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 3k5z_1_A DATA FIRST_RESID 168 DATA SEQUENCE LPTWSLXXXX XXRSRLSLSE VLDSGDLMKF AVDKTGCQFL EKAVKGSLTS DATA SEQUENCE YQKFQLFEQV IGRKDDFLKL STNIFGNYLV QSVIGISLAT NDDGYTKRQE DATA SEQUENCE KLKNFISSQM TDMCLDKFAC RVIQSSLQNM DLSLACKLVQ ALPRDARLIA DATA SEQUENCE ICVDQNANHV IQKVVAVIPL KNWEFIVDFV ATPEHLRQIC SDKYGCRVVQ DATA SEQUENCE TIIEKLTADS MNVDLTSAAQ NLRERALQRL MTSVTNRCQE LATNEYANYI DATA SEQUENCE IQHIVSNDDL AVYRECIIEK CLMRNLLSLS QEKFASHVVE KAFLHAPLEL DATA SEQUENCE LAEMMDEIFD GYIPHPDTGK DALDIMMFHQ FGNYVVQCML TICCDAVSGR DATA SEQUENCE RQTKEGGYDH AISFQDWLKK LHSRVTKERH RLSRFSSGKK MIETLANLRS 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 168 L HA 0.000 nan 4.340 nan 0.000 0.249 168 L C 0.000 176.609 176.870 -0.435 0.000 1.165 168 L CA 0.000 54.547 54.840 -0.489 0.000 0.813 168 L CB 0.000 41.732 42.059 -0.545 0.000 0.961 169 P HA 0.009 nan 4.420 nan 0.000 0.266 169 P C 0.386 177.366 177.300 -0.533 0.000 1.195 169 P CA 0.051 62.873 63.100 -0.462 0.000 0.768 169 P CB 1.165 32.517 31.700 -0.580 0.000 0.838 170 T N 1.704 116.097 114.554 -0.268 0.000 2.788 170 T HA -0.094 4.254 4.350 -0.003 0.000 0.268 170 T C 1.451 176.065 174.700 -0.143 0.000 1.044 170 T CA 1.190 63.188 62.100 -0.170 0.000 1.139 170 T CB -0.492 68.348 68.868 -0.047 0.000 0.867 170 T HN 0.628 nan 8.240 nan 0.000 0.454 171 W N 1.628 122.929 121.300 0.003 0.000 2.389 171 W HA -0.075 4.584 4.660 -0.003 0.000 0.267 171 W C 1.742 178.274 176.519 0.022 0.000 1.219 171 W CA 1.088 58.442 57.345 0.015 0.000 1.189 171 W CB -0.999 28.479 29.460 0.029 0.000 1.129 171 W HN 0.497 nan 8.180 nan 0.000 0.581 172 S N -0.078 115.216 115.700 -0.678 0.000 2.512 172 S HA 0.172 4.640 4.470 -0.003 0.000 0.216 172 S C 1.029 175.431 174.600 -0.329 0.000 1.006 172 S CA -0.448 57.361 58.200 -0.652 0.000 0.915 172 S CB -0.387 62.089 63.200 -1.207 0.000 0.824 172 S HN 0.149 nan 8.310 nan 0.000 0.497 181 S N 0.438 116.106 115.700 -0.053 0.000 2.767 181 S HA 0.479 4.947 4.470 -0.003 0.000 0.300 181 S C -0.286 174.297 174.600 -0.029 0.000 1.123 181 S CA -0.841 57.333 58.200 -0.044 0.000 0.992 181 S CB 1.161 64.349 63.200 -0.019 0.000 1.138 181 S HN 0.647 nan 8.310 nan 0.000 0.550 182 R N 0.127 120.625 120.500 -0.003 0.000 3.264 182 R HA -0.192 4.146 4.340 -0.003 0.000 0.251 182 R C -1.534 174.775 176.300 0.015 0.000 0.971 182 R CA 0.047 56.159 56.100 0.020 0.000 0.658 182 R CB -1.644 28.667 30.300 0.018 0.000 1.095 182 R HN 0.466 nan 8.270 nan 0.000 0.443 183 L N 1.057 122.269 121.223 -0.018 0.000 2.325 183 L HA 0.478 4.816 4.340 -0.003 0.000 0.278 183 L C 0.227 177.171 176.870 0.123 0.000 1.023 183 L CA 0.097 54.910 54.840 -0.046 0.000 0.811 183 L CB 1.850 43.709 42.059 -0.334 0.000 1.249 183 L HN 0.344 nan 8.230 nan 0.000 0.431 184 S N 3.447 119.237 115.700 0.150 0.000 2.617 184 S HA 0.296 4.764 4.470 -0.003 0.000 0.283 184 S C 0.711 175.466 174.600 0.259 0.000 1.189 184 S CA -0.635 57.682 58.200 0.195 0.000 1.036 184 S CB 1.318 64.574 63.200 0.093 0.000 1.014 184 S HN 0.718 nan 8.310 nan 0.000 0.522 185 L N 2.782 124.105 121.223 0.165 0.000 2.093 185 L HA 0.085 4.423 4.340 -0.003 0.000 0.208 185 L C 2.384 179.267 176.870 0.021 0.000 1.085 185 L CA 1.868 56.741 54.840 0.054 0.000 0.755 185 L CB -1.181 40.827 42.059 -0.086 0.000 0.904 185 L HN 0.842 nan 8.230 nan 0.000 0.435 186 S N -0.499 115.213 115.700 0.019 0.000 2.399 186 S HA -0.174 4.294 4.470 -0.003 0.000 0.231 186 S C 1.765 176.361 174.600 -0.006 0.000 1.022 186 S CA 1.259 59.462 58.200 0.006 0.000 0.983 186 S CB -0.232 62.981 63.200 0.022 0.000 0.803 186 S HN 0.534 nan 8.310 nan 0.000 0.480 187 E N 0.489 120.688 120.200 -0.003 0.000 2.023 187 E HA -0.147 4.201 4.350 -0.003 0.000 0.196 187 E C 2.118 178.686 176.600 -0.054 0.000 1.003 187 E CA 1.547 57.906 56.400 -0.068 0.000 0.809 187 E CB -0.242 29.445 29.700 -0.021 0.000 0.755 187 E HN 0.258 nan 8.360 nan 0.000 0.449 188 V N 1.450 121.395 119.914 0.052 0.000 2.332 188 V HA -0.278 3.840 4.120 -0.003 0.000 0.248 188 V C 2.349 178.464 176.094 0.035 0.000 1.055 188 V CA 1.572 63.898 62.300 0.043 0.000 1.038 188 V CB -0.482 31.215 31.823 -0.210 0.000 0.651 188 V HN 0.278 nan 8.190 nan 0.000 0.450 189 L N -0.333 120.885 121.223 -0.008 0.000 2.093 189 L HA -0.141 4.197 4.340 -0.003 0.000 0.208 189 L C 2.259 179.125 176.870 -0.006 0.000 1.085 189 L CA 1.405 56.232 54.840 -0.021 0.000 0.755 189 L CB -0.636 41.379 42.059 -0.073 0.000 0.904 189 L HN 0.326 nan 8.230 nan 0.000 0.435 190 D N -0.699 119.692 120.400 -0.015 0.000 2.269 190 D HA -0.112 4.527 4.640 -0.003 0.000 0.208 190 D C 2.332 178.612 176.300 -0.034 0.000 0.963 190 D CA 1.379 55.373 54.000 -0.012 0.000 0.864 190 D CB 0.050 40.832 40.800 -0.029 0.000 0.936 190 D HN 0.309 nan 8.370 nan 0.000 0.505 191 S N -0.910 114.761 115.700 -0.048 0.000 2.489 191 S HA 0.151 4.619 4.470 -0.003 0.000 0.228 191 S C 1.880 176.527 174.600 0.078 0.000 0.995 191 S CA 0.854 59.013 58.200 -0.067 0.000 0.934 191 S CB 0.152 63.282 63.200 -0.117 0.000 0.771 191 S HN 0.284 nan 8.310 nan 0.000 0.522 192 G N 1.205 110.069 108.800 0.107 0.000 2.179 192 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.260 192 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.260 192 G C 0.228 175.235 174.900 0.178 0.000 0.977 192 G CA 0.359 45.531 45.100 0.120 0.000 0.641 192 G HN 0.556 nan 8.290 nan 0.000 0.533 193 D N 0.345 120.914 120.400 0.282 0.000 2.388 193 D HA 0.166 4.804 4.640 -0.003 0.000 0.221 193 D C 2.262 178.802 176.300 0.400 0.000 1.133 193 D CA -0.352 53.859 54.000 0.352 0.000 0.831 193 D CB 0.280 41.401 40.800 0.535 0.000 0.962 193 D HN 0.320 nan 8.370 nan 0.000 0.502 194 L N 0.732 122.135 121.223 0.301 0.000 1.997 194 L HA -0.203 4.135 4.340 -0.003 0.000 0.216 194 L C 1.786 178.818 176.870 0.270 0.000 1.074 194 L CA 1.645 56.649 54.840 0.274 0.000 0.763 194 L CB -0.502 41.642 42.059 0.142 0.000 0.890 194 L HN 0.019 nan 8.230 nan 0.000 0.434 195 M N -0.132 119.575 119.600 0.177 0.000 2.260 195 M HA -0.249 4.229 4.480 -0.003 0.000 0.261 195 M C 2.068 178.435 176.300 0.111 0.000 1.066 195 M CA 1.590 56.965 55.300 0.125 0.000 1.082 195 M CB -1.036 31.615 32.600 0.085 0.000 1.388 195 M HN 0.353 nan 8.290 nan 0.000 0.419 196 K N -1.001 119.466 120.400 0.113 0.000 2.103 196 K HA -0.060 4.258 4.320 -0.003 0.000 0.204 196 K C 1.911 178.472 176.600 -0.064 0.000 1.052 196 K CA 1.002 57.283 56.287 -0.009 0.000 0.945 196 K CB -0.165 32.278 32.500 -0.094 0.000 0.722 196 K HN 0.181 nan 8.250 nan 0.000 0.443 197 F N 1.185 121.150 119.950 0.027 0.000 2.163 197 F HA -0.099 4.426 4.527 -0.002 0.000 0.297 197 F C 2.477 178.301 175.800 0.039 0.000 1.094 197 F CA 1.098 59.116 58.000 0.029 0.000 1.290 197 F CB -0.368 38.685 39.000 0.089 0.000 1.017 197 F HN -0.003 nan 8.300 nan 0.000 0.483 198 A N -0.133 122.838 122.820 0.250 0.000 2.067 198 A HA -0.094 4.224 4.320 -0.003 0.000 0.219 198 A C 1.968 179.648 177.584 0.160 0.000 1.158 198 A CA 1.760 53.903 52.037 0.176 0.000 0.661 198 A CB -1.114 17.972 19.000 0.142 0.000 0.801 198 A HN 0.299 nan 8.150 nan 0.000 0.452 199 V N -2.741 117.254 119.914 0.135 0.000 3.621 199 V HA 0.235 4.353 4.120 -0.003 0.000 0.285 199 V C 0.086 176.331 176.094 0.251 0.000 1.346 199 V CA 0.350 62.757 62.300 0.177 0.000 1.104 199 V CB -0.585 31.286 31.823 0.080 0.000 0.913 199 V HN 0.339 nan 8.190 nan 0.000 0.432 200 D N 0.444 120.895 120.400 0.085 0.000 2.175 200 D HA 0.258 4.896 4.640 -0.003 0.000 0.248 200 D C 1.143 177.223 176.300 -0.366 0.000 1.047 200 D CA -0.425 53.539 54.000 -0.060 0.000 0.883 200 D CB 1.992 42.709 40.800 -0.138 0.000 1.180 200 D HN 0.073 nan 8.370 nan 0.000 0.438 201 K N 1.259 121.235 120.400 -0.708 0.000 1.991 201 K HA -0.159 4.159 4.320 -0.003 0.000 0.212 201 K C 1.430 177.717 176.600 -0.521 0.000 1.049 201 K CA 1.739 57.325 56.287 -1.168 0.000 0.932 201 K CB -0.072 31.925 32.500 -0.839 0.000 0.717 201 K HN 0.510 nan 8.250 nan 0.000 0.441 202 T N -0.078 114.302 114.554 -0.291 0.000 2.746 202 T HA -0.095 4.254 4.350 -0.003 0.000 0.267 202 T C 1.767 176.450 174.700 -0.029 0.000 1.039 202 T CA 1.306 63.319 62.100 -0.144 0.000 1.142 202 T CB -0.588 68.210 68.868 -0.116 0.000 0.866 202 T HN 0.535 nan 8.240 nan 0.000 0.444 203 G N 0.107 108.904 108.800 -0.005 0.000 2.459 203 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.217 203 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.217 203 G C 1.968 177.020 174.900 0.255 0.000 1.183 203 G CA 1.005 46.259 45.100 0.257 0.000 0.776 203 G HN 0.558 nan 8.290 nan 0.000 0.552 204 C N -0.053 119.281 119.300 0.057 0.000 2.435 204 C HA 0.029 4.487 4.460 -0.003 0.000 0.279 204 C C 2.799 177.788 174.990 -0.002 0.000 1.321 204 C CA 1.360 60.402 59.018 0.040 0.000 1.752 204 C CB -0.857 26.888 27.740 0.008 0.000 1.959 204 C HN 0.616 nan 8.230 nan 0.000 0.500 205 Q N -1.034 118.738 119.800 -0.047 0.000 2.170 205 Q HA -0.211 4.127 4.340 -0.003 0.000 0.203 205 Q C 1.950 177.969 176.000 0.031 0.000 0.976 205 Q CA 1.850 57.625 55.803 -0.046 0.000 0.858 205 Q CB -0.316 28.379 28.738 -0.071 0.000 0.907 205 Q HN 0.773 nan 8.270 nan 0.000 0.433 206 F N 0.531 120.458 119.950 -0.038 0.000 2.128 206 F HA -0.128 4.397 4.527 -0.004 0.000 0.295 206 F C 1.587 177.366 175.800 -0.035 0.000 1.100 206 F CA 1.192 59.176 58.000 -0.026 0.000 1.260 206 F CB -0.310 38.692 39.000 0.003 0.000 1.009 206 F HN 0.015 nan 8.300 nan 0.000 0.476 207 L N 0.198 121.259 121.223 -0.270 0.000 2.042 207 L HA -0.195 4.143 4.340 -0.003 0.000 0.210 207 L C 2.564 179.276 176.870 -0.262 0.000 1.076 207 L CA 1.408 56.033 54.840 -0.359 0.000 0.749 207 L CB -0.863 41.141 42.059 -0.092 0.000 0.893 207 L HN 0.138 nan 8.230 nan 0.000 0.432 208 E N 0.249 120.363 120.200 -0.143 0.000 2.110 208 E HA -0.237 4.111 4.350 -0.003 0.000 0.193 208 E C 2.099 178.627 176.600 -0.120 0.000 0.988 208 E CA 1.137 57.480 56.400 -0.095 0.000 0.804 208 E CB 0.017 29.679 29.700 -0.064 0.000 0.745 208 E HN 0.263 nan 8.360 nan 0.000 0.458 209 K N 0.787 121.093 120.400 -0.157 0.000 2.031 209 K HA 0.008 4.327 4.320 -0.003 0.000 0.205 209 K C 1.910 178.397 176.600 -0.188 0.000 1.049 209 K CA 1.270 57.473 56.287 -0.139 0.000 0.939 209 K CB -0.334 32.104 32.500 -0.103 0.000 0.717 209 K HN 0.049 nan 8.250 nan 0.000 0.438 210 A N -0.039 122.576 122.820 -0.342 0.000 1.930 210 A HA -0.080 4.238 4.320 -0.003 0.000 0.217 210 A C 2.220 179.672 177.584 -0.219 0.000 1.175 210 A CA 1.608 53.433 52.037 -0.354 0.000 0.627 210 A CB -0.610 17.993 19.000 -0.663 0.000 0.815 210 A HN 0.135 nan 8.150 nan 0.000 0.443 211 V N -0.084 119.712 119.914 -0.196 0.000 2.809 211 V HA -0.154 3.964 4.120 -0.003 0.000 0.256 211 V C 2.174 178.224 176.094 -0.074 0.000 1.080 211 V CA 1.891 64.118 62.300 -0.122 0.000 1.102 211 V CB -0.483 31.283 31.823 -0.094 0.000 0.705 211 V HN 0.515 nan 8.190 nan 0.000 0.475 212 K N -0.030 120.327 120.400 -0.071 0.000 2.418 212 K HA 0.105 4.423 4.320 -0.003 0.000 0.195 212 K C 1.270 177.848 176.600 -0.037 0.000 1.035 212 K CA 0.468 56.731 56.287 -0.040 0.000 1.003 212 K CB 0.069 32.547 32.500 -0.036 0.000 0.793 212 K HN 0.553 nan 8.250 nan 0.000 0.494 213 G N 0.460 109.228 108.800 -0.053 0.000 2.508 213 G HA2 0.075 4.033 3.960 -0.003 0.000 0.278 213 G HA3 0.075 4.033 3.960 -0.003 0.000 0.278 213 G C -0.525 174.358 174.900 -0.030 0.000 1.389 213 G CA -0.603 44.473 45.100 -0.040 0.000 1.050 213 G HN 0.033 nan 8.290 nan 0.000 0.522 214 S N -0.487 115.200 115.700 -0.022 0.000 2.531 214 S HA 0.382 4.850 4.470 -0.003 0.000 0.279 214 S C -0.148 174.438 174.600 -0.023 0.000 1.305 214 S CA -0.104 58.087 58.200 -0.014 0.000 1.058 214 S CB 0.465 63.661 63.200 -0.007 0.000 0.899 214 S HN 0.334 nan 8.310 nan 0.000 0.493 215 L N 2.978 124.188 121.223 -0.021 0.000 2.365 215 L HA 0.472 4.810 4.340 -0.003 0.000 0.273 215 L C 0.807 177.668 176.870 -0.016 0.000 1.000 215 L CA -0.849 53.970 54.840 -0.035 0.000 0.819 215 L CB 2.092 44.114 42.059 -0.062 0.000 1.284 215 L HN 0.687 nan 8.230 nan 0.000 0.418 216 T N -1.937 112.612 114.554 -0.008 0.000 2.816 216 T HA 0.063 4.411 4.350 -0.003 0.000 0.282 216 T C 1.231 175.945 174.700 0.023 0.000 0.993 216 T CA -0.024 62.086 62.100 0.018 0.000 0.994 216 T CB 1.605 70.496 68.868 0.038 0.000 1.025 216 T HN 0.579 nan 8.240 nan 0.000 0.529 217 S N -0.186 115.547 115.700 0.055 0.000 2.370 217 S HA -0.196 4.272 4.470 -0.003 0.000 0.226 217 S C 1.659 176.334 174.600 0.126 0.000 1.033 217 S CA 1.328 59.578 58.200 0.084 0.000 1.011 217 S CB -0.966 62.286 63.200 0.087 0.000 0.852 217 S HN 0.740 nan 8.310 nan 0.000 0.457 218 Y N 1.845 122.137 120.300 -0.014 0.000 2.263 218 Y HA 0.031 4.579 4.550 -0.003 0.000 0.292 218 Y C 2.396 178.309 175.900 0.023 0.000 1.130 218 Y CA 1.719 59.819 58.100 0.001 0.000 1.179 218 Y CB -0.680 37.752 38.460 -0.046 0.000 0.998 218 Y HN 0.407 nan 8.280 nan 0.000 0.532 219 Q N 0.089 119.844 119.800 -0.075 0.000 2.096 219 Q HA -0.236 4.102 4.340 -0.003 0.000 0.204 219 Q C 2.122 177.945 176.000 -0.294 0.000 0.982 219 Q CA 2.072 57.762 55.803 -0.187 0.000 0.850 219 Q CB -0.180 28.494 28.738 -0.107 0.000 0.901 219 Q HN 0.455 nan 8.270 nan 0.000 0.422 220 K N -0.010 120.196 120.400 -0.322 0.000 2.057 220 K HA -0.150 4.168 4.320 -0.003 0.000 0.207 220 K C 1.864 177.885 176.600 -0.965 0.000 1.049 220 K CA 1.134 56.980 56.287 -0.734 0.000 0.931 220 K CB -0.258 31.855 32.500 -0.646 0.000 0.714 220 K HN 0.089 nan 8.250 nan 0.000 0.440 221 F N 2.637 122.267 119.950 -0.532 0.000 2.095 221 F HA -0.272 4.254 4.527 -0.003 0.000 0.298 221 F C 2.280 177.913 175.800 -0.277 0.000 1.104 221 F CA 1.706 59.551 58.000 -0.258 0.000 1.232 221 F CB -0.039 38.913 39.000 -0.080 0.000 0.987 221 F HN 0.049 nan 8.300 nan 0.000 0.475 222 Q N -0.087 119.542 119.800 -0.285 0.000 2.119 222 Q HA -0.152 4.186 4.340 -0.003 0.000 0.201 222 Q C 2.363 178.236 176.000 -0.212 0.000 0.972 222 Q CA 1.600 57.240 55.803 -0.271 0.000 0.847 222 Q CB -0.245 28.282 28.738 -0.352 0.000 0.903 222 Q HN 0.469 nan 8.270 nan 0.000 0.433 223 L N -0.332 120.726 121.223 -0.275 0.000 2.017 223 L HA -0.192 4.146 4.340 -0.003 0.000 0.208 223 L C 2.161 179.009 176.870 -0.036 0.000 1.073 223 L CA 0.979 55.713 54.840 -0.176 0.000 0.745 223 L CB -0.427 41.485 42.059 -0.245 0.000 0.894 223 L HN 0.199 nan 8.230 nan 0.000 0.432 224 F N 0.379 120.254 119.950 -0.125 0.000 2.091 224 F HA -0.245 4.280 4.527 -0.004 0.000 0.299 224 F C 2.739 178.443 175.800 -0.161 0.000 1.103 224 F CA 1.120 59.027 58.000 -0.154 0.000 1.228 224 F CB -0.975 37.892 39.000 -0.222 0.000 0.984 224 F HN 0.124 nan 8.300 nan 0.000 0.477 225 E N -0.013 120.160 120.200 -0.045 0.000 2.106 225 E HA -0.161 4.187 4.350 -0.003 0.000 0.192 225 E C 2.158 178.763 176.600 0.009 0.000 0.984 225 E CA 1.006 57.361 56.400 -0.074 0.000 0.806 225 E CB -0.420 29.186 29.700 -0.157 0.000 0.750 225 E HN 0.581 nan 8.360 nan 0.000 0.458 226 Q N -0.181 119.628 119.800 0.014 0.000 2.250 226 Q HA 0.029 4.367 4.340 -0.003 0.000 0.200 226 Q C 2.126 178.176 176.000 0.083 0.000 0.941 226 Q CA 0.585 56.414 55.803 0.043 0.000 0.872 226 Q CB 0.637 29.391 28.738 0.027 0.000 0.965 226 Q HN 0.064 nan 8.270 nan 0.000 0.480 227 V N 0.651 120.628 119.914 0.105 0.000 2.788 227 V HA 0.015 4.133 4.120 -0.003 0.000 0.241 227 V C 1.569 177.812 176.094 0.247 0.000 1.083 227 V CA 0.980 63.372 62.300 0.153 0.000 1.103 227 V CB 0.307 32.210 31.823 0.133 0.000 0.800 227 V HN 0.380 nan 8.190 nan 0.000 0.476 228 I N -2.460 118.235 120.570 0.208 0.000 3.658 228 I HA 0.569 4.738 4.170 -0.003 0.000 0.328 228 I C 1.185 177.385 176.117 0.138 0.000 1.567 228 I CA 0.384 61.798 61.300 0.189 0.000 1.078 228 I CB 0.262 38.298 38.000 0.061 0.000 1.267 228 I HN 0.043 nan 8.210 nan 0.000 0.495 229 G N 1.320 110.221 108.800 0.168 0.000 2.673 229 G HA2 0.283 4.241 3.960 -0.003 0.000 0.208 229 G HA3 0.283 4.241 3.960 -0.003 0.000 0.208 229 G C 0.646 175.702 174.900 0.260 0.000 1.128 229 G CA -0.297 44.888 45.100 0.142 0.000 0.805 229 G HN 0.264 nan 8.290 nan 0.000 0.526 230 R N 0.425 121.030 120.500 0.175 0.000 2.437 230 R HA 0.374 4.712 4.340 -0.003 0.000 0.310 230 R C 0.779 176.910 176.300 -0.281 0.000 0.955 230 R CA -0.580 55.537 56.100 0.029 0.000 0.851 230 R CB 2.201 32.510 30.300 0.016 0.000 1.161 230 R HN 0.077 nan 8.270 nan 0.000 0.446 231 K N 2.043 121.964 120.400 -0.798 0.000 2.107 231 K HA -0.274 4.044 4.320 -0.003 0.000 0.211 231 K C 0.684 177.038 176.600 -0.410 0.000 1.049 231 K CA 2.607 58.162 56.287 -1.220 0.000 0.927 231 K CB 0.151 32.121 32.500 -0.883 0.000 0.714 231 K HN 0.655 nan 8.250 nan 0.000 0.452 232 D N -0.024 120.244 120.400 -0.219 0.000 2.120 232 D HA -0.144 4.495 4.640 -0.003 0.000 0.202 232 D C 1.397 177.663 176.300 -0.058 0.000 0.972 232 D CA 1.160 55.095 54.000 -0.107 0.000 0.837 232 D CB -0.658 40.099 40.800 -0.072 0.000 0.989 232 D HN 0.175 nan 8.370 nan 0.000 0.469 233 D N -0.520 119.866 120.400 -0.024 0.000 2.178 233 D HA -0.116 4.522 4.640 -0.003 0.000 0.201 233 D C 1.594 177.917 176.300 0.039 0.000 0.980 233 D CA 0.491 54.499 54.000 0.014 0.000 0.842 233 D CB -0.493 40.333 40.800 0.043 0.000 0.948 233 D HN 0.229 nan 8.370 nan 0.000 0.472 234 F N 0.914 120.812 119.950 -0.086 0.000 2.134 234 F HA -0.159 4.367 4.527 -0.002 0.000 0.299 234 F C 1.860 177.631 175.800 -0.048 0.000 1.097 234 F CA 0.870 58.844 58.000 -0.044 0.000 1.264 234 F CB -0.219 38.758 39.000 -0.039 0.000 1.001 234 F HN -0.128 nan 8.300 nan 0.000 0.479 235 L N 1.027 122.123 121.223 -0.211 0.000 2.046 235 L HA -0.169 4.169 4.340 -0.003 0.000 0.208 235 L C 2.518 179.260 176.870 -0.213 0.000 1.077 235 L CA 1.816 56.495 54.840 -0.269 0.000 0.747 235 L CB -1.306 40.685 42.059 -0.113 0.000 0.896 235 L HN 0.212 nan 8.230 nan 0.000 0.432 236 K N -0.758 119.563 120.400 -0.132 0.000 2.097 236 K HA -0.132 4.186 4.320 -0.003 0.000 0.205 236 K C 2.042 178.581 176.600 -0.102 0.000 1.050 236 K CA 1.137 57.370 56.287 -0.091 0.000 0.938 236 K CB 0.006 32.477 32.500 -0.049 0.000 0.718 236 K HN 0.272 nan 8.250 nan 0.000 0.442 237 L N 0.002 121.152 121.223 -0.121 0.000 2.162 237 L HA -0.062 4.276 4.340 -0.003 0.000 0.205 237 L C 2.381 179.152 176.870 -0.164 0.000 1.086 237 L CA 0.641 55.420 54.840 -0.102 0.000 0.778 237 L CB -0.275 41.757 42.059 -0.046 0.000 0.928 237 L HN 0.125 nan 8.230 nan 0.000 0.446 238 S N -0.224 115.299 115.700 -0.295 0.000 2.383 238 S HA -0.167 4.301 4.470 -0.003 0.000 0.229 238 S C 1.810 176.319 174.600 -0.152 0.000 1.030 238 S CA 2.000 60.012 58.200 -0.312 0.000 1.002 238 S CB -0.330 62.519 63.200 -0.584 0.000 0.829 238 S HN 0.612 nan 8.310 nan 0.000 0.467 239 T N -0.365 114.117 114.554 -0.119 0.000 3.219 239 T HA 0.157 4.505 4.350 -0.003 0.000 0.249 239 T C 0.217 174.936 174.700 0.031 0.000 1.099 239 T CA -0.276 61.831 62.100 0.011 0.000 0.988 239 T CB -0.335 68.522 68.868 -0.019 0.000 0.999 239 T HN 0.207 nan 8.240 nan 0.000 0.550 240 N N 0.836 119.450 118.700 -0.142 0.000 2.430 240 N HA 0.268 5.006 4.740 -0.003 0.000 0.292 240 N C 0.914 175.981 175.510 -0.738 0.000 1.051 240 N CA -0.441 52.416 53.050 -0.322 0.000 0.917 240 N CB 1.843 40.218 38.487 -0.186 0.000 1.164 240 N HN 0.171 nan 8.380 nan 0.000 0.484 241 I N 2.776 122.611 120.570 -1.224 0.000 2.248 241 I HA -0.260 3.908 4.170 -0.003 0.000 0.248 241 I C 0.551 176.169 176.117 -0.832 0.000 1.107 241 I CA 1.689 61.961 61.300 -1.714 0.000 1.373 241 I CB 0.070 37.209 38.000 -1.434 0.000 1.055 241 I HN 0.473 nan 8.210 nan 0.000 0.418 242 F N 0.388 120.193 119.950 -0.242 0.000 2.437 242 F HA 0.286 4.812 4.527 -0.001 0.000 0.288 242 F C 2.507 178.328 175.800 0.035 0.000 1.085 242 F CA 0.595 58.582 58.000 -0.021 0.000 1.430 242 F CB -1.553 37.424 39.000 -0.039 0.000 1.120 242 F HN -0.014 nan 8.300 nan 0.000 0.556 243 G N 1.100 109.960 108.800 0.100 0.000 2.450 243 G HA2 -0.367 3.591 3.960 -0.003 0.000 0.220 243 G HA3 -0.367 3.591 3.960 -0.003 0.000 0.220 243 G C 1.352 176.264 174.900 0.020 0.000 1.130 243 G CA 1.364 46.498 45.100 0.057 0.000 0.760 243 G HN 0.535 nan 8.290 nan 0.000 0.557 244 N N -0.825 117.833 118.700 -0.070 0.000 2.223 244 N HA -0.144 4.594 4.740 -0.003 0.000 0.185 244 N C 1.806 177.250 175.510 -0.110 0.000 1.016 244 N CA 1.270 54.241 53.050 -0.132 0.000 0.863 244 N CB -0.572 37.799 38.487 -0.194 0.000 0.983 244 N HN 0.423 nan 8.380 nan 0.000 0.429 245 Y N -0.152 120.154 120.300 0.010 0.000 2.242 245 Y HA 0.003 4.551 4.550 -0.004 0.000 0.291 245 Y C 2.126 178.043 175.900 0.028 0.000 1.137 245 Y CA 0.624 58.739 58.100 0.026 0.000 1.181 245 Y CB -0.364 38.117 38.460 0.035 0.000 0.989 245 Y HN 0.137 nan 8.280 nan 0.000 0.527 246 L N -0.679 120.655 121.223 0.184 0.000 2.056 246 L HA -0.136 4.202 4.340 -0.003 0.000 0.207 246 L C 2.166 179.097 176.870 0.102 0.000 1.078 246 L CA 1.308 56.219 54.840 0.118 0.000 0.749 246 L CB -0.760 41.360 42.059 0.101 0.000 0.901 246 L HN 0.030 nan 8.230 nan 0.000 0.433 247 V N -0.400 119.566 119.914 0.088 0.000 2.332 247 V HA -0.349 3.769 4.120 -0.003 0.000 0.248 247 V C 2.522 178.683 176.094 0.111 0.000 1.055 247 V CA 2.101 64.467 62.300 0.111 0.000 1.038 247 V CB -0.765 31.094 31.823 0.060 0.000 0.651 247 V HN 0.565 nan 8.190 nan 0.000 0.450 248 Q N -0.386 119.457 119.800 0.072 0.000 2.119 248 Q HA -0.151 4.187 4.340 -0.003 0.000 0.201 248 Q C 2.516 178.562 176.000 0.076 0.000 0.972 248 Q CA 1.800 57.640 55.803 0.062 0.000 0.847 248 Q CB -0.268 28.487 28.738 0.028 0.000 0.903 248 Q HN 0.575 nan 8.270 nan 0.000 0.433 249 S N 0.227 115.980 115.700 0.088 0.000 2.368 249 S HA -0.100 4.369 4.470 -0.003 0.000 0.224 249 S C 2.096 176.749 174.600 0.088 0.000 1.029 249 S CA 1.041 59.288 58.200 0.079 0.000 0.988 249 S CB -0.076 63.165 63.200 0.068 0.000 0.838 249 S HN 0.145 nan 8.310 nan 0.000 0.462 250 V N 1.855 121.833 119.914 0.107 0.000 2.453 250 V HA -0.076 4.042 4.120 -0.003 0.000 0.247 250 V C 1.990 178.179 176.094 0.158 0.000 1.048 250 V CA 1.169 63.562 62.300 0.154 0.000 1.049 250 V CB -0.610 31.313 31.823 0.167 0.000 0.672 250 V HN 0.435 nan 8.190 nan 0.000 0.457 251 I N 0.908 121.538 120.570 0.100 0.000 2.208 251 I HA -0.192 3.976 4.170 -0.003 0.000 0.245 251 I C 2.616 178.747 176.117 0.023 0.000 1.097 251 I CA 1.768 63.087 61.300 0.031 0.000 1.363 251 I CB -0.909 37.115 38.000 0.041 0.000 1.051 251 I HN 0.412 nan 8.210 nan 0.000 0.413 252 G N 1.166 109.998 108.800 0.054 0.000 2.440 252 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.218 252 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.218 252 G C 1.673 176.620 174.900 0.080 0.000 1.154 252 G CA 0.824 45.958 45.100 0.055 0.000 0.767 252 G HN 0.346 nan 8.290 nan 0.000 0.552 253 I N 0.562 121.207 120.570 0.126 0.000 2.252 253 I HA -0.130 4.038 4.170 -0.003 0.000 0.245 253 I C 2.990 179.266 176.117 0.264 0.000 1.102 253 I CA 1.150 62.567 61.300 0.194 0.000 1.385 253 I CB -0.217 37.908 38.000 0.209 0.000 1.064 253 I HN 0.260 nan 8.210 nan 0.000 0.414 254 S N 1.146 116.948 115.700 0.169 0.000 2.370 254 S HA -0.149 4.319 4.470 -0.003 0.000 0.226 254 S C 2.067 176.554 174.600 -0.189 0.000 1.033 254 S CA 1.407 59.437 58.200 -0.284 0.000 1.011 254 S CB -0.311 62.523 63.200 -0.610 0.000 0.852 254 S HN 0.352 nan 8.310 nan 0.000 0.457 255 L N 0.793 121.962 121.223 -0.090 0.000 2.201 255 L HA 0.016 4.354 4.340 -0.003 0.000 0.212 255 L C 2.713 179.698 176.870 0.193 0.000 1.105 255 L CA 1.053 55.906 54.840 0.020 0.000 0.775 255 L CB -0.511 41.557 42.059 0.016 0.000 0.913 255 L HN 0.416 nan 8.230 nan 0.000 0.440 256 A N -1.256 121.649 122.820 0.142 0.000 2.208 256 A HA 0.020 4.338 4.320 -0.003 0.000 0.209 256 A C 0.989 178.673 177.584 0.166 0.000 1.161 256 A CA 0.562 52.683 52.037 0.140 0.000 0.782 256 A CB -0.296 18.767 19.000 0.106 0.000 0.816 256 A HN 0.265 nan 8.150 nan 0.000 0.477 257 T N 1.745 116.434 114.554 0.226 0.000 3.029 257 T HA 0.184 4.532 4.350 -0.003 0.000 0.346 257 T C -0.017 174.849 174.700 0.276 0.000 1.211 257 T CA -0.552 61.694 62.100 0.244 0.000 1.009 257 T CB 0.102 69.180 68.868 0.350 0.000 1.084 257 T HN 0.277 nan 8.240 nan 0.000 0.536 258 N N 3.857 122.646 118.700 0.148 0.000 2.652 258 N HA 0.015 4.753 4.740 -0.003 0.000 0.259 258 N C 0.464 176.001 175.510 0.045 0.000 1.240 258 N CA -0.018 53.041 53.050 0.014 0.000 0.951 258 N CB 0.253 38.663 38.487 -0.129 0.000 1.281 258 N HN 0.717 nan 8.380 nan 0.000 0.507 259 D N -0.533 119.952 120.400 0.142 0.000 2.398 259 D HA -0.027 4.611 4.640 -0.003 0.000 0.264 259 D C 0.651 177.023 176.300 0.120 0.000 1.263 259 D CA -0.315 53.762 54.000 0.129 0.000 1.037 259 D CB 0.572 41.480 40.800 0.180 0.000 1.101 259 D HN -0.134 nan 8.370 nan 0.000 0.551 260 D N -1.749 118.717 120.400 0.110 0.000 2.219 260 D HA 0.032 4.670 4.640 -0.003 0.000 0.205 260 D C 1.909 178.273 176.300 0.107 0.000 0.970 260 D CA 1.383 55.437 54.000 0.091 0.000 0.851 260 D CB -0.327 40.520 40.800 0.077 0.000 0.943 260 D HN 0.554 nan 8.370 nan 0.000 0.488 261 G N -1.275 107.604 108.800 0.132 0.000 3.088 261 G HA2 -0.152 3.806 3.960 -0.003 0.000 0.212 261 G HA3 -0.152 3.806 3.960 -0.003 0.000 0.212 261 G C 1.053 175.972 174.900 0.032 0.000 1.173 261 G CA -0.147 45.007 45.100 0.089 0.000 0.779 261 G HN 0.313 nan 8.290 nan 0.000 0.540 262 Y N 1.677 121.940 120.300 -0.061 0.000 2.081 262 Y HA -0.256 4.293 4.550 -0.002 0.000 0.280 262 Y C 2.900 178.721 175.900 -0.132 0.000 1.163 262 Y CA 2.517 60.548 58.100 -0.116 0.000 1.135 262 Y CB -0.261 38.157 38.460 -0.070 0.000 0.970 262 Y HN 0.217 nan 8.280 nan 0.000 0.498 263 T N 0.771 115.430 114.554 0.174 0.000 2.652 263 T HA -0.223 4.126 4.350 -0.003 0.000 0.267 263 T C 1.759 176.402 174.700 -0.094 0.000 1.039 263 T CA 2.065 64.206 62.100 0.068 0.000 1.153 263 T CB -0.285 68.632 68.868 0.082 0.000 0.863 263 T HN 0.309 nan 8.240 nan 0.000 0.428 264 K N 0.622 120.969 120.400 -0.088 0.000 2.063 264 K HA -0.081 4.237 4.320 -0.003 0.000 0.208 264 K C 2.652 179.111 176.600 -0.235 0.000 1.048 264 K CA 1.165 57.372 56.287 -0.134 0.000 0.928 264 K CB -0.144 32.302 32.500 -0.090 0.000 0.713 264 K HN 0.251 nan 8.250 nan 0.000 0.442 265 R N 0.630 120.955 120.500 -0.291 0.000 2.073 265 R HA -0.162 4.176 4.340 -0.003 0.000 0.234 265 R C 2.484 178.515 176.300 -0.448 0.000 1.134 265 R CA 1.496 57.352 56.100 -0.407 0.000 0.952 265 R CB -0.205 29.773 30.300 -0.536 0.000 0.850 265 R HN 0.315 nan 8.270 nan 0.000 0.433 266 Q N 0.396 119.921 119.800 -0.458 0.000 2.172 266 Q HA -0.190 4.148 4.340 -0.003 0.000 0.200 266 Q C 1.872 177.683 176.000 -0.315 0.000 0.964 266 Q CA 1.486 57.040 55.803 -0.415 0.000 0.855 266 Q CB 0.217 28.680 28.738 -0.458 0.000 0.918 266 Q HN 0.188 nan 8.270 nan 0.000 0.444 267 E N 1.003 121.038 120.200 -0.274 0.000 2.072 267 E HA -0.204 4.144 4.350 -0.003 0.000 0.190 267 E C 1.824 178.236 176.600 -0.314 0.000 0.982 267 E CA 1.540 57.804 56.400 -0.226 0.000 0.803 267 E CB -0.133 29.468 29.700 -0.164 0.000 0.755 267 E HN 0.220 nan 8.360 nan 0.000 0.453 268 K N -0.082 120.063 120.400 -0.424 0.000 2.057 268 K HA -0.155 4.163 4.320 -0.003 0.000 0.207 268 K C 2.141 178.151 176.600 -0.982 0.000 1.049 268 K CA 1.364 57.239 56.287 -0.686 0.000 0.931 268 K CB -0.290 31.791 32.500 -0.698 0.000 0.714 268 K HN 0.276 nan 8.250 nan 0.000 0.440 269 L N 2.164 122.941 121.223 -0.743 0.000 2.083 269 L HA -0.165 4.173 4.340 -0.003 0.000 0.209 269 L C 2.380 179.018 176.870 -0.387 0.000 1.083 269 L CA 1.783 56.235 54.840 -0.646 0.000 0.752 269 L CB -0.561 41.229 42.059 -0.448 0.000 0.899 269 L HN 0.161 nan 8.230 nan 0.000 0.433 270 K N -0.343 119.881 120.400 -0.293 0.000 2.057 270 K HA -0.177 4.141 4.320 -0.003 0.000 0.206 270 K C 1.823 178.354 176.600 -0.116 0.000 1.050 270 K CA 1.499 57.691 56.287 -0.157 0.000 0.935 270 K CB -0.298 32.124 32.500 -0.130 0.000 0.715 270 K HN 0.403 nan 8.250 nan 0.000 0.439 271 N N 0.659 119.253 118.700 -0.178 0.000 2.104 271 N HA -0.142 4.596 4.740 -0.003 0.000 0.190 271 N C 1.805 177.364 175.510 0.082 0.000 1.024 271 N CA 1.100 54.102 53.050 -0.078 0.000 0.853 271 N CB -0.463 37.951 38.487 -0.121 0.000 1.008 271 N HN 0.120 nan 8.380 nan 0.000 0.424 272 F N 1.448 121.331 119.950 -0.112 0.000 2.075 272 F HA -0.002 4.524 4.527 -0.001 0.000 0.297 272 F C 2.362 178.192 175.800 0.051 0.000 1.113 272 F CA 0.320 58.280 58.000 -0.068 0.000 1.218 272 F CB -1.080 37.755 39.000 -0.276 0.000 0.984 272 F HN -0.025 nan 8.300 nan 0.000 0.472 273 I N -1.027 119.701 120.570 0.262 0.000 2.252 273 I HA -0.281 3.887 4.170 -0.003 0.000 0.245 273 I C 2.469 178.660 176.117 0.124 0.000 1.102 273 I CA 1.147 62.582 61.300 0.225 0.000 1.385 273 I CB -0.763 37.343 38.000 0.178 0.000 1.064 273 I HN 0.017 nan 8.210 nan 0.000 0.414 274 S N 0.936 116.684 115.700 0.080 0.000 2.359 274 S HA -0.219 4.249 4.470 -0.003 0.000 0.223 274 S C 2.100 176.731 174.600 0.051 0.000 1.039 274 S CA 2.097 60.325 58.200 0.047 0.000 1.042 274 S CB -0.407 62.806 63.200 0.022 0.000 0.915 274 S HN 0.643 nan 8.310 nan 0.000 0.439 275 S N 0.142 115.885 115.700 0.072 0.000 2.547 275 S HA 0.056 4.524 4.470 -0.003 0.000 0.235 275 S C 1.056 175.685 174.600 0.049 0.000 0.980 275 S CA 0.475 58.709 58.200 0.058 0.000 0.941 275 S CB -0.030 63.214 63.200 0.074 0.000 0.763 275 S HN 0.371 nan 8.310 nan 0.000 0.532 276 Q N -0.612 119.225 119.800 0.061 0.000 2.057 276 Q HA 0.354 4.692 4.340 -0.003 0.000 0.216 276 Q C 0.776 176.795 176.000 0.031 0.000 0.788 276 Q CA -0.180 55.649 55.803 0.042 0.000 1.053 276 Q CB 0.290 29.060 28.738 0.054 0.000 1.210 276 Q HN 0.480 nan 8.270 nan 0.000 0.455 277 M N 0.945 120.563 119.600 0.030 0.000 2.151 277 M HA -0.217 4.261 4.480 -0.003 0.000 0.256 277 M C 1.728 178.025 176.300 -0.004 0.000 1.072 277 M CA 2.406 57.716 55.300 0.018 0.000 1.090 277 M CB -0.695 31.913 32.600 0.013 0.000 1.294 277 M HN 0.131 nan 8.290 nan 0.000 0.415 278 T N 0.071 114.617 114.554 -0.013 0.000 2.746 278 T HA -0.142 4.206 4.350 -0.003 0.000 0.267 278 T C 1.281 175.960 174.700 -0.035 0.000 1.039 278 T CA 1.827 63.909 62.100 -0.029 0.000 1.142 278 T CB -0.798 68.052 68.868 -0.029 0.000 0.866 278 T HN 0.510 nan 8.240 nan 0.000 0.444 279 D N 1.118 121.502 120.400 -0.027 0.000 2.117 279 D HA -0.039 4.599 4.640 -0.003 0.000 0.197 279 D C 2.067 178.341 176.300 -0.044 0.000 0.987 279 D CA 1.031 55.011 54.000 -0.034 0.000 0.829 279 D CB -0.268 40.516 40.800 -0.026 0.000 0.961 279 D HN 0.324 nan 8.370 nan 0.000 0.460 280 M N 0.011 119.591 119.600 -0.034 0.000 2.132 280 M HA -0.120 4.358 4.480 -0.003 0.000 0.263 280 M C 2.073 178.338 176.300 -0.058 0.000 1.065 280 M CA 0.841 56.116 55.300 -0.043 0.000 1.122 280 M CB -0.286 32.305 32.600 -0.015 0.000 1.365 280 M HN 0.211 nan 8.290 nan 0.000 0.411 281 C N 0.608 119.877 119.300 -0.053 0.000 2.413 281 C HA -0.139 4.319 4.460 -0.003 0.000 0.276 281 C C 2.616 177.551 174.990 -0.092 0.000 1.236 281 C CA 0.738 59.715 59.018 -0.069 0.000 1.735 281 C CB -1.150 26.552 27.740 -0.065 0.000 2.031 281 C HN 0.520 nan 8.230 nan 0.000 0.474 282 L N 0.251 121.421 121.223 -0.089 0.000 2.362 282 L HA -0.023 4.315 4.340 -0.003 0.000 0.219 282 L C 0.621 177.412 176.870 -0.131 0.000 1.134 282 L CA 0.611 55.388 54.840 -0.104 0.000 0.807 282 L CB -0.617 41.391 42.059 -0.084 0.000 0.927 282 L HN 0.392 nan 8.230 nan 0.000 0.447 283 D N 0.078 120.401 120.400 -0.129 0.000 2.351 283 D HA -0.014 4.624 4.640 -0.003 0.000 0.251 283 D C 1.241 177.385 176.300 -0.260 0.000 1.137 283 D CA -0.044 53.855 54.000 -0.168 0.000 0.879 283 D CB 0.997 41.731 40.800 -0.109 0.000 1.181 283 D HN -0.103 nan 8.370 nan 0.000 0.448 284 K N 2.649 122.787 120.400 -0.437 0.000 2.127 284 K HA -0.204 4.114 4.320 -0.003 0.000 0.208 284 K C 0.821 177.031 176.600 -0.650 0.000 1.047 284 K CA 1.525 57.422 56.287 -0.650 0.000 0.927 284 K CB -0.026 31.866 32.500 -1.013 0.000 0.716 284 K HN 0.519 nan 8.250 nan 0.000 0.450 285 F N -0.664 119.199 119.950 -0.145 0.000 2.383 285 F HA 0.244 4.768 4.527 -0.006 0.000 0.287 285 F C 2.293 177.985 175.800 -0.180 0.000 1.069 285 F CA 0.388 58.282 58.000 -0.177 0.000 1.402 285 F CB -0.748 38.142 39.000 -0.184 0.000 1.116 285 F HN -0.041 nan 8.300 nan 0.000 0.549 286 A N 0.091 122.910 122.820 -0.003 0.000 2.019 286 A HA -0.204 4.115 4.320 -0.003 0.000 0.219 286 A C 2.258 179.800 177.584 -0.071 0.000 1.164 286 A CA 1.566 53.564 52.037 -0.065 0.000 0.644 286 A CB -1.592 17.357 19.000 -0.085 0.000 0.805 286 A HN 0.657 nan 8.150 nan 0.000 0.449 287 C N -0.899 118.348 119.300 -0.088 0.000 2.432 287 C HA 0.037 4.495 4.460 -0.003 0.000 0.282 287 C C 2.468 177.412 174.990 -0.077 0.000 1.388 287 C CA 0.677 59.645 59.018 -0.083 0.000 1.777 287 C CB -1.175 26.502 27.740 -0.105 0.000 1.882 287 C HN 0.510 nan 8.230 nan 0.000 0.520 288 R N 1.153 121.598 120.500 -0.091 0.000 2.115 288 R HA 0.051 4.389 4.340 -0.003 0.000 0.226 288 R C 2.304 178.559 176.300 -0.074 0.000 1.100 288 R CA 1.170 57.211 56.100 -0.098 0.000 0.980 288 R CB -1.022 29.193 30.300 -0.141 0.000 0.875 288 R HN 0.575 nan 8.270 nan 0.000 0.445 289 V N 1.581 121.458 119.914 -0.061 0.000 2.358 289 V HA -0.184 3.934 4.120 -0.003 0.000 0.246 289 V C 2.418 178.522 176.094 0.016 0.000 1.047 289 V CA 1.429 63.718 62.300 -0.019 0.000 1.035 289 V CB -0.398 31.409 31.823 -0.027 0.000 0.658 289 V HN 0.157 nan 8.190 nan 0.000 0.452 290 I N -0.284 120.289 120.570 0.004 0.000 2.163 290 I HA -0.339 3.829 4.170 -0.003 0.000 0.243 290 I C 2.704 178.817 176.117 -0.007 0.000 1.085 290 I CA 1.773 63.079 61.300 0.010 0.000 1.347 290 I CB -0.449 37.547 38.000 -0.006 0.000 1.044 290 I HN 0.366 nan 8.210 nan 0.000 0.408 291 Q N 0.012 119.796 119.800 -0.025 0.000 2.050 291 Q HA -0.224 4.114 4.340 -0.003 0.000 0.202 291 Q C 2.428 178.416 176.000 -0.020 0.000 0.980 291 Q CA 2.101 57.886 55.803 -0.031 0.000 0.840 291 Q CB -0.256 28.457 28.738 -0.043 0.000 0.898 291 Q HN 0.477 nan 8.270 nan 0.000 0.424 292 S N -0.020 115.670 115.700 -0.016 0.000 2.368 292 S HA -0.148 4.320 4.470 -0.003 0.000 0.225 292 S C 2.024 176.626 174.600 0.004 0.000 1.030 292 S CA 1.553 59.750 58.200 -0.005 0.000 0.999 292 S CB -0.151 63.046 63.200 -0.004 0.000 0.844 292 S HN 0.289 nan 8.310 nan 0.000 0.459 293 S N 1.728 117.435 115.700 0.012 0.000 2.382 293 S HA 0.045 4.513 4.470 -0.003 0.000 0.228 293 S C 1.795 176.396 174.600 0.002 0.000 1.027 293 S CA 1.397 59.603 58.200 0.010 0.000 0.991 293 S CB -0.563 62.653 63.200 0.026 0.000 0.823 293 S HN 0.484 nan 8.310 nan 0.000 0.469 294 L N 1.514 122.737 121.223 -0.000 0.000 2.083 294 L HA -0.187 4.151 4.340 -0.003 0.000 0.209 294 L C 2.853 179.724 176.870 0.001 0.000 1.083 294 L CA 1.504 56.343 54.840 -0.002 0.000 0.752 294 L CB -0.509 41.541 42.059 -0.015 0.000 0.899 294 L HN 0.505 nan 8.230 nan 0.000 0.433 295 Q N -1.474 118.325 119.800 -0.002 0.000 2.376 295 Q HA -0.032 4.306 4.340 -0.003 0.000 0.206 295 Q C 1.305 177.311 176.000 0.010 0.000 0.921 295 Q CA 0.655 56.460 55.803 0.003 0.000 0.911 295 Q CB 0.098 28.835 28.738 -0.002 0.000 1.032 295 Q HN 0.429 nan 8.270 nan 0.000 0.510 296 N N 0.108 118.813 118.700 0.009 0.000 2.432 296 N HA 0.160 4.898 4.740 -0.003 0.000 0.174 296 N C 0.528 176.046 175.510 0.013 0.000 1.037 296 N CA 0.301 53.359 53.050 0.014 0.000 0.892 296 N CB 0.224 38.719 38.487 0.014 0.000 1.049 296 N HN 0.220 nan 8.380 nan 0.000 0.442 297 M N 1.366 120.967 119.600 0.001 0.000 2.219 297 M HA 0.001 4.479 4.480 -0.003 0.000 0.307 297 M C -0.134 176.176 176.300 0.018 0.000 1.116 297 M CA 0.091 55.386 55.300 -0.008 0.000 1.181 297 M CB 0.323 32.907 32.600 -0.028 0.000 1.410 297 M HN -0.070 nan 8.290 nan 0.000 0.454 298 D N 1.757 122.177 120.400 0.032 0.000 2.525 298 D HA -0.050 4.588 4.640 -0.003 0.000 0.235 298 D C 0.814 177.133 176.300 0.030 0.000 1.137 298 D CA -0.016 54.012 54.000 0.047 0.000 0.868 298 D CB 0.639 41.481 40.800 0.071 0.000 1.180 298 D HN 0.431 nan 8.370 nan 0.000 0.465 299 L N 2.954 124.197 121.223 0.033 0.000 2.081 299 L HA -0.245 4.094 4.340 -0.003 0.000 0.212 299 L C 2.021 178.911 176.870 0.033 0.000 1.080 299 L CA 1.815 56.676 54.840 0.034 0.000 0.754 299 L CB -0.534 41.547 42.059 0.037 0.000 0.893 299 L HN 0.286 nan 8.230 nan 0.000 0.433 300 S N -0.949 114.768 115.700 0.027 0.000 2.402 300 S HA -0.047 4.421 4.470 -0.003 0.000 0.229 300 S C 1.811 176.419 174.600 0.014 0.000 1.021 300 S CA 0.834 59.047 58.200 0.022 0.000 0.974 300 S CB -0.171 63.040 63.200 0.018 0.000 0.800 300 S HN 0.316 nan 8.310 nan 0.000 0.484 301 L N 1.108 122.335 121.223 0.006 0.000 2.127 301 L HA 0.123 4.461 4.340 -0.003 0.000 0.203 301 L C 2.765 179.633 176.870 -0.005 0.000 1.080 301 L CA 1.390 56.223 54.840 -0.013 0.000 0.768 301 L CB -1.739 40.298 42.059 -0.037 0.000 0.924 301 L HN 0.307 nan 8.230 nan 0.000 0.444 302 A N -0.520 122.304 122.820 0.007 0.000 1.948 302 A HA -0.251 4.067 4.320 -0.003 0.000 0.220 302 A C 2.500 180.107 177.584 0.039 0.000 1.177 302 A CA 1.970 54.018 52.037 0.018 0.000 0.636 302 A CB -1.056 17.958 19.000 0.023 0.000 0.815 302 A HN 0.536 nan 8.150 nan 0.000 0.449 303 C N -0.231 119.097 119.300 0.047 0.000 2.422 303 C HA -0.053 4.405 4.460 -0.003 0.000 0.279 303 C C 2.611 177.637 174.990 0.061 0.000 1.305 303 C CA 1.074 60.135 59.018 0.071 0.000 1.757 303 C CB -0.785 26.996 27.740 0.067 0.000 1.962 303 C HN 0.542 nan 8.230 nan 0.000 0.499 304 K N 0.938 121.357 120.400 0.031 0.000 2.148 304 K HA 0.005 4.323 4.320 -0.003 0.000 0.204 304 K C 1.881 178.494 176.600 0.021 0.000 1.050 304 K CA 0.887 57.183 56.287 0.016 0.000 0.942 304 K CB -0.506 31.990 32.500 -0.006 0.000 0.724 304 K HN 0.527 nan 8.250 nan 0.000 0.446 305 L N 0.912 122.151 121.223 0.026 0.000 2.046 305 L HA -0.172 4.166 4.340 -0.003 0.000 0.208 305 L C 2.428 179.331 176.870 0.054 0.000 1.077 305 L CA 0.979 55.837 54.840 0.030 0.000 0.747 305 L CB -0.583 41.490 42.059 0.025 0.000 0.896 305 L HN -0.096 nan 8.230 nan 0.000 0.432 306 V N -0.507 119.459 119.914 0.087 0.000 2.407 306 V HA -0.302 3.816 4.120 -0.003 0.000 0.248 306 V C 2.404 178.617 176.094 0.200 0.000 1.055 306 V CA 1.587 63.984 62.300 0.161 0.000 1.049 306 V CB -0.657 31.293 31.823 0.212 0.000 0.662 306 V HN 0.515 nan 8.190 nan 0.000 0.455 307 Q N 0.147 120.008 119.800 0.101 0.000 2.181 307 Q HA -0.183 4.155 4.340 -0.003 0.000 0.205 307 Q C 2.254 178.212 176.000 -0.069 0.000 0.980 307 Q CA 1.713 57.500 55.803 -0.027 0.000 0.862 307 Q CB -0.402 28.315 28.738 -0.036 0.000 0.905 307 Q HN 0.686 nan 8.270 nan 0.000 0.429 308 A N 0.465 123.280 122.820 -0.008 0.000 2.209 308 A HA 0.041 4.359 4.320 -0.003 0.000 0.212 308 A C 0.846 178.427 177.584 -0.006 0.000 1.158 308 A CA 0.057 52.085 52.037 -0.015 0.000 0.742 308 A CB -0.277 18.726 19.000 0.005 0.000 0.790 308 A HN 0.213 nan 8.150 nan 0.000 0.472 309 L N 1.769 123.015 121.223 0.037 0.000 2.485 309 L HA 0.135 4.473 4.340 -0.003 0.000 0.275 309 L C -1.810 175.063 176.870 0.005 0.000 1.207 309 L CA -1.530 53.348 54.840 0.063 0.000 0.855 309 L CB 0.417 42.602 42.059 0.210 0.000 1.114 309 L HN 0.169 nan 8.230 nan 0.000 0.485 310 P HA 0.068 nan 4.420 nan 0.000 0.272 310 P C -0.689 176.566 177.300 -0.075 0.000 1.223 310 P CA -0.331 62.738 63.100 -0.052 0.000 0.784 310 P CB 0.667 32.332 31.700 -0.058 0.000 0.923 311 R N 1.164 121.635 120.500 -0.049 0.000 2.652 311 R HA 0.245 4.583 4.340 -0.003 0.000 0.372 311 R C 0.146 176.529 176.300 0.138 0.000 1.104 311 R CA -0.128 55.974 56.100 0.004 0.000 1.072 311 R CB -0.454 29.874 30.300 0.047 0.000 1.367 311 R HN 0.588 nan 8.270 nan 0.000 0.577 312 D N -1.495 118.951 120.400 0.077 0.000 3.096 312 D HA 0.268 4.906 4.640 -0.003 0.000 0.277 312 D C 0.971 177.367 176.300 0.160 0.000 1.256 312 D CA -0.345 53.766 54.000 0.185 0.000 1.044 312 D CB -0.338 40.524 40.800 0.104 0.000 1.318 312 D HN -0.191 nan 8.370 nan 0.000 0.622 313 A N -0.294 122.598 122.820 0.119 0.000 1.997 313 A HA -0.234 4.084 4.320 -0.003 0.000 0.221 313 A C 2.096 179.705 177.584 0.041 0.000 1.172 313 A CA 1.895 53.985 52.037 0.089 0.000 0.645 313 A CB -0.869 18.170 19.000 0.065 0.000 0.813 313 A HN 0.474 nan 8.150 nan 0.000 0.454 314 R N -1.423 119.081 120.500 0.006 0.000 2.115 314 R HA -0.057 4.281 4.340 -0.003 0.000 0.230 314 R C 2.028 178.282 176.300 -0.078 0.000 1.111 314 R CA 1.181 57.263 56.100 -0.030 0.000 0.976 314 R CB -0.449 29.832 30.300 -0.032 0.000 0.870 314 R HN 0.491 nan 8.270 nan 0.000 0.445 315 L N 1.111 122.243 121.223 -0.151 0.000 2.046 315 L HA -0.118 4.220 4.340 -0.003 0.000 0.208 315 L C 1.925 178.685 176.870 -0.184 0.000 1.077 315 L CA 1.603 56.264 54.840 -0.298 0.000 0.747 315 L CB -0.236 41.356 42.059 -0.778 0.000 0.896 315 L HN 0.119 nan 8.230 nan 0.000 0.432 316 I N -0.480 120.073 120.570 -0.029 0.000 2.163 316 I HA -0.344 3.824 4.170 -0.003 0.000 0.243 316 I C 2.567 178.685 176.117 0.002 0.000 1.085 316 I CA 1.321 62.658 61.300 0.060 0.000 1.347 316 I CB -0.667 37.398 38.000 0.108 0.000 1.044 316 I HN 0.363 nan 8.210 nan 0.000 0.408 317 A N 0.742 123.555 122.820 -0.012 0.000 1.978 317 A HA -0.192 4.126 4.320 -0.003 0.000 0.220 317 A C 2.285 179.837 177.584 -0.053 0.000 1.170 317 A CA 1.551 53.573 52.037 -0.025 0.000 0.636 317 A CB -0.778 18.207 19.000 -0.025 0.000 0.810 317 A HN 0.408 nan 8.150 nan 0.000 0.448 318 I N -0.868 119.657 120.570 -0.074 0.000 2.202 318 I HA -0.294 3.874 4.170 -0.003 0.000 0.242 318 I C 2.419 178.474 176.117 -0.103 0.000 1.091 318 I CA 1.092 62.334 61.300 -0.097 0.000 1.368 318 I CB -0.347 37.586 38.000 -0.112 0.000 1.058 318 I HN 0.374 nan 8.210 nan 0.000 0.410 319 C N 0.019 119.264 119.300 -0.092 0.000 2.411 319 C HA -0.103 4.355 4.460 -0.003 0.000 0.279 319 C C 2.556 177.513 174.990 -0.055 0.000 1.288 319 C CA 1.081 60.050 59.018 -0.082 0.000 1.764 319 C CB -0.966 26.746 27.740 -0.046 0.000 1.974 319 C HN 0.575 nan 8.230 nan 0.000 0.498 320 V N -1.375 118.521 119.914 -0.030 0.000 3.621 320 V HA 0.215 4.334 4.120 -0.003 0.000 0.285 320 V C 0.153 176.257 176.094 0.018 0.000 1.346 320 V CA 0.387 62.698 62.300 0.019 0.000 1.104 320 V CB -0.562 31.274 31.823 0.022 0.000 0.913 320 V HN 0.416 nan 8.190 nan 0.000 0.432 321 D N 0.676 121.026 120.400 -0.084 0.000 2.304 321 D HA 0.170 4.808 4.640 -0.003 0.000 0.247 321 D C 1.332 177.404 176.300 -0.380 0.000 1.089 321 D CA 0.134 54.033 54.000 -0.169 0.000 0.910 321 D CB 1.600 42.309 40.800 -0.150 0.000 1.199 321 D HN 0.397 nan 8.370 nan 0.000 0.426 322 Q N 2.568 122.004 119.800 -0.608 0.000 2.311 322 Q HA -0.099 4.239 4.340 -0.003 0.000 0.203 322 Q C 0.393 176.106 176.000 -0.478 0.000 0.954 322 Q CA 0.998 56.133 55.803 -1.112 0.000 0.885 322 Q CB 0.149 28.154 28.738 -1.221 0.000 0.963 322 Q HN 0.419 nan 8.270 nan 0.000 0.471 323 N N 0.591 119.118 118.700 -0.288 0.000 2.349 323 N HA 0.057 4.795 4.740 -0.003 0.000 0.180 323 N C 1.696 177.157 175.510 -0.082 0.000 1.024 323 N CA 1.121 54.087 53.050 -0.139 0.000 0.869 323 N CB -0.212 38.151 38.487 -0.207 0.000 1.022 323 N HN 0.330 nan 8.380 nan 0.000 0.433 324 A N 2.708 125.441 122.820 -0.144 0.000 2.015 324 A HA -0.154 4.164 4.320 -0.003 0.000 0.219 324 A C 1.915 179.418 177.584 -0.135 0.000 1.163 324 A CA 1.342 53.306 52.037 -0.123 0.000 0.646 324 A CB -0.787 18.139 19.000 -0.124 0.000 0.806 324 A HN 0.533 nan 8.150 nan 0.000 0.448 325 N N -0.531 118.050 118.700 -0.199 0.000 2.272 325 N HA -0.249 4.489 4.740 -0.003 0.000 0.185 325 N C 1.232 176.564 175.510 -0.298 0.000 1.014 325 N CA 1.555 54.452 53.050 -0.254 0.000 0.870 325 N CB -0.846 37.467 38.487 -0.289 0.000 0.975 325 N HN 0.662 nan 8.380 nan 0.000 0.433 326 H N 0.214 119.191 119.070 -0.156 0.000 2.521 326 H HA 0.034 4.588 4.556 -0.004 0.000 0.286 326 H C 2.081 177.326 175.328 -0.139 0.000 1.034 326 H CA 0.781 56.744 56.048 -0.141 0.000 1.278 326 H CB 0.336 30.016 29.762 -0.136 0.000 1.386 326 H HN 0.153 nan 8.280 nan 0.000 0.567 327 V N 1.111 120.994 119.914 -0.052 0.000 2.323 327 V HA -0.203 3.915 4.120 -0.003 0.000 0.244 327 V C 2.545 178.557 176.094 -0.137 0.000 1.041 327 V CA 1.022 63.273 62.300 -0.081 0.000 1.025 327 V CB -0.288 31.488 31.823 -0.079 0.000 0.656 327 V HN 0.262 nan 8.190 nan 0.000 0.451 328 I N 0.211 120.676 120.570 -0.175 0.000 2.208 328 I HA -0.262 3.906 4.170 -0.003 0.000 0.245 328 I C 2.577 178.514 176.117 -0.300 0.000 1.097 328 I CA 1.578 62.730 61.300 -0.245 0.000 1.363 328 I CB -1.468 36.389 38.000 -0.238 0.000 1.051 328 I HN 0.456 nan 8.210 nan 0.000 0.413 329 Q N 0.208 119.864 119.800 -0.240 0.000 2.167 329 Q HA -0.234 4.104 4.340 -0.003 0.000 0.202 329 Q C 2.171 178.050 176.000 -0.203 0.000 0.970 329 Q CA 1.309 56.974 55.803 -0.228 0.000 0.855 329 Q CB -0.103 28.533 28.738 -0.170 0.000 0.911 329 Q HN 0.305 nan 8.270 nan 0.000 0.438 330 K N 0.762 121.068 120.400 -0.156 0.000 2.062 330 K HA -0.084 4.234 4.320 -0.003 0.000 0.205 330 K C 1.840 178.331 176.600 -0.181 0.000 1.051 330 K CA 0.874 57.086 56.287 -0.126 0.000 0.941 330 K CB -0.362 32.090 32.500 -0.079 0.000 0.719 330 K HN -0.028 nan 8.250 nan 0.000 0.440 331 V N 0.324 120.091 119.914 -0.245 0.000 2.252 331 V HA -0.269 3.849 4.120 -0.003 0.000 0.249 331 V C 2.279 178.041 176.094 -0.553 0.000 1.056 331 V CA 1.960 64.066 62.300 -0.324 0.000 1.022 331 V CB -0.444 31.167 31.823 -0.354 0.000 0.641 331 V HN 0.173 nan 8.190 nan 0.000 0.445 332 V N 0.092 119.540 119.914 -0.778 0.000 2.392 332 V HA -0.275 3.843 4.120 -0.003 0.000 0.249 332 V C 2.616 178.510 176.094 -0.333 0.000 1.059 332 V CA 2.087 63.814 62.300 -0.955 0.000 1.051 332 V CB -1.080 30.260 31.823 -0.806 0.000 0.658 332 V HN 0.583 nan 8.190 nan 0.000 0.455 333 A N 0.095 122.785 122.820 -0.217 0.000 1.897 333 A HA -0.060 4.258 4.320 -0.003 0.000 0.215 333 A C 2.140 179.708 177.584 -0.025 0.000 1.181 333 A CA 1.994 53.980 52.037 -0.084 0.000 0.620 333 A CB -0.300 18.656 19.000 -0.074 0.000 0.821 333 A HN 0.771 nan 8.150 nan 0.000 0.443 334 V N -3.970 115.922 119.914 -0.037 0.000 3.528 334 V HA 0.419 4.537 4.120 -0.003 0.000 0.294 334 V C 0.060 176.189 176.094 0.059 0.000 1.404 334 V CA -0.460 61.847 62.300 0.012 0.000 1.065 334 V CB -0.050 31.773 31.823 -0.001 0.000 0.904 334 V HN 0.206 nan 8.190 nan 0.000 0.435 335 I N 1.867 122.498 120.570 0.101 0.000 2.474 335 I HA 0.590 4.758 4.170 -0.003 0.000 0.294 335 I C -2.666 173.683 176.117 0.387 0.000 1.005 335 I CA -2.495 58.931 61.300 0.209 0.000 1.113 335 I CB 1.484 39.616 38.000 0.221 0.000 1.289 335 I HN 0.046 nan 8.210 nan 0.000 0.436 336 P HA 0.017 nan 4.420 nan 0.000 0.267 336 P C 0.880 178.177 177.300 -0.004 0.000 1.200 336 P CA -0.290 62.894 63.100 0.141 0.000 0.772 336 P CB 0.785 32.520 31.700 0.059 0.000 0.855 337 L N 3.615 124.686 121.223 -0.252 0.000 2.079 337 L HA -0.190 4.148 4.340 -0.003 0.000 0.210 337 L C 2.034 178.457 176.870 -0.746 0.000 1.081 337 L CA 2.094 56.370 54.840 -0.940 0.000 0.752 337 L CB -1.169 40.472 42.059 -0.697 0.000 0.896 337 L HN 0.165 nan 8.230 nan 0.000 0.433 338 K N 0.505 120.707 120.400 -0.330 0.000 2.089 338 K HA -0.221 4.097 4.320 -0.003 0.000 0.210 338 K C 1.855 178.393 176.600 -0.103 0.000 1.048 338 K CA 2.003 58.181 56.287 -0.181 0.000 0.926 338 K CB -0.629 31.820 32.500 -0.085 0.000 0.714 338 K HN 0.563 nan 8.250 nan 0.000 0.448 339 N N -0.324 118.348 118.700 -0.047 0.000 2.396 339 N HA -0.104 4.634 4.740 -0.003 0.000 0.180 339 N C 0.687 176.373 175.510 0.292 0.000 1.028 339 N CA 1.369 54.502 53.050 0.138 0.000 0.893 339 N CB 0.019 38.621 38.487 0.192 0.000 0.967 339 N HN 0.574 nan 8.380 nan 0.000 0.440 340 W N 0.248 121.568 121.300 0.034 0.000 2.599 340 W HA 0.439 5.097 4.660 -0.003 0.000 0.396 340 W C 0.558 176.926 176.519 -0.253 0.000 0.944 340 W CA -0.423 56.801 57.345 -0.202 0.000 2.042 340 W CB -0.598 28.720 29.460 -0.236 0.000 1.184 340 W HN -0.099 nan 8.180 nan 0.000 0.604 341 E N 1.322 121.393 120.200 -0.215 0.000 2.160 341 E HA -0.211 4.137 4.350 -0.003 0.000 0.195 341 E C 1.825 178.428 176.600 0.005 0.000 0.991 341 E CA 2.185 58.481 56.400 -0.173 0.000 0.810 341 E CB -0.466 29.162 29.700 -0.120 0.000 0.742 341 E HN 0.443 nan 8.360 nan 0.000 0.466 342 F N -0.553 119.435 119.950 0.064 0.000 2.269 342 F HA -0.087 4.438 4.527 -0.004 0.000 0.301 342 F C 1.795 177.692 175.800 0.161 0.000 1.082 342 F CA 0.670 58.730 58.000 0.100 0.000 1.360 342 F CB -0.387 38.658 39.000 0.077 0.000 1.041 342 F HN -0.089 nan 8.300 nan 0.000 0.512 343 I N 0.213 120.478 120.570 -0.508 0.000 2.333 343 I HA -0.180 3.988 4.170 -0.003 0.000 0.246 343 I C 2.426 178.579 176.117 0.059 0.000 1.106 343 I CA 0.750 61.878 61.300 -0.286 0.000 1.411 343 I CB -0.530 37.245 38.000 -0.375 0.000 1.082 343 I HN 0.062 nan 8.210 nan 0.000 0.420 344 V N 0.965 120.935 119.914 0.093 0.000 2.252 344 V HA -0.337 3.781 4.120 -0.003 0.000 0.249 344 V C 2.073 178.241 176.094 0.123 0.000 1.056 344 V CA 2.115 64.485 62.300 0.118 0.000 1.022 344 V CB -0.627 31.234 31.823 0.063 0.000 0.641 344 V HN 0.430 nan 8.190 nan 0.000 0.445 345 D N -1.120 119.359 120.400 0.132 0.000 2.183 345 D HA -0.126 4.512 4.640 -0.003 0.000 0.203 345 D C 1.897 178.320 176.300 0.205 0.000 0.969 345 D CA 1.078 55.161 54.000 0.139 0.000 0.842 345 D CB -0.097 40.780 40.800 0.128 0.000 0.957 345 D HN 0.498 nan 8.370 nan 0.000 0.484 346 F N 1.458 121.485 119.950 0.128 0.000 2.084 346 F HA -0.203 4.321 4.527 -0.004 0.000 0.296 346 F C 2.196 178.137 175.800 0.235 0.000 1.111 346 F CA 1.068 59.186 58.000 0.196 0.000 1.224 346 F CB -0.163 38.911 39.000 0.123 0.000 0.991 346 F HN -0.258 nan 8.300 nan 0.000 0.471 347 V N 0.427 120.579 119.914 0.397 0.000 2.626 347 V HA -0.245 3.873 4.120 -0.003 0.000 0.252 347 V C 2.506 178.666 176.094 0.110 0.000 1.067 347 V CA 1.597 64.047 62.300 0.249 0.000 1.081 347 V CB -1.189 30.749 31.823 0.192 0.000 0.686 347 V HN 0.505 nan 8.190 nan 0.000 0.468 348 A N -1.234 121.636 122.820 0.083 0.000 2.123 348 A HA 0.005 4.323 4.320 -0.003 0.000 0.214 348 A C 1.409 178.977 177.584 -0.027 0.000 1.152 348 A CA 0.566 52.618 52.037 0.025 0.000 0.728 348 A CB -0.456 18.559 19.000 0.025 0.000 0.814 348 A HN 0.440 nan 8.150 nan 0.000 0.464 349 T N 2.616 117.131 114.554 -0.066 0.000 2.831 349 T HA 0.168 4.517 4.350 -0.003 0.000 0.291 349 T C -1.469 173.087 174.700 -0.239 0.000 0.981 349 T CA -0.457 61.515 62.100 -0.214 0.000 1.174 349 T CB 0.866 69.461 68.868 -0.456 0.000 0.929 349 T HN 0.160 nan 8.240 nan 0.000 0.532 350 P HA -0.196 nan 4.420 nan 0.000 0.217 350 P C 1.531 178.750 177.300 -0.135 0.000 1.158 350 P CA 0.974 64.000 63.100 -0.123 0.000 0.887 350 P CB 0.255 31.892 31.700 -0.105 0.000 0.792 351 E N -0.950 119.118 120.200 -0.220 0.000 2.077 351 E HA -0.219 4.129 4.350 -0.003 0.000 0.193 351 E C 1.883 178.435 176.600 -0.080 0.000 0.989 351 E CA 1.655 57.955 56.400 -0.166 0.000 0.800 351 E CB -0.921 28.653 29.700 -0.209 0.000 0.746 351 E HN 0.446 nan 8.360 nan 0.000 0.452 352 H N -0.870 118.110 119.070 -0.150 0.000 2.326 352 H HA -0.066 4.488 4.556 -0.003 0.000 0.301 352 H C 2.040 177.331 175.328 -0.063 0.000 1.081 352 H CA 0.828 56.782 56.048 -0.158 0.000 1.334 352 H CB -0.031 29.487 29.762 -0.407 0.000 1.385 352 H HN 0.139 nan 8.280 nan 0.000 0.504 353 L N 1.294 122.547 121.223 0.050 0.000 2.012 353 L HA -0.195 4.143 4.340 -0.003 0.000 0.210 353 L C 2.511 179.398 176.870 0.028 0.000 1.073 353 L CA 1.546 56.407 54.840 0.035 0.000 0.748 353 L CB -0.453 41.609 42.059 0.004 0.000 0.891 353 L HN 0.100 nan 8.230 nan 0.000 0.431 354 R N -1.079 119.428 120.500 0.012 0.000 2.091 354 R HA -0.210 4.128 4.340 -0.003 0.000 0.238 354 R C 2.273 178.590 176.300 0.028 0.000 1.136 354 R CA 2.136 58.244 56.100 0.012 0.000 0.959 354 R CB -0.178 30.121 30.300 -0.001 0.000 0.856 354 R HN 0.575 nan 8.270 nan 0.000 0.437 355 Q N -0.228 119.598 119.800 0.044 0.000 2.083 355 Q HA -0.076 4.262 4.340 -0.003 0.000 0.198 355 Q C 2.228 178.256 176.000 0.047 0.000 0.969 355 Q CA 1.377 57.210 55.803 0.050 0.000 0.838 355 Q CB 0.027 28.805 28.738 0.068 0.000 0.900 355 Q HN 0.398 nan 8.270 nan 0.000 0.436 356 I N 0.028 120.632 120.570 0.057 0.000 2.252 356 I HA -0.285 3.883 4.170 -0.003 0.000 0.245 356 I C 2.036 178.164 176.117 0.018 0.000 1.102 356 I CA 0.717 62.042 61.300 0.041 0.000 1.385 356 I CB -0.180 37.858 38.000 0.063 0.000 1.064 356 I HN 0.271 nan 8.210 nan 0.000 0.414 357 C N 0.335 119.650 119.300 0.026 0.000 2.500 357 C HA -0.006 4.452 4.460 -0.003 0.000 0.273 357 C C 2.765 177.784 174.990 0.049 0.000 1.428 357 C CA 0.867 59.900 59.018 0.025 0.000 1.766 357 C CB -1.297 26.457 27.740 0.022 0.000 1.817 357 C HN 0.603 nan 8.230 nan 0.000 0.543 358 S N -0.650 115.081 115.700 0.053 0.000 2.605 358 S HA 0.057 4.525 4.470 -0.003 0.000 0.217 358 S C -0.286 174.409 174.600 0.159 0.000 0.958 358 S CA -0.028 58.226 58.200 0.090 0.000 0.919 358 S CB -0.279 62.950 63.200 0.049 0.000 0.780 358 S HN 0.664 nan 8.310 nan 0.000 0.507 359 D N 0.715 121.140 120.400 0.042 0.000 2.252 359 D HA 0.351 4.989 4.640 -0.003 0.000 0.245 359 D C 0.868 176.860 176.300 -0.514 0.000 1.009 359 D CA -0.772 53.147 54.000 -0.134 0.000 0.870 359 D CB 1.467 42.216 40.800 -0.086 0.000 1.251 359 D HN -0.052 nan 8.370 nan 0.000 0.460 360 K N 1.887 121.660 120.400 -1.044 0.000 2.044 360 K HA -0.237 4.081 4.320 -0.003 0.000 0.210 360 K C 0.828 176.881 176.600 -0.913 0.000 1.049 360 K CA 1.716 57.129 56.287 -1.456 0.000 0.927 360 K CB -0.067 31.549 32.500 -1.474 0.000 0.713 360 K HN 0.566 nan 8.250 nan 0.000 0.443 361 Y N -1.069 119.023 120.300 -0.347 0.000 2.436 361 Y HA 0.172 4.720 4.550 -0.004 0.000 0.288 361 Y C 2.363 178.128 175.900 -0.225 0.000 1.112 361 Y CA 0.593 58.533 58.100 -0.266 0.000 1.220 361 Y CB -0.633 37.689 38.460 -0.230 0.000 1.073 361 Y HN 0.147 nan 8.280 nan 0.000 0.552 362 G N -0.669 108.090 108.800 -0.069 0.000 2.442 362 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.219 362 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.219 362 G C 1.585 176.439 174.900 -0.077 0.000 1.141 362 G CA 1.402 46.466 45.100 -0.059 0.000 0.763 362 G HN 0.454 nan 8.290 nan 0.000 0.554 363 C N 0.047 119.282 119.300 -0.108 0.000 2.422 363 C HA 0.078 4.536 4.460 -0.003 0.000 0.279 363 C C 2.931 177.860 174.990 -0.101 0.000 1.305 363 C CA 0.354 59.322 59.018 -0.082 0.000 1.757 363 C CB -0.661 27.039 27.740 -0.066 0.000 1.962 363 C HN 0.374 nan 8.230 nan 0.000 0.499 364 R N 0.493 120.912 120.500 -0.135 0.000 2.092 364 R HA -0.065 4.273 4.340 -0.003 0.000 0.231 364 R C 2.090 178.305 176.300 -0.142 0.000 1.119 364 R CA 1.062 57.077 56.100 -0.141 0.000 0.970 364 R CB -0.806 29.408 30.300 -0.144 0.000 0.864 364 R HN 0.447 nan 8.270 nan 0.000 0.440 365 V N 0.553 120.385 119.914 -0.137 0.000 2.295 365 V HA -0.189 3.929 4.120 -0.003 0.000 0.246 365 V C 2.509 178.536 176.094 -0.111 0.000 1.049 365 V CA 1.499 63.714 62.300 -0.142 0.000 1.024 365 V CB -0.435 31.311 31.823 -0.130 0.000 0.648 365 V HN 0.041 nan 8.190 nan 0.000 0.447 366 V N -0.261 119.606 119.914 -0.078 0.000 2.427 366 V HA -0.274 3.844 4.120 -0.003 0.000 0.248 366 V C 2.460 178.514 176.094 -0.066 0.000 1.051 366 V CA 2.121 64.391 62.300 -0.049 0.000 1.048 366 V CB -0.562 31.247 31.823 -0.024 0.000 0.666 366 V HN 0.587 nan 8.190 nan 0.000 0.456 367 Q N 0.364 120.107 119.800 -0.094 0.000 2.050 367 Q HA -0.183 4.155 4.340 -0.003 0.000 0.202 367 Q C 2.178 178.083 176.000 -0.157 0.000 0.980 367 Q CA 2.648 58.366 55.803 -0.141 0.000 0.840 367 Q CB -0.694 27.947 28.738 -0.161 0.000 0.898 367 Q HN 0.583 nan 8.270 nan 0.000 0.424 368 T N 0.760 115.230 114.554 -0.141 0.000 2.788 368 T HA -0.060 4.288 4.350 -0.003 0.000 0.268 368 T C 1.733 176.372 174.700 -0.103 0.000 1.044 368 T CA 1.345 63.364 62.100 -0.134 0.000 1.139 368 T CB -0.215 68.561 68.868 -0.154 0.000 0.867 368 T HN 0.265 nan 8.240 nan 0.000 0.454 369 I N 0.511 121.028 120.570 -0.090 0.000 2.179 369 I HA -0.132 4.036 4.170 -0.003 0.000 0.242 369 I C 2.236 178.383 176.117 0.050 0.000 1.088 369 I CA 1.309 62.605 61.300 -0.006 0.000 1.357 369 I CB -0.370 37.646 38.000 0.026 0.000 1.051 369 I HN 0.215 nan 8.210 nan 0.000 0.409 370 I N 0.668 121.239 120.570 0.002 0.000 2.208 370 I HA -0.302 3.866 4.170 -0.003 0.000 0.245 370 I C 2.459 178.599 176.117 0.039 0.000 1.097 370 I CA 1.563 62.871 61.300 0.013 0.000 1.363 370 I CB -0.335 37.667 38.000 0.003 0.000 1.051 370 I HN 0.256 nan 8.210 nan 0.000 0.413 371 E N 0.487 120.687 120.200 -0.000 0.000 2.051 371 E HA -0.285 4.063 4.350 -0.003 0.000 0.192 371 E C 2.083 178.718 176.600 0.058 0.000 0.991 371 E CA 1.132 57.550 56.400 0.028 0.000 0.799 371 E CB -0.065 29.612 29.700 -0.038 0.000 0.748 371 E HN 0.155 nan 8.360 nan 0.000 0.449 372 K N 1.272 121.710 120.400 0.063 0.000 2.103 372 K HA -0.106 4.212 4.320 -0.003 0.000 0.207 372 K C 1.619 178.299 176.600 0.134 0.000 1.048 372 K CA 1.152 57.510 56.287 0.118 0.000 0.930 372 K CB -0.199 32.413 32.500 0.186 0.000 0.716 372 K HN 0.096 nan 8.250 nan 0.000 0.444 373 L N 0.831 122.126 121.223 0.121 0.000 2.627 373 L HA 0.085 4.423 4.340 -0.003 0.000 0.233 373 L C 0.035 176.940 176.870 0.058 0.000 1.144 373 L CA -0.022 54.865 54.840 0.079 0.000 0.892 373 L CB -0.235 41.858 42.059 0.056 0.000 1.039 373 L HN -0.013 nan 8.230 nan 0.000 0.442 374 T N 0.772 115.368 114.554 0.071 0.000 2.845 374 T HA 0.402 4.750 4.350 -0.003 0.000 0.288 374 T C 0.595 175.335 174.700 0.066 0.000 0.980 374 T CA -0.431 61.713 62.100 0.073 0.000 1.071 374 T CB 1.853 70.776 68.868 0.092 0.000 0.941 374 T HN 0.184 nan 8.240 nan 0.000 0.487 375 A N 3.809 126.667 122.820 0.063 0.000 3.037 375 A HA 0.398 4.716 4.320 -0.003 0.000 0.272 375 A C 0.387 178.000 177.584 0.048 0.000 1.723 375 A CA -0.755 51.313 52.037 0.052 0.000 1.413 375 A CB -0.837 18.193 19.000 0.050 0.000 1.112 375 A HN 0.848 nan 8.150 nan 0.000 0.606 376 D N -0.736 119.694 120.400 0.049 0.000 2.588 376 D HA 0.321 4.959 4.640 -0.003 0.000 0.268 376 D C 1.088 177.411 176.300 0.039 0.000 1.176 376 D CA -0.236 53.791 54.000 0.045 0.000 1.080 376 D CB -0.118 40.713 40.800 0.051 0.000 1.186 376 D HN -0.035 nan 8.370 nan 0.000 0.619 377 S N -1.169 114.553 115.700 0.036 0.000 2.402 377 S HA -0.152 4.316 4.470 -0.003 0.000 0.233 377 S C 1.733 176.353 174.600 0.032 0.000 1.030 377 S CA 1.299 59.518 58.200 0.032 0.000 1.003 377 S CB -0.470 62.748 63.200 0.031 0.000 0.813 377 S HN 0.422 nan 8.310 nan 0.000 0.477 378 M N 0.545 120.166 119.600 0.036 0.000 2.659 378 M HA 0.082 4.560 4.480 -0.003 0.000 0.243 378 M C 0.776 177.099 176.300 0.038 0.000 1.111 378 M CA 0.676 55.998 55.300 0.036 0.000 1.070 378 M CB -0.233 32.389 32.600 0.038 0.000 1.525 378 M HN 0.206 nan 8.290 nan 0.000 0.517 379 N N -0.681 118.043 118.700 0.039 0.000 2.204 379 N HA 0.026 4.764 4.740 -0.003 0.000 0.219 379 N C 1.394 176.923 175.510 0.031 0.000 1.151 379 N CA -0.240 52.833 53.050 0.039 0.000 0.867 379 N CB 0.701 39.214 38.487 0.043 0.000 1.043 379 N HN 0.162 nan 8.380 nan 0.000 0.516 380 V N -0.860 119.071 119.914 0.029 0.000 2.867 380 V HA -0.159 3.959 4.120 -0.003 0.000 0.260 380 V C 1.641 177.748 176.094 0.022 0.000 1.099 380 V CA 1.544 63.858 62.300 0.024 0.000 1.122 380 V CB -0.543 31.294 31.823 0.023 0.000 0.708 380 V HN 0.349 nan 8.190 nan 0.000 0.490 381 D N 0.364 120.778 120.400 0.023 0.000 2.363 381 D HA 0.005 4.643 4.640 -0.003 0.000 0.226 381 D C 0.765 177.077 176.300 0.020 0.000 1.020 381 D CA -0.015 53.998 54.000 0.021 0.000 0.892 381 D CB -0.113 40.700 40.800 0.023 0.000 0.900 381 D HN 0.492 nan 8.370 nan 0.000 0.531 382 L N 2.022 123.257 121.223 0.020 0.000 2.397 382 L HA 0.144 4.482 4.340 -0.003 0.000 0.271 382 L C 1.219 178.096 176.870 0.012 0.000 1.148 382 L CA -0.578 54.272 54.840 0.016 0.000 0.825 382 L CB 1.088 43.156 42.059 0.015 0.000 1.117 382 L HN -0.017 nan 8.230 nan 0.000 0.456 383 T N -0.947 113.612 114.554 0.008 0.000 2.795 383 T HA 0.016 4.364 4.350 -0.003 0.000 0.314 383 T C 1.248 175.950 174.700 0.004 0.000 1.069 383 T CA -0.476 61.627 62.100 0.005 0.000 1.071 383 T CB 0.889 69.759 68.868 0.003 0.000 0.988 383 T HN 0.609 nan 8.240 nan 0.000 0.543 384 S N 1.355 117.057 115.700 0.004 0.000 2.370 384 S HA -0.090 4.378 4.470 -0.003 0.000 0.226 384 S C 2.560 177.159 174.600 -0.001 0.000 1.033 384 S CA 1.051 59.252 58.200 0.003 0.000 1.011 384 S CB -1.061 62.141 63.200 0.003 0.000 0.852 384 S HN 0.908 nan 8.310 nan 0.000 0.457 385 A N 1.663 124.480 122.820 -0.004 0.000 1.892 385 A HA -0.036 4.282 4.320 -0.003 0.000 0.218 385 A C 2.359 179.934 177.584 -0.015 0.000 1.188 385 A CA 1.947 53.979 52.037 -0.009 0.000 0.631 385 A CB -1.136 17.858 19.000 -0.009 0.000 0.822 385 A HN 0.548 nan 8.150 nan 0.000 0.447 386 A N -1.606 121.206 122.820 -0.014 0.000 1.969 386 A HA -0.127 4.191 4.320 -0.003 0.000 0.218 386 A C 2.123 179.694 177.584 -0.021 0.000 1.169 386 A CA 1.472 53.496 52.037 -0.023 0.000 0.635 386 A CB -0.381 18.610 19.000 -0.015 0.000 0.810 386 A HN 0.523 nan 8.150 nan 0.000 0.445 387 Q N -0.255 119.540 119.800 -0.008 0.000 2.079 387 Q HA -0.182 4.156 4.340 -0.003 0.000 0.200 387 Q C 1.955 177.953 176.000 -0.004 0.000 0.974 387 Q CA 1.687 57.489 55.803 -0.001 0.000 0.840 387 Q CB -0.536 28.207 28.738 0.008 0.000 0.898 387 Q HN 0.771 nan 8.270 nan 0.000 0.430 388 N N 0.794 119.490 118.700 -0.007 0.000 2.069 388 N HA -0.175 4.563 4.740 -0.003 0.000 0.191 388 N C 1.687 177.186 175.510 -0.019 0.000 1.031 388 N CA 0.833 53.878 53.050 -0.007 0.000 0.852 388 N CB -0.308 38.175 38.487 -0.007 0.000 1.018 388 N HN 0.099 nan 8.380 nan 0.000 0.423 389 L N 1.302 122.504 121.223 -0.034 0.000 2.012 389 L HA -0.078 4.260 4.340 -0.003 0.000 0.210 389 L C 2.479 179.305 176.870 -0.073 0.000 1.073 389 L CA 1.628 56.432 54.840 -0.060 0.000 0.748 389 L CB -0.789 41.221 42.059 -0.081 0.000 0.891 389 L HN 0.213 nan 8.230 nan 0.000 0.431 390 R N -0.740 119.723 120.500 -0.062 0.000 2.083 390 R HA -0.238 4.100 4.340 -0.003 0.000 0.237 390 R C 2.242 178.527 176.300 -0.024 0.000 1.137 390 R CA 1.812 57.879 56.100 -0.054 0.000 0.951 390 R CB -0.246 30.042 30.300 -0.021 0.000 0.851 390 R HN 0.370 nan 8.270 nan 0.000 0.434 391 E N 0.601 120.800 120.200 -0.001 0.000 2.051 391 E HA -0.170 4.178 4.350 -0.003 0.000 0.192 391 E C 2.046 178.660 176.600 0.022 0.000 0.991 391 E CA 1.583 57.999 56.400 0.026 0.000 0.799 391 E CB -0.065 29.656 29.700 0.034 0.000 0.748 391 E HN 0.266 nan 8.360 nan 0.000 0.449 392 R N -0.418 120.083 120.500 0.001 0.000 2.083 392 R HA -0.079 4.259 4.340 -0.003 0.000 0.237 392 R C 2.354 178.647 176.300 -0.011 0.000 1.137 392 R CA 1.419 57.519 56.100 -0.000 0.000 0.951 392 R CB -0.461 29.833 30.300 -0.011 0.000 0.851 392 R HN 0.237 nan 8.270 nan 0.000 0.434 393 A N 0.954 123.751 122.820 -0.039 0.000 1.933 393 A HA -0.164 4.154 4.320 -0.003 0.000 0.218 393 A C 2.048 179.610 177.584 -0.036 0.000 1.175 393 A CA 1.097 53.104 52.037 -0.050 0.000 0.628 393 A CB -0.495 18.440 19.000 -0.107 0.000 0.814 393 A HN 0.263 nan 8.150 nan 0.000 0.444 394 L N 0.003 121.207 121.223 -0.032 0.000 2.012 394 L HA -0.234 4.104 4.340 -0.003 0.000 0.210 394 L C 2.503 179.316 176.870 -0.094 0.000 1.073 394 L CA 2.459 57.262 54.840 -0.063 0.000 0.748 394 L CB -0.764 41.277 42.059 -0.030 0.000 0.891 394 L HN 0.525 nan 8.230 nan 0.000 0.431 395 Q N -0.968 118.833 119.800 0.003 0.000 2.084 395 Q HA -0.250 4.088 4.340 -0.003 0.000 0.202 395 Q C 2.414 178.422 176.000 0.013 0.000 0.978 395 Q CA 1.763 57.601 55.803 0.058 0.000 0.844 395 Q CB -0.222 28.579 28.738 0.105 0.000 0.898 395 Q HN 0.438 nan 8.270 nan 0.000 0.426 396 R N 0.386 120.887 120.500 0.001 0.000 2.080 396 R HA -0.185 4.153 4.340 -0.003 0.000 0.236 396 R C 2.211 178.503 176.300 -0.014 0.000 1.137 396 R CA 1.290 57.390 56.100 0.001 0.000 0.943 396 R CB -0.433 29.869 30.300 0.003 0.000 0.846 396 R HN 0.171 nan 8.270 nan 0.000 0.431 397 L N 0.015 121.219 121.223 -0.033 0.000 2.046 397 L HA -0.148 4.190 4.340 -0.003 0.000 0.208 397 L C 1.906 178.730 176.870 -0.076 0.000 1.077 397 L CA 1.836 56.651 54.840 -0.041 0.000 0.747 397 L CB -0.323 41.712 42.059 -0.039 0.000 0.896 397 L HN 0.261 nan 8.230 nan 0.000 0.432 398 M N -1.424 118.085 119.600 -0.152 0.000 2.319 398 M HA -0.101 4.377 4.480 -0.003 0.000 0.265 398 M C 2.090 178.366 176.300 -0.039 0.000 1.068 398 M CA 1.450 56.628 55.300 -0.204 0.000 1.118 398 M CB -1.478 30.751 32.600 -0.618 0.000 1.395 398 M HN 0.267 nan 8.290 nan 0.000 0.435 399 T N 0.410 114.965 114.554 0.001 0.000 2.708 399 T HA -0.085 4.263 4.350 -0.003 0.000 0.266 399 T C 2.094 176.801 174.700 0.012 0.000 1.037 399 T CA 1.801 63.921 62.100 0.033 0.000 1.146 399 T CB -0.171 68.718 68.868 0.034 0.000 0.865 399 T HN 0.343 nan 8.240 nan 0.000 0.435 400 S N 0.673 116.370 115.700 -0.004 0.000 2.399 400 S HA -0.058 4.410 4.470 -0.003 0.000 0.231 400 S C 2.256 176.852 174.600 -0.007 0.000 1.022 400 S CA 0.620 58.815 58.200 -0.009 0.000 0.983 400 S CB -0.383 62.809 63.200 -0.014 0.000 0.803 400 S HN 0.243 nan 8.310 nan 0.000 0.480 401 V N 2.017 121.924 119.914 -0.011 0.000 2.379 401 V HA -0.126 3.992 4.120 -0.003 0.000 0.245 401 V C 2.820 178.918 176.094 0.007 0.000 1.044 401 V CA 1.986 64.282 62.300 -0.007 0.000 1.036 401 V CB -1.162 30.648 31.823 -0.022 0.000 0.664 401 V HN 0.738 nan 8.190 nan 0.000 0.453 402 T N -1.961 112.604 114.554 0.019 0.000 2.951 402 T HA -0.136 4.212 4.350 -0.003 0.000 0.268 402 T C 1.663 176.376 174.700 0.022 0.000 1.073 402 T CA 1.281 63.401 62.100 0.035 0.000 1.134 402 T CB -0.463 68.446 68.868 0.068 0.000 0.884 402 T HN 0.369 nan 8.240 nan 0.000 0.479 403 N N 1.807 120.516 118.700 0.015 0.000 2.289 403 N HA -0.001 4.737 4.740 -0.003 0.000 0.184 403 N C 1.479 176.990 175.510 0.001 0.000 1.016 403 N CA 0.815 53.869 53.050 0.006 0.000 0.872 403 N CB -0.183 38.304 38.487 0.000 0.000 0.973 403 N HN 0.550 nan 8.380 nan 0.000 0.433 404 R N -0.707 119.794 120.500 0.001 0.000 2.586 404 R HA 0.223 4.561 4.340 -0.003 0.000 0.336 404 R C 1.223 177.525 176.300 0.003 0.000 1.060 404 R CA -0.227 55.873 56.100 -0.001 0.000 1.079 404 R CB -0.237 30.061 30.300 -0.004 0.000 1.317 404 R HN 0.117 nan 8.270 nan 0.000 0.568 405 C N 1.126 120.430 119.300 0.007 0.000 2.401 405 C HA -0.204 4.254 4.460 -0.003 0.000 0.276 405 C C 2.654 177.648 174.990 0.006 0.000 1.233 405 C CA 1.627 60.651 59.018 0.009 0.000 1.753 405 C CB -0.246 27.501 27.740 0.013 0.000 2.029 405 C HN 0.528 nan 8.230 nan 0.000 0.478 406 Q N 0.884 120.687 119.800 0.005 0.000 2.030 406 Q HA -0.228 4.110 4.340 -0.003 0.000 0.204 406 Q C 2.206 178.210 176.000 0.006 0.000 0.986 406 Q CA 2.601 58.407 55.803 0.006 0.000 0.843 406 Q CB -0.557 28.184 28.738 0.006 0.000 0.904 406 Q HN 0.811 nan 8.270 nan 0.000 0.420 407 E N -0.483 119.719 120.200 0.004 0.000 2.085 407 E HA -0.207 4.141 4.350 -0.003 0.000 0.194 407 E C 1.944 178.541 176.600 -0.006 0.000 0.994 407 E CA 1.384 57.785 56.400 0.001 0.000 0.801 407 E CB -0.184 29.515 29.700 -0.001 0.000 0.743 407 E HN 0.487 nan 8.360 nan 0.000 0.453 408 L N 0.324 121.545 121.223 -0.003 0.000 2.056 408 L HA -0.092 4.246 4.340 -0.003 0.000 0.207 408 L C 2.739 179.602 176.870 -0.012 0.000 1.078 408 L CA 0.951 55.787 54.840 -0.006 0.000 0.749 408 L CB -0.494 41.567 42.059 0.004 0.000 0.901 408 L HN 0.192 nan 8.230 nan 0.000 0.433 409 A N 0.173 122.992 122.820 -0.001 0.000 2.019 409 A HA -0.167 4.151 4.320 -0.003 0.000 0.219 409 A C 2.292 179.885 177.584 0.014 0.000 1.164 409 A CA 2.054 54.093 52.037 0.002 0.000 0.644 409 A CB -0.755 18.250 19.000 0.007 0.000 0.805 409 A HN 0.526 nan 8.150 nan 0.000 0.449 410 T N -2.728 111.838 114.554 0.020 0.000 3.081 410 T HA 0.118 4.466 4.350 -0.003 0.000 0.250 410 T C 0.594 175.325 174.700 0.051 0.000 1.100 410 T CA 0.194 62.336 62.100 0.069 0.000 1.038 410 T CB -0.528 68.376 68.868 0.060 0.000 0.962 410 T HN 0.394 nan 8.240 nan 0.000 0.516 411 N N 2.030 120.679 118.700 -0.085 0.000 2.525 411 N HA 0.081 4.819 4.740 -0.003 0.000 0.271 411 N C 1.302 176.418 175.510 -0.657 0.000 1.194 411 N CA -0.304 52.590 53.050 -0.259 0.000 0.964 411 N CB 1.030 39.421 38.487 -0.160 0.000 1.126 411 N HN 0.441 nan 8.380 nan 0.000 0.452 412 E N 1.079 120.593 120.200 -1.144 0.000 2.204 412 E HA -0.249 4.099 4.350 -0.003 0.000 0.195 412 E C 0.365 176.387 176.600 -0.964 0.000 0.990 412 E CA 1.471 56.769 56.400 -1.837 0.000 0.821 412 E CB -0.267 28.456 29.700 -1.629 0.000 0.750 412 E HN 0.705 nan 8.360 nan 0.000 0.477 413 Y N 0.271 120.390 120.300 -0.301 0.000 2.539 413 Y HA 0.431 4.979 4.550 -0.003 0.000 0.284 413 Y C 2.463 178.370 175.900 0.011 0.000 1.134 413 Y CA 0.114 58.162 58.100 -0.087 0.000 1.251 413 Y CB -0.294 38.084 38.460 -0.137 0.000 1.260 413 Y HN 0.124 nan 8.280 nan 0.000 0.528 414 A N 1.070 123.932 122.820 0.070 0.000 2.119 414 A HA -0.162 4.156 4.320 -0.003 0.000 0.217 414 A C 1.801 179.404 177.584 0.032 0.000 1.153 414 A CA 1.404 53.474 52.037 0.056 0.000 0.692 414 A CB -1.195 17.817 19.000 0.020 0.000 0.799 414 A HN 0.695 nan 8.150 nan 0.000 0.458 415 N N -1.346 117.329 118.700 -0.042 0.000 2.205 415 N HA -0.261 4.477 4.740 -0.003 0.000 0.186 415 N C 1.300 176.751 175.510 -0.098 0.000 1.015 415 N CA 1.916 54.911 53.050 -0.091 0.000 0.862 415 N CB -0.791 37.605 38.487 -0.151 0.000 0.986 415 N HN 0.491 nan 8.380 nan 0.000 0.429 416 Y N 0.480 120.776 120.300 -0.007 0.000 2.274 416 Y HA 0.000 4.548 4.550 -0.003 0.000 0.290 416 Y C 2.071 177.992 175.900 0.035 0.000 1.145 416 Y CA 0.928 59.032 58.100 0.006 0.000 1.203 416 Y CB -0.138 38.313 38.460 -0.015 0.000 0.984 416 Y HN 0.146 nan 8.280 nan 0.000 0.533 417 I N -0.960 119.709 120.570 0.165 0.000 2.233 417 I HA -0.256 3.912 4.170 -0.003 0.000 0.243 417 I C 1.819 178.003 176.117 0.112 0.000 1.093 417 I CA 0.730 62.101 61.300 0.118 0.000 1.380 417 I CB -0.274 37.766 38.000 0.066 0.000 1.067 417 I HN 0.160 nan 8.210 nan 0.000 0.413 418 I N 0.675 121.286 120.570 0.068 0.000 2.286 418 I HA -0.261 3.907 4.170 -0.003 0.000 0.248 418 I C 2.505 178.651 176.117 0.048 0.000 1.115 418 I CA 1.566 62.895 61.300 0.047 0.000 1.392 418 I CB -1.348 36.666 38.000 0.023 0.000 1.065 418 I HN 0.375 nan 8.210 nan 0.000 0.418 419 Q N -0.612 119.219 119.800 0.052 0.000 2.084 419 Q HA -0.227 4.111 4.340 -0.003 0.000 0.202 419 Q C 2.328 178.363 176.000 0.058 0.000 0.978 419 Q CA 1.339 57.173 55.803 0.051 0.000 0.844 419 Q CB -0.314 28.449 28.738 0.043 0.000 0.898 419 Q HN 0.587 nan 8.270 nan 0.000 0.426 420 H N 0.861 119.946 119.070 0.024 0.000 2.321 420 H HA -0.118 4.436 4.556 -0.003 0.000 0.300 420 H C 1.993 177.310 175.328 -0.018 0.000 1.087 420 H CA 1.569 57.622 56.048 0.008 0.000 1.319 420 H CB -0.018 29.758 29.762 0.023 0.000 1.379 420 H HN 0.207 nan 8.280 nan 0.000 0.501 421 I N 0.394 120.960 120.570 -0.007 0.000 2.163 421 I HA -0.269 3.899 4.170 -0.003 0.000 0.243 421 I C 2.798 178.858 176.117 -0.096 0.000 1.085 421 I CA 1.109 62.380 61.300 -0.048 0.000 1.347 421 I CB -0.292 37.733 38.000 0.042 0.000 1.044 421 I HN 0.084 nan 8.210 nan 0.000 0.408 422 V N 0.713 120.588 119.914 -0.064 0.000 2.490 422 V HA -0.234 3.884 4.120 -0.003 0.000 0.250 422 V C 2.406 178.384 176.094 -0.193 0.000 1.061 422 V CA 2.200 64.463 62.300 -0.061 0.000 1.064 422 V CB -0.628 31.195 31.823 0.000 0.000 0.670 422 V HN 0.630 nan 8.190 nan 0.000 0.461 423 S N -0.950 114.544 115.700 -0.344 0.000 2.548 423 S HA 0.076 4.544 4.470 -0.003 0.000 0.215 423 S C 0.871 175.092 174.600 -0.633 0.000 0.976 423 S CA -0.072 57.639 58.200 -0.815 0.000 0.908 423 S CB -0.308 62.581 63.200 -0.517 0.000 0.781 423 S HN 0.520 nan 8.310 nan 0.000 0.519 424 N N 2.129 120.580 118.700 -0.416 0.000 2.426 424 N HA 0.224 4.962 4.740 -0.003 0.000 0.257 424 N C -0.228 175.190 175.510 -0.154 0.000 1.002 424 N CA -0.156 52.711 53.050 -0.305 0.000 0.942 424 N CB 1.241 39.491 38.487 -0.396 0.000 1.112 424 N HN 0.023 nan 8.380 nan 0.000 0.499 425 D N 1.597 121.941 120.400 -0.093 0.000 2.144 425 D HA -0.138 4.500 4.640 -0.003 0.000 0.199 425 D C 0.424 176.720 176.300 -0.006 0.000 0.984 425 D CA 1.205 55.189 54.000 -0.026 0.000 0.834 425 D CB 0.243 41.046 40.800 0.006 0.000 0.955 425 D HN 0.594 nan 8.370 nan 0.000 0.465 426 D N -0.183 120.214 120.400 -0.004 0.000 2.378 426 D HA -0.033 4.605 4.640 -0.003 0.000 0.222 426 D C 1.250 177.585 176.300 0.058 0.000 0.980 426 D CA 0.273 54.289 54.000 0.027 0.000 0.907 426 D CB 0.241 41.061 40.800 0.034 0.000 0.899 426 D HN 0.291 nan 8.370 nan 0.000 0.527 427 L N -0.047 121.206 121.223 0.049 0.000 3.066 427 L HA 0.303 4.641 4.340 -0.003 0.000 0.265 427 L C 1.974 178.907 176.870 0.105 0.000 1.232 427 L CA -0.256 54.670 54.840 0.142 0.000 1.031 427 L CB 0.424 42.550 42.059 0.112 0.000 1.379 427 L HN -0.150 nan 8.230 nan 0.000 0.563 428 A N 0.395 123.233 122.820 0.030 0.000 1.903 428 A HA -0.259 4.059 4.320 -0.003 0.000 0.219 428 A C 2.326 179.886 177.584 -0.041 0.000 1.191 428 A CA 2.443 54.478 52.037 -0.003 0.000 0.638 428 A CB -0.728 18.269 19.000 -0.005 0.000 0.823 428 A HN 0.236 nan 8.150 nan 0.000 0.451 429 V N -1.373 118.468 119.914 -0.121 0.000 2.392 429 V HA -0.265 3.853 4.120 -0.003 0.000 0.249 429 V C 2.266 178.161 176.094 -0.332 0.000 1.059 429 V CA 2.358 64.501 62.300 -0.263 0.000 1.051 429 V CB -0.731 30.851 31.823 -0.403 0.000 0.658 429 V HN 0.665 nan 8.190 nan 0.000 0.455 430 Y N 0.725 121.020 120.300 -0.008 0.000 2.314 430 Y HA -0.057 4.492 4.550 -0.003 0.000 0.293 430 Y C 2.623 178.514 175.900 -0.015 0.000 1.129 430 Y CA 1.743 59.838 58.100 -0.008 0.000 1.201 430 Y CB -0.576 37.883 38.460 -0.002 0.000 0.999 430 Y HN 0.291 nan 8.280 nan 0.000 0.541 431 R N 1.095 121.652 120.500 0.095 0.000 2.073 431 R HA -0.166 4.172 4.340 -0.003 0.000 0.234 431 R C 1.715 178.021 176.300 0.010 0.000 1.134 431 R CA 2.019 58.143 56.100 0.039 0.000 0.952 431 R CB -0.340 29.968 30.300 0.012 0.000 0.850 431 R HN 0.360 nan 8.270 nan 0.000 0.433 432 E N 0.315 120.507 120.200 -0.013 0.000 2.085 432 E HA -0.250 4.099 4.350 -0.003 0.000 0.194 432 E C 2.261 178.845 176.600 -0.026 0.000 0.994 432 E CA 1.323 57.706 56.400 -0.030 0.000 0.801 432 E CB -0.395 29.279 29.700 -0.045 0.000 0.743 432 E HN 0.464 nan 8.360 nan 0.000 0.453 433 C N 1.013 120.300 119.300 -0.020 0.000 2.413 433 C HA -0.166 4.293 4.460 -0.003 0.000 0.277 433 C C 2.638 177.636 174.990 0.013 0.000 1.228 433 C CA 0.700 59.717 59.018 -0.001 0.000 1.731 433 C CB -0.976 26.780 27.740 0.027 0.000 2.042 433 C HN 0.356 nan 8.230 nan 0.000 0.468 434 I N 0.549 121.137 120.570 0.030 0.000 2.208 434 I HA -0.211 3.957 4.170 -0.003 0.000 0.245 434 I C 2.435 178.546 176.117 -0.010 0.000 1.097 434 I CA 1.857 63.168 61.300 0.019 0.000 1.363 434 I CB -0.399 37.618 38.000 0.028 0.000 1.051 434 I HN 0.387 nan 8.210 nan 0.000 0.413 435 I N 0.501 121.057 120.570 -0.024 0.000 2.127 435 I HA -0.315 3.854 4.170 -0.003 0.000 0.241 435 I C 2.508 178.591 176.117 -0.056 0.000 1.075 435 I CA 1.702 62.968 61.300 -0.055 0.000 1.334 435 I CB -0.453 37.504 38.000 -0.070 0.000 1.040 435 I HN 0.263 nan 8.210 nan 0.000 0.405 436 E N 0.789 120.963 120.200 -0.044 0.000 2.058 436 E HA -0.238 4.110 4.350 -0.003 0.000 0.194 436 E C 1.880 178.461 176.600 -0.031 0.000 0.997 436 E CA 1.347 57.723 56.400 -0.040 0.000 0.801 436 E CB -0.003 29.677 29.700 -0.033 0.000 0.746 436 E HN 0.500 nan 8.360 nan 0.000 0.450 437 K N -1.040 119.348 120.400 -0.020 0.000 2.355 437 K HA 0.146 4.464 4.320 -0.003 0.000 0.198 437 K C 1.548 178.141 176.600 -0.010 0.000 1.039 437 K CA 0.040 56.319 56.287 -0.013 0.000 1.075 437 K CB 0.660 33.158 32.500 -0.004 0.000 0.870 437 K HN 0.096 nan 8.250 nan 0.000 0.540 438 C N -0.196 119.096 119.300 -0.013 0.000 2.426 438 C HA 0.288 4.746 4.460 -0.003 0.000 0.436 438 C C 1.950 176.930 174.990 -0.017 0.000 1.380 438 C CA -0.267 58.745 59.018 -0.010 0.000 2.446 438 C CB -0.366 27.373 27.740 -0.003 0.000 2.794 438 C HN 0.329 nan 8.230 nan 0.000 0.559 439 L N 0.376 121.580 121.223 -0.032 0.000 2.202 439 L HA 0.186 4.524 4.340 -0.003 0.000 0.205 439 L C 1.039 177.877 176.870 -0.053 0.000 1.083 439 L CA 0.391 55.202 54.840 -0.047 0.000 0.790 439 L CB -0.608 41.405 42.059 -0.077 0.000 0.942 439 L HN 0.301 nan 8.230 nan 0.000 0.452 440 M N 0.478 120.041 119.600 -0.062 0.000 2.248 440 M HA 0.041 4.519 4.480 -0.003 0.000 0.345 440 M C 0.796 177.070 176.300 -0.042 0.000 1.243 440 M CA 0.919 56.178 55.300 -0.068 0.000 1.090 440 M CB -0.154 32.403 32.600 -0.071 0.000 1.683 440 M HN 0.108 nan 8.290 nan 0.000 0.450 441 R N 1.209 121.684 120.500 -0.043 0.000 3.840 441 R HA -0.262 4.076 4.340 -0.003 0.000 0.464 441 R C -0.200 176.136 176.300 0.060 0.000 0.986 441 R CA 1.689 57.771 56.100 -0.030 0.000 1.305 441 R CB -2.210 28.063 30.300 -0.044 0.000 1.950 441 R HN 0.859 nan 8.270 nan 0.000 0.526 442 N N 0.018 118.753 118.700 0.058 0.000 2.235 442 N HA 0.263 5.001 4.740 -0.003 0.000 0.231 442 N C 1.011 176.563 175.510 0.070 0.000 1.177 442 N CA -0.264 52.830 53.050 0.074 0.000 0.874 442 N CB 0.471 38.975 38.487 0.028 0.000 1.097 442 N HN 0.071 nan 8.380 nan 0.000 0.518 443 L N 0.034 121.320 121.223 0.105 0.000 2.056 443 L HA -0.089 4.249 4.340 -0.003 0.000 0.207 443 L C 2.070 178.951 176.870 0.018 0.000 1.078 443 L CA 0.916 55.794 54.840 0.062 0.000 0.749 443 L CB -0.285 41.818 42.059 0.074 0.000 0.901 443 L HN 0.304 nan 8.230 nan 0.000 0.433 444 L N -0.390 120.815 121.223 -0.030 0.000 2.046 444 L HA -0.206 4.132 4.340 -0.003 0.000 0.208 444 L C 2.759 179.504 176.870 -0.208 0.000 1.077 444 L CA 2.141 56.818 54.840 -0.271 0.000 0.747 444 L CB -0.627 40.945 42.059 -0.813 0.000 0.896 444 L HN 0.221 nan 8.230 nan 0.000 0.432 445 S N -0.999 114.621 115.700 -0.133 0.000 2.355 445 S HA -0.129 4.339 4.470 -0.003 0.000 0.222 445 S C 2.048 176.607 174.600 -0.068 0.000 1.031 445 S CA 1.410 59.554 58.200 -0.094 0.000 0.993 445 S CB -0.444 62.736 63.200 -0.034 0.000 0.859 445 S HN 0.496 nan 8.310 nan 0.000 0.453 446 L N 1.211 122.411 121.223 -0.038 0.000 2.141 446 L HA -0.004 4.334 4.340 -0.003 0.000 0.209 446 L C 2.662 179.511 176.870 -0.036 0.000 1.094 446 L CA 1.104 55.929 54.840 -0.025 0.000 0.763 446 L CB -0.582 41.471 42.059 -0.010 0.000 0.908 446 L HN 0.310 nan 8.230 nan 0.000 0.437 447 S N -0.563 115.108 115.700 -0.049 0.000 2.469 447 S HA -0.176 4.292 4.470 -0.003 0.000 0.238 447 S C 1.659 176.219 174.600 -0.068 0.000 0.998 447 S CA 1.009 59.181 58.200 -0.045 0.000 0.957 447 S CB -0.149 63.017 63.200 -0.056 0.000 0.764 447 S HN 0.508 nan 8.310 nan 0.000 0.514 448 Q N 0.236 119.951 119.800 -0.142 0.000 2.319 448 Q HA 0.155 4.493 4.340 -0.003 0.000 0.202 448 Q C -0.249 175.862 176.000 0.185 0.000 0.896 448 Q CA 0.153 55.831 55.803 -0.209 0.000 0.942 448 Q CB 0.440 28.863 28.738 -0.525 0.000 1.083 448 Q HN 0.421 nan 8.270 nan 0.000 0.510 449 E N 1.066 121.299 120.200 0.055 0.000 2.301 449 E HA 0.040 4.388 4.350 -0.003 0.000 0.275 449 E C 0.196 176.575 176.600 -0.368 0.000 1.030 449 E CA -0.112 56.265 56.400 -0.039 0.000 0.852 449 E CB 1.508 31.180 29.700 -0.046 0.000 1.060 449 E HN 0.055 nan 8.360 nan 0.000 0.401 450 K N 2.181 122.108 120.400 -0.788 0.000 2.032 450 K HA -0.163 4.155 4.320 -0.003 0.000 0.209 450 K C 1.238 177.268 176.600 -0.950 0.000 1.048 450 K CA 1.600 56.916 56.287 -1.619 0.000 0.927 450 K CB 0.021 31.584 32.500 -1.561 0.000 0.712 450 K HN 0.301 nan 8.250 nan 0.000 0.441 451 F N -0.123 119.663 119.950 -0.274 0.000 2.317 451 F HA 0.200 4.725 4.527 -0.003 0.000 0.290 451 F C 2.340 178.086 175.800 -0.089 0.000 1.075 451 F CA 0.608 58.522 58.000 -0.144 0.000 1.380 451 F CB -0.696 38.208 39.000 -0.161 0.000 1.093 451 F HN 0.025 nan 8.300 nan 0.000 0.524 452 A N 0.164 123.015 122.820 0.053 0.000 2.119 452 A HA -0.093 4.225 4.320 -0.003 0.000 0.217 452 A C 2.269 179.840 177.584 -0.021 0.000 1.153 452 A CA 1.436 53.486 52.037 0.022 0.000 0.692 452 A CB -1.106 17.903 19.000 0.015 0.000 0.799 452 A HN 0.384 nan 8.150 nan 0.000 0.458 453 S N -0.270 115.369 115.700 -0.102 0.000 2.399 453 S HA -0.240 4.228 4.470 -0.003 0.000 0.231 453 S C 1.775 176.271 174.600 -0.173 0.000 1.022 453 S CA 1.291 59.408 58.200 -0.137 0.000 0.983 453 S CB -0.939 62.156 63.200 -0.175 0.000 0.803 453 S HN 0.720 nan 8.310 nan 0.000 0.480 454 H N 0.957 119.979 119.070 -0.080 0.000 2.387 454 H HA 0.035 4.589 4.556 -0.003 0.000 0.299 454 H C 2.366 177.674 175.328 -0.033 0.000 1.090 454 H CA 1.606 57.608 56.048 -0.075 0.000 1.332 454 H CB -0.457 29.214 29.762 -0.152 0.000 1.386 454 H HN 0.337 nan 8.280 nan 0.000 0.516 455 V N 0.639 120.595 119.914 0.069 0.000 2.358 455 V HA -0.173 3.945 4.120 -0.003 0.000 0.246 455 V C 2.761 178.883 176.094 0.047 0.000 1.047 455 V CA 1.064 63.391 62.300 0.044 0.000 1.035 455 V CB -0.496 31.339 31.823 0.020 0.000 0.658 455 V HN 0.167 nan 8.190 nan 0.000 0.452 456 V N -0.193 119.747 119.914 0.043 0.000 2.427 456 V HA -0.233 3.885 4.120 -0.003 0.000 0.248 456 V C 2.399 178.605 176.094 0.187 0.000 1.051 456 V CA 1.858 64.199 62.300 0.068 0.000 1.048 456 V CB -0.592 31.278 31.823 0.079 0.000 0.666 456 V HN 0.613 nan 8.190 nan 0.000 0.456 457 E N -0.192 120.102 120.200 0.157 0.000 2.058 457 E HA -0.236 4.112 4.350 -0.003 0.000 0.194 457 E C 2.351 179.062 176.600 0.185 0.000 0.997 457 E CA 1.112 57.619 56.400 0.178 0.000 0.801 457 E CB -0.156 29.599 29.700 0.090 0.000 0.746 457 E HN 0.334 nan 8.360 nan 0.000 0.450 458 K N 0.552 121.046 120.400 0.157 0.000 2.063 458 K HA -0.125 4.193 4.320 -0.003 0.000 0.208 458 K C 1.984 178.709 176.600 0.208 0.000 1.048 458 K CA 1.306 57.718 56.287 0.209 0.000 0.928 458 K CB -0.675 31.929 32.500 0.174 0.000 0.713 458 K HN 0.134 nan 8.250 nan 0.000 0.442 459 A N -0.072 122.809 122.820 0.101 0.000 1.902 459 A HA -0.107 4.212 4.320 -0.003 0.000 0.217 459 A C 2.229 179.792 177.584 -0.036 0.000 1.181 459 A CA 1.192 53.231 52.037 0.003 0.000 0.623 459 A CB -0.754 18.177 19.000 -0.115 0.000 0.818 459 A HN 0.242 nan 8.150 nan 0.000 0.443 460 F N -0.157 119.786 119.950 -0.010 0.000 2.171 460 F HA -0.122 4.403 4.527 -0.003 0.000 0.300 460 F C 2.085 177.860 175.800 -0.042 0.000 1.090 460 F CA 1.312 59.287 58.000 -0.041 0.000 1.293 460 F CB -0.189 38.774 39.000 -0.060 0.000 1.013 460 F HN 0.108 nan 8.300 nan 0.000 0.486 461 L N -1.381 119.907 121.223 0.108 0.000 2.217 461 L HA -0.186 4.152 4.340 -0.003 0.000 0.211 461 L C 1.697 178.374 176.870 -0.323 0.000 1.107 461 L CA 1.074 55.830 54.840 -0.141 0.000 0.783 461 L CB -0.395 41.489 42.059 -0.291 0.000 0.919 461 L HN 0.278 nan 8.230 nan 0.000 0.442 462 H N -1.404 117.706 119.070 0.067 0.000 2.986 462 H HA 0.343 4.898 4.556 -0.003 0.000 0.267 462 H C 0.844 176.185 175.328 0.022 0.000 1.072 462 H CA 0.140 56.211 56.048 0.039 0.000 1.202 462 H CB 0.368 30.142 29.762 0.020 0.000 1.535 462 H HN 0.169 nan 8.280 nan 0.000 0.522 463 A N 4.097 126.969 122.820 0.086 0.000 2.540 463 A HA 0.156 4.474 4.320 -0.003 0.000 0.239 463 A C -1.827 175.783 177.584 0.044 0.000 1.061 463 A CA -0.765 51.288 52.037 0.027 0.000 0.758 463 A CB -0.130 18.837 19.000 -0.055 0.000 0.991 463 A HN 0.042 nan 8.150 nan 0.000 0.502 464 P HA 0.024 nan 4.420 nan 0.000 0.267 464 P C 0.986 178.288 177.300 0.004 0.000 1.200 464 P CA -0.130 62.983 63.100 0.021 0.000 0.772 464 P CB 0.481 32.187 31.700 0.011 0.000 0.855 465 L N 1.171 122.375 121.223 -0.031 0.000 2.081 465 L HA -0.222 4.116 4.340 -0.003 0.000 0.212 465 L C 2.524 179.385 176.870 -0.015 0.000 1.080 465 L CA 1.859 56.651 54.840 -0.080 0.000 0.754 465 L CB -0.788 41.004 42.059 -0.444 0.000 0.893 465 L HN 0.531 nan 8.230 nan 0.000 0.433 466 E N 0.661 120.861 120.200 0.001 0.000 2.077 466 E HA -0.205 4.143 4.350 -0.003 0.000 0.193 466 E C 2.381 178.993 176.600 0.021 0.000 0.989 466 E CA 0.951 57.378 56.400 0.046 0.000 0.800 466 E CB 0.045 29.768 29.700 0.038 0.000 0.746 466 E HN 0.474 nan 8.360 nan 0.000 0.452 467 L N 0.372 121.588 121.223 -0.012 0.000 2.109 467 L HA -0.125 4.213 4.340 -0.003 0.000 0.207 467 L C 2.574 179.389 176.870 -0.091 0.000 1.086 467 L CA 0.188 54.997 54.840 -0.051 0.000 0.760 467 L CB -0.339 41.683 42.059 -0.062 0.000 0.910 467 L HN 0.262 nan 8.230 nan 0.000 0.437 468 L N 0.535 121.716 121.223 -0.070 0.000 2.081 468 L HA -0.211 4.127 4.340 -0.003 0.000 0.212 468 L C 2.554 179.311 176.870 -0.188 0.000 1.080 468 L CA 2.083 56.854 54.840 -0.115 0.000 0.754 468 L CB -0.667 41.389 42.059 -0.004 0.000 0.893 468 L HN 0.169 nan 8.230 nan 0.000 0.433 469 A N -1.004 121.806 122.820 -0.016 0.000 1.897 469 A HA -0.161 4.157 4.320 -0.003 0.000 0.215 469 A C 2.120 179.720 177.584 0.026 0.000 1.181 469 A CA 1.413 53.525 52.037 0.125 0.000 0.620 469 A CB -0.526 18.668 19.000 0.322 0.000 0.821 469 A HN 0.594 nan 8.150 nan 0.000 0.443 470 E N -0.339 119.853 120.200 -0.013 0.000 2.077 470 E HA -0.210 4.138 4.350 -0.003 0.000 0.193 470 E C 2.081 178.619 176.600 -0.103 0.000 0.989 470 E CA 1.535 57.910 56.400 -0.043 0.000 0.800 470 E CB -0.347 29.321 29.700 -0.053 0.000 0.746 470 E HN 0.656 nan 8.360 nan 0.000 0.452 471 M N 0.034 119.524 119.600 -0.184 0.000 2.080 471 M HA -0.186 4.292 4.480 -0.003 0.000 0.260 471 M C 2.436 178.646 176.300 -0.151 0.000 1.068 471 M CA 1.334 56.474 55.300 -0.266 0.000 1.109 471 M CB -0.240 31.997 32.600 -0.605 0.000 1.342 471 M HN 0.143 nan 8.290 nan 0.000 0.405 472 M N -0.216 119.249 119.600 -0.225 0.000 2.117 472 M HA -0.200 4.278 4.480 -0.003 0.000 0.262 472 M C 1.656 177.853 176.300 -0.171 0.000 1.065 472 M CA 1.692 56.763 55.300 -0.383 0.000 1.114 472 M CB -1.287 30.686 32.600 -1.045 0.000 1.361 472 M HN 0.256 nan 8.290 nan 0.000 0.408 473 D N 0.197 120.590 120.400 -0.013 0.000 2.178 473 D HA -0.182 4.456 4.640 -0.003 0.000 0.202 473 D C 1.939 178.266 176.300 0.044 0.000 0.974 473 D CA 1.199 55.272 54.000 0.122 0.000 0.841 473 D CB 0.097 40.967 40.800 0.116 0.000 0.953 473 D HN 0.474 nan 8.370 nan 0.000 0.478 474 E N -0.431 119.747 120.200 -0.036 0.000 2.106 474 E HA -0.148 4.200 4.350 -0.003 0.000 0.192 474 E C 1.865 178.482 176.600 0.028 0.000 0.984 474 E CA 0.760 57.123 56.400 -0.062 0.000 0.806 474 E CB 0.050 29.703 29.700 -0.078 0.000 0.750 474 E HN 0.239 nan 8.360 nan 0.000 0.458 475 I N 0.488 121.035 120.570 -0.038 0.000 2.202 475 I HA -0.195 3.973 4.170 -0.003 0.000 0.242 475 I C 2.030 178.097 176.117 -0.083 0.000 1.091 475 I CA 1.204 62.444 61.300 -0.101 0.000 1.368 475 I CB -1.314 36.467 38.000 -0.365 0.000 1.058 475 I HN 0.159 nan 8.210 nan 0.000 0.410 476 F N 0.543 120.533 119.950 0.067 0.000 2.407 476 F HA -0.107 4.418 4.527 -0.003 0.000 0.299 476 F C 1.372 177.218 175.800 0.076 0.000 1.097 476 F CA 1.060 59.102 58.000 0.069 0.000 1.422 476 F CB -0.340 38.705 39.000 0.075 0.000 1.067 476 F HN 0.157 nan 8.300 nan 0.000 0.539 477 D N -1.924 118.604 120.400 0.214 0.000 2.825 477 D HA 0.146 4.785 4.640 -0.003 0.000 0.294 477 D C 1.490 177.811 176.300 0.035 0.000 1.651 477 D CA 0.509 54.591 54.000 0.136 0.000 0.847 477 D CB -0.443 40.438 40.800 0.135 0.000 1.389 477 D HN 0.091 nan 8.370 nan 0.000 0.426 478 G N -0.530 108.250 108.800 -0.033 0.000 2.986 478 G HA2 0.169 4.127 3.960 -0.003 0.000 0.213 478 G HA3 0.169 4.127 3.960 -0.003 0.000 0.213 478 G C -0.061 174.538 174.900 -0.502 0.000 1.156 478 G CA 0.229 45.151 45.100 -0.297 0.000 0.763 478 G HN 0.165 nan 8.290 nan 0.000 0.547 479 Y N -0.923 119.387 120.300 0.017 0.000 2.477 479 Y HA 0.475 5.024 4.550 -0.003 0.000 0.347 479 Y C -0.223 175.689 175.900 0.021 0.000 0.981 479 Y CA -1.434 56.674 58.100 0.013 0.000 1.033 479 Y CB 2.023 40.488 38.460 0.008 0.000 1.245 479 Y HN -0.076 nan 8.280 nan 0.000 0.455 480 I N 5.437 126.107 120.570 0.167 0.000 2.416 480 I HA 0.341 4.509 4.170 -0.003 0.000 0.288 480 I C -2.195 173.984 176.117 0.103 0.000 1.051 480 I CA -1.787 59.573 61.300 0.100 0.000 1.375 480 I CB 0.899 38.932 38.000 0.055 0.000 1.407 480 I HN 0.463 nan 8.210 nan 0.000 0.516 481 P HA -0.010 nan 4.420 nan 0.000 0.269 481 P C -1.071 176.279 177.300 0.083 0.000 1.217 481 P CA 0.105 63.261 63.100 0.093 0.000 0.783 481 P CB 0.253 32.003 31.700 0.083 0.000 0.898 482 H N 3.678 122.763 119.070 0.025 0.000 3.070 482 H HA -0.008 4.546 4.556 -0.003 0.000 0.313 482 H C -1.085 174.252 175.328 0.016 0.000 0.997 482 H CA -0.703 55.354 56.048 0.016 0.000 1.438 482 H CB 0.341 30.106 29.762 0.005 0.000 1.455 482 H HN 0.298 nan 8.280 nan 0.000 0.575 483 P HA -0.179 nan 4.420 nan 0.000 0.218 483 P C 0.260 177.489 177.300 -0.118 0.000 1.148 483 P CA 1.370 64.314 63.100 -0.259 0.000 0.822 483 P CB 0.564 32.085 31.700 -0.299 0.000 0.784 484 D N -0.833 119.545 120.400 -0.037 0.000 2.414 484 D HA -0.048 4.590 4.640 -0.003 0.000 0.237 484 D C 2.047 178.478 176.300 0.218 0.000 0.975 484 D CA 1.941 56.047 54.000 0.178 0.000 0.917 484 D CB -0.657 40.305 40.800 0.270 0.000 1.061 484 D HN 0.275 nan 8.370 nan 0.000 0.480 485 T N -2.515 112.255 114.554 0.361 0.000 3.035 485 T HA 0.278 4.626 4.350 -0.003 0.000 0.259 485 T C 1.746 176.507 174.700 0.102 0.000 1.078 485 T CA 1.106 63.283 62.100 0.127 0.000 1.132 485 T CB 0.484 69.347 68.868 -0.008 0.000 0.900 485 T HN 0.249 nan 8.240 nan 0.000 0.480 486 G N 1.549 110.437 108.800 0.146 0.000 2.157 486 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.248 486 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.248 486 G C -0.059 174.896 174.900 0.091 0.000 0.979 486 G CA -0.005 45.155 45.100 0.099 0.000 0.650 486 G HN 0.677 nan 8.290 nan 0.000 0.529 487 K N 1.379 121.835 120.400 0.093 0.000 2.451 487 K HA 0.408 4.726 4.320 -0.003 0.000 0.280 487 K C 0.449 177.100 176.600 0.084 0.000 1.020 487 K CA 0.604 56.931 56.287 0.066 0.000 1.008 487 K CB 0.491 33.002 32.500 0.018 0.000 0.917 487 K HN 0.569 nan 8.250 nan 0.000 0.478 488 D N 1.384 121.829 120.400 0.076 0.000 2.569 488 D HA 0.282 4.920 4.640 -0.003 0.000 0.266 488 D C 0.781 177.105 176.300 0.039 0.000 1.164 488 D CA -0.662 53.385 54.000 0.078 0.000 1.071 488 D CB 0.419 41.280 40.800 0.102 0.000 1.183 488 D HN 0.289 nan 8.370 nan 0.000 0.613 489 A N -0.517 122.320 122.820 0.029 0.000 1.908 489 A HA -0.150 4.168 4.320 -0.003 0.000 0.218 489 A C 1.986 179.542 177.584 -0.046 0.000 1.181 489 A CA 1.576 53.572 52.037 -0.068 0.000 0.627 489 A CB -0.994 17.971 19.000 -0.058 0.000 0.818 489 A HN 0.490 nan 8.150 nan 0.000 0.445 490 L N -0.040 121.188 121.223 0.008 0.000 2.093 490 L HA -0.136 4.202 4.340 -0.003 0.000 0.208 490 L C 1.736 178.616 176.870 0.018 0.000 1.085 490 L CA 2.182 57.022 54.840 -0.001 0.000 0.755 490 L CB -0.632 41.467 42.059 0.068 0.000 0.904 490 L HN 0.348 nan 8.230 nan 0.000 0.435 491 D N -0.396 120.047 120.400 0.072 0.000 2.097 491 D HA -0.202 4.436 4.640 -0.003 0.000 0.195 491 D C 2.354 178.748 176.300 0.158 0.000 0.989 491 D CA 1.755 55.846 54.000 0.151 0.000 0.827 491 D CB -0.079 40.794 40.800 0.122 0.000 0.966 491 D HN 0.386 nan 8.370 nan 0.000 0.456 492 I N 0.431 121.033 120.570 0.055 0.000 2.163 492 I HA -0.271 3.897 4.170 -0.003 0.000 0.243 492 I C 2.522 178.653 176.117 0.023 0.000 1.085 492 I CA 0.947 62.264 61.300 0.028 0.000 1.347 492 I CB -0.127 37.844 38.000 -0.049 0.000 1.044 492 I HN -0.024 nan 8.210 nan 0.000 0.408 493 M N -0.717 118.855 119.600 -0.047 0.000 2.200 493 M HA -0.192 4.286 4.480 -0.003 0.000 0.265 493 M C 2.397 178.622 176.300 -0.125 0.000 1.066 493 M CA 1.718 56.966 55.300 -0.087 0.000 1.127 493 M CB -0.198 32.326 32.600 -0.126 0.000 1.379 493 M HN 0.189 nan 8.290 nan 0.000 0.420 494 M N -1.009 118.471 119.600 -0.201 0.000 2.202 494 M HA -0.172 4.306 4.480 -0.003 0.000 0.262 494 M C 0.772 176.668 176.300 -0.674 0.000 1.063 494 M CA 1.685 56.705 55.300 -0.467 0.000 1.097 494 M CB -0.060 32.148 32.600 -0.654 0.000 1.382 494 M HN 0.173 nan 8.290 nan 0.000 0.413 495 F N -2.418 117.380 119.950 -0.252 0.000 2.653 495 F HA 0.165 4.690 4.527 -0.003 0.000 0.304 495 F C 0.947 176.558 175.800 -0.314 0.000 1.092 495 F CA -0.326 57.425 58.000 -0.416 0.000 1.279 495 F CB -0.228 38.524 39.000 -0.413 0.000 1.044 495 F HN 0.068 nan 8.300 nan 0.000 0.564 496 H N 2.136 121.107 119.070 -0.165 0.000 2.511 496 H HA 0.058 4.612 4.556 -0.003 0.000 0.346 496 H C 1.244 176.436 175.328 -0.228 0.000 1.128 496 H CA 0.027 55.974 56.048 -0.168 0.000 1.342 496 H CB 1.284 30.973 29.762 -0.120 0.000 1.470 496 H HN 0.385 nan 8.280 nan 0.000 0.546 497 Q N 2.930 122.261 119.800 -0.782 0.000 2.181 497 Q HA -0.140 4.198 4.340 -0.003 0.000 0.205 497 Q C 0.465 176.260 176.000 -0.341 0.000 0.980 497 Q CA 1.741 57.168 55.803 -0.626 0.000 0.862 497 Q CB -0.033 28.159 28.738 -0.910 0.000 0.905 497 Q HN 0.479 nan 8.270 nan 0.000 0.429 498 F N 0.320 120.368 119.950 0.163 0.000 2.553 498 F HA 0.379 4.904 4.527 -0.003 0.000 0.282 498 F C 2.418 178.363 175.800 0.242 0.000 1.089 498 F CA 0.204 58.365 58.000 0.268 0.000 1.411 498 F CB -0.773 38.321 39.000 0.157 0.000 1.125 498 F HN 0.148 nan 8.300 nan 0.000 0.610 499 G N 0.938 109.980 108.800 0.402 0.000 2.448 499 G HA2 -0.319 3.639 3.960 -0.003 0.000 0.219 499 G HA3 -0.319 3.639 3.960 -0.003 0.000 0.219 499 G C 1.346 176.244 174.900 -0.004 0.000 1.127 499 G CA 1.162 46.323 45.100 0.101 0.000 0.766 499 G HN 0.517 nan 8.290 nan 0.000 0.552 500 N N -0.589 118.065 118.700 -0.077 0.000 2.223 500 N HA -0.181 4.557 4.740 -0.003 0.000 0.185 500 N C 1.711 177.057 175.510 -0.273 0.000 1.016 500 N CA 1.261 54.151 53.050 -0.266 0.000 0.863 500 N CB -0.592 37.645 38.487 -0.415 0.000 0.983 500 N HN 0.395 nan 8.380 nan 0.000 0.429 501 Y N 0.040 120.302 120.300 -0.062 0.000 2.352 501 Y HA 0.026 4.574 4.550 -0.003 0.000 0.292 501 Y C 2.286 178.128 175.900 -0.097 0.000 1.136 501 Y CA 0.606 58.666 58.100 -0.066 0.000 1.227 501 Y CB -0.140 38.287 38.460 -0.055 0.000 0.991 501 Y HN 0.002 nan 8.280 nan 0.000 0.545 502 V N -1.323 118.608 119.914 0.028 0.000 2.323 502 V HA -0.221 3.897 4.120 -0.003 0.000 0.244 502 V C 2.173 178.137 176.094 -0.217 0.000 1.041 502 V CA 1.448 63.705 62.300 -0.073 0.000 1.025 502 V CB -0.777 31.021 31.823 -0.043 0.000 0.656 502 V HN 0.204 nan 8.190 nan 0.000 0.451 503 V N -0.224 119.569 119.914 -0.202 0.000 2.343 503 V HA -0.326 3.792 4.120 -0.003 0.000 0.247 503 V C 2.479 178.461 176.094 -0.187 0.000 1.051 503 V CA 2.012 64.173 62.300 -0.232 0.000 1.036 503 V CB -0.852 30.846 31.823 -0.208 0.000 0.654 503 V HN 0.573 nan 8.190 nan 0.000 0.451 504 Q N -1.046 118.666 119.800 -0.147 0.000 2.096 504 Q HA -0.286 4.052 4.340 -0.003 0.000 0.204 504 Q C 2.486 178.440 176.000 -0.077 0.000 0.982 504 Q CA 2.116 57.861 55.803 -0.097 0.000 0.850 504 Q CB -0.598 28.098 28.738 -0.069 0.000 0.901 504 Q HN 0.759 nan 8.270 nan 0.000 0.422 505 C N 0.545 119.791 119.300 -0.090 0.000 2.432 505 C HA -0.138 4.320 4.460 -0.003 0.000 0.277 505 C C 2.614 177.504 174.990 -0.167 0.000 1.249 505 C CA 0.792 59.754 59.018 -0.093 0.000 1.725 505 C CB -0.798 26.899 27.740 -0.072 0.000 2.028 505 C HN 0.521 nan 8.230 nan 0.000 0.477 506 M N 0.158 119.554 119.600 -0.340 0.000 2.082 506 M HA -0.170 4.308 4.480 -0.003 0.000 0.258 506 M C 2.069 178.311 176.300 -0.096 0.000 1.069 506 M CA 1.811 56.891 55.300 -0.367 0.000 1.102 506 M CB -0.652 31.626 32.600 -0.535 0.000 1.336 506 M HN 0.447 nan 8.290 nan 0.000 0.404 507 L N -0.151 121.033 121.223 -0.065 0.000 2.083 507 L HA -0.123 4.215 4.340 -0.003 0.000 0.209 507 L C 2.266 179.158 176.870 0.036 0.000 1.083 507 L CA 1.945 56.797 54.840 0.019 0.000 0.752 507 L CB -0.834 41.224 42.059 -0.001 0.000 0.899 507 L HN 0.184 nan 8.230 nan 0.000 0.433 508 T N -0.408 114.149 114.554 0.005 0.000 2.904 508 T HA -0.026 4.322 4.350 -0.003 0.000 0.267 508 T C 1.957 176.671 174.700 0.023 0.000 1.059 508 T CA 1.467 63.575 62.100 0.013 0.000 1.137 508 T CB -0.186 68.684 68.868 0.004 0.000 0.879 508 T HN 0.285 nan 8.240 nan 0.000 0.467 509 I N 0.600 121.192 120.570 0.037 0.000 2.179 509 I HA -0.191 3.978 4.170 -0.003 0.000 0.242 509 I C 2.540 178.720 176.117 0.105 0.000 1.088 509 I CA 0.904 62.247 61.300 0.071 0.000 1.357 509 I CB -0.344 37.736 38.000 0.133 0.000 1.051 509 I HN 0.318 nan 8.210 nan 0.000 0.409 510 C N -0.054 119.368 119.300 0.203 0.000 2.446 510 C HA -0.162 4.296 4.460 -0.003 0.000 0.277 510 C C 3.102 178.161 174.990 0.116 0.000 1.275 510 C CA 0.390 59.577 59.018 0.282 0.000 1.727 510 C CB -1.090 26.866 27.740 0.362 0.000 2.010 510 C HN 0.623 nan 8.230 nan 0.000 0.486 511 C N 0.606 119.951 119.300 0.075 0.000 2.446 511 C HA -0.097 4.361 4.460 -0.003 0.000 0.277 511 C C 2.329 177.314 174.990 -0.007 0.000 1.275 511 C CA 1.092 60.131 59.018 0.035 0.000 1.727 511 C CB -1.301 26.460 27.740 0.035 0.000 2.010 511 C HN 0.582 nan 8.230 nan 0.000 0.486 512 D N 1.130 121.515 120.400 -0.025 0.000 2.123 512 D HA -0.099 4.539 4.640 -0.003 0.000 0.196 512 D C 2.264 178.492 176.300 -0.120 0.000 0.992 512 D CA 1.761 55.725 54.000 -0.060 0.000 0.833 512 D CB -0.483 40.281 40.800 -0.060 0.000 0.954 512 D HN 0.516 nan 8.370 nan 0.000 0.455 513 A N 0.418 123.113 122.820 -0.209 0.000 1.873 513 A HA -0.108 4.210 4.320 -0.003 0.000 0.215 513 A C 2.432 179.898 177.584 -0.198 0.000 1.186 513 A CA 1.106 52.908 52.037 -0.392 0.000 0.616 513 A CB -0.686 17.718 19.000 -0.993 0.000 0.823 513 A HN 0.154 nan 8.150 nan 0.000 0.442 514 V N 0.963 120.823 119.914 -0.091 0.000 2.913 514 V HA -0.116 4.002 4.120 -0.003 0.000 0.260 514 V C 2.300 178.375 176.094 -0.030 0.000 1.098 514 V CA 1.956 64.239 62.300 -0.028 0.000 1.121 514 V CB -0.423 31.408 31.823 0.013 0.000 0.714 514 V HN 0.779 nan 8.190 nan 0.000 0.487 515 S N -1.095 114.581 115.700 -0.040 0.000 2.554 515 S HA 0.415 4.883 4.470 -0.003 0.000 0.226 515 S C 1.486 176.067 174.600 -0.031 0.000 0.980 515 S CA 0.604 58.787 58.200 -0.027 0.000 0.939 515 S CB 0.889 64.078 63.200 -0.019 0.000 0.832 515 S HN 0.917 nan 8.310 nan 0.000 0.486 516 G N 2.325 111.098 108.800 -0.046 0.000 2.217 516 G HA2 -0.306 3.652 3.960 -0.003 0.000 0.246 516 G HA3 -0.306 3.652 3.960 -0.003 0.000 0.246 516 G C 1.038 175.912 174.900 -0.043 0.000 0.990 516 G CA 0.233 45.309 45.100 -0.040 0.000 0.627 516 G HN 0.505 nan 8.290 nan 0.000 0.522 517 R N 0.156 120.628 120.500 -0.046 0.000 2.237 517 R HA 0.057 4.395 4.340 -0.003 0.000 0.219 517 R C 1.390 177.659 176.300 -0.052 0.000 1.080 517 R CA 1.135 57.211 56.100 -0.039 0.000 0.995 517 R CB 0.082 30.363 30.300 -0.031 0.000 0.875 517 R HN 0.512 nan 8.270 nan 0.000 0.462 518 R N 0.914 121.361 120.500 -0.088 0.000 2.628 518 R HA 0.099 4.437 4.340 -0.003 0.000 0.288 518 R C -1.266 174.964 176.300 -0.116 0.000 0.980 518 R CA -0.721 55.316 56.100 -0.105 0.000 0.891 518 R CB 1.506 31.715 30.300 -0.151 0.000 1.188 518 R HN -0.232 nan 8.270 nan 0.000 0.450 519 Q N 2.010 121.774 119.800 -0.061 0.000 2.262 519 Q HA 0.035 4.373 4.340 -0.003 0.000 0.272 519 Q C 0.331 176.321 176.000 -0.016 0.000 1.076 519 Q CA 0.775 56.563 55.803 -0.024 0.000 0.905 519 Q CB 1.225 29.971 28.738 0.012 0.000 1.182 519 Q HN 0.756 nan 8.270 nan 0.000 0.390 520 T N 0.391 114.949 114.554 0.008 0.000 3.065 520 T HA 0.162 4.510 4.350 -0.003 0.000 0.252 520 T C 0.223 175.071 174.700 0.246 0.000 1.099 520 T CA 0.107 62.286 62.100 0.133 0.000 1.063 520 T CB 0.179 69.127 68.868 0.134 0.000 0.948 520 T HN 0.423 nan 8.240 nan 0.000 0.506 521 K N 2.644 123.141 120.400 0.162 0.000 2.219 521 K HA 0.232 4.550 4.320 -0.003 0.000 0.280 521 K C -0.378 176.326 176.600 0.174 0.000 1.104 521 K CA -0.068 56.329 56.287 0.184 0.000 0.925 521 K CB 0.685 33.241 32.500 0.094 0.000 1.261 521 K HN 0.446 nan 8.250 nan 0.000 0.445 522 E N 1.753 122.098 120.200 0.241 0.000 2.001 522 E HA 0.149 4.497 4.350 -0.003 0.000 0.279 522 E C 0.287 177.038 176.600 0.251 0.000 1.045 522 E CA -0.201 56.300 56.400 0.170 0.000 0.833 522 E CB 0.283 30.009 29.700 0.044 0.000 1.077 522 E HN 0.770 nan 8.360 nan 0.000 0.397 523 G N 3.283 112.184 108.800 0.168 0.000 2.212 523 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.255 523 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.255 523 G C 0.830 175.756 174.900 0.043 0.000 1.062 523 G CA 0.013 45.209 45.100 0.160 0.000 0.815 523 G HN 1.416 nan 8.290 nan 0.000 0.497 524 G N -2.222 106.554 108.800 -0.040 0.000 2.179 524 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.260 524 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.260 524 G C 0.226 174.898 174.900 -0.381 0.000 0.977 524 G CA 0.901 45.862 45.100 -0.231 0.000 0.641 524 G HN 1.446 nan 8.290 nan 0.000 0.533 525 Y N 0.808 121.167 120.300 0.099 0.000 2.331 525 Y HA 0.565 5.114 4.550 -0.003 0.000 0.338 525 Y C -0.013 175.976 175.900 0.149 0.000 0.992 525 Y CA -1.475 56.674 58.100 0.082 0.000 1.121 525 Y CB 1.578 40.081 38.460 0.071 0.000 1.184 525 Y HN 0.035 nan 8.280 nan 0.000 0.469 526 D N 2.236 122.749 120.400 0.188 0.000 2.380 526 D HA 0.112 4.750 4.640 -0.003 0.000 0.230 526 D C -0.069 176.309 176.300 0.129 0.000 1.154 526 D CA -0.134 53.973 54.000 0.178 0.000 0.859 526 D CB 0.352 41.208 40.800 0.094 0.000 1.045 526 D HN 0.620 nan 8.370 nan 0.000 0.495 527 H N 2.088 121.253 119.070 0.157 0.000 2.555 527 H HA 0.256 4.810 4.556 -0.003 0.000 0.283 527 H C 1.732 177.138 175.328 0.130 0.000 1.037 527 H CA 0.402 56.510 56.048 0.100 0.000 1.169 527 H CB 0.483 30.308 29.762 0.107 0.000 1.375 527 H HN 0.473 nan 8.280 nan 0.000 0.582 528 A N 1.108 124.080 122.820 0.254 0.000 1.927 528 A HA -0.229 4.089 4.320 -0.003 0.000 0.220 528 A C 2.208 179.852 177.584 0.100 0.000 1.185 528 A CA 1.966 54.138 52.037 0.226 0.000 0.639 528 A CB -0.800 18.266 19.000 0.110 0.000 0.820 528 A HN 0.669 nan 8.150 nan 0.000 0.451 529 I N -3.241 117.318 120.570 -0.019 0.000 2.928 529 I HA -0.058 4.110 4.170 -0.003 0.000 0.266 529 I C 1.967 177.924 176.117 -0.267 0.000 1.234 529 I CA 1.564 62.800 61.300 -0.106 0.000 1.483 529 I CB -0.244 37.697 38.000 -0.098 0.000 1.097 529 I HN 0.084 nan 8.210 nan 0.000 0.455 530 S N 1.536 116.992 115.700 -0.406 0.000 2.355 530 S HA -0.052 4.416 4.470 -0.003 0.000 0.222 530 S C 1.647 175.414 174.600 -1.389 0.000 1.031 530 S CA 1.525 59.148 58.200 -0.962 0.000 0.993 530 S CB -0.546 62.040 63.200 -1.023 0.000 0.859 530 S HN 0.515 nan 8.310 nan 0.000 0.453 531 F N 2.015 121.585 119.950 -0.632 0.000 2.216 531 F HA -0.075 4.450 4.527 -0.003 0.000 0.300 531 F C 2.626 178.351 175.800 -0.125 0.000 1.085 531 F CA 0.880 58.751 58.000 -0.215 0.000 1.326 531 F CB -0.552 38.466 39.000 0.030 0.000 1.027 531 F HN 0.220 nan 8.300 nan 0.000 0.497 532 Q N -0.392 119.399 119.800 -0.014 0.000 2.123 532 Q HA -0.202 4.136 4.340 -0.003 0.000 0.199 532 Q C 1.816 177.766 176.000 -0.084 0.000 0.966 532 Q CA 1.489 57.279 55.803 -0.022 0.000 0.845 532 Q CB -0.282 28.431 28.738 -0.041 0.000 0.907 532 Q HN 0.291 nan 8.270 nan 0.000 0.439 533 D N -0.073 120.191 120.400 -0.227 0.000 2.097 533 D HA -0.178 4.460 4.640 -0.003 0.000 0.195 533 D C 1.385 177.604 176.300 -0.135 0.000 0.989 533 D CA 1.106 54.964 54.000 -0.236 0.000 0.827 533 D CB -0.002 40.582 40.800 -0.360 0.000 0.966 533 D HN 0.278 nan 8.370 nan 0.000 0.456 534 W N 0.371 121.649 121.300 -0.036 0.000 2.388 534 W HA -0.031 4.628 4.660 -0.003 0.000 0.294 534 W C 2.163 178.689 176.519 0.011 0.000 1.212 534 W CA 0.036 57.363 57.345 -0.030 0.000 1.271 534 W CB -1.378 28.203 29.460 0.202 0.000 1.126 534 W HN 0.131 nan 8.180 nan 0.000 0.535 535 L N 1.573 122.954 121.223 0.264 0.000 2.056 535 L HA -0.128 4.210 4.340 -0.003 0.000 0.207 535 L C 2.443 179.385 176.870 0.119 0.000 1.078 535 L CA 2.136 57.092 54.840 0.193 0.000 0.749 535 L CB -1.024 41.125 42.059 0.150 0.000 0.901 535 L HN -0.097 nan 8.230 nan 0.000 0.433 536 K N -0.449 119.980 120.400 0.047 0.000 2.097 536 K HA -0.203 4.115 4.320 -0.003 0.000 0.206 536 K C 2.045 178.662 176.600 0.027 0.000 1.049 536 K CA 1.489 57.788 56.287 0.020 0.000 0.933 536 K CB -0.008 32.473 32.500 -0.032 0.000 0.717 536 K HN 0.353 nan 8.250 nan 0.000 0.442 537 K N 0.537 120.901 120.400 -0.062 0.000 2.025 537 K HA -0.079 4.239 4.320 -0.003 0.000 0.207 537 K C 2.166 178.760 176.600 -0.010 0.000 1.049 537 K CA 1.329 57.526 56.287 -0.150 0.000 0.933 537 K CB -0.125 32.029 32.500 -0.576 0.000 0.714 537 K HN 0.101 nan 8.250 nan 0.000 0.438 538 L N 0.460 121.733 121.223 0.083 0.000 2.017 538 L HA -0.213 4.125 4.340 -0.003 0.000 0.208 538 L C 2.793 179.730 176.870 0.112 0.000 1.073 538 L CA 1.277 56.212 54.840 0.158 0.000 0.745 538 L CB -0.606 41.575 42.059 0.204 0.000 0.894 538 L HN 0.399 nan 8.230 nan 0.000 0.432 539 H N -0.847 118.244 119.070 0.035 0.000 2.421 539 H HA -0.168 4.386 4.556 -0.003 0.000 0.298 539 H C 2.386 177.720 175.328 0.011 0.000 1.087 539 H CA 1.720 57.779 56.048 0.019 0.000 1.330 539 H CB 0.336 30.108 29.762 0.015 0.000 1.388 539 H HN 0.269 nan 8.280 nan 0.000 0.526 540 S N -0.220 115.539 115.700 0.097 0.000 2.368 540 S HA -0.136 4.332 4.470 -0.003 0.000 0.224 540 S C 2.320 176.911 174.600 -0.015 0.000 1.029 540 S CA 1.214 59.437 58.200 0.039 0.000 0.988 540 S CB -0.113 63.121 63.200 0.057 0.000 0.838 540 S HN 0.353 nan 8.310 nan 0.000 0.462 541 R N 1.073 121.579 120.500 0.009 0.000 2.066 541 R HA 0.061 4.399 4.340 -0.003 0.000 0.232 541 R C 2.092 178.380 176.300 -0.020 0.000 1.131 541 R CA 1.937 58.049 56.100 0.020 0.000 0.955 541 R CB -1.259 29.076 30.300 0.059 0.000 0.851 541 R HN 0.351 nan 8.270 nan 0.000 0.432 542 V N 0.211 120.088 119.914 -0.063 0.000 2.295 542 V HA -0.259 3.859 4.120 -0.003 0.000 0.246 542 V C 2.092 178.105 176.094 -0.135 0.000 1.049 542 V CA 2.391 64.632 62.300 -0.098 0.000 1.024 542 V CB -0.770 30.984 31.823 -0.114 0.000 0.648 542 V HN 0.457 nan 8.190 nan 0.000 0.447 543 T N -0.172 114.250 114.554 -0.221 0.000 2.607 543 T HA -0.267 4.081 4.350 -0.003 0.000 0.267 543 T C 1.926 176.564 174.700 -0.103 0.000 1.049 543 T CA 1.878 63.854 62.100 -0.208 0.000 1.162 543 T CB -0.290 68.422 68.868 -0.260 0.000 0.863 543 T HN 0.465 nan 8.240 nan 0.000 0.424 544 K N 0.596 120.964 120.400 -0.054 0.000 2.152 544 K HA -0.055 4.263 4.320 -0.003 0.000 0.206 544 K C 1.762 178.378 176.600 0.026 0.000 1.048 544 K CA 0.907 57.193 56.287 -0.001 0.000 0.933 544 K CB 0.080 32.593 32.500 0.021 0.000 0.721 544 K HN 0.195 nan 8.250 nan 0.000 0.447 545 E N 0.401 120.618 120.200 0.028 0.000 2.499 545 E HA -0.000 4.348 4.350 -0.003 0.000 0.199 545 E C 1.258 177.901 176.600 0.072 0.000 1.016 545 E CA -0.037 56.420 56.400 0.094 0.000 0.933 545 E CB 0.453 30.253 29.700 0.166 0.000 1.050 545 E HN 0.331 nan 8.360 nan 0.000 0.462 546 R N 0.187 120.658 120.500 -0.048 0.000 2.117 546 R HA -0.164 4.174 4.340 -0.003 0.000 0.243 546 R C 1.391 177.635 176.300 -0.094 0.000 1.143 546 R CA 1.248 57.275 56.100 -0.122 0.000 0.968 546 R CB -0.503 29.649 30.300 -0.246 0.000 0.863 546 R HN 0.198 nan 8.270 nan 0.000 0.444 547 H N 0.775 119.882 119.070 0.062 0.000 2.326 547 H HA 0.039 4.593 4.556 -0.003 0.000 0.301 547 H C 2.205 177.592 175.328 0.099 0.000 1.081 547 H CA 1.569 57.652 56.048 0.058 0.000 1.334 547 H CB -0.149 29.634 29.762 0.035 0.000 1.385 547 H HN 0.294 nan 8.280 nan 0.000 0.504 548 R N 0.303 120.965 120.500 0.270 0.000 2.075 548 R HA -0.037 4.301 4.340 -0.003 0.000 0.232 548 R C 2.552 179.165 176.300 0.521 0.000 1.126 548 R CA 0.650 56.943 56.100 0.322 0.000 0.963 548 R CB -0.119 30.323 30.300 0.236 0.000 0.858 548 R HN 0.196 nan 8.270 nan 0.000 0.435 549 L N 0.530 122.004 121.223 0.419 0.000 2.275 549 L HA -0.108 4.230 4.340 -0.003 0.000 0.215 549 L C 2.301 179.319 176.870 0.248 0.000 1.119 549 L CA 1.098 56.129 54.840 0.318 0.000 0.790 549 L CB -0.307 41.785 42.059 0.055 0.000 0.919 549 L HN 0.256 nan 8.230 nan 0.000 0.443 550 S N -0.633 115.161 115.700 0.156 0.000 2.522 550 S HA -0.070 4.399 4.470 -0.003 0.000 0.227 550 S C 1.885 176.500 174.600 0.025 0.000 0.986 550 S CA 0.135 58.378 58.200 0.073 0.000 0.929 550 S CB -0.221 63.003 63.200 0.041 0.000 0.769 550 S HN 0.391 nan 8.310 nan 0.000 0.529 551 R N -0.259 120.238 120.500 -0.005 0.000 2.235 551 R HA 0.232 4.571 4.340 -0.003 0.000 0.213 551 R C -0.555 175.399 176.300 -0.577 0.000 1.059 551 R CA 0.554 56.460 56.100 -0.323 0.000 0.997 551 R CB -0.082 29.904 30.300 -0.522 0.000 0.884 551 R HN 0.441 nan 8.270 nan 0.000 0.462 552 F N -1.347 118.619 119.950 0.026 0.000 2.522 552 F HA 0.259 4.784 4.527 -0.003 0.000 0.324 552 F C 1.434 177.209 175.800 -0.041 0.000 1.077 552 F CA -0.832 57.162 58.000 -0.010 0.000 0.944 552 F CB 1.817 40.807 39.000 -0.017 0.000 1.175 552 F HN -0.271 nan 8.300 nan 0.000 0.468 553 S N 0.443 116.215 115.700 0.121 0.000 2.370 553 S HA -0.219 4.249 4.470 -0.003 0.000 0.226 553 S C 2.208 176.816 174.600 0.012 0.000 1.033 553 S CA 1.862 60.091 58.200 0.048 0.000 1.011 553 S CB -0.455 62.768 63.200 0.038 0.000 0.852 553 S HN 0.790 nan 8.310 nan 0.000 0.457 554 S N 1.773 117.458 115.700 -0.026 0.000 2.359 554 S HA -0.088 4.380 4.470 -0.003 0.000 0.224 554 S C 2.136 176.672 174.600 -0.107 0.000 1.035 554 S CA 1.245 59.362 58.200 -0.139 0.000 1.018 554 S CB -1.351 61.675 63.200 -0.289 0.000 0.876 554 S HN 0.546 nan 8.310 nan 0.000 0.448 555 G N 1.926 110.697 108.800 -0.050 0.000 2.418 555 G HA2 -0.139 3.819 3.960 -0.003 0.000 0.217 555 G HA3 -0.139 3.819 3.960 -0.003 0.000 0.217 555 G C 1.514 176.402 174.900 -0.020 0.000 1.158 555 G CA 0.769 45.840 45.100 -0.048 0.000 0.771 555 G HN 0.550 nan 8.290 nan 0.000 0.545 556 K N 0.327 120.733 120.400 0.010 0.000 2.097 556 K HA -0.042 4.276 4.320 -0.003 0.000 0.206 556 K C 2.542 179.136 176.600 -0.010 0.000 1.049 556 K CA 1.093 57.381 56.287 0.001 0.000 0.933 556 K CB -0.094 32.411 32.500 0.008 0.000 0.717 556 K HN 0.217 nan 8.250 nan 0.000 0.442 557 K N 0.290 120.679 120.400 -0.018 0.000 2.057 557 K HA -0.047 4.271 4.320 -0.003 0.000 0.206 557 K C 2.164 178.750 176.600 -0.024 0.000 1.050 557 K CA 1.262 57.539 56.287 -0.017 0.000 0.935 557 K CB -0.013 32.474 32.500 -0.022 0.000 0.715 557 K HN 0.137 nan 8.250 nan 0.000 0.439 558 M N 0.454 120.027 119.600 -0.045 0.000 2.099 558 M HA -0.139 4.339 4.480 -0.003 0.000 0.262 558 M C 2.255 178.539 176.300 -0.027 0.000 1.067 558 M CA 1.540 56.813 55.300 -0.045 0.000 1.124 558 M CB -0.396 32.156 32.600 -0.080 0.000 1.353 558 M HN 0.115 nan 8.290 nan 0.000 0.410 559 I N 0.243 120.793 120.570 -0.033 0.000 2.151 559 I HA -0.336 3.832 4.170 -0.003 0.000 0.243 559 I C 2.550 178.663 176.117 -0.007 0.000 1.080 559 I CA 1.663 62.947 61.300 -0.028 0.000 1.339 559 I CB -0.487 37.494 38.000 -0.033 0.000 1.039 559 I HN 0.421 nan 8.210 nan 0.000 0.409 560 E N 0.462 120.660 120.200 -0.004 0.000 2.106 560 E HA -0.205 4.143 4.350 -0.003 0.000 0.192 560 E C 2.053 178.660 176.600 0.012 0.000 0.984 560 E CA 1.749 58.152 56.400 0.005 0.000 0.806 560 E CB 0.038 29.741 29.700 0.004 0.000 0.750 560 E HN 0.385 nan 8.360 nan 0.000 0.458 561 T N 1.452 116.013 114.554 0.011 0.000 2.720 561 T HA -0.150 4.198 4.350 -0.003 0.000 0.268 561 T C 1.838 176.557 174.700 0.032 0.000 1.037 561 T CA 1.263 63.374 62.100 0.018 0.000 1.144 561 T CB -0.158 68.718 68.868 0.014 0.000 0.864 561 T HN 0.169 nan 8.240 nan 0.000 0.444 562 L N 0.390 121.639 121.223 0.043 0.000 2.109 562 L HA -0.009 4.329 4.340 -0.003 0.000 0.207 562 L C 2.957 179.869 176.870 0.070 0.000 1.086 562 L CA 0.965 55.854 54.840 0.081 0.000 0.760 562 L CB -0.545 41.590 42.059 0.127 0.000 0.910 562 L HN 0.237 nan 8.230 nan 0.000 0.437 563 A N 0.153 123.001 122.820 0.047 0.000 1.898 563 A HA -0.189 4.129 4.320 -0.003 0.000 0.216 563 A C 1.923 179.523 177.584 0.027 0.000 1.181 563 A CA 1.707 53.767 52.037 0.037 0.000 0.620 563 A CB -0.520 18.494 19.000 0.024 0.000 0.819 563 A HN 0.393 nan 8.150 nan 0.000 0.442 564 N N -0.029 118.685 118.700 0.023 0.000 2.520 564 N HA -0.052 4.686 4.740 -0.003 0.000 0.185 564 N C 1.417 176.937 175.510 0.016 0.000 1.068 564 N CA 0.453 53.514 53.050 0.017 0.000 0.911 564 N CB -0.263 38.233 38.487 0.015 0.000 0.961 564 N HN 0.481 nan 8.380 nan 0.000 0.446 565 L N 0.289 121.525 121.223 0.021 0.000 2.049 565 L HA 0.044 4.382 4.340 -0.003 0.000 0.203 565 L C 1.991 178.866 176.870 0.007 0.000 1.074 565 L CA 1.055 55.905 54.840 0.015 0.000 0.749 565 L CB -0.184 41.889 42.059 0.023 0.000 0.907 565 L HN 0.077 nan 8.230 nan 0.000 0.439 566 R N -0.445 120.060 120.500 0.009 0.000 2.339 566 R HA 0.004 4.342 4.340 -0.003 0.000 0.199 566 R C 0.536 176.838 176.300 0.004 0.000 1.018 566 R CA -0.001 56.100 56.100 0.001 0.000 1.036 566 R CB 0.226 30.528 30.300 0.003 0.000 0.899 566 R HN 0.283 nan 8.270 nan 0.000 0.473 567 S N 0.000 115.704 115.700 0.007 0.000 2.498 567 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 567 S CA 0.000 58.204 58.200 0.006 0.000 1.107 567 S CB 0.000 63.205 63.200 0.009 0.000 0.593 567 S HN 0.000 nan 8.310 nan 0.000 0.517