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 3h69_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 0.000 175.931 175.900 0.052 0.000 1.272 176 Y CA 0.000 58.183 58.100 0.139 0.000 1.940 176 Y CB 0.000 38.581 38.460 0.201 0.000 1.050 177 S N 2.422 117.899 115.700 -0.372 0.000 2.651 177 S HA 0.514 4.986 4.470 0.004 0.000 0.246 177 S C 0.547 174.611 174.600 -0.894 0.000 1.039 177 S CA -0.058 57.906 58.200 -0.393 0.000 1.013 177 S CB 0.681 63.810 63.200 -0.118 0.000 0.861 177 S HN 0.928 nan 8.310 nan 0.000 0.485 178 G N 2.034 109.708 108.800 -1.877 0.000 2.525 178 G HA2 0.588 4.550 3.960 0.004 0.000 0.287 178 G HA3 0.588 4.550 3.960 0.004 0.000 0.287 178 G C -3.014 171.157 174.900 -1.214 0.000 1.350 178 G CA -2.099 41.587 45.100 -2.356 0.000 1.039 178 G HN 0.173 nan 8.290 nan 0.000 0.513 179 P HA 0.135 nan 4.420 nan 0.000 0.264 179 P C -0.558 176.796 177.300 0.089 0.000 1.183 179 P CA 0.450 63.293 63.100 -0.429 0.000 0.763 179 P CB 0.475 31.763 31.700 -0.687 0.000 0.807 180 K N 2.643 123.151 120.400 0.179 0.000 2.375 180 K HA 0.447 4.770 4.320 0.004 0.000 0.249 180 K C -0.074 176.604 176.600 0.131 0.000 0.942 180 K CA -0.963 55.428 56.287 0.173 0.000 0.806 180 K CB 1.917 34.450 32.500 0.056 0.000 1.227 180 K HN 0.372 nan 8.250 nan 0.000 0.430 181 L N 1.855 122.999 121.223 -0.131 0.000 2.452 181 L HA 0.155 4.497 4.340 0.004 0.000 0.267 181 L C 0.489 177.252 176.870 -0.177 0.000 1.188 181 L CA -0.009 54.609 54.840 -0.370 0.000 0.821 181 L CB 0.284 42.076 42.059 -0.445 0.000 1.102 181 L HN 0.414 nan 8.230 nan 0.000 0.470 182 E N 2.169 122.266 120.200 -0.172 0.000 2.109 182 E HA 0.122 4.474 4.350 0.004 0.000 0.278 182 E C -0.915 175.615 176.600 -0.117 0.000 0.954 182 E CA -0.569 55.767 56.400 -0.107 0.000 0.779 182 E CB 0.782 30.437 29.700 -0.075 0.000 1.093 182 E HN 0.475 nan 8.360 nan 0.000 0.401 183 D N 2.860 123.203 120.400 -0.096 0.000 2.708 183 D HA -0.205 4.437 4.640 0.004 0.000 0.236 183 D C 0.876 177.108 176.300 -0.114 0.000 1.146 183 D CA 1.414 55.359 54.000 -0.092 0.000 0.662 183 D CB -1.343 39.409 40.800 -0.079 0.000 1.059 183 D HN 1.042 nan 8.370 nan 0.000 0.428 184 G N -0.263 108.457 108.800 -0.133 0.000 2.166 184 G HA2 -0.362 3.600 3.960 0.004 0.000 0.260 184 G HA3 -0.362 3.600 3.960 0.004 0.000 0.260 184 G C 0.221 175.000 174.900 -0.201 0.000 0.986 184 G CA 1.054 46.062 45.100 -0.153 0.000 0.683 184 G HN 0.740 nan 8.290 nan 0.000 0.527 185 K N -0.043 120.219 120.400 -0.230 0.000 2.477 185 K HA 0.685 5.007 4.320 0.004 0.000 0.255 185 K C -0.334 176.059 176.600 -0.346 0.000 0.952 185 K CA -0.851 55.279 56.287 -0.261 0.000 0.826 185 K CB 1.912 34.298 32.500 -0.189 0.000 1.331 185 K HN 0.279 nan 8.250 nan 0.000 0.437 186 V N 2.676 122.361 119.914 -0.382 0.000 2.637 186 V HA 0.249 4.371 4.120 0.004 0.000 0.296 186 V C 0.498 176.448 176.094 -0.240 0.000 1.046 186 V CA 0.342 62.390 62.300 -0.420 0.000 1.066 186 V CB 0.867 32.489 31.823 -0.335 0.000 0.968 186 V HN 1.046 nan 8.190 nan 0.000 0.483 187 T N 1.958 116.434 114.554 -0.129 0.000 2.864 187 T HA 0.455 4.808 4.350 0.004 0.000 0.289 187 T C 0.913 175.592 174.700 -0.036 0.000 1.082 187 T CA -0.635 61.414 62.100 -0.086 0.000 1.009 187 T CB 1.486 70.327 68.868 -0.044 0.000 1.234 187 T HN 0.298 nan 8.240 nan 0.000 0.526 188 I N 0.972 121.523 120.570 -0.032 0.000 2.394 188 I HA -0.110 4.062 4.170 0.004 0.000 0.251 188 I C 1.981 178.103 176.117 0.008 0.000 1.136 188 I CA 1.440 62.747 61.300 0.011 0.000 1.425 188 I CB -0.802 37.242 38.000 0.074 0.000 1.079 188 I HN 0.787 nan 8.210 nan 0.000 0.425 189 S N 1.070 116.774 115.700 0.008 0.000 2.402 189 S HA -0.199 4.273 4.470 0.004 0.000 0.229 189 S C 1.788 176.363 174.600 -0.042 0.000 1.021 189 S CA 1.100 59.291 58.200 -0.014 0.000 0.974 189 S CB -0.741 62.454 63.200 -0.008 0.000 0.800 189 S HN 0.575 nan 8.310 nan 0.000 0.484 190 F N 2.657 122.527 119.950 -0.133 0.000 2.102 190 F HA -0.126 4.404 4.527 0.004 0.000 0.298 190 F C 2.145 177.826 175.800 -0.198 0.000 1.105 190 F CA 1.314 59.215 58.000 -0.166 0.000 1.239 190 F CB -0.330 38.566 39.000 -0.173 0.000 0.991 190 F HN 0.030 nan 8.300 nan 0.000 0.474 191 M N 0.870 120.329 119.600 -0.235 0.000 2.080 191 M HA -0.212 4.270 4.480 0.004 0.000 0.260 191 M C 2.035 178.154 176.300 -0.302 0.000 1.068 191 M CA 1.785 56.841 55.300 -0.407 0.000 1.109 191 M CB -1.330 30.960 32.600 -0.516 0.000 1.342 191 M HN 0.168 nan 8.290 nan 0.000 0.405 192 K N -0.160 120.144 120.400 -0.159 0.000 2.097 192 K HA -0.150 4.173 4.320 0.004 0.000 0.206 192 K C 1.957 178.478 176.600 -0.131 0.000 1.049 192 K CA 1.231 57.470 56.287 -0.081 0.000 0.933 192 K CB -0.193 32.289 32.500 -0.029 0.000 0.717 192 K HN 0.464 nan 8.250 nan 0.000 0.442 193 E N 0.677 120.739 120.200 -0.231 0.000 2.106 193 E HA -0.171 4.181 4.350 0.004 0.000 0.192 193 E C 1.976 178.396 176.600 -0.300 0.000 0.984 193 E CA 0.639 56.891 56.400 -0.246 0.000 0.806 193 E CB -0.029 29.479 29.700 -0.320 0.000 0.750 193 E HN 0.097 nan 8.360 nan 0.000 0.458 194 L N 0.772 121.671 121.223 -0.539 0.000 2.017 194 L HA -0.182 4.160 4.340 0.004 0.000 0.208 194 L C 2.194 178.870 176.870 -0.322 0.000 1.073 194 L CA 1.696 56.170 54.840 -0.610 0.000 0.745 194 L CB -0.315 41.247 42.059 -0.829 0.000 0.894 194 L HN 0.144 nan 8.230 nan 0.000 0.432 195 M N -1.389 118.161 119.600 -0.084 0.000 2.080 195 M HA -0.268 4.214 4.480 0.004 0.000 0.260 195 M C 2.325 178.758 176.300 0.223 0.000 1.068 195 M CA 2.127 57.556 55.300 0.214 0.000 1.109 195 M CB -0.485 32.242 32.600 0.212 0.000 1.342 195 M HN 0.329 nan 8.290 nan 0.000 0.405 196 Q N 0.219 120.093 119.800 0.123 0.000 2.084 196 Q HA -0.197 4.145 4.340 0.004 0.000 0.202 196 Q C 1.837 177.949 176.000 0.187 0.000 0.978 196 Q CA 1.883 57.772 55.803 0.143 0.000 0.844 196 Q CB -0.580 28.220 28.738 0.103 0.000 0.898 196 Q HN 0.656 nan 8.270 nan 0.000 0.426 197 W N -0.457 120.795 121.300 -0.081 0.000 2.335 197 W HA -0.273 4.389 4.660 0.004 0.000 0.311 197 W C 1.278 177.817 176.519 0.032 0.000 1.213 197 W CA 1.522 58.815 57.345 -0.087 0.000 1.274 197 W CB -0.200 29.115 29.460 -0.241 0.000 1.148 197 W HN 0.256 nan 8.180 nan 0.000 0.498 198 Y N 0.753 121.114 120.300 0.102 0.000 2.220 198 Y HA -0.159 4.393 4.550 0.003 0.000 0.291 198 Y C 2.518 178.376 175.900 -0.069 0.000 1.129 198 Y CA 1.459 59.472 58.100 -0.145 0.000 1.161 198 Y CB -1.375 36.762 38.460 -0.538 0.000 0.997 198 Y HN -0.016 nan 8.280 nan 0.000 0.522 199 K N 0.254 120.852 120.400 0.330 0.000 2.113 199 K HA -0.202 4.120 4.320 0.004 0.000 0.208 199 K C 0.751 177.529 176.600 0.297 0.000 1.047 199 K CA 1.956 58.434 56.287 0.318 0.000 0.928 199 K CB -0.119 32.542 32.500 0.270 0.000 0.716 199 K HN 0.212 nan 8.250 nan 0.000 0.446 200 D N 0.478 120.963 120.400 0.141 0.000 2.349 200 D HA -0.035 4.607 4.640 0.004 0.000 0.224 200 D C -0.152 176.137 176.300 -0.018 0.000 1.029 200 D CA 0.419 54.441 54.000 0.037 0.000 0.879 200 D CB 0.413 41.173 40.800 -0.068 0.000 0.906 200 D HN 0.252 nan 8.370 nan 0.000 0.528 201 Q N -0.633 119.192 119.800 0.042 0.000 2.504 201 Q HA -0.176 4.166 4.340 0.004 0.000 0.274 201 Q C -0.414 175.540 176.000 -0.076 0.000 1.103 201 Q CA 0.760 56.595 55.803 0.053 0.000 0.962 201 Q CB -1.267 27.537 28.738 0.110 0.000 1.322 201 Q HN 0.341 nan 8.270 nan 0.000 0.500 202 K N 0.665 120.911 120.400 -0.255 0.000 2.210 202 K HA 0.578 4.900 4.320 0.004 0.000 0.236 202 K C -0.069 176.530 176.600 -0.002 0.000 1.016 202 K CA -0.772 55.277 56.287 -0.397 0.000 0.913 202 K CB 1.205 32.890 32.500 -1.357 0.000 1.141 202 K HN -0.002 nan 8.250 nan 0.000 0.462 203 K N 1.555 122.084 120.400 0.215 0.000 2.182 203 K HA 0.246 4.568 4.320 0.004 0.000 0.262 203 K C -0.935 176.127 176.600 0.770 0.000 0.957 203 K CA -0.755 55.791 56.287 0.433 0.000 0.842 203 K CB 0.890 33.495 32.500 0.175 0.000 1.099 203 K HN 0.366 nan 8.250 nan 0.000 0.438 204 L N 4.212 125.874 121.223 0.731 0.000 2.416 204 L HA 0.178 4.520 4.340 0.004 0.000 0.272 204 L C -0.283 176.881 176.870 0.490 0.000 1.161 204 L CA 0.243 55.450 54.840 0.611 0.000 0.845 204 L CB 0.291 42.654 42.059 0.506 0.000 1.119 204 L HN 0.753 nan 8.230 nan 0.000 0.464 205 H N 3.356 122.465 119.070 0.064 0.000 2.972 205 H HA 0.057 4.614 4.556 0.003 0.000 0.343 205 H C 1.309 176.664 175.328 0.046 0.000 1.054 205 H CA 1.052 56.939 56.048 -0.268 0.000 1.412 205 H CB 0.723 29.836 29.762 -1.082 0.000 1.385 205 H HN 0.686 nan 8.280 nan 0.000 0.600 206 R N 3.489 123.891 120.500 -0.164 0.000 2.139 206 R HA -0.180 4.162 4.340 0.004 0.000 0.243 206 R C 1.120 177.448 176.300 0.046 0.000 1.145 206 R CA 1.946 58.061 56.100 0.025 0.000 0.976 206 R CB -0.169 30.144 30.300 0.022 0.000 0.866 206 R HN 0.551 nan 8.270 nan 0.000 0.449 207 K N 0.273 120.827 120.400 0.256 0.000 2.228 207 K HA 0.033 4.355 4.320 0.004 0.000 0.202 207 K C 2.132 178.803 176.600 0.118 0.000 1.051 207 K CA 1.104 57.491 56.287 0.168 0.000 0.960 207 K CB 0.046 32.623 32.500 0.128 0.000 0.743 207 K HN 0.214 nan 8.250 nan 0.000 0.458 208 C N 0.783 120.148 119.300 0.108 0.000 2.476 208 C HA 0.000 4.462 4.460 0.004 0.000 0.278 208 C C 2.900 177.913 174.990 0.038 0.000 1.274 208 C CA 0.738 59.786 59.018 0.051 0.000 1.713 208 C CB -0.772 27.040 27.740 0.120 0.000 2.039 208 C HN 0.526 nan 8.230 nan 0.000 0.484 209 A N -0.167 122.691 122.820 0.062 0.000 1.883 209 A HA -0.272 4.051 4.320 0.004 0.000 0.217 209 A C 2.027 179.526 177.584 -0.141 0.000 1.186 209 A CA 2.100 54.116 52.037 -0.035 0.000 0.624 209 A CB -1.121 17.759 19.000 -0.199 0.000 0.822 209 A HN 0.686 nan 8.150 nan 0.000 0.444 210 Y N 0.400 120.569 120.300 -0.218 0.000 2.145 210 Y HA -0.260 4.293 4.550 0.003 0.000 0.286 210 Y C 2.564 178.354 175.900 -0.183 0.000 1.145 210 Y CA 2.386 60.354 58.100 -0.220 0.000 1.148 210 Y CB -0.434 37.924 38.460 -0.171 0.000 0.981 210 Y HN 0.440 nan 8.280 nan 0.000 0.507 211 Q N 0.082 119.829 119.800 -0.088 0.000 2.084 211 Q HA -0.195 4.147 4.340 0.004 0.000 0.202 211 Q C 2.322 178.158 176.000 -0.273 0.000 0.978 211 Q CA 2.161 57.851 55.803 -0.188 0.000 0.844 211 Q CB -0.244 28.434 28.738 -0.100 0.000 0.898 211 Q HN 0.589 nan 8.270 nan 0.000 0.426 212 I N 0.610 121.047 120.570 -0.222 0.000 2.151 212 I HA -0.345 3.827 4.170 0.004 0.000 0.243 212 I C 2.227 178.173 176.117 -0.284 0.000 1.080 212 I CA 1.283 62.461 61.300 -0.203 0.000 1.339 212 I CB -0.368 37.596 38.000 -0.060 0.000 1.039 212 I HN 0.233 nan 8.210 nan 0.000 0.409 213 L N 0.300 121.310 121.223 -0.355 0.000 2.017 213 L HA -0.175 4.168 4.340 0.004 0.000 0.208 213 L C 2.706 179.295 176.870 -0.469 0.000 1.073 213 L CA 1.463 56.035 54.840 -0.447 0.000 0.745 213 L CB -0.685 41.046 42.059 -0.546 0.000 0.894 213 L HN 0.299 nan 8.230 nan 0.000 0.432 214 V N -2.631 116.947 119.914 -0.560 0.000 2.667 214 V HA -0.196 3.926 4.120 0.004 0.000 0.252 214 V C 2.046 177.934 176.094 -0.343 0.000 1.065 214 V CA 1.226 63.244 62.300 -0.471 0.000 1.083 214 V CB -0.361 31.136 31.823 -0.544 0.000 0.692 214 V HN 0.496 nan 8.190 nan 0.000 0.468 215 Q N -0.118 119.489 119.800 -0.322 0.000 2.137 215 Q HA -0.000 4.342 4.340 0.004 0.000 0.198 215 Q C 2.417 178.258 176.000 -0.265 0.000 0.960 215 Q CA 1.536 57.184 55.803 -0.258 0.000 0.847 215 Q CB -0.057 28.543 28.738 -0.230 0.000 0.915 215 Q HN 0.577 nan 8.270 nan 0.000 0.448 216 V N 1.228 120.950 119.914 -0.320 0.000 2.515 216 V HA -0.244 3.879 4.120 0.004 0.000 0.250 216 V C 2.238 178.131 176.094 -0.334 0.000 1.058 216 V CA 1.642 63.725 62.300 -0.362 0.000 1.064 216 V CB -0.218 31.274 31.823 -0.553 0.000 0.675 216 V HN 0.259 nan 8.190 nan 0.000 0.461 217 K N 0.011 120.216 120.400 -0.325 0.000 2.057 217 K HA -0.275 4.047 4.320 0.004 0.000 0.207 217 K C 2.075 178.476 176.600 -0.331 0.000 1.049 217 K CA 2.141 58.271 56.287 -0.261 0.000 0.931 217 K CB -0.144 32.223 32.500 -0.222 0.000 0.714 217 K HN 0.586 nan 8.250 nan 0.000 0.440 218 E N 0.214 120.239 120.200 -0.292 0.000 2.031 218 E HA -0.164 4.188 4.350 0.004 0.000 0.193 218 E C 1.742 178.188 176.600 -0.258 0.000 0.994 218 E CA 1.823 58.055 56.400 -0.281 0.000 0.800 218 E CB -0.212 29.355 29.700 -0.220 0.000 0.752 218 E HN 0.127 nan 8.360 nan 0.000 0.447 219 V N 1.015 120.807 119.914 -0.204 0.000 2.252 219 V HA -0.296 3.827 4.120 0.004 0.000 0.249 219 V C 2.566 178.583 176.094 -0.129 0.000 1.056 219 V CA 2.108 64.321 62.300 -0.145 0.000 1.022 219 V CB -0.655 31.102 31.823 -0.111 0.000 0.641 219 V HN 0.348 nan 8.190 nan 0.000 0.445 220 L N 0.987 122.134 121.223 -0.126 0.000 2.191 220 L HA -0.124 4.218 4.340 0.004 0.000 0.212 220 L C 2.513 179.325 176.870 -0.098 0.000 1.103 220 L CA 1.674 56.502 54.840 -0.021 0.000 0.769 220 L CB -0.672 41.441 42.059 0.091 0.000 0.908 220 L HN 0.568 nan 8.230 nan 0.000 0.438 221 S N -1.467 113.967 115.700 -0.444 0.000 2.561 221 S HA -0.017 4.455 4.470 0.004 0.000 0.225 221 S C 1.636 175.947 174.600 -0.483 0.000 0.977 221 S CA 0.203 57.833 58.200 -0.949 0.000 0.926 221 S CB -0.047 62.177 63.200 -1.627 0.000 0.769 221 S HN 0.226 nan 8.310 nan 0.000 0.533 222 K N 1.062 121.311 120.400 -0.252 0.000 2.404 222 K HA 0.392 4.714 4.320 0.004 0.000 0.194 222 K C 0.271 176.851 176.600 -0.033 0.000 1.023 222 K CA -0.089 56.119 56.287 -0.133 0.000 1.094 222 K CB -0.304 32.131 32.500 -0.108 0.000 0.841 222 K HN 0.463 nan 8.250 nan 0.000 0.523 223 L N 1.083 122.316 121.223 0.017 0.000 2.395 223 L HA 0.147 4.489 4.340 0.004 0.000 0.269 223 L C 0.975 177.913 176.870 0.113 0.000 1.133 223 L CA -0.402 54.484 54.840 0.077 0.000 0.812 223 L CB 1.098 43.227 42.059 0.116 0.000 1.125 223 L HN -0.048 nan 8.230 nan 0.000 0.452 224 S N 0.684 116.441 115.700 0.096 0.000 2.569 224 S HA -0.024 4.448 4.470 0.004 0.000 0.274 224 S C 1.311 175.986 174.600 0.125 0.000 1.353 224 S CA -0.308 57.953 58.200 0.102 0.000 1.023 224 S CB 0.921 64.165 63.200 0.074 0.000 0.876 224 S HN 0.715 nan 8.310 nan 0.000 0.540 225 T N 2.845 117.473 114.554 0.124 0.000 2.803 225 T HA -0.091 4.261 4.350 0.004 0.000 0.269 225 T C 0.448 175.211 174.700 0.106 0.000 1.052 225 T CA 1.022 63.195 62.100 0.121 0.000 1.136 225 T CB -0.265 68.665 68.868 0.104 0.000 0.864 225 T HN 0.438 nan 8.240 nan 0.000 0.467 226 L N 2.369 123.645 121.223 0.089 0.000 2.294 226 L HA 0.487 4.829 4.340 0.004 0.000 0.283 226 L C -0.654 176.252 176.870 0.060 0.000 1.015 226 L CA -0.729 54.156 54.840 0.075 0.000 0.831 226 L CB 0.993 43.093 42.059 0.068 0.000 1.217 226 L HN -0.181 nan 8.230 nan 0.000 0.420 227 V N 4.920 124.866 119.914 0.053 0.000 2.555 227 V HA 0.230 4.353 4.120 0.004 0.000 0.286 227 V C 0.230 176.318 176.094 -0.009 0.000 1.044 227 V CA -0.259 62.059 62.300 0.031 0.000 1.026 227 V CB 0.825 32.661 31.823 0.022 0.000 0.981 227 V HN 0.739 nan 8.190 nan 0.000 0.480 228 E N 2.807 123.002 120.200 -0.009 0.000 2.145 228 E HA 0.448 4.800 4.350 0.004 0.000 0.262 228 E C -0.768 175.810 176.600 -0.036 0.000 0.883 228 E CA -0.377 56.010 56.400 -0.022 0.000 0.748 228 E CB 1.765 31.463 29.700 -0.005 0.000 1.140 228 E HN 0.676 nan 8.360 nan 0.000 0.417 229 T N 1.810 116.325 114.554 -0.066 0.000 2.856 229 T HA 0.374 4.727 4.350 0.004 0.000 0.283 229 T C -0.262 174.414 174.700 -0.040 0.000 1.008 229 T CA -0.533 61.526 62.100 -0.068 0.000 0.997 229 T CB 1.653 70.432 68.868 -0.149 0.000 0.992 229 T HN 0.187 nan 8.240 nan 0.000 0.454 230 T N 3.383 117.928 114.554 -0.016 0.000 2.771 230 T HA 0.513 4.865 4.350 0.004 0.000 0.281 230 T C -0.906 173.797 174.700 0.006 0.000 0.982 230 T CA -0.532 61.565 62.100 -0.005 0.000 0.978 230 T CB 0.742 69.612 68.868 0.004 0.000 0.930 230 T HN 0.179 nan 8.240 nan 0.000 0.447 231 L N 4.475 125.698 121.223 0.000 0.000 2.280 231 L HA 0.495 4.837 4.340 0.004 0.000 0.287 231 L C 0.053 176.927 176.870 0.006 0.000 1.023 231 L CA -0.456 54.388 54.840 0.006 0.000 0.819 231 L CB 0.712 42.767 42.059 -0.006 0.000 1.212 231 L HN 0.505 nan 8.230 nan 0.000 0.420 232 K N 2.339 122.746 120.400 0.011 0.000 2.120 232 K HA 0.159 4.481 4.320 0.004 0.000 0.245 232 K C 1.085 177.685 176.600 0.000 0.000 1.024 232 K CA -0.021 56.270 56.287 0.007 0.000 0.906 232 K CB 0.620 33.126 32.500 0.010 0.000 1.051 232 K HN 0.672 nan 8.250 nan 0.000 0.491 233 E N -0.214 119.985 120.200 -0.000 0.000 2.153 233 E HA -0.184 4.168 4.350 0.004 0.000 0.194 233 E C 0.842 177.437 176.600 -0.010 0.000 0.988 233 E CA 1.614 58.012 56.400 -0.003 0.000 0.811 233 E CB -0.322 29.377 29.700 -0.001 0.000 0.746 233 E HN 0.677 nan 8.360 nan 0.000 0.466 234 T N -1.603 112.943 114.554 -0.012 0.000 3.144 234 T HA 0.150 4.503 4.350 0.004 0.000 0.249 234 T C 0.281 174.961 174.700 -0.034 0.000 1.089 234 T CA -0.338 61.749 62.100 -0.022 0.000 0.989 234 T CB 0.038 68.894 68.868 -0.021 0.000 0.992 234 T HN 0.066 nan 8.240 nan 0.000 0.540 235 E N 1.635 121.818 120.200 -0.028 0.000 2.283 235 E HA 0.495 4.847 4.350 0.004 0.000 0.271 235 E C 0.044 176.611 176.600 -0.056 0.000 1.031 235 E CA -0.815 55.562 56.400 -0.038 0.000 0.868 235 E CB 1.013 30.707 29.700 -0.009 0.000 1.094 235 E HN 0.534 nan 8.360 nan 0.000 0.401 236 K N 1.425 121.772 120.400 -0.088 0.000 2.409 236 K HA 0.743 5.065 4.320 0.004 0.000 0.252 236 K C -1.187 175.337 176.600 -0.127 0.000 1.036 236 K CA -0.849 55.363 56.287 -0.124 0.000 0.871 236 K CB 1.846 34.218 32.500 -0.213 0.000 1.374 236 K HN 0.520 nan 8.250 nan 0.000 0.459 237 I N 0.338 120.821 120.570 -0.145 0.000 2.787 237 I HA 0.224 4.396 4.170 0.004 0.000 0.294 237 I C -1.627 174.391 176.117 -0.164 0.000 1.365 237 I CA -0.268 60.948 61.300 -0.140 0.000 1.029 237 I CB 2.799 40.768 38.000 -0.052 0.000 1.313 237 I HN 0.793 nan 8.210 nan 0.000 0.431 238 T N 5.683 120.068 114.554 -0.282 0.000 2.824 238 T HA 0.598 4.950 4.350 0.004 0.000 0.280 238 T C -0.856 173.727 174.700 -0.196 0.000 0.995 238 T CA -0.428 61.528 62.100 -0.239 0.000 1.009 238 T CB 1.648 70.133 68.868 -0.639 0.000 0.955 238 T HN 0.254 nan 8.240 nan 0.000 0.452 239 V N 2.644 122.514 119.914 -0.073 0.000 2.448 239 V HA 0.459 4.581 4.120 0.004 0.000 0.295 239 V C -0.122 175.947 176.094 -0.041 0.000 1.025 239 V CA -0.836 61.425 62.300 -0.065 0.000 0.859 239 V CB 1.252 33.070 31.823 -0.009 0.000 0.988 239 V HN 1.034 nan 8.190 nan 0.000 0.431 240 C N 3.299 122.494 119.300 -0.175 0.000 2.529 240 C HA 0.941 5.403 4.460 0.004 0.000 0.329 240 C C 1.180 176.154 174.990 -0.028 0.000 1.194 240 C CA -0.157 58.787 59.018 -0.125 0.000 1.779 240 C CB 1.382 28.814 27.740 -0.513 0.000 2.322 240 C HN 1.072 nan 8.230 nan 0.000 0.500 241 G N 0.509 109.335 108.800 0.043 0.000 3.019 241 G HA2 0.470 4.432 3.960 0.004 0.000 0.152 241 G HA3 0.470 4.432 3.960 0.004 0.000 0.152 241 G C -1.067 173.824 174.900 -0.015 0.000 1.320 241 G CA -0.206 44.924 45.100 0.049 0.000 1.013 241 G HN 0.706 nan 8.290 nan 0.000 0.593 242 D N -0.127 120.169 120.400 -0.173 0.000 2.399 242 D HA 0.369 5.012 4.640 0.004 0.000 0.241 242 D C 1.234 177.359 176.300 -0.292 0.000 1.133 242 D CA 0.592 54.428 54.000 -0.274 0.000 0.890 242 D CB 1.508 42.136 40.800 -0.287 0.000 1.201 242 D HN 0.371 nan 8.370 nan 0.000 0.432 243 T N -2.657 111.794 114.554 -0.172 0.000 2.964 243 T HA -0.010 4.342 4.350 0.004 0.000 0.250 243 T C 0.403 175.144 174.700 0.069 0.000 0.982 243 T CA -0.207 61.897 62.100 0.006 0.000 0.959 243 T CB -0.030 68.931 68.868 0.157 0.000 1.141 243 T HN 0.465 nan 8.240 nan 0.000 0.494 244 H N 1.867 120.952 119.070 0.024 0.000 2.677 244 H HA -0.153 4.405 4.556 0.003 0.000 0.321 244 H C 1.554 176.924 175.328 0.070 0.000 1.171 244 H CA 1.004 57.067 56.048 0.025 0.000 1.139 244 H CB -1.859 27.970 29.762 0.113 0.000 1.515 244 H HN 0.950 nan 8.280 nan 0.000 0.423 245 G N 0.549 109.450 108.800 0.168 0.000 2.175 245 G HA2 -0.362 3.600 3.960 0.004 0.000 0.265 245 G HA3 -0.362 3.600 3.960 0.004 0.000 0.265 245 G C 0.441 175.532 174.900 0.319 0.000 0.979 245 G CA 0.613 45.833 45.100 0.198 0.000 0.663 245 G HN 0.605 nan 8.290 nan 0.000 0.533 246 Q N -0.322 119.651 119.800 0.287 0.000 2.844 246 Q HA 0.457 4.799 4.340 0.004 0.000 0.235 246 Q C 1.146 177.302 176.000 0.260 0.000 1.336 246 Q CA -0.752 55.242 55.803 0.318 0.000 1.026 246 Q CB 0.008 28.898 28.738 0.253 0.000 1.513 246 Q HN 0.427 nan 8.270 nan 0.000 0.577 247 F N 0.903 120.933 119.950 0.135 0.000 2.126 247 F HA -0.270 4.259 4.527 0.003 0.000 0.299 247 F C 0.920 176.584 175.800 -0.226 0.000 1.096 247 F CA 1.682 59.615 58.000 -0.111 0.000 1.255 247 F CB 0.132 38.968 39.000 -0.272 0.000 0.997 247 F HN 0.416 nan 8.300 nan 0.000 0.479 248 Y N 0.131 120.315 120.300 -0.192 0.000 2.457 248 Y HA -0.113 4.439 4.550 0.003 0.000 0.292 248 Y C 2.281 178.089 175.900 -0.154 0.000 1.125 248 Y CA 1.146 59.101 58.100 -0.242 0.000 1.254 248 Y CB -0.665 37.745 38.460 -0.083 0.000 1.012 248 Y HN 0.069 nan 8.280 nan 0.000 0.555 249 D N -0.281 120.172 120.400 0.087 0.000 2.194 249 D HA -0.112 4.531 4.640 0.004 0.000 0.204 249 D C 2.148 178.419 176.300 -0.049 0.000 0.964 249 D CA 0.643 54.718 54.000 0.124 0.000 0.846 249 D CB -0.237 40.726 40.800 0.271 0.000 0.962 249 D HN 0.277 nan 8.370 nan 0.000 0.490 250 L N 0.993 122.109 121.223 -0.178 0.000 2.017 250 L HA -0.127 4.215 4.340 0.004 0.000 0.208 250 L C 2.194 178.692 176.870 -0.619 0.000 1.073 250 L CA 1.378 55.983 54.840 -0.393 0.000 0.745 250 L CB -0.565 41.278 42.059 -0.360 0.000 0.894 250 L HN -0.032 nan 8.230 nan 0.000 0.432 251 L N -0.355 120.533 121.223 -0.560 0.000 2.012 251 L HA -0.260 4.082 4.340 0.004 0.000 0.210 251 L C 2.452 179.209 176.870 -0.188 0.000 1.073 251 L CA 1.698 56.329 54.840 -0.349 0.000 0.748 251 L CB -1.003 40.828 42.059 -0.380 0.000 0.891 251 L HN 0.429 nan 8.230 nan 0.000 0.431 252 N N 0.881 119.484 118.700 -0.161 0.000 2.061 252 N HA -0.220 4.523 4.740 0.004 0.000 0.193 252 N C 1.753 177.126 175.510 -0.229 0.000 1.030 252 N CA 1.624 54.607 53.050 -0.113 0.000 0.856 252 N CB -0.229 38.242 38.487 -0.028 0.000 1.023 252 N HN 0.252 nan 8.380 nan 0.000 0.424 253 I N -0.535 119.790 120.570 -0.408 0.000 2.151 253 I HA -0.305 3.867 4.170 0.004 0.000 0.243 253 I C 1.562 177.554 176.117 -0.210 0.000 1.080 253 I CA 1.103 62.115 61.300 -0.480 0.000 1.339 253 I CB -0.465 37.230 38.000 -0.510 0.000 1.039 253 I HN 0.068 nan 8.210 nan 0.000 0.409 254 F N 1.177 121.037 119.950 -0.151 0.000 2.186 254 F HA -0.143 4.385 4.527 0.003 0.000 0.299 254 F C 2.499 178.253 175.800 -0.076 0.000 1.090 254 F CA 1.041 58.973 58.000 -0.114 0.000 1.307 254 F CB -1.047 37.871 39.000 -0.137 0.000 1.019 254 F HN 0.126 nan 8.300 nan 0.000 0.489 255 E N 0.374 120.641 120.200 0.111 0.000 2.051 255 E HA -0.174 4.178 4.350 0.004 0.000 0.192 255 E C 2.310 178.939 176.600 0.049 0.000 0.991 255 E CA 1.205 57.643 56.400 0.063 0.000 0.799 255 E CB -0.421 29.304 29.700 0.042 0.000 0.748 255 E HN 0.350 nan 8.360 nan 0.000 0.449 256 L N 0.501 121.737 121.223 0.020 0.000 2.046 256 L HA -0.161 4.181 4.340 0.004 0.000 0.208 256 L C 2.082 178.992 176.870 0.067 0.000 1.077 256 L CA 1.084 55.958 54.840 0.057 0.000 0.747 256 L CB -0.204 41.896 42.059 0.068 0.000 0.896 256 L HN 0.136 nan 8.230 nan 0.000 0.432 257 N N -0.878 117.829 118.700 0.011 0.000 2.181 257 N HA 0.193 4.935 4.740 0.004 0.000 0.207 257 N C 0.161 175.690 175.510 0.032 0.000 1.182 257 N CA 0.706 53.742 53.050 -0.023 0.000 0.893 257 N CB 1.030 39.316 38.487 -0.335 0.000 1.032 257 N HN 0.271 nan 8.380 nan 0.000 0.513 258 G N 0.371 109.214 108.800 0.072 0.000 2.690 258 G HA2 -0.169 3.793 3.960 0.004 0.000 0.686 258 G HA3 -0.169 3.793 3.960 0.004 0.000 0.686 258 G C -0.841 174.078 174.900 0.031 0.000 1.277 258 G CA -0.512 44.610 45.100 0.037 0.000 0.799 258 G HN 0.192 nan 8.290 nan 0.000 0.613 259 L N 2.173 123.321 121.223 -0.125 0.000 2.464 259 L HA 0.353 4.695 4.340 0.004 0.000 0.264 259 L C -1.335 175.339 176.870 -0.327 0.000 1.199 259 L CA -1.576 53.015 54.840 -0.416 0.000 0.818 259 L CB 0.617 42.479 42.059 -0.328 0.000 1.102 259 L HN 0.417 nan 8.230 nan 0.000 0.473 260 P HA 0.070 nan 4.420 nan 0.000 0.267 260 P C -0.791 176.211 177.300 -0.496 0.000 1.200 260 P CA -0.040 62.868 63.100 -0.320 0.000 0.772 260 P CB 1.029 32.342 31.700 -0.645 0.000 0.855 261 S N 0.245 115.591 115.700 -0.591 0.000 2.655 261 S HA 0.228 4.700 4.470 0.004 0.000 0.266 261 S C 0.537 174.664 174.600 -0.788 0.000 1.149 261 S CA -0.677 56.907 58.200 -1.026 0.000 0.818 261 S CB 0.413 63.322 63.200 -0.485 0.000 1.130 261 S HN 0.208 nan 8.310 nan 0.000 0.476 262 E N 0.910 120.694 120.200 -0.692 0.000 2.265 262 E HA 0.001 4.353 4.350 0.004 0.000 0.196 262 E C 1.504 177.736 176.600 -0.614 0.000 0.996 262 E CA 1.595 57.563 56.400 -0.719 0.000 0.832 262 E CB -0.398 29.038 29.700 -0.440 0.000 0.756 262 E HN 0.803 nan 8.360 nan 0.000 0.491 263 T N -2.888 111.444 114.554 -0.371 0.000 3.054 263 T HA 0.093 4.445 4.350 0.004 0.000 0.255 263 T C 0.487 175.056 174.700 -0.217 0.000 1.035 263 T CA -0.437 61.509 62.100 -0.256 0.000 0.941 263 T CB -0.145 68.614 68.868 -0.181 0.000 1.026 263 T HN 0.047 nan 8.240 nan 0.000 0.533 264 N N 2.014 120.579 118.700 -0.225 0.000 2.765 264 N HA 0.298 5.040 4.740 0.004 0.000 0.277 264 N C -3.185 172.253 175.510 -0.120 0.000 1.750 264 N CA -1.541 51.394 53.050 -0.192 0.000 0.827 264 N CB 1.342 39.736 38.487 -0.155 0.000 1.200 264 N HN 0.127 nan 8.380 nan 0.000 0.494 265 P HA 0.124 nan 4.420 nan 0.000 0.272 265 P C -1.289 176.023 177.300 0.020 0.000 1.223 265 P CA 0.412 63.572 63.100 0.100 0.000 0.784 265 P CB 0.505 32.303 31.700 0.164 0.000 0.923 266 Y N 0.333 120.694 120.300 0.102 0.000 2.512 266 Y HA 0.558 5.110 4.550 0.004 0.000 0.348 266 Y C 0.074 175.931 175.900 -0.073 0.000 0.990 266 Y CA -0.588 57.491 58.100 -0.036 0.000 1.033 266 Y CB 1.686 40.133 38.460 -0.021 0.000 1.259 266 Y HN 0.126 nan 8.280 nan 0.000 0.461 267 I N 3.191 123.790 120.570 0.048 0.000 2.436 267 I HA 0.326 4.498 4.170 0.004 0.000 0.289 267 I C -1.421 174.684 176.117 -0.019 0.000 1.010 267 I CA -0.582 60.761 61.300 0.070 0.000 1.098 267 I CB 1.291 39.320 38.000 0.049 0.000 1.266 267 I HN 0.349 nan 8.210 nan 0.000 0.434 268 F N 4.145 124.120 119.950 0.041 0.000 2.388 268 F HA 0.296 4.826 4.527 0.004 0.000 0.358 268 F C 0.864 176.845 175.800 0.302 0.000 1.122 268 F CA -0.633 57.478 58.000 0.185 0.000 1.056 268 F CB 0.894 40.019 39.000 0.208 0.000 1.155 268 F HN 0.392 nan 8.300 nan 0.000 0.461 269 N N 2.997 121.873 118.700 0.292 0.000 3.250 269 N HA 0.362 5.104 4.740 0.004 0.000 0.307 269 N C 0.204 175.787 175.510 0.122 0.000 1.355 269 N CA 0.621 53.785 53.050 0.190 0.000 1.192 269 N CB -0.318 38.244 38.487 0.124 0.000 1.478 269 N HN 0.876 nan 8.380 nan 0.000 0.543 270 G N 0.883 109.595 108.800 -0.147 0.000 2.746 270 G HA2 -0.159 3.803 3.960 0.004 0.000 0.685 270 G HA3 -0.159 3.803 3.960 0.004 0.000 0.685 270 G C -0.662 173.590 174.900 -1.080 0.000 1.350 270 G CA -0.368 44.230 45.100 -0.838 0.000 0.837 270 G HN 0.429 nan 8.290 nan 0.000 0.564 271 D N -1.377 118.237 120.400 -1.311 0.000 2.718 271 D HA -0.147 4.495 4.640 0.004 0.000 0.242 271 D C 1.012 176.777 176.300 -0.893 0.000 1.123 271 D CA 1.626 55.040 54.000 -0.977 0.000 0.690 271 D CB -1.267 39.118 40.800 -0.691 0.000 1.059 271 D HN 0.647 nan 8.370 nan 0.000 0.429 272 F N -1.044 118.659 119.950 -0.412 0.000 2.456 272 F HA 0.104 4.633 4.527 0.004 0.000 0.298 272 F C 1.755 177.369 175.800 -0.311 0.000 1.104 272 F CA 0.423 58.227 58.000 -0.327 0.000 1.435 272 F CB -0.292 38.511 39.000 -0.330 0.000 1.078 272 F HN 0.148 nan 8.300 nan 0.000 0.546 273 V N -3.916 115.849 119.914 -0.249 0.000 3.158 273 V HA 0.691 4.813 4.120 0.004 0.000 0.311 273 V C -1.033 175.058 176.094 -0.005 0.000 1.181 273 V CA -1.251 60.919 62.300 -0.217 0.000 1.054 273 V CB 1.852 33.241 31.823 -0.724 0.000 1.085 273 V HN 0.043 nan 8.190 nan 0.000 0.446 274 D N 0.373 120.843 120.400 0.116 0.000 10.699 274 D HA -0.027 4.615 4.640 0.004 0.000 0.332 274 D C 0.702 177.060 176.300 0.097 0.000 3.140 274 D CA 0.664 54.780 54.000 0.193 0.000 2.729 274 D CB -0.121 40.810 40.800 0.218 0.000 1.225 274 D HN 1.024 nan 8.370 nan 0.000 0.945 275 R N -1.444 119.097 120.500 0.069 0.000 1.238 275 R HA -0.167 4.175 4.340 0.004 0.000 0.031 275 R C 1.057 177.336 176.300 -0.036 0.000 0.958 275 R CA 2.215 58.280 56.100 -0.058 0.000 1.983 275 R CB -1.990 28.131 30.300 -0.299 0.000 0.178 275 R HN 0.733 nan 8.270 nan 0.000 0.730 276 G N 0.016 108.828 108.800 0.020 0.000 2.503 276 G HA2 0.368 4.330 3.960 0.004 0.000 0.257 276 G HA3 0.368 4.330 3.960 0.004 0.000 0.257 276 G C 0.361 175.253 174.900 -0.013 0.000 1.214 276 G CA 0.311 45.422 45.100 0.017 0.000 0.839 276 G HN 0.239 nan 8.290 nan 0.000 0.559 277 S N 0.038 115.612 115.700 -0.210 0.000 2.614 277 S HA 0.189 4.661 4.470 0.004 0.000 0.230 277 S C -0.244 174.028 174.600 -0.546 0.000 0.952 277 S CA -0.174 57.852 58.200 -0.290 0.000 0.949 277 S CB -0.189 62.762 63.200 -0.414 0.000 0.786 277 S HN 0.488 nan 8.310 nan 0.000 0.478 278 F N 0.312 120.339 119.950 0.129 0.000 2.841 278 F HA 0.354 4.882 4.527 0.003 0.000 0.358 278 F C 1.494 177.304 175.800 0.017 0.000 1.261 278 F CA -0.542 57.496 58.000 0.064 0.000 1.233 278 F CB -0.245 38.842 39.000 0.144 0.000 1.008 278 F HN -0.036 nan 8.300 nan 0.000 0.507 279 S N -0.120 115.653 115.700 0.123 0.000 2.382 279 S HA -0.136 4.336 4.470 0.004 0.000 0.228 279 S C 2.253 176.894 174.600 0.069 0.000 1.027 279 S CA 1.261 59.515 58.200 0.091 0.000 0.991 279 S CB -0.174 63.110 63.200 0.140 0.000 0.823 279 S HN 0.317 nan 8.310 nan 0.000 0.469 280 V N 1.680 121.640 119.914 0.076 0.000 2.358 280 V HA -0.151 3.971 4.120 0.004 0.000 0.246 280 V C 2.346 178.373 176.094 -0.111 0.000 1.047 280 V CA 1.727 64.070 62.300 0.070 0.000 1.035 280 V CB -0.698 31.150 31.823 0.042 0.000 0.658 280 V HN 0.358 nan 8.190 nan 0.000 0.452 281 E N 0.025 119.985 120.200 -0.399 0.000 2.047 281 E HA -0.156 4.196 4.350 0.004 0.000 0.191 281 E C 2.170 178.594 176.600 -0.294 0.000 0.987 281 E CA 1.304 57.132 56.400 -0.954 0.000 0.799 281 E CB -0.618 28.190 29.700 -1.487 0.000 0.752 281 E HN 0.382 nan 8.360 nan 0.000 0.449 282 V N 0.874 120.793 119.914 0.009 0.000 2.255 282 V HA -0.262 3.860 4.120 0.004 0.000 0.247 282 V C 2.207 178.299 176.094 -0.004 0.000 1.051 282 V CA 1.736 64.114 62.300 0.130 0.000 1.018 282 V CB -0.430 31.457 31.823 0.108 0.000 0.641 282 V HN 0.244 nan 8.190 nan 0.000 0.445 283 I N -0.732 119.790 120.570 -0.080 0.000 2.315 283 I HA -0.151 4.021 4.170 0.004 0.000 0.248 283 I C 2.057 178.067 176.117 -0.178 0.000 1.117 283 I CA 1.452 62.590 61.300 -0.270 0.000 1.404 283 I CB -0.357 37.488 38.000 -0.257 0.000 1.071 283 I HN 0.166 nan 8.210 nan 0.000 0.419 284 L N -0.624 120.682 121.223 0.138 0.000 2.093 284 L HA -0.196 4.146 4.340 0.004 0.000 0.208 284 L C 2.325 179.362 176.870 0.278 0.000 1.085 284 L CA 1.611 56.645 54.840 0.323 0.000 0.755 284 L CB -0.920 41.429 42.059 0.483 0.000 0.904 284 L HN 0.207 nan 8.230 nan 0.000 0.435 285 T N 0.247 114.964 114.554 0.271 0.000 2.708 285 T HA -0.152 4.201 4.350 0.004 0.000 0.266 285 T C 1.962 176.748 174.700 0.143 0.000 1.037 285 T CA 1.166 63.400 62.100 0.222 0.000 1.146 285 T CB -0.242 68.886 68.868 0.433 0.000 0.865 285 T HN 0.185 nan 8.240 nan 0.000 0.435 286 L N -0.241 121.051 121.223 0.115 0.000 2.046 286 L HA -0.052 4.290 4.340 0.004 0.000 0.208 286 L C 2.509 179.541 176.870 0.270 0.000 1.077 286 L CA 1.211 56.133 54.840 0.137 0.000 0.747 286 L CB -0.650 41.272 42.059 -0.229 0.000 0.896 286 L HN 0.175 nan 8.230 nan 0.000 0.432 287 F N 0.830 120.822 119.950 0.070 0.000 2.102 287 F HA -0.106 4.423 4.527 0.004 0.000 0.298 287 F C 2.561 178.352 175.800 -0.015 0.000 1.105 287 F CA 1.078 59.115 58.000 0.062 0.000 1.239 287 F CB -1.634 37.423 39.000 0.095 0.000 0.991 287 F HN 0.031 nan 8.300 nan 0.000 0.474 288 G N -0.601 108.288 108.800 0.148 0.000 2.476 288 G HA2 -0.290 3.673 3.960 0.004 0.000 0.218 288 G HA3 -0.290 3.673 3.960 0.004 0.000 0.218 288 G C 1.628 176.383 174.900 -0.243 0.000 1.164 288 G CA 0.726 45.789 45.100 -0.062 0.000 0.768 288 G HN 0.253 nan 8.290 nan 0.000 0.560 289 F N 1.143 120.955 119.950 -0.229 0.000 2.293 289 F HA 0.074 4.603 4.527 0.004 0.000 0.300 289 F C 2.471 178.051 175.800 -0.367 0.000 1.086 289 F CA 1.301 58.977 58.000 -0.540 0.000 1.375 289 F CB -0.160 38.047 39.000 -1.323 0.000 1.045 289 F HN 0.101 nan 8.300 nan 0.000 0.516 290 K N 0.993 121.444 120.400 0.085 0.000 2.097 290 K HA -0.096 4.226 4.320 0.004 0.000 0.205 290 K C 1.842 178.491 176.600 0.081 0.000 1.050 290 K CA 1.401 57.850 56.287 0.271 0.000 0.938 290 K CB -0.651 32.051 32.500 0.338 0.000 0.718 290 K HN 0.273 nan 8.250 nan 0.000 0.442 291 L N 0.106 121.317 121.223 -0.021 0.000 2.046 291 L HA -0.145 4.197 4.340 0.004 0.000 0.208 291 L C 2.289 179.062 176.870 -0.163 0.000 1.077 291 L CA 0.769 55.545 54.840 -0.105 0.000 0.747 291 L CB -0.543 41.425 42.059 -0.150 0.000 0.896 291 L HN 0.209 nan 8.230 nan 0.000 0.432 292 L N -0.948 120.127 121.223 -0.247 0.000 2.056 292 L HA -0.130 4.212 4.340 0.004 0.000 0.207 292 L C 0.224 176.730 176.870 -0.607 0.000 1.078 292 L CA 1.729 56.277 54.840 -0.486 0.000 0.749 292 L CB -0.202 41.474 42.059 -0.638 0.000 0.901 292 L HN 0.136 nan 8.230 nan 0.000 0.433 293 Y N -0.284 120.064 120.300 0.079 0.000 2.584 293 Y HA 0.381 4.933 4.550 0.003 0.000 0.358 293 Y C -1.725 174.243 175.900 0.113 0.000 1.028 293 Y CA -2.463 55.716 58.100 0.132 0.000 1.148 293 Y CB 0.021 38.599 38.460 0.197 0.000 1.126 293 Y HN 0.083 nan 8.280 nan 0.000 0.658 294 P HA -0.103 nan 4.420 nan 0.000 0.223 294 P C 0.444 177.733 177.300 -0.017 0.000 1.151 294 P CA 1.394 64.531 63.100 0.061 0.000 0.787 294 P CB 0.615 32.323 31.700 0.015 0.000 0.788 295 D N -1.575 118.794 120.400 -0.051 0.000 2.349 295 D HA -0.016 4.626 4.640 0.004 0.000 0.215 295 D C 0.843 176.862 176.300 -0.468 0.000 1.016 295 D CA 0.783 54.632 54.000 -0.252 0.000 0.870 295 D CB -0.177 40.390 40.800 -0.387 0.000 0.917 295 D HN 0.420 nan 8.370 nan 0.000 0.524 296 H N -2.002 117.072 119.070 0.006 0.000 3.398 296 H HA 0.241 4.800 4.556 0.004 0.000 0.260 296 H C -0.806 174.536 175.328 0.023 0.000 1.189 296 H CA -0.310 55.770 56.048 0.054 0.000 1.145 296 H CB 0.818 30.632 29.762 0.086 0.000 1.599 296 H HN -0.100 nan 8.280 nan 0.000 0.615 297 F N 1.581 121.396 119.950 -0.225 0.000 2.536 297 F HA 0.422 4.951 4.527 0.004 0.000 0.322 297 F C -1.152 174.547 175.800 -0.167 0.000 1.144 297 F CA -0.715 57.285 58.000 0.001 0.000 0.924 297 F CB 0.912 40.035 39.000 0.205 0.000 1.181 297 F HN 0.029 nan 8.300 nan 0.000 0.438 298 H N 5.635 124.649 119.070 -0.093 0.000 2.600 298 H HA 0.693 5.251 4.556 0.004 0.000 0.357 298 H C -1.126 174.225 175.328 0.039 0.000 1.106 298 H CA -0.735 55.337 56.048 0.040 0.000 1.193 298 H CB 2.052 31.847 29.762 0.055 0.000 1.594 298 H HN 0.513 nan 8.280 nan 0.000 0.526 299 L N 3.983 125.366 121.223 0.267 0.000 2.385 299 L HA 0.479 4.821 4.340 0.004 0.000 0.273 299 L C -0.947 176.152 176.870 0.382 0.000 0.990 299 L CA -0.627 54.406 54.840 0.322 0.000 0.821 299 L CB 1.751 43.950 42.059 0.233 0.000 1.279 299 L HN 0.351 nan 8.230 nan 0.000 0.412 300 L N 2.355 123.824 121.223 0.410 0.000 2.330 300 L HA 0.574 4.916 4.340 0.004 0.000 0.271 300 L C 0.163 177.131 176.870 0.163 0.000 1.013 300 L CA -0.783 54.205 54.840 0.247 0.000 0.816 300 L CB 2.008 44.161 42.059 0.157 0.000 1.287 300 L HN 0.556 nan 8.230 nan 0.000 0.435 301 R N 0.219 120.754 120.500 0.058 0.000 2.537 301 R HA 0.380 4.723 4.340 0.004 0.000 0.280 301 R C 0.018 176.114 176.300 -0.340 0.000 1.058 301 R CA 0.223 56.248 56.100 -0.124 0.000 1.057 301 R CB 0.847 31.125 30.300 -0.035 0.000 0.973 301 R HN 0.859 nan 8.270 nan 0.000 0.438 302 G N 0.951 109.359 108.800 -0.652 0.000 2.932 302 G HA2 0.029 3.991 3.960 0.004 0.000 0.283 302 G HA3 0.029 3.991 3.960 0.004 0.000 0.283 302 G C 0.357 174.838 174.900 -0.698 0.000 1.336 302 G CA -0.623 43.852 45.100 -1.041 0.000 1.056 302 G HN 0.789 nan 8.290 nan 0.000 0.522 303 N N -0.956 117.287 118.700 -0.762 0.000 2.453 303 N HA -0.128 4.615 4.740 0.004 0.000 0.183 303 N C 0.856 176.128 175.510 -0.397 0.000 1.041 303 N CA 1.039 53.694 53.050 -0.657 0.000 0.900 303 N CB -0.185 37.420 38.487 -1.470 0.000 0.961 303 N HN 0.598 nan 8.380 nan 0.000 0.443 304 H N -0.165 118.692 119.070 -0.356 0.000 2.551 304 H HA 0.181 4.739 4.556 0.004 0.000 0.271 304 H C 0.006 175.202 175.328 -0.220 0.000 0.984 304 H CA -0.021 55.931 56.048 -0.160 0.000 1.164 304 H CB 0.605 30.310 29.762 -0.096 0.000 1.437 304 H HN 0.237 nan 8.280 nan 0.000 0.550 305 E N 1.722 121.733 120.200 -0.316 0.000 2.515 305 E HA 0.044 4.396 4.350 0.004 0.000 0.315 305 E C -0.050 176.583 176.600 0.056 0.000 1.523 305 E CA -0.136 55.983 56.400 -0.470 0.000 1.704 305 E CB -0.019 29.217 29.700 -0.773 0.000 1.395 305 E HN 0.354 nan 8.360 nan 0.000 0.490 306 T N -3.699 110.986 114.554 0.217 0.000 2.900 306 T HA 0.278 4.630 4.350 0.004 0.000 0.303 306 T C 0.343 175.258 174.700 0.359 0.000 1.142 306 T CA -0.954 61.313 62.100 0.277 0.000 1.007 306 T CB 1.738 70.726 68.868 0.200 0.000 1.156 306 T HN -0.251 nan 8.240 nan 0.000 0.490 307 D N 1.079 121.679 120.400 0.333 0.000 2.084 307 D HA -0.082 4.560 4.640 0.004 0.000 0.196 307 D C 1.869 178.347 176.300 0.297 0.000 0.985 307 D CA 1.142 55.367 54.000 0.376 0.000 0.826 307 D CB -0.336 40.638 40.800 0.290 0.000 0.978 307 D HN 0.525 nan 8.370 nan 0.000 0.456 308 N N 0.196 119.029 118.700 0.222 0.000 2.064 308 N HA -0.187 4.555 4.740 0.004 0.000 0.200 308 N C 1.733 177.361 175.510 0.197 0.000 1.028 308 N CA 1.253 54.409 53.050 0.177 0.000 0.880 308 N CB -0.282 38.313 38.487 0.180 0.000 1.062 308 N HN 0.159 nan 8.380 nan 0.000 0.454 309 M N 0.241 119.995 119.600 0.257 0.000 2.086 309 M HA -0.077 4.405 4.480 0.004 0.000 0.261 309 M C 1.699 178.244 176.300 0.407 0.000 1.067 309 M CA 1.298 56.804 55.300 0.344 0.000 1.116 309 M CB -1.339 31.349 32.600 0.147 0.000 1.348 309 M HN 0.278 nan 8.290 nan 0.000 0.407 310 N N -0.053 118.891 118.700 0.406 0.000 2.223 310 N HA -0.162 4.580 4.740 0.004 0.000 0.185 310 N C 1.678 177.319 175.510 0.217 0.000 1.016 310 N CA 0.778 54.096 53.050 0.448 0.000 0.863 310 N CB 0.007 38.881 38.487 0.645 0.000 0.983 310 N HN 0.444 nan 8.380 nan 0.000 0.429 311 Q N 0.518 120.395 119.800 0.127 0.000 2.181 311 Q HA -0.106 4.236 4.340 0.004 0.000 0.205 311 Q C 1.829 177.809 176.000 -0.034 0.000 0.980 311 Q CA 1.032 56.828 55.803 -0.011 0.000 0.862 311 Q CB -0.036 28.700 28.738 -0.003 0.000 0.905 311 Q HN 0.577 nan 8.270 nan 0.000 0.429 312 I N -1.614 118.926 120.570 -0.049 0.000 3.172 312 I HA -0.084 4.089 4.170 0.004 0.000 0.278 312 I C 0.904 176.859 176.117 -0.270 0.000 1.174 312 I CA 0.450 61.600 61.300 -0.250 0.000 1.445 312 I CB 0.250 37.901 38.000 -0.582 0.000 1.175 312 I HN 0.016 nan 8.210 nan 0.000 0.447 313 Y N 0.519 120.916 120.300 0.163 0.000 2.485 313 Y HA 0.374 4.926 4.550 0.003 0.000 0.260 313 Y C 1.518 177.521 175.900 0.171 0.000 1.173 313 Y CA 0.303 58.511 58.100 0.181 0.000 1.252 313 Y CB 0.733 39.364 38.460 0.285 0.000 1.123 313 Y HN 0.213 nan 8.280 nan 0.000 0.524 314 G N -1.186 107.776 108.800 0.269 0.000 2.905 314 G HA2 -0.298 3.664 3.960 0.004 0.000 0.196 314 G HA3 -0.298 3.664 3.960 0.004 0.000 0.196 314 G C 0.995 176.040 174.900 0.242 0.000 1.044 314 G CA 0.101 45.344 45.100 0.239 0.000 0.778 314 G HN 0.176 nan 8.290 nan 0.000 0.474 315 F N 2.195 122.220 119.950 0.126 0.000 2.102 315 F HA 0.110 4.639 4.527 0.003 0.000 0.298 315 F C 2.359 178.164 175.800 0.008 0.000 1.105 315 F CA 2.542 60.592 58.000 0.083 0.000 1.239 315 F CB -0.264 38.856 39.000 0.200 0.000 0.991 315 F HN 0.383 nan 8.300 nan 0.000 0.474 316 E N -0.446 119.658 120.200 -0.161 0.000 2.058 316 E HA -0.175 4.177 4.350 0.004 0.000 0.194 316 E C 2.478 178.862 176.600 -0.360 0.000 0.997 316 E CA 1.268 57.324 56.400 -0.573 0.000 0.801 316 E CB -0.795 28.461 29.700 -0.741 0.000 0.746 316 E HN 0.489 nan 8.360 nan 0.000 0.450 317 G N 0.675 109.370 108.800 -0.175 0.000 2.450 317 G HA2 -0.332 3.630 3.960 0.004 0.000 0.220 317 G HA3 -0.332 3.630 3.960 0.004 0.000 0.220 317 G C 1.427 176.246 174.900 -0.136 0.000 1.130 317 G CA 0.990 46.045 45.100 -0.075 0.000 0.760 317 G HN 0.416 nan 8.290 nan 0.000 0.557 318 E N -0.174 119.856 120.200 -0.282 0.000 2.076 318 E HA -0.044 4.308 4.350 0.004 0.000 0.190 318 E C 2.586 178.906 176.600 -0.466 0.000 0.979 318 E CA 0.674 56.680 56.400 -0.657 0.000 0.807 318 E CB 0.004 29.323 29.700 -0.635 0.000 0.761 318 E HN 0.222 nan 8.360 nan 0.000 0.454 319 V N 1.606 121.261 119.914 -0.431 0.000 2.490 319 V HA -0.226 3.897 4.120 0.004 0.000 0.250 319 V C 2.144 178.213 176.094 -0.042 0.000 1.061 319 V CA 1.882 64.053 62.300 -0.215 0.000 1.064 319 V CB -0.394 31.265 31.823 -0.274 0.000 0.670 319 V HN 0.212 nan 8.190 nan 0.000 0.461 320 K N 0.353 120.689 120.400 -0.106 0.000 2.116 320 K HA 0.046 4.368 4.320 0.004 0.000 0.203 320 K C 2.318 178.893 176.600 -0.042 0.000 1.052 320 K CA 1.196 57.459 56.287 -0.041 0.000 0.952 320 K CB -0.337 32.127 32.500 -0.060 0.000 0.729 320 K HN 0.444 nan 8.250 nan 0.000 0.446 321 A N 1.731 124.503 122.820 -0.080 0.000 1.972 321 A HA -0.165 4.157 4.320 0.004 0.000 0.219 321 A C 1.789 179.309 177.584 -0.106 0.000 1.169 321 A CA 1.492 53.497 52.037 -0.053 0.000 0.635 321 A CB -0.115 18.902 19.000 0.028 0.000 0.810 321 A HN 0.164 nan 8.150 nan 0.000 0.446 322 K N -2.921 117.363 120.400 -0.193 0.000 2.276 322 K HA 0.192 4.514 4.320 0.004 0.000 0.198 322 K C 0.677 176.986 176.600 -0.485 0.000 1.052 322 K CA 0.590 56.674 56.287 -0.338 0.000 0.984 322 K CB 0.108 32.344 32.500 -0.441 0.000 0.836 322 K HN 0.535 nan 8.250 nan 0.000 0.490 323 Y N 0.147 120.446 120.300 -0.001 0.000 2.502 323 Y HA 0.193 4.746 4.550 0.004 0.000 0.106 323 Y C 0.782 176.690 175.900 0.013 0.000 0.968 323 Y CA -0.231 57.882 58.100 0.022 0.000 1.766 323 Y CB 0.166 38.672 38.460 0.076 0.000 1.112 323 Y HN -0.132 nan 8.280 nan 0.000 0.272 324 T N -2.809 111.889 114.554 0.239 0.000 2.762 324 T HA 0.605 4.957 4.350 0.004 0.000 0.301 324 T C 0.548 175.330 174.700 0.137 0.000 1.299 324 T CA -0.344 61.834 62.100 0.130 0.000 1.005 324 T CB 1.283 70.210 68.868 0.098 0.000 1.377 324 T HN 0.448 nan 8.240 nan 0.000 0.504 325 A N 0.027 122.909 122.820 0.102 0.000 1.940 325 A HA -0.095 4.227 4.320 0.004 0.000 0.219 325 A C 2.303 179.989 177.584 0.170 0.000 1.176 325 A CA 2.256 54.369 52.037 0.127 0.000 0.631 325 A CB -1.212 17.836 19.000 0.081 0.000 0.814 325 A HN 0.914 nan 8.150 nan 0.000 0.446 326 Q N -1.555 118.313 119.800 0.114 0.000 2.061 326 Q HA -0.235 4.107 4.340 0.004 0.000 0.204 326 Q C 2.062 178.112 176.000 0.084 0.000 0.984 326 Q CA 2.197 58.053 55.803 0.088 0.000 0.846 326 Q CB -0.256 28.512 28.738 0.050 0.000 0.902 326 Q HN 0.605 nan 8.270 nan 0.000 0.421 327 M N -0.736 118.921 119.600 0.096 0.000 2.108 327 M HA -0.216 4.266 4.480 0.004 0.000 0.261 327 M C 1.740 178.123 176.300 0.139 0.000 1.066 327 M CA 1.695 57.028 55.300 0.055 0.000 1.107 327 M CB -0.657 31.985 32.600 0.070 0.000 1.356 327 M HN 0.421 nan 8.290 nan 0.000 0.406 328 Y N 1.251 121.640 120.300 0.148 0.000 2.151 328 Y HA -0.274 4.278 4.550 0.003 0.000 0.284 328 Y C 1.965 177.938 175.900 0.122 0.000 1.166 328 Y CA 2.466 60.651 58.100 0.142 0.000 1.163 328 Y CB -0.382 38.083 38.460 0.007 0.000 0.974 328 Y HN 0.427 nan 8.280 nan 0.000 0.511 329 E N -0.113 120.049 120.200 -0.064 0.000 2.077 329 E HA -0.233 4.120 4.350 0.004 0.000 0.193 329 E C 2.185 178.676 176.600 -0.182 0.000 0.989 329 E CA 1.380 57.701 56.400 -0.131 0.000 0.800 329 E CB -0.808 28.910 29.700 0.031 0.000 0.746 329 E HN 0.472 nan 8.360 nan 0.000 0.452 330 L N 0.795 121.940 121.223 -0.130 0.000 2.012 330 L HA -0.166 4.176 4.340 0.004 0.000 0.210 330 L C 2.264 178.972 176.870 -0.270 0.000 1.073 330 L CA 1.560 56.292 54.840 -0.181 0.000 0.748 330 L CB -0.779 41.170 42.059 -0.184 0.000 0.891 330 L HN -0.082 nan 8.230 nan 0.000 0.431 331 F N -0.484 119.274 119.950 -0.321 0.000 2.091 331 F HA -0.288 4.241 4.527 0.003 0.000 0.299 331 F C 3.025 178.339 175.800 -0.809 0.000 1.103 331 F CA 1.997 59.703 58.000 -0.491 0.000 1.228 331 F CB -1.260 37.528 39.000 -0.353 0.000 0.984 331 F HN 0.229 nan 8.300 nan 0.000 0.477 332 S N -0.461 114.929 115.700 -0.517 0.000 2.370 332 S HA -0.221 4.251 4.470 0.004 0.000 0.226 332 S C 1.978 176.505 174.600 -0.122 0.000 1.033 332 S CA 1.755 59.740 58.200 -0.358 0.000 1.011 332 S CB -0.340 62.639 63.200 -0.368 0.000 0.852 332 S HN 0.496 nan 8.310 nan 0.000 0.457 333 E N -0.127 120.007 120.200 -0.111 0.000 2.150 333 E HA -0.064 4.289 4.350 0.004 0.000 0.193 333 E C 2.097 178.757 176.600 0.101 0.000 0.985 333 E CA 1.159 57.563 56.400 0.007 0.000 0.814 333 E CB -0.083 29.624 29.700 0.012 0.000 0.752 333 E HN 0.378 nan 8.360 nan 0.000 0.466 334 V N 0.832 120.762 119.914 0.026 0.000 2.307 334 V HA -0.224 3.899 4.120 0.004 0.000 0.245 334 V C 1.867 178.186 176.094 0.375 0.000 1.045 334 V CA 1.418 63.797 62.300 0.133 0.000 1.024 334 V CB -0.480 31.320 31.823 -0.038 0.000 0.651 334 V HN 0.226 nan 8.190 nan 0.000 0.449 335 F N 0.777 120.906 119.950 0.298 0.000 2.250 335 F HA -0.138 4.391 4.527 0.003 0.000 0.301 335 F C 2.361 178.265 175.800 0.174 0.000 1.077 335 F CA 0.951 59.125 58.000 0.289 0.000 1.348 335 F CB -0.948 38.202 39.000 0.250 0.000 1.040 335 F HN 0.322 nan 8.300 nan 0.000 0.509 336 E N -2.316 118.041 120.200 0.263 0.000 2.427 336 E HA -0.174 4.179 4.350 0.004 0.000 0.196 336 E C 1.380 177.895 176.600 -0.142 0.000 1.028 336 E CA 0.499 56.900 56.400 0.002 0.000 0.864 336 E CB -0.238 29.354 29.700 -0.180 0.000 0.813 336 E HN 0.520 nan 8.360 nan 0.000 0.514 337 W N 0.434 121.827 121.300 0.154 0.000 3.220 337 W HA 0.235 4.897 4.660 0.003 0.000 0.328 337 W C 0.046 176.641 176.519 0.127 0.000 1.205 337 W CA -0.690 56.720 57.345 0.108 0.000 1.773 337 W CB 0.601 30.097 29.460 0.061 0.000 1.086 337 W HN -0.127 nan 8.180 nan 0.000 0.622 338 L N 3.323 124.777 121.223 0.384 0.000 2.513 338 L HA 0.055 4.397 4.340 0.004 0.000 0.272 338 L C -1.730 175.288 176.870 0.246 0.000 1.187 338 L CA -1.528 53.507 54.840 0.325 0.000 0.895 338 L CB 0.029 42.290 42.059 0.337 0.000 1.147 338 L HN -0.416 nan 8.230 nan 0.000 0.483 339 P HA 0.006 nan 4.420 nan 0.000 0.270 339 P C 0.428 177.813 177.300 0.141 0.000 1.227 339 P CA -0.047 63.162 63.100 0.181 0.000 0.788 339 P CB 0.640 32.443 31.700 0.173 0.000 0.926 340 L N -0.518 120.774 121.223 0.114 0.000 2.515 340 L HA 0.396 4.738 4.340 0.004 0.000 0.223 340 L C 0.976 177.892 176.870 0.076 0.000 1.079 340 L CA 0.385 55.277 54.840 0.086 0.000 0.857 340 L CB -0.020 42.090 42.059 0.086 0.000 1.050 340 L HN 0.376 nan 8.230 nan 0.000 0.476 341 A N -0.227 122.644 122.820 0.085 0.000 2.594 341 A HA 0.677 4.999 4.320 0.004 0.000 0.291 341 A C -1.518 176.099 177.584 0.054 0.000 1.105 341 A CA -0.359 51.718 52.037 0.067 0.000 0.694 341 A CB 1.892 20.939 19.000 0.080 0.000 1.291 341 A HN 0.029 nan 8.150 nan 0.000 0.410 342 Q N -0.242 119.573 119.800 0.024 0.000 2.331 342 Q HA 0.560 4.903 4.340 0.004 0.000 0.272 342 Q C -1.780 174.203 176.000 -0.030 0.000 1.062 342 Q CA -0.491 55.303 55.803 -0.014 0.000 0.806 342 Q CB 2.241 30.945 28.738 -0.058 0.000 1.312 342 Q HN 1.036 nan 8.270 nan 0.000 0.431 343 C N 5.787 125.065 119.300 -0.036 0.000 2.319 343 C HA 0.649 5.111 4.460 0.004 0.000 0.323 343 C C -0.886 174.065 174.990 -0.065 0.000 1.277 343 C CA -0.580 58.414 59.018 -0.040 0.000 1.517 343 C CB -0.046 27.686 27.740 -0.013 0.000 2.206 343 C HN 0.737 nan 8.230 nan 0.000 0.486 344 I N 6.969 127.490 120.570 -0.082 0.000 2.321 344 I HA 0.367 4.539 4.170 0.004 0.000 0.291 344 I C 0.624 176.705 176.117 -0.060 0.000 0.998 344 I CA 0.074 61.327 61.300 -0.078 0.000 1.227 344 I CB 0.463 38.412 38.000 -0.086 0.000 1.368 344 I HN 0.780 nan 8.210 nan 0.000 0.466 345 N N 4.530 123.206 118.700 -0.041 0.000 2.725 345 N HA -0.188 4.555 4.740 0.004 0.000 0.249 345 N C 1.170 176.665 175.510 -0.025 0.000 1.103 345 N CA 1.193 54.227 53.050 -0.026 0.000 0.707 345 N CB -1.407 37.069 38.487 -0.019 0.000 1.043 345 N HN 1.076 nan 8.380 nan 0.000 0.553 346 G N -1.168 107.616 108.800 -0.028 0.000 2.309 346 G HA2 -0.399 3.563 3.960 0.004 0.000 0.286 346 G HA3 -0.399 3.563 3.960 0.004 0.000 0.286 346 G C 1.078 175.960 174.900 -0.030 0.000 1.002 346 G CA 1.451 46.535 45.100 -0.026 0.000 0.786 346 G HN 0.459 nan 8.290 nan 0.000 0.511 347 K N -1.673 118.700 120.400 -0.045 0.000 2.504 347 K HA 0.307 4.629 4.320 0.004 0.000 0.203 347 K C 0.659 177.182 176.600 -0.129 0.000 1.350 347 K CA 0.486 56.743 56.287 -0.051 0.000 0.953 347 K CB 0.866 33.350 32.500 -0.027 0.000 1.243 347 K HN 0.301 nan 8.250 nan 0.000 0.534 348 V N 2.819 122.617 119.914 -0.193 0.000 2.448 348 V HA 0.408 4.530 4.120 0.004 0.000 0.295 348 V C -0.825 175.155 176.094 -0.191 0.000 1.025 348 V CA -1.040 61.042 62.300 -0.363 0.000 0.859 348 V CB 1.853 33.364 31.823 -0.520 0.000 0.988 348 V HN 0.042 nan 8.190 nan 0.000 0.431 349 L N 6.525 127.666 121.223 -0.137 0.000 2.346 349 L HA 0.725 5.067 4.340 0.004 0.000 0.276 349 L C -0.769 176.071 176.870 -0.050 0.000 1.006 349 L CA 0.031 54.847 54.840 -0.040 0.000 0.817 349 L CB 1.492 43.596 42.059 0.075 0.000 1.272 349 L HN 0.556 nan 8.230 nan 0.000 0.421 350 I N 6.803 127.354 120.570 -0.031 0.000 2.466 350 I HA 0.532 4.704 4.170 0.004 0.000 0.289 350 I C -0.384 175.731 176.117 -0.004 0.000 1.026 350 I CA -0.574 60.714 61.300 -0.019 0.000 1.078 350 I CB 1.788 39.778 38.000 -0.017 0.000 1.249 350 I HN 0.668 nan 8.210 nan 0.000 0.429 351 M N 3.752 123.341 119.600 -0.017 0.000 2.683 351 M HA 0.400 4.882 4.480 0.004 0.000 0.274 351 M C -0.258 176.027 176.300 -0.026 0.000 1.272 351 M CA -0.501 54.787 55.300 -0.020 0.000 0.833 351 M CB 1.858 34.414 32.600 -0.074 0.000 1.708 351 M HN 0.603 nan 8.290 nan 0.000 0.463 352 H N 1.010 120.002 119.070 -0.131 0.000 2.343 352 H HA 0.326 4.884 4.556 0.004 0.000 0.303 352 H C 1.438 176.640 175.328 -0.210 0.000 1.068 352 H CA 2.946 58.897 56.048 -0.163 0.000 1.359 352 H CB 0.039 29.648 29.762 -0.254 0.000 1.402 352 H HN 0.857 nan 8.280 nan 0.000 0.515 353 G N -1.312 107.265 108.800 -0.371 0.000 2.624 353 G HA2 0.415 4.378 3.960 0.004 0.000 0.216 353 G HA3 0.415 4.378 3.960 0.004 0.000 0.216 353 G C 0.518 175.326 174.900 -0.153 0.000 1.274 353 G CA 0.507 45.338 45.100 -0.449 0.000 0.856 353 G HN 0.815 nan 8.290 nan 0.000 0.555 354 G N -1.518 107.160 108.800 -0.204 0.000 2.452 354 G HA2 0.345 4.308 3.960 0.004 0.000 0.224 354 G HA3 0.345 4.308 3.960 0.004 0.000 0.224 354 G C -0.686 173.765 174.900 -0.747 0.000 1.208 354 G CA -0.391 44.574 45.100 -0.225 0.000 0.946 354 G HN 0.364 nan 8.290 nan 0.000 0.481 355 L N -0.690 119.700 121.223 -1.388 0.000 2.985 355 L HA 0.722 5.064 4.340 0.004 0.000 0.201 355 L C -0.080 176.091 176.870 -1.166 0.000 1.291 355 L CA -0.708 53.193 54.840 -1.564 0.000 1.141 355 L CB 0.322 41.473 42.059 -1.513 0.000 2.131 355 L HN 0.385 nan 8.230 nan 0.000 0.538 356 F N -1.489 118.214 119.950 -0.413 0.000 2.541 356 F HA 0.203 4.732 4.527 0.004 0.000 0.331 356 F C 1.050 176.829 175.800 -0.036 0.000 1.057 356 F CA -0.527 57.385 58.000 -0.147 0.000 0.975 356 F CB 1.651 40.597 39.000 -0.089 0.000 1.246 356 F HN 0.356 nan 8.300 nan 0.000 0.484 357 S N -0.901 114.927 115.700 0.214 0.000 2.593 357 S HA 0.186 4.659 4.470 0.004 0.000 0.217 357 S C -0.260 174.422 174.600 0.138 0.000 0.966 357 S CA 0.025 58.317 58.200 0.154 0.000 0.914 357 S CB -0.752 62.523 63.200 0.125 0.000 0.776 357 S HN 0.634 nan 8.310 nan 0.000 0.523 358 E N 0.927 121.220 120.200 0.155 0.000 2.340 358 E HA 0.540 4.892 4.350 0.004 0.000 0.273 358 E C -1.523 175.147 176.600 0.116 0.000 0.891 358 E CA -0.933 55.531 56.400 0.107 0.000 0.757 358 E CB 0.759 30.500 29.700 0.067 0.000 1.231 358 E HN 0.011 nan 8.360 nan 0.000 0.439 359 D N 0.416 120.872 120.400 0.094 0.000 2.371 359 D HA 0.378 5.020 4.640 0.004 0.000 0.242 359 D C 1.250 177.585 176.300 0.059 0.000 1.218 359 D CA 1.146 55.205 54.000 0.098 0.000 0.945 359 D CB 0.976 41.823 40.800 0.079 0.000 1.137 359 D HN 0.712 nan 8.370 nan 0.000 0.464 360 G N -0.724 108.112 108.800 0.059 0.000 2.176 360 G HA2 -0.261 3.701 3.960 0.004 0.000 0.253 360 G HA3 -0.261 3.701 3.960 0.004 0.000 0.253 360 G C 0.340 175.215 174.900 -0.042 0.000 0.979 360 G CA 0.236 45.339 45.100 0.005 0.000 0.641 360 G HN 0.480 nan 8.290 nan 0.000 0.530 361 V N 2.327 122.208 119.914 -0.055 0.000 2.694 361 V HA 0.459 4.582 4.120 0.004 0.000 0.306 361 V C 1.230 177.252 176.094 -0.120 0.000 1.054 361 V CA 1.028 63.214 62.300 -0.190 0.000 1.161 361 V CB 0.827 32.275 31.823 -0.626 0.000 0.916 361 V HN 0.875 nan 8.190 nan 0.000 0.490 362 T N 2.092 116.558 114.554 -0.146 0.000 2.927 362 T HA 0.598 4.951 4.350 0.004 0.000 0.286 362 T C 0.846 175.501 174.700 -0.074 0.000 1.040 362 T CA -0.849 61.161 62.100 -0.151 0.000 1.010 362 T CB 1.387 70.181 68.868 -0.122 0.000 1.177 362 T HN 0.219 nan 8.240 nan 0.000 0.546 363 L N -0.021 121.161 121.223 -0.067 0.000 2.109 363 L HA 0.034 4.376 4.340 0.004 0.000 0.207 363 L C 2.462 179.334 176.870 0.003 0.000 1.086 363 L CA 1.438 56.283 54.840 0.008 0.000 0.760 363 L CB -0.522 41.532 42.059 -0.007 0.000 0.910 363 L HN 0.802 nan 8.230 nan 0.000 0.437 364 D N 0.055 120.441 120.400 -0.024 0.000 2.149 364 D HA -0.218 4.424 4.640 0.004 0.000 0.198 364 D C 1.705 177.995 176.300 -0.016 0.000 0.990 364 D CA 1.159 55.149 54.000 -0.017 0.000 0.839 364 D CB 0.114 40.900 40.800 -0.023 0.000 0.948 364 D HN 0.206 nan 8.370 nan 0.000 0.460 365 D N -0.322 120.054 120.400 -0.039 0.000 2.149 365 D HA -0.130 4.512 4.640 0.004 0.000 0.198 365 D C 2.190 178.476 176.300 -0.023 0.000 0.990 365 D CA 0.637 54.608 54.000 -0.049 0.000 0.839 365 D CB -0.136 40.599 40.800 -0.108 0.000 0.948 365 D HN 0.401 nan 8.370 nan 0.000 0.460 366 I N 0.429 121.002 120.570 0.004 0.000 2.233 366 I HA -0.184 3.988 4.170 0.004 0.000 0.243 366 I C 2.574 178.729 176.117 0.063 0.000 1.093 366 I CA 0.557 61.895 61.300 0.064 0.000 1.380 366 I CB -0.205 37.879 38.000 0.139 0.000 1.067 366 I HN -0.108 nan 8.210 nan 0.000 0.413 367 R N 1.819 122.350 120.500 0.051 0.000 2.185 367 R HA -0.201 4.142 4.340 0.004 0.000 0.247 367 R C 1.654 177.983 176.300 0.048 0.000 1.159 367 R CA 1.634 57.764 56.100 0.050 0.000 0.988 367 R CB -0.026 30.296 30.300 0.036 0.000 0.871 367 R HN 0.307 nan 8.270 nan 0.000 0.458 368 K N -0.225 120.196 120.400 0.035 0.000 2.374 368 K HA 0.189 4.511 4.320 0.004 0.000 0.196 368 K C -0.018 176.603 176.600 0.035 0.000 1.023 368 K CA -0.236 56.070 56.287 0.033 0.000 1.103 368 K CB 0.458 32.968 32.500 0.017 0.000 0.848 368 K HN 0.160 nan 8.250 nan 0.000 0.528 369 I N 2.839 123.434 120.570 0.042 0.000 2.710 369 I HA -0.101 4.071 4.170 0.004 0.000 0.286 369 I C 0.599 176.740 176.117 0.039 0.000 1.181 369 I CA 0.137 61.462 61.300 0.041 0.000 1.430 369 I CB 0.422 38.457 38.000 0.059 0.000 1.367 369 I HN 0.198 nan 8.210 nan 0.000 0.577 370 E N 7.183 127.396 120.200 0.021 0.000 2.014 370 E HA 0.198 4.550 4.350 0.004 0.000 0.275 370 E C 0.612 177.189 176.600 -0.038 0.000 0.997 370 E CA -0.753 55.649 56.400 0.002 0.000 0.804 370 E CB 0.706 30.406 29.700 0.000 0.000 1.090 370 E HN 0.639 nan 8.360 nan 0.000 0.401 371 R N 3.340 123.803 120.500 -0.063 0.000 2.300 371 R HA 0.039 4.382 4.340 0.004 0.000 0.199 371 R C -0.164 176.004 176.300 -0.219 0.000 0.920 371 R CA -0.124 55.928 56.100 -0.079 0.000 1.046 371 R CB -0.148 30.148 30.300 -0.007 0.000 0.984 371 R HN 0.384 nan 8.270 nan 0.000 0.493 372 N N 2.621 121.070 118.700 -0.418 0.000 3.034 372 N HA 0.072 4.815 4.740 0.004 0.000 0.265 372 N C -0.942 174.332 175.510 -0.394 0.000 1.166 372 N CA -0.458 52.155 53.050 -0.728 0.000 1.081 372 N CB 0.341 37.897 38.487 -1.551 0.000 1.378 372 N HN 0.428 nan 8.380 nan 0.000 0.520 373 R N -1.150 119.222 120.500 -0.214 0.000 2.741 373 R HA 0.289 4.632 4.340 0.004 0.000 0.276 373 R C -1.182 175.103 176.300 -0.024 0.000 1.028 373 R CA -0.967 55.076 56.100 -0.096 0.000 0.865 373 R CB 0.466 30.728 30.300 -0.063 0.000 1.268 373 R HN -0.061 nan 8.270 nan 0.000 0.475 374 Q N 1.121 120.933 119.800 0.021 0.000 2.352 374 Q HA 0.283 4.625 4.340 0.004 0.000 0.260 374 Q C -2.133 173.905 176.000 0.063 0.000 0.976 374 Q CA -1.777 54.065 55.803 0.065 0.000 0.881 374 Q CB 0.573 29.363 28.738 0.085 0.000 1.235 374 Q HN 0.372 nan 8.270 nan 0.000 0.419 375 P HA 0.078 nan 4.420 nan 0.000 0.267 375 P C -2.251 175.095 177.300 0.078 0.000 1.200 375 P CA -0.748 62.411 63.100 0.098 0.000 0.772 375 P CB -0.304 31.496 31.700 0.167 0.000 0.855 376 P HA 0.131 nan 4.420 nan 0.000 0.279 376 P C 0.267 177.582 177.300 0.025 0.000 1.282 376 P CA -0.115 63.009 63.100 0.040 0.000 0.788 376 P CB 0.718 32.439 31.700 0.036 0.000 1.139 377 D N -1.390 119.009 120.400 -0.002 0.000 2.310 377 D HA -0.037 4.605 4.640 0.004 0.000 0.212 377 D C 0.477 176.757 176.300 -0.034 0.000 0.965 377 D CA 0.988 54.965 54.000 -0.038 0.000 0.879 377 D CB 0.108 40.890 40.800 -0.029 0.000 0.921 377 D HN 0.455 nan 8.370 nan 0.000 0.510 378 S N -2.853 112.852 115.700 0.007 0.000 2.615 378 S HA 0.638 5.110 4.470 0.004 0.000 0.268 378 S C -0.084 174.549 174.600 0.056 0.000 1.146 378 S CA -0.230 57.985 58.200 0.026 0.000 0.818 378 S CB 1.518 64.730 63.200 0.018 0.000 1.111 378 S HN 0.463 nan 8.310 nan 0.000 0.465 379 G N 1.129 109.978 108.800 0.082 0.000 2.603 379 G HA2 0.098 4.060 3.960 0.004 0.000 0.686 379 G HA3 0.098 4.060 3.960 0.004 0.000 0.686 379 G C -2.618 172.381 174.900 0.164 0.000 1.286 379 G CA -0.165 44.995 45.100 0.100 0.000 0.871 379 G HN 0.691 nan 8.290 nan 0.000 0.568 380 P HA -0.103 nan 4.420 nan 0.000 0.215 380 P C 2.150 179.636 177.300 0.309 0.000 1.153 380 P CA 2.103 65.411 63.100 0.347 0.000 0.853 380 P CB 0.005 31.791 31.700 0.144 0.000 0.788 381 M N -1.284 118.426 119.600 0.184 0.000 2.175 381 M HA -0.153 4.329 4.480 0.004 0.000 0.264 381 M C 2.183 178.577 176.300 0.156 0.000 1.063 381 M CA 1.697 57.088 55.300 0.150 0.000 1.119 381 M CB -0.804 31.858 32.600 0.104 0.000 1.377 381 M HN -0.009 nan 8.290 nan 0.000 0.415 382 C N 1.258 120.656 119.300 0.163 0.000 2.432 382 C HA -0.176 4.287 4.460 0.004 0.000 0.277 382 C C 2.172 177.302 174.990 0.233 0.000 1.249 382 C CA 1.734 60.879 59.018 0.211 0.000 1.725 382 C CB -1.174 26.641 27.740 0.125 0.000 2.028 382 C HN 0.611 nan 8.230 nan 0.000 0.477 383 D N 0.609 121.098 120.400 0.148 0.000 2.116 383 D HA -0.137 4.505 4.640 0.004 0.000 0.193 383 D C 2.086 178.310 176.300 -0.126 0.000 0.998 383 D CA 1.363 55.377 54.000 0.024 0.000 0.836 383 D CB -0.629 40.150 40.800 -0.035 0.000 0.951 383 D HN 0.528 nan 8.370 nan 0.000 0.449 384 L N 0.038 121.176 121.223 -0.142 0.000 2.127 384 L HA -0.138 4.204 4.340 0.004 0.000 0.211 384 L C 2.248 179.037 176.870 -0.134 0.000 1.089 384 L CA 0.727 55.455 54.840 -0.186 0.000 0.757 384 L CB -0.124 41.916 42.059 -0.031 0.000 0.899 384 L HN 0.060 nan 8.230 nan 0.000 0.434 385 L N -3.501 117.675 121.223 -0.077 0.000 2.513 385 L HA -0.027 4.316 4.340 0.004 0.000 0.222 385 L C 1.492 178.051 176.870 -0.518 0.000 1.096 385 L CA 0.342 55.044 54.840 -0.231 0.000 0.857 385 L CB -0.058 41.871 42.059 -0.216 0.000 1.026 385 L HN 0.298 nan 8.230 nan 0.000 0.469 386 W N -0.603 120.584 121.300 -0.188 0.000 2.773 386 W HA 0.147 4.810 4.660 0.004 0.000 0.297 386 W C 1.540 178.115 176.519 0.093 0.000 1.050 386 W CA -0.151 57.159 57.345 -0.058 0.000 1.467 386 W CB 0.513 30.003 29.460 0.051 0.000 0.977 386 W HN -0.089 nan 8.180 nan 0.000 0.573 387 S N 0.799 116.626 115.700 0.212 0.000 2.614 387 S HA 0.418 4.890 4.470 0.004 0.000 0.265 387 S C -0.401 174.407 174.600 0.346 0.000 1.303 387 S CA -0.197 58.171 58.200 0.281 0.000 1.000 387 S CB 1.488 64.813 63.200 0.209 0.000 0.935 387 S HN -0.045 nan 8.310 nan 0.000 0.551 388 D N 1.335 121.897 120.400 0.270 0.000 2.732 388 D HA 0.527 5.169 4.640 0.004 0.000 0.229 388 D C -2.843 173.147 176.300 -0.515 0.000 1.152 388 D CA -1.213 52.785 54.000 -0.003 0.000 0.854 388 D CB 2.286 43.065 40.800 -0.035 0.000 1.590 388 D HN 0.380 nan 8.370 nan 0.000 0.468 389 P HA 0.206 nan 4.420 nan 0.000 0.281 389 P C -1.052 175.958 177.300 -0.482 0.000 1.249 389 P CA -0.435 61.962 63.100 -1.172 0.000 0.810 389 P CB 1.347 32.477 31.700 -0.948 0.000 1.008 390 Q N 2.125 121.772 119.800 -0.255 0.000 2.399 390 Q HA 0.517 4.859 4.340 0.004 0.000 0.276 390 Q C -2.345 173.685 176.000 0.049 0.000 1.098 390 Q CA -2.122 53.627 55.803 -0.090 0.000 0.827 390 Q CB 1.739 30.429 28.738 -0.080 0.000 1.386 390 Q HN 0.140 nan 8.270 nan 0.000 0.443 391 P HA -0.160 nan 4.420 nan 0.000 0.219 391 P C -0.080 177.208 177.300 -0.020 0.000 1.154 391 P CA 1.143 64.258 63.100 0.026 0.000 0.826 391 P CB 0.250 31.947 31.700 -0.005 0.000 0.795 392 Q N 0.600 120.382 119.800 -0.030 0.000 2.260 392 Q HA 0.164 4.506 4.340 0.004 0.000 0.242 392 Q C -0.342 175.630 176.000 -0.046 0.000 0.932 392 Q CA -0.474 55.309 55.803 -0.035 0.000 0.891 392 Q CB 0.411 29.135 28.738 -0.023 0.000 1.222 392 Q HN -0.098 nan 8.270 nan 0.000 0.453 393 N N 0.153 118.829 118.700 -0.040 0.000 2.479 393 N HA 0.469 5.211 4.740 0.004 0.000 0.257 393 N C 0.246 175.751 175.510 -0.009 0.000 1.232 393 N CA 1.530 54.558 53.050 -0.037 0.000 0.920 393 N CB 0.829 39.302 38.487 -0.024 0.000 1.105 393 N HN 0.904 nan 8.380 nan 0.000 0.444 394 G N 0.864 109.670 108.800 0.011 0.000 2.352 394 G HA2 -0.071 3.891 3.960 0.004 0.000 0.324 394 G HA3 -0.071 3.891 3.960 0.004 0.000 0.324 394 G C -1.190 173.747 174.900 0.060 0.000 1.249 394 G CA -0.852 44.268 45.100 0.033 0.000 1.053 394 G HN 0.601 nan 8.290 nan 0.000 0.492 395 R N -0.547 119.991 120.500 0.063 0.000 2.673 395 R HA 0.708 5.050 4.340 0.004 0.000 0.281 395 R C -0.808 175.526 176.300 0.057 0.000 0.991 395 R CA -0.610 55.542 56.100 0.086 0.000 0.896 395 R CB 2.161 32.523 30.300 0.104 0.000 1.201 395 R HN 0.578 nan 8.270 nan 0.000 0.457 396 S N 1.765 117.496 115.700 0.051 0.000 2.568 396 S HA 0.479 4.952 4.470 0.004 0.000 0.302 396 S C 0.098 174.723 174.600 0.041 0.000 1.082 396 S CA -0.760 57.460 58.200 0.034 0.000 1.009 396 S CB 1.252 64.462 63.200 0.016 0.000 1.069 396 S HN 0.397 nan 8.310 nan 0.000 0.500 397 I N 2.337 122.925 120.570 0.030 0.000 2.821 397 I HA -0.045 4.127 4.170 0.004 0.000 0.294 397 I C 0.987 177.120 176.117 0.027 0.000 1.210 397 I CA 0.343 61.659 61.300 0.027 0.000 1.430 397 I CB 0.416 38.425 38.000 0.015 0.000 1.356 397 I HN 0.482 nan 8.210 nan 0.000 0.563 398 S N 5.657 121.378 115.700 0.035 0.000 2.562 398 S HA 0.057 4.529 4.470 0.004 0.000 0.281 398 S C 1.274 175.888 174.600 0.024 0.000 1.333 398 S CA -0.619 57.606 58.200 0.042 0.000 1.052 398 S CB 0.563 63.806 63.200 0.073 0.000 0.884 398 S HN 0.664 nan 8.310 nan 0.000 0.506 399 K N 3.892 124.305 120.400 0.022 0.000 2.439 399 K HA 0.016 4.339 4.320 0.004 0.000 0.197 399 K C 1.551 178.167 176.600 0.027 0.000 1.041 399 K CA 0.587 56.883 56.287 0.015 0.000 0.970 399 K CB -0.037 32.466 32.500 0.006 0.000 0.773 399 K HN 0.525 nan 8.250 nan 0.000 0.479 400 R N 0.515 121.047 120.500 0.053 0.000 2.235 400 R HA -0.003 4.339 4.340 0.004 0.000 0.213 400 R C 1.131 177.417 176.300 -0.023 0.000 1.059 400 R CA 0.750 56.892 56.100 0.071 0.000 0.997 400 R CB -0.140 30.281 30.300 0.201 0.000 0.884 400 R HN 0.554 nan 8.270 nan 0.000 0.462 401 G N 0.699 109.474 108.800 -0.042 0.000 2.176 401 G HA2 -0.250 3.712 3.960 0.004 0.000 0.253 401 G HA3 -0.250 3.712 3.960 0.004 0.000 0.253 401 G C -0.140 174.665 174.900 -0.159 0.000 0.979 401 G CA 0.171 45.220 45.100 -0.086 0.000 0.641 401 G HN 0.325 nan 8.290 nan 0.000 0.530 402 V N -1.284 118.514 119.914 -0.192 0.000 3.147 402 V HA 0.842 4.965 4.120 0.004 0.000 0.306 402 V C 0.742 176.787 176.094 -0.082 0.000 1.209 402 V CA 1.090 63.238 62.300 -0.253 0.000 1.023 402 V CB 1.421 32.843 31.823 -0.668 0.000 1.059 402 V HN 2.251 nan 8.190 nan 0.000 0.435 403 S N 1.953 117.637 115.700 -0.027 0.000 3.160 403 S HA -0.191 4.282 4.470 0.004 0.000 0.634 403 S C 0.106 174.760 174.600 0.090 0.000 2.861 403 S CA 1.306 59.550 58.200 0.075 0.000 3.097 403 S CB -1.382 61.921 63.200 0.171 0.000 0.331 403 S HN 2.766 nan 8.310 nan 0.000 1.767 404 C N 0.347 119.728 119.300 0.135 0.000 3.318 404 C HA 0.871 5.333 4.460 0.004 0.000 0.329 404 C C -0.936 174.152 174.990 0.164 0.000 1.449 404 C CA -0.770 58.325 59.018 0.128 0.000 1.397 404 C CB 1.041 28.857 27.740 0.126 0.000 1.810 404 C HN 0.937 nan 8.230 nan 0.000 0.449 405 Q N 0.829 120.694 119.800 0.109 0.000 2.271 405 Q HA 0.626 4.968 4.340 0.004 0.000 0.258 405 Q C -1.262 174.788 176.000 0.084 0.000 0.936 405 Q CA -0.088 55.732 55.803 0.029 0.000 0.909 405 Q CB 1.746 30.467 28.738 -0.028 0.000 1.253 405 Q HN 0.699 nan 8.270 nan 0.000 0.440 406 F N -0.764 119.223 119.950 0.062 0.000 2.482 406 F HA 0.800 5.329 4.527 0.004 0.000 0.331 406 F C 0.322 176.195 175.800 0.122 0.000 1.115 406 F CA -1.074 56.970 58.000 0.074 0.000 0.955 406 F CB 0.802 39.837 39.000 0.058 0.000 1.136 406 F HN 0.485 nan 8.300 nan 0.000 0.452 407 G N 2.144 110.998 108.800 0.090 0.000 2.557 407 G HA2 0.482 4.445 3.960 0.004 0.000 0.292 407 G HA3 0.482 4.445 3.960 0.004 0.000 0.292 407 G C -2.344 172.353 174.900 -0.339 0.000 1.237 407 G CA -1.973 43.061 45.100 -0.110 0.000 0.978 407 G HN 0.460 nan 8.290 nan 0.000 0.498 408 P HA -0.034 nan 4.420 nan 0.000 0.220 408 P C 1.091 178.289 177.300 -0.171 0.000 1.148 408 P CA 1.340 64.041 63.100 -0.664 0.000 0.803 408 P CB 0.169 31.629 31.700 -0.400 0.000 0.782 409 D N -0.799 119.550 120.400 -0.085 0.000 2.144 409 D HA -0.115 4.527 4.640 0.004 0.000 0.200 409 D C 1.807 178.148 176.300 0.068 0.000 0.978 409 D CA 0.905 54.910 54.000 0.007 0.000 0.833 409 D CB -1.468 39.340 40.800 0.014 0.000 0.961 409 D HN 0.024 nan 8.370 nan 0.000 0.470 410 V N 1.065 121.039 119.914 0.100 0.000 2.255 410 V HA -0.277 3.846 4.120 0.004 0.000 0.247 410 V C 2.609 178.828 176.094 0.208 0.000 1.051 410 V CA 2.403 64.808 62.300 0.175 0.000 1.018 410 V CB -1.128 30.842 31.823 0.246 0.000 0.641 410 V HN 0.297 nan 8.190 nan 0.000 0.445 411 T N -0.456 114.253 114.554 0.259 0.000 2.746 411 T HA -0.251 4.101 4.350 0.004 0.000 0.267 411 T C 1.935 176.793 174.700 0.264 0.000 1.039 411 T CA 1.872 64.150 62.100 0.297 0.000 1.142 411 T CB -0.216 68.931 68.868 0.466 0.000 0.866 411 T HN 0.481 nan 8.240 nan 0.000 0.444 412 K N 1.091 121.604 120.400 0.188 0.000 2.057 412 K HA 0.025 4.347 4.320 0.004 0.000 0.206 412 K C 2.529 179.213 176.600 0.140 0.000 1.050 412 K CA 1.124 57.501 56.287 0.149 0.000 0.935 412 K CB -0.303 32.254 32.500 0.096 0.000 0.715 412 K HN 0.277 nan 8.250 nan 0.000 0.439 413 A N 0.608 123.512 122.820 0.140 0.000 1.930 413 A HA -0.141 4.181 4.320 0.004 0.000 0.217 413 A C 1.973 179.639 177.584 0.136 0.000 1.175 413 A CA 1.178 53.285 52.037 0.116 0.000 0.627 413 A CB -0.734 18.330 19.000 0.107 0.000 0.815 413 A HN 0.525 nan 8.150 nan 0.000 0.443 414 F N 0.468 120.455 119.950 0.061 0.000 2.146 414 F HA -0.082 4.448 4.527 0.004 0.000 0.298 414 F C 1.856 177.689 175.800 0.055 0.000 1.096 414 F CA 1.605 59.641 58.000 0.061 0.000 1.275 414 F CB -0.141 38.904 39.000 0.076 0.000 1.008 414 F HN 0.129 nan 8.300 nan 0.000 0.480 415 L N -0.066 121.311 121.223 0.257 0.000 2.093 415 L HA -0.175 4.167 4.340 0.004 0.000 0.208 415 L C 2.324 179.198 176.870 0.007 0.000 1.085 415 L CA 1.468 56.389 54.840 0.136 0.000 0.755 415 L CB -0.727 41.450 42.059 0.196 0.000 0.904 415 L HN 0.140 nan 8.230 nan 0.000 0.435 416 E N 0.017 120.230 120.200 0.022 0.000 2.051 416 E HA -0.275 4.077 4.350 0.004 0.000 0.192 416 E C 2.134 178.700 176.600 -0.057 0.000 0.991 416 E CA 1.369 57.766 56.400 -0.005 0.000 0.799 416 E CB 0.034 29.744 29.700 0.017 0.000 0.748 416 E HN 0.390 nan 8.360 nan 0.000 0.449 417 E N 0.208 120.346 120.200 -0.103 0.000 2.150 417 E HA -0.134 4.218 4.350 0.004 0.000 0.193 417 E C 1.226 177.717 176.600 -0.182 0.000 0.985 417 E CA 0.750 57.070 56.400 -0.134 0.000 0.814 417 E CB 0.179 29.786 29.700 -0.156 0.000 0.752 417 E HN 0.153 nan 8.360 nan 0.000 0.466 418 N N 0.955 119.489 118.700 -0.275 0.000 2.336 418 N HA -0.029 4.713 4.740 0.004 0.000 0.189 418 N C -0.210 175.215 175.510 -0.142 0.000 1.113 418 N CA 0.107 52.998 53.050 -0.264 0.000 0.858 418 N CB 0.286 38.477 38.487 -0.494 0.000 0.970 418 N HN 0.183 nan 8.380 nan 0.000 0.471 419 N N 0.749 119.392 118.700 -0.094 0.000 2.740 419 N HA -0.175 4.567 4.740 0.004 0.000 0.248 419 N C -0.898 174.598 175.510 -0.024 0.000 1.062 419 N CA 0.527 53.550 53.050 -0.044 0.000 0.704 419 N CB -1.060 37.404 38.487 -0.038 0.000 0.968 419 N HN 0.315 nan 8.380 nan 0.000 0.547 420 L N -0.613 120.603 121.223 -0.011 0.000 2.331 420 L HA 0.369 4.711 4.340 0.004 0.000 0.268 420 L C 1.249 178.158 176.870 0.064 0.000 1.015 420 L CA -0.855 53.995 54.840 0.017 0.000 0.807 420 L CB 0.993 43.077 42.059 0.042 0.000 1.293 420 L HN -0.151 nan 8.230 nan 0.000 0.451 421 D N -1.202 119.244 120.400 0.077 0.000 2.490 421 D HA 0.108 4.750 4.640 0.004 0.000 0.244 421 D C -0.836 175.648 176.300 0.308 0.000 0.979 421 D CA 1.125 55.234 54.000 0.181 0.000 0.924 421 D CB 0.695 41.637 40.800 0.236 0.000 1.075 421 D HN 0.418 nan 8.370 nan 0.000 0.488 422 Y N -0.912 119.445 120.300 0.094 0.000 2.779 422 Y HA 0.439 4.991 4.550 0.004 0.000 0.340 422 Y C -1.504 174.459 175.900 0.106 0.000 1.252 422 Y CA -1.751 56.414 58.100 0.109 0.000 1.072 422 Y CB 0.563 39.079 38.460 0.093 0.000 1.343 422 Y HN -0.156 nan 8.280 nan 0.000 0.450 423 I N 0.346 121.037 120.570 0.201 0.000 2.846 423 I HA 0.823 4.995 4.170 0.004 0.000 0.307 423 I C -1.431 174.779 176.117 0.154 0.000 1.053 423 I CA -1.352 59.981 61.300 0.055 0.000 1.050 423 I CB 2.487 40.515 38.000 0.046 0.000 1.239 423 I HN 0.658 nan 8.210 nan 0.000 0.439 424 I N 3.225 123.833 120.570 0.063 0.000 2.465 424 I HA 0.504 4.676 4.170 0.004 0.000 0.291 424 I C -0.442 175.711 176.117 0.061 0.000 1.014 424 I CA -0.502 60.872 61.300 0.123 0.000 1.093 424 I CB 1.875 39.943 38.000 0.115 0.000 1.267 424 I HN 0.758 nan 8.210 nan 0.000 0.431 425 R N 3.656 124.195 120.500 0.064 0.000 3.003 425 R HA 0.849 5.191 4.340 0.004 0.000 0.251 425 R C -0.856 175.448 176.300 0.007 0.000 1.265 425 R CA -0.706 55.396 56.100 0.003 0.000 1.026 425 R CB 0.904 31.193 30.300 -0.018 0.000 1.307 425 R HN 0.417 nan 8.270 nan 0.000 0.475 426 S N -2.612 113.038 115.700 -0.085 0.000 4.297 426 S HA 0.259 4.731 4.470 0.004 0.000 0.226 426 S C -0.532 174.037 174.600 -0.053 0.000 1.134 426 S CA 0.244 58.434 58.200 -0.016 0.000 1.591 426 S CB -0.213 62.990 63.200 0.004 0.000 1.393 426 S HN 0.994 nan 8.310 nan 0.000 0.727 427 H N 0.883 119.797 119.070 -0.260 0.000 4.123 427 H HA -0.138 4.420 4.556 0.004 0.000 0.146 427 H C -0.504 174.742 175.328 -0.137 0.000 0.800 427 H CA 1.748 57.610 56.048 -0.309 0.000 1.256 427 H CB -0.972 28.444 29.762 -0.576 0.000 0.848 427 H HN 0.474 nan 8.280 nan 0.000 0.462 428 E N -0.126 119.962 120.200 -0.186 0.000 2.293 428 E HA 0.493 4.845 4.350 0.004 0.000 0.270 428 E C -0.758 175.362 176.600 -0.800 0.000 0.879 428 E CA -0.497 55.652 56.400 -0.419 0.000 0.756 428 E CB 3.158 32.667 29.700 -0.319 0.000 1.208 428 E HN 0.122 nan 8.360 nan 0.000 0.428 429 V N 3.214 122.473 119.914 -1.091 0.000 2.655 429 V HA 0.142 4.264 4.120 0.004 0.000 0.300 429 V C -0.874 174.774 176.094 -0.742 0.000 1.044 429 V CA 0.351 61.770 62.300 -1.470 0.000 1.095 429 V CB 0.396 31.583 31.823 -1.061 0.000 0.952 429 V HN 0.505 nan 8.190 nan 0.000 0.485 430 K N 5.458 125.516 120.400 -0.571 0.000 2.397 430 K HA 0.557 4.879 4.320 0.004 0.000 0.253 430 K C 0.777 177.241 176.600 -0.227 0.000 0.932 430 K CA 0.035 56.131 56.287 -0.318 0.000 0.795 430 K CB 1.802 34.143 32.500 -0.264 0.000 1.159 430 K HN 0.725 nan 8.250 nan 0.000 0.424 431 A N 2.196 124.894 122.820 -0.203 0.000 1.958 431 A HA -0.202 4.120 4.320 0.004 0.000 0.221 431 A C 1.225 178.724 177.584 -0.142 0.000 1.178 431 A CA 1.723 53.670 52.037 -0.149 0.000 0.642 431 A CB -0.104 18.811 19.000 -0.141 0.000 0.816 431 A HN 0.669 nan 8.150 nan 0.000 0.453 432 E N -2.226 117.849 120.200 -0.208 0.000 2.481 432 E HA 0.254 4.606 4.350 0.004 0.000 0.198 432 E C 1.280 177.812 176.600 -0.113 0.000 1.027 432 E CA 0.714 56.989 56.400 -0.207 0.000 0.900 432 E CB 0.265 29.728 29.700 -0.395 0.000 0.993 432 E HN 0.825 nan 8.360 nan 0.000 0.482 433 G N 1.301 110.051 108.800 -0.085 0.000 2.195 433 G HA2 -0.285 3.677 3.960 0.004 0.000 0.246 433 G HA3 -0.285 3.677 3.960 0.004 0.000 0.246 433 G C 0.013 175.012 174.900 0.166 0.000 0.984 433 G CA 0.581 45.720 45.100 0.065 0.000 0.633 433 G HN 0.317 nan 8.290 nan 0.000 0.525 434 Y N -1.208 119.026 120.300 -0.109 0.000 2.656 434 Y HA 0.834 5.386 4.550 0.003 0.000 0.334 434 Y C -0.867 174.888 175.900 -0.242 0.000 1.179 434 Y CA -1.042 56.965 58.100 -0.155 0.000 1.050 434 Y CB 0.928 39.198 38.460 -0.317 0.000 1.308 434 Y HN 0.387 nan 8.280 nan 0.000 0.456 435 E N 0.931 121.015 120.200 -0.193 0.000 2.412 435 E HA 0.721 5.073 4.350 0.004 0.000 0.279 435 E C -2.315 174.240 176.600 -0.075 0.000 0.984 435 E CA -1.080 55.158 56.400 -0.269 0.000 0.788 435 E CB 2.823 32.391 29.700 -0.220 0.000 1.277 435 E HN 0.667 nan 8.360 nan 0.000 0.455 436 V N 2.455 122.327 119.914 -0.070 0.000 2.357 436 V HA 0.644 4.766 4.120 0.004 0.000 0.281 436 V C 0.025 176.107 176.094 -0.021 0.000 1.015 436 V CA -0.217 62.092 62.300 0.016 0.000 0.827 436 V CB 0.572 32.429 31.823 0.058 0.000 1.018 436 V HN 0.782 nan 8.190 nan 0.000 0.432 437 A N 2.512 125.302 122.820 -0.050 0.000 2.298 437 A HA 0.731 5.053 4.320 0.004 0.000 0.302 437 A C 0.618 178.237 177.584 0.059 0.000 1.177 437 A CA -0.377 51.622 52.037 -0.063 0.000 0.912 437 A CB 0.060 18.919 19.000 -0.235 0.000 1.331 437 A HN 1.090 nan 8.150 nan 0.000 0.504 438 H N -1.297 117.782 119.070 0.016 0.000 2.713 438 H HA -0.192 4.366 4.556 0.004 0.000 0.311 438 H C 1.199 176.556 175.328 0.048 0.000 1.175 438 H CA 0.776 56.849 56.048 0.043 0.000 1.143 438 H CB -1.603 28.210 29.762 0.086 0.000 1.434 438 H HN 2.055 nan 8.280 nan 0.000 0.418 439 G N -1.157 107.722 108.800 0.132 0.000 2.179 439 G HA2 -0.133 3.830 3.960 0.004 0.000 0.257 439 G HA3 -0.133 3.830 3.960 0.004 0.000 0.257 439 G C 1.146 176.088 174.900 0.070 0.000 1.010 439 G CA 1.156 46.304 45.100 0.080 0.000 0.736 439 G HN 1.664 nan 8.290 nan 0.000 0.513 440 G N -1.409 107.433 108.800 0.071 0.000 2.213 440 G HA2 -0.237 3.726 3.960 0.004 0.000 0.226 440 G HA3 -0.237 3.726 3.960 0.004 0.000 0.226 440 G C 1.195 176.134 174.900 0.065 0.000 0.992 440 G CA 0.835 45.956 45.100 0.035 0.000 0.632 440 G HN 0.932 nan 8.290 nan 0.000 0.511 441 R N -0.377 120.217 120.500 0.157 0.000 2.246 441 R HA 0.242 4.585 4.340 0.004 0.000 0.199 441 R C 0.853 177.315 176.300 0.270 0.000 0.984 441 R CA 0.899 57.144 56.100 0.242 0.000 1.015 441 R CB -0.178 30.282 30.300 0.266 0.000 0.930 441 R HN 0.656 nan 8.270 nan 0.000 0.475 442 C N 1.846 121.250 119.300 0.173 0.000 2.386 442 C HA 0.529 4.992 4.460 0.004 0.000 0.318 442 C C -0.240 174.798 174.990 0.079 0.000 1.128 442 C CA -0.594 58.490 59.018 0.111 0.000 1.438 442 C CB 0.151 27.844 27.740 -0.078 0.000 1.987 442 C HN 0.041 nan 8.230 nan 0.000 0.426 443 V N 5.944 125.967 119.914 0.181 0.000 2.472 443 V HA 0.530 4.652 4.120 0.004 0.000 0.290 443 V C 0.544 176.736 176.094 0.165 0.000 1.037 443 V CA 0.054 62.476 62.300 0.203 0.000 0.908 443 V CB 2.231 34.253 31.823 0.331 0.000 0.985 443 V HN 0.886 nan 8.190 nan 0.000 0.454 444 T N 4.274 118.908 114.554 0.133 0.000 2.771 444 T HA 0.474 4.827 4.350 0.004 0.000 0.281 444 T C -0.629 174.193 174.700 0.203 0.000 0.982 444 T CA -0.221 61.941 62.100 0.104 0.000 0.978 444 T CB 1.541 70.411 68.868 0.002 0.000 0.930 444 T HN 0.451 nan 8.240 nan 0.000 0.447 445 V N 5.207 125.252 119.914 0.219 0.000 2.459 445 V HA 0.755 4.877 4.120 0.004 0.000 0.295 445 V C -1.555 174.695 176.094 0.260 0.000 1.029 445 V CA -0.857 61.604 62.300 0.268 0.000 0.874 445 V CB 1.112 33.085 31.823 0.251 0.000 0.985 445 V HN 0.814 nan 8.190 nan 0.000 0.438 446 F N 4.600 124.597 119.950 0.078 0.000 2.507 446 F HA 0.549 5.078 4.527 0.004 0.000 0.328 446 F C 0.677 176.517 175.800 0.067 0.000 1.136 446 F CA -0.199 57.821 58.000 0.033 0.000 0.930 446 F CB 2.498 41.472 39.000 -0.044 0.000 1.166 446 F HN 0.436 nan 8.300 nan 0.000 0.436 447 S N 4.314 119.820 115.700 -0.324 0.000 2.561 447 S HA 0.486 4.959 4.470 0.004 0.000 0.245 447 S C 0.087 174.646 174.600 -0.067 0.000 1.001 447 S CA -0.031 58.149 58.200 -0.033 0.000 1.002 447 S CB 0.195 63.519 63.200 0.206 0.000 0.805 447 S HN 0.648 nan 8.310 nan 0.000 0.458 448 A N 3.552 126.159 122.820 -0.355 0.000 2.536 448 A HA 0.626 4.949 4.320 0.004 0.000 0.329 448 A C -2.904 174.758 177.584 0.129 0.000 1.321 448 A CA -1.815 50.188 52.037 -0.057 0.000 0.804 448 A CB 0.651 19.616 19.000 -0.058 0.000 1.126 448 A HN 0.114 nan 8.150 nan 0.000 0.480 449 P HA 0.106 nan 4.420 nan 0.000 0.275 449 P C 0.059 177.460 177.300 0.168 0.000 1.228 449 P CA -0.064 63.069 63.100 0.054 0.000 0.786 449 P CB 0.498 32.158 31.700 -0.067 0.000 0.927 450 N N 0.753 119.544 118.700 0.151 0.000 2.699 450 N HA -0.279 4.464 4.740 0.004 0.000 0.256 450 N C -0.806 174.826 175.510 0.203 0.000 0.993 450 N CA 0.390 53.532 53.050 0.152 0.000 0.759 450 N CB -2.044 36.515 38.487 0.120 0.000 0.906 450 N HN 0.425 nan 8.380 nan 0.000 0.541 451 Y N 0.836 121.220 120.300 0.139 0.000 2.916 451 Y HA -0.097 4.455 4.550 0.004 0.000 0.344 451 Y C 1.488 177.443 175.900 0.092 0.000 1.282 451 Y CA 0.820 59.013 58.100 0.156 0.000 1.604 451 Y CB -0.217 38.379 38.460 0.227 0.000 1.207 451 Y HN 0.483 nan 8.280 nan 0.000 0.561 452 C N 5.399 124.394 119.300 -0.509 0.000 4.331 452 C HA -0.274 4.189 4.460 0.004 0.000 0.293 452 C C 0.760 175.671 174.990 -0.131 0.000 1.436 452 C CA 0.857 59.631 59.018 -0.407 0.000 1.993 452 C CB -2.467 24.909 27.740 -0.606 0.000 1.266 452 C HN 1.058 nan 8.230 nan 0.000 0.795 453 D N -2.225 118.171 120.400 -0.006 0.000 3.079 453 D HA -0.199 4.443 4.640 0.004 0.000 0.214 453 D C 0.855 177.177 176.300 0.037 0.000 1.145 453 D CA 1.841 55.882 54.000 0.069 0.000 0.958 453 D CB -0.961 39.901 40.800 0.102 0.000 1.117 453 D HN 0.853 nan 8.370 nan 0.000 0.416 454 Q N -1.878 117.933 119.800 0.019 0.000 2.427 454 Q HA 0.231 4.573 4.340 0.004 0.000 0.249 454 Q C 1.906 177.929 176.000 0.038 0.000 0.783 454 Q CA -0.344 55.469 55.803 0.018 0.000 0.978 454 Q CB 0.314 29.048 28.738 -0.007 0.000 1.273 454 Q HN 0.079 nan 8.270 nan 0.000 0.524 455 M N -0.366 119.279 119.600 0.075 0.000 2.374 455 M HA 0.040 4.522 4.480 0.004 0.000 0.264 455 M C 1.300 177.631 176.300 0.052 0.000 1.067 455 M CA 1.689 57.040 55.300 0.084 0.000 1.103 455 M CB -0.591 32.110 32.600 0.169 0.000 1.402 455 M HN 0.495 nan 8.290 nan 0.000 0.444 456 G N 2.057 110.892 108.800 0.059 0.000 2.189 456 G HA2 -0.274 3.688 3.960 0.004 0.000 0.267 456 G HA3 -0.274 3.688 3.960 0.004 0.000 0.267 456 G C 0.205 175.121 174.900 0.026 0.000 0.975 456 G CA 0.640 45.762 45.100 0.036 0.000 0.644 456 G HN 0.629 nan 8.290 nan 0.000 0.537 457 N N 0.171 118.896 118.700 0.041 0.000 2.424 457 N HA 0.354 5.097 4.740 0.004 0.000 0.257 457 N C 0.216 175.725 175.510 -0.002 0.000 1.250 457 N CA -0.056 52.999 53.050 0.007 0.000 0.946 457 N CB 0.992 39.485 38.487 0.010 0.000 1.175 457 N HN 0.393 nan 8.380 nan 0.000 0.477 458 K N -0.394 119.980 120.400 -0.044 0.000 2.098 458 K HA 0.586 4.908 4.320 0.004 0.000 0.244 458 K C -0.303 176.214 176.600 -0.138 0.000 1.014 458 K CA -0.788 55.441 56.287 -0.097 0.000 0.917 458 K CB 0.983 33.432 32.500 -0.085 0.000 1.072 458 K HN 0.743 nan 8.250 nan 0.000 0.477 459 A N 0.414 122.992 122.820 -0.404 0.000 2.387 459 A HA 0.693 5.015 4.320 0.004 0.000 0.303 459 A C -0.815 176.527 177.584 -0.404 0.000 1.145 459 A CA -0.535 51.210 52.037 -0.487 0.000 0.801 459 A CB 1.421 19.796 19.000 -1.042 0.000 1.342 459 A HN 0.698 nan 8.150 nan 0.000 0.440 460 S N -1.225 114.449 115.700 -0.042 0.000 2.638 460 S HA 0.861 5.334 4.470 0.004 0.000 0.274 460 S C -0.986 173.825 174.600 0.352 0.000 1.157 460 S CA -0.511 57.784 58.200 0.158 0.000 0.826 460 S CB 1.050 64.369 63.200 0.198 0.000 1.139 460 S HN 1.605 nan 8.310 nan 0.000 0.474 461 Y N -1.034 119.448 120.300 0.303 0.000 2.634 461 Y HA 0.871 5.423 4.550 0.004 0.000 0.340 461 Y C -1.015 174.894 175.900 0.015 0.000 1.058 461 Y CA -1.611 56.564 58.100 0.125 0.000 1.081 461 Y CB 0.767 39.248 38.460 0.034 0.000 1.295 461 Y HN 0.685 nan 8.280 nan 0.000 0.487 462 I N 1.513 122.146 120.570 0.105 0.000 2.474 462 I HA 0.337 4.509 4.170 0.004 0.000 0.294 462 I C -0.727 175.395 176.117 0.008 0.000 1.005 462 I CA -0.631 60.608 61.300 -0.102 0.000 1.113 462 I CB 1.567 39.480 38.000 -0.146 0.000 1.289 462 I HN 0.710 nan 8.210 nan 0.000 0.436 463 H N 5.796 124.832 119.070 -0.056 0.000 2.463 463 H HA 0.641 5.199 4.556 0.004 0.000 0.332 463 H C -0.884 174.394 175.328 -0.084 0.000 1.127 463 H CA -0.879 55.121 56.048 -0.079 0.000 1.238 463 H CB 1.523 31.249 29.762 -0.059 0.000 1.478 463 H HN 0.288 nan 8.280 nan 0.000 0.499 464 L N 2.422 123.678 121.223 0.054 0.000 2.323 464 L HA 0.458 4.800 4.340 0.004 0.000 0.265 464 L C -0.461 176.406 176.870 -0.005 0.000 1.012 464 L CA -1.010 53.843 54.840 0.022 0.000 0.820 464 L CB 1.859 43.928 42.059 0.016 0.000 1.334 464 L HN 0.629 nan 8.230 nan 0.000 0.427 465 Q N 0.072 119.871 119.800 -0.000 0.000 2.495 465 Q HA 0.393 4.736 4.340 0.004 0.000 0.287 465 Q C 0.397 176.394 176.000 -0.005 0.000 1.078 465 Q CA -0.540 55.253 55.803 -0.018 0.000 0.793 465 Q CB 2.104 30.828 28.738 -0.024 0.000 1.459 465 Q HN 0.691 nan 8.270 nan 0.000 0.422 466 G N 0.998 109.792 108.800 -0.010 0.000 2.422 466 G HA2 -0.286 3.677 3.960 0.004 0.000 0.218 466 G HA3 -0.286 3.677 3.960 0.004 0.000 0.218 466 G C 1.325 176.227 174.900 0.004 0.000 1.146 466 G CA 1.270 46.369 45.100 -0.002 0.000 0.769 466 G HN 0.721 nan 8.290 nan 0.000 0.547 467 S N -1.088 114.614 115.700 0.003 0.000 2.489 467 S HA 0.079 4.551 4.470 0.004 0.000 0.228 467 S C 0.443 175.051 174.600 0.013 0.000 0.995 467 S CA 0.883 59.087 58.200 0.007 0.000 0.934 467 S CB 0.270 63.471 63.200 0.003 0.000 0.771 467 S HN 0.289 nan 8.310 nan 0.000 0.522 468 D N -0.233 120.177 120.400 0.017 0.000 2.419 468 D HA 0.228 4.870 4.640 0.004 0.000 0.219 468 D C -0.161 176.161 176.300 0.037 0.000 1.349 468 D CA -0.364 53.652 54.000 0.026 0.000 0.964 468 D CB 0.438 41.249 40.800 0.018 0.000 1.463 468 D HN 0.125 nan 8.370 nan 0.000 0.573 469 L N 2.525 123.787 121.223 0.065 0.000 2.611 469 L HA 0.294 4.636 4.340 0.004 0.000 0.229 469 L C 1.192 178.173 176.870 0.185 0.000 1.137 469 L CA -0.061 54.842 54.840 0.106 0.000 0.901 469 L CB -0.111 42.014 42.059 0.111 0.000 1.098 469 L HN 0.096 nan 8.230 nan 0.000 0.456 470 R N 1.498 122.051 120.500 0.089 0.000 2.643 470 R HA 0.164 4.506 4.340 0.004 0.000 0.270 470 R C -2.173 174.081 176.300 -0.077 0.000 1.061 470 R CA -1.544 54.548 56.100 -0.013 0.000 1.107 470 R CB -0.087 30.185 30.300 -0.047 0.000 0.999 470 R HN -0.108 nan 8.270 nan 0.000 0.460 471 P HA 0.083 nan 4.420 nan 0.000 0.278 471 P C -1.298 175.707 177.300 -0.492 0.000 1.238 471 P CA -0.391 62.492 63.100 -0.362 0.000 0.794 471 P CB 0.896 32.245 31.700 -0.585 0.000 0.955 472 Q N 1.510 121.048 119.800 -0.437 0.000 2.322 472 Q HA 0.520 4.862 4.340 0.004 0.000 0.265 472 Q C -0.900 174.794 176.000 -0.510 0.000 0.985 472 Q CA -0.393 55.193 55.803 -0.361 0.000 0.849 472 Q CB 1.304 30.002 28.738 -0.068 0.000 1.274 472 Q HN 0.354 nan 8.270 nan 0.000 0.449 473 F N 0.886 120.653 119.950 -0.305 0.000 2.422 473 F HA 0.396 4.925 4.527 0.003 0.000 0.333 473 F C 0.000 175.543 175.800 -0.429 0.000 1.095 473 F CA -0.646 57.113 58.000 -0.401 0.000 1.038 473 F CB 1.160 39.632 39.000 -0.880 0.000 1.156 473 F HN 0.490 nan 8.300 nan 0.000 0.483 474 H N 0.955 119.786 119.070 -0.400 0.000 2.658 474 H HA 0.370 4.928 4.556 0.004 0.000 0.337 474 H C -0.816 174.307 175.328 -0.342 0.000 1.009 474 H CA -0.708 55.055 56.048 -0.474 0.000 1.231 474 H CB 1.289 30.501 29.762 -0.916 0.000 1.508 474 H HN 0.566 nan 8.280 nan 0.000 0.517 475 Q N 2.291 122.072 119.800 -0.031 0.000 2.212 475 Q HA 0.601 4.944 4.340 0.004 0.000 0.238 475 Q C -0.909 175.221 176.000 0.217 0.000 0.955 475 Q CA -0.904 54.934 55.803 0.060 0.000 0.906 475 Q CB 1.955 30.719 28.738 0.043 0.000 1.215 475 Q HN 0.586 nan 8.270 nan 0.000 0.478 476 F N -2.814 117.160 119.950 0.040 0.000 2.744 476 F HA 0.606 5.135 4.527 0.003 0.000 0.311 476 F C -1.122 174.731 175.800 0.088 0.000 1.144 476 F CA -1.058 56.986 58.000 0.075 0.000 0.938 476 F CB 0.811 39.883 39.000 0.120 0.000 1.292 476 F HN 0.505 nan 8.300 nan 0.000 0.444 477 T N -0.269 114.395 114.554 0.183 0.000 2.926 477 T HA 0.881 5.233 4.350 0.004 0.000 0.289 477 T C -0.134 174.690 174.700 0.207 0.000 1.054 477 T CA -0.510 61.642 62.100 0.088 0.000 1.015 477 T CB 1.429 70.343 68.868 0.076 0.000 1.167 477 T HN 1.406 nan 8.240 nan 0.000 0.526 478 A N 0.870 123.778 122.820 0.146 0.000 2.445 478 A HA 0.598 4.920 4.320 0.004 0.000 0.242 478 A C 0.678 178.363 177.584 0.169 0.000 1.075 478 A CA -0.285 51.863 52.037 0.185 0.000 0.777 478 A CB -0.452 18.641 19.000 0.154 0.000 1.013 478 A HN 1.567 nan 8.150 nan 0.000 0.493 479 V N -0.578 119.446 119.914 0.183 0.000 3.096 479 V HA 0.746 4.869 4.120 0.004 0.000 0.319 479 V C -2.629 173.513 176.094 0.079 0.000 1.103 479 V CA -2.376 60.000 62.300 0.126 0.000 1.016 479 V CB 0.545 32.448 31.823 0.133 0.000 1.090 479 V HN 0.744 nan 8.190 nan 0.000 0.449 480 P HA 0.430 nan 4.420 nan 0.000 0.269 480 P C -1.157 176.022 177.300 -0.202 0.000 1.215 480 P CA 0.461 63.482 63.100 -0.132 0.000 0.780 480 P CB 0.083 31.717 31.700 -0.110 0.000 0.898 481 H N -1.351 117.562 119.070 -0.263 0.000 2.960 481 H HA 0.705 5.263 4.556 0.004 0.000 0.338 481 H C -2.813 172.246 175.328 -0.448 0.000 1.261 481 H CA -2.559 53.068 56.048 -0.700 0.000 1.136 481 H CB -0.780 28.643 29.762 -0.564 0.000 1.875 481 H HN 0.128 nan 8.280 nan 0.000 0.550 482 P HA 0.048 nan 4.420 nan 0.000 0.270 482 P C -0.245 177.220 177.300 0.275 0.000 1.223 482 P CA -0.350 62.771 63.100 0.034 0.000 0.785 482 P CB 0.449 32.223 31.700 0.122 0.000 0.923 483 N N 1.694 120.474 118.700 0.132 0.000 2.892 483 N HA 0.093 4.835 4.740 0.004 0.000 0.300 483 N C -1.328 174.262 175.510 0.135 0.000 1.211 483 N CA 0.232 53.354 53.050 0.120 0.000 1.158 483 N CB -0.773 37.737 38.487 0.039 0.000 1.455 483 N HN 0.018 nan 8.380 nan 0.000 0.524 484 V N 2.634 122.670 119.914 0.203 0.000 2.487 484 V HA 0.309 4.431 4.120 0.004 0.000 0.298 484 V C 0.343 176.422 176.094 -0.026 0.000 1.028 484 V CA -1.036 61.273 62.300 0.016 0.000 0.860 484 V CB 1.713 33.473 31.823 -0.106 0.000 0.991 484 V HN 0.310 nan 8.190 nan 0.000 0.427 485 K N 4.831 125.183 120.400 -0.080 0.000 2.258 485 K HA 0.353 4.675 4.320 0.004 0.000 0.264 485 K C -2.484 174.039 176.600 -0.128 0.000 1.007 485 K CA -1.377 54.870 56.287 -0.066 0.000 0.941 485 K CB 0.523 32.982 32.500 -0.067 0.000 0.966 485 K HN 0.385 nan 8.250 nan 0.000 0.480 486 P HA -0.051 nan 4.420 nan 0.000 0.268 486 P C -0.054 177.190 177.300 -0.093 0.000 1.208 486 P CA 0.192 63.225 63.100 -0.111 0.000 0.777 486 P CB 0.375 32.005 31.700 -0.117 0.000 0.875 487 M N 0.788 120.355 119.600 -0.056 0.000 2.835 487 M HA -0.332 4.150 4.480 0.004 0.000 0.177 487 M C 1.052 177.312 176.300 -0.067 0.000 0.640 487 M CA 1.158 56.453 55.300 -0.009 0.000 0.635 487 M CB -1.627 30.979 32.600 0.009 0.000 2.307 487 M HN 0.441 nan 8.290 nan 0.000 0.400 488 A N -1.129 121.580 122.820 -0.184 0.000 2.076 488 A HA -0.138 4.184 4.320 0.004 0.000 0.220 488 A C 1.322 178.682 177.584 -0.374 0.000 1.160 488 A CA 1.945 53.779 52.037 -0.338 0.000 0.653 488 A CB -0.612 18.064 19.000 -0.539 0.000 0.801 488 A HN 0.777 nan 8.150 nan 0.000 0.455 489 Y N -0.888 119.377 120.300 -0.057 0.000 2.462 489 Y HA 0.501 5.053 4.550 0.003 0.000 0.261 489 Y C 1.681 177.560 175.900 -0.036 0.000 1.146 489 Y CA -0.435 57.635 58.100 -0.050 0.000 1.283 489 Y CB -0.394 38.033 38.460 -0.055 0.000 1.090 489 Y HN 0.332 nan 8.280 nan 0.000 0.526 490 A N 0.000 122.872 122.820 0.087 0.000 2.254 490 A HA 0.000 4.322 4.320 0.004 0.000 0.244 490 A CA 0.000 52.067 52.037 0.051 0.000 0.836 490 A CB 0.000 19.023 19.000 0.039 0.000 0.831 490 A HN 0.000 nan 8.150 nan 0.000 0.486