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 2x1n_1_B DATA FIRST_RESID 175 DATA SEQUENCE VPDYHEDIHT YLREMEVKCK PKVGYMKKQP DITNSMRAIL VDWLVEVGEE DATA SEQUENCE YKLQNETLHL AVNYIDRFLS SMSVLRGKLQ LVGTAAMLLA SKFEEIYPPE DATA SEQUENCE VAEFVYITDD TYTKKQVLRM EHLVLKVLTF DLAAPTVNQF LTQYFLHQQP DATA SEQUENCE ANCKVESLAM FLGELSLIDA DPYLKYLPSV IAGAAFHLAL YTVTGQSWPE DATA SEQUENCE SLIRKTGYTL ESLKPCLMDL HQTYLKAPQH AQQSIREKYK NSKYHGVSLL DATA SEQUENCE NPPETLNL 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 175 V HA 0.000 nan 4.120 nan 0.000 0.244 175 V C 0.000 176.174 176.094 0.134 0.000 1.182 175 V CA 0.000 62.371 62.300 0.119 0.000 1.235 175 V CB 0.000 31.875 31.823 0.087 0.000 1.184 176 P HA 0.449 nan 4.420 nan 0.000 0.206 176 P C -0.235 177.140 177.300 0.125 0.000 1.854 176 P CA 0.044 63.388 63.100 0.408 0.000 0.969 176 P CB 0.619 32.579 31.700 0.434 0.000 1.843 177 D N -0.958 119.418 120.400 -0.039 0.000 2.392 177 D HA 0.023 4.662 4.640 -0.002 0.000 0.206 177 D C 0.476 176.529 176.300 -0.412 0.000 1.046 177 D CA 0.657 54.498 54.000 -0.265 0.000 0.865 177 D CB 0.234 40.768 40.800 -0.443 0.000 0.969 177 D HN 0.159 nan 8.370 nan 0.000 0.509 178 Y N -1.759 118.507 120.300 -0.057 0.000 2.453 178 Y HA 0.243 4.792 4.550 -0.001 0.000 0.247 178 Y C 1.564 177.451 175.900 -0.021 0.000 1.124 178 Y CA -0.114 57.950 58.100 -0.059 0.000 1.243 178 Y CB -0.012 38.382 38.460 -0.109 0.000 1.213 178 Y HN 0.045 nan 8.280 nan 0.000 0.523 179 H N 0.160 119.328 119.070 0.163 0.000 2.422 179 H HA -0.174 4.381 4.556 -0.002 0.000 0.298 179 H C 1.984 177.408 175.328 0.160 0.000 1.098 179 H CA 1.990 58.125 56.048 0.146 0.000 1.315 179 H CB 0.319 30.148 29.762 0.111 0.000 1.382 179 H HN 0.387 nan 8.280 nan 0.000 0.523 180 E N -0.102 120.240 120.200 0.237 0.000 2.122 180 E HA -0.131 4.218 4.350 -0.002 0.000 0.190 180 E C 1.459 178.184 176.600 0.207 0.000 0.977 180 E CA 0.598 57.117 56.400 0.198 0.000 0.820 180 E CB 0.298 30.070 29.700 0.120 0.000 0.770 180 E HN 0.454 nan 8.360 nan 0.000 0.462 181 D N 0.456 120.958 120.400 0.171 0.000 2.097 181 D HA -0.142 4.497 4.640 -0.002 0.000 0.197 181 D C 2.047 178.466 176.300 0.198 0.000 0.984 181 D CA 0.936 55.035 54.000 0.163 0.000 0.826 181 D CB -0.013 40.875 40.800 0.146 0.000 0.973 181 D HN 0.248 nan 8.370 nan 0.000 0.460 182 I N 0.873 121.565 120.570 0.203 0.000 2.127 182 I HA -0.286 3.883 4.170 -0.002 0.000 0.241 182 I C 2.609 178.845 176.117 0.199 0.000 1.075 182 I CA 1.146 62.562 61.300 0.194 0.000 1.334 182 I CB -0.450 37.635 38.000 0.141 0.000 1.040 182 I HN 0.151 nan 8.210 nan 0.000 0.405 183 H N 0.806 119.967 119.070 0.152 0.000 2.387 183 H HA -0.164 4.391 4.556 -0.002 0.000 0.299 183 H C 2.115 177.561 175.328 0.198 0.000 1.099 183 H CA 2.147 58.297 56.048 0.170 0.000 1.315 183 H CB 0.019 29.900 29.762 0.197 0.000 1.380 183 H HN 0.256 nan 8.280 nan 0.000 0.513 184 T N 0.370 115.044 114.554 0.200 0.000 2.777 184 T HA -0.166 4.183 4.350 -0.002 0.000 0.266 184 T C 1.706 176.485 174.700 0.132 0.000 1.040 184 T CA 1.363 63.552 62.100 0.148 0.000 1.141 184 T CB -0.595 68.379 68.868 0.177 0.000 0.868 184 T HN 0.407 nan 8.240 nan 0.000 0.444 185 Y N 1.679 121.998 120.300 0.031 0.000 2.200 185 Y HA 0.046 4.595 4.550 -0.002 0.000 0.290 185 Y C 1.946 177.848 175.900 0.004 0.000 1.137 185 Y CA 0.833 58.945 58.100 0.020 0.000 1.163 185 Y CB -0.565 37.909 38.460 0.023 0.000 0.988 185 Y HN 0.121 nan 8.280 nan 0.000 0.518 186 L N -0.306 120.863 121.223 -0.091 0.000 2.191 186 L HA -0.210 4.129 4.340 -0.002 0.000 0.212 186 L C 2.510 179.375 176.870 -0.007 0.000 1.103 186 L CA 0.982 55.704 54.840 -0.197 0.000 0.769 186 L CB -0.430 41.415 42.059 -0.356 0.000 0.908 186 L HN 0.127 nan 8.230 nan 0.000 0.438 187 R N -0.089 120.429 120.500 0.031 0.000 2.115 187 R HA -0.129 4.210 4.340 -0.002 0.000 0.226 187 R C 1.985 178.290 176.300 0.010 0.000 1.100 187 R CA 0.871 57.008 56.100 0.060 0.000 0.980 187 R CB -0.241 30.042 30.300 -0.028 0.000 0.875 187 R HN 0.474 nan 8.270 nan 0.000 0.445 188 E N 0.012 120.189 120.200 -0.038 0.000 2.072 188 E HA -0.114 4.235 4.350 -0.002 0.000 0.191 188 E C 1.571 178.114 176.600 -0.095 0.000 0.985 188 E CA 0.842 57.215 56.400 -0.044 0.000 0.801 188 E CB 0.194 29.891 29.700 -0.005 0.000 0.750 188 E HN 0.037 nan 8.360 nan 0.000 0.452 189 M N 0.873 120.345 119.600 -0.213 0.000 2.419 189 M HA -0.082 4.397 4.480 -0.002 0.000 0.264 189 M C 1.950 178.197 176.300 -0.088 0.000 1.082 189 M CA 1.139 56.305 55.300 -0.223 0.000 1.119 189 M CB -0.607 31.741 32.600 -0.420 0.000 1.398 189 M HN 0.234 nan 8.290 nan 0.000 0.453 190 E N -0.108 120.080 120.200 -0.020 0.000 2.285 190 E HA -0.060 4.289 4.350 -0.002 0.000 0.194 190 E C 1.636 178.251 176.600 0.024 0.000 0.997 190 E CA 0.947 57.370 56.400 0.040 0.000 0.845 190 E CB -0.339 29.439 29.700 0.130 0.000 0.782 190 E HN 0.264 nan 8.360 nan 0.000 0.491 191 V N 1.259 121.179 119.914 0.011 0.000 2.591 191 V HA -0.134 3.985 4.120 -0.002 0.000 0.249 191 V C 2.039 178.136 176.094 0.004 0.000 1.053 191 V CA 1.745 64.052 62.300 0.012 0.000 1.068 191 V CB -0.341 31.489 31.823 0.013 0.000 0.689 191 V HN 0.185 nan 8.190 nan 0.000 0.462 192 K N -0.540 119.855 120.400 -0.008 0.000 2.167 192 K HA -0.015 4.304 4.320 -0.002 0.000 0.203 192 K C 1.604 178.200 176.600 -0.007 0.000 1.052 192 K CA 1.212 57.493 56.287 -0.009 0.000 0.956 192 K CB -0.184 32.305 32.500 -0.018 0.000 0.735 192 K HN 0.385 nan 8.250 nan 0.000 0.451 193 C N 1.841 121.137 119.300 -0.007 0.000 2.480 193 C HA 0.173 4.632 4.460 -0.002 0.000 0.317 193 C C 0.535 175.536 174.990 0.018 0.000 1.300 193 C CA -0.846 58.174 59.018 0.003 0.000 1.706 193 C CB -1.376 26.364 27.740 0.000 0.000 1.840 193 C HN 0.241 nan 8.230 nan 0.000 0.596 194 K N 3.003 123.414 120.400 0.017 0.000 2.339 194 K HA 0.223 4.542 4.320 -0.002 0.000 0.286 194 K C -2.069 174.546 176.600 0.025 0.000 1.050 194 K CA -0.882 55.421 56.287 0.027 0.000 0.956 194 K CB 0.734 33.248 32.500 0.023 0.000 0.990 194 K HN 0.169 nan 8.250 nan 0.000 0.475 195 P HA 0.072 nan 4.420 nan 0.000 0.274 195 P C -1.067 176.274 177.300 0.068 0.000 1.237 195 P CA -0.354 62.769 63.100 0.039 0.000 0.793 195 P CB 0.563 32.300 31.700 0.062 0.000 0.977 196 K N 1.184 121.629 120.400 0.075 0.000 2.412 196 K HA 0.039 4.358 4.320 -0.002 0.000 0.281 196 K C 1.145 177.845 176.600 0.167 0.000 1.027 196 K CA -0.139 56.210 56.287 0.102 0.000 0.989 196 K CB 0.627 33.183 32.500 0.093 0.000 0.935 196 K HN 0.205 nan 8.250 nan 0.000 0.475 197 V N 2.494 122.454 119.914 0.076 0.000 2.453 197 V HA -0.073 4.046 4.120 -0.002 0.000 0.247 197 V C 1.171 177.260 176.094 -0.007 0.000 1.048 197 V CA 2.239 64.557 62.300 0.030 0.000 1.049 197 V CB -0.127 31.679 31.823 -0.028 0.000 0.672 197 V HN 0.879 nan 8.190 nan 0.000 0.457 198 G N -1.343 107.460 108.800 0.004 0.000 4.294 198 G HA2 0.147 4.106 3.960 -0.002 0.000 0.301 198 G HA3 0.147 4.106 3.960 -0.002 0.000 0.301 198 G C 0.488 175.387 174.900 -0.002 0.000 1.321 198 G CA 0.350 45.427 45.100 -0.038 0.000 1.190 198 G HN 0.698 nan 8.290 nan 0.000 0.600 199 Y N -1.004 119.291 120.300 -0.010 0.000 2.365 199 Y HA 0.227 4.776 4.550 -0.002 0.000 0.293 199 Y C 2.128 178.029 175.900 0.001 0.000 1.119 199 Y CA 0.594 58.691 58.100 -0.005 0.000 1.203 199 Y CB -0.065 38.396 38.460 0.001 0.000 1.026 199 Y HN 0.219 nan 8.280 nan 0.000 0.549 200 M N 1.399 120.710 119.600 -0.482 0.000 2.394 200 M HA -0.015 4.464 4.480 -0.002 0.000 0.264 200 M C 2.117 178.360 176.300 -0.095 0.000 1.073 200 M CA 1.407 56.527 55.300 -0.301 0.000 1.111 200 M CB -0.447 31.890 32.600 -0.437 0.000 1.401 200 M HN 0.320 nan 8.290 nan 0.000 0.448 201 K N -0.262 120.087 120.400 -0.086 0.000 2.155 201 K HA -0.121 4.198 4.320 -0.002 0.000 0.203 201 K C 1.220 177.815 176.600 -0.008 0.000 1.052 201 K CA 1.074 57.335 56.287 -0.044 0.000 0.948 201 K CB 0.104 32.577 32.500 -0.047 0.000 0.728 201 K HN 0.326 nan 8.250 nan 0.000 0.448 202 K N 0.338 120.749 120.400 0.018 0.000 2.404 202 K HA 0.068 4.387 4.320 -0.002 0.000 0.194 202 K C 0.004 176.632 176.600 0.047 0.000 1.023 202 K CA 0.028 56.334 56.287 0.032 0.000 1.094 202 K CB 0.557 33.081 32.500 0.040 0.000 0.841 202 K HN 0.080 nan 8.250 nan 0.000 0.523 203 Q N 1.049 120.887 119.800 0.063 0.000 2.337 203 Q HA 0.097 4.436 4.340 -0.002 0.000 0.255 203 Q C -2.004 174.022 176.000 0.043 0.000 0.997 203 Q CA -1.529 54.319 55.803 0.074 0.000 0.925 203 Q CB 1.271 30.084 28.738 0.125 0.000 1.212 203 Q HN 0.006 nan 8.270 nan 0.000 0.436 204 P HA -0.119 nan 4.420 nan 0.000 0.217 204 P C 0.478 177.792 177.300 0.023 0.000 1.150 204 P CA 1.216 64.331 63.100 0.023 0.000 0.832 204 P CB 0.479 32.192 31.700 0.021 0.000 0.787 205 D N -1.958 118.461 120.400 0.032 0.000 2.454 205 D HA 0.074 4.713 4.640 -0.002 0.000 0.214 205 D C 0.545 176.865 176.300 0.032 0.000 1.088 205 D CA -0.095 53.923 54.000 0.029 0.000 0.855 205 D CB 0.396 41.215 40.800 0.031 0.000 1.025 205 D HN -0.005 nan 8.370 nan 0.000 0.502 206 I N -2.018 118.579 120.570 0.044 0.000 2.957 206 I HA 0.617 4.786 4.170 -0.002 0.000 0.310 206 I C -0.778 175.360 176.117 0.035 0.000 1.063 206 I CA -0.468 60.860 61.300 0.047 0.000 1.033 206 I CB 1.740 39.783 38.000 0.073 0.000 1.230 206 I HN -0.229 nan 8.210 nan 0.000 0.447 207 T N 1.512 116.083 114.554 0.027 0.000 2.896 207 T HA 0.363 4.712 4.350 -0.002 0.000 0.297 207 T C 0.715 175.417 174.700 0.003 0.000 1.108 207 T CA -0.484 61.618 62.100 0.004 0.000 1.004 207 T CB 1.522 70.388 68.868 -0.002 0.000 1.159 207 T HN 0.783 nan 8.240 nan 0.000 0.499 208 N N 0.776 119.462 118.700 -0.024 0.000 2.094 208 N HA -0.156 4.583 4.740 -0.002 0.000 0.191 208 N C 1.979 177.501 175.510 0.020 0.000 1.023 208 N CA 1.494 54.535 53.050 -0.016 0.000 0.857 208 N CB -0.032 38.435 38.487 -0.033 0.000 1.013 208 N HN 0.499 nan 8.380 nan 0.000 0.426 209 S N 0.455 116.162 115.700 0.012 0.000 2.382 209 S HA -0.064 4.405 4.470 -0.002 0.000 0.228 209 S C 1.883 176.501 174.600 0.031 0.000 1.027 209 S CA 0.896 59.107 58.200 0.017 0.000 0.991 209 S CB -0.082 63.117 63.200 -0.003 0.000 0.823 209 S HN 0.240 nan 8.310 nan 0.000 0.469 210 M N 0.508 120.125 119.600 0.029 0.000 2.229 210 M HA -0.012 4.467 4.480 -0.002 0.000 0.264 210 M C 2.478 178.813 176.300 0.058 0.000 1.063 210 M CA 1.140 56.461 55.300 0.035 0.000 1.114 210 M CB -0.237 32.382 32.600 0.031 0.000 1.387 210 M HN 0.329 nan 8.290 nan 0.000 0.420 211 R N 0.399 120.940 120.500 0.070 0.000 2.092 211 R HA -0.093 4.246 4.340 -0.002 0.000 0.231 211 R C 2.047 178.407 176.300 0.101 0.000 1.119 211 R CA 1.424 57.582 56.100 0.096 0.000 0.970 211 R CB -0.157 30.208 30.300 0.107 0.000 0.864 211 R HN 0.338 nan 8.270 nan 0.000 0.440 212 A N 1.274 124.152 122.820 0.096 0.000 1.902 212 A HA -0.127 4.192 4.320 -0.002 0.000 0.217 212 A C 2.119 179.776 177.584 0.122 0.000 1.181 212 A CA 1.312 53.420 52.037 0.119 0.000 0.623 212 A CB -0.448 18.637 19.000 0.142 0.000 0.818 212 A HN 0.347 nan 8.150 nan 0.000 0.443 213 I N -0.907 119.724 120.570 0.102 0.000 2.286 213 I HA -0.218 3.951 4.170 -0.002 0.000 0.248 213 I C 2.424 178.632 176.117 0.151 0.000 1.115 213 I CA 1.105 62.468 61.300 0.105 0.000 1.392 213 I CB -0.325 37.708 38.000 0.055 0.000 1.065 213 I HN 0.376 nan 8.210 nan 0.000 0.418 214 L N 0.561 121.870 121.223 0.143 0.000 2.027 214 L HA -0.124 4.215 4.340 -0.002 0.000 0.206 214 L C 2.410 179.451 176.870 0.286 0.000 1.074 214 L CA 1.749 56.719 54.840 0.218 0.000 0.745 214 L CB -0.422 41.733 42.059 0.161 0.000 0.898 214 L HN -0.049 nan 8.230 nan 0.000 0.433 215 V N -0.088 119.932 119.914 0.177 0.000 2.407 215 V HA -0.308 3.811 4.120 -0.002 0.000 0.248 215 V C 2.299 178.463 176.094 0.116 0.000 1.055 215 V CA 1.966 64.336 62.300 0.118 0.000 1.049 215 V CB -0.798 31.062 31.823 0.061 0.000 0.662 215 V HN 0.584 nan 8.190 nan 0.000 0.455 216 D N -1.125 119.363 120.400 0.146 0.000 2.097 216 D HA -0.279 4.360 4.640 -0.002 0.000 0.195 216 D C 1.896 178.309 176.300 0.189 0.000 0.989 216 D CA 1.676 55.762 54.000 0.144 0.000 0.827 216 D CB -0.251 40.643 40.800 0.155 0.000 0.966 216 D HN 0.545 nan 8.370 nan 0.000 0.456 217 W N 0.775 122.106 121.300 0.051 0.000 2.363 217 W HA -0.056 4.603 4.660 -0.002 0.000 0.296 217 W C 1.594 178.153 176.519 0.067 0.000 1.212 217 W CA 1.059 58.438 57.345 0.057 0.000 1.260 217 W CB -0.321 29.173 29.460 0.058 0.000 1.131 217 W HN 0.043 nan 8.180 nan 0.000 0.530 218 L N -0.106 121.108 121.223 -0.015 0.000 2.275 218 L HA -0.189 4.150 4.340 -0.002 0.000 0.215 218 L C 2.140 178.917 176.870 -0.155 0.000 1.119 218 L CA 0.688 55.396 54.840 -0.220 0.000 0.790 218 L CB -0.783 41.249 42.059 -0.045 0.000 0.919 218 L HN -0.124 nan 8.230 nan 0.000 0.443 219 V N -0.476 119.400 119.914 -0.063 0.000 2.379 219 V HA -0.241 3.878 4.120 -0.002 0.000 0.245 219 V C 2.382 178.450 176.094 -0.044 0.000 1.044 219 V CA 1.622 63.904 62.300 -0.030 0.000 1.036 219 V CB -0.267 31.565 31.823 0.015 0.000 0.664 219 V HN 0.450 nan 8.190 nan 0.000 0.453 220 E N 0.051 120.213 120.200 -0.063 0.000 2.110 220 E HA -0.177 4.172 4.350 -0.002 0.000 0.193 220 E C 2.217 178.746 176.600 -0.119 0.000 0.988 220 E CA 1.371 57.734 56.400 -0.061 0.000 0.804 220 E CB 0.044 29.737 29.700 -0.012 0.000 0.745 220 E HN 0.424 nan 8.360 nan 0.000 0.458 221 V N 0.409 120.166 119.914 -0.262 0.000 2.343 221 V HA -0.208 3.911 4.120 -0.002 0.000 0.247 221 V C 2.370 178.455 176.094 -0.015 0.000 1.051 221 V CA 1.903 64.081 62.300 -0.203 0.000 1.036 221 V CB -0.922 30.624 31.823 -0.462 0.000 0.654 221 V HN 0.480 nan 8.190 nan 0.000 0.451 222 G N -0.503 108.272 108.800 -0.042 0.000 2.440 222 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.218 222 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.218 222 G C 1.499 176.421 174.900 0.037 0.000 1.154 222 G CA 0.772 45.886 45.100 0.022 0.000 0.767 222 G HN 0.493 nan 8.290 nan 0.000 0.552 223 E N 0.306 120.510 120.200 0.008 0.000 2.072 223 E HA -0.093 4.256 4.350 -0.002 0.000 0.191 223 E C 2.354 178.934 176.600 -0.032 0.000 0.985 223 E CA 1.146 57.546 56.400 -0.000 0.000 0.801 223 E CB -0.171 29.528 29.700 -0.002 0.000 0.750 223 E HN 0.537 nan 8.360 nan 0.000 0.452 224 E N 0.176 120.339 120.200 -0.062 0.000 2.077 224 E HA -0.172 4.177 4.350 -0.002 0.000 0.193 224 E C 0.826 177.225 176.600 -0.334 0.000 0.989 224 E CA 1.160 57.440 56.400 -0.200 0.000 0.800 224 E CB -0.179 29.373 29.700 -0.247 0.000 0.746 224 E HN 0.278 nan 8.360 nan 0.000 0.452 225 Y N 0.417 120.681 120.300 -0.059 0.000 2.625 225 Y HA 0.306 4.855 4.550 -0.002 0.000 0.285 225 Y C -0.235 175.653 175.900 -0.021 0.000 1.168 225 Y CA -0.200 57.867 58.100 -0.055 0.000 1.250 225 Y CB 0.105 38.503 38.460 -0.103 0.000 1.130 225 Y HN -0.121 nan 8.280 nan 0.000 0.526 226 K N 0.498 120.934 120.400 0.061 0.000 3.177 226 K HA -0.227 4.092 4.320 -0.002 0.000 0.266 226 K C -0.473 176.177 176.600 0.082 0.000 0.937 226 K CA 0.294 56.613 56.287 0.053 0.000 0.702 226 K CB -1.865 30.658 32.500 0.038 0.000 1.365 226 K HN 0.436 nan 8.250 nan 0.000 0.466 227 L N 0.883 122.163 121.223 0.095 0.000 2.456 227 L HA 0.135 4.474 4.340 -0.002 0.000 0.257 227 L C 1.296 178.217 176.870 0.084 0.000 1.162 227 L CA -0.669 54.227 54.840 0.094 0.000 0.808 227 L CB 0.462 42.579 42.059 0.096 0.000 1.136 227 L HN 0.162 nan 8.230 nan 0.000 0.466 228 Q N 0.774 120.624 119.800 0.084 0.000 2.312 228 Q HA 0.105 4.444 4.340 -0.002 0.000 0.236 228 Q C 0.413 176.480 176.000 0.112 0.000 0.965 228 Q CA -0.332 55.526 55.803 0.092 0.000 0.894 228 Q CB 0.736 29.520 28.738 0.077 0.000 1.225 228 Q HN 0.456 nan 8.270 nan 0.000 0.478 229 N N 1.237 120.023 118.700 0.144 0.000 2.244 229 N HA -0.166 4.573 4.740 -0.002 0.000 0.183 229 N C 1.404 177.057 175.510 0.238 0.000 1.016 229 N CA 0.850 54.018 53.050 0.198 0.000 0.866 229 N CB 0.137 38.772 38.487 0.246 0.000 0.980 229 N HN 0.563 nan 8.380 nan 0.000 0.430 230 E N 0.530 120.820 120.200 0.151 0.000 2.110 230 E HA -0.074 4.275 4.350 -0.002 0.000 0.193 230 E C 1.435 178.104 176.600 0.114 0.000 0.988 230 E CA 1.343 57.811 56.400 0.114 0.000 0.804 230 E CB -0.318 29.418 29.700 0.060 0.000 0.745 230 E HN 0.232 nan 8.360 nan 0.000 0.458 231 T N 1.154 115.767 114.554 0.099 0.000 2.720 231 T HA -0.172 4.176 4.350 -0.002 0.000 0.268 231 T C 1.710 176.424 174.700 0.023 0.000 1.037 231 T CA 1.284 63.427 62.100 0.071 0.000 1.144 231 T CB -0.427 68.493 68.868 0.086 0.000 0.864 231 T HN 0.179 nan 8.240 nan 0.000 0.444 232 L N 0.811 122.058 121.223 0.039 0.000 1.989 232 L HA -0.124 4.215 4.340 -0.002 0.000 0.211 232 L C 2.246 179.058 176.870 -0.097 0.000 1.071 232 L CA 1.994 56.816 54.840 -0.031 0.000 0.749 232 L CB -0.865 41.173 42.059 -0.035 0.000 0.890 232 L HN 0.272 nan 8.230 nan 0.000 0.431 233 H N -0.842 118.189 119.070 -0.066 0.000 2.352 233 H HA -0.142 4.413 4.556 -0.002 0.000 0.299 233 H C 2.203 177.420 175.328 -0.185 0.000 1.097 233 H CA 2.264 58.257 56.048 -0.092 0.000 1.311 233 H CB -0.297 29.427 29.762 -0.063 0.000 1.377 233 H HN 0.306 nan 8.280 nan 0.000 0.504 234 L N -0.403 120.743 121.223 -0.128 0.000 2.046 234 L HA -0.185 4.154 4.340 -0.002 0.000 0.208 234 L C 2.702 179.045 176.870 -0.878 0.000 1.077 234 L CA 0.901 55.459 54.840 -0.471 0.000 0.747 234 L CB -0.476 41.346 42.059 -0.395 0.000 0.896 234 L HN 0.357 nan 8.230 nan 0.000 0.432 235 A N -0.395 122.125 122.820 -0.501 0.000 1.902 235 A HA -0.154 4.165 4.320 -0.002 0.000 0.217 235 A C 2.269 179.716 177.584 -0.228 0.000 1.181 235 A CA 1.855 53.683 52.037 -0.348 0.000 0.623 235 A CB -0.798 18.125 19.000 -0.128 0.000 0.818 235 A HN 0.218 nan 8.150 nan 0.000 0.443 236 V N 1.196 121.005 119.914 -0.175 0.000 2.515 236 V HA -0.231 3.888 4.120 -0.002 0.000 0.250 236 V C 2.429 178.484 176.094 -0.065 0.000 1.058 236 V CA 1.904 64.155 62.300 -0.082 0.000 1.064 236 V CB -1.044 30.733 31.823 -0.076 0.000 0.675 236 V HN 0.758 nan 8.190 nan 0.000 0.461 237 N N -0.027 118.587 118.700 -0.142 0.000 2.120 237 N HA -0.209 4.530 4.740 -0.002 0.000 0.188 237 N C 1.957 177.503 175.510 0.060 0.000 1.024 237 N CA 1.636 54.647 53.050 -0.064 0.000 0.852 237 N CB -0.118 38.305 38.487 -0.106 0.000 1.003 237 N HN 0.480 nan 8.380 nan 0.000 0.424 238 Y N 1.421 121.696 120.300 -0.041 0.000 2.200 238 Y HA -0.017 4.532 4.550 -0.002 0.000 0.290 238 Y C 2.448 178.336 175.900 -0.019 0.000 1.137 238 Y CA 0.205 58.275 58.100 -0.050 0.000 1.163 238 Y CB -0.819 37.587 38.460 -0.090 0.000 0.988 238 Y HN 0.046 nan 8.280 nan 0.000 0.518 239 I N -0.035 120.603 120.570 0.112 0.000 2.179 239 I HA -0.286 3.883 4.170 -0.002 0.000 0.242 239 I C 1.916 178.061 176.117 0.047 0.000 1.088 239 I CA 1.620 62.959 61.300 0.066 0.000 1.357 239 I CB -0.289 37.740 38.000 0.049 0.000 1.051 239 I HN 0.108 nan 8.210 nan 0.000 0.409 240 D N 0.484 120.896 120.400 0.019 0.000 2.149 240 D HA -0.110 4.529 4.640 -0.002 0.000 0.201 240 D C 2.343 178.502 176.300 -0.234 0.000 0.972 240 D CA 1.029 54.966 54.000 -0.104 0.000 0.835 240 D CB -0.140 40.702 40.800 0.070 0.000 0.966 240 D HN 0.268 nan 8.370 nan 0.000 0.476 241 R N -0.555 119.909 120.500 -0.059 0.000 2.115 241 R HA -0.036 4.303 4.340 -0.002 0.000 0.226 241 R C 2.122 178.377 176.300 -0.075 0.000 1.100 241 R CA 0.482 56.547 56.100 -0.059 0.000 0.980 241 R CB -0.249 30.060 30.300 0.015 0.000 0.875 241 R HN 0.136 nan 8.270 nan 0.000 0.445 242 F N 0.990 120.851 119.950 -0.147 0.000 2.128 242 F HA -0.050 4.476 4.527 -0.001 0.000 0.295 242 F C 1.590 177.281 175.800 -0.183 0.000 1.100 242 F CA 1.270 59.188 58.000 -0.136 0.000 1.260 242 F CB -0.001 38.942 39.000 -0.095 0.000 1.009 242 F HN -0.119 nan 8.300 nan 0.000 0.476 243 L N -0.535 120.665 121.223 -0.038 0.000 2.551 243 L HA -0.102 4.237 4.340 -0.002 0.000 0.228 243 L C 2.076 178.660 176.870 -0.477 0.000 1.153 243 L CA 0.505 55.218 54.840 -0.212 0.000 0.851 243 L CB -0.630 41.308 42.059 -0.202 0.000 0.959 243 L HN 0.081 nan 8.230 nan 0.000 0.451 244 S N -0.842 114.558 115.700 -0.500 0.000 2.470 244 S HA -0.057 4.412 4.470 -0.002 0.000 0.225 244 S C 1.891 176.384 174.600 -0.178 0.000 1.006 244 S CA 1.172 59.183 58.200 -0.314 0.000 0.934 244 S CB 0.153 63.216 63.200 -0.229 0.000 0.778 244 S HN 0.594 nan 8.310 nan 0.000 0.517 245 S N -0.546 115.010 115.700 -0.239 0.000 2.604 245 S HA 0.416 4.885 4.470 -0.002 0.000 0.235 245 S C 0.239 174.688 174.600 -0.252 0.000 1.043 245 S CA -0.381 57.693 58.200 -0.211 0.000 0.997 245 S CB 0.285 63.358 63.200 -0.211 0.000 0.956 245 S HN 0.129 nan 8.310 nan 0.000 0.535 246 M N 2.174 121.569 119.600 -0.341 0.000 2.326 246 M HA 0.494 4.973 4.480 -0.002 0.000 0.306 246 M C -0.972 175.251 176.300 -0.127 0.000 1.054 246 M CA -0.237 54.872 55.300 -0.318 0.000 0.922 246 M CB 1.694 33.885 32.600 -0.682 0.000 1.632 246 M HN -0.064 nan 8.290 nan 0.000 0.436 247 S N 2.131 117.800 115.700 -0.051 0.000 2.499 247 S HA 0.591 5.060 4.470 -0.002 0.000 0.275 247 S C -0.104 174.532 174.600 0.059 0.000 1.257 247 S CA -0.597 57.613 58.200 0.018 0.000 1.050 247 S CB 0.758 63.966 63.200 0.015 0.000 0.937 247 S HN 0.478 nan 8.310 nan 0.000 0.490 248 V N 4.495 124.464 119.914 0.092 0.000 2.656 248 V HA 0.405 4.524 4.120 -0.002 0.000 0.307 248 V C -0.520 175.622 176.094 0.081 0.000 1.051 248 V CA -0.915 61.451 62.300 0.109 0.000 0.893 248 V CB 1.781 33.696 31.823 0.153 0.000 0.999 248 V HN 0.589 nan 8.190 nan 0.000 0.426 249 L N 4.478 125.742 121.223 0.068 0.000 2.421 249 L HA 0.468 4.807 4.340 -0.002 0.000 0.263 249 L C 1.952 178.855 176.870 0.055 0.000 1.122 249 L CA 0.059 54.932 54.840 0.054 0.000 0.804 249 L CB 0.732 42.819 42.059 0.046 0.000 1.150 249 L HN 0.771 nan 8.230 nan 0.000 0.457 250 R N 0.913 121.439 120.500 0.043 0.000 2.159 250 R HA -0.095 4.244 4.340 -0.002 0.000 0.237 250 R C 1.198 177.523 176.300 0.041 0.000 1.131 250 R CA 1.422 57.543 56.100 0.036 0.000 0.982 250 R CB -0.810 29.502 30.300 0.021 0.000 0.868 250 R HN 0.757 nan 8.270 nan 0.000 0.453 251 G N 0.835 109.665 108.800 0.050 0.000 2.813 251 G HA2 -0.044 3.915 3.960 -0.002 0.000 0.209 251 G HA3 -0.044 3.915 3.960 -0.002 0.000 0.209 251 G C 1.097 176.094 174.900 0.161 0.000 1.150 251 G CA -0.130 45.013 45.100 0.071 0.000 0.785 251 G HN 0.131 nan 8.290 nan 0.000 0.535 252 K N -0.259 120.212 120.400 0.118 0.000 2.402 252 K HA 0.268 4.587 4.320 -0.002 0.000 0.204 252 K C 1.648 178.258 176.600 0.018 0.000 1.056 252 K CA -0.421 55.920 56.287 0.090 0.000 1.069 252 K CB 0.433 32.964 32.500 0.051 0.000 0.888 252 K HN 0.253 nan 8.250 nan 0.000 0.546 253 L N 1.911 123.162 121.223 0.047 0.000 2.056 253 L HA -0.068 4.271 4.340 -0.002 0.000 0.207 253 L C 2.305 179.175 176.870 -0.000 0.000 1.078 253 L CA 1.942 56.797 54.840 0.026 0.000 0.749 253 L CB -0.262 41.825 42.059 0.046 0.000 0.901 253 L HN 0.209 nan 8.230 nan 0.000 0.433 254 Q N -1.310 118.506 119.800 0.025 0.000 2.224 254 Q HA -0.191 4.148 4.340 -0.002 0.000 0.203 254 Q C 2.131 178.097 176.000 -0.058 0.000 0.970 254 Q CA 1.302 57.106 55.803 0.003 0.000 0.865 254 Q CB -0.076 28.660 28.738 -0.003 0.000 0.922 254 Q HN 0.493 nan 8.270 nan 0.000 0.445 255 L N -0.231 120.806 121.223 -0.309 0.000 2.056 255 L HA -0.111 4.228 4.340 -0.002 0.000 0.207 255 L C 2.029 178.694 176.870 -0.342 0.000 1.078 255 L CA 1.346 55.792 54.840 -0.656 0.000 0.749 255 L CB -0.508 40.956 42.059 -0.992 0.000 0.901 255 L HN 0.038 nan 8.230 nan 0.000 0.433 256 V N -0.035 119.715 119.914 -0.274 0.000 2.427 256 V HA -0.171 3.948 4.120 -0.002 0.000 0.248 256 V C 2.581 178.550 176.094 -0.209 0.000 1.051 256 V CA 1.637 63.733 62.300 -0.340 0.000 1.048 256 V CB -1.521 30.091 31.823 -0.351 0.000 0.666 256 V HN 0.613 nan 8.190 nan 0.000 0.456 257 G N -0.162 108.602 108.800 -0.059 0.000 2.402 257 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.216 257 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.216 257 G C 1.685 176.645 174.900 0.101 0.000 1.162 257 G CA 1.471 46.615 45.100 0.074 0.000 0.777 257 G HN 0.477 nan 8.290 nan 0.000 0.539 258 T N 1.866 116.493 114.554 0.120 0.000 2.684 258 T HA -0.037 4.312 4.350 -0.002 0.000 0.267 258 T C 2.804 177.412 174.700 -0.154 0.000 1.036 258 T CA 1.653 63.812 62.100 0.099 0.000 1.148 258 T CB -0.440 68.510 68.868 0.136 0.000 0.863 258 T HN 0.365 nan 8.240 nan 0.000 0.436 259 A N 1.558 124.260 122.820 -0.197 0.000 1.902 259 A HA 0.189 4.508 4.320 -0.002 0.000 0.217 259 A C 2.699 180.154 177.584 -0.215 0.000 1.181 259 A CA 1.814 53.700 52.037 -0.252 0.000 0.623 259 A CB -1.208 17.637 19.000 -0.258 0.000 0.818 259 A HN 0.513 nan 8.150 nan 0.000 0.443 260 A N -0.996 121.738 122.820 -0.143 0.000 1.892 260 A HA -0.215 4.104 4.320 -0.002 0.000 0.218 260 A C 2.186 179.770 177.584 -0.001 0.000 1.188 260 A CA 2.436 54.472 52.037 -0.003 0.000 0.631 260 A CB -0.486 18.526 19.000 0.019 0.000 0.822 260 A HN 0.523 nan 8.150 nan 0.000 0.447 261 M N -1.152 118.401 119.600 -0.079 0.000 2.200 261 M HA 0.019 4.498 4.480 -0.002 0.000 0.265 261 M C 1.825 177.999 176.300 -0.211 0.000 1.066 261 M CA 1.231 56.496 55.300 -0.058 0.000 1.127 261 M CB -0.522 32.107 32.600 0.048 0.000 1.379 261 M HN 0.385 nan 8.290 nan 0.000 0.420 262 L N -0.345 120.503 121.223 -0.626 0.000 2.017 262 L HA -0.124 4.215 4.340 -0.002 0.000 0.208 262 L C 2.006 178.735 176.870 -0.235 0.000 1.073 262 L CA 1.877 56.253 54.840 -0.773 0.000 0.745 262 L CB -0.829 40.701 42.059 -0.882 0.000 0.894 262 L HN 0.368 nan 8.230 nan 0.000 0.432 263 L N -0.504 120.633 121.223 -0.142 0.000 2.017 263 L HA -0.195 4.144 4.340 -0.002 0.000 0.208 263 L C 2.643 179.603 176.870 0.149 0.000 1.073 263 L CA 1.401 56.227 54.840 -0.024 0.000 0.745 263 L CB -0.853 41.146 42.059 -0.101 0.000 0.894 263 L HN 0.384 nan 8.230 nan 0.000 0.432 264 A N -1.219 121.745 122.820 0.239 0.000 2.019 264 A HA -0.166 4.153 4.320 -0.002 0.000 0.219 264 A C 2.460 180.169 177.584 0.208 0.000 1.164 264 A CA 1.906 54.105 52.037 0.270 0.000 0.644 264 A CB -0.450 18.596 19.000 0.078 0.000 0.805 264 A HN 0.392 nan 8.150 nan 0.000 0.449 265 S N -0.370 115.419 115.700 0.147 0.000 2.371 265 S HA -0.096 4.373 4.470 -0.002 0.000 0.224 265 S C 1.924 176.610 174.600 0.143 0.000 1.029 265 S CA 1.449 59.744 58.200 0.158 0.000 0.978 265 S CB -0.154 63.180 63.200 0.224 0.000 0.833 265 S HN 0.645 nan 8.310 nan 0.000 0.466 266 K N 0.105 120.584 120.400 0.131 0.000 2.097 266 K HA -0.004 4.315 4.320 -0.002 0.000 0.205 266 K C 1.791 178.466 176.600 0.126 0.000 1.050 266 K CA 1.026 57.380 56.287 0.111 0.000 0.938 266 K CB -0.219 32.332 32.500 0.086 0.000 0.718 266 K HN 0.297 nan 8.250 nan 0.000 0.442 267 F N 1.792 121.772 119.950 0.050 0.000 2.113 267 F HA -0.170 4.356 4.527 -0.002 0.000 0.297 267 F C 2.286 178.110 175.800 0.041 0.000 1.103 267 F CA 1.627 59.659 58.000 0.054 0.000 1.248 267 F CB 0.184 39.242 39.000 0.097 0.000 0.999 267 F HN -0.061 nan 8.300 nan 0.000 0.475 268 E N -0.114 120.184 120.200 0.164 0.000 2.244 268 E HA 0.027 4.376 4.350 -0.002 0.000 0.196 268 E C 0.363 176.963 176.600 0.000 0.000 0.939 268 E CA 0.170 56.614 56.400 0.073 0.000 0.884 268 E CB -0.085 29.729 29.700 0.189 0.000 0.850 268 E HN 0.181 nan 8.360 nan 0.000 0.481 269 E N 0.646 120.863 120.200 0.027 0.000 2.366 269 E HA 0.062 4.411 4.350 -0.002 0.000 0.266 269 E C 1.373 177.920 176.600 -0.089 0.000 1.051 269 E CA -0.078 56.317 56.400 -0.008 0.000 0.884 269 E CB 1.035 30.768 29.700 0.055 0.000 1.006 269 E HN 0.214 nan 8.360 nan 0.000 0.417 270 I N 1.318 121.761 120.570 -0.212 0.000 2.091 270 I HA -0.290 3.879 4.170 -0.002 0.000 0.239 270 I C 0.426 176.327 176.117 -0.359 0.000 1.061 270 I CA 1.506 62.565 61.300 -0.401 0.000 1.317 270 I CB -0.172 37.365 38.000 -0.771 0.000 1.031 270 I HN 0.435 nan 8.210 nan 0.000 0.401 271 Y N 0.164 120.478 120.300 0.024 0.000 2.317 271 Y HA 0.599 5.149 4.550 -0.000 0.000 0.325 271 Y C -2.775 173.151 175.900 0.045 0.000 1.066 271 Y CA -4.378 53.740 58.100 0.031 0.000 1.203 271 Y CB -1.174 37.300 38.460 0.024 0.000 1.127 271 Y HN -0.102 nan 8.280 nan 0.000 0.451 272 P HA 0.398 nan 4.420 nan 0.000 0.276 272 P C -2.596 174.802 177.300 0.164 0.000 1.261 272 P CA -1.439 61.778 63.100 0.196 0.000 0.800 272 P CB 0.610 32.427 31.700 0.195 0.000 1.066 273 P HA 0.138 nan 4.420 nan 0.000 0.268 273 P C -0.146 177.201 177.300 0.078 0.000 1.208 273 P CA 0.168 63.231 63.100 -0.062 0.000 0.777 273 P CB 0.284 31.642 31.700 -0.570 0.000 0.875 274 E N -0.092 120.128 120.200 0.034 0.000 2.409 274 E HA 0.022 4.371 4.350 -0.002 0.000 0.257 274 E C 1.173 177.883 176.600 0.184 0.000 1.150 274 E CA -0.525 55.933 56.400 0.097 0.000 0.942 274 E CB 0.270 30.001 29.700 0.052 0.000 0.979 274 E HN 0.073 nan 8.360 nan 0.000 0.447 275 V N 1.499 121.530 119.914 0.194 0.000 2.407 275 V HA -0.282 3.837 4.120 -0.002 0.000 0.248 275 V C 2.011 178.233 176.094 0.214 0.000 1.055 275 V CA 2.205 64.650 62.300 0.242 0.000 1.049 275 V CB -0.873 31.031 31.823 0.135 0.000 0.662 275 V HN 0.831 nan 8.190 nan 0.000 0.455 276 A N -0.204 122.697 122.820 0.134 0.000 1.948 276 A HA -0.242 4.077 4.320 -0.002 0.000 0.220 276 A C 2.222 179.883 177.584 0.129 0.000 1.177 276 A CA 1.862 53.968 52.037 0.116 0.000 0.636 276 A CB -0.392 18.649 19.000 0.069 0.000 0.815 276 A HN 0.566 nan 8.150 nan 0.000 0.449 277 E N -1.053 119.182 120.200 0.058 0.000 2.107 277 E HA -0.119 4.230 4.350 -0.002 0.000 0.191 277 E C 1.612 178.190 176.600 -0.037 0.000 0.982 277 E CA 0.842 57.240 56.400 -0.003 0.000 0.809 277 E CB -0.346 29.217 29.700 -0.229 0.000 0.756 277 E HN 0.712 nan 8.360 nan 0.000 0.459 278 F N 0.502 120.463 119.950 0.020 0.000 2.407 278 F HA -0.112 4.414 4.527 -0.002 0.000 0.299 278 F C 2.305 178.191 175.800 0.143 0.000 1.097 278 F CA 0.446 58.469 58.000 0.037 0.000 1.422 278 F CB -0.202 38.798 39.000 0.001 0.000 1.067 278 F HN -0.155 nan 8.300 nan 0.000 0.539 279 V N -1.305 118.795 119.914 0.310 0.000 2.407 279 V HA -0.286 3.833 4.120 -0.002 0.000 0.245 279 V C 2.024 178.280 176.094 0.270 0.000 1.041 279 V CA 1.484 63.947 62.300 0.272 0.000 1.040 279 V CB -0.857 31.096 31.823 0.217 0.000 0.671 279 V HN 0.338 nan 8.190 nan 0.000 0.455 280 Y N 1.781 122.169 120.300 0.147 0.000 2.224 280 Y HA -0.225 4.324 4.550 -0.000 0.000 0.289 280 Y C 2.259 178.268 175.900 0.181 0.000 1.146 280 Y CA 2.080 60.262 58.100 0.136 0.000 1.182 280 Y CB -0.254 38.275 38.460 0.115 0.000 0.983 280 Y HN 0.413 nan 8.280 nan 0.000 0.524 281 I N -1.894 118.785 120.570 0.182 0.000 2.676 281 I HA -0.086 4.083 4.170 -0.002 0.000 0.259 281 I C 1.844 178.175 176.117 0.356 0.000 1.194 281 I CA 1.647 63.074 61.300 0.211 0.000 1.473 281 I CB -0.877 37.293 38.000 0.282 0.000 1.096 281 I HN 0.248 nan 8.210 nan 0.000 0.443 282 T N -2.918 111.822 114.554 0.310 0.000 3.113 282 T HA -0.015 4.334 4.350 -0.002 0.000 0.256 282 T C 0.882 175.590 174.700 0.014 0.000 1.131 282 T CA 0.461 62.683 62.100 0.204 0.000 1.074 282 T CB -0.392 68.636 68.868 0.266 0.000 0.944 282 T HN 0.532 nan 8.240 nan 0.000 0.516 283 D N 2.004 122.383 120.400 -0.034 0.000 2.767 283 D HA -0.146 4.493 4.640 -0.002 0.000 0.239 283 D C -0.622 175.650 176.300 -0.047 0.000 1.103 283 D CA 0.842 54.785 54.000 -0.095 0.000 0.710 283 D CB -2.157 38.582 40.800 -0.100 0.000 1.084 283 D HN 0.612 nan 8.370 nan 0.000 0.435 284 D N -1.361 119.050 120.400 0.017 0.000 2.782 284 D HA -0.253 4.386 4.640 -0.002 0.000 0.230 284 D C 1.523 177.798 176.300 -0.041 0.000 1.165 284 D CA 1.579 55.602 54.000 0.039 0.000 0.664 284 D CB -1.291 39.545 40.800 0.060 0.000 1.056 284 D HN 0.618 nan 8.370 nan 0.000 0.423 285 T N -3.809 110.662 114.554 -0.138 0.000 2.995 285 T HA -0.084 4.265 4.350 -0.002 0.000 0.269 285 T C 0.604 175.008 174.700 -0.494 0.000 1.091 285 T CA 0.739 62.628 62.100 -0.352 0.000 1.128 285 T CB 0.041 68.607 68.868 -0.504 0.000 0.891 285 T HN 0.296 nan 8.240 nan 0.000 0.492 286 Y N 1.470 121.781 120.300 0.018 0.000 2.598 286 Y HA 0.571 5.120 4.550 -0.002 0.000 0.340 286 Y C 0.748 176.672 175.900 0.040 0.000 1.038 286 Y CA -1.356 56.758 58.100 0.024 0.000 1.100 286 Y CB 1.519 39.993 38.460 0.024 0.000 1.281 286 Y HN 0.088 nan 8.280 nan 0.000 0.488 287 T N -2.363 112.320 114.554 0.214 0.000 2.902 287 T HA 0.255 4.604 4.350 -0.002 0.000 0.280 287 T C 1.003 175.776 174.700 0.123 0.000 0.992 287 T CA -0.869 61.312 62.100 0.135 0.000 1.015 287 T CB 1.456 70.380 68.868 0.092 0.000 1.044 287 T HN 0.761 nan 8.240 nan 0.000 0.520 288 K N 0.278 120.738 120.400 0.100 0.000 2.152 288 K HA -0.169 4.150 4.320 -0.002 0.000 0.206 288 K C 2.095 178.729 176.600 0.057 0.000 1.048 288 K CA 1.434 57.773 56.287 0.085 0.000 0.933 288 K CB -0.156 32.391 32.500 0.078 0.000 0.721 288 K HN 0.610 nan 8.250 nan 0.000 0.447 289 K N 0.981 121.410 120.400 0.049 0.000 2.025 289 K HA -0.147 4.172 4.320 -0.002 0.000 0.207 289 K C 2.061 178.671 176.600 0.016 0.000 1.049 289 K CA 1.603 57.907 56.287 0.028 0.000 0.933 289 K CB -0.001 32.515 32.500 0.026 0.000 0.714 289 K HN 0.174 nan 8.250 nan 0.000 0.438 290 Q N -0.418 119.400 119.800 0.029 0.000 2.061 290 Q HA -0.158 4.181 4.340 -0.002 0.000 0.204 290 Q C 2.035 178.004 176.000 -0.051 0.000 0.984 290 Q CA 1.853 57.658 55.803 0.003 0.000 0.846 290 Q CB -0.112 28.657 28.738 0.052 0.000 0.902 290 Q HN 0.124 nan 8.270 nan 0.000 0.421 291 V N 0.605 120.498 119.914 -0.035 0.000 2.295 291 V HA -0.253 3.866 4.120 -0.002 0.000 0.246 291 V C 2.094 178.144 176.094 -0.074 0.000 1.049 291 V CA 1.350 63.605 62.300 -0.076 0.000 1.024 291 V CB -0.452 31.360 31.823 -0.018 0.000 0.648 291 V HN 0.310 nan 8.190 nan 0.000 0.447 292 L N -0.172 121.032 121.223 -0.031 0.000 2.131 292 L HA -0.077 4.262 4.340 -0.002 0.000 0.210 292 L C 2.562 179.425 176.870 -0.012 0.000 1.092 292 L CA 1.722 56.550 54.840 -0.020 0.000 0.759 292 L CB -1.047 41.015 42.059 0.005 0.000 0.903 292 L HN 0.283 nan 8.230 nan 0.000 0.435 293 R N -1.659 118.826 120.500 -0.025 0.000 2.119 293 R HA -0.066 4.273 4.340 -0.002 0.000 0.222 293 R C 2.043 178.333 176.300 -0.016 0.000 1.088 293 R CA 0.904 56.985 56.100 -0.032 0.000 0.984 293 R CB -0.559 29.712 30.300 -0.048 0.000 0.884 293 R HN 0.285 nan 8.270 nan 0.000 0.447 294 M N 1.540 121.104 119.600 -0.059 0.000 2.200 294 M HA -0.094 4.385 4.480 -0.002 0.000 0.265 294 M C 2.032 178.269 176.300 -0.106 0.000 1.066 294 M CA 1.556 56.797 55.300 -0.100 0.000 1.127 294 M CB -0.237 32.249 32.600 -0.190 0.000 1.379 294 M HN 0.091 nan 8.290 nan 0.000 0.420 295 E N -1.199 118.941 120.200 -0.100 0.000 2.070 295 E HA -0.338 4.011 4.350 -0.002 0.000 0.197 295 E C 2.033 178.584 176.600 -0.082 0.000 1.004 295 E CA 1.989 58.317 56.400 -0.119 0.000 0.805 295 E CB -0.392 29.246 29.700 -0.103 0.000 0.744 295 E HN 0.803 nan 8.360 nan 0.000 0.451 296 H N -0.375 118.630 119.070 -0.108 0.000 2.353 296 H HA -0.144 4.411 4.556 -0.002 0.000 0.300 296 H C 2.171 177.452 175.328 -0.078 0.000 1.090 296 H CA 1.617 57.615 56.048 -0.082 0.000 1.327 296 H CB -0.022 29.723 29.762 -0.028 0.000 1.383 296 H HN 0.224 nan 8.280 nan 0.000 0.508 297 L N 0.018 121.346 121.223 0.175 0.000 2.156 297 L HA -0.070 4.269 4.340 -0.002 0.000 0.208 297 L C 2.122 179.074 176.870 0.137 0.000 1.095 297 L CA 0.976 55.923 54.840 0.178 0.000 0.770 297 L CB -0.351 41.813 42.059 0.175 0.000 0.914 297 L HN 0.243 nan 8.230 nan 0.000 0.439 298 V N -0.507 119.422 119.914 0.025 0.000 2.358 298 V HA -0.271 3.848 4.120 -0.002 0.000 0.246 298 V C 2.506 178.505 176.094 -0.160 0.000 1.047 298 V CA 1.796 64.100 62.300 0.007 0.000 1.035 298 V CB -0.491 31.206 31.823 -0.211 0.000 0.658 298 V HN 0.404 nan 8.190 nan 0.000 0.452 299 L N -0.041 120.968 121.223 -0.357 0.000 2.042 299 L HA -0.224 4.115 4.340 -0.002 0.000 0.210 299 L C 2.630 179.190 176.870 -0.517 0.000 1.076 299 L CA 1.927 56.342 54.840 -0.708 0.000 0.749 299 L CB -0.592 40.769 42.059 -1.163 0.000 0.893 299 L HN 0.329 nan 8.230 nan 0.000 0.432 300 K N 0.095 120.337 120.400 -0.264 0.000 2.026 300 K HA -0.159 4.160 4.320 -0.002 0.000 0.208 300 K C 1.973 178.548 176.600 -0.042 0.000 1.048 300 K CA 1.588 57.832 56.287 -0.072 0.000 0.929 300 K CB 0.018 32.519 32.500 0.001 0.000 0.713 300 K HN 0.112 nan 8.250 nan 0.000 0.439 301 V N 1.758 121.646 119.914 -0.044 0.000 2.453 301 V HA -0.182 3.937 4.120 -0.002 0.000 0.247 301 V C 2.166 178.216 176.094 -0.074 0.000 1.048 301 V CA 1.276 63.532 62.300 -0.073 0.000 1.049 301 V CB -0.237 31.504 31.823 -0.137 0.000 0.672 301 V HN 0.327 nan 8.190 nan 0.000 0.457 302 L N 0.870 122.043 121.223 -0.085 0.000 2.552 302 L HA 0.015 4.354 4.340 -0.002 0.000 0.227 302 L C 1.438 178.265 176.870 -0.071 0.000 1.146 302 L CA 0.994 55.772 54.840 -0.103 0.000 0.858 302 L CB -1.076 40.865 42.059 -0.198 0.000 0.969 302 L HN 0.734 nan 8.230 nan 0.000 0.451 303 T N -3.617 110.921 114.554 -0.027 0.000 3.946 303 T HA -0.327 4.022 4.350 -0.002 0.000 0.356 303 T C 0.381 175.217 174.700 0.226 0.000 0.758 303 T CA 0.625 62.786 62.100 0.102 0.000 1.911 303 T CB -2.796 66.108 68.868 0.059 0.000 1.835 303 T HN 0.377 nan 8.240 nan 0.000 0.807 304 F N -1.063 118.820 119.950 -0.111 0.000 3.093 304 F HA -0.171 4.355 4.527 -0.002 0.000 0.283 304 F C 0.566 176.298 175.800 -0.113 0.000 0.848 304 F CA 1.214 59.143 58.000 -0.118 0.000 1.059 304 F CB -1.316 37.635 39.000 -0.081 0.000 1.191 304 F HN 0.512 nan 8.300 nan 0.000 0.514 305 D N 1.838 122.235 120.400 -0.005 0.000 2.483 305 D HA 0.296 4.935 4.640 -0.002 0.000 0.220 305 D C 1.126 177.340 176.300 -0.143 0.000 1.173 305 D CA -0.034 53.946 54.000 -0.035 0.000 0.964 305 D CB 0.510 41.300 40.800 -0.017 0.000 1.046 305 D HN 0.346 nan 8.370 nan 0.000 0.517 306 L N 0.434 121.529 121.223 -0.213 0.000 2.638 306 L HA 0.192 4.531 4.340 -0.002 0.000 0.232 306 L C 1.335 177.898 176.870 -0.510 0.000 1.099 306 L CA 0.055 54.640 54.840 -0.424 0.000 0.883 306 L CB 0.361 42.067 42.059 -0.588 0.000 1.136 306 L HN 0.167 nan 8.230 nan 0.000 0.492 307 A N 1.399 124.028 122.820 -0.318 0.000 3.063 307 A HA 0.581 4.900 4.320 -0.002 0.000 0.263 307 A C 0.560 178.103 177.584 -0.067 0.000 1.736 307 A CA -0.135 51.812 52.037 -0.151 0.000 1.408 307 A CB -0.655 18.427 19.000 0.137 0.000 1.108 307 A HN 0.196 nan 8.150 nan 0.000 0.621 308 A N 2.309 125.081 122.820 -0.080 0.000 2.290 308 A HA 0.707 5.026 4.320 -0.002 0.000 0.310 308 A C -2.659 174.896 177.584 -0.048 0.000 1.202 308 A CA -1.766 50.248 52.037 -0.038 0.000 0.837 308 A CB 0.220 19.226 19.000 0.010 0.000 1.139 308 A HN 0.423 nan 8.150 nan 0.000 0.509 309 P HA 0.242 nan 4.420 nan 0.000 0.266 309 P C -0.003 177.293 177.300 -0.007 0.000 1.195 309 P CA 0.409 63.465 63.100 -0.073 0.000 0.768 309 P CB 0.794 32.481 31.700 -0.022 0.000 0.838 310 T N -1.942 112.584 114.554 -0.046 0.000 2.901 310 T HA 0.294 4.643 4.350 -0.002 0.000 0.293 310 T C 0.941 175.637 174.700 -0.007 0.000 1.084 310 T CA -0.770 61.325 62.100 -0.009 0.000 1.008 310 T CB 0.665 69.490 68.868 -0.071 0.000 1.170 310 T HN -0.047 nan 8.240 nan 0.000 0.509 311 V N 1.418 121.324 119.914 -0.013 0.000 2.332 311 V HA -0.176 3.943 4.120 -0.002 0.000 0.248 311 V C 2.755 178.709 176.094 -0.232 0.000 1.055 311 V CA 2.536 64.808 62.300 -0.047 0.000 1.038 311 V CB -1.267 30.557 31.823 0.002 0.000 0.651 311 V HN 1.021 nan 8.190 nan 0.000 0.450 312 N N -0.310 118.070 118.700 -0.532 0.000 2.149 312 N HA -0.228 4.511 4.740 -0.002 0.000 0.188 312 N C 1.916 177.230 175.510 -0.326 0.000 1.019 312 N CA 1.632 54.384 53.050 -0.497 0.000 0.857 312 N CB -0.088 37.958 38.487 -0.735 0.000 0.997 312 N HN 0.574 nan 8.380 nan 0.000 0.426 313 Q N -1.063 118.556 119.800 -0.303 0.000 2.016 313 Q HA -0.096 4.243 4.340 -0.002 0.000 0.200 313 Q C 1.636 177.385 176.000 -0.420 0.000 0.978 313 Q CA 1.487 57.095 55.803 -0.324 0.000 0.833 313 Q CB -0.171 28.347 28.738 -0.366 0.000 0.895 313 Q HN 0.411 nan 8.270 nan 0.000 0.427 314 F N 0.611 120.337 119.950 -0.373 0.000 2.216 314 F HA -0.185 4.341 4.527 -0.001 0.000 0.300 314 F C 2.000 177.223 175.800 -0.962 0.000 1.085 314 F CA 0.952 58.579 58.000 -0.622 0.000 1.326 314 F CB -0.249 38.388 39.000 -0.606 0.000 1.027 314 F HN 0.055 nan 8.300 nan 0.000 0.497 315 L N -0.721 120.155 121.223 -0.577 0.000 2.046 315 L HA -0.252 4.087 4.340 -0.002 0.000 0.208 315 L C 2.378 178.555 176.870 -1.156 0.000 1.077 315 L CA 1.792 56.149 54.840 -0.805 0.000 0.747 315 L CB -1.052 40.638 42.059 -0.614 0.000 0.896 315 L HN 0.148 nan 8.230 nan 0.000 0.432 316 T N -1.279 112.854 114.554 -0.701 0.000 2.720 316 T HA -0.205 4.144 4.350 -0.002 0.000 0.268 316 T C 1.865 176.440 174.700 -0.209 0.000 1.037 316 T CA 1.053 62.931 62.100 -0.371 0.000 1.144 316 T CB -0.149 68.637 68.868 -0.137 0.000 0.864 316 T HN 0.299 nan 8.240 nan 0.000 0.444 317 Q N -0.017 119.658 119.800 -0.209 0.000 2.123 317 Q HA -0.018 4.321 4.340 -0.002 0.000 0.199 317 Q C 2.125 178.155 176.000 0.050 0.000 0.966 317 Q CA 1.130 56.918 55.803 -0.025 0.000 0.845 317 Q CB -0.471 28.294 28.738 0.045 0.000 0.907 317 Q HN 0.585 nan 8.270 nan 0.000 0.439 318 Y N -0.331 119.818 120.300 -0.252 0.000 2.242 318 Y HA -0.124 4.425 4.550 -0.001 0.000 0.291 318 Y C 2.080 177.779 175.900 -0.334 0.000 1.137 318 Y CA -0.019 57.816 58.100 -0.442 0.000 1.181 318 Y CB -0.770 37.303 38.460 -0.645 0.000 0.989 318 Y HN 0.036 nan 8.280 nan 0.000 0.527 319 F N -0.201 119.701 119.950 -0.080 0.000 2.333 319 F HA -0.148 4.378 4.527 -0.002 0.000 0.300 319 F C 1.996 177.843 175.800 0.078 0.000 1.083 319 F CA 0.480 58.490 58.000 0.017 0.000 1.395 319 F CB -1.392 37.659 39.000 0.085 0.000 1.056 319 F HN 0.021 nan 8.300 nan 0.000 0.529 320 L N -1.053 120.321 121.223 0.252 0.000 2.633 320 L HA -0.141 4.198 4.340 -0.002 0.000 0.235 320 L C 1.373 178.307 176.870 0.106 0.000 1.163 320 L CA 0.816 55.742 54.840 0.142 0.000 0.859 320 L CB -0.663 41.407 42.059 0.017 0.000 0.973 320 L HN 0.265 nan 8.230 nan 0.000 0.451 321 H N -1.032 118.050 119.070 0.020 0.000 2.505 321 H HA 0.230 4.785 4.556 -0.002 0.000 0.286 321 H C 0.262 175.648 175.328 0.096 0.000 1.072 321 H CA -0.262 55.784 56.048 -0.002 0.000 1.141 321 H CB 0.669 30.369 29.762 -0.102 0.000 1.550 321 H HN 0.392 nan 8.280 nan 0.000 0.547 322 Q N 1.634 121.591 119.800 0.261 0.000 2.288 322 Q HA 0.115 4.454 4.340 -0.002 0.000 0.254 322 Q C -0.551 175.508 176.000 0.099 0.000 0.932 322 Q CA -0.008 55.934 55.803 0.231 0.000 0.902 322 Q CB 1.089 29.969 28.738 0.238 0.000 1.203 322 Q HN 0.385 nan 8.270 nan 0.000 0.415 323 Q N 2.583 122.423 119.800 0.066 0.000 2.533 323 Q HA 0.370 4.709 4.340 -0.002 0.000 0.251 323 Q C -2.320 173.686 176.000 0.010 0.000 0.966 323 Q CA -1.246 54.570 55.803 0.023 0.000 0.714 323 Q CB 1.032 29.774 28.738 0.008 0.000 1.284 323 Q HN 0.415 nan 8.270 nan 0.000 0.478 324 P HA 0.636 nan 4.420 nan 0.000 0.310 324 P C -0.850 176.458 177.300 0.014 0.000 1.309 324 P CA -0.928 62.176 63.100 0.007 0.000 0.769 324 P CB 0.559 32.255 31.700 -0.006 0.000 1.327 325 A N 0.535 123.360 122.820 0.009 0.000 2.407 325 A HA 0.325 4.644 4.320 -0.002 0.000 0.248 325 A C 0.242 177.806 177.584 -0.035 0.000 1.082 325 A CA -0.155 51.882 52.037 0.000 0.000 0.785 325 A CB -0.581 18.419 19.000 -0.001 0.000 1.020 325 A HN 0.643 nan 8.150 nan 0.000 0.489 326 N N 1.348 120.009 118.700 -0.066 0.000 2.454 326 N HA 0.152 4.891 4.740 -0.002 0.000 0.291 326 N C 0.239 175.657 175.510 -0.153 0.000 1.079 326 N CA -0.580 52.410 53.050 -0.100 0.000 0.893 326 N CB 1.701 40.137 38.487 -0.086 0.000 1.512 326 N HN 0.523 nan 8.380 nan 0.000 0.497 327 C N 2.573 121.749 119.300 -0.206 0.000 2.450 327 C HA 0.028 4.487 4.460 -0.002 0.000 0.279 327 C C 2.382 177.198 174.990 -0.290 0.000 1.335 327 C CA 0.510 59.359 59.018 -0.281 0.000 1.749 327 C CB -0.481 26.962 27.740 -0.495 0.000 1.963 327 C HN 0.712 nan 8.230 nan 0.000 0.501 328 K N 0.559 120.786 120.400 -0.289 0.000 2.097 328 K HA -0.074 4.245 4.320 -0.002 0.000 0.205 328 K C 1.923 178.500 176.600 -0.037 0.000 1.050 328 K CA 0.985 57.198 56.287 -0.123 0.000 0.938 328 K CB -0.188 32.255 32.500 -0.096 0.000 0.718 328 K HN 0.337 nan 8.250 nan 0.000 0.442 329 V N 1.774 121.644 119.914 -0.073 0.000 2.358 329 V HA -0.234 3.885 4.120 -0.002 0.000 0.246 329 V C 1.990 178.075 176.094 -0.016 0.000 1.047 329 V CA 1.751 64.026 62.300 -0.042 0.000 1.035 329 V CB -0.352 31.428 31.823 -0.073 0.000 0.658 329 V HN 0.331 nan 8.190 nan 0.000 0.452 330 E N 0.167 120.264 120.200 -0.171 0.000 2.047 330 E HA -0.166 4.183 4.350 -0.002 0.000 0.191 330 E C 2.407 179.074 176.600 0.112 0.000 0.987 330 E CA 1.611 57.785 56.400 -0.377 0.000 0.799 330 E CB -0.231 29.103 29.700 -0.612 0.000 0.752 330 E HN 0.522 nan 8.360 nan 0.000 0.449 331 S N 1.068 116.882 115.700 0.191 0.000 2.399 331 S HA -0.143 4.326 4.470 -0.002 0.000 0.231 331 S C 1.875 176.621 174.600 0.244 0.000 1.022 331 S CA 0.688 59.112 58.200 0.373 0.000 0.983 331 S CB -0.122 63.385 63.200 0.513 0.000 0.803 331 S HN 0.117 nan 8.310 nan 0.000 0.480 332 L N 1.478 122.790 121.223 0.148 0.000 2.179 332 L HA 0.251 4.590 4.340 -0.002 0.000 0.208 332 L C 2.245 179.169 176.870 0.090 0.000 1.096 332 L CA 1.250 56.134 54.840 0.073 0.000 0.779 332 L CB -0.918 41.169 42.059 0.046 0.000 0.922 332 L HN 0.225 nan 8.230 nan 0.000 0.443 333 A N -0.843 122.092 122.820 0.192 0.000 1.929 333 A HA -0.137 4.182 4.320 -0.002 0.000 0.216 333 A C 2.168 179.868 177.584 0.193 0.000 1.176 333 A CA 1.660 53.855 52.037 0.263 0.000 0.628 333 A CB -0.400 18.946 19.000 0.577 0.000 0.816 333 A HN 0.411 nan 8.150 nan 0.000 0.444 334 M N -1.634 118.111 119.600 0.242 0.000 2.086 334 M HA -0.077 4.402 4.480 -0.002 0.000 0.261 334 M C 2.183 178.424 176.300 -0.099 0.000 1.067 334 M CA 1.376 56.781 55.300 0.174 0.000 1.116 334 M CB -1.217 31.592 32.600 0.349 0.000 1.348 334 M HN 0.545 nan 8.290 nan 0.000 0.407 335 F N 1.853 121.453 119.950 -0.584 0.000 2.065 335 F HA -0.227 4.298 4.527 -0.002 0.000 0.298 335 F C 2.050 177.534 175.800 -0.527 0.000 1.112 335 F CA 1.698 59.076 58.000 -1.036 0.000 1.212 335 F CB -0.556 37.855 39.000 -0.982 0.000 0.975 335 F HN 0.000 nan 8.300 nan 0.000 0.476 336 L N -0.210 120.735 121.223 -0.464 0.000 2.141 336 L HA -0.087 4.252 4.340 -0.002 0.000 0.209 336 L C 2.796 179.427 176.870 -0.400 0.000 1.094 336 L CA 1.157 55.686 54.840 -0.519 0.000 0.763 336 L CB -1.531 40.332 42.059 -0.326 0.000 0.908 336 L HN 0.349 nan 8.230 nan 0.000 0.437 337 G N -0.450 108.212 108.800 -0.229 0.000 2.408 337 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.217 337 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.217 337 G C 1.451 176.284 174.900 -0.112 0.000 1.150 337 G CA 0.349 45.380 45.100 -0.116 0.000 0.776 337 G HN 0.395 nan 8.290 nan 0.000 0.542 338 E N 0.028 120.124 120.200 -0.173 0.000 2.106 338 E HA 0.023 4.372 4.350 -0.002 0.000 0.192 338 E C 2.502 178.902 176.600 -0.334 0.000 0.984 338 E CA 0.226 56.492 56.400 -0.224 0.000 0.806 338 E CB -0.156 29.470 29.700 -0.124 0.000 0.750 338 E HN 0.360 nan 8.360 nan 0.000 0.458 339 L N 1.205 122.135 121.223 -0.488 0.000 2.191 339 L HA -0.153 4.186 4.340 -0.002 0.000 0.212 339 L C 2.598 179.203 176.870 -0.442 0.000 1.103 339 L CA 1.214 55.757 54.840 -0.496 0.000 0.769 339 L CB -0.471 41.213 42.059 -0.625 0.000 0.908 339 L HN 0.206 nan 8.230 nan 0.000 0.438 340 S N -0.552 114.824 115.700 -0.540 0.000 2.489 340 S HA -0.058 4.411 4.470 -0.002 0.000 0.228 340 S C 1.814 176.231 174.600 -0.305 0.000 0.995 340 S CA 0.374 58.117 58.200 -0.763 0.000 0.934 340 S CB -0.383 62.256 63.200 -0.935 0.000 0.771 340 S HN 0.382 nan 8.310 nan 0.000 0.522 341 L N 0.670 121.755 121.223 -0.230 0.000 2.275 341 L HA 0.022 4.361 4.340 -0.002 0.000 0.215 341 L C 2.251 179.089 176.870 -0.054 0.000 1.119 341 L CA 0.608 55.367 54.840 -0.136 0.000 0.790 341 L CB -0.467 41.459 42.059 -0.222 0.000 0.919 341 L HN 0.321 nan 8.230 nan 0.000 0.443 342 I N -0.792 119.739 120.570 -0.065 0.000 2.333 342 I HA -0.092 4.077 4.170 -0.002 0.000 0.246 342 I C 0.376 176.546 176.117 0.087 0.000 1.106 342 I CA 1.055 62.358 61.300 0.004 0.000 1.411 342 I CB -0.518 37.451 38.000 -0.052 0.000 1.082 342 I HN 0.178 nan 8.210 nan 0.000 0.420 343 D N 1.674 122.154 120.400 0.133 0.000 2.443 343 D HA 0.344 4.983 4.640 -0.002 0.000 0.221 343 D C 1.100 177.517 176.300 0.195 0.000 1.097 343 D CA 0.012 54.126 54.000 0.191 0.000 0.865 343 D CB 2.099 43.048 40.800 0.248 0.000 1.034 343 D HN 0.018 nan 8.370 nan 0.000 0.511 344 A N 2.834 125.717 122.820 0.104 0.000 1.908 344 A HA -0.168 4.151 4.320 -0.002 0.000 0.218 344 A C 1.011 178.601 177.584 0.009 0.000 1.181 344 A CA 1.139 53.213 52.037 0.062 0.000 0.627 344 A CB -0.110 18.878 19.000 -0.020 0.000 0.818 344 A HN 0.486 nan 8.150 nan 0.000 0.445 345 D N -1.059 119.324 120.400 -0.030 0.000 2.317 345 D HA 0.401 5.040 4.640 -0.002 0.000 0.234 345 D C -1.834 174.401 176.300 -0.107 0.000 1.112 345 D CA -1.985 51.967 54.000 -0.080 0.000 0.840 345 D CB 1.329 42.078 40.800 -0.084 0.000 1.078 345 D HN 0.076 nan 8.370 nan 0.000 0.486 346 P HA 0.048 nan 4.420 nan 0.000 0.264 346 P C 0.455 177.628 177.300 -0.212 0.000 1.259 346 P CA 0.127 63.064 63.100 -0.272 0.000 0.841 346 P CB 0.112 31.622 31.700 -0.318 0.000 1.232 347 Y N -0.441 119.916 120.300 0.095 0.000 2.616 347 Y HA 0.015 4.564 4.550 -0.002 0.000 0.296 347 Y C 1.826 177.788 175.900 0.104 0.000 1.154 347 Y CA 0.363 58.565 58.100 0.170 0.000 1.325 347 Y CB -0.832 37.692 38.460 0.106 0.000 1.007 347 Y HN -0.140 nan 8.280 nan 0.000 0.542 348 L N -0.076 121.215 121.223 0.114 0.000 2.552 348 L HA -0.052 4.287 4.340 -0.002 0.000 0.227 348 L C 1.786 178.631 176.870 -0.042 0.000 1.146 348 L CA 1.066 55.944 54.840 0.063 0.000 0.858 348 L CB -0.522 41.568 42.059 0.051 0.000 0.969 348 L HN 0.088 nan 8.230 nan 0.000 0.451 349 K N -1.340 118.942 120.400 -0.196 0.000 2.217 349 K HA -0.054 4.265 4.320 -0.002 0.000 0.202 349 K C -0.316 176.012 176.600 -0.453 0.000 1.051 349 K CA 0.743 56.773 56.287 -0.427 0.000 0.952 349 K CB 0.007 32.036 32.500 -0.784 0.000 0.736 349 K HN 0.116 nan 8.250 nan 0.000 0.453 350 Y N 0.779 121.082 120.300 0.004 0.000 2.360 350 Y HA 0.282 4.831 4.550 -0.002 0.000 0.337 350 Y C 0.390 176.286 175.900 -0.006 0.000 1.039 350 Y CA -1.122 56.969 58.100 -0.014 0.000 1.109 350 Y CB 0.795 39.255 38.460 0.001 0.000 1.201 350 Y HN -0.189 nan 8.280 nan 0.000 0.458 351 L N 5.004 126.292 121.223 0.108 0.000 2.467 351 L HA 0.099 4.438 4.340 -0.002 0.000 0.270 351 L C -1.351 175.536 176.870 0.028 0.000 1.205 351 L CA -1.438 53.434 54.840 0.052 0.000 0.828 351 L CB 0.541 42.609 42.059 0.015 0.000 1.101 351 L HN 0.474 nan 8.230 nan 0.000 0.479 352 P HA -0.180 nan 4.420 nan 0.000 0.216 352 P C 1.537 178.767 177.300 -0.117 0.000 1.150 352 P CA 1.408 64.533 63.100 0.041 0.000 0.837 352 P CB 0.119 31.923 31.700 0.173 0.000 0.786 353 S N -1.508 113.934 115.700 -0.430 0.000 2.402 353 S HA -0.097 4.372 4.470 -0.002 0.000 0.229 353 S C 1.947 176.428 174.600 -0.197 0.000 1.021 353 S CA 1.258 58.995 58.200 -0.772 0.000 0.974 353 S CB -1.633 60.925 63.200 -1.069 0.000 0.800 353 S HN -0.029 nan 8.310 nan 0.000 0.484 354 V N 2.262 122.055 119.914 -0.202 0.000 2.323 354 V HA -0.034 4.085 4.120 -0.002 0.000 0.244 354 V C 2.469 178.425 176.094 -0.230 0.000 1.041 354 V CA 1.577 63.698 62.300 -0.299 0.000 1.025 354 V CB -0.733 30.932 31.823 -0.264 0.000 0.656 354 V HN 0.483 nan 8.190 nan 0.000 0.451 355 I N 0.830 121.318 120.570 -0.137 0.000 2.286 355 I HA -0.234 3.935 4.170 -0.002 0.000 0.248 355 I C 2.659 178.731 176.117 -0.075 0.000 1.115 355 I CA 1.502 62.725 61.300 -0.128 0.000 1.392 355 I CB -0.627 37.336 38.000 -0.062 0.000 1.065 355 I HN 0.294 nan 8.210 nan 0.000 0.418 356 A N 1.048 123.857 122.820 -0.018 0.000 1.972 356 A HA -0.080 4.239 4.320 -0.002 0.000 0.219 356 A C 2.422 180.187 177.584 0.301 0.000 1.169 356 A CA 1.770 53.855 52.037 0.080 0.000 0.635 356 A CB -1.240 17.733 19.000 -0.044 0.000 0.810 356 A HN 0.460 nan 8.150 nan 0.000 0.446 357 G N -0.405 108.516 108.800 0.202 0.000 2.414 357 G HA2 0.029 3.988 3.960 -0.002 0.000 0.215 357 G HA3 0.029 3.988 3.960 -0.002 0.000 0.215 357 G C 1.806 176.536 174.900 -0.283 0.000 1.188 357 G CA 1.419 46.406 45.100 -0.188 0.000 0.783 357 G HN 0.770 nan 8.290 nan 0.000 0.537 358 A N 1.301 123.952 122.820 -0.281 0.000 1.892 358 A HA 0.127 4.446 4.320 -0.002 0.000 0.218 358 A C 2.838 180.418 177.584 -0.007 0.000 1.188 358 A CA 2.671 54.583 52.037 -0.208 0.000 0.631 358 A CB -0.961 17.888 19.000 -0.251 0.000 0.822 358 A HN 0.902 nan 8.150 nan 0.000 0.447 359 A N -1.354 121.486 122.820 0.034 0.000 1.908 359 A HA -0.061 4.258 4.320 -0.002 0.000 0.218 359 A C 2.052 179.790 177.584 0.256 0.000 1.181 359 A CA 1.760 53.853 52.037 0.093 0.000 0.627 359 A CB -0.729 18.312 19.000 0.070 0.000 0.818 359 A HN 0.646 nan 8.150 nan 0.000 0.445 360 F N 0.226 120.313 119.950 0.230 0.000 2.075 360 F HA -0.184 4.342 4.527 -0.002 0.000 0.297 360 F C 2.223 178.230 175.800 0.346 0.000 1.113 360 F CA 2.141 60.368 58.000 0.379 0.000 1.218 360 F CB -0.995 38.360 39.000 0.592 0.000 0.984 360 F HN 0.539 nan 8.300 nan 0.000 0.472 361 H N -0.607 118.597 119.070 0.223 0.000 2.319 361 H HA -0.194 4.361 4.556 -0.002 0.000 0.299 361 H C 2.124 177.479 175.328 0.045 0.000 1.092 361 H CA 2.277 58.383 56.048 0.096 0.000 1.302 361 H CB -0.447 29.346 29.762 0.050 0.000 1.373 361 H HN 0.306 nan 8.280 nan 0.000 0.497 362 L N 0.263 121.601 121.223 0.192 0.000 2.093 362 L HA 0.024 4.363 4.340 -0.002 0.000 0.208 362 L C 2.402 179.339 176.870 0.111 0.000 1.085 362 L CA 1.773 56.705 54.840 0.152 0.000 0.755 362 L CB -1.000 41.141 42.059 0.137 0.000 0.904 362 L HN 0.438 nan 8.230 nan 0.000 0.435 363 A N -1.077 121.779 122.820 0.060 0.000 1.929 363 A HA -0.115 4.204 4.320 -0.002 0.000 0.216 363 A C 2.151 179.717 177.584 -0.030 0.000 1.176 363 A CA 1.507 53.567 52.037 0.039 0.000 0.628 363 A CB -0.789 18.259 19.000 0.080 0.000 0.816 363 A HN 0.398 nan 8.150 nan 0.000 0.444 364 L N -1.615 119.518 121.223 -0.150 0.000 2.056 364 L HA -0.096 4.243 4.340 -0.002 0.000 0.207 364 L C 2.264 179.052 176.870 -0.137 0.000 1.078 364 L CA 2.078 56.781 54.840 -0.229 0.000 0.749 364 L CB -1.061 40.741 42.059 -0.427 0.000 0.901 364 L HN 0.563 nan 8.230 nan 0.000 0.433 365 Y N -0.333 119.803 120.300 -0.273 0.000 2.200 365 Y HA -0.236 4.313 4.550 -0.002 0.000 0.290 365 Y C 2.381 178.229 175.900 -0.087 0.000 1.137 365 Y CA 2.299 60.268 58.100 -0.219 0.000 1.163 365 Y CB -0.356 37.935 38.460 -0.282 0.000 0.988 365 Y HN 0.163 nan 8.280 nan 0.000 0.518 366 T N -0.645 113.993 114.554 0.140 0.000 2.821 366 T HA -0.123 4.226 4.350 -0.002 0.000 0.267 366 T C 1.863 176.568 174.700 0.008 0.000 1.046 366 T CA 1.600 63.778 62.100 0.130 0.000 1.139 366 T CB -0.429 68.599 68.868 0.266 0.000 0.871 366 T HN 0.201 nan 8.240 nan 0.000 0.454 367 V N 1.417 121.318 119.914 -0.021 0.000 2.575 367 V HA -0.001 4.118 4.120 -0.002 0.000 0.242 367 V C 2.698 178.744 176.094 -0.079 0.000 1.045 367 V CA 1.781 64.058 62.300 -0.038 0.000 1.065 367 V CB -0.439 31.362 31.823 -0.036 0.000 0.717 367 V HN 0.679 nan 8.190 nan 0.000 0.467 368 T N -4.290 110.196 114.554 -0.113 0.000 2.964 368 T HA 0.395 4.744 4.350 -0.002 0.000 0.249 368 T C 1.548 176.148 174.700 -0.166 0.000 1.000 368 T CA 1.152 63.180 62.100 -0.119 0.000 0.992 368 T CB 1.124 69.931 68.868 -0.102 0.000 1.087 368 T HN 0.949 nan 8.240 nan 0.000 0.489 369 G N 1.160 109.811 108.800 -0.249 0.000 2.176 369 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.232 369 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.232 369 G C 0.002 174.768 174.900 -0.223 0.000 0.986 369 G CA 0.131 45.013 45.100 -0.362 0.000 0.643 369 G HN 0.695 nan 8.290 nan 0.000 0.522 370 Q N 0.095 119.807 119.800 -0.146 0.000 2.526 370 Q HA 0.644 4.983 4.340 -0.002 0.000 0.207 370 Q C 0.173 176.131 176.000 -0.070 0.000 1.078 370 Q CA 0.482 56.236 55.803 -0.081 0.000 1.041 370 Q CB 0.835 29.526 28.738 -0.079 0.000 1.228 370 Q HN 0.324 nan 8.270 nan 0.000 0.603 371 S N -0.913 114.783 115.700 -0.007 0.000 2.709 371 S HA 0.269 4.738 4.470 -0.002 0.000 0.302 371 S C -1.401 173.315 174.600 0.194 0.000 1.127 371 S CA -0.787 57.452 58.200 0.066 0.000 0.905 371 S CB 0.799 64.135 63.200 0.227 0.000 1.151 371 S HN 0.629 nan 8.310 nan 0.000 0.510 372 W N 5.465 126.900 121.300 0.226 0.000 2.611 372 W HA 0.052 4.710 4.660 -0.002 0.000 0.346 372 W C -2.553 174.054 176.519 0.147 0.000 1.365 372 W CA -0.733 56.748 57.345 0.227 0.000 1.313 372 W CB 0.082 29.701 29.460 0.265 0.000 1.351 372 W HN 0.353 nan 8.180 nan 0.000 0.576 373 P HA 0.052 nan 4.420 nan 0.000 0.276 373 P C 0.145 177.291 177.300 -0.255 0.000 1.252 373 P CA 0.275 63.287 63.100 -0.146 0.000 0.802 373 P CB 1.045 32.697 31.700 -0.081 0.000 1.035 374 E N 0.484 120.615 120.200 -0.114 0.000 2.110 374 E HA -0.136 4.213 4.350 -0.002 0.000 0.193 374 E C 2.056 178.586 176.600 -0.117 0.000 0.988 374 E CA 1.743 58.090 56.400 -0.088 0.000 0.804 374 E CB -0.625 29.056 29.700 -0.031 0.000 0.745 374 E HN 0.389 nan 8.360 nan 0.000 0.458 375 S N 0.446 116.090 115.700 -0.092 0.000 2.372 375 S HA -0.224 4.245 4.470 -0.002 0.000 0.227 375 S C 1.937 176.463 174.600 -0.123 0.000 1.044 375 S CA 1.295 59.483 58.200 -0.020 0.000 1.050 375 S CB -0.426 62.858 63.200 0.140 0.000 0.901 375 S HN 0.220 nan 8.310 nan 0.000 0.447 376 L N 0.558 121.542 121.223 -0.398 0.000 2.313 376 L HA 0.097 4.436 4.340 -0.002 0.000 0.214 376 L C 2.173 178.773 176.870 -0.450 0.000 1.119 376 L CA 0.522 54.932 54.840 -0.717 0.000 0.809 376 L CB -0.467 40.725 42.059 -1.445 0.000 0.933 376 L HN 0.277 nan 8.230 nan 0.000 0.449 377 I N -0.448 119.927 120.570 -0.325 0.000 2.226 377 I HA -0.295 3.874 4.170 -0.002 0.000 0.245 377 I C 2.727 178.837 176.117 -0.011 0.000 1.100 377 I CA 1.348 62.640 61.300 -0.013 0.000 1.374 377 I CB -0.238 37.782 38.000 0.033 0.000 1.057 377 I HN 0.209 nan 8.210 nan 0.000 0.413 378 R N 0.542 121.007 120.500 -0.059 0.000 2.062 378 R HA -0.143 4.196 4.340 -0.002 0.000 0.229 378 R C 2.411 178.675 176.300 -0.060 0.000 1.128 378 R CA 1.185 57.262 56.100 -0.039 0.000 0.960 378 R CB -0.231 30.051 30.300 -0.030 0.000 0.855 378 R HN 0.228 nan 8.270 nan 0.000 0.432 379 K N 0.180 120.514 120.400 -0.110 0.000 2.026 379 K HA -0.139 4.180 4.320 -0.002 0.000 0.208 379 K C 1.927 178.440 176.600 -0.145 0.000 1.048 379 K CA 2.028 58.221 56.287 -0.156 0.000 0.929 379 K CB 0.005 32.336 32.500 -0.282 0.000 0.713 379 K HN 0.304 nan 8.250 nan 0.000 0.439 380 T N -3.991 110.474 114.554 -0.149 0.000 3.051 380 T HA 0.154 4.503 4.350 -0.002 0.000 0.255 380 T C 1.352 175.822 174.700 -0.383 0.000 1.085 380 T CA 0.728 62.727 62.100 -0.167 0.000 1.109 380 T CB 0.319 69.154 68.868 -0.055 0.000 0.921 380 T HN 0.384 nan 8.240 nan 0.000 0.488 381 G N 0.758 109.454 108.800 -0.174 0.000 2.148 381 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.254 381 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.254 381 G C -0.334 174.565 174.900 -0.002 0.000 0.981 381 G CA 0.133 45.169 45.100 -0.107 0.000 0.670 381 G HN 0.601 nan 8.290 nan 0.000 0.528 382 Y N 1.926 122.320 120.300 0.157 0.000 2.353 382 Y HA 0.565 5.114 4.550 -0.002 0.000 0.340 382 Y C 1.253 177.286 175.900 0.222 0.000 0.972 382 Y CA -0.920 57.267 58.100 0.145 0.000 1.157 382 Y CB 0.892 39.414 38.460 0.104 0.000 1.157 382 Y HN 0.302 nan 8.280 nan 0.000 0.495 383 T N -0.295 114.425 114.554 0.277 0.000 2.849 383 T HA 0.158 4.507 4.350 -0.002 0.000 0.284 383 T C 1.139 175.903 174.700 0.106 0.000 1.004 383 T CA -0.766 61.459 62.100 0.208 0.000 1.021 383 T CB 0.974 69.913 68.868 0.119 0.000 1.013 383 T HN 0.540 nan 8.240 nan 0.000 0.527 384 L N 0.569 121.861 121.223 0.116 0.000 2.127 384 L HA 0.009 4.348 4.340 -0.002 0.000 0.211 384 L C 2.486 179.276 176.870 -0.134 0.000 1.089 384 L CA 1.989 56.797 54.840 -0.054 0.000 0.757 384 L CB -1.332 40.747 42.059 0.033 0.000 0.899 384 L HN 0.954 nan 8.230 nan 0.000 0.434 385 E N -0.526 119.641 120.200 -0.055 0.000 2.072 385 E HA -0.189 4.160 4.350 -0.002 0.000 0.191 385 E C 2.328 178.876 176.600 -0.086 0.000 0.985 385 E CA 1.463 57.824 56.400 -0.064 0.000 0.801 385 E CB -0.301 29.387 29.700 -0.020 0.000 0.750 385 E HN 0.683 nan 8.360 nan 0.000 0.452 386 S N -0.060 115.598 115.700 -0.069 0.000 2.399 386 S HA -0.137 4.332 4.470 -0.002 0.000 0.231 386 S C 1.965 176.447 174.600 -0.196 0.000 1.022 386 S CA 1.131 59.278 58.200 -0.090 0.000 0.983 386 S CB -0.498 62.688 63.200 -0.022 0.000 0.803 386 S HN 0.350 nan 8.310 nan 0.000 0.480 387 L N 0.859 121.912 121.223 -0.283 0.000 2.478 387 L HA 0.130 4.469 4.340 -0.002 0.000 0.223 387 L C 2.705 179.382 176.870 -0.321 0.000 1.140 387 L CA 0.669 55.271 54.840 -0.396 0.000 0.842 387 L CB -0.394 41.322 42.059 -0.572 0.000 0.953 387 L HN 0.367 nan 8.230 nan 0.000 0.452 388 K N 1.036 121.292 120.400 -0.240 0.000 2.044 388 K HA -0.194 4.125 4.320 -0.002 0.000 0.210 388 K C -0.482 176.025 176.600 -0.154 0.000 1.049 388 K CA 1.698 57.865 56.287 -0.198 0.000 0.927 388 K CB -0.705 31.711 32.500 -0.140 0.000 0.713 388 K HN 0.177 nan 8.250 nan 0.000 0.443 389 P HA -0.141 nan 4.420 nan 0.000 0.215 389 P C 1.543 178.789 177.300 -0.090 0.000 1.153 389 P CA 1.029 64.107 63.100 -0.037 0.000 0.853 389 P CB -0.072 31.660 31.700 0.054 0.000 0.788 390 C N -1.247 117.887 119.300 -0.277 0.000 2.450 390 C HA 0.017 4.476 4.460 -0.002 0.000 0.279 390 C C 2.444 177.221 174.990 -0.356 0.000 1.335 390 C CA 0.214 58.822 59.018 -0.684 0.000 1.749 390 C CB -2.013 25.096 27.740 -1.052 0.000 1.963 390 C HN 0.088 nan 8.230 nan 0.000 0.501 391 L N 0.716 121.775 121.223 -0.273 0.000 2.141 391 L HA 0.023 4.362 4.340 -0.002 0.000 0.209 391 L C 2.275 179.100 176.870 -0.075 0.000 1.094 391 L CA 1.972 56.697 54.840 -0.191 0.000 0.763 391 L CB -0.624 41.270 42.059 -0.275 0.000 0.908 391 L HN 0.335 nan 8.230 nan 0.000 0.437 392 M N -1.427 118.133 119.600 -0.065 0.000 2.236 392 M HA -0.127 4.352 4.480 -0.002 0.000 0.266 392 M C 1.684 178.019 176.300 0.058 0.000 1.070 392 M CA 1.161 56.476 55.300 0.024 0.000 1.137 392 M CB -0.402 32.197 32.600 -0.000 0.000 1.378 392 M HN 0.153 nan 8.290 nan 0.000 0.426 393 D N 0.681 121.085 120.400 0.007 0.000 2.097 393 D HA -0.126 4.513 4.640 -0.002 0.000 0.195 393 D C 1.905 178.286 176.300 0.136 0.000 0.989 393 D CA 1.233 55.241 54.000 0.013 0.000 0.827 393 D CB -0.155 40.592 40.800 -0.089 0.000 0.966 393 D HN 0.181 nan 8.370 nan 0.000 0.456 394 L N 0.501 121.822 121.223 0.164 0.000 2.141 394 L HA -0.110 4.229 4.340 -0.002 0.000 0.209 394 L C 2.215 179.202 176.870 0.194 0.000 1.094 394 L CA 1.531 56.477 54.840 0.176 0.000 0.763 394 L CB -0.594 41.492 42.059 0.046 0.000 0.908 394 L HN 0.200 nan 8.230 nan 0.000 0.437 395 H N -1.358 117.761 119.070 0.081 0.000 2.352 395 H HA -0.163 4.392 4.556 -0.002 0.000 0.299 395 H C 1.810 177.206 175.328 0.113 0.000 1.097 395 H CA 1.561 57.675 56.048 0.111 0.000 1.311 395 H CB 0.496 30.281 29.762 0.039 0.000 1.377 395 H HN 0.368 nan 8.280 nan 0.000 0.504 396 Q N -0.078 119.708 119.800 -0.024 0.000 2.119 396 Q HA -0.070 4.269 4.340 -0.002 0.000 0.201 396 Q C 2.364 178.372 176.000 0.015 0.000 0.972 396 Q CA 1.439 57.199 55.803 -0.073 0.000 0.847 396 Q CB -0.636 28.090 28.738 -0.020 0.000 0.903 396 Q HN 0.491 nan 8.270 nan 0.000 0.433 397 T N 0.993 115.605 114.554 0.097 0.000 2.720 397 T HA -0.171 4.178 4.350 -0.002 0.000 0.268 397 T C 1.563 176.342 174.700 0.132 0.000 1.037 397 T CA 1.353 63.522 62.100 0.116 0.000 1.144 397 T CB -0.393 68.566 68.868 0.152 0.000 0.864 397 T HN 0.249 nan 8.240 nan 0.000 0.444 398 Y N 1.607 121.901 120.300 -0.010 0.000 2.200 398 Y HA 0.054 4.603 4.550 -0.002 0.000 0.290 398 Y C 1.998 177.913 175.900 0.025 0.000 1.137 398 Y CA 0.524 58.639 58.100 0.025 0.000 1.163 398 Y CB -0.814 37.690 38.460 0.074 0.000 0.988 398 Y HN 0.155 nan 8.280 nan 0.000 0.518 399 L N -0.153 121.037 121.223 -0.055 0.000 2.093 399 L HA -0.196 4.143 4.340 -0.002 0.000 0.208 399 L C 1.958 178.795 176.870 -0.055 0.000 1.085 399 L CA 1.614 56.356 54.840 -0.162 0.000 0.755 399 L CB -0.314 41.602 42.059 -0.238 0.000 0.904 399 L HN 0.033 nan 8.230 nan 0.000 0.435 400 K N -0.534 119.871 120.400 0.008 0.000 2.417 400 K HA 0.171 4.490 4.320 -0.002 0.000 0.196 400 K C 1.858 178.522 176.600 0.107 0.000 1.023 400 K CA 0.346 56.663 56.287 0.051 0.000 1.122 400 K CB 0.298 32.836 32.500 0.064 0.000 0.850 400 K HN 0.182 nan 8.250 nan 0.000 0.521 401 A N 2.492 125.382 122.820 0.117 0.000 1.883 401 A HA -0.089 4.230 4.320 -0.002 0.000 0.217 401 A C -0.598 177.083 177.584 0.162 0.000 1.186 401 A CA 1.202 53.328 52.037 0.149 0.000 0.624 401 A CB -1.204 17.938 19.000 0.236 0.000 0.822 401 A HN 0.138 nan 8.150 nan 0.000 0.444 402 P HA -0.091 nan 4.420 nan 0.000 0.222 402 P C 1.115 178.478 177.300 0.105 0.000 1.147 402 P CA 1.111 64.280 63.100 0.114 0.000 0.790 402 P CB 0.034 31.779 31.700 0.075 0.000 0.780 403 Q N -2.313 117.549 119.800 0.104 0.000 2.389 403 Q HA -0.003 4.336 4.340 -0.002 0.000 0.204 403 Q C 0.596 176.658 176.000 0.103 0.000 0.944 403 Q CA 0.344 56.197 55.803 0.083 0.000 0.908 403 Q CB -1.023 27.750 28.738 0.058 0.000 1.002 403 Q HN 0.388 nan 8.270 nan 0.000 0.493 404 H N -0.950 118.147 119.070 0.046 0.000 2.948 404 H HA 0.128 4.683 4.556 -0.002 0.000 0.351 404 H C 0.992 176.346 175.328 0.043 0.000 1.079 404 H CA 0.530 56.605 56.048 0.044 0.000 1.407 404 H CB 0.982 30.774 29.762 0.050 0.000 1.373 404 H HN 0.188 nan 8.280 nan 0.000 0.605 405 A N 3.366 126.061 122.820 -0.208 0.000 2.125 405 A HA -0.103 4.216 4.320 -0.002 0.000 0.219 405 A C 0.550 178.182 177.584 0.080 0.000 1.156 405 A CA 0.995 52.990 52.037 -0.070 0.000 0.671 405 A CB -0.042 18.874 19.000 -0.140 0.000 0.794 405 A HN 0.708 nan 8.150 nan 0.000 0.459 406 Q N -0.733 119.224 119.800 0.263 0.000 2.316 406 Q HA 0.506 4.845 4.340 -0.002 0.000 0.264 406 Q C -0.005 176.122 176.000 0.211 0.000 0.987 406 Q CA -0.214 55.741 55.803 0.254 0.000 0.852 406 Q CB 1.679 30.589 28.738 0.286 0.000 1.287 406 Q HN 0.274 nan 8.270 nan 0.000 0.448 407 Q N 0.416 120.307 119.800 0.151 0.000 2.140 407 Q HA 0.212 4.551 4.340 -0.002 0.000 0.227 407 Q C 0.599 176.679 176.000 0.134 0.000 0.798 407 Q CA 0.081 55.968 55.803 0.140 0.000 0.987 407 Q CB 0.996 29.809 28.738 0.124 0.000 1.161 407 Q HN 0.556 nan 8.270 nan 0.000 0.480 408 S N 1.000 116.773 115.700 0.122 0.000 2.383 408 S HA -0.050 4.419 4.470 -0.002 0.000 0.229 408 S C 1.905 176.586 174.600 0.136 0.000 1.030 408 S CA 0.942 59.210 58.200 0.113 0.000 1.002 408 S CB -0.003 63.256 63.200 0.099 0.000 0.829 408 S HN 0.338 nan 8.310 nan 0.000 0.467 409 I N 0.838 121.498 120.570 0.150 0.000 2.333 409 I HA -0.100 4.069 4.170 -0.002 0.000 0.246 409 I C 2.628 178.999 176.117 0.424 0.000 1.106 409 I CA 0.832 62.274 61.300 0.237 0.000 1.411 409 I CB -0.240 37.810 38.000 0.083 0.000 1.082 409 I HN 0.147 nan 8.210 nan 0.000 0.420 410 R N 0.666 121.387 120.500 0.369 0.000 2.083 410 R HA -0.167 4.172 4.340 -0.002 0.000 0.237 410 R C 2.201 178.639 176.300 0.229 0.000 1.137 410 R CA 1.282 57.607 56.100 0.374 0.000 0.951 410 R CB -0.289 30.177 30.300 0.276 0.000 0.851 410 R HN 0.337 nan 8.270 nan 0.000 0.434 411 E N 0.729 121.034 120.200 0.175 0.000 2.110 411 E HA -0.200 4.149 4.350 -0.002 0.000 0.193 411 E C 1.836 178.502 176.600 0.109 0.000 0.988 411 E CA 0.984 57.455 56.400 0.119 0.000 0.804 411 E CB -0.075 29.682 29.700 0.096 0.000 0.745 411 E HN 0.305 nan 8.360 nan 0.000 0.458 412 K N 0.087 120.562 120.400 0.124 0.000 2.026 412 K HA -0.150 4.169 4.320 -0.002 0.000 0.208 412 K C 1.295 177.887 176.600 -0.014 0.000 1.048 412 K CA 1.131 57.445 56.287 0.045 0.000 0.929 412 K CB -0.168 32.337 32.500 0.007 0.000 0.713 412 K HN 0.079 nan 8.250 nan 0.000 0.439 413 Y N 0.803 121.112 120.300 0.015 0.000 2.471 413 Y HA 0.089 4.639 4.550 -0.001 0.000 0.321 413 Y C 1.639 177.529 175.900 -0.017 0.000 1.195 413 Y CA 0.318 58.370 58.100 -0.081 0.000 1.272 413 Y CB 0.312 38.622 38.460 -0.250 0.000 1.097 413 Y HN 0.073 nan 8.280 nan 0.000 0.507 414 K N 0.050 120.522 120.400 0.120 0.000 2.356 414 K HA -0.013 4.306 4.320 -0.002 0.000 0.195 414 K C 0.790 177.436 176.600 0.076 0.000 1.037 414 K CA -0.022 56.311 56.287 0.077 0.000 1.014 414 K CB 0.191 32.729 32.500 0.064 0.000 0.815 414 K HN 0.232 nan 8.250 nan 0.000 0.507 415 N N 0.084 118.842 118.700 0.097 0.000 2.371 415 N HA -0.072 4.667 4.740 -0.002 0.000 0.243 415 N C 0.671 176.180 175.510 -0.001 0.000 1.287 415 N CA 0.429 53.502 53.050 0.038 0.000 0.911 415 N CB 1.029 39.526 38.487 0.017 0.000 1.142 415 N HN 0.137 nan 8.380 nan 0.000 0.451 416 S N 1.139 116.799 115.700 -0.067 0.000 2.522 416 S HA -0.056 4.413 4.470 -0.002 0.000 0.227 416 S C 1.605 176.045 174.600 -0.265 0.000 0.986 416 S CA 0.381 58.512 58.200 -0.115 0.000 0.929 416 S CB 0.043 63.190 63.200 -0.088 0.000 0.769 416 S HN 0.628 nan 8.310 nan 0.000 0.529 417 K N 0.338 120.547 120.400 -0.318 0.000 2.211 417 K HA -0.107 4.212 4.320 -0.002 0.000 0.204 417 K C 0.269 176.446 176.600 -0.704 0.000 1.047 417 K CA 1.168 57.134 56.287 -0.535 0.000 0.935 417 K CB -0.145 31.965 32.500 -0.650 0.000 0.728 417 K HN 0.536 nan 8.250 nan 0.000 0.452 418 Y N 0.046 120.221 120.300 -0.207 0.000 2.636 418 Y HA 0.180 4.729 4.550 -0.002 0.000 0.260 418 Y C -0.339 175.587 175.900 0.044 0.000 1.177 418 Y CA -0.435 57.634 58.100 -0.052 0.000 1.209 418 Y CB 0.050 38.541 38.460 0.051 0.000 1.166 418 Y HN 0.145 nan 8.280 nan 0.000 0.531 419 H N -1.493 117.642 119.070 0.108 0.000 2.861 419 H HA -0.183 4.372 4.556 -0.001 0.000 0.289 419 H C 1.544 176.914 175.328 0.070 0.000 1.176 419 H CA 0.701 56.791 56.048 0.069 0.000 1.146 419 H CB -1.612 28.186 29.762 0.060 0.000 1.330 419 H HN 0.589 nan 8.280 nan 0.000 0.379 420 G N 0.526 109.411 108.800 0.142 0.000 2.412 420 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.297 420 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.297 420 G C 1.242 176.179 174.900 0.061 0.000 0.965 420 G CA 1.312 46.468 45.100 0.092 0.000 1.134 420 G HN 0.839 nan 8.290 nan 0.000 0.511 421 V N -1.744 118.208 119.914 0.063 0.000 2.515 421 V HA -0.087 4.032 4.120 -0.002 0.000 0.250 421 V C 2.653 178.645 176.094 -0.170 0.000 1.058 421 V CA 2.417 64.707 62.300 -0.018 0.000 1.064 421 V CB -0.507 31.314 31.823 -0.004 0.000 0.675 421 V HN 1.140 nan 8.190 nan 0.000 0.461 422 S N -0.012 115.483 115.700 -0.342 0.000 2.561 422 S HA 0.152 4.621 4.470 -0.002 0.000 0.225 422 S C 1.736 176.264 174.600 -0.121 0.000 0.977 422 S CA 0.941 58.844 58.200 -0.494 0.000 0.926 422 S CB -0.550 62.235 63.200 -0.693 0.000 0.769 422 S HN 0.602 nan 8.310 nan 0.000 0.533 423 L N 0.023 121.215 121.223 -0.051 0.000 2.270 423 L HA 0.219 4.558 4.340 -0.002 0.000 0.210 423 L C 0.427 177.307 176.870 0.017 0.000 1.104 423 L CA -0.068 54.772 54.840 0.000 0.000 0.804 423 L CB -0.456 41.610 42.059 0.012 0.000 0.937 423 L HN 0.278 nan 8.230 nan 0.000 0.450 424 L N 0.451 121.692 121.223 0.030 0.000 2.492 424 L HA -0.083 4.256 4.340 -0.002 0.000 0.280 424 L C 0.324 177.222 176.870 0.047 0.000 1.240 424 L CA 0.773 55.644 54.840 0.051 0.000 0.831 424 L CB -0.321 41.789 42.059 0.085 0.000 1.100 424 L HN 0.103 nan 8.230 nan 0.000 0.505 425 N N 2.294 121.009 118.700 0.024 0.000 2.444 425 N HA 0.310 5.049 4.740 -0.002 0.000 0.271 425 N C -2.374 173.103 175.510 -0.054 0.000 1.069 425 N CA -1.151 51.883 53.050 -0.026 0.000 0.965 425 N CB 0.584 39.063 38.487 -0.014 0.000 1.092 425 N HN 0.431 nan 8.380 nan 0.000 0.476 426 P HA 0.132 nan 4.420 nan 0.000 0.271 426 P C -2.498 174.780 177.300 -0.037 0.000 1.216 426 P CA -0.954 61.941 63.100 -0.341 0.000 0.771 426 P CB 0.077 31.296 31.700 -0.802 0.000 0.864 427 P HA 0.077 nan 4.420 nan 0.000 0.275 427 P C 0.381 177.839 177.300 0.263 0.000 1.227 427 P CA -0.135 63.087 63.100 0.204 0.000 0.781 427 P CB 1.001 32.917 31.700 0.360 0.000 0.906 428 E N 0.728 121.038 120.200 0.183 0.000 2.299 428 E HA 0.005 4.354 4.350 -0.002 0.000 0.193 428 E C 0.466 177.219 176.600 0.256 0.000 0.998 428 E CA 0.209 56.718 56.400 0.182 0.000 0.851 428 E CB 0.035 29.786 29.700 0.085 0.000 0.795 428 E HN 0.394 nan 8.360 nan 0.000 0.492 429 T N -0.723 113.939 114.554 0.180 0.000 2.906 429 T HA 0.454 4.803 4.350 -0.002 0.000 0.295 429 T C -0.101 174.572 174.700 -0.046 0.000 1.075 429 T CA -0.842 61.306 62.100 0.079 0.000 1.005 429 T CB 1.627 70.541 68.868 0.077 0.000 1.136 429 T HN 0.147 nan 8.240 nan 0.000 0.498 430 L N 2.207 123.302 121.223 -0.213 0.000 2.817 430 L HA 0.425 4.764 4.340 -0.002 0.000 0.248 430 L C 0.594 177.309 176.870 -0.258 0.000 1.133 430 L CA -0.054 54.511 54.840 -0.458 0.000 0.935 430 L CB -0.107 41.589 42.059 -0.605 0.000 1.266 430 L HN 0.875 nan 8.230 nan 0.000 0.535 431 N N 0.329 118.993 118.700 -0.060 0.000 2.783 431 N HA -0.148 4.591 4.740 -0.002 0.000 0.247 431 N C -0.275 175.231 175.510 -0.007 0.000 1.089 431 N CA -0.035 53.029 53.050 0.023 0.000 0.690 431 N CB -0.615 37.954 38.487 0.136 0.000 0.991 431 N HN 0.065 nan 8.380 nan 0.000 0.552 432 L N 0.000 121.192 121.223 -0.051 0.000 2.949 432 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 432 L CA 0.000 54.808 54.840 -0.054 0.000 0.813 432 L CB 0.000 42.000 42.059 -0.098 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502