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 3h61_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 0.000 175.941 175.900 0.068 0.000 1.272 176 Y CA 0.000 58.186 58.100 0.144 0.000 1.940 176 Y CB 0.000 38.566 38.460 0.177 0.000 1.050 177 S N 2.263 117.699 115.700 -0.440 0.000 2.749 177 S HA 0.519 4.983 4.470 -0.011 0.000 0.246 177 S C 0.594 174.675 174.600 -0.865 0.000 1.023 177 S CA 0.014 57.960 58.200 -0.422 0.000 1.012 177 S CB 0.375 63.516 63.200 -0.099 0.000 0.942 177 S HN 0.968 nan 8.310 nan 0.000 0.531 178 G N 2.026 109.707 108.800 -1.866 0.000 2.535 178 G HA2 0.564 4.517 3.960 -0.011 0.000 0.282 178 G HA3 0.564 4.517 3.960 -0.011 0.000 0.282 178 G C -2.984 171.191 174.900 -1.208 0.000 1.350 178 G CA -1.886 41.795 45.100 -2.365 0.000 1.039 178 G HN 0.246 nan 8.290 nan 0.000 0.509 179 P HA 0.208 nan 4.420 nan 0.000 0.265 179 P C -0.647 176.702 177.300 0.081 0.000 1.193 179 P CA 0.397 63.248 63.100 -0.415 0.000 0.765 179 P CB 0.581 31.866 31.700 -0.691 0.000 0.823 180 K N 2.272 122.790 120.400 0.195 0.000 2.422 180 K HA 0.444 4.758 4.320 -0.011 0.000 0.251 180 K C -0.237 176.429 176.600 0.110 0.000 0.933 180 K CA -0.938 55.457 56.287 0.179 0.000 0.798 180 K CB 1.793 34.332 32.500 0.064 0.000 1.238 180 K HN 0.332 nan 8.250 nan 0.000 0.428 181 L N 1.894 123.020 121.223 -0.161 0.000 2.473 181 L HA 0.092 4.426 4.340 -0.011 0.000 0.268 181 L C 0.263 177.020 176.870 -0.189 0.000 1.215 181 L CA 0.268 54.872 54.840 -0.393 0.000 0.823 181 L CB 0.204 41.999 42.059 -0.440 0.000 1.099 181 L HN 0.483 nan 8.230 nan 0.000 0.483 182 E N 1.716 121.803 120.200 -0.189 0.000 2.113 182 E HA 0.111 4.455 4.350 -0.011 0.000 0.273 182 E C -0.886 175.640 176.600 -0.123 0.000 0.924 182 E CA -0.497 55.833 56.400 -0.117 0.000 0.764 182 E CB 0.836 30.484 29.700 -0.087 0.000 1.104 182 E HN 0.484 nan 8.360 nan 0.000 0.406 183 D N 2.816 123.156 120.400 -0.101 0.000 2.772 183 D HA -0.207 4.426 4.640 -0.011 0.000 0.233 183 D C 0.866 177.098 176.300 -0.114 0.000 1.143 183 D CA 1.519 55.463 54.000 -0.093 0.000 0.700 183 D CB -1.267 39.485 40.800 -0.081 0.000 1.076 183 D HN 1.020 nan 8.370 nan 0.000 0.430 184 G N -0.864 107.854 108.800 -0.138 0.000 2.162 184 G HA2 -0.350 3.604 3.960 -0.011 0.000 0.260 184 G HA3 -0.350 3.604 3.960 -0.011 0.000 0.260 184 G C 0.264 175.043 174.900 -0.201 0.000 0.976 184 G CA 0.875 45.882 45.100 -0.156 0.000 0.655 184 G HN 0.486 nan 8.290 nan 0.000 0.533 185 K N -0.413 119.853 120.400 -0.224 0.000 2.395 185 K HA 0.632 4.946 4.320 -0.011 0.000 0.247 185 K C 0.091 176.483 176.600 -0.347 0.000 0.973 185 K CA -0.974 55.162 56.287 -0.252 0.000 0.828 185 K CB 2.807 35.196 32.500 -0.185 0.000 1.272 185 K HN 0.013 nan 8.250 nan 0.000 0.439 186 V N 1.993 121.686 119.914 -0.368 0.000 2.715 186 V HA 0.132 4.245 4.120 -0.011 0.000 0.299 186 V C 0.510 176.457 176.094 -0.245 0.000 1.054 186 V CA 0.143 62.202 62.300 -0.402 0.000 1.077 186 V CB 0.954 32.581 31.823 -0.326 0.000 0.972 186 V HN 1.010 nan 8.190 nan 0.000 0.484 187 T N 1.416 115.880 114.554 -0.149 0.000 2.887 187 T HA 0.497 4.840 4.350 -0.011 0.000 0.292 187 T C 0.940 175.606 174.700 -0.056 0.000 1.087 187 T CA -0.525 61.516 62.100 -0.099 0.000 1.009 187 T CB 1.603 70.439 68.868 -0.055 0.000 1.203 187 T HN 0.406 nan 8.240 nan 0.000 0.518 188 I N 1.179 121.717 120.570 -0.054 0.000 2.286 188 I HA -0.167 3.996 4.170 -0.011 0.000 0.248 188 I C 2.482 178.599 176.117 -0.001 0.000 1.115 188 I CA 2.093 63.390 61.300 -0.006 0.000 1.392 188 I CB -0.197 37.839 38.000 0.061 0.000 1.065 188 I HN 0.873 nan 8.210 nan 0.000 0.418 189 S N 0.671 116.374 115.700 0.004 0.000 2.382 189 S HA -0.273 4.190 4.470 -0.011 0.000 0.228 189 S C 2.094 176.684 174.600 -0.018 0.000 1.027 189 S CA 1.189 59.386 58.200 -0.005 0.000 0.991 189 S CB -1.164 62.034 63.200 -0.003 0.000 0.823 189 S HN 0.613 nan 8.310 nan 0.000 0.469 190 F N 2.285 122.153 119.950 -0.137 0.000 2.126 190 F HA -0.033 4.490 4.527 -0.007 0.000 0.299 190 F C 2.297 177.975 175.800 -0.202 0.000 1.096 190 F CA 1.631 59.529 58.000 -0.169 0.000 1.255 190 F CB -0.310 38.582 39.000 -0.179 0.000 0.997 190 F HN 0.104 nan 8.300 nan 0.000 0.479 191 M N 0.532 120.026 119.600 -0.177 0.000 2.159 191 M HA -0.172 4.301 4.480 -0.011 0.000 0.263 191 M C 2.038 178.163 176.300 -0.291 0.000 1.063 191 M CA 1.597 56.668 55.300 -0.381 0.000 1.110 191 M CB -1.197 31.072 32.600 -0.551 0.000 1.374 191 M HN 0.176 nan 8.290 nan 0.000 0.411 192 K N 0.047 120.355 120.400 -0.155 0.000 2.057 192 K HA -0.139 4.175 4.320 -0.011 0.000 0.206 192 K C 1.951 178.479 176.600 -0.119 0.000 1.050 192 K CA 1.168 57.410 56.287 -0.075 0.000 0.935 192 K CB -0.113 32.373 32.500 -0.023 0.000 0.715 192 K HN 0.439 nan 8.250 nan 0.000 0.439 193 E N 0.760 120.837 120.200 -0.205 0.000 2.077 193 E HA -0.203 4.140 4.350 -0.011 0.000 0.193 193 E C 2.014 178.432 176.600 -0.303 0.000 0.989 193 E CA 0.834 57.096 56.400 -0.230 0.000 0.800 193 E CB -0.074 29.449 29.700 -0.295 0.000 0.746 193 E HN 0.097 nan 8.360 nan 0.000 0.452 194 L N 0.712 121.598 121.223 -0.561 0.000 2.046 194 L HA -0.168 4.166 4.340 -0.011 0.000 0.208 194 L C 2.191 178.856 176.870 -0.341 0.000 1.077 194 L CA 1.677 56.129 54.840 -0.646 0.000 0.747 194 L CB -0.257 41.274 42.059 -0.880 0.000 0.896 194 L HN 0.138 nan 8.230 nan 0.000 0.432 195 M N -1.441 118.091 119.600 -0.113 0.000 2.159 195 M HA -0.222 4.251 4.480 -0.011 0.000 0.263 195 M C 2.274 178.702 176.300 0.214 0.000 1.063 195 M CA 1.758 57.167 55.300 0.181 0.000 1.110 195 M CB -0.332 32.391 32.600 0.205 0.000 1.374 195 M HN 0.322 nan 8.290 nan 0.000 0.411 196 Q N 0.141 120.013 119.800 0.119 0.000 2.079 196 Q HA -0.170 4.163 4.340 -0.011 0.000 0.200 196 Q C 1.801 177.921 176.000 0.199 0.000 0.974 196 Q CA 1.681 57.573 55.803 0.148 0.000 0.840 196 Q CB -0.457 28.346 28.738 0.108 0.000 0.898 196 Q HN 0.644 nan 8.270 nan 0.000 0.430 197 W N -0.490 120.770 121.300 -0.066 0.000 2.355 197 W HA -0.260 4.395 4.660 -0.008 0.000 0.309 197 W C 1.112 177.683 176.519 0.087 0.000 1.206 197 W CA 1.378 58.691 57.345 -0.053 0.000 1.284 197 W CB -0.121 29.223 29.460 -0.194 0.000 1.145 197 W HN 0.238 nan 8.180 nan 0.000 0.502 198 Y N 0.790 121.155 120.300 0.108 0.000 2.263 198 Y HA -0.150 4.393 4.550 -0.011 0.000 0.292 198 Y C 2.499 178.372 175.900 -0.045 0.000 1.130 198 Y CA 1.355 59.377 58.100 -0.130 0.000 1.179 198 Y CB -1.318 36.854 38.460 -0.481 0.000 0.998 198 Y HN -0.001 nan 8.280 nan 0.000 0.532 199 K N 0.234 120.828 120.400 0.324 0.000 2.103 199 K HA -0.183 4.130 4.320 -0.011 0.000 0.207 199 K C 0.686 177.466 176.600 0.300 0.000 1.048 199 K CA 1.886 58.374 56.287 0.336 0.000 0.930 199 K CB -0.099 32.568 32.500 0.278 0.000 0.716 199 K HN 0.135 nan 8.250 nan 0.000 0.444 200 D N 0.696 121.183 120.400 0.145 0.000 2.324 200 D HA -0.023 4.611 4.640 -0.011 0.000 0.235 200 D C -0.191 176.094 176.300 -0.026 0.000 1.095 200 D CA 0.405 54.427 54.000 0.036 0.000 0.871 200 D CB 0.401 41.165 40.800 -0.060 0.000 0.906 200 D HN 0.246 nan 8.370 nan 0.000 0.522 201 Q N -0.877 118.949 119.800 0.043 0.000 2.506 201 Q HA -0.192 4.142 4.340 -0.011 0.000 0.268 201 Q C -0.336 175.619 176.000 -0.074 0.000 1.002 201 Q CA 0.820 56.651 55.803 0.047 0.000 1.052 201 Q CB -1.231 27.563 28.738 0.094 0.000 1.383 201 Q HN 0.345 nan 8.270 nan 0.000 0.537 202 K N 0.661 120.922 120.400 -0.233 0.000 2.168 202 K HA 0.574 4.887 4.320 -0.011 0.000 0.239 202 K C -0.115 176.479 176.600 -0.009 0.000 0.999 202 K CA -0.700 55.338 56.287 -0.415 0.000 0.900 202 K CB 1.208 32.859 32.500 -1.414 0.000 1.111 202 K HN -0.057 nan 8.250 nan 0.000 0.452 203 K N 1.683 122.219 120.400 0.225 0.000 2.206 203 K HA 0.233 4.547 4.320 -0.011 0.000 0.264 203 K C -0.952 176.127 176.600 0.799 0.000 0.967 203 K CA -0.790 55.763 56.287 0.443 0.000 0.844 203 K CB 0.890 33.497 32.500 0.178 0.000 1.099 203 K HN 0.340 nan 8.250 nan 0.000 0.441 204 L N 4.382 126.055 121.223 0.750 0.000 2.453 204 L HA 0.105 4.439 4.340 -0.011 0.000 0.272 204 L C -0.187 176.963 176.870 0.467 0.000 1.182 204 L CA 0.378 55.561 54.840 0.571 0.000 0.858 204 L CB 0.107 42.455 42.059 0.482 0.000 1.120 204 L HN 0.681 nan 8.230 nan 0.000 0.474 205 H N 3.572 122.699 119.070 0.095 0.000 2.972 205 H HA 0.042 4.591 4.556 -0.012 0.000 0.343 205 H C 1.319 176.670 175.328 0.037 0.000 1.054 205 H CA 1.012 56.933 56.048 -0.211 0.000 1.412 205 H CB 0.696 29.913 29.762 -0.910 0.000 1.385 205 H HN 0.685 nan 8.280 nan 0.000 0.600 206 R N 3.635 124.078 120.500 -0.096 0.000 2.127 206 R HA -0.181 4.152 4.340 -0.011 0.000 0.238 206 R C 1.224 177.566 176.300 0.070 0.000 1.134 206 R CA 1.895 57.992 56.100 -0.004 0.000 0.975 206 R CB -0.179 30.101 30.300 -0.034 0.000 0.865 206 R HN 0.552 nan 8.270 nan 0.000 0.447 207 K N 0.432 121.025 120.400 0.321 0.000 2.148 207 K HA -0.031 4.282 4.320 -0.011 0.000 0.204 207 K C 2.229 178.890 176.600 0.103 0.000 1.050 207 K CA 1.477 57.860 56.287 0.159 0.000 0.942 207 K CB -0.099 32.444 32.500 0.072 0.000 0.724 207 K HN 0.221 nan 8.250 nan 0.000 0.446 208 C N 0.663 120.019 119.300 0.094 0.000 2.446 208 C HA -0.039 4.415 4.460 -0.011 0.000 0.277 208 C C 2.916 177.935 174.990 0.049 0.000 1.275 208 C CA 0.797 59.846 59.018 0.052 0.000 1.727 208 C CB -0.818 26.997 27.740 0.125 0.000 2.010 208 C HN 0.538 nan 8.230 nan 0.000 0.486 209 A N -0.413 122.446 122.820 0.066 0.000 1.877 209 A HA -0.244 4.070 4.320 -0.011 0.000 0.216 209 A C 2.009 179.534 177.584 -0.099 0.000 1.186 209 A CA 1.914 53.944 52.037 -0.011 0.000 0.620 209 A CB -1.087 17.811 19.000 -0.170 0.000 0.822 209 A HN 0.674 nan 8.150 nan 0.000 0.443 210 Y N 0.697 120.876 120.300 -0.203 0.000 2.128 210 Y HA -0.295 4.252 4.550 -0.005 0.000 0.284 210 Y C 2.529 178.325 175.900 -0.174 0.000 1.154 210 Y CA 2.439 60.416 58.100 -0.206 0.000 1.149 210 Y CB -0.438 37.924 38.460 -0.163 0.000 0.976 210 Y HN 0.460 nan 8.280 nan 0.000 0.505 211 Q N -0.038 119.703 119.800 -0.099 0.000 2.084 211 Q HA -0.191 4.143 4.340 -0.011 0.000 0.202 211 Q C 2.346 178.188 176.000 -0.264 0.000 0.978 211 Q CA 2.150 57.834 55.803 -0.197 0.000 0.844 211 Q CB -0.238 28.433 28.738 -0.112 0.000 0.898 211 Q HN 0.575 nan 8.270 nan 0.000 0.426 212 I N 0.485 120.934 120.570 -0.202 0.000 2.179 212 I HA -0.298 3.866 4.170 -0.011 0.000 0.242 212 I C 2.148 178.115 176.117 -0.251 0.000 1.088 212 I CA 1.101 62.297 61.300 -0.174 0.000 1.357 212 I CB -0.197 37.782 38.000 -0.034 0.000 1.051 212 I HN 0.212 nan 8.210 nan 0.000 0.409 213 L N 0.204 121.239 121.223 -0.314 0.000 2.046 213 L HA -0.173 4.161 4.340 -0.011 0.000 0.208 213 L C 2.685 179.287 176.870 -0.447 0.000 1.077 213 L CA 1.318 55.908 54.840 -0.418 0.000 0.747 213 L CB -0.719 41.035 42.059 -0.509 0.000 0.896 213 L HN 0.258 nan 8.230 nan 0.000 0.432 214 V N -3.203 116.395 119.914 -0.527 0.000 2.453 214 V HA -0.230 3.883 4.120 -0.011 0.000 0.247 214 V C 2.156 178.050 176.094 -0.334 0.000 1.048 214 V CA 1.231 63.254 62.300 -0.463 0.000 1.049 214 V CB -0.781 30.692 31.823 -0.582 0.000 0.672 214 V HN 0.458 nan 8.190 nan 0.000 0.457 215 Q N 0.045 119.659 119.800 -0.310 0.000 2.079 215 Q HA -0.089 4.244 4.340 -0.011 0.000 0.200 215 Q C 2.475 178.325 176.000 -0.250 0.000 0.974 215 Q CA 1.921 57.574 55.803 -0.248 0.000 0.840 215 Q CB -0.302 28.302 28.738 -0.223 0.000 0.898 215 Q HN 0.572 nan 8.270 nan 0.000 0.430 216 V N 1.115 120.847 119.914 -0.303 0.000 2.667 216 V HA -0.217 3.896 4.120 -0.011 0.000 0.252 216 V C 2.260 178.166 176.094 -0.313 0.000 1.065 216 V CA 1.497 63.597 62.300 -0.334 0.000 1.083 216 V CB -0.267 31.241 31.823 -0.524 0.000 0.692 216 V HN 0.280 nan 8.190 nan 0.000 0.468 217 K N 0.043 120.258 120.400 -0.309 0.000 2.057 217 K HA -0.277 4.037 4.320 -0.011 0.000 0.207 217 K C 2.088 178.512 176.600 -0.294 0.000 1.049 217 K CA 2.178 58.328 56.287 -0.229 0.000 0.931 217 K CB -0.114 32.278 32.500 -0.180 0.000 0.714 217 K HN 0.575 nan 8.250 nan 0.000 0.440 218 E N 0.358 120.394 120.200 -0.273 0.000 2.077 218 E HA -0.147 4.197 4.350 -0.011 0.000 0.193 218 E C 1.787 178.237 176.600 -0.250 0.000 0.989 218 E CA 1.483 57.718 56.400 -0.274 0.000 0.800 218 E CB -0.123 29.448 29.700 -0.215 0.000 0.746 218 E HN 0.127 nan 8.360 nan 0.000 0.452 219 V N 0.790 120.588 119.914 -0.193 0.000 2.295 219 V HA -0.256 3.858 4.120 -0.011 0.000 0.246 219 V C 2.477 178.501 176.094 -0.116 0.000 1.049 219 V CA 1.878 64.097 62.300 -0.134 0.000 1.024 219 V CB -0.504 31.262 31.823 -0.095 0.000 0.648 219 V HN 0.346 nan 8.190 nan 0.000 0.447 220 L N 0.799 121.956 121.223 -0.110 0.000 2.141 220 L HA -0.121 4.213 4.340 -0.011 0.000 0.209 220 L C 2.596 179.418 176.870 -0.079 0.000 1.094 220 L CA 1.691 56.526 54.840 -0.007 0.000 0.763 220 L CB -0.698 41.422 42.059 0.103 0.000 0.908 220 L HN 0.554 nan 8.230 nan 0.000 0.437 221 S N -1.007 114.433 115.700 -0.433 0.000 2.515 221 S HA -0.066 4.397 4.470 -0.011 0.000 0.231 221 S C 1.717 175.988 174.600 -0.548 0.000 0.987 221 S CA 0.427 58.014 58.200 -1.022 0.000 0.936 221 S CB -0.110 62.031 63.200 -1.766 0.000 0.766 221 S HN 0.282 nan 8.310 nan 0.000 0.528 222 K N 0.890 121.122 120.400 -0.280 0.000 2.426 222 K HA 0.365 4.678 4.320 -0.011 0.000 0.193 222 K C 0.500 177.074 176.600 -0.045 0.000 1.028 222 K CA -0.020 56.178 56.287 -0.149 0.000 1.047 222 K CB -0.277 32.151 32.500 -0.121 0.000 0.821 222 K HN 0.462 nan 8.250 nan 0.000 0.513 223 L N 1.059 122.284 121.223 0.004 0.000 2.418 223 L HA 0.149 4.483 4.340 -0.011 0.000 0.265 223 L C 0.969 177.901 176.870 0.103 0.000 1.143 223 L CA -0.441 54.438 54.840 0.066 0.000 0.809 223 L CB 0.991 43.113 42.059 0.105 0.000 1.124 223 L HN -0.066 nan 8.230 nan 0.000 0.456 224 S N 0.124 115.879 115.700 0.091 0.000 2.585 224 S HA 0.040 4.504 4.470 -0.011 0.000 0.273 224 S C 1.194 175.868 174.600 0.122 0.000 1.339 224 S CA -0.426 57.833 58.200 0.098 0.000 1.028 224 S CB 1.120 64.361 63.200 0.069 0.000 0.906 224 S HN 0.679 nan 8.310 nan 0.000 0.528 225 T N 2.929 117.557 114.554 0.124 0.000 2.833 225 T HA -0.065 4.278 4.350 -0.011 0.000 0.269 225 T C 0.431 175.194 174.700 0.106 0.000 1.054 225 T CA 0.968 63.142 62.100 0.123 0.000 1.135 225 T CB -0.297 68.635 68.868 0.108 0.000 0.869 225 T HN 0.439 nan 8.240 nan 0.000 0.466 226 L N 2.388 123.664 121.223 0.087 0.000 2.276 226 L HA 0.475 4.809 4.340 -0.011 0.000 0.286 226 L C -0.697 176.206 176.870 0.055 0.000 1.024 226 L CA -0.641 54.242 54.840 0.072 0.000 0.826 226 L CB 0.969 43.067 42.059 0.065 0.000 1.211 226 L HN -0.179 nan 8.230 nan 0.000 0.422 227 V N 5.133 125.075 119.914 0.046 0.000 2.488 227 V HA 0.271 4.384 4.120 -0.011 0.000 0.277 227 V C 0.156 176.238 176.094 -0.020 0.000 1.046 227 V CA -0.378 61.934 62.300 0.020 0.000 0.986 227 V CB 0.920 32.752 31.823 0.014 0.000 0.989 227 V HN 0.730 nan 8.190 nan 0.000 0.475 228 E N 2.976 123.164 120.200 -0.020 0.000 2.145 228 E HA 0.517 4.860 4.350 -0.011 0.000 0.270 228 E C -0.808 175.762 176.600 -0.051 0.000 0.906 228 E CA -0.439 55.942 56.400 -0.033 0.000 0.761 228 E CB 1.832 31.525 29.700 -0.012 0.000 1.116 228 E HN 0.654 nan 8.360 nan 0.000 0.408 229 T N 2.001 116.509 114.554 -0.076 0.000 2.848 229 T HA 0.354 4.697 4.350 -0.011 0.000 0.285 229 T C -0.411 174.258 174.700 -0.052 0.000 0.995 229 T CA -0.649 61.401 62.100 -0.084 0.000 0.970 229 T CB 1.642 70.407 68.868 -0.171 0.000 0.976 229 T HN 0.217 nan 8.240 nan 0.000 0.441 230 T N 3.721 118.258 114.554 -0.028 0.000 2.771 230 T HA 0.510 4.854 4.350 -0.011 0.000 0.281 230 T C -0.713 173.985 174.700 -0.003 0.000 0.982 230 T CA -0.614 61.477 62.100 -0.015 0.000 0.978 230 T CB 0.785 69.650 68.868 -0.005 0.000 0.930 230 T HN 0.157 nan 8.240 nan 0.000 0.447 231 L N 4.104 125.324 121.223 -0.005 0.000 2.272 231 L HA 0.440 4.774 4.340 -0.011 0.000 0.289 231 L C 0.414 177.287 176.870 0.004 0.000 1.032 231 L CA -0.353 54.489 54.840 0.003 0.000 0.810 231 L CB 0.805 42.859 42.059 -0.008 0.000 1.205 231 L HN 0.524 nan 8.230 nan 0.000 0.422 232 K N 2.296 122.703 120.400 0.011 0.000 2.149 232 K HA 0.076 4.389 4.320 -0.011 0.000 0.245 232 K C 0.940 177.540 176.600 0.000 0.000 1.024 232 K CA -0.292 56.000 56.287 0.007 0.000 0.899 232 K CB 0.683 33.190 32.500 0.012 0.000 1.038 232 K HN 0.550 nan 8.250 nan 0.000 0.496 233 E N 0.380 120.579 120.200 -0.000 0.000 2.160 233 E HA -0.162 4.182 4.350 -0.011 0.000 0.195 233 E C 1.121 177.716 176.600 -0.008 0.000 0.991 233 E CA 1.667 58.065 56.400 -0.003 0.000 0.810 233 E CB 0.140 29.840 29.700 -0.001 0.000 0.742 233 E HN 0.670 nan 8.360 nan 0.000 0.466 234 T N -2.149 112.399 114.554 -0.010 0.000 3.086 234 T HA 0.168 4.512 4.350 -0.011 0.000 0.250 234 T C 0.439 175.122 174.700 -0.029 0.000 1.074 234 T CA -0.215 61.874 62.100 -0.018 0.000 0.988 234 T CB 0.200 69.058 68.868 -0.017 0.000 0.988 234 T HN -0.030 nan 8.240 nan 0.000 0.530 235 E N 1.534 121.719 120.200 -0.025 0.000 2.250 235 E HA 0.541 4.884 4.350 -0.011 0.000 0.269 235 E C -0.286 176.281 176.600 -0.054 0.000 1.018 235 E CA -0.917 55.464 56.400 -0.033 0.000 0.873 235 E CB 1.268 30.966 29.700 -0.003 0.000 1.134 235 E HN 0.526 nan 8.360 nan 0.000 0.403 236 K N 1.061 121.409 120.400 -0.087 0.000 2.433 236 K HA 0.756 5.069 4.320 -0.011 0.000 0.252 236 K C -1.167 175.353 176.600 -0.134 0.000 1.015 236 K CA -0.852 55.356 56.287 -0.131 0.000 0.860 236 K CB 1.869 34.232 32.500 -0.229 0.000 1.359 236 K HN 0.493 nan 8.250 nan 0.000 0.452 237 I N 0.105 120.582 120.570 -0.155 0.000 2.913 237 I HA 0.313 4.477 4.170 -0.011 0.000 0.302 237 I C -1.569 174.436 176.117 -0.186 0.000 1.246 237 I CA -0.405 60.805 61.300 -0.150 0.000 1.010 237 I CB 2.905 40.871 38.000 -0.058 0.000 1.259 237 I HN 0.803 nan 8.210 nan 0.000 0.434 238 T N 5.224 119.612 114.554 -0.278 0.000 2.797 238 T HA 0.542 4.885 4.350 -0.011 0.000 0.279 238 T C -0.890 173.695 174.700 -0.192 0.000 0.991 238 T CA -0.400 61.558 62.100 -0.238 0.000 0.979 238 T CB 1.515 70.001 68.868 -0.637 0.000 0.943 238 T HN 0.251 nan 8.240 nan 0.000 0.444 239 V N 2.967 122.847 119.914 -0.057 0.000 2.384 239 V HA 0.405 4.519 4.120 -0.011 0.000 0.287 239 V C -0.013 176.065 176.094 -0.026 0.000 1.020 239 V CA -0.854 61.414 62.300 -0.054 0.000 0.850 239 V CB 1.003 32.830 31.823 0.007 0.000 0.987 239 V HN 1.022 nan 8.190 nan 0.000 0.436 240 C N 3.867 123.063 119.300 -0.174 0.000 2.411 240 C HA 0.860 5.313 4.460 -0.011 0.000 0.330 240 C C 1.250 176.241 174.990 0.003 0.000 1.224 240 C CA -0.342 58.605 59.018 -0.117 0.000 1.770 240 C CB 1.042 28.486 27.740 -0.493 0.000 2.297 240 C HN 1.059 nan 8.230 nan 0.000 0.507 241 G N 1.102 109.949 108.800 0.078 0.000 2.574 241 G HA2 0.417 4.371 3.960 -0.011 0.000 0.248 241 G HA3 0.417 4.371 3.960 -0.011 0.000 0.248 241 G C -0.780 174.119 174.900 -0.001 0.000 1.422 241 G CA -0.271 44.867 45.100 0.062 0.000 1.051 241 G HN 0.748 nan 8.290 nan 0.000 0.560 242 D N -0.487 119.827 120.400 -0.144 0.000 2.478 242 D HA 0.257 4.890 4.640 -0.011 0.000 0.234 242 D C 1.346 177.476 176.300 -0.283 0.000 1.154 242 D CA 0.926 54.760 54.000 -0.277 0.000 0.874 242 D CB 1.097 41.710 40.800 -0.311 0.000 1.198 242 D HN 0.400 nan 8.370 nan 0.000 0.455 243 T N -3.023 111.426 114.554 -0.175 0.000 2.964 243 T HA -0.016 4.328 4.350 -0.011 0.000 0.250 243 T C 0.453 175.191 174.700 0.063 0.000 0.982 243 T CA -0.248 61.853 62.100 0.002 0.000 0.959 243 T CB -0.045 68.905 68.868 0.136 0.000 1.141 243 T HN 0.481 nan 8.240 nan 0.000 0.494 244 H N 1.923 121.000 119.070 0.012 0.000 2.626 244 H HA -0.161 4.390 4.556 -0.009 0.000 0.317 244 H C 1.554 176.926 175.328 0.074 0.000 1.140 244 H CA 1.056 57.117 56.048 0.023 0.000 1.134 244 H CB -1.870 27.961 29.762 0.115 0.000 1.486 244 H HN 0.970 nan 8.280 nan 0.000 0.417 245 G N 0.550 109.445 108.800 0.159 0.000 2.166 245 G HA2 -0.363 3.591 3.960 -0.011 0.000 0.260 245 G HA3 -0.363 3.591 3.960 -0.011 0.000 0.260 245 G C 0.450 175.539 174.900 0.315 0.000 0.986 245 G CA 0.593 45.814 45.100 0.202 0.000 0.683 245 G HN 0.606 nan 8.290 nan 0.000 0.527 246 Q N -0.476 119.493 119.800 0.282 0.000 3.027 246 Q HA 0.422 4.756 4.340 -0.011 0.000 0.260 246 Q C 1.234 177.392 176.000 0.263 0.000 1.379 246 Q CA -0.728 55.266 55.803 0.319 0.000 1.038 246 Q CB -0.095 28.801 28.738 0.263 0.000 1.578 246 Q HN 0.479 nan 8.270 nan 0.000 0.571 247 F N 0.545 120.571 119.950 0.127 0.000 2.161 247 F HA -0.266 4.253 4.527 -0.014 0.000 0.300 247 F C 0.910 176.563 175.800 -0.245 0.000 1.089 247 F CA 1.653 59.580 58.000 -0.122 0.000 1.282 247 F CB 0.129 38.958 39.000 -0.285 0.000 1.010 247 F HN 0.397 nan 8.300 nan 0.000 0.485 248 Y N 0.371 120.565 120.300 -0.178 0.000 2.373 248 Y HA -0.157 4.388 4.550 -0.008 0.000 0.293 248 Y C 2.326 178.145 175.900 -0.136 0.000 1.129 248 Y CA 1.307 59.279 58.100 -0.213 0.000 1.226 248 Y CB -0.724 37.694 38.460 -0.070 0.000 1.000 248 Y HN 0.078 nan 8.280 nan 0.000 0.549 249 D N -0.204 120.254 120.400 0.098 0.000 2.149 249 D HA -0.127 4.506 4.640 -0.011 0.000 0.201 249 D C 2.167 178.439 176.300 -0.048 0.000 0.972 249 D CA 0.742 54.818 54.000 0.125 0.000 0.835 249 D CB -0.355 40.608 40.800 0.272 0.000 0.966 249 D HN 0.273 nan 8.370 nan 0.000 0.476 250 L N 1.048 122.157 121.223 -0.189 0.000 2.012 250 L HA -0.137 4.196 4.340 -0.011 0.000 0.210 250 L C 2.213 178.701 176.870 -0.638 0.000 1.073 250 L CA 1.406 55.999 54.840 -0.411 0.000 0.748 250 L CB -0.595 41.226 42.059 -0.396 0.000 0.891 250 L HN -0.022 nan 8.230 nan 0.000 0.431 251 L N -0.388 120.482 121.223 -0.588 0.000 2.079 251 L HA -0.243 4.091 4.340 -0.011 0.000 0.210 251 L C 2.389 179.139 176.870 -0.199 0.000 1.081 251 L CA 1.625 56.241 54.840 -0.372 0.000 0.752 251 L CB -0.851 40.969 42.059 -0.398 0.000 0.896 251 L HN 0.443 nan 8.230 nan 0.000 0.433 252 N N 0.787 119.383 118.700 -0.172 0.000 2.120 252 N HA -0.182 4.551 4.740 -0.011 0.000 0.188 252 N C 1.774 177.163 175.510 -0.202 0.000 1.024 252 N CA 1.305 54.295 53.050 -0.100 0.000 0.852 252 N CB -0.131 38.353 38.487 -0.004 0.000 1.003 252 N HN 0.227 nan 8.380 nan 0.000 0.424 253 I N -0.433 119.913 120.570 -0.373 0.000 2.151 253 I HA -0.301 3.863 4.170 -0.011 0.000 0.243 253 I C 1.432 177.442 176.117 -0.178 0.000 1.080 253 I CA 1.053 62.086 61.300 -0.446 0.000 1.339 253 I CB -0.427 37.286 38.000 -0.478 0.000 1.039 253 I HN 0.089 nan 8.210 nan 0.000 0.409 254 F N 1.100 120.974 119.950 -0.127 0.000 2.293 254 F HA -0.139 4.385 4.527 -0.005 0.000 0.300 254 F C 2.479 178.241 175.800 -0.064 0.000 1.086 254 F CA 0.991 58.934 58.000 -0.095 0.000 1.375 254 F CB -0.994 37.934 39.000 -0.121 0.000 1.045 254 F HN 0.148 nan 8.300 nan 0.000 0.516 255 E N 0.099 120.362 120.200 0.106 0.000 2.072 255 E HA -0.119 4.225 4.350 -0.011 0.000 0.190 255 E C 2.296 178.924 176.600 0.046 0.000 0.982 255 E CA 0.802 57.241 56.400 0.065 0.000 0.803 255 E CB -0.265 29.461 29.700 0.044 0.000 0.755 255 E HN 0.338 nan 8.360 nan 0.000 0.453 256 L N 0.492 121.727 121.223 0.020 0.000 2.109 256 L HA -0.105 4.228 4.340 -0.011 0.000 0.207 256 L C 2.009 178.904 176.870 0.042 0.000 1.086 256 L CA 0.895 55.760 54.840 0.041 0.000 0.760 256 L CB -0.067 42.025 42.059 0.056 0.000 0.910 256 L HN 0.105 nan 8.230 nan 0.000 0.437 257 N N -0.643 118.057 118.700 -0.001 0.000 2.184 257 N HA 0.189 4.922 4.740 -0.011 0.000 0.206 257 N C 0.134 175.660 175.510 0.027 0.000 1.151 257 N CA 0.688 53.714 53.050 -0.040 0.000 0.878 257 N CB 0.955 39.248 38.487 -0.324 0.000 1.014 257 N HN 0.240 nan 8.380 nan 0.000 0.512 258 G N 0.408 109.249 108.800 0.070 0.000 2.719 258 G HA2 -0.166 3.787 3.960 -0.011 0.000 0.686 258 G HA3 -0.166 3.787 3.960 -0.011 0.000 0.686 258 G C -0.750 174.179 174.900 0.048 0.000 1.201 258 G CA -0.539 44.587 45.100 0.044 0.000 0.768 258 G HN 0.194 nan 8.290 nan 0.000 0.629 259 L N 2.157 123.322 121.223 -0.097 0.000 2.483 259 L HA 0.234 4.567 4.340 -0.011 0.000 0.275 259 L C -1.343 175.315 176.870 -0.352 0.000 1.220 259 L CA -1.274 53.336 54.840 -0.384 0.000 0.833 259 L CB 0.309 42.194 42.059 -0.290 0.000 1.102 259 L HN 0.392 nan 8.230 nan 0.000 0.490 260 P HA 0.051 nan 4.420 nan 0.000 0.268 260 P C -0.741 176.206 177.300 -0.588 0.000 1.208 260 P CA 0.038 62.895 63.100 -0.405 0.000 0.777 260 P CB 0.909 32.164 31.700 -0.742 0.000 0.875 261 S N -0.374 114.928 115.700 -0.663 0.000 2.656 261 S HA 0.209 4.673 4.470 -0.011 0.000 0.265 261 S C 0.567 174.731 174.600 -0.726 0.000 1.132 261 S CA -0.772 56.782 58.200 -1.078 0.000 0.819 261 S CB 0.518 63.405 63.200 -0.522 0.000 1.119 261 S HN 0.344 nan 8.310 nan 0.000 0.476 262 E N 0.636 120.459 120.200 -0.628 0.000 2.338 262 E HA -0.035 4.309 4.350 -0.011 0.000 0.197 262 E C 1.097 177.335 176.600 -0.604 0.000 1.007 262 E CA 1.501 57.449 56.400 -0.753 0.000 0.849 262 E CB -0.252 29.152 29.700 -0.494 0.000 0.774 262 E HN 0.783 nan 8.360 nan 0.000 0.506 263 T N -2.736 111.605 114.554 -0.354 0.000 3.044 263 T HA 0.100 4.443 4.350 -0.011 0.000 0.260 263 T C 0.460 175.042 174.700 -0.196 0.000 1.019 263 T CA -0.413 61.549 62.100 -0.230 0.000 0.921 263 T CB 0.019 68.788 68.868 -0.166 0.000 1.053 263 T HN -0.064 nan 8.240 nan 0.000 0.533 264 N N 2.159 120.732 118.700 -0.212 0.000 2.733 264 N HA 0.269 5.003 4.740 -0.011 0.000 0.271 264 N C -3.208 172.237 175.510 -0.107 0.000 1.720 264 N CA -1.396 51.544 53.050 -0.182 0.000 0.803 264 N CB 1.566 39.961 38.487 -0.152 0.000 1.208 264 N HN 0.147 nan 8.380 nan 0.000 0.498 265 P HA 0.204 nan 4.420 nan 0.000 0.274 265 P C -1.314 175.986 177.300 -0.000 0.000 1.231 265 P CA 0.236 63.400 63.100 0.106 0.000 0.790 265 P CB 0.730 32.550 31.700 0.201 0.000 0.951 266 Y N 0.190 120.516 120.300 0.044 0.000 2.499 266 Y HA 0.556 5.097 4.550 -0.015 0.000 0.347 266 Y C 0.229 176.054 175.900 -0.125 0.000 0.987 266 Y CA -0.655 57.388 58.100 -0.095 0.000 1.044 266 Y CB 1.871 40.279 38.460 -0.085 0.000 1.245 266 Y HN 0.124 nan 8.280 nan 0.000 0.461 267 I N 3.220 123.788 120.570 -0.003 0.000 2.418 267 I HA 0.312 4.476 4.170 -0.011 0.000 0.287 267 I C -1.417 174.639 176.117 -0.101 0.000 1.008 267 I CA -0.565 60.754 61.300 0.031 0.000 1.104 267 I CB 1.272 39.296 38.000 0.039 0.000 1.264 267 I HN 0.374 nan 8.210 nan 0.000 0.438 268 F N 4.291 124.273 119.950 0.053 0.000 2.404 268 F HA 0.292 4.809 4.527 -0.015 0.000 0.354 268 F C 0.844 176.816 175.800 0.287 0.000 1.122 268 F CA -0.545 57.570 58.000 0.192 0.000 1.080 268 F CB 0.920 40.056 39.000 0.228 0.000 1.131 268 F HN 0.391 nan 8.300 nan 0.000 0.471 269 N N 3.032 121.907 118.700 0.291 0.000 3.209 269 N HA 0.368 5.101 4.740 -0.011 0.000 0.309 269 N C 0.197 175.773 175.510 0.111 0.000 1.384 269 N CA 0.613 53.776 53.050 0.188 0.000 1.173 269 N CB -0.259 38.303 38.487 0.125 0.000 1.460 269 N HN 0.875 nan 8.380 nan 0.000 0.534 270 G N 0.952 109.648 108.800 -0.174 0.000 2.796 270 G HA2 -0.198 3.755 3.960 -0.011 0.000 0.571 270 G HA3 -0.198 3.755 3.960 -0.011 0.000 0.571 270 G C -0.707 173.501 174.900 -1.154 0.000 1.370 270 G CA -0.361 44.190 45.100 -0.915 0.000 0.856 270 G HN 0.452 nan 8.290 nan 0.000 0.538 271 D N -1.415 118.211 120.400 -1.290 0.000 2.705 271 D HA -0.157 4.477 4.640 -0.011 0.000 0.240 271 D C 1.003 176.732 176.300 -0.952 0.000 1.137 271 D CA 1.670 55.074 54.000 -0.994 0.000 0.677 271 D CB -1.257 39.105 40.800 -0.731 0.000 1.049 271 D HN 0.643 nan 8.370 nan 0.000 0.427 272 F N -1.101 118.588 119.950 -0.434 0.000 2.512 272 F HA 0.087 4.611 4.527 -0.005 0.000 0.296 272 F C 1.775 177.377 175.800 -0.329 0.000 1.110 272 F CA 0.236 58.029 58.000 -0.344 0.000 1.446 272 F CB -0.252 38.550 39.000 -0.329 0.000 1.092 272 F HN 0.150 nan 8.300 nan 0.000 0.554 273 V N -3.824 115.935 119.914 -0.259 0.000 3.181 273 V HA 0.637 4.750 4.120 -0.011 0.000 0.314 273 V C -0.745 175.338 176.094 -0.018 0.000 1.173 273 V CA -1.322 60.847 62.300 -0.218 0.000 1.052 273 V CB 1.563 32.976 31.823 -0.683 0.000 1.123 273 V HN 0.080 nan 8.190 nan 0.000 0.454 274 D N 0.074 120.550 120.400 0.127 0.000 10.806 274 D HA -0.090 4.544 4.640 -0.011 0.000 0.351 274 D C 0.839 177.223 176.300 0.140 0.000 3.130 274 D CA 0.855 54.980 54.000 0.209 0.000 2.646 274 D CB -0.146 40.800 40.800 0.243 0.000 1.204 274 D HN 1.029 nan 8.370 nan 0.000 0.941 275 R N -1.661 118.897 120.500 0.097 0.000 1.238 275 R HA -0.186 4.147 4.340 -0.011 0.000 0.031 275 R C 1.086 177.371 176.300 -0.025 0.000 0.958 275 R CA 2.180 58.264 56.100 -0.026 0.000 1.983 275 R CB -2.007 28.158 30.300 -0.225 0.000 0.178 275 R HN 0.732 nan 8.270 nan 0.000 0.730 276 G N 0.143 108.964 108.800 0.035 0.000 2.503 276 G HA2 0.352 4.306 3.960 -0.011 0.000 0.257 276 G HA3 0.352 4.306 3.960 -0.011 0.000 0.257 276 G C 0.388 175.293 174.900 0.008 0.000 1.214 276 G CA 0.267 45.385 45.100 0.030 0.000 0.839 276 G HN 0.250 nan 8.290 nan 0.000 0.559 277 S N 0.128 115.716 115.700 -0.186 0.000 2.582 277 S HA 0.200 4.664 4.470 -0.011 0.000 0.234 277 S C -0.215 174.066 174.600 -0.531 0.000 0.961 277 S CA -0.203 57.832 58.200 -0.276 0.000 0.953 277 S CB -0.127 62.828 63.200 -0.408 0.000 0.800 277 S HN 0.494 nan 8.310 nan 0.000 0.471 278 F N 0.375 120.393 119.950 0.114 0.000 2.818 278 F HA 0.384 4.904 4.527 -0.012 0.000 0.369 278 F C 1.483 177.292 175.800 0.015 0.000 1.327 278 F CA -0.488 57.542 58.000 0.049 0.000 1.211 278 F CB -0.106 38.970 39.000 0.126 0.000 1.036 278 F HN -0.047 nan 8.300 nan 0.000 0.510 279 S N -0.075 115.709 115.700 0.140 0.000 2.382 279 S HA -0.123 4.340 4.470 -0.011 0.000 0.228 279 S C 2.272 176.942 174.600 0.117 0.000 1.027 279 S CA 1.180 59.460 58.200 0.132 0.000 0.991 279 S CB -0.096 63.238 63.200 0.224 0.000 0.823 279 S HN 0.316 nan 8.310 nan 0.000 0.469 280 V N 1.643 121.621 119.914 0.107 0.000 2.343 280 V HA -0.159 3.954 4.120 -0.011 0.000 0.247 280 V C 2.294 178.340 176.094 -0.079 0.000 1.051 280 V CA 1.742 64.100 62.300 0.096 0.000 1.036 280 V CB -0.687 31.158 31.823 0.037 0.000 0.654 280 V HN 0.371 nan 8.190 nan 0.000 0.451 281 E N -0.081 119.902 120.200 -0.363 0.000 2.072 281 E HA -0.141 4.202 4.350 -0.011 0.000 0.191 281 E C 2.149 178.622 176.600 -0.212 0.000 0.985 281 E CA 1.129 57.019 56.400 -0.849 0.000 0.801 281 E CB -0.503 28.329 29.700 -1.447 0.000 0.750 281 E HN 0.391 nan 8.360 nan 0.000 0.452 282 V N 0.680 120.614 119.914 0.034 0.000 2.295 282 V HA -0.221 3.892 4.120 -0.011 0.000 0.246 282 V C 2.162 178.260 176.094 0.007 0.000 1.049 282 V CA 1.552 63.944 62.300 0.154 0.000 1.024 282 V CB -0.327 31.566 31.823 0.117 0.000 0.648 282 V HN 0.235 nan 8.190 nan 0.000 0.447 283 I N -0.726 119.799 120.570 -0.074 0.000 2.353 283 I HA -0.138 4.026 4.170 -0.011 0.000 0.248 283 I C 2.006 178.006 176.117 -0.195 0.000 1.119 283 I CA 1.542 62.677 61.300 -0.275 0.000 1.417 283 I CB -0.199 37.625 38.000 -0.294 0.000 1.078 283 I HN 0.160 nan 8.210 nan 0.000 0.421 284 L N -0.687 120.618 121.223 0.137 0.000 2.156 284 L HA -0.149 4.185 4.340 -0.011 0.000 0.208 284 L C 2.307 179.334 176.870 0.263 0.000 1.095 284 L CA 1.335 56.362 54.840 0.312 0.000 0.770 284 L CB -0.898 41.446 42.059 0.475 0.000 0.914 284 L HN 0.182 nan 8.230 nan 0.000 0.439 285 T N 0.335 115.049 114.554 0.267 0.000 2.708 285 T HA -0.142 4.202 4.350 -0.011 0.000 0.266 285 T C 1.970 176.766 174.700 0.160 0.000 1.037 285 T CA 1.180 63.417 62.100 0.228 0.000 1.146 285 T CB -0.214 68.918 68.868 0.440 0.000 0.865 285 T HN 0.182 nan 8.240 nan 0.000 0.435 286 L N -0.187 121.099 121.223 0.104 0.000 2.046 286 L HA -0.062 4.272 4.340 -0.011 0.000 0.208 286 L C 2.446 179.469 176.870 0.255 0.000 1.077 286 L CA 1.222 56.137 54.840 0.125 0.000 0.747 286 L CB -0.627 41.298 42.059 -0.222 0.000 0.896 286 L HN 0.186 nan 8.230 nan 0.000 0.432 287 F N 0.606 120.609 119.950 0.088 0.000 2.134 287 F HA -0.083 4.439 4.527 -0.008 0.000 0.299 287 F C 2.517 178.316 175.800 -0.003 0.000 1.097 287 F CA 1.002 59.047 58.000 0.075 0.000 1.264 287 F CB -1.611 37.449 39.000 0.100 0.000 1.001 287 F HN 0.019 nan 8.300 nan 0.000 0.479 288 G N -0.860 108.027 108.800 0.145 0.000 2.418 288 G HA2 -0.265 3.689 3.960 -0.011 0.000 0.217 288 G HA3 -0.265 3.689 3.960 -0.011 0.000 0.217 288 G C 1.608 176.369 174.900 -0.231 0.000 1.158 288 G CA 0.498 45.559 45.100 -0.064 0.000 0.771 288 G HN 0.242 nan 8.290 nan 0.000 0.545 289 F N 0.828 120.623 119.950 -0.258 0.000 2.293 289 F HA 0.134 4.646 4.527 -0.024 0.000 0.300 289 F C 2.523 178.076 175.800 -0.411 0.000 1.086 289 F CA 0.919 58.575 58.000 -0.572 0.000 1.375 289 F CB -0.003 38.205 39.000 -1.321 0.000 1.045 289 F HN -0.008 nan 8.300 nan 0.000 0.516 290 K N 0.878 121.321 120.400 0.073 0.000 2.057 290 K HA -0.087 4.226 4.320 -0.011 0.000 0.206 290 K C 2.063 178.720 176.600 0.095 0.000 1.050 290 K CA 1.231 57.686 56.287 0.280 0.000 0.935 290 K CB -0.708 32.002 32.500 0.350 0.000 0.715 290 K HN 0.282 nan 8.250 nan 0.000 0.439 291 L N 0.359 121.579 121.223 -0.004 0.000 2.093 291 L HA -0.175 4.159 4.340 -0.011 0.000 0.208 291 L C 2.404 179.192 176.870 -0.137 0.000 1.085 291 L CA 0.489 55.279 54.840 -0.083 0.000 0.755 291 L CB -0.361 41.620 42.059 -0.130 0.000 0.904 291 L HN 0.114 nan 8.230 nan 0.000 0.435 292 L N -1.081 120.012 121.223 -0.217 0.000 2.131 292 L HA -0.099 4.234 4.340 -0.011 0.000 0.206 292 L C 0.249 176.811 176.870 -0.513 0.000 1.087 292 L CA 1.659 56.233 54.840 -0.443 0.000 0.767 292 L CB -0.092 41.576 42.059 -0.652 0.000 0.917 292 L HN 0.109 nan 8.230 nan 0.000 0.441 293 Y N -0.141 120.203 120.300 0.074 0.000 2.562 293 Y HA 0.387 4.934 4.550 -0.006 0.000 0.363 293 Y C -1.745 174.236 175.900 0.134 0.000 0.991 293 Y CA -2.684 55.495 58.100 0.131 0.000 1.121 293 Y CB -0.125 38.437 38.460 0.169 0.000 1.159 293 Y HN 0.100 nan 8.280 nan 0.000 0.651 294 P HA -0.101 nan 4.420 nan 0.000 0.222 294 P C 0.356 177.680 177.300 0.041 0.000 1.147 294 P CA 1.446 64.606 63.100 0.100 0.000 0.790 294 P CB 0.594 32.322 31.700 0.048 0.000 0.780 295 D N -1.867 118.553 120.400 0.033 0.000 2.349 295 D HA 0.014 4.647 4.640 -0.011 0.000 0.214 295 D C 0.752 176.797 176.300 -0.425 0.000 1.063 295 D CA 0.582 54.498 54.000 -0.141 0.000 0.847 295 D CB -0.205 40.480 40.800 -0.192 0.000 0.933 295 D HN 0.398 nan 8.370 nan 0.000 0.513 296 H N -1.715 117.355 119.070 0.000 0.000 3.398 296 H HA 0.258 4.796 4.556 -0.029 0.000 0.260 296 H C -0.905 174.414 175.328 -0.015 0.000 1.189 296 H CA -0.256 55.804 56.048 0.019 0.000 1.145 296 H CB 0.809 30.614 29.762 0.072 0.000 1.599 296 H HN -0.103 nan 8.280 nan 0.000 0.615 297 F N 1.511 121.285 119.950 -0.293 0.000 2.579 297 F HA 0.386 4.902 4.527 -0.018 0.000 0.325 297 F C -1.172 174.490 175.800 -0.230 0.000 1.162 297 F CA -0.663 57.290 58.000 -0.079 0.000 0.946 297 F CB 0.848 39.949 39.000 0.167 0.000 1.211 297 F HN 0.046 nan 8.300 nan 0.000 0.447 298 H N 5.578 124.609 119.070 -0.065 0.000 2.538 298 H HA 0.691 5.246 4.556 -0.002 0.000 0.353 298 H C -1.095 174.266 175.328 0.054 0.000 1.109 298 H CA -0.787 55.293 56.048 0.053 0.000 1.192 298 H CB 2.034 31.827 29.762 0.052 0.000 1.555 298 H HN 0.478 nan 8.280 nan 0.000 0.518 299 L N 4.177 125.568 121.223 0.281 0.000 2.356 299 L HA 0.457 4.790 4.340 -0.011 0.000 0.277 299 L C -0.929 176.163 176.870 0.369 0.000 0.996 299 L CA -0.566 54.468 54.840 0.323 0.000 0.822 299 L CB 1.549 43.755 42.059 0.245 0.000 1.256 299 L HN 0.358 nan 8.230 nan 0.000 0.413 300 L N 2.598 124.062 121.223 0.402 0.000 2.334 300 L HA 0.578 4.912 4.340 -0.011 0.000 0.273 300 L C 0.164 177.158 176.870 0.206 0.000 1.013 300 L CA -0.767 54.230 54.840 0.262 0.000 0.816 300 L CB 2.047 44.208 42.059 0.170 0.000 1.278 300 L HN 0.571 nan 8.230 nan 0.000 0.431 301 R N 0.280 120.840 120.500 0.099 0.000 2.491 301 R HA 0.414 4.747 4.340 -0.011 0.000 0.283 301 R C -0.003 176.132 176.300 -0.276 0.000 1.072 301 R CA 0.081 56.147 56.100 -0.056 0.000 1.048 301 R CB 0.964 31.262 30.300 -0.003 0.000 0.983 301 R HN 0.854 nan 8.270 nan 0.000 0.450 302 G N 1.114 109.564 108.800 -0.583 0.000 2.667 302 G HA2 0.034 3.987 3.960 -0.011 0.000 0.310 302 G HA3 0.034 3.987 3.960 -0.011 0.000 0.310 302 G C 0.413 174.905 174.900 -0.680 0.000 1.259 302 G CA -0.674 43.834 45.100 -0.986 0.000 1.019 302 G HN 0.811 nan 8.290 nan 0.000 0.496 303 N N -0.926 117.313 118.700 -0.769 0.000 2.381 303 N HA -0.142 4.591 4.740 -0.011 0.000 0.182 303 N C 1.031 176.281 175.510 -0.433 0.000 1.025 303 N CA 1.056 53.700 53.050 -0.676 0.000 0.888 303 N CB -0.272 37.338 38.487 -1.462 0.000 0.965 303 N HN 0.603 nan 8.380 nan 0.000 0.438 304 H N 0.080 118.922 119.070 -0.380 0.000 2.548 304 H HA 0.140 4.689 4.556 -0.012 0.000 0.268 304 H C 0.069 175.275 175.328 -0.203 0.000 0.975 304 H CA 0.318 56.255 56.048 -0.184 0.000 1.195 304 H CB 0.462 30.146 29.762 -0.130 0.000 1.397 304 H HN 0.288 nan 8.280 nan 0.000 0.572 305 E N 1.469 121.497 120.200 -0.286 0.000 2.392 305 E HA 0.056 4.400 4.350 -0.011 0.000 0.307 305 E C -0.068 176.554 176.600 0.037 0.000 1.505 305 E CA -0.193 55.952 56.400 -0.426 0.000 1.716 305 E CB 0.075 29.326 29.700 -0.749 0.000 1.450 305 E HN 0.357 nan 8.360 nan 0.000 0.484 306 T N -3.684 110.993 114.554 0.204 0.000 2.868 306 T HA 0.278 4.622 4.350 -0.011 0.000 0.306 306 T C 0.264 175.178 174.700 0.357 0.000 1.224 306 T CA -0.933 61.328 62.100 0.268 0.000 1.012 306 T CB 1.661 70.646 68.868 0.194 0.000 1.221 306 T HN -0.234 nan 8.240 nan 0.000 0.499 307 D N 1.070 121.667 120.400 0.329 0.000 2.123 307 D HA -0.077 4.556 4.640 -0.011 0.000 0.200 307 D C 2.038 178.526 176.300 0.312 0.000 0.976 307 D CA 1.514 55.742 54.000 0.380 0.000 0.831 307 D CB -0.199 40.780 40.800 0.298 0.000 0.974 307 D HN 0.747 nan 8.370 nan 0.000 0.469 308 N N 0.639 119.484 118.700 0.241 0.000 2.223 308 N HA -0.152 4.581 4.740 -0.011 0.000 0.185 308 N C 1.525 177.174 175.510 0.231 0.000 1.016 308 N CA 0.999 54.168 53.050 0.199 0.000 0.863 308 N CB -0.484 38.099 38.487 0.160 0.000 0.983 308 N HN 0.134 nan 8.380 nan 0.000 0.429 309 M N 0.887 120.659 119.600 0.287 0.000 2.193 309 M HA 0.041 4.515 4.480 -0.011 0.000 0.265 309 M C 1.470 178.035 176.300 0.440 0.000 1.071 309 M CA 0.949 56.474 55.300 0.375 0.000 1.140 309 M CB -1.297 31.412 32.600 0.182 0.000 1.369 309 M HN 0.295 nan 8.290 nan 0.000 0.423 310 N N 0.091 119.044 118.700 0.422 0.000 2.223 310 N HA -0.176 4.558 4.740 -0.011 0.000 0.185 310 N C 1.705 177.347 175.510 0.219 0.000 1.016 310 N CA 0.784 54.103 53.050 0.448 0.000 0.863 310 N CB -0.093 38.794 38.487 0.667 0.000 0.983 310 N HN 0.487 nan 8.380 nan 0.000 0.429 311 Q N 0.318 120.207 119.800 0.147 0.000 2.181 311 Q HA -0.087 4.247 4.340 -0.011 0.000 0.205 311 Q C 1.694 177.678 176.000 -0.026 0.000 0.980 311 Q CA 1.010 56.820 55.803 0.012 0.000 0.862 311 Q CB 0.118 28.880 28.738 0.041 0.000 0.905 311 Q HN 0.521 nan 8.270 nan 0.000 0.429 312 I N -2.115 118.431 120.570 -0.040 0.000 3.172 312 I HA -0.091 4.072 4.170 -0.011 0.000 0.278 312 I C 0.692 176.634 176.117 -0.291 0.000 1.174 312 I CA 0.435 61.575 61.300 -0.267 0.000 1.445 312 I CB 0.374 38.031 38.000 -0.572 0.000 1.175 312 I HN 0.091 nan 8.210 nan 0.000 0.447 313 Y N 0.634 121.037 120.300 0.173 0.000 2.524 313 Y HA 0.393 4.936 4.550 -0.011 0.000 0.266 313 Y C 1.495 177.496 175.900 0.169 0.000 1.180 313 Y CA 0.249 58.462 58.100 0.190 0.000 1.244 313 Y CB 0.709 39.357 38.460 0.313 0.000 1.125 313 Y HN 0.221 nan 8.280 nan 0.000 0.524 314 G N -0.880 108.066 108.800 0.244 0.000 2.541 314 G HA2 -0.318 3.635 3.960 -0.011 0.000 0.201 314 G HA3 -0.318 3.635 3.960 -0.011 0.000 0.201 314 G C 1.001 176.022 174.900 0.202 0.000 1.026 314 G CA 0.157 45.384 45.100 0.212 0.000 0.687 314 G HN 0.232 nan 8.290 nan 0.000 0.492 315 F N 2.139 122.148 119.950 0.098 0.000 2.134 315 F HA 0.166 4.686 4.527 -0.012 0.000 0.299 315 F C 2.314 178.091 175.800 -0.039 0.000 1.097 315 F CA 2.422 60.452 58.000 0.050 0.000 1.264 315 F CB -0.133 38.966 39.000 0.165 0.000 1.001 315 F HN 0.381 nan 8.300 nan 0.000 0.479 316 E N -0.369 119.700 120.200 -0.218 0.000 2.077 316 E HA -0.151 4.193 4.350 -0.011 0.000 0.193 316 E C 2.484 178.827 176.600 -0.428 0.000 0.989 316 E CA 1.169 57.159 56.400 -0.682 0.000 0.800 316 E CB -0.726 28.466 29.700 -0.846 0.000 0.746 316 E HN 0.489 nan 8.360 nan 0.000 0.452 317 G N 0.868 109.538 108.800 -0.216 0.000 2.418 317 G HA2 -0.329 3.625 3.960 -0.011 0.000 0.217 317 G HA3 -0.329 3.625 3.960 -0.011 0.000 0.217 317 G C 1.435 176.224 174.900 -0.185 0.000 1.158 317 G CA 0.909 45.943 45.100 -0.110 0.000 0.771 317 G HN 0.390 nan 8.290 nan 0.000 0.545 318 E N -0.125 119.870 120.200 -0.341 0.000 2.072 318 E HA -0.086 4.257 4.350 -0.011 0.000 0.191 318 E C 2.623 178.892 176.600 -0.551 0.000 0.985 318 E CA 0.955 56.882 56.400 -0.789 0.000 0.801 318 E CB -0.033 29.231 29.700 -0.727 0.000 0.750 318 E HN 0.266 nan 8.360 nan 0.000 0.452 319 V N 1.326 120.951 119.914 -0.483 0.000 2.358 319 V HA -0.225 3.888 4.120 -0.011 0.000 0.246 319 V C 2.208 178.246 176.094 -0.093 0.000 1.047 319 V CA 1.864 64.005 62.300 -0.264 0.000 1.035 319 V CB -0.380 31.259 31.823 -0.307 0.000 0.658 319 V HN 0.215 nan 8.190 nan 0.000 0.452 320 K N 0.365 120.682 120.400 -0.138 0.000 2.097 320 K HA -0.107 4.207 4.320 -0.011 0.000 0.206 320 K C 2.272 178.836 176.600 -0.059 0.000 1.049 320 K CA 1.433 57.685 56.287 -0.059 0.000 0.933 320 K CB -0.366 32.089 32.500 -0.075 0.000 0.717 320 K HN 0.481 nan 8.250 nan 0.000 0.442 321 A N 1.570 124.323 122.820 -0.112 0.000 1.930 321 A HA -0.146 4.167 4.320 -0.011 0.000 0.217 321 A C 1.781 179.289 177.584 -0.128 0.000 1.175 321 A CA 1.386 53.377 52.037 -0.076 0.000 0.627 321 A CB -0.089 18.910 19.000 -0.001 0.000 0.815 321 A HN 0.166 nan 8.150 nan 0.000 0.443 322 K N -2.773 117.486 120.400 -0.234 0.000 2.242 322 K HA 0.177 4.490 4.320 -0.011 0.000 0.200 322 K C 0.512 176.806 176.600 -0.510 0.000 1.050 322 K CA 0.655 56.708 56.287 -0.390 0.000 0.981 322 K CB 0.100 32.285 32.500 -0.525 0.000 0.795 322 K HN 0.551 nan 8.250 nan 0.000 0.477 323 Y N -0.039 120.249 120.300 -0.019 0.000 2.443 323 Y HA 0.181 4.726 4.550 -0.009 0.000 0.140 323 Y C 0.637 176.539 175.900 0.002 0.000 1.476 323 Y CA -0.463 57.642 58.100 0.008 0.000 1.595 323 Y CB 0.190 38.684 38.460 0.057 0.000 1.111 323 Y HN -0.151 nan 8.280 nan 0.000 0.340 324 T N -2.469 112.226 114.554 0.235 0.000 2.816 324 T HA 0.622 4.966 4.350 -0.011 0.000 0.299 324 T C 0.597 175.377 174.700 0.133 0.000 1.230 324 T CA -0.329 61.847 62.100 0.127 0.000 1.007 324 T CB 1.472 70.396 68.868 0.094 0.000 1.289 324 T HN 0.539 nan 8.240 nan 0.000 0.508 325 A N 0.177 123.058 122.820 0.101 0.000 1.986 325 A HA -0.149 4.164 4.320 -0.011 0.000 0.220 325 A C 2.287 179.969 177.584 0.162 0.000 1.171 325 A CA 2.326 54.443 52.037 0.134 0.000 0.640 325 A CB -1.154 17.901 19.000 0.092 0.000 0.811 325 A HN 0.962 nan 8.150 nan 0.000 0.451 326 Q N -1.518 118.345 119.800 0.105 0.000 2.119 326 Q HA -0.169 4.165 4.340 -0.011 0.000 0.201 326 Q C 1.981 178.024 176.000 0.071 0.000 0.972 326 Q CA 1.851 57.699 55.803 0.075 0.000 0.847 326 Q CB -0.226 28.535 28.738 0.039 0.000 0.903 326 Q HN 0.570 nan 8.270 nan 0.000 0.433 327 M N -0.479 119.174 119.600 0.088 0.000 2.117 327 M HA -0.168 4.306 4.480 -0.011 0.000 0.262 327 M C 1.743 178.143 176.300 0.166 0.000 1.065 327 M CA 1.527 56.865 55.300 0.063 0.000 1.114 327 M CB -0.486 32.145 32.600 0.052 0.000 1.361 327 M HN 0.437 nan 8.290 nan 0.000 0.408 328 Y N 0.995 121.379 120.300 0.141 0.000 2.181 328 Y HA -0.223 4.321 4.550 -0.009 0.000 0.288 328 Y C 1.936 177.920 175.900 0.140 0.000 1.146 328 Y CA 2.065 60.255 58.100 0.151 0.000 1.164 328 Y CB -0.349 38.122 38.460 0.017 0.000 0.982 328 Y HN 0.300 nan 8.280 nan 0.000 0.515 329 E N 0.251 120.399 120.200 -0.087 0.000 2.118 329 E HA -0.220 4.123 4.350 -0.011 0.000 0.195 329 E C 2.201 178.698 176.600 -0.172 0.000 0.992 329 E CA 1.283 57.589 56.400 -0.157 0.000 0.804 329 E CB -0.906 28.795 29.700 0.001 0.000 0.741 329 E HN 0.499 nan 8.360 nan 0.000 0.458 330 L N 0.120 121.268 121.223 -0.124 0.000 2.046 330 L HA -0.093 4.240 4.340 -0.011 0.000 0.208 330 L C 2.177 178.906 176.870 -0.236 0.000 1.077 330 L CA 1.418 56.159 54.840 -0.165 0.000 0.747 330 L CB -0.711 41.240 42.059 -0.180 0.000 0.896 330 L HN -0.081 nan 8.230 nan 0.000 0.432 331 F N -0.476 119.316 119.950 -0.264 0.000 2.095 331 F HA -0.262 4.259 4.527 -0.010 0.000 0.298 331 F C 3.018 178.415 175.800 -0.670 0.000 1.104 331 F CA 1.926 59.682 58.000 -0.406 0.000 1.232 331 F CB -1.143 37.693 39.000 -0.274 0.000 0.987 331 F HN 0.230 nan 8.300 nan 0.000 0.475 332 S N -0.366 115.104 115.700 -0.384 0.000 2.382 332 S HA -0.212 4.252 4.470 -0.011 0.000 0.228 332 S C 1.941 176.500 174.600 -0.068 0.000 1.027 332 S CA 1.716 59.764 58.200 -0.253 0.000 0.991 332 S CB -0.341 62.678 63.200 -0.302 0.000 0.823 332 S HN 0.509 nan 8.310 nan 0.000 0.469 333 E N -0.001 120.152 120.200 -0.078 0.000 2.106 333 E HA -0.063 4.281 4.350 -0.011 0.000 0.192 333 E C 2.119 178.778 176.600 0.098 0.000 0.984 333 E CA 1.243 57.648 56.400 0.009 0.000 0.806 333 E CB -0.120 29.587 29.700 0.011 0.000 0.750 333 E HN 0.398 nan 8.360 nan 0.000 0.458 334 V N 0.912 120.854 119.914 0.047 0.000 2.358 334 V HA -0.216 3.898 4.120 -0.011 0.000 0.246 334 V C 1.916 178.222 176.094 0.354 0.000 1.047 334 V CA 1.371 63.750 62.300 0.132 0.000 1.035 334 V CB -0.491 31.306 31.823 -0.043 0.000 0.658 334 V HN 0.196 nan 8.190 nan 0.000 0.452 335 F N 0.991 121.107 119.950 0.278 0.000 2.202 335 F HA -0.149 4.369 4.527 -0.015 0.000 0.301 335 F C 2.431 178.324 175.800 0.155 0.000 1.082 335 F CA 1.076 59.241 58.000 0.274 0.000 1.313 335 F CB -1.078 38.073 39.000 0.253 0.000 1.024 335 F HN 0.312 nan 8.300 nan 0.000 0.495 336 E N -1.896 118.441 120.200 0.228 0.000 2.265 336 E HA -0.238 4.105 4.350 -0.011 0.000 0.196 336 E C 1.599 178.095 176.600 -0.175 0.000 0.996 336 E CA 1.155 57.529 56.400 -0.043 0.000 0.832 336 E CB -0.374 29.192 29.700 -0.224 0.000 0.756 336 E HN 0.534 nan 8.360 nan 0.000 0.491 337 W N 0.639 122.026 121.300 0.144 0.000 3.278 337 W HA 0.207 4.867 4.660 0.000 0.000 0.308 337 W C 0.096 176.694 176.519 0.131 0.000 1.253 337 W CA -0.717 56.691 57.345 0.105 0.000 1.759 337 W CB 0.344 29.836 29.460 0.054 0.000 1.093 337 W HN -0.114 nan 8.180 nan 0.000 0.648 338 L N 3.037 124.473 121.223 0.356 0.000 2.499 338 L HA 0.065 4.399 4.340 -0.011 0.000 0.273 338 L C -1.711 175.304 176.870 0.242 0.000 1.195 338 L CA -1.670 53.359 54.840 0.314 0.000 0.882 338 L CB -0.074 42.179 42.059 0.324 0.000 1.133 338 L HN -0.406 nan 8.230 nan 0.000 0.483 339 P HA 0.042 nan 4.420 nan 0.000 0.271 339 P C 0.382 177.769 177.300 0.145 0.000 1.233 339 P CA -0.134 63.075 63.100 0.181 0.000 0.789 339 P CB 0.624 32.427 31.700 0.170 0.000 0.951 340 L N -0.550 120.744 121.223 0.118 0.000 2.556 340 L HA 0.416 4.749 4.340 -0.011 0.000 0.226 340 L C 0.943 177.863 176.870 0.084 0.000 1.089 340 L CA 0.366 55.262 54.840 0.093 0.000 0.864 340 L CB -0.017 42.098 42.059 0.094 0.000 1.067 340 L HN 0.386 nan 8.230 nan 0.000 0.477 341 A N -0.157 122.716 122.820 0.089 0.000 2.610 341 A HA 0.655 4.968 4.320 -0.011 0.000 0.291 341 A C -1.566 176.051 177.584 0.056 0.000 1.086 341 A CA -0.369 51.711 52.037 0.071 0.000 0.677 341 A CB 1.838 20.891 19.000 0.088 0.000 1.278 341 A HN 0.021 nan 8.150 nan 0.000 0.414 342 Q N -0.173 119.643 119.800 0.026 0.000 2.331 342 Q HA 0.566 4.899 4.340 -0.011 0.000 0.272 342 Q C -1.790 174.192 176.000 -0.030 0.000 1.062 342 Q CA -0.478 55.315 55.803 -0.017 0.000 0.806 342 Q CB 2.262 30.965 28.738 -0.058 0.000 1.312 342 Q HN 1.060 nan 8.270 nan 0.000 0.431 343 C N 5.970 125.248 119.300 -0.038 0.000 2.319 343 C HA 0.630 5.083 4.460 -0.011 0.000 0.323 343 C C -0.700 174.251 174.990 -0.066 0.000 1.277 343 C CA -0.588 58.406 59.018 -0.041 0.000 1.517 343 C CB -0.068 27.664 27.740 -0.013 0.000 2.206 343 C HN 0.738 nan 8.230 nan 0.000 0.486 344 I N 6.981 127.502 120.570 -0.081 0.000 2.315 344 I HA 0.306 4.470 4.170 -0.011 0.000 0.291 344 I C 0.585 176.666 176.117 -0.060 0.000 1.006 344 I CA 0.206 61.459 61.300 -0.078 0.000 1.265 344 I CB 0.682 38.630 38.000 -0.087 0.000 1.387 344 I HN 0.780 nan 8.210 nan 0.000 0.475 345 N N 4.696 123.370 118.700 -0.043 0.000 2.693 345 N HA -0.215 4.519 4.740 -0.011 0.000 0.249 345 N C 1.132 176.627 175.510 -0.026 0.000 1.119 345 N CA 1.350 54.383 53.050 -0.028 0.000 0.717 345 N CB -1.283 37.192 38.487 -0.020 0.000 1.071 345 N HN 1.097 nan 8.380 nan 0.000 0.555 346 G N -1.350 107.431 108.800 -0.030 0.000 2.168 346 G HA2 -0.403 3.551 3.960 -0.011 0.000 0.257 346 G HA3 -0.403 3.551 3.960 -0.011 0.000 0.257 346 G C 0.848 175.731 174.900 -0.029 0.000 0.997 346 G CA 1.199 46.283 45.100 -0.027 0.000 0.708 346 G HN 0.587 nan 8.290 nan 0.000 0.520 347 K N -1.729 118.645 120.400 -0.042 0.000 2.504 347 K HA 0.364 4.678 4.320 -0.011 0.000 0.203 347 K C 0.293 176.824 176.600 -0.115 0.000 1.350 347 K CA 0.482 56.742 56.287 -0.045 0.000 0.953 347 K CB 1.383 33.871 32.500 -0.021 0.000 1.243 347 K HN 0.207 nan 8.250 nan 0.000 0.534 348 V N 2.812 122.620 119.914 -0.177 0.000 2.444 348 V HA 0.318 4.431 4.120 -0.011 0.000 0.294 348 V C -1.109 174.871 176.094 -0.190 0.000 1.022 348 V CA -0.912 61.179 62.300 -0.349 0.000 0.850 348 V CB 1.703 33.238 31.823 -0.480 0.000 0.992 348 V HN 0.066 nan 8.190 nan 0.000 0.426 349 L N 6.712 127.854 121.223 -0.134 0.000 2.307 349 L HA 0.686 5.019 4.340 -0.011 0.000 0.284 349 L C -0.590 176.253 176.870 -0.045 0.000 1.023 349 L CA 0.137 54.960 54.840 -0.028 0.000 0.810 349 L CB 1.243 43.361 42.059 0.099 0.000 1.231 349 L HN 0.541 nan 8.230 nan 0.000 0.423 350 I N 7.030 127.585 120.570 -0.025 0.000 2.436 350 I HA 0.544 4.708 4.170 -0.011 0.000 0.289 350 I C -0.302 175.817 176.117 0.004 0.000 1.010 350 I CA -0.524 60.768 61.300 -0.014 0.000 1.098 350 I CB 1.692 39.683 38.000 -0.014 0.000 1.266 350 I HN 0.632 nan 8.210 nan 0.000 0.434 351 M N 3.801 123.396 119.600 -0.008 0.000 2.644 351 M HA 0.373 4.847 4.480 -0.011 0.000 0.273 351 M C -0.176 176.111 176.300 -0.023 0.000 1.253 351 M CA -0.561 54.732 55.300 -0.011 0.000 0.852 351 M CB 1.627 34.193 32.600 -0.058 0.000 1.708 351 M HN 0.600 nan 8.290 nan 0.000 0.471 352 H N 1.532 120.533 119.070 -0.114 0.000 2.299 352 H HA 0.208 4.758 4.556 -0.011 0.000 0.302 352 H C 1.452 176.666 175.328 -0.190 0.000 1.078 352 H CA 3.435 59.390 56.048 -0.156 0.000 1.323 352 H CB 0.011 29.625 29.762 -0.247 0.000 1.381 352 H HN 0.869 nan 8.280 nan 0.000 0.498 353 G N -1.670 106.932 108.800 -0.331 0.000 2.695 353 G HA2 0.431 4.384 3.960 -0.011 0.000 0.219 353 G HA3 0.431 4.384 3.960 -0.011 0.000 0.219 353 G C 0.510 175.330 174.900 -0.133 0.000 1.295 353 G CA 0.470 45.324 45.100 -0.409 0.000 0.882 353 G HN 0.818 nan 8.290 nan 0.000 0.570 354 G N -1.469 107.220 108.800 -0.185 0.000 2.392 354 G HA2 0.380 4.333 3.960 -0.011 0.000 0.260 354 G HA3 0.380 4.333 3.960 -0.011 0.000 0.260 354 G C -0.805 173.646 174.900 -0.748 0.000 1.226 354 G CA -0.526 44.444 45.100 -0.218 0.000 0.913 354 G HN 0.331 nan 8.290 nan 0.000 0.483 355 L N -0.674 119.769 121.223 -1.300 0.000 2.855 355 L HA 0.686 5.020 4.340 -0.011 0.000 0.204 355 L C -0.096 176.014 176.870 -1.266 0.000 1.206 355 L CA -0.671 53.213 54.840 -1.593 0.000 0.942 355 L CB 0.337 41.455 42.059 -1.569 0.000 1.832 355 L HN 0.396 nan 8.230 nan 0.000 0.522 356 F N -1.628 118.066 119.950 -0.427 0.000 2.541 356 F HA 0.283 4.803 4.527 -0.012 0.000 0.331 356 F C 1.189 176.957 175.800 -0.054 0.000 1.057 356 F CA -0.477 57.425 58.000 -0.163 0.000 0.975 356 F CB 1.484 40.423 39.000 -0.102 0.000 1.246 356 F HN 0.201 nan 8.300 nan 0.000 0.484 357 S N -0.536 115.281 115.700 0.195 0.000 2.562 357 S HA 0.061 4.525 4.470 -0.011 0.000 0.221 357 S C -0.051 174.626 174.600 0.128 0.000 0.975 357 S CA 0.399 58.682 58.200 0.140 0.000 0.918 357 S CB -0.331 62.937 63.200 0.114 0.000 0.772 357 S HN 0.420 nan 8.310 nan 0.000 0.531 358 E N 1.254 121.543 120.200 0.149 0.000 2.317 358 E HA 0.367 4.711 4.350 -0.011 0.000 0.270 358 E C -1.310 175.357 176.600 0.111 0.000 0.885 358 E CA -0.755 55.706 56.400 0.102 0.000 0.760 358 E CB 0.913 30.652 29.700 0.066 0.000 1.227 358 E HN -0.026 nan 8.360 nan 0.000 0.434 359 D N -0.160 120.293 120.400 0.087 0.000 2.357 359 D HA 0.379 5.013 4.640 -0.011 0.000 0.242 359 D C 1.154 177.485 176.300 0.052 0.000 1.153 359 D CA 0.975 55.029 54.000 0.090 0.000 0.918 359 D CB 0.916 41.759 40.800 0.073 0.000 1.181 359 D HN 0.682 nan 8.370 nan 0.000 0.435 360 G N -0.145 108.688 108.800 0.055 0.000 2.159 360 G HA2 -0.225 3.729 3.960 -0.011 0.000 0.227 360 G HA3 -0.225 3.729 3.960 -0.011 0.000 0.227 360 G C 0.195 175.068 174.900 -0.045 0.000 0.986 360 G CA 0.009 45.110 45.100 0.001 0.000 0.651 360 G HN 0.460 nan 8.290 nan 0.000 0.523 361 V N 2.196 122.078 119.914 -0.054 0.000 2.572 361 V HA 0.575 4.688 4.120 -0.011 0.000 0.291 361 V C 1.141 177.175 176.094 -0.100 0.000 1.039 361 V CA 0.730 62.908 62.300 -0.202 0.000 1.055 361 V CB 1.087 32.476 31.823 -0.724 0.000 0.969 361 V HN 0.794 nan 8.190 nan 0.000 0.482 362 T N 2.052 116.525 114.554 -0.134 0.000 2.940 362 T HA 0.580 4.923 4.350 -0.011 0.000 0.288 362 T C 0.988 175.648 174.700 -0.065 0.000 1.045 362 T CA -0.837 61.179 62.100 -0.140 0.000 1.018 362 T CB 1.339 70.136 68.868 -0.118 0.000 1.151 362 T HN 0.241 nan 8.240 nan 0.000 0.529 363 L N 0.086 121.268 121.223 -0.067 0.000 2.042 363 L HA -0.064 4.270 4.340 -0.011 0.000 0.210 363 L C 2.498 179.370 176.870 0.004 0.000 1.076 363 L CA 1.814 56.658 54.840 0.007 0.000 0.749 363 L CB -0.608 41.444 42.059 -0.012 0.000 0.893 363 L HN 0.805 nan 8.230 nan 0.000 0.432 364 D N -0.140 120.246 120.400 -0.023 0.000 2.144 364 D HA -0.197 4.436 4.640 -0.011 0.000 0.199 364 D C 1.752 178.044 176.300 -0.014 0.000 0.984 364 D CA 1.027 55.019 54.000 -0.014 0.000 0.834 364 D CB 0.096 40.882 40.800 -0.022 0.000 0.955 364 D HN 0.214 nan 8.370 nan 0.000 0.465 365 D N -0.165 120.213 120.400 -0.037 0.000 2.123 365 D HA -0.142 4.491 4.640 -0.011 0.000 0.196 365 D C 2.233 178.521 176.300 -0.021 0.000 0.992 365 D CA 0.688 54.660 54.000 -0.048 0.000 0.833 365 D CB -0.204 40.531 40.800 -0.109 0.000 0.954 365 D HN 0.387 nan 8.370 nan 0.000 0.455 366 I N 0.772 121.344 120.570 0.003 0.000 2.179 366 I HA -0.232 3.932 4.170 -0.011 0.000 0.242 366 I C 2.540 178.694 176.117 0.062 0.000 1.088 366 I CA 0.907 62.243 61.300 0.060 0.000 1.357 366 I CB -0.201 37.877 38.000 0.129 0.000 1.051 366 I HN -0.098 nan 8.210 nan 0.000 0.409 367 R N 1.099 121.629 120.500 0.049 0.000 2.133 367 R HA -0.210 4.124 4.340 -0.011 0.000 0.247 367 R C 1.997 178.327 176.300 0.049 0.000 1.151 367 R CA 1.493 57.622 56.100 0.049 0.000 0.971 367 R CB -0.323 29.998 30.300 0.034 0.000 0.866 367 R HN 0.394 nan 8.270 nan 0.000 0.447 368 K N 0.198 120.618 120.400 0.035 0.000 2.459 368 K HA 0.123 4.437 4.320 -0.011 0.000 0.193 368 K C 0.379 177.001 176.600 0.037 0.000 1.030 368 K CA 0.044 56.351 56.287 0.032 0.000 1.026 368 K CB 0.227 32.736 32.500 0.016 0.000 0.809 368 K HN 0.112 nan 8.250 nan 0.000 0.504 369 I N 2.461 123.058 120.570 0.044 0.000 2.668 369 I HA -0.089 4.074 4.170 -0.011 0.000 0.285 369 I C 0.537 176.682 176.117 0.047 0.000 1.168 369 I CA 0.239 61.567 61.300 0.045 0.000 1.424 369 I CB 0.318 38.354 38.000 0.061 0.000 1.377 369 I HN 0.140 nan 8.210 nan 0.000 0.560 370 E N 7.319 127.538 120.200 0.032 0.000 2.003 370 E HA 0.075 4.419 4.350 -0.011 0.000 0.279 370 E C 1.014 177.600 176.600 -0.023 0.000 1.132 370 E CA -0.434 55.977 56.400 0.017 0.000 0.888 370 E CB 0.492 30.201 29.700 0.015 0.000 1.056 370 E HN 0.573 nan 8.360 nan 0.000 0.399 371 R N 3.312 123.786 120.500 -0.043 0.000 2.312 371 R HA 0.033 4.367 4.340 -0.011 0.000 0.205 371 R C 0.052 176.233 176.300 -0.198 0.000 0.904 371 R CA -0.090 55.972 56.100 -0.063 0.000 1.052 371 R CB -0.132 30.172 30.300 0.007 0.000 1.014 371 R HN 0.246 nan 8.270 nan 0.000 0.503 372 N N 2.843 121.302 118.700 -0.401 0.000 2.971 372 N HA 0.004 4.738 4.740 -0.011 0.000 0.294 372 N C -0.818 174.463 175.510 -0.381 0.000 1.210 372 N CA -0.251 52.367 53.050 -0.720 0.000 1.157 372 N CB 0.180 37.749 38.487 -1.531 0.000 1.450 372 N HN 0.490 nan 8.380 nan 0.000 0.527 373 R N -1.295 119.074 120.500 -0.218 0.000 2.752 373 R HA 0.254 4.587 4.340 -0.011 0.000 0.277 373 R C -1.304 174.980 176.300 -0.026 0.000 1.024 373 R CA -0.950 55.092 56.100 -0.098 0.000 0.866 373 R CB 0.429 30.690 30.300 -0.064 0.000 1.278 373 R HN -0.075 nan 8.270 nan 0.000 0.473 374 Q N 1.538 121.349 119.800 0.018 0.000 2.327 374 Q HA 0.307 4.640 4.340 -0.011 0.000 0.254 374 Q C -2.061 173.977 176.000 0.063 0.000 0.952 374 Q CA -1.761 54.080 55.803 0.064 0.000 0.884 374 Q CB 0.835 29.622 28.738 0.082 0.000 1.224 374 Q HN 0.408 nan 8.270 nan 0.000 0.422 375 P HA 0.104 nan 4.420 nan 0.000 0.269 375 P C -2.335 175.012 177.300 0.078 0.000 1.209 375 P CA -0.878 62.282 63.100 0.101 0.000 0.776 375 P CB -0.141 31.662 31.700 0.171 0.000 0.876 376 P HA 0.163 nan 4.420 nan 0.000 0.275 376 P C -0.078 177.232 177.300 0.016 0.000 1.266 376 P CA -0.068 63.053 63.100 0.035 0.000 0.793 376 P CB 0.799 32.519 31.700 0.034 0.000 1.074 377 D N -1.316 119.077 120.400 -0.013 0.000 2.328 377 D HA 0.068 4.702 4.640 -0.011 0.000 0.221 377 D C 0.566 176.835 176.300 -0.052 0.000 1.072 377 D CA 0.627 54.590 54.000 -0.062 0.000 0.850 377 D CB 0.138 40.894 40.800 -0.073 0.000 0.922 377 D HN 0.417 nan 8.370 nan 0.000 0.516 378 S N -1.454 114.242 115.700 -0.007 0.000 2.570 378 S HA 0.692 5.155 4.470 -0.011 0.000 0.270 378 S C 0.038 174.666 174.600 0.047 0.000 1.149 378 S CA -0.058 58.152 58.200 0.015 0.000 0.837 378 S CB 2.517 65.724 63.200 0.011 0.000 1.124 378 S HN 0.277 nan 8.310 nan 0.000 0.465 379 G N 1.693 110.537 108.800 0.074 0.000 2.592 379 G HA2 0.066 4.019 3.960 -0.011 0.000 0.684 379 G HA3 0.066 4.019 3.960 -0.011 0.000 0.684 379 G C -2.687 172.310 174.900 0.162 0.000 1.291 379 G CA -0.182 44.975 45.100 0.096 0.000 0.891 379 G HN 0.651 nan 8.290 nan 0.000 0.544 380 P HA -0.072 nan 4.420 nan 0.000 0.216 380 P C 2.181 179.671 177.300 0.317 0.000 1.150 380 P CA 2.019 65.323 63.100 0.341 0.000 0.837 380 P CB 0.005 31.773 31.700 0.112 0.000 0.786 381 M N -1.190 118.521 119.600 0.186 0.000 2.132 381 M HA -0.175 4.299 4.480 -0.011 0.000 0.263 381 M C 2.190 178.585 176.300 0.159 0.000 1.065 381 M CA 1.758 57.150 55.300 0.152 0.000 1.122 381 M CB -0.857 31.806 32.600 0.105 0.000 1.365 381 M HN 0.006 nan 8.290 nan 0.000 0.411 382 C N 1.283 120.680 119.300 0.162 0.000 2.413 382 C HA -0.187 4.267 4.460 -0.011 0.000 0.276 382 C C 2.193 177.317 174.990 0.223 0.000 1.236 382 C CA 1.796 60.936 59.018 0.203 0.000 1.735 382 C CB -1.197 26.607 27.740 0.106 0.000 2.031 382 C HN 0.615 nan 8.230 nan 0.000 0.474 383 D N 0.545 121.029 120.400 0.141 0.000 2.117 383 D HA -0.110 4.523 4.640 -0.011 0.000 0.197 383 D C 2.131 178.360 176.300 -0.119 0.000 0.987 383 D CA 1.265 55.277 54.000 0.020 0.000 0.829 383 D CB -0.620 40.140 40.800 -0.067 0.000 0.961 383 D HN 0.525 nan 8.370 nan 0.000 0.460 384 L N 0.234 121.387 121.223 -0.117 0.000 2.081 384 L HA -0.169 4.164 4.340 -0.011 0.000 0.212 384 L C 2.375 179.170 176.870 -0.124 0.000 1.080 384 L CA 0.842 55.581 54.840 -0.168 0.000 0.754 384 L CB -0.202 41.852 42.059 -0.008 0.000 0.893 384 L HN 0.053 nan 8.230 nan 0.000 0.433 385 L N -3.282 117.908 121.223 -0.055 0.000 2.477 385 L HA -0.067 4.266 4.340 -0.011 0.000 0.220 385 L C 1.523 178.120 176.870 -0.455 0.000 1.106 385 L CA 0.559 55.285 54.840 -0.191 0.000 0.851 385 L CB -0.074 41.899 42.059 -0.143 0.000 0.994 385 L HN 0.342 nan 8.230 nan 0.000 0.462 386 W N -0.966 120.213 121.300 -0.203 0.000 2.661 386 W HA 0.126 4.781 4.660 -0.010 0.000 0.288 386 W C 1.541 178.113 176.519 0.090 0.000 1.014 386 W CA -0.154 57.139 57.345 -0.087 0.000 1.396 386 W CB 0.443 29.927 29.460 0.039 0.000 0.963 386 W HN -0.095 nan 8.180 nan 0.000 0.584 387 S N 0.929 116.758 115.700 0.216 0.000 2.600 387 S HA 0.328 4.792 4.470 -0.011 0.000 0.265 387 S C -0.274 174.524 174.600 0.330 0.000 1.325 387 S CA -0.177 58.188 58.200 0.274 0.000 1.002 387 S CB 1.261 64.590 63.200 0.214 0.000 0.921 387 S HN -0.009 nan 8.310 nan 0.000 0.554 388 D N 1.230 121.777 120.400 0.245 0.000 2.601 388 D HA 0.493 5.126 4.640 -0.011 0.000 0.230 388 D C -2.826 173.193 176.300 -0.469 0.000 1.106 388 D CA -1.356 52.651 54.000 0.011 0.000 0.873 388 D CB 2.071 42.848 40.800 -0.038 0.000 1.515 388 D HN 0.371 nan 8.370 nan 0.000 0.468 389 P HA 0.121 nan 4.420 nan 0.000 0.277 389 P C -1.011 175.998 177.300 -0.486 0.000 1.240 389 P CA -0.260 62.152 63.100 -1.146 0.000 0.798 389 P CB 1.064 32.212 31.700 -0.920 0.000 0.979 390 Q N 2.086 121.721 119.800 -0.275 0.000 2.413 390 Q HA 0.496 4.830 4.340 -0.011 0.000 0.276 390 Q C -2.371 173.655 176.000 0.042 0.000 1.099 390 Q CA -2.159 53.586 55.803 -0.096 0.000 0.814 390 Q CB 1.850 30.542 28.738 -0.075 0.000 1.379 390 Q HN 0.128 nan 8.270 nan 0.000 0.436 391 P HA -0.170 nan 4.420 nan 0.000 0.220 391 P C -0.070 177.228 177.300 -0.004 0.000 1.152 391 P CA 1.204 64.325 63.100 0.035 0.000 0.812 391 P CB 0.226 31.924 31.700 -0.003 0.000 0.792 392 Q N 0.525 120.314 119.800 -0.018 0.000 2.260 392 Q HA 0.161 4.494 4.340 -0.011 0.000 0.242 392 Q C -0.239 175.740 176.000 -0.036 0.000 0.932 392 Q CA -0.571 55.216 55.803 -0.026 0.000 0.891 392 Q CB 0.350 29.078 28.738 -0.017 0.000 1.222 392 Q HN -0.051 nan 8.270 nan 0.000 0.453 393 N N 0.232 118.912 118.700 -0.034 0.000 2.441 393 N HA 0.375 5.109 4.740 -0.011 0.000 0.251 393 N C 0.495 176.004 175.510 -0.001 0.000 1.242 393 N CA 1.581 54.614 53.050 -0.027 0.000 0.898 393 N CB 0.480 38.956 38.487 -0.018 0.000 1.100 393 N HN 0.899 nan 8.380 nan 0.000 0.443 394 G N 0.723 109.534 108.800 0.019 0.000 2.396 394 G HA2 -0.103 3.850 3.960 -0.011 0.000 0.254 394 G HA3 -0.103 3.850 3.960 -0.011 0.000 0.254 394 G C -1.167 173.773 174.900 0.068 0.000 1.248 394 G CA -0.835 44.289 45.100 0.039 0.000 1.033 394 G HN 0.605 nan 8.290 nan 0.000 0.502 395 R N -0.617 119.924 120.500 0.068 0.000 2.744 395 R HA 0.745 5.078 4.340 -0.011 0.000 0.279 395 R C -0.901 175.435 176.300 0.059 0.000 0.977 395 R CA -0.642 55.511 56.100 0.088 0.000 0.906 395 R CB 2.209 32.572 30.300 0.104 0.000 1.197 395 R HN 0.597 nan 8.270 nan 0.000 0.463 396 S N 1.544 117.278 115.700 0.056 0.000 2.542 396 S HA 0.478 4.941 4.470 -0.011 0.000 0.293 396 S C 0.017 174.642 174.600 0.042 0.000 1.089 396 S CA -0.792 57.430 58.200 0.037 0.000 0.961 396 S CB 1.442 64.654 63.200 0.020 0.000 1.062 396 S HN 0.403 nan 8.310 nan 0.000 0.483 397 I N 2.330 122.918 120.570 0.031 0.000 2.752 397 I HA -0.010 4.153 4.170 -0.011 0.000 0.289 397 I C 0.981 177.114 176.117 0.026 0.000 1.197 397 I CA 0.265 61.581 61.300 0.027 0.000 1.432 397 I CB 0.550 38.559 38.000 0.015 0.000 1.359 397 I HN 0.526 nan 8.210 nan 0.000 0.571 398 S N 5.244 120.964 115.700 0.034 0.000 2.549 398 S HA 0.084 4.548 4.470 -0.011 0.000 0.279 398 S C 1.111 175.726 174.600 0.024 0.000 1.321 398 S CA -0.454 57.770 58.200 0.041 0.000 1.054 398 S CB 0.608 63.850 63.200 0.070 0.000 0.899 398 S HN 0.574 nan 8.310 nan 0.000 0.497 399 K N 3.091 123.504 120.400 0.022 0.000 2.442 399 K HA 0.000 4.314 4.320 -0.011 0.000 0.198 399 K C 1.771 178.387 176.600 0.027 0.000 1.042 399 K CA 0.839 57.135 56.287 0.015 0.000 0.958 399 K CB -0.000 32.503 32.500 0.005 0.000 0.766 399 K HN 0.553 nan 8.250 nan 0.000 0.474 400 R N -0.316 120.214 120.500 0.050 0.000 2.276 400 R HA 0.021 4.354 4.340 -0.011 0.000 0.203 400 R C 1.201 177.489 176.300 -0.020 0.000 1.017 400 R CA 0.675 56.819 56.100 0.073 0.000 1.010 400 R CB 0.195 30.623 30.300 0.213 0.000 0.900 400 R HN 0.386 nan 8.270 nan 0.000 0.469 401 G N 0.552 109.326 108.800 -0.043 0.000 2.175 401 G HA2 -0.247 3.706 3.960 -0.011 0.000 0.244 401 G HA3 -0.247 3.706 3.960 -0.011 0.000 0.244 401 G C -0.126 174.681 174.900 -0.155 0.000 0.982 401 G CA 0.058 45.105 45.100 -0.088 0.000 0.641 401 G HN 0.285 nan 8.290 nan 0.000 0.527 402 V N -0.967 118.829 119.914 -0.196 0.000 3.120 402 V HA 0.798 4.912 4.120 -0.011 0.000 0.303 402 V C 0.692 176.722 176.094 -0.106 0.000 1.238 402 V CA 1.189 63.340 62.300 -0.247 0.000 1.008 402 V CB 1.431 32.911 31.823 -0.572 0.000 1.064 402 V HN 2.238 nan 8.190 nan 0.000 0.434 403 S N 1.986 117.658 115.700 -0.047 0.000 3.387 403 S HA -0.183 4.281 4.470 -0.011 0.000 0.633 403 S C -0.039 174.608 174.600 0.078 0.000 2.641 403 S CA 1.141 59.375 58.200 0.057 0.000 2.931 403 S CB -1.341 61.949 63.200 0.150 0.000 0.327 403 S HN 2.735 nan 8.310 nan 0.000 1.716 404 C N 0.656 120.031 119.300 0.125 0.000 3.213 404 C HA 0.879 5.333 4.460 -0.011 0.000 0.319 404 C C -0.771 174.318 174.990 0.166 0.000 1.386 404 C CA -0.716 58.378 59.018 0.127 0.000 1.494 404 C CB 1.057 28.874 27.740 0.128 0.000 1.905 404 C HN 0.952 nan 8.230 nan 0.000 0.456 405 Q N 0.757 120.627 119.800 0.117 0.000 2.230 405 Q HA 0.677 5.010 4.340 -0.011 0.000 0.253 405 Q C -1.098 174.978 176.000 0.126 0.000 0.919 405 Q CA -0.130 55.710 55.803 0.061 0.000 0.908 405 Q CB 1.743 30.472 28.738 -0.015 0.000 1.245 405 Q HN 0.716 nan 8.270 nan 0.000 0.437 406 F N -1.147 118.838 119.950 0.060 0.000 2.520 406 F HA 0.823 5.344 4.527 -0.011 0.000 0.322 406 F C 0.207 176.080 175.800 0.122 0.000 1.103 406 F CA -1.108 56.935 58.000 0.072 0.000 0.926 406 F CB 0.854 39.888 39.000 0.056 0.000 1.154 406 F HN 0.506 nan 8.300 nan 0.000 0.453 407 G N 1.603 110.480 108.800 0.127 0.000 2.557 407 G HA2 0.503 4.456 3.960 -0.011 0.000 0.292 407 G HA3 0.503 4.456 3.960 -0.011 0.000 0.292 407 G C -2.224 172.486 174.900 -0.318 0.000 1.237 407 G CA -1.868 43.190 45.100 -0.071 0.000 0.978 407 G HN 0.466 nan 8.290 nan 0.000 0.498 408 P HA -0.051 nan 4.420 nan 0.000 0.221 408 P C 1.112 178.296 177.300 -0.192 0.000 1.150 408 P CA 1.327 63.984 63.100 -0.739 0.000 0.800 408 P CB 0.097 31.518 31.700 -0.465 0.000 0.787 409 D N -0.146 120.198 120.400 -0.093 0.000 2.144 409 D HA -0.116 4.518 4.640 -0.011 0.000 0.199 409 D C 1.852 178.190 176.300 0.064 0.000 0.984 409 D CA 0.888 54.889 54.000 0.001 0.000 0.834 409 D CB -1.448 39.357 40.800 0.009 0.000 0.955 409 D HN 0.037 nan 8.370 nan 0.000 0.465 410 V N 0.928 120.902 119.914 0.100 0.000 2.295 410 V HA -0.233 3.880 4.120 -0.011 0.000 0.246 410 V C 2.641 178.855 176.094 0.199 0.000 1.049 410 V CA 2.258 64.657 62.300 0.166 0.000 1.024 410 V CB -0.952 31.013 31.823 0.236 0.000 0.648 410 V HN 0.300 nan 8.190 nan 0.000 0.447 411 T N -0.422 114.281 114.554 0.247 0.000 2.708 411 T HA -0.250 4.093 4.350 -0.011 0.000 0.266 411 T C 1.946 176.799 174.700 0.255 0.000 1.037 411 T CA 1.863 64.141 62.100 0.296 0.000 1.146 411 T CB -0.220 68.937 68.868 0.481 0.000 0.865 411 T HN 0.448 nan 8.240 nan 0.000 0.435 412 K N 1.099 121.603 120.400 0.173 0.000 2.063 412 K HA -0.053 4.261 4.320 -0.011 0.000 0.208 412 K C 2.474 179.153 176.600 0.132 0.000 1.048 412 K CA 1.273 57.642 56.287 0.137 0.000 0.928 412 K CB -0.317 32.233 32.500 0.084 0.000 0.713 412 K HN 0.285 nan 8.250 nan 0.000 0.442 413 A N 0.493 123.394 122.820 0.135 0.000 1.898 413 A HA -0.136 4.177 4.320 -0.011 0.000 0.216 413 A C 1.992 179.654 177.584 0.130 0.000 1.181 413 A CA 1.215 53.319 52.037 0.112 0.000 0.620 413 A CB -0.758 18.305 19.000 0.105 0.000 0.819 413 A HN 0.518 nan 8.150 nan 0.000 0.442 414 F N 0.565 120.549 119.950 0.058 0.000 2.134 414 F HA -0.113 4.406 4.527 -0.012 0.000 0.299 414 F C 1.890 177.722 175.800 0.053 0.000 1.097 414 F CA 1.682 59.717 58.000 0.058 0.000 1.264 414 F CB -0.176 38.869 39.000 0.075 0.000 1.001 414 F HN 0.134 nan 8.300 nan 0.000 0.479 415 L N -0.024 121.327 121.223 0.214 0.000 2.056 415 L HA -0.190 4.143 4.340 -0.011 0.000 0.207 415 L C 2.366 179.229 176.870 -0.012 0.000 1.078 415 L CA 1.575 56.479 54.840 0.106 0.000 0.749 415 L CB -0.775 41.394 42.059 0.184 0.000 0.901 415 L HN 0.172 nan 8.230 nan 0.000 0.433 416 E N -0.026 120.179 120.200 0.009 0.000 2.077 416 E HA -0.282 4.062 4.350 -0.011 0.000 0.193 416 E C 2.064 178.626 176.600 -0.064 0.000 0.989 416 E CA 1.321 57.714 56.400 -0.012 0.000 0.800 416 E CB -0.042 29.666 29.700 0.013 0.000 0.746 416 E HN 0.461 nan 8.360 nan 0.000 0.452 417 E N 0.729 120.865 120.200 -0.106 0.000 2.153 417 E HA -0.145 4.198 4.350 -0.011 0.000 0.194 417 E C 1.317 177.806 176.600 -0.186 0.000 0.988 417 E CA 0.852 57.169 56.400 -0.137 0.000 0.811 417 E CB 0.180 29.786 29.700 -0.156 0.000 0.746 417 E HN 0.122 nan 8.360 nan 0.000 0.466 418 N N 0.808 119.340 118.700 -0.279 0.000 2.270 418 N HA 0.012 4.746 4.740 -0.011 0.000 0.198 418 N C -0.493 174.926 175.510 -0.151 0.000 1.117 418 N CA 0.096 52.979 53.050 -0.279 0.000 0.845 418 N CB 0.483 38.664 38.487 -0.511 0.000 0.980 418 N HN 0.140 nan 8.380 nan 0.000 0.486 419 N N 0.837 119.476 118.700 -0.101 0.000 2.727 419 N HA -0.176 4.557 4.740 -0.011 0.000 0.249 419 N C -0.750 174.743 175.510 -0.029 0.000 1.048 419 N CA 0.710 53.731 53.050 -0.049 0.000 0.714 419 N CB -1.461 37.001 38.487 -0.042 0.000 0.959 419 N HN 0.380 nan 8.380 nan 0.000 0.544 420 L N -0.467 120.744 121.223 -0.020 0.000 2.334 420 L HA 0.375 4.708 4.340 -0.011 0.000 0.270 420 L C 1.370 178.279 176.870 0.064 0.000 1.018 420 L CA -0.884 53.965 54.840 0.016 0.000 0.811 420 L CB 0.903 42.985 42.059 0.039 0.000 1.271 420 L HN -0.192 nan 8.230 nan 0.000 0.443 421 D N -0.583 119.864 120.400 0.077 0.000 2.269 421 D HA 0.059 4.692 4.640 -0.011 0.000 0.220 421 D C -0.575 175.907 176.300 0.304 0.000 0.962 421 D CA 1.390 55.495 54.000 0.175 0.000 0.884 421 D CB 0.441 41.374 40.800 0.221 0.000 1.023 421 D HN 0.441 nan 8.370 nan 0.000 0.484 422 Y N -0.956 119.401 120.300 0.095 0.000 2.750 422 Y HA 0.456 5.000 4.550 -0.010 0.000 0.335 422 Y C -1.423 174.546 175.900 0.116 0.000 1.252 422 Y CA -1.859 56.310 58.100 0.114 0.000 1.064 422 Y CB 0.512 39.031 38.460 0.099 0.000 1.321 422 Y HN -0.158 nan 8.280 nan 0.000 0.451 423 I N 0.553 121.248 120.570 0.208 0.000 2.648 423 I HA 0.806 4.970 4.170 -0.011 0.000 0.304 423 I C -1.271 174.952 176.117 0.177 0.000 1.009 423 I CA -1.224 60.123 61.300 0.079 0.000 1.114 423 I CB 2.257 40.303 38.000 0.078 0.000 1.293 423 I HN 0.623 nan 8.210 nan 0.000 0.449 424 I N 4.065 124.680 120.570 0.075 0.000 2.436 424 I HA 0.525 4.689 4.170 -0.011 0.000 0.289 424 I C -0.474 175.684 176.117 0.068 0.000 1.010 424 I CA -0.577 60.801 61.300 0.129 0.000 1.098 424 I CB 1.786 39.855 38.000 0.114 0.000 1.266 424 I HN 0.759 nan 8.210 nan 0.000 0.434 425 R N 3.656 124.199 120.500 0.072 0.000 2.885 425 R HA 0.830 5.163 4.340 -0.011 0.000 0.260 425 R C -0.977 175.327 176.300 0.007 0.000 1.107 425 R CA -0.725 55.379 56.100 0.007 0.000 0.978 425 R CB 1.082 31.376 30.300 -0.011 0.000 1.227 425 R HN 0.402 nan 8.270 nan 0.000 0.473 426 S N -2.043 113.599 115.700 -0.097 0.000 4.383 426 S HA 0.288 4.751 4.470 -0.011 0.000 0.216 426 S C -0.470 174.084 174.600 -0.076 0.000 1.122 426 S CA 0.285 58.457 58.200 -0.047 0.000 1.745 426 S CB -0.136 63.052 63.200 -0.020 0.000 1.094 426 S HN 1.002 nan 8.310 nan 0.000 0.754 427 H N 0.792 119.705 119.070 -0.262 0.000 3.882 427 H HA -0.129 4.420 4.556 -0.010 0.000 0.165 427 H C -0.581 174.682 175.328 -0.107 0.000 0.896 427 H CA 1.608 57.487 56.048 -0.281 0.000 1.243 427 H CB -1.033 28.401 29.762 -0.546 0.000 0.958 427 H HN 0.475 nan 8.280 nan 0.000 0.400 428 E N -0.098 120.023 120.200 -0.131 0.000 2.292 428 E HA 0.487 4.831 4.350 -0.011 0.000 0.272 428 E C -0.849 175.350 176.600 -0.667 0.000 0.881 428 E CA -0.475 55.709 56.400 -0.359 0.000 0.754 428 E CB 3.147 32.676 29.700 -0.285 0.000 1.201 428 E HN 0.095 nan 8.360 nan 0.000 0.425 429 V N 3.191 122.500 119.914 -1.007 0.000 2.614 429 V HA 0.221 4.334 4.120 -0.011 0.000 0.291 429 V C -0.891 174.789 176.094 -0.689 0.000 1.049 429 V CA 0.222 61.661 62.300 -1.434 0.000 1.038 429 V CB 0.580 31.674 31.823 -1.215 0.000 0.980 429 V HN 0.495 nan 8.190 nan 0.000 0.481 430 K N 5.327 125.412 120.400 -0.525 0.000 2.397 430 K HA 0.561 4.874 4.320 -0.011 0.000 0.253 430 K C 0.710 177.171 176.600 -0.232 0.000 0.932 430 K CA 0.040 56.142 56.287 -0.308 0.000 0.795 430 K CB 1.831 34.182 32.500 -0.249 0.000 1.159 430 K HN 0.721 nan 8.250 nan 0.000 0.424 431 A N 2.269 124.962 122.820 -0.210 0.000 1.948 431 A HA -0.165 4.149 4.320 -0.011 0.000 0.220 431 A C 1.220 178.717 177.584 -0.144 0.000 1.177 431 A CA 1.574 53.518 52.037 -0.155 0.000 0.636 431 A CB -0.072 18.844 19.000 -0.141 0.000 0.815 431 A HN 0.654 nan 8.150 nan 0.000 0.449 432 E N -1.749 118.326 120.200 -0.209 0.000 2.479 432 E HA 0.225 4.568 4.350 -0.011 0.000 0.193 432 E C 1.300 177.840 176.600 -0.101 0.000 1.049 432 E CA 0.665 56.944 56.400 -0.201 0.000 0.870 432 E CB 0.139 29.609 29.700 -0.384 0.000 0.944 432 E HN 0.778 nan 8.360 nan 0.000 0.492 433 G N 1.249 110.007 108.800 -0.070 0.000 2.217 433 G HA2 -0.299 3.655 3.960 -0.011 0.000 0.246 433 G HA3 -0.299 3.655 3.960 -0.011 0.000 0.246 433 G C 0.051 175.060 174.900 0.181 0.000 0.990 433 G CA 0.688 45.836 45.100 0.080 0.000 0.627 433 G HN 0.331 nan 8.290 nan 0.000 0.522 434 Y N -1.339 118.889 120.300 -0.120 0.000 2.689 434 Y HA 0.840 5.384 4.550 -0.011 0.000 0.333 434 Y C -0.862 174.887 175.900 -0.251 0.000 1.208 434 Y CA -1.226 56.772 58.100 -0.171 0.000 1.055 434 Y CB 0.881 39.122 38.460 -0.365 0.000 1.304 434 Y HN 0.350 nan 8.280 nan 0.000 0.455 435 E N 0.827 120.899 120.200 -0.214 0.000 2.372 435 E HA 0.680 5.023 4.350 -0.011 0.000 0.279 435 E C -2.293 174.265 176.600 -0.072 0.000 0.946 435 E CA -1.027 55.207 56.400 -0.277 0.000 0.769 435 E CB 2.818 32.379 29.700 -0.232 0.000 1.230 435 E HN 0.666 nan 8.360 nan 0.000 0.442 436 V N 2.717 122.588 119.914 -0.072 0.000 2.325 436 V HA 0.674 4.788 4.120 -0.011 0.000 0.280 436 V C 0.035 176.114 176.094 -0.025 0.000 1.016 436 V CA -0.292 62.017 62.300 0.014 0.000 0.818 436 V CB 0.572 32.438 31.823 0.071 0.000 1.019 436 V HN 0.754 nan 8.190 nan 0.000 0.434 437 A N 2.521 125.311 122.820 -0.050 0.000 2.263 437 A HA 0.757 5.071 4.320 -0.011 0.000 0.318 437 A C 0.546 178.163 177.584 0.055 0.000 1.111 437 A CA -0.539 51.455 52.037 -0.072 0.000 0.901 437 A CB 0.191 19.036 19.000 -0.259 0.000 1.280 437 A HN 1.069 nan 8.150 nan 0.000 0.503 438 H N -1.118 117.958 119.070 0.010 0.000 2.713 438 H HA -0.202 4.347 4.556 -0.011 0.000 0.311 438 H C 1.247 176.603 175.328 0.046 0.000 1.175 438 H CA 0.802 56.874 56.048 0.039 0.000 1.143 438 H CB -1.503 28.308 29.762 0.082 0.000 1.434 438 H HN 2.056 nan 8.280 nan 0.000 0.418 439 G N -1.155 107.726 108.800 0.135 0.000 2.179 439 G HA2 -0.159 3.795 3.960 -0.011 0.000 0.257 439 G HA3 -0.159 3.795 3.960 -0.011 0.000 0.257 439 G C 1.115 176.056 174.900 0.068 0.000 1.010 439 G CA 1.258 46.406 45.100 0.080 0.000 0.736 439 G HN 1.633 nan 8.290 nan 0.000 0.513 440 G N -1.625 107.218 108.800 0.071 0.000 2.284 440 G HA2 -0.194 3.759 3.960 -0.011 0.000 0.201 440 G HA3 -0.194 3.759 3.960 -0.011 0.000 0.201 440 G C 0.944 175.877 174.900 0.056 0.000 0.998 440 G CA 0.775 45.891 45.100 0.027 0.000 0.651 440 G HN 0.845 nan 8.290 nan 0.000 0.489 441 R N -0.755 119.840 120.500 0.158 0.000 2.246 441 R HA 0.358 4.692 4.340 -0.011 0.000 0.199 441 R C 0.696 177.167 176.300 0.285 0.000 0.984 441 R CA 1.002 57.253 56.100 0.251 0.000 1.015 441 R CB 0.433 30.897 30.300 0.274 0.000 0.930 441 R HN 0.404 nan 8.270 nan 0.000 0.475 442 C N 1.322 120.732 119.300 0.184 0.000 2.455 442 C HA 0.452 4.906 4.460 -0.011 0.000 0.321 442 C C -0.483 174.553 174.990 0.076 0.000 1.102 442 C CA -0.751 58.337 59.018 0.118 0.000 1.413 442 C CB 0.180 27.867 27.740 -0.089 0.000 1.952 442 C HN 0.002 nan 8.230 nan 0.000 0.428 443 V N 6.070 126.096 119.914 0.186 0.000 2.439 443 V HA 0.474 4.587 4.120 -0.011 0.000 0.282 443 V C 0.633 176.827 176.094 0.167 0.000 1.039 443 V CA 0.115 62.543 62.300 0.213 0.000 0.913 443 V CB 1.959 33.992 31.823 0.350 0.000 0.983 443 V HN 0.881 nan 8.190 nan 0.000 0.460 444 T N 4.589 119.220 114.554 0.128 0.000 2.795 444 T HA 0.521 4.865 4.350 -0.011 0.000 0.282 444 T C -0.543 174.281 174.700 0.206 0.000 0.980 444 T CA -0.245 61.921 62.100 0.109 0.000 1.012 444 T CB 1.610 70.484 68.868 0.010 0.000 0.936 444 T HN 0.480 nan 8.240 nan 0.000 0.457 445 V N 4.849 124.896 119.914 0.222 0.000 2.604 445 V HA 0.814 4.927 4.120 -0.011 0.000 0.305 445 V C -1.744 174.513 176.094 0.272 0.000 1.043 445 V CA -0.940 61.526 62.300 0.277 0.000 0.888 445 V CB 1.496 33.481 31.823 0.269 0.000 0.995 445 V HN 0.829 nan 8.190 nan 0.000 0.429 446 F N 4.336 124.346 119.950 0.100 0.000 2.562 446 F HA 0.581 5.102 4.527 -0.009 0.000 0.319 446 F C 0.462 176.316 175.800 0.090 0.000 1.154 446 F CA -0.102 57.932 58.000 0.057 0.000 0.931 446 F CB 2.601 41.588 39.000 -0.021 0.000 1.198 446 F HN 0.404 nan 8.300 nan 0.000 0.444 447 S N 4.224 119.724 115.700 -0.333 0.000 2.651 447 S HA 0.467 4.931 4.470 -0.011 0.000 0.246 447 S C 0.021 174.585 174.600 -0.059 0.000 1.039 447 S CA 0.031 58.229 58.200 -0.003 0.000 1.013 447 S CB 0.399 63.744 63.200 0.242 0.000 0.861 447 S HN 0.665 nan 8.310 nan 0.000 0.485 448 A N 3.742 126.340 122.820 -0.370 0.000 2.508 448 A HA 0.595 4.908 4.320 -0.011 0.000 0.336 448 A C -2.791 174.882 177.584 0.148 0.000 1.360 448 A CA -1.775 50.225 52.037 -0.060 0.000 0.841 448 A CB 0.442 19.411 19.000 -0.051 0.000 1.136 448 A HN 0.131 nan 8.150 nan 0.000 0.489 449 P HA 0.074 nan 4.420 nan 0.000 0.274 449 P C 0.009 177.410 177.300 0.168 0.000 1.231 449 P CA -0.058 63.074 63.100 0.054 0.000 0.790 449 P CB 0.463 32.114 31.700 -0.082 0.000 0.951 450 N N 0.457 119.247 118.700 0.149 0.000 2.686 450 N HA -0.274 4.459 4.740 -0.011 0.000 0.261 450 N C -0.892 174.747 175.510 0.216 0.000 1.001 450 N CA 0.432 53.574 53.050 0.154 0.000 0.764 450 N CB -1.995 36.562 38.487 0.116 0.000 0.898 450 N HN 0.443 nan 8.380 nan 0.000 0.544 451 Y N 1.185 121.570 120.300 0.142 0.000 2.712 451 Y HA 0.095 4.638 4.550 -0.012 0.000 0.333 451 Y C 1.496 177.455 175.900 0.097 0.000 1.225 451 Y CA 0.582 58.778 58.100 0.161 0.000 1.499 451 Y CB 0.199 38.798 38.460 0.233 0.000 1.288 451 Y HN 0.470 nan 8.280 nan 0.000 0.575 452 C N 5.831 124.836 119.300 -0.491 0.000 4.259 452 C HA -0.268 4.185 4.460 -0.011 0.000 0.294 452 C C 0.708 175.625 174.990 -0.121 0.000 1.459 452 C CA 0.910 59.679 59.018 -0.415 0.000 2.016 452 C CB -2.692 24.660 27.740 -0.646 0.000 1.274 452 C HN 1.067 nan 8.230 nan 0.000 0.792 453 D N -1.998 118.410 120.400 0.012 0.000 3.059 453 D HA -0.217 4.417 4.640 -0.011 0.000 0.220 453 D C 0.922 177.247 176.300 0.041 0.000 1.169 453 D CA 1.920 55.970 54.000 0.083 0.000 0.902 453 D CB -0.827 40.048 40.800 0.124 0.000 1.116 453 D HN 0.859 nan 8.370 nan 0.000 0.417 454 Q N -1.953 117.861 119.800 0.023 0.000 2.360 454 Q HA 0.248 4.581 4.340 -0.011 0.000 0.261 454 Q C 1.959 177.984 176.000 0.041 0.000 0.802 454 Q CA -0.371 55.445 55.803 0.021 0.000 0.983 454 Q CB 0.250 28.987 28.738 -0.001 0.000 1.211 454 Q HN 0.116 nan 8.270 nan 0.000 0.523 455 M N -0.128 119.520 119.600 0.081 0.000 2.296 455 M HA -0.007 4.466 4.480 -0.011 0.000 0.265 455 M C 1.229 177.558 176.300 0.049 0.000 1.064 455 M CA 1.768 57.120 55.300 0.088 0.000 1.109 455 M CB -0.603 32.100 32.600 0.172 0.000 1.396 455 M HN 0.531 nan 8.290 nan 0.000 0.430 456 G N 2.221 111.055 108.800 0.057 0.000 2.155 456 G HA2 -0.258 3.695 3.960 -0.011 0.000 0.257 456 G HA3 -0.258 3.695 3.960 -0.011 0.000 0.257 456 G C 0.113 175.024 174.900 0.019 0.000 0.983 456 G CA 0.565 45.684 45.100 0.032 0.000 0.676 456 G HN 0.645 nan 8.290 nan 0.000 0.528 457 N N 0.295 119.015 118.700 0.032 0.000 2.503 457 N HA 0.322 5.055 4.740 -0.011 0.000 0.267 457 N C 0.284 175.792 175.510 -0.003 0.000 1.214 457 N CA -0.028 53.023 53.050 0.002 0.000 0.959 457 N CB 1.077 39.566 38.487 0.003 0.000 1.142 457 N HN 0.419 nan 8.380 nan 0.000 0.455 458 K N 0.257 120.632 120.400 -0.042 0.000 2.149 458 K HA 0.490 4.804 4.320 -0.011 0.000 0.245 458 K C -0.097 176.429 176.600 -0.122 0.000 1.024 458 K CA -0.605 55.628 56.287 -0.090 0.000 0.899 458 K CB 0.611 33.067 32.500 -0.073 0.000 1.038 458 K HN 0.753 nan 8.250 nan 0.000 0.496 459 A N 0.470 123.070 122.820 -0.367 0.000 2.346 459 A HA 0.701 5.015 4.320 -0.011 0.000 0.313 459 A C -0.839 176.514 177.584 -0.384 0.000 1.140 459 A CA -0.551 51.210 52.037 -0.460 0.000 0.826 459 A CB 1.446 19.855 19.000 -0.985 0.000 1.332 459 A HN 0.693 nan 8.150 nan 0.000 0.457 460 S N -1.144 114.542 115.700 -0.023 0.000 2.607 460 S HA 0.820 5.283 4.470 -0.011 0.000 0.273 460 S C -1.079 173.759 174.600 0.397 0.000 1.148 460 S CA -0.545 57.768 58.200 0.189 0.000 0.833 460 S CB 1.068 64.390 63.200 0.203 0.000 1.130 460 S HN 1.659 nan 8.310 nan 0.000 0.470 461 Y N -0.659 119.858 120.300 0.361 0.000 2.602 461 Y HA 0.876 5.421 4.550 -0.007 0.000 0.342 461 Y C -1.015 174.950 175.900 0.108 0.000 1.029 461 Y CA -1.627 56.586 58.100 0.188 0.000 1.080 461 Y CB 0.802 39.317 38.460 0.091 0.000 1.284 461 Y HN 0.710 nan 8.280 nan 0.000 0.485 462 I N 2.041 122.751 120.570 0.233 0.000 2.493 462 I HA 0.338 4.501 4.170 -0.011 0.000 0.298 462 I C -0.645 175.584 176.117 0.188 0.000 0.998 462 I CA -0.727 60.594 61.300 0.035 0.000 1.137 462 I CB 1.620 39.571 38.000 -0.081 0.000 1.310 462 I HN 0.716 nan 8.210 nan 0.000 0.445 463 H N 5.857 124.955 119.070 0.046 0.000 2.467 463 H HA 0.600 5.150 4.556 -0.010 0.000 0.326 463 H C -0.916 174.383 175.328 -0.048 0.000 1.094 463 H CA -0.839 55.216 56.048 0.011 0.000 1.253 463 H CB 1.668 31.487 29.762 0.095 0.000 1.439 463 H HN 0.272 nan 8.280 nan 0.000 0.479 464 L N 2.739 123.994 121.223 0.054 0.000 2.341 464 L HA 0.435 4.769 4.340 -0.011 0.000 0.267 464 L C -0.497 176.360 176.870 -0.021 0.000 1.009 464 L CA -0.835 54.014 54.840 0.014 0.000 0.819 464 L CB 2.099 44.162 42.059 0.006 0.000 1.323 464 L HN 0.527 nan 8.230 nan 0.000 0.425 465 Q N 0.044 119.838 119.800 -0.010 0.000 2.372 465 Q HA 0.288 4.621 4.340 -0.011 0.000 0.273 465 Q C 0.710 176.704 176.000 -0.010 0.000 1.078 465 Q CA -0.489 55.300 55.803 -0.023 0.000 0.806 465 Q CB 2.468 31.195 28.738 -0.018 0.000 1.332 465 Q HN 0.871 nan 8.270 nan 0.000 0.435 466 G N 0.697 109.488 108.800 -0.014 0.000 2.450 466 G HA2 -0.271 3.683 3.960 -0.011 0.000 0.220 466 G HA3 -0.271 3.683 3.960 -0.011 0.000 0.220 466 G C 1.265 176.165 174.900 0.001 0.000 1.130 466 G CA 1.375 46.472 45.100 -0.006 0.000 0.760 466 G HN 0.624 nan 8.290 nan 0.000 0.557 467 S N -1.395 114.305 115.700 -0.000 0.000 2.558 467 S HA 0.148 4.612 4.470 -0.011 0.000 0.217 467 S C 0.329 174.935 174.600 0.010 0.000 0.975 467 S CA 0.590 58.793 58.200 0.004 0.000 0.912 467 S CB 0.414 63.615 63.200 0.001 0.000 0.776 467 S HN 0.208 nan 8.310 nan 0.000 0.526 468 D N 0.148 120.555 120.400 0.013 0.000 2.312 468 D HA 0.205 4.839 4.640 -0.011 0.000 0.229 468 D C -0.032 176.287 176.300 0.031 0.000 1.337 468 D CA -0.301 53.711 54.000 0.020 0.000 0.964 468 D CB 0.320 41.128 40.800 0.012 0.000 1.456 468 D HN 0.142 nan 8.370 nan 0.000 0.547 469 L N 2.206 123.463 121.223 0.056 0.000 2.627 469 L HA 0.244 4.578 4.340 -0.011 0.000 0.233 469 L C 1.229 178.200 176.870 0.168 0.000 1.144 469 L CA 0.152 55.049 54.840 0.095 0.000 0.892 469 L CB -0.118 41.998 42.059 0.095 0.000 1.039 469 L HN 0.049 nan 8.230 nan 0.000 0.442 470 R N 1.516 122.066 120.500 0.082 0.000 2.594 470 R HA 0.171 4.504 4.340 -0.011 0.000 0.272 470 R C -2.146 174.116 176.300 -0.064 0.000 1.074 470 R CA -1.637 54.462 56.100 -0.002 0.000 1.105 470 R CB -0.022 30.248 30.300 -0.049 0.000 1.008 470 R HN -0.116 nan 8.270 nan 0.000 0.472 471 P HA 0.021 nan 4.420 nan 0.000 0.276 471 P C -1.255 175.723 177.300 -0.537 0.000 1.230 471 P CA -0.072 62.803 63.100 -0.376 0.000 0.776 471 P CB 0.834 32.196 31.700 -0.564 0.000 0.888 472 Q N 2.249 121.758 119.800 -0.485 0.000 2.333 472 Q HA 0.451 4.785 4.340 -0.011 0.000 0.265 472 Q C -0.877 174.749 176.000 -0.622 0.000 0.989 472 Q CA -0.476 55.064 55.803 -0.438 0.000 0.842 472 Q CB 1.210 29.854 28.738 -0.157 0.000 1.262 472 Q HN 0.380 nan 8.270 nan 0.000 0.451 473 F N 1.381 121.060 119.950 -0.451 0.000 2.408 473 F HA 0.317 4.838 4.527 -0.010 0.000 0.344 473 F C 0.062 175.447 175.800 -0.692 0.000 1.112 473 F CA -0.555 57.111 58.000 -0.556 0.000 1.096 473 F CB 0.962 39.405 39.000 -0.927 0.000 1.129 473 F HN 0.485 nan 8.300 nan 0.000 0.486 474 H N 1.465 120.332 119.070 -0.338 0.000 2.708 474 H HA 0.337 4.887 4.556 -0.010 0.000 0.320 474 H C -0.740 174.376 175.328 -0.353 0.000 0.991 474 H CA -0.703 55.069 56.048 -0.460 0.000 1.243 474 H CB 1.019 30.241 29.762 -0.900 0.000 1.446 474 H HN 0.567 nan 8.280 nan 0.000 0.502 475 Q N 2.764 122.543 119.800 -0.035 0.000 2.227 475 Q HA 0.473 4.806 4.340 -0.011 0.000 0.245 475 Q C -0.822 175.298 176.000 0.199 0.000 0.926 475 Q CA -0.755 55.083 55.803 0.059 0.000 0.895 475 Q CB 1.738 30.506 28.738 0.049 0.000 1.230 475 Q HN 0.566 nan 8.270 nan 0.000 0.450 476 F N -2.338 117.625 119.950 0.021 0.000 2.686 476 F HA 0.722 5.243 4.527 -0.010 0.000 0.311 476 F C -0.838 175.011 175.800 0.081 0.000 1.128 476 F CA -1.076 56.961 58.000 0.061 0.000 0.946 476 F CB 1.062 40.124 39.000 0.103 0.000 1.336 476 F HN 0.467 nan 8.300 nan 0.000 0.457 477 T N -0.519 114.142 114.554 0.178 0.000 2.926 477 T HA 0.858 5.202 4.350 -0.011 0.000 0.289 477 T C -0.167 174.636 174.700 0.171 0.000 1.054 477 T CA -0.555 61.589 62.100 0.074 0.000 1.015 477 T CB 1.379 70.290 68.868 0.070 0.000 1.167 477 T HN 1.242 nan 8.240 nan 0.000 0.526 478 A N 0.899 123.791 122.820 0.120 0.000 2.425 478 A HA 0.595 4.909 4.320 -0.011 0.000 0.242 478 A C 0.648 178.319 177.584 0.146 0.000 1.077 478 A CA -0.253 51.881 52.037 0.162 0.000 0.781 478 A CB -0.438 18.645 19.000 0.138 0.000 1.020 478 A HN 1.648 nan 8.150 nan 0.000 0.494 479 V N -0.652 119.358 119.914 0.161 0.000 3.019 479 V HA 0.762 4.875 4.120 -0.011 0.000 0.317 479 V C -2.736 173.395 176.094 0.061 0.000 1.094 479 V CA -2.410 59.956 62.300 0.110 0.000 1.000 479 V CB 0.829 32.728 31.823 0.126 0.000 1.060 479 V HN 0.730 nan 8.190 nan 0.000 0.443 480 P HA 0.409 nan 4.420 nan 0.000 0.269 480 P C -1.209 175.991 177.300 -0.167 0.000 1.215 480 P CA 0.514 63.536 63.100 -0.130 0.000 0.780 480 P CB 0.079 31.717 31.700 -0.103 0.000 0.898 481 H N -0.968 117.977 119.070 -0.208 0.000 2.946 481 H HA 0.704 5.254 4.556 -0.011 0.000 0.365 481 H C -2.786 172.332 175.328 -0.350 0.000 1.197 481 H CA -2.663 53.057 56.048 -0.547 0.000 1.131 481 H CB -0.758 28.779 29.762 -0.374 0.000 1.849 481 H HN 0.133 nan 8.280 nan 0.000 0.555 482 P HA 0.050 nan 4.420 nan 0.000 0.270 482 P C -0.255 177.219 177.300 0.289 0.000 1.227 482 P CA -0.370 62.760 63.100 0.049 0.000 0.788 482 P CB 0.468 32.222 31.700 0.091 0.000 0.926 483 N N 1.164 119.956 118.700 0.154 0.000 2.895 483 N HA 0.137 4.870 4.740 -0.011 0.000 0.277 483 N C -1.407 174.171 175.510 0.114 0.000 1.185 483 N CA 0.128 53.259 53.050 0.135 0.000 1.106 483 N CB -0.739 37.779 38.487 0.052 0.000 1.422 483 N HN 0.015 nan 8.380 nan 0.000 0.521 484 V N 2.732 122.737 119.914 0.151 0.000 2.487 484 V HA 0.323 4.436 4.120 -0.011 0.000 0.298 484 V C 0.383 176.436 176.094 -0.069 0.000 1.028 484 V CA -1.042 61.238 62.300 -0.033 0.000 0.860 484 V CB 1.767 33.487 31.823 -0.171 0.000 0.991 484 V HN 0.314 nan 8.190 nan 0.000 0.427 485 K N 4.553 124.889 120.400 -0.106 0.000 2.237 485 K HA 0.361 4.675 4.320 -0.011 0.000 0.270 485 K C -2.471 174.042 176.600 -0.144 0.000 1.015 485 K CA -1.436 54.801 56.287 -0.084 0.000 0.949 485 K CB 0.774 33.226 32.500 -0.080 0.000 0.976 485 K HN 0.382 nan 8.250 nan 0.000 0.472 486 P HA -0.049 nan 4.420 nan 0.000 0.267 486 P C -0.042 177.195 177.300 -0.105 0.000 1.200 486 P CA 0.335 63.360 63.100 -0.125 0.000 0.772 486 P CB 0.394 32.017 31.700 -0.128 0.000 0.855 487 M N -0.770 118.788 119.600 -0.069 0.000 2.856 487 M HA -0.277 4.196 4.480 -0.011 0.000 0.189 487 M C 1.115 177.367 176.300 -0.079 0.000 0.612 487 M CA 1.188 56.474 55.300 -0.023 0.000 0.673 487 M CB -2.578 30.018 32.600 -0.007 0.000 2.440 487 M HN 0.507 nan 8.290 nan 0.000 0.437 488 A N -0.794 121.910 122.820 -0.193 0.000 2.024 488 A HA -0.118 4.196 4.320 -0.011 0.000 0.220 488 A C 1.414 178.756 177.584 -0.403 0.000 1.164 488 A CA 1.828 53.649 52.037 -0.361 0.000 0.643 488 A CB -0.530 18.120 19.000 -0.582 0.000 0.806 488 A HN 0.651 nan 8.150 nan 0.000 0.451 489 Y N -0.949 119.306 120.300 -0.074 0.000 2.457 489 Y HA 0.527 5.072 4.550 -0.009 0.000 0.263 489 Y C 1.469 177.339 175.900 -0.050 0.000 1.164 489 Y CA -0.282 57.778 58.100 -0.066 0.000 1.274 489 Y CB -0.294 38.120 38.460 -0.075 0.000 1.097 489 Y HN 0.341 nan 8.280 nan 0.000 0.523 490 A N 0.000 122.861 122.820 0.068 0.000 2.254 490 A HA 0.000 4.313 4.320 -0.011 0.000 0.244 490 A CA 0.000 52.060 52.037 0.038 0.000 0.836 490 A CB 0.000 19.032 19.000 0.053 0.000 0.831 490 A HN 0.000 nan 8.150 nan 0.000 0.486