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 1urc_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 0.000 175.806 176.094 -0.480 0.000 1.182 175 V CA 0.000 62.192 62.300 -0.180 0.000 1.235 175 V CB 0.000 31.766 31.823 -0.095 0.000 1.184 176 P HA -0.202 nan 4.420 nan 0.000 0.222 176 P C 0.768 177.849 177.300 -0.366 0.000 1.144 176 P CA 2.062 64.808 63.100 -0.591 0.000 0.808 176 P CB -0.006 31.571 31.700 -0.206 0.000 0.748 177 D N -3.003 117.134 120.400 -0.439 0.000 2.315 177 D HA -0.163 4.476 4.640 -0.002 0.000 0.211 177 D C 0.973 176.878 176.300 -0.657 0.000 0.977 177 D CA 1.140 54.780 54.000 -0.599 0.000 0.894 177 D CB -0.226 40.048 40.800 -0.877 0.000 0.910 177 D HN 0.404 nan 8.370 nan 0.000 0.490 178 Y N -2.997 117.238 120.300 -0.108 0.000 2.499 178 Y HA 0.254 4.803 4.550 -0.001 0.000 0.253 178 Y C 1.660 177.632 175.900 0.120 0.000 1.105 178 Y CA -0.346 57.751 58.100 -0.005 0.000 1.240 178 Y CB 0.123 38.581 38.460 -0.004 0.000 1.289 178 Y HN 0.095 nan 8.280 nan 0.000 0.534 179 H N 0.496 119.653 119.070 0.145 0.000 2.353 179 H HA -0.134 4.421 4.556 -0.002 0.000 0.300 179 H C 1.590 177.017 175.328 0.165 0.000 1.090 179 H CA 1.433 57.565 56.048 0.140 0.000 1.327 179 H CB 0.363 30.184 29.762 0.098 0.000 1.383 179 H HN 0.377 nan 8.280 nan 0.000 0.508 180 E N 0.669 121.021 120.200 0.253 0.000 2.028 180 E HA -0.148 4.201 4.350 -0.002 0.000 0.191 180 E C 1.779 178.513 176.600 0.225 0.000 0.988 180 E CA 1.062 57.593 56.400 0.219 0.000 0.799 180 E CB -0.040 29.743 29.700 0.139 0.000 0.755 180 E HN 0.487 nan 8.360 nan 0.000 0.447 181 D N 0.972 121.484 120.400 0.187 0.000 2.106 181 D HA -0.171 4.468 4.640 -0.002 0.000 0.191 181 D C 2.046 178.469 176.300 0.205 0.000 0.997 181 D CA 0.960 55.065 54.000 0.174 0.000 0.834 181 D CB -0.379 40.518 40.800 0.163 0.000 0.956 181 D HN 0.157 nan 8.370 nan 0.000 0.448 182 I N 0.289 120.996 120.570 0.230 0.000 2.142 182 I HA -0.267 3.902 4.170 -0.002 0.000 0.240 182 I C 2.515 178.746 176.117 0.191 0.000 1.078 182 I CA 1.146 62.575 61.300 0.215 0.000 1.343 182 I CB -0.316 37.802 38.000 0.196 0.000 1.046 182 I HN 0.192 nan 8.210 nan 0.000 0.405 183 H N 0.608 119.760 119.070 0.135 0.000 2.387 183 H HA -0.180 4.375 4.556 -0.002 0.000 0.299 183 H C 2.079 177.513 175.328 0.176 0.000 1.099 183 H CA 2.111 58.238 56.048 0.132 0.000 1.315 183 H CB 0.034 29.892 29.762 0.160 0.000 1.380 183 H HN 0.229 nan 8.280 nan 0.000 0.513 184 T N 0.224 114.815 114.554 0.061 0.000 2.821 184 T HA -0.164 4.185 4.350 -0.002 0.000 0.267 184 T C 1.639 176.371 174.700 0.053 0.000 1.046 184 T CA 1.407 63.523 62.100 0.027 0.000 1.139 184 T CB -0.481 68.463 68.868 0.127 0.000 0.871 184 T HN 0.440 nan 8.240 nan 0.000 0.454 185 Y N 1.374 121.664 120.300 -0.016 0.000 2.286 185 Y HA 0.170 4.719 4.550 -0.002 0.000 0.293 185 Y C 1.903 177.793 175.900 -0.018 0.000 1.124 185 Y CA 0.607 58.705 58.100 -0.003 0.000 1.178 185 Y CB -0.481 37.986 38.460 0.012 0.000 1.010 185 Y HN 0.097 nan 8.280 nan 0.000 0.536 186 L N -0.118 121.046 121.223 -0.099 0.000 2.127 186 L HA -0.258 4.081 4.340 -0.002 0.000 0.211 186 L C 2.531 179.399 176.870 -0.004 0.000 1.089 186 L CA 1.197 55.918 54.840 -0.197 0.000 0.757 186 L CB -0.489 41.335 42.059 -0.392 0.000 0.899 186 L HN 0.131 nan 8.230 nan 0.000 0.434 187 R N -0.107 120.401 120.500 0.013 0.000 2.115 187 R HA -0.143 4.196 4.340 -0.002 0.000 0.230 187 R C 2.010 178.308 176.300 -0.004 0.000 1.111 187 R CA 0.962 57.089 56.100 0.045 0.000 0.976 187 R CB -0.278 29.980 30.300 -0.071 0.000 0.870 187 R HN 0.498 nan 8.270 nan 0.000 0.445 188 E N -0.293 119.868 120.200 -0.064 0.000 2.107 188 E HA -0.094 4.255 4.350 -0.002 0.000 0.191 188 E C 1.522 178.047 176.600 -0.125 0.000 0.982 188 E CA 0.701 57.058 56.400 -0.072 0.000 0.809 188 E CB 0.202 29.872 29.700 -0.050 0.000 0.756 188 E HN 0.011 nan 8.360 nan 0.000 0.459 189 M N 0.901 120.352 119.600 -0.248 0.000 2.349 189 M HA -0.090 4.389 4.480 -0.002 0.000 0.266 189 M C 1.854 178.099 176.300 -0.091 0.000 1.076 189 M CA 1.206 56.360 55.300 -0.244 0.000 1.126 189 M CB -0.563 31.798 32.600 -0.399 0.000 1.392 189 M HN 0.190 nan 8.290 nan 0.000 0.440 190 E N -0.777 119.411 120.200 -0.020 0.000 2.208 190 E HA -0.084 4.265 4.350 -0.002 0.000 0.193 190 E C 1.720 178.336 176.600 0.026 0.000 0.988 190 E CA 1.138 57.567 56.400 0.048 0.000 0.828 190 E CB -0.519 29.272 29.700 0.151 0.000 0.763 190 E HN 0.249 nan 8.360 nan 0.000 0.478 191 V N 1.425 121.346 119.914 0.011 0.000 2.427 191 V HA -0.191 3.928 4.120 -0.002 0.000 0.248 191 V C 2.086 178.182 176.094 0.003 0.000 1.051 191 V CA 2.020 64.327 62.300 0.011 0.000 1.048 191 V CB -0.374 31.455 31.823 0.010 0.000 0.666 191 V HN 0.220 nan 8.190 nan 0.000 0.456 192 K N -1.039 119.355 120.400 -0.010 0.000 2.228 192 K HA -0.002 4.317 4.320 -0.002 0.000 0.202 192 K C 1.474 178.071 176.600 -0.005 0.000 1.051 192 K CA 0.936 57.217 56.287 -0.010 0.000 0.960 192 K CB -0.141 32.347 32.500 -0.020 0.000 0.743 192 K HN 0.358 nan 8.250 nan 0.000 0.458 193 C N 1.943 121.241 119.300 -0.003 0.000 2.492 193 C HA 0.213 4.672 4.460 -0.002 0.000 0.317 193 C C 0.306 175.309 174.990 0.022 0.000 1.347 193 C CA -0.810 58.213 59.018 0.009 0.000 1.759 193 C CB -1.233 26.511 27.740 0.007 0.000 2.127 193 C HN 0.223 nan 8.230 nan 0.000 0.579 194 K N 2.302 122.714 120.400 0.020 0.000 2.322 194 K HA 0.253 4.572 4.320 -0.002 0.000 0.283 194 K C -2.339 174.277 176.600 0.027 0.000 1.042 194 K CA -0.892 55.412 56.287 0.028 0.000 0.958 194 K CB 0.737 33.251 32.500 0.023 0.000 0.984 194 K HN 0.129 nan 8.250 nan 0.000 0.473 195 P HA 0.106 nan 4.420 nan 0.000 0.271 195 P C -1.071 176.267 177.300 0.064 0.000 1.218 195 P CA -0.429 62.696 63.100 0.041 0.000 0.780 195 P CB 0.485 32.230 31.700 0.075 0.000 0.901 196 K N 1.034 121.471 120.400 0.062 0.000 2.472 196 K HA 0.009 4.328 4.320 -0.002 0.000 0.280 196 K C 1.212 177.910 176.600 0.163 0.000 1.028 196 K CA 0.237 56.578 56.287 0.090 0.000 1.045 196 K CB -0.220 32.331 32.500 0.084 0.000 0.902 196 K HN 0.232 nan 8.250 nan 0.000 0.478 197 V N 0.998 120.958 119.914 0.077 0.000 2.719 197 V HA 0.046 4.165 4.120 -0.002 0.000 0.252 197 V C 1.249 177.336 176.094 -0.012 0.000 1.065 197 V CA 1.565 63.883 62.300 0.030 0.000 1.086 197 V CB -0.368 31.431 31.823 -0.039 0.000 0.700 197 V HN 0.683 nan 8.190 nan 0.000 0.467 198 G N -0.649 108.157 108.800 0.010 0.000 3.820 198 G HA2 0.164 4.123 3.960 -0.002 0.000 0.293 198 G HA3 0.164 4.123 3.960 -0.002 0.000 0.293 198 G C 0.820 175.721 174.900 0.002 0.000 1.152 198 G CA 0.360 45.441 45.100 -0.031 0.000 0.921 198 G HN 0.719 nan 8.290 nan 0.000 0.544 199 Y N -0.979 119.313 120.300 -0.014 0.000 2.263 199 Y HA 0.137 4.686 4.550 -0.002 0.000 0.292 199 Y C 2.219 178.117 175.900 -0.002 0.000 1.130 199 Y CA 0.924 59.019 58.100 -0.008 0.000 1.179 199 Y CB -0.194 38.264 38.460 -0.002 0.000 0.998 199 Y HN 0.164 nan 8.280 nan 0.000 0.532 200 M N 1.983 121.272 119.600 -0.519 0.000 2.358 200 M HA -0.114 4.365 4.480 -0.002 0.000 0.264 200 M C 2.168 178.408 176.300 -0.100 0.000 1.064 200 M CA 1.726 56.818 55.300 -0.346 0.000 1.093 200 M CB -0.520 31.819 32.600 -0.435 0.000 1.401 200 M HN 0.505 nan 8.290 nan 0.000 0.440 201 K N -0.812 119.539 120.400 -0.080 0.000 2.305 201 K HA -0.105 4.214 4.320 -0.002 0.000 0.199 201 K C 1.313 177.909 176.600 -0.005 0.000 1.047 201 K CA 1.050 57.313 56.287 -0.041 0.000 0.976 201 K CB -0.131 32.341 32.500 -0.048 0.000 0.765 201 K HN 0.267 nan 8.250 nan 0.000 0.474 202 K N 0.874 121.286 120.400 0.020 0.000 2.487 202 K HA 0.080 4.399 4.320 -0.002 0.000 0.192 202 K C 0.023 176.657 176.600 0.056 0.000 1.027 202 K CA 0.110 56.420 56.287 0.038 0.000 1.054 202 K CB 0.394 32.921 32.500 0.045 0.000 0.824 202 K HN 0.130 nan 8.250 nan 0.000 0.510 203 Q N 1.161 121.006 119.800 0.074 0.000 2.337 203 Q HA 0.081 4.420 4.340 -0.002 0.000 0.255 203 Q C -1.793 174.235 176.000 0.046 0.000 0.997 203 Q CA -1.680 54.171 55.803 0.080 0.000 0.925 203 Q CB 1.058 29.873 28.738 0.127 0.000 1.212 203 Q HN 0.047 nan 8.270 nan 0.000 0.436 204 P HA -0.151 nan 4.420 nan 0.000 0.214 204 P C 0.574 177.890 177.300 0.027 0.000 1.163 204 P CA 1.147 64.263 63.100 0.026 0.000 0.883 204 P CB 0.499 32.213 31.700 0.023 0.000 0.788 205 D N -0.690 119.731 120.400 0.036 0.000 2.354 205 D HA 0.100 4.739 4.640 -0.002 0.000 0.209 205 D C 0.915 177.238 176.300 0.039 0.000 1.015 205 D CA -0.023 53.998 54.000 0.034 0.000 0.867 205 D CB 0.071 40.893 40.800 0.037 0.000 0.933 205 D HN 0.265 nan 8.370 nan 0.000 0.520 206 I N -3.749 116.851 120.570 0.049 0.000 3.042 206 I HA 0.616 4.785 4.170 -0.002 0.000 0.310 206 I C -0.463 175.680 176.117 0.043 0.000 1.117 206 I CA -0.781 60.553 61.300 0.055 0.000 1.003 206 I CB 2.410 40.461 38.000 0.085 0.000 1.228 206 I HN -0.287 nan 8.210 nan 0.000 0.443 207 T N 0.455 115.031 114.554 0.036 0.000 2.864 207 T HA 0.366 4.715 4.350 -0.002 0.000 0.299 207 T C 0.368 175.074 174.700 0.009 0.000 1.166 207 T CA -0.579 61.526 62.100 0.009 0.000 1.007 207 T CB 1.740 70.610 68.868 0.004 0.000 1.219 207 T HN 0.834 nan 8.240 nan 0.000 0.506 208 N N 0.712 119.400 118.700 -0.020 0.000 2.192 208 N HA -0.151 4.588 4.740 -0.002 0.000 0.188 208 N C 1.922 177.452 175.510 0.033 0.000 1.013 208 N CA 1.420 54.464 53.050 -0.011 0.000 0.863 208 N CB -0.015 38.452 38.487 -0.033 0.000 0.990 208 N HN 0.560 nan 8.380 nan 0.000 0.430 209 S N 0.418 116.135 115.700 0.029 0.000 2.414 209 S HA 0.010 4.479 4.470 -0.002 0.000 0.227 209 S C 1.870 176.506 174.600 0.059 0.000 1.022 209 S CA 0.534 58.760 58.200 0.044 0.000 0.958 209 S CB -0.010 63.203 63.200 0.022 0.000 0.797 209 S HN 0.211 nan 8.310 nan 0.000 0.493 210 M N 0.694 120.325 119.600 0.052 0.000 2.200 210 M HA 0.047 4.526 4.480 -0.002 0.000 0.265 210 M C 2.561 178.910 176.300 0.082 0.000 1.066 210 M CA 1.058 56.393 55.300 0.058 0.000 1.127 210 M CB -0.376 32.255 32.600 0.051 0.000 1.379 210 M HN 0.354 nan 8.290 nan 0.000 0.420 211 R N 0.703 121.258 120.500 0.091 0.000 2.120 211 R HA -0.098 4.241 4.340 -0.002 0.000 0.234 211 R C 2.002 178.371 176.300 0.115 0.000 1.123 211 R CA 1.451 57.620 56.100 0.115 0.000 0.975 211 R CB -0.084 30.288 30.300 0.120 0.000 0.866 211 R HN 0.335 nan 8.270 nan 0.000 0.446 212 A N 0.941 123.827 122.820 0.109 0.000 1.929 212 A HA -0.059 4.260 4.320 -0.002 0.000 0.216 212 A C 2.076 179.737 177.584 0.128 0.000 1.176 212 A CA 0.864 52.974 52.037 0.123 0.000 0.628 212 A CB -0.332 18.764 19.000 0.161 0.000 0.816 212 A HN 0.303 nan 8.150 nan 0.000 0.444 213 I N -0.629 120.013 120.570 0.121 0.000 2.194 213 I HA -0.281 3.888 4.170 -0.002 0.000 0.246 213 I C 2.431 178.655 176.117 0.179 0.000 1.093 213 I CA 1.458 62.833 61.300 0.125 0.000 1.355 213 I CB -0.220 37.827 38.000 0.078 0.000 1.046 213 I HN 0.436 nan 8.210 nan 0.000 0.413 214 L N -0.077 121.253 121.223 0.179 0.000 2.068 214 L HA -0.083 4.256 4.340 -0.002 0.000 0.204 214 L C 2.372 179.418 176.870 0.294 0.000 1.076 214 L CA 1.596 56.599 54.840 0.271 0.000 0.753 214 L CB -0.374 41.812 42.059 0.211 0.000 0.910 214 L HN -0.058 nan 8.230 nan 0.000 0.439 215 V N 0.140 120.156 119.914 0.172 0.000 2.343 215 V HA -0.312 3.807 4.120 -0.002 0.000 0.247 215 V C 2.332 178.473 176.094 0.078 0.000 1.051 215 V CA 2.011 64.370 62.300 0.098 0.000 1.036 215 V CB -0.799 31.052 31.823 0.046 0.000 0.654 215 V HN 0.572 nan 8.190 nan 0.000 0.451 216 D N -1.068 119.396 120.400 0.107 0.000 2.116 216 D HA -0.282 4.357 4.640 -0.002 0.000 0.193 216 D C 1.847 178.236 176.300 0.149 0.000 0.998 216 D CA 1.765 55.827 54.000 0.103 0.000 0.836 216 D CB -0.263 40.608 40.800 0.118 0.000 0.951 216 D HN 0.561 nan 8.370 nan 0.000 0.449 217 W N 0.920 122.242 121.300 0.037 0.000 2.342 217 W HA -0.098 4.561 4.660 -0.002 0.000 0.297 217 W C 1.763 178.311 176.519 0.048 0.000 1.213 217 W CA 1.223 58.593 57.345 0.043 0.000 1.251 217 W CB -0.528 28.959 29.460 0.044 0.000 1.136 217 W HN 0.054 nan 8.180 nan 0.000 0.526 218 L N -0.197 120.915 121.223 -0.185 0.000 2.201 218 L HA -0.208 4.131 4.340 -0.002 0.000 0.212 218 L C 2.206 178.922 176.870 -0.257 0.000 1.105 218 L CA 0.887 55.486 54.840 -0.401 0.000 0.775 218 L CB -0.987 40.957 42.059 -0.192 0.000 0.913 218 L HN -0.143 nan 8.230 nan 0.000 0.440 219 V N -0.460 119.381 119.914 -0.122 0.000 2.453 219 V HA -0.226 3.893 4.120 -0.002 0.000 0.247 219 V C 2.357 178.421 176.094 -0.050 0.000 1.048 219 V CA 1.481 63.747 62.300 -0.057 0.000 1.049 219 V CB -0.149 31.672 31.823 -0.003 0.000 0.672 219 V HN 0.416 nan 8.190 nan 0.000 0.457 220 E N -0.033 120.128 120.200 -0.064 0.000 2.031 220 E HA -0.184 4.165 4.350 -0.002 0.000 0.193 220 E C 2.278 178.830 176.600 -0.081 0.000 0.994 220 E CA 1.579 57.959 56.400 -0.034 0.000 0.800 220 E CB -0.123 29.597 29.700 0.033 0.000 0.752 220 E HN 0.352 nan 8.360 nan 0.000 0.447 221 V N 0.572 120.333 119.914 -0.254 0.000 2.324 221 V HA -0.295 3.824 4.120 -0.002 0.000 0.250 221 V C 2.263 178.326 176.094 -0.052 0.000 1.060 221 V CA 2.088 64.257 62.300 -0.219 0.000 1.042 221 V CB -0.990 30.486 31.823 -0.579 0.000 0.650 221 V HN 0.513 nan 8.190 nan 0.000 0.450 222 G N -0.919 107.830 108.800 -0.084 0.000 2.418 222 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.217 222 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.217 222 G C 1.483 176.406 174.900 0.038 0.000 1.158 222 G CA 0.625 45.722 45.100 -0.005 0.000 0.771 222 G HN 0.493 nan 8.290 nan 0.000 0.545 223 E N 0.377 120.590 120.200 0.021 0.000 2.110 223 E HA -0.106 4.243 4.350 -0.002 0.000 0.193 223 E C 2.367 178.974 176.600 0.012 0.000 0.988 223 E CA 1.019 57.432 56.400 0.023 0.000 0.804 223 E CB -0.114 29.599 29.700 0.021 0.000 0.745 223 E HN 0.426 nan 8.360 nan 0.000 0.458 224 E N -0.044 120.169 120.200 0.021 0.000 2.051 224 E HA -0.159 4.190 4.350 -0.002 0.000 0.192 224 E C 1.021 177.526 176.600 -0.157 0.000 0.991 224 E CA 1.158 57.527 56.400 -0.052 0.000 0.799 224 E CB -0.155 29.547 29.700 0.003 0.000 0.748 224 E HN 0.279 nan 8.360 nan 0.000 0.449 225 Y N -0.268 120.003 120.300 -0.049 0.000 2.485 225 Y HA 0.303 4.852 4.550 -0.002 0.000 0.260 225 Y C -0.084 175.803 175.900 -0.020 0.000 1.173 225 Y CA -0.066 58.007 58.100 -0.045 0.000 1.252 225 Y CB 0.369 38.776 38.460 -0.088 0.000 1.123 225 Y HN -0.131 nan 8.280 nan 0.000 0.524 226 K N 0.569 121.016 120.400 0.078 0.000 3.096 226 K HA -0.194 4.125 4.320 -0.002 0.000 0.266 226 K C -0.741 175.902 176.600 0.072 0.000 1.043 226 K CA 0.171 56.488 56.287 0.050 0.000 0.758 226 K CB -1.726 30.788 32.500 0.023 0.000 1.260 226 K HN 0.319 nan 8.250 nan 0.000 0.481 227 L N 0.955 122.230 121.223 0.086 0.000 2.439 227 L HA 0.185 4.524 4.340 -0.002 0.000 0.261 227 L C 1.295 178.210 176.870 0.076 0.000 1.153 227 L CA -0.829 54.062 54.840 0.086 0.000 0.808 227 L CB 0.546 42.655 42.059 0.084 0.000 1.126 227 L HN 0.140 nan 8.230 nan 0.000 0.460 228 Q N 0.939 120.785 119.800 0.076 0.000 2.417 228 Q HA 0.053 4.392 4.340 -0.002 0.000 0.241 228 Q C 0.520 176.578 176.000 0.098 0.000 1.008 228 Q CA -0.141 55.713 55.803 0.084 0.000 0.901 228 Q CB 0.471 29.252 28.738 0.072 0.000 1.259 228 Q HN 0.457 nan 8.270 nan 0.000 0.489 229 N N 1.226 120.001 118.700 0.126 0.000 2.244 229 N HA -0.166 4.573 4.740 -0.002 0.000 0.183 229 N C 1.410 177.040 175.510 0.200 0.000 1.016 229 N CA 0.874 54.025 53.050 0.167 0.000 0.866 229 N CB 0.049 38.664 38.487 0.212 0.000 0.980 229 N HN 0.553 nan 8.380 nan 0.000 0.430 230 E N 0.526 120.805 120.200 0.131 0.000 2.118 230 E HA -0.110 4.239 4.350 -0.002 0.000 0.195 230 E C 1.501 178.155 176.600 0.091 0.000 0.992 230 E CA 1.419 57.877 56.400 0.096 0.000 0.804 230 E CB -0.375 29.353 29.700 0.047 0.000 0.741 230 E HN 0.223 nan 8.360 nan 0.000 0.458 231 T N 0.819 115.422 114.554 0.081 0.000 2.708 231 T HA -0.162 4.187 4.350 -0.002 0.000 0.266 231 T C 1.668 176.370 174.700 0.004 0.000 1.037 231 T CA 1.280 63.413 62.100 0.054 0.000 1.146 231 T CB -0.436 68.475 68.868 0.072 0.000 0.865 231 T HN 0.178 nan 8.240 nan 0.000 0.435 232 L N 0.931 122.163 121.223 0.015 0.000 2.012 232 L HA -0.150 4.189 4.340 -0.002 0.000 0.210 232 L C 2.346 179.159 176.870 -0.095 0.000 1.073 232 L CA 1.932 56.739 54.840 -0.055 0.000 0.748 232 L CB -0.833 41.184 42.059 -0.069 0.000 0.891 232 L HN 0.394 nan 8.230 nan 0.000 0.431 233 H N -0.927 118.092 119.070 -0.086 0.000 2.389 233 H HA -0.074 4.481 4.556 -0.002 0.000 0.299 233 H C 2.328 177.531 175.328 -0.209 0.000 1.081 233 H CA 1.856 57.837 56.048 -0.111 0.000 1.345 233 H CB 0.066 29.777 29.762 -0.084 0.000 1.393 233 H HN 0.368 nan 8.280 nan 0.000 0.520 234 L N 0.205 121.338 121.223 -0.151 0.000 2.056 234 L HA -0.124 4.215 4.340 -0.002 0.000 0.207 234 L C 2.965 179.300 176.870 -0.892 0.000 1.078 234 L CA 0.830 55.365 54.840 -0.508 0.000 0.749 234 L CB -0.428 41.377 42.059 -0.424 0.000 0.901 234 L HN 0.197 nan 8.230 nan 0.000 0.433 235 A N -0.336 122.195 122.820 -0.481 0.000 1.917 235 A HA -0.197 4.122 4.320 -0.002 0.000 0.219 235 A C 2.312 179.772 177.584 -0.208 0.000 1.182 235 A CA 2.149 54.009 52.037 -0.295 0.000 0.633 235 A CB -0.909 18.020 19.000 -0.117 0.000 0.819 235 A HN 0.224 nan 8.150 nan 0.000 0.448 236 V N 1.067 120.877 119.914 -0.173 0.000 2.427 236 V HA -0.240 3.879 4.120 -0.002 0.000 0.248 236 V C 2.490 178.548 176.094 -0.061 0.000 1.051 236 V CA 1.960 64.211 62.300 -0.081 0.000 1.048 236 V CB -0.968 30.813 31.823 -0.071 0.000 0.666 236 V HN 0.779 nan 8.190 nan 0.000 0.456 237 N N -0.084 118.535 118.700 -0.134 0.000 2.104 237 N HA -0.233 4.506 4.740 -0.002 0.000 0.190 237 N C 1.946 177.485 175.510 0.049 0.000 1.024 237 N CA 1.829 54.837 53.050 -0.070 0.000 0.853 237 N CB -0.165 38.241 38.487 -0.135 0.000 1.008 237 N HN 0.493 nan 8.380 nan 0.000 0.424 238 Y N 1.283 121.561 120.300 -0.036 0.000 2.224 238 Y HA -0.030 4.519 4.550 -0.002 0.000 0.289 238 Y C 2.436 178.329 175.900 -0.012 0.000 1.146 238 Y CA 0.315 58.387 58.100 -0.046 0.000 1.182 238 Y CB -0.732 37.674 38.460 -0.090 0.000 0.983 238 Y HN 0.068 nan 8.280 nan 0.000 0.524 239 I N -0.231 120.415 120.570 0.126 0.000 2.252 239 I HA -0.253 3.916 4.170 -0.002 0.000 0.245 239 I C 1.882 178.045 176.117 0.076 0.000 1.102 239 I CA 1.390 62.741 61.300 0.085 0.000 1.385 239 I CB -0.264 37.774 38.000 0.063 0.000 1.064 239 I HN 0.115 nan 8.210 nan 0.000 0.414 240 D N 0.653 121.083 120.400 0.050 0.000 2.144 240 D HA -0.120 4.519 4.640 -0.002 0.000 0.200 240 D C 2.345 178.542 176.300 -0.171 0.000 0.978 240 D CA 1.113 55.085 54.000 -0.047 0.000 0.833 240 D CB -0.112 40.744 40.800 0.093 0.000 0.961 240 D HN 0.265 nan 8.370 nan 0.000 0.470 241 R N -0.421 120.064 120.500 -0.024 0.000 2.090 241 R HA -0.039 4.300 4.340 -0.002 0.000 0.228 241 R C 2.185 178.440 176.300 -0.074 0.000 1.110 241 R CA 0.498 56.572 56.100 -0.043 0.000 0.973 241 R CB -0.335 29.982 30.300 0.027 0.000 0.869 241 R HN 0.134 nan 8.270 nan 0.000 0.440 242 F N 1.208 121.076 119.950 -0.137 0.000 2.102 242 F HA -0.108 4.418 4.527 -0.001 0.000 0.298 242 F C 1.603 177.293 175.800 -0.183 0.000 1.105 242 F CA 1.397 59.318 58.000 -0.132 0.000 1.239 242 F CB -0.101 38.843 39.000 -0.092 0.000 0.991 242 F HN -0.102 nan 8.300 nan 0.000 0.474 243 L N -0.325 120.863 121.223 -0.059 0.000 2.456 243 L HA -0.151 4.188 4.340 -0.002 0.000 0.224 243 L C 2.208 178.747 176.870 -0.552 0.000 1.148 243 L CA 0.817 55.486 54.840 -0.285 0.000 0.825 243 L CB -0.721 41.155 42.059 -0.305 0.000 0.937 243 L HN 0.134 nan 8.230 nan 0.000 0.450 244 S N -0.765 114.613 115.700 -0.536 0.000 2.414 244 S HA -0.087 4.382 4.470 -0.002 0.000 0.227 244 S C 2.066 176.547 174.600 -0.198 0.000 1.022 244 S CA 1.361 59.359 58.200 -0.338 0.000 0.958 244 S CB 0.096 63.168 63.200 -0.214 0.000 0.797 244 S HN 0.494 nan 8.310 nan 0.000 0.493 245 S N 0.466 116.012 115.700 -0.255 0.000 2.499 245 S HA 0.326 4.795 4.470 -0.002 0.000 0.225 245 S C 0.480 174.919 174.600 -0.268 0.000 1.050 245 S CA 0.197 58.261 58.200 -0.228 0.000 0.928 245 S CB 0.064 63.123 63.200 -0.235 0.000 0.803 245 S HN 0.235 nan 8.310 nan 0.000 0.506 246 M N 2.424 121.774 119.600 -0.416 0.000 2.167 246 M HA 0.481 4.960 4.480 -0.002 0.000 0.333 246 M C -0.690 175.494 176.300 -0.194 0.000 1.030 246 M CA -0.234 54.815 55.300 -0.418 0.000 0.963 246 M CB 1.154 33.191 32.600 -0.937 0.000 1.589 246 M HN -0.072 nan 8.290 nan 0.000 0.431 247 S N 2.237 117.887 115.700 -0.083 0.000 2.545 247 S HA 0.649 5.118 4.470 -0.002 0.000 0.275 247 S C -0.139 174.491 174.600 0.049 0.000 1.299 247 S CA -0.605 57.597 58.200 0.004 0.000 1.048 247 S CB 0.978 64.183 63.200 0.008 0.000 0.938 247 S HN 0.505 nan 8.310 nan 0.000 0.496 248 V N 4.326 124.293 119.914 0.088 0.000 2.686 248 V HA 0.317 4.436 4.120 -0.002 0.000 0.306 248 V C -0.636 175.508 176.094 0.084 0.000 1.065 248 V CA -0.967 61.399 62.300 0.111 0.000 0.894 248 V CB 1.726 33.650 31.823 0.169 0.000 1.004 248 V HN 0.593 nan 8.190 nan 0.000 0.424 249 L N 4.740 126.003 121.223 0.068 0.000 2.467 249 L HA 0.296 4.635 4.340 -0.002 0.000 0.270 249 L C 2.112 179.019 176.870 0.062 0.000 1.205 249 L CA 0.411 55.285 54.840 0.057 0.000 0.828 249 L CB 0.207 42.296 42.059 0.050 0.000 1.101 249 L HN 0.848 nan 8.230 nan 0.000 0.479 250 R N 1.689 122.220 120.500 0.052 0.000 2.105 250 R HA -0.125 4.214 4.340 -0.002 0.000 0.239 250 R C 1.444 177.778 176.300 0.057 0.000 1.135 250 R CA 1.567 57.697 56.100 0.050 0.000 0.967 250 R CB -0.981 29.340 30.300 0.034 0.000 0.861 250 R HN 0.750 nan 8.270 nan 0.000 0.442 251 G N 1.015 109.851 108.800 0.061 0.000 2.498 251 G HA2 -0.166 3.793 3.960 -0.002 0.000 0.219 251 G HA3 -0.166 3.793 3.960 -0.002 0.000 0.219 251 G C 1.278 176.275 174.900 0.163 0.000 1.119 251 G CA 0.394 45.545 45.100 0.086 0.000 0.766 251 G HN 0.247 nan 8.290 nan 0.000 0.552 252 K N -0.754 119.712 120.400 0.108 0.000 2.412 252 K HA 0.249 4.568 4.320 -0.002 0.000 0.202 252 K C 1.890 178.495 176.600 0.009 0.000 1.102 252 K CA -0.426 55.893 56.287 0.054 0.000 1.027 252 K CB 0.090 32.603 32.500 0.023 0.000 0.931 252 K HN 0.252 nan 8.250 nan 0.000 0.557 253 L N 2.430 123.684 121.223 0.052 0.000 2.043 253 L HA -0.202 4.137 4.340 -0.002 0.000 0.212 253 L C 2.395 179.286 176.870 0.036 0.000 1.075 253 L CA 2.002 56.870 54.840 0.046 0.000 0.752 253 L CB -0.334 41.768 42.059 0.072 0.000 0.891 253 L HN 0.249 nan 8.230 nan 0.000 0.432 254 Q N -1.377 118.463 119.800 0.066 0.000 2.172 254 Q HA -0.197 4.142 4.340 -0.002 0.000 0.200 254 Q C 2.215 178.261 176.000 0.078 0.000 0.964 254 Q CA 1.469 57.330 55.803 0.095 0.000 0.855 254 Q CB -0.161 28.599 28.738 0.036 0.000 0.918 254 Q HN 0.529 nan 8.270 nan 0.000 0.444 255 L N 0.056 121.157 121.223 -0.205 0.000 2.083 255 L HA -0.129 4.210 4.340 -0.002 0.000 0.209 255 L C 2.017 178.716 176.870 -0.286 0.000 1.083 255 L CA 1.363 55.871 54.840 -0.554 0.000 0.752 255 L CB -0.502 40.878 42.059 -1.132 0.000 0.899 255 L HN 0.055 nan 8.230 nan 0.000 0.433 256 V N 0.291 120.061 119.914 -0.240 0.000 2.295 256 V HA -0.225 3.894 4.120 -0.002 0.000 0.246 256 V C 2.648 178.637 176.094 -0.176 0.000 1.049 256 V CA 1.856 63.970 62.300 -0.311 0.000 1.024 256 V CB -1.681 29.938 31.823 -0.339 0.000 0.648 256 V HN 0.636 nan 8.190 nan 0.000 0.447 257 G N -0.558 108.237 108.800 -0.009 0.000 2.422 257 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.218 257 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.218 257 G C 1.667 176.645 174.900 0.130 0.000 1.146 257 G CA 1.561 46.731 45.100 0.115 0.000 0.769 257 G HN 0.493 nan 8.290 nan 0.000 0.547 258 T N 1.151 115.805 114.554 0.166 0.000 2.942 258 T HA 0.201 4.550 4.350 -0.002 0.000 0.265 258 T C 2.727 177.402 174.700 -0.041 0.000 1.062 258 T CA 1.156 63.379 62.100 0.205 0.000 1.139 258 T CB -0.098 68.953 68.868 0.305 0.000 0.883 258 T HN 0.354 nan 8.240 nan 0.000 0.468 259 A N 1.345 124.093 122.820 -0.119 0.000 1.935 259 A HA 0.437 4.756 4.320 -0.002 0.000 0.214 259 A C 2.629 180.096 177.584 -0.193 0.000 1.178 259 A CA 1.290 53.202 52.037 -0.207 0.000 0.640 259 A CB -1.007 17.863 19.000 -0.216 0.000 0.825 259 A HN 0.445 nan 8.150 nan 0.000 0.447 260 A N -0.452 122.290 122.820 -0.129 0.000 1.884 260 A HA -0.259 4.060 4.320 -0.002 0.000 0.219 260 A C 2.185 179.770 177.584 0.001 0.000 1.197 260 A CA 2.481 54.515 52.037 -0.004 0.000 0.637 260 A CB -0.568 18.452 19.000 0.033 0.000 0.827 260 A HN 0.512 nan 8.150 nan 0.000 0.450 261 M N -1.195 118.374 119.600 -0.053 0.000 2.159 261 M HA -0.074 4.405 4.480 -0.002 0.000 0.263 261 M C 1.857 178.016 176.300 -0.235 0.000 1.063 261 M CA 1.420 56.696 55.300 -0.039 0.000 1.110 261 M CB -0.536 32.124 32.600 0.099 0.000 1.374 261 M HN 0.392 nan 8.290 nan 0.000 0.411 262 L N -0.196 120.585 121.223 -0.737 0.000 1.989 262 L HA -0.202 4.137 4.340 -0.002 0.000 0.211 262 L C 2.114 178.791 176.870 -0.321 0.000 1.071 262 L CA 1.983 56.273 54.840 -0.917 0.000 0.749 262 L CB -0.953 40.555 42.059 -0.919 0.000 0.890 262 L HN 0.387 nan 8.230 nan 0.000 0.431 263 L N -0.878 120.225 121.223 -0.200 0.000 2.012 263 L HA -0.232 4.107 4.340 -0.002 0.000 0.210 263 L C 2.631 179.560 176.870 0.099 0.000 1.073 263 L CA 1.370 56.167 54.840 -0.071 0.000 0.748 263 L CB -0.861 41.113 42.059 -0.143 0.000 0.891 263 L HN 0.411 nan 8.230 nan 0.000 0.431 264 A N -0.892 122.037 122.820 0.181 0.000 1.978 264 A HA -0.205 4.114 4.320 -0.002 0.000 0.220 264 A C 2.455 180.147 177.584 0.181 0.000 1.170 264 A CA 2.194 54.364 52.037 0.221 0.000 0.636 264 A CB -0.503 18.527 19.000 0.052 0.000 0.810 264 A HN 0.428 nan 8.150 nan 0.000 0.448 265 S N -0.664 115.103 115.700 0.110 0.000 2.395 265 S HA -0.063 4.406 4.470 -0.002 0.000 0.225 265 S C 1.875 176.548 174.600 0.123 0.000 1.027 265 S CA 1.257 59.534 58.200 0.128 0.000 0.965 265 S CB -0.142 63.158 63.200 0.168 0.000 0.812 265 S HN 0.622 nan 8.310 nan 0.000 0.482 266 K N 0.150 120.612 120.400 0.103 0.000 2.147 266 K HA -0.033 4.286 4.320 -0.002 0.000 0.205 266 K C 1.688 178.370 176.600 0.136 0.000 1.049 266 K CA 1.115 57.460 56.287 0.097 0.000 0.936 266 K CB -0.160 32.377 32.500 0.061 0.000 0.722 266 K HN 0.332 nan 8.250 nan 0.000 0.446 267 F N 0.936 120.908 119.950 0.037 0.000 2.219 267 F HA -0.064 4.462 4.527 -0.002 0.000 0.294 267 F C 2.152 177.970 175.800 0.029 0.000 1.086 267 F CA 1.219 59.244 58.000 0.043 0.000 1.330 267 F CB 0.327 39.379 39.000 0.086 0.000 1.047 267 F HN -0.099 nan 8.300 nan 0.000 0.495 268 E N -0.209 120.098 120.200 0.178 0.000 2.330 268 E HA 0.061 4.410 4.350 -0.002 0.000 0.200 268 E C 0.308 176.921 176.600 0.021 0.000 0.922 268 E CA 0.147 56.608 56.400 0.101 0.000 0.935 268 E CB 0.038 29.854 29.700 0.193 0.000 0.917 268 E HN 0.158 nan 8.360 nan 0.000 0.491 269 E N 0.258 120.482 120.200 0.039 0.000 2.318 269 E HA 0.140 4.489 4.350 -0.002 0.000 0.265 269 E C 1.171 177.735 176.600 -0.060 0.000 1.069 269 E CA -0.154 56.255 56.400 0.015 0.000 0.893 269 E CB 1.213 30.955 29.700 0.070 0.000 1.076 269 E HN 0.182 nan 8.360 nan 0.000 0.414 270 I N 0.468 120.965 120.570 -0.122 0.000 2.277 270 I HA -0.164 4.005 4.170 -0.002 0.000 0.243 270 I C 0.156 175.961 176.117 -0.520 0.000 1.094 270 I CA 1.041 62.147 61.300 -0.324 0.000 1.393 270 I CB 0.132 37.925 38.000 -0.346 0.000 1.078 270 I HN 0.311 nan 8.210 nan 0.000 0.417 271 Y N 2.077 122.399 120.300 0.037 0.000 2.332 271 Y HA 0.385 4.935 4.550 -0.000 0.000 0.326 271 Y C -2.232 173.711 175.900 0.072 0.000 0.978 271 Y CA -3.830 54.299 58.100 0.048 0.000 1.205 271 Y CB 0.270 38.756 38.460 0.042 0.000 1.131 271 Y HN -0.060 nan 8.280 nan 0.000 0.462 272 P HA 0.217 nan 4.420 nan 0.000 0.275 272 P C -2.594 174.841 177.300 0.225 0.000 1.227 272 P CA -1.305 61.925 63.100 0.217 0.000 0.781 272 P CB 0.553 32.364 31.700 0.185 0.000 0.906 273 P HA 0.102 nan 4.420 nan 0.000 0.267 273 P C -0.141 177.296 177.300 0.228 0.000 1.200 273 P CA 0.200 63.395 63.100 0.158 0.000 0.772 273 P CB 0.343 31.975 31.700 -0.113 0.000 0.855 274 E N 0.196 120.491 120.200 0.159 0.000 2.409 274 E HA 0.025 4.374 4.350 -0.002 0.000 0.257 274 E C 1.199 177.939 176.600 0.233 0.000 1.150 274 E CA -0.563 55.932 56.400 0.158 0.000 0.942 274 E CB 0.155 29.915 29.700 0.099 0.000 0.979 274 E HN 0.059 nan 8.360 nan 0.000 0.447 275 V N 1.546 121.576 119.914 0.193 0.000 2.453 275 V HA -0.337 3.782 4.120 -0.002 0.000 0.252 275 V C 2.005 178.237 176.094 0.230 0.000 1.068 275 V CA 2.340 64.772 62.300 0.219 0.000 1.070 275 V CB -0.948 30.946 31.823 0.119 0.000 0.664 275 V HN 0.836 nan 8.190 nan 0.000 0.461 276 A N -0.369 122.546 122.820 0.159 0.000 1.933 276 A HA -0.202 4.117 4.320 -0.002 0.000 0.218 276 A C 2.220 179.903 177.584 0.164 0.000 1.175 276 A CA 1.656 53.777 52.037 0.139 0.000 0.628 276 A CB -0.358 18.697 19.000 0.091 0.000 0.814 276 A HN 0.543 nan 8.150 nan 0.000 0.444 277 E N -0.836 119.436 120.200 0.121 0.000 2.152 277 E HA -0.116 4.233 4.350 -0.002 0.000 0.192 277 E C 1.642 178.176 176.600 -0.110 0.000 0.983 277 E CA 0.793 57.220 56.400 0.045 0.000 0.818 277 E CB -0.395 29.262 29.700 -0.071 0.000 0.758 277 E HN 0.708 nan 8.360 nan 0.000 0.467 278 F N 0.663 120.626 119.950 0.021 0.000 2.186 278 F HA -0.151 4.375 4.527 -0.002 0.000 0.299 278 F C 2.462 178.343 175.800 0.136 0.000 1.090 278 F CA 0.597 58.618 58.000 0.036 0.000 1.307 278 F CB -0.609 38.394 39.000 0.005 0.000 1.019 278 F HN -0.162 nan 8.300 nan 0.000 0.489 279 V N -0.669 119.422 119.914 0.294 0.000 2.255 279 V HA -0.358 3.761 4.120 -0.002 0.000 0.247 279 V C 2.108 178.340 176.094 0.231 0.000 1.051 279 V CA 2.138 64.587 62.300 0.248 0.000 1.018 279 V CB -0.965 30.981 31.823 0.205 0.000 0.641 279 V HN 0.403 nan 8.190 nan 0.000 0.445 280 Y N 1.433 121.799 120.300 0.109 0.000 2.193 280 Y HA -0.244 4.306 4.550 -0.000 0.000 0.285 280 Y C 2.250 178.228 175.900 0.129 0.000 1.166 280 Y CA 2.178 60.339 58.100 0.101 0.000 1.181 280 Y CB -0.226 38.294 38.460 0.099 0.000 0.976 280 Y HN 0.398 nan 8.280 nan 0.000 0.520 281 I N -1.129 119.506 120.570 0.108 0.000 3.291 281 I HA -0.036 4.133 4.170 -0.002 0.000 0.279 281 I C 1.424 177.666 176.117 0.209 0.000 1.294 281 I CA 1.574 62.947 61.300 0.120 0.000 1.428 281 I CB -0.875 37.253 38.000 0.214 0.000 1.070 281 I HN 0.356 nan 8.210 nan 0.000 0.478 282 T N -2.640 111.998 114.554 0.140 0.000 3.107 282 T HA 0.111 4.460 4.350 -0.002 0.000 0.249 282 T C 0.615 175.242 174.700 -0.122 0.000 1.096 282 T CA 0.498 62.605 62.100 0.012 0.000 1.012 282 T CB -0.431 68.485 68.868 0.079 0.000 0.977 282 T HN 0.530 nan 8.240 nan 0.000 0.527 283 D N 1.161 121.473 120.400 -0.147 0.000 2.846 283 D HA -0.155 4.484 4.640 -0.002 0.000 0.231 283 D C -0.493 175.740 176.300 -0.112 0.000 1.102 283 D CA 0.747 54.643 54.000 -0.173 0.000 0.744 283 D CB -2.153 38.548 40.800 -0.164 0.000 1.092 283 D HN 0.544 nan 8.370 nan 0.000 0.437 284 D N -1.682 118.686 120.400 -0.054 0.000 2.772 284 D HA -0.233 4.406 4.640 -0.002 0.000 0.233 284 D C 1.206 177.459 176.300 -0.079 0.000 1.143 284 D CA 1.502 55.496 54.000 -0.010 0.000 0.700 284 D CB -0.957 39.857 40.800 0.023 0.000 1.076 284 D HN 0.551 nan 8.370 nan 0.000 0.430 285 T N -3.043 111.394 114.554 -0.195 0.000 3.035 285 T HA 0.020 4.369 4.350 -0.002 0.000 0.259 285 T C 0.566 175.023 174.700 -0.405 0.000 1.078 285 T CA 0.493 62.370 62.100 -0.371 0.000 1.132 285 T CB 0.178 68.681 68.868 -0.609 0.000 0.900 285 T HN 0.235 nan 8.240 nan 0.000 0.480 286 Y N 2.192 122.501 120.300 0.016 0.000 2.487 286 Y HA 0.551 5.099 4.550 -0.002 0.000 0.337 286 Y C 0.896 176.818 175.900 0.037 0.000 1.076 286 Y CA -1.393 56.721 58.100 0.023 0.000 1.115 286 Y CB 1.303 39.779 38.460 0.027 0.000 1.235 286 Y HN 0.079 nan 8.280 nan 0.000 0.468 287 T N -2.057 112.617 114.554 0.200 0.000 2.882 287 T HA 0.187 4.536 4.350 -0.002 0.000 0.287 287 T C 1.184 175.960 174.700 0.126 0.000 1.014 287 T CA -0.821 61.357 62.100 0.130 0.000 1.049 287 T CB 1.184 70.105 68.868 0.089 0.000 1.001 287 T HN 0.787 nan 8.240 nan 0.000 0.525 288 K N 0.614 121.077 120.400 0.106 0.000 2.089 288 K HA -0.243 4.076 4.320 -0.002 0.000 0.210 288 K C 2.216 178.853 176.600 0.063 0.000 1.048 288 K CA 2.036 58.378 56.287 0.091 0.000 0.926 288 K CB -0.219 32.329 32.500 0.081 0.000 0.714 288 K HN 0.755 nan 8.250 nan 0.000 0.448 289 K N 0.609 121.041 120.400 0.053 0.000 2.097 289 K HA -0.149 4.170 4.320 -0.002 0.000 0.205 289 K C 2.069 178.680 176.600 0.019 0.000 1.050 289 K CA 1.320 57.626 56.287 0.031 0.000 0.938 289 K CB 0.062 32.577 32.500 0.025 0.000 0.718 289 K HN 0.189 nan 8.250 nan 0.000 0.442 290 Q N 0.006 119.827 119.800 0.035 0.000 2.030 290 Q HA -0.152 4.187 4.340 -0.002 0.000 0.204 290 Q C 2.098 178.081 176.000 -0.029 0.000 0.986 290 Q CA 1.861 57.670 55.803 0.010 0.000 0.843 290 Q CB -0.061 28.707 28.738 0.049 0.000 0.904 290 Q HN 0.156 nan 8.270 nan 0.000 0.420 291 V N 0.713 120.624 119.914 -0.004 0.000 2.332 291 V HA -0.253 3.866 4.120 -0.002 0.000 0.248 291 V C 2.114 178.181 176.094 -0.045 0.000 1.055 291 V CA 1.273 63.553 62.300 -0.034 0.000 1.038 291 V CB -0.374 31.471 31.823 0.036 0.000 0.651 291 V HN 0.311 nan 8.190 nan 0.000 0.450 292 L N -0.361 120.854 121.223 -0.013 0.000 2.056 292 L HA -0.065 4.274 4.340 -0.002 0.000 0.207 292 L C 2.574 179.442 176.870 -0.003 0.000 1.078 292 L CA 1.743 56.579 54.840 -0.007 0.000 0.749 292 L CB -1.098 40.970 42.059 0.015 0.000 0.901 292 L HN 0.245 nan 8.230 nan 0.000 0.433 293 R N -1.285 119.200 120.500 -0.024 0.000 2.115 293 R HA -0.126 4.213 4.340 -0.002 0.000 0.230 293 R C 2.065 178.348 176.300 -0.028 0.000 1.111 293 R CA 1.191 57.263 56.100 -0.047 0.000 0.976 293 R CB -0.719 29.540 30.300 -0.068 0.000 0.870 293 R HN 0.322 nan 8.270 nan 0.000 0.445 294 M N 1.166 120.729 119.600 -0.060 0.000 2.288 294 M HA -0.061 4.418 4.480 -0.002 0.000 0.266 294 M C 1.987 178.227 176.300 -0.102 0.000 1.072 294 M CA 1.493 56.737 55.300 -0.094 0.000 1.132 294 M CB -0.128 32.369 32.600 -0.172 0.000 1.386 294 M HN 0.090 nan 8.290 nan 0.000 0.432 295 E N -0.967 119.179 120.200 -0.091 0.000 2.049 295 E HA -0.335 4.014 4.350 -0.002 0.000 0.198 295 E C 1.967 178.518 176.600 -0.082 0.000 1.007 295 E CA 2.018 58.350 56.400 -0.113 0.000 0.809 295 E CB -0.393 29.247 29.700 -0.100 0.000 0.749 295 E HN 0.778 nan 8.360 nan 0.000 0.450 296 H N -0.365 118.635 119.070 -0.116 0.000 2.319 296 H HA -0.176 4.378 4.556 -0.002 0.000 0.297 296 H C 2.134 177.402 175.328 -0.101 0.000 1.097 296 H CA 1.920 57.911 56.048 -0.095 0.000 1.285 296 H CB -0.050 29.688 29.762 -0.040 0.000 1.368 296 H HN 0.218 nan 8.280 nan 0.000 0.495 297 L N -0.186 121.117 121.223 0.133 0.000 2.156 297 L HA -0.059 4.280 4.340 -0.002 0.000 0.208 297 L C 2.132 179.055 176.870 0.089 0.000 1.095 297 L CA 0.933 55.844 54.840 0.118 0.000 0.770 297 L CB -0.364 41.770 42.059 0.124 0.000 0.914 297 L HN 0.207 nan 8.230 nan 0.000 0.439 298 V N -0.267 119.641 119.914 -0.011 0.000 2.343 298 V HA -0.297 3.822 4.120 -0.002 0.000 0.247 298 V C 2.520 178.502 176.094 -0.187 0.000 1.051 298 V CA 2.019 64.289 62.300 -0.050 0.000 1.036 298 V CB -0.593 31.094 31.823 -0.227 0.000 0.654 298 V HN 0.423 nan 8.190 nan 0.000 0.451 299 L N -0.125 120.883 121.223 -0.358 0.000 2.083 299 L HA -0.177 4.162 4.340 -0.002 0.000 0.209 299 L C 2.591 179.156 176.870 -0.508 0.000 1.083 299 L CA 1.710 56.141 54.840 -0.681 0.000 0.752 299 L CB -0.636 40.705 42.059 -1.198 0.000 0.899 299 L HN 0.303 nan 8.230 nan 0.000 0.433 300 K N 0.240 120.494 120.400 -0.244 0.000 2.057 300 K HA -0.134 4.185 4.320 -0.002 0.000 0.206 300 K C 1.963 178.550 176.600 -0.022 0.000 1.050 300 K CA 1.330 57.591 56.287 -0.044 0.000 0.935 300 K CB 0.087 32.608 32.500 0.035 0.000 0.715 300 K HN 0.128 nan 8.250 nan 0.000 0.439 301 V N 1.582 121.477 119.914 -0.033 0.000 2.591 301 V HA -0.135 3.984 4.120 -0.002 0.000 0.249 301 V C 2.014 178.075 176.094 -0.055 0.000 1.053 301 V CA 1.080 63.350 62.300 -0.049 0.000 1.068 301 V CB -0.118 31.662 31.823 -0.072 0.000 0.689 301 V HN 0.302 nan 8.190 nan 0.000 0.462 302 L N 0.649 121.825 121.223 -0.078 0.000 2.599 302 L HA 0.062 4.401 4.340 -0.002 0.000 0.230 302 L C 1.393 178.226 176.870 -0.062 0.000 1.141 302 L CA 0.882 55.663 54.840 -0.099 0.000 0.877 302 L CB -0.964 40.974 42.059 -0.201 0.000 1.009 302 L HN 0.668 nan 8.230 nan 0.000 0.447 303 T N -3.360 111.188 114.554 -0.010 0.000 3.946 303 T HA -0.328 4.021 4.350 -0.002 0.000 0.356 303 T C 0.366 175.211 174.700 0.241 0.000 0.758 303 T CA 0.616 62.796 62.100 0.134 0.000 1.911 303 T CB -2.830 66.086 68.868 0.079 0.000 1.835 303 T HN 0.373 nan 8.240 nan 0.000 0.807 304 F N -1.435 118.455 119.950 -0.100 0.000 3.084 304 F HA -0.153 4.373 4.527 -0.002 0.000 0.286 304 F C 0.509 176.248 175.800 -0.102 0.000 0.855 304 F CA 1.106 59.042 58.000 -0.107 0.000 1.091 304 F CB -1.377 37.580 39.000 -0.072 0.000 1.177 304 F HN 0.476 nan 8.300 nan 0.000 0.542 305 D N 1.612 122.006 120.400 -0.010 0.000 2.500 305 D HA 0.386 5.025 4.640 -0.002 0.000 0.219 305 D C 0.943 177.168 176.300 -0.126 0.000 1.137 305 D CA -0.061 53.923 54.000 -0.027 0.000 0.946 305 D CB 0.418 41.213 40.800 -0.008 0.000 1.022 305 D HN 0.303 nan 8.370 nan 0.000 0.518 306 L N 0.356 121.465 121.223 -0.189 0.000 2.693 306 L HA 0.287 4.626 4.340 -0.002 0.000 0.235 306 L C 1.170 177.761 176.870 -0.464 0.000 1.127 306 L CA -0.066 54.552 54.840 -0.371 0.000 0.914 306 L CB 0.463 42.181 42.059 -0.567 0.000 1.193 306 L HN 0.166 nan 8.230 nan 0.000 0.502 307 A N 1.160 123.833 122.820 -0.245 0.000 3.260 307 A HA 0.649 4.968 4.320 -0.002 0.000 0.268 307 A C 0.731 178.285 177.584 -0.051 0.000 1.491 307 A CA -0.311 51.651 52.037 -0.124 0.000 1.181 307 A CB -0.432 18.677 19.000 0.181 0.000 1.137 307 A HN 0.194 nan 8.150 nan 0.000 0.642 308 A N 1.613 124.392 122.820 -0.069 0.000 2.401 308 A HA 0.601 4.920 4.320 -0.002 0.000 0.259 308 A C -2.557 174.992 177.584 -0.057 0.000 1.103 308 A CA -1.240 50.775 52.037 -0.038 0.000 0.789 308 A CB -0.185 18.812 19.000 -0.006 0.000 1.035 308 A HN 0.412 nan 8.150 nan 0.000 0.491 309 P HA 0.258 nan 4.420 nan 0.000 0.271 309 P C 0.035 177.325 177.300 -0.016 0.000 1.220 309 P CA 0.171 63.223 63.100 -0.080 0.000 0.768 309 P CB 0.963 32.634 31.700 -0.048 0.000 0.848 310 T N -1.437 113.072 114.554 -0.075 0.000 2.949 310 T HA 0.271 4.620 4.350 -0.002 0.000 0.287 310 T C 1.181 175.850 174.700 -0.052 0.000 1.034 310 T CA -0.769 61.291 62.100 -0.067 0.000 1.018 310 T CB 0.532 69.292 68.868 -0.180 0.000 1.135 310 T HN -0.032 nan 8.240 nan 0.000 0.532 311 V N 1.510 121.372 119.914 -0.087 0.000 2.324 311 V HA -0.216 3.903 4.120 -0.002 0.000 0.250 311 V C 2.776 178.703 176.094 -0.279 0.000 1.060 311 V CA 2.563 64.798 62.300 -0.108 0.000 1.042 311 V CB -1.336 30.452 31.823 -0.059 0.000 0.650 311 V HN 1.005 nan 8.190 nan 0.000 0.450 312 N N -0.572 117.783 118.700 -0.575 0.000 2.166 312 N HA -0.204 4.535 4.740 -0.002 0.000 0.186 312 N C 1.912 177.208 175.510 -0.355 0.000 1.019 312 N CA 1.553 54.310 53.050 -0.489 0.000 0.856 312 N CB -0.076 38.050 38.487 -0.603 0.000 0.993 312 N HN 0.573 nan 8.380 nan 0.000 0.426 313 Q N -1.083 118.517 119.800 -0.333 0.000 1.990 313 Q HA -0.063 4.276 4.340 -0.002 0.000 0.200 313 Q C 1.627 177.363 176.000 -0.440 0.000 0.980 313 Q CA 1.485 57.076 55.803 -0.353 0.000 0.832 313 Q CB -0.164 28.346 28.738 -0.381 0.000 0.897 313 Q HN 0.361 nan 8.270 nan 0.000 0.427 314 F N 0.745 120.471 119.950 -0.374 0.000 2.091 314 F HA -0.273 4.253 4.527 -0.001 0.000 0.299 314 F C 2.066 177.315 175.800 -0.918 0.000 1.103 314 F CA 1.211 58.853 58.000 -0.598 0.000 1.228 314 F CB -0.472 38.220 39.000 -0.513 0.000 0.984 314 F HN 0.076 nan 8.300 nan 0.000 0.477 315 L N -1.016 119.872 121.223 -0.559 0.000 2.012 315 L HA -0.278 4.061 4.340 -0.002 0.000 0.210 315 L C 2.463 178.703 176.870 -1.050 0.000 1.073 315 L CA 1.840 56.234 54.840 -0.743 0.000 0.748 315 L CB -1.177 40.499 42.059 -0.637 0.000 0.891 315 L HN 0.129 nan 8.230 nan 0.000 0.431 316 T N -0.914 113.164 114.554 -0.793 0.000 2.653 316 T HA -0.253 4.096 4.350 -0.002 0.000 0.268 316 T C 1.907 176.436 174.700 -0.285 0.000 1.035 316 T CA 1.462 63.256 62.100 -0.510 0.000 1.154 316 T CB -0.149 68.551 68.868 -0.279 0.000 0.862 316 T HN 0.355 nan 8.240 nan 0.000 0.441 317 Q N -0.184 119.450 119.800 -0.277 0.000 2.061 317 Q HA -0.124 4.215 4.340 -0.002 0.000 0.204 317 Q C 2.219 178.246 176.000 0.045 0.000 0.984 317 Q CA 1.433 57.157 55.803 -0.131 0.000 0.846 317 Q CB -0.540 28.143 28.738 -0.093 0.000 0.902 317 Q HN 0.597 nan 8.270 nan 0.000 0.421 318 Y N -0.048 120.137 120.300 -0.190 0.000 2.165 318 Y HA -0.178 4.372 4.550 -0.001 0.000 0.286 318 Y C 2.245 178.035 175.900 -0.184 0.000 1.155 318 Y CA 0.216 58.140 58.100 -0.294 0.000 1.164 318 Y CB -0.929 37.205 38.460 -0.544 0.000 0.978 318 Y HN 0.058 nan 8.280 nan 0.000 0.513 319 F N -0.202 119.676 119.950 -0.120 0.000 2.250 319 F HA -0.205 4.321 4.527 -0.002 0.000 0.301 319 F C 2.220 178.051 175.800 0.052 0.000 1.077 319 F CA 0.424 58.412 58.000 -0.020 0.000 1.348 319 F CB -1.516 37.509 39.000 0.042 0.000 1.040 319 F HN 0.064 nan 8.300 nan 0.000 0.509 320 L N -0.985 120.372 121.223 0.224 0.000 2.450 320 L HA -0.244 4.095 4.340 -0.002 0.000 0.225 320 L C 1.718 178.590 176.870 0.004 0.000 1.145 320 L CA 1.274 56.169 54.840 0.091 0.000 0.801 320 L CB -0.650 41.411 42.059 0.003 0.000 0.924 320 L HN 0.315 nan 8.230 nan 0.000 0.447 321 H N -1.872 117.242 119.070 0.073 0.000 2.672 321 H HA 0.180 4.735 4.556 -0.002 0.000 0.277 321 H C 0.489 175.891 175.328 0.123 0.000 1.074 321 H CA -0.271 55.805 56.048 0.047 0.000 1.173 321 H CB 0.823 30.561 29.762 -0.040 0.000 1.558 321 H HN 0.214 nan 8.280 nan 0.000 0.539 322 Q N 2.295 122.265 119.800 0.283 0.000 2.297 322 Q HA -0.029 4.310 4.340 -0.002 0.000 0.267 322 Q C 1.347 177.419 176.000 0.121 0.000 1.006 322 Q CA 0.167 56.126 55.803 0.260 0.000 0.896 322 Q CB 1.379 30.262 28.738 0.242 0.000 1.186 322 Q HN 0.595 nan 8.270 nan 0.000 0.392 323 Q N 3.409 123.261 119.800 0.086 0.000 2.123 323 Q HA 0.132 4.471 4.340 -0.002 0.000 0.196 323 Q C -1.140 174.875 176.000 0.024 0.000 0.958 323 Q CA 0.480 56.309 55.803 0.045 0.000 0.841 323 Q CB -1.022 27.736 28.738 0.033 0.000 0.915 323 Q HN 0.404 nan 8.270 nan 0.000 0.455 324 P HA 0.510 nan 4.420 nan 0.000 0.296 324 P C -1.242 176.066 177.300 0.012 0.000 1.301 324 P CA -0.468 62.638 63.100 0.010 0.000 0.862 324 P CB 1.604 33.303 31.700 -0.001 0.000 1.046 325 A N 2.679 125.506 122.820 0.010 0.000 2.425 325 A HA 0.331 4.650 4.320 -0.002 0.000 0.242 325 A C 0.289 177.852 177.584 -0.034 0.000 1.077 325 A CA -0.134 51.901 52.037 -0.004 0.000 0.781 325 A CB -0.186 18.815 19.000 0.001 0.000 1.020 325 A HN 0.752 nan 8.150 nan 0.000 0.494 326 N N 0.530 119.189 118.700 -0.069 0.000 2.616 326 N HA 0.079 4.818 4.740 -0.002 0.000 0.281 326 N C -0.006 175.422 175.510 -0.137 0.000 1.145 326 N CA 0.052 53.047 53.050 -0.092 0.000 0.919 326 N CB 1.383 39.824 38.487 -0.076 0.000 1.509 326 N HN 0.787 nan 8.380 nan 0.000 0.537 327 C N 2.664 121.868 119.300 -0.161 0.000 2.626 327 C HA 0.302 4.762 4.460 -0.002 0.000 0.266 327 C C 1.955 176.819 174.990 -0.209 0.000 1.317 327 C CA -0.199 58.723 59.018 -0.161 0.000 1.716 327 C CB -0.784 26.899 27.740 -0.095 0.000 1.819 327 C HN 0.631 nan 8.230 nan 0.000 0.578 328 K N 1.219 121.475 120.400 -0.239 0.000 2.103 328 K HA -0.010 4.309 4.320 -0.002 0.000 0.204 328 K C 2.091 178.685 176.600 -0.009 0.000 1.052 328 K CA 1.275 57.500 56.287 -0.103 0.000 0.945 328 K CB -0.065 32.377 32.500 -0.097 0.000 0.722 328 K HN 0.454 nan 8.250 nan 0.000 0.443 329 V N 1.796 121.678 119.914 -0.054 0.000 2.295 329 V HA -0.255 3.864 4.120 -0.002 0.000 0.246 329 V C 1.999 178.085 176.094 -0.013 0.000 1.049 329 V CA 1.768 64.050 62.300 -0.031 0.000 1.024 329 V CB -0.380 31.404 31.823 -0.066 0.000 0.648 329 V HN 0.346 nan 8.190 nan 0.000 0.447 330 E N 0.286 120.365 120.200 -0.202 0.000 2.023 330 E HA -0.217 4.132 4.350 -0.002 0.000 0.196 330 E C 2.406 179.131 176.600 0.207 0.000 1.003 330 E CA 1.841 58.014 56.400 -0.378 0.000 0.809 330 E CB -0.295 29.091 29.700 -0.523 0.000 0.755 330 E HN 0.546 nan 8.360 nan 0.000 0.449 331 S N 0.996 116.847 115.700 0.251 0.000 2.383 331 S HA -0.173 4.296 4.470 -0.002 0.000 0.229 331 S C 1.921 176.686 174.600 0.276 0.000 1.030 331 S CA 0.941 59.372 58.200 0.386 0.000 1.002 331 S CB -0.195 63.320 63.200 0.524 0.000 0.829 331 S HN 0.154 nan 8.310 nan 0.000 0.467 332 L N 1.626 122.964 121.223 0.192 0.000 2.131 332 L HA 0.237 4.576 4.340 -0.002 0.000 0.206 332 L C 2.293 179.225 176.870 0.103 0.000 1.087 332 L CA 1.519 56.433 54.840 0.125 0.000 0.767 332 L CB -1.091 41.020 42.059 0.087 0.000 0.917 332 L HN 0.198 nan 8.230 nan 0.000 0.441 333 A N -0.278 122.654 122.820 0.188 0.000 1.883 333 A HA -0.224 4.095 4.320 -0.002 0.000 0.217 333 A C 2.218 179.895 177.584 0.155 0.000 1.186 333 A CA 2.180 54.354 52.037 0.229 0.000 0.624 333 A CB -0.590 18.714 19.000 0.508 0.000 0.822 333 A HN 0.474 nan 8.150 nan 0.000 0.444 334 M N -1.572 118.169 119.600 0.236 0.000 2.108 334 M HA -0.184 4.295 4.480 -0.002 0.000 0.257 334 M C 2.140 178.371 176.300 -0.114 0.000 1.071 334 M CA 1.624 57.009 55.300 0.140 0.000 1.093 334 M CB -1.396 31.376 32.600 0.285 0.000 1.345 334 M HN 0.584 nan 8.290 nan 0.000 0.403 335 F N 1.273 120.892 119.950 -0.551 0.000 2.102 335 F HA -0.150 4.376 4.527 -0.002 0.000 0.298 335 F C 2.048 177.542 175.800 -0.511 0.000 1.105 335 F CA 1.411 58.818 58.000 -0.988 0.000 1.239 335 F CB -0.582 37.830 39.000 -0.980 0.000 0.991 335 F HN 0.012 nan 8.300 nan 0.000 0.474 336 L N -0.184 120.724 121.223 -0.526 0.000 2.093 336 L HA -0.090 4.249 4.340 -0.002 0.000 0.208 336 L C 2.759 179.384 176.870 -0.409 0.000 1.085 336 L CA 1.226 55.731 54.840 -0.559 0.000 0.755 336 L CB -1.533 40.310 42.059 -0.360 0.000 0.904 336 L HN 0.346 nan 8.230 nan 0.000 0.435 337 G N -0.369 108.290 108.800 -0.234 0.000 2.394 337 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.214 337 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.214 337 G C 1.386 176.211 174.900 -0.125 0.000 1.176 337 G CA 0.281 45.308 45.100 -0.121 0.000 0.786 337 G HN 0.380 nan 8.290 nan 0.000 0.533 338 E N 0.253 120.367 120.200 -0.143 0.000 2.130 338 E HA -0.090 4.259 4.350 -0.002 0.000 0.196 338 E C 2.472 178.886 176.600 -0.311 0.000 0.998 338 E CA 0.492 56.755 56.400 -0.227 0.000 0.806 338 E CB -0.233 29.389 29.700 -0.130 0.000 0.738 338 E HN 0.357 nan 8.360 nan 0.000 0.459 339 L N 1.143 122.097 121.223 -0.448 0.000 2.191 339 L HA -0.155 4.184 4.340 -0.002 0.000 0.212 339 L C 2.593 179.214 176.870 -0.416 0.000 1.103 339 L CA 1.275 55.840 54.840 -0.459 0.000 0.769 339 L CB -0.458 41.237 42.059 -0.606 0.000 0.908 339 L HN 0.221 nan 8.230 nan 0.000 0.438 340 S N -0.727 114.667 115.700 -0.509 0.000 2.489 340 S HA -0.056 4.413 4.470 -0.002 0.000 0.228 340 S C 1.825 176.269 174.600 -0.262 0.000 0.995 340 S CA 0.334 58.112 58.200 -0.704 0.000 0.934 340 S CB -0.346 62.385 63.200 -0.782 0.000 0.771 340 S HN 0.379 nan 8.310 nan 0.000 0.522 341 L N 0.659 121.762 121.223 -0.200 0.000 2.201 341 L HA 0.010 4.349 4.340 -0.002 0.000 0.212 341 L C 2.274 179.118 176.870 -0.044 0.000 1.105 341 L CA 0.811 55.582 54.840 -0.115 0.000 0.775 341 L CB -0.460 41.475 42.059 -0.208 0.000 0.913 341 L HN 0.339 nan 8.230 nan 0.000 0.440 342 I N -0.839 119.694 120.570 -0.062 0.000 2.500 342 I HA -0.076 4.093 4.170 -0.002 0.000 0.252 342 I C 0.210 176.376 176.117 0.082 0.000 1.142 342 I CA 1.012 62.302 61.300 -0.016 0.000 1.451 342 I CB -0.414 37.518 38.000 -0.114 0.000 1.093 342 I HN 0.158 nan 8.210 nan 0.000 0.430 343 D N 1.306 121.797 120.400 0.151 0.000 2.460 343 D HA 0.377 5.016 4.640 -0.002 0.000 0.232 343 D C 1.054 177.488 176.300 0.224 0.000 1.079 343 D CA -0.014 54.122 54.000 0.226 0.000 0.864 343 D CB 2.058 43.055 40.800 0.330 0.000 1.048 343 D HN -0.020 nan 8.370 nan 0.000 0.523 344 A N 2.739 125.627 122.820 0.114 0.000 1.851 344 A HA -0.163 4.156 4.320 -0.002 0.000 0.216 344 A C 0.999 178.583 177.584 -0.001 0.000 1.195 344 A CA 1.219 53.292 52.037 0.060 0.000 0.622 344 A CB -0.224 18.762 19.000 -0.022 0.000 0.831 344 A HN 0.496 nan 8.150 nan 0.000 0.444 345 D N -0.807 119.562 120.400 -0.052 0.000 2.313 345 D HA 0.326 4.965 4.640 -0.002 0.000 0.239 345 D C -1.554 174.678 176.300 -0.114 0.000 1.142 345 D CA -1.955 51.982 54.000 -0.104 0.000 0.847 345 D CB 1.190 41.928 40.800 -0.102 0.000 1.082 345 D HN 0.105 nan 8.370 nan 0.000 0.480 346 P HA -0.032 nan 4.420 nan 0.000 0.239 346 P C 0.676 177.796 177.300 -0.300 0.000 1.188 346 P CA 0.322 63.224 63.100 -0.331 0.000 0.794 346 P CB 0.121 31.556 31.700 -0.441 0.000 0.937 347 Y N -0.243 120.085 120.300 0.046 0.000 2.509 347 Y HA -0.038 4.511 4.550 -0.001 0.000 0.293 347 Y C 2.145 178.073 175.900 0.047 0.000 1.133 347 Y CA 0.362 58.535 58.100 0.123 0.000 1.283 347 Y CB -0.985 37.547 38.460 0.120 0.000 1.001 347 Y HN -0.162 nan 8.280 nan 0.000 0.555 348 L N 0.514 121.782 121.223 0.075 0.000 2.353 348 L HA -0.188 4.151 4.340 -0.002 0.000 0.220 348 L C 1.816 178.645 176.870 -0.070 0.000 1.133 348 L CA 1.458 56.319 54.840 0.035 0.000 0.798 348 L CB -0.758 41.318 42.059 0.029 0.000 0.922 348 L HN 0.236 nan 8.230 nan 0.000 0.445 349 K N -1.661 118.581 120.400 -0.263 0.000 2.366 349 K HA -0.048 4.271 4.320 -0.002 0.000 0.198 349 K C -0.269 176.078 176.600 -0.421 0.000 1.044 349 K CA 0.415 56.452 56.287 -0.417 0.000 0.973 349 K CB -0.090 32.006 32.500 -0.674 0.000 0.767 349 K HN 0.137 nan 8.250 nan 0.000 0.475 350 Y N 1.330 121.632 120.300 0.004 0.000 2.342 350 Y HA 0.283 4.832 4.550 -0.002 0.000 0.334 350 Y C 0.631 176.529 175.900 -0.004 0.000 1.067 350 Y CA -1.288 56.805 58.100 -0.012 0.000 1.128 350 Y CB 0.671 39.135 38.460 0.006 0.000 1.200 350 Y HN -0.196 nan 8.280 nan 0.000 0.464 351 L N 4.940 126.234 121.223 0.118 0.000 2.483 351 L HA 0.035 4.374 4.340 -0.002 0.000 0.275 351 L C -1.311 175.578 176.870 0.032 0.000 1.220 351 L CA -1.301 53.570 54.840 0.052 0.000 0.833 351 L CB 0.373 42.434 42.059 0.004 0.000 1.102 351 L HN 0.485 nan 8.230 nan 0.000 0.490 352 P HA -0.149 nan 4.420 nan 0.000 0.218 352 P C 1.476 178.690 177.300 -0.144 0.000 1.149 352 P CA 1.253 64.368 63.100 0.024 0.000 0.817 352 P CB 0.080 31.867 31.700 0.146 0.000 0.785 353 S N -1.667 113.750 115.700 -0.472 0.000 2.447 353 S HA -0.064 4.405 4.470 -0.002 0.000 0.233 353 S C 1.886 176.422 174.600 -0.106 0.000 1.006 353 S CA 0.979 58.716 58.200 -0.772 0.000 0.957 353 S CB -1.434 61.099 63.200 -1.112 0.000 0.773 353 S HN -0.020 nan 8.310 nan 0.000 0.507 354 V N 1.571 121.404 119.914 -0.135 0.000 2.575 354 V HA 0.152 4.271 4.120 -0.002 0.000 0.242 354 V C 2.284 178.264 176.094 -0.191 0.000 1.045 354 V CA 0.787 62.943 62.300 -0.239 0.000 1.065 354 V CB -0.484 31.158 31.823 -0.300 0.000 0.717 354 V HN 0.450 nan 8.190 nan 0.000 0.467 355 I N 0.857 121.364 120.570 -0.104 0.000 2.381 355 I HA -0.315 3.854 4.170 -0.002 0.000 0.255 355 I C 2.396 178.480 176.117 -0.056 0.000 1.140 355 I CA 1.782 63.033 61.300 -0.083 0.000 1.404 355 I CB -0.379 37.617 38.000 -0.006 0.000 1.075 355 I HN 0.354 nan 8.210 nan 0.000 0.433 356 A N 0.288 123.113 122.820 0.009 0.000 1.956 356 A HA 0.166 4.485 4.320 -0.002 0.000 0.212 356 A C 2.394 180.172 177.584 0.324 0.000 1.188 356 A CA 0.872 52.980 52.037 0.120 0.000 0.675 356 A CB -0.962 18.062 19.000 0.039 0.000 0.845 356 A HN 0.386 nan 8.150 nan 0.000 0.455 357 G N 0.393 109.340 108.800 0.244 0.000 2.491 357 G HA2 -0.115 3.844 3.960 -0.002 0.000 0.218 357 G HA3 -0.115 3.844 3.960 -0.002 0.000 0.218 357 G C 1.780 176.481 174.900 -0.332 0.000 1.180 357 G CA 1.805 46.724 45.100 -0.303 0.000 0.774 357 G HN 0.784 nan 8.290 nan 0.000 0.562 358 A N 1.149 123.822 122.820 -0.244 0.000 1.883 358 A HA 0.154 4.473 4.320 -0.002 0.000 0.217 358 A C 2.856 180.446 177.584 0.011 0.000 1.186 358 A CA 2.773 54.720 52.037 -0.149 0.000 0.624 358 A CB -0.952 17.937 19.000 -0.185 0.000 0.822 358 A HN 0.965 nan 8.150 nan 0.000 0.444 359 A N -1.611 121.239 122.820 0.051 0.000 1.898 359 A HA 0.025 4.344 4.320 -0.002 0.000 0.216 359 A C 2.041 179.765 177.584 0.234 0.000 1.181 359 A CA 1.611 53.697 52.037 0.082 0.000 0.620 359 A CB -0.661 18.374 19.000 0.059 0.000 0.819 359 A HN 0.617 nan 8.150 nan 0.000 0.442 360 F N 0.441 120.519 119.950 0.214 0.000 2.102 360 F HA -0.141 4.385 4.527 -0.002 0.000 0.298 360 F C 2.210 178.204 175.800 0.323 0.000 1.105 360 F CA 2.017 60.239 58.000 0.370 0.000 1.239 360 F CB -0.882 38.479 39.000 0.602 0.000 0.991 360 F HN 0.528 nan 8.300 nan 0.000 0.474 361 H N -0.219 118.956 119.070 0.175 0.000 2.293 361 H HA -0.155 4.400 4.556 -0.002 0.000 0.300 361 H C 2.174 177.517 175.328 0.026 0.000 1.082 361 H CA 2.319 58.396 56.048 0.049 0.000 1.308 361 H CB -0.833 28.929 29.762 0.001 0.000 1.375 361 H HN 0.244 nan 8.280 nan 0.000 0.495 362 L N 0.717 121.883 121.223 -0.094 0.000 2.021 362 L HA -0.197 4.142 4.340 -0.002 0.000 0.215 362 L C 2.479 179.335 176.870 -0.023 0.000 1.074 362 L CA 2.351 57.140 54.840 -0.084 0.000 0.760 362 L CB -1.513 40.559 42.059 0.021 0.000 0.889 362 L HN 0.491 nan 8.230 nan 0.000 0.433 363 A N -1.381 121.434 122.820 -0.010 0.000 1.898 363 A HA -0.132 4.187 4.320 -0.002 0.000 0.216 363 A C 2.173 179.733 177.584 -0.039 0.000 1.181 363 A CA 1.537 53.579 52.037 0.008 0.000 0.620 363 A CB -0.837 18.212 19.000 0.082 0.000 0.819 363 A HN 0.430 nan 8.150 nan 0.000 0.442 364 L N -1.381 119.758 121.223 -0.139 0.000 1.943 364 L HA -0.182 4.157 4.340 -0.002 0.000 0.215 364 L C 2.236 179.043 176.870 -0.105 0.000 1.074 364 L CA 2.470 57.196 54.840 -0.190 0.000 0.759 364 L CB -1.346 40.511 42.059 -0.337 0.000 0.888 364 L HN 0.533 nan 8.230 nan 0.000 0.433 365 Y N 0.411 120.536 120.300 -0.291 0.000 2.038 365 Y HA -0.429 4.120 4.550 -0.002 0.000 0.266 365 Y C 2.600 178.431 175.900 -0.115 0.000 1.220 365 Y CA 2.837 60.792 58.100 -0.241 0.000 1.107 365 Y CB -1.084 37.130 38.460 -0.410 0.000 0.932 365 Y HN 0.317 nan 8.280 nan 0.000 0.500 366 T N -0.623 113.908 114.554 -0.039 0.000 2.788 366 T HA -0.158 4.191 4.350 -0.002 0.000 0.268 366 T C 1.966 176.619 174.700 -0.079 0.000 1.044 366 T CA 1.716 63.793 62.100 -0.038 0.000 1.139 366 T CB -0.593 68.372 68.868 0.163 0.000 0.867 366 T HN 0.258 nan 8.240 nan 0.000 0.454 367 V N 1.308 121.181 119.914 -0.067 0.000 2.500 367 V HA 0.004 4.123 4.120 -0.002 0.000 0.243 367 V C 2.598 178.640 176.094 -0.087 0.000 1.039 367 V CA 1.748 64.014 62.300 -0.057 0.000 1.053 367 V CB -0.547 31.252 31.823 -0.040 0.000 0.695 367 V HN 0.684 nan 8.190 nan 0.000 0.463 368 T N -4.301 110.187 114.554 -0.110 0.000 2.975 368 T HA 0.394 4.743 4.350 -0.002 0.000 0.261 368 T C 1.574 176.199 174.700 -0.126 0.000 0.984 368 T CA 1.063 63.105 62.100 -0.097 0.000 0.911 368 T CB 1.045 69.871 68.868 -0.071 0.000 1.127 368 T HN 0.911 nan 8.240 nan 0.000 0.514 369 G N 1.798 110.472 108.800 -0.210 0.000 2.205 369 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.261 369 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.261 369 G C 0.140 175.011 174.900 -0.047 0.000 0.980 369 G CA 0.455 45.396 45.100 -0.265 0.000 0.632 369 G HN 0.779 nan 8.290 nan 0.000 0.533 370 Q N 0.190 119.983 119.800 -0.012 0.000 2.697 370 Q HA 0.588 4.927 4.340 -0.002 0.000 0.196 370 Q C 0.486 176.563 176.000 0.128 0.000 1.121 370 Q CA 0.559 56.395 55.803 0.055 0.000 1.151 370 Q CB 0.693 29.439 28.738 0.015 0.000 1.250 370 Q HN 0.627 nan 8.270 nan 0.000 0.658 371 S N -1.109 114.686 115.700 0.159 0.000 2.618 371 S HA 0.234 4.703 4.470 -0.002 0.000 0.277 371 S C -1.717 173.078 174.600 0.325 0.000 1.138 371 S CA -0.938 57.460 58.200 0.331 0.000 0.844 371 S CB 0.950 64.348 63.200 0.330 0.000 1.127 371 S HN 0.701 nan 8.310 nan 0.000 0.474 372 W N 4.870 126.330 121.300 0.267 0.000 2.613 372 W HA 0.214 4.873 4.660 -0.002 0.000 0.342 372 W C -2.572 173.979 176.519 0.053 0.000 1.416 372 W CA -0.882 56.527 57.345 0.107 0.000 1.335 372 W CB 0.219 29.670 29.460 -0.015 0.000 1.396 372 W HN 0.511 nan 8.180 nan 0.000 0.572 373 P HA 0.110 nan 4.420 nan 0.000 0.281 373 P C 0.167 177.263 177.300 -0.341 0.000 1.249 373 P CA 0.099 63.072 63.100 -0.213 0.000 0.810 373 P CB 1.115 32.743 31.700 -0.119 0.000 1.008 374 E N 0.598 120.693 120.200 -0.176 0.000 2.110 374 E HA -0.140 4.209 4.350 -0.002 0.000 0.193 374 E C 1.953 178.445 176.600 -0.181 0.000 0.988 374 E CA 1.543 57.852 56.400 -0.150 0.000 0.804 374 E CB -0.622 29.038 29.700 -0.067 0.000 0.745 374 E HN 0.345 nan 8.360 nan 0.000 0.458 375 S N 0.086 115.698 115.700 -0.146 0.000 2.390 375 S HA -0.229 4.240 4.470 -0.002 0.000 0.234 375 S C 1.783 176.199 174.600 -0.307 0.000 1.063 375 S CA 1.392 59.534 58.200 -0.098 0.000 1.108 375 S CB -0.314 62.950 63.200 0.106 0.000 0.975 375 S HN 0.249 nan 8.310 nan 0.000 0.442 376 L N 0.077 120.954 121.223 -0.577 0.000 2.375 376 L HA 0.207 4.546 4.340 -0.002 0.000 0.215 376 L C 1.982 178.500 176.870 -0.587 0.000 1.108 376 L CA 0.265 54.592 54.840 -0.855 0.000 0.830 376 L CB -0.257 40.933 42.059 -1.448 0.000 0.959 376 L HN 0.260 nan 8.230 nan 0.000 0.457 377 I N -0.363 119.932 120.570 -0.458 0.000 2.286 377 I HA -0.260 3.909 4.170 -0.002 0.000 0.248 377 I C 2.584 178.654 176.117 -0.077 0.000 1.115 377 I CA 1.364 62.596 61.300 -0.113 0.000 1.392 377 I CB -0.089 37.873 38.000 -0.063 0.000 1.065 377 I HN 0.212 nan 8.210 nan 0.000 0.418 378 R N -0.060 120.363 120.500 -0.127 0.000 2.189 378 R HA -0.026 4.313 4.340 -0.002 0.000 0.203 378 R C 2.199 178.446 176.300 -0.088 0.000 1.012 378 R CA 0.345 56.401 56.100 -0.074 0.000 1.015 378 R CB 0.097 30.367 30.300 -0.051 0.000 0.938 378 R HN 0.184 nan 8.270 nan 0.000 0.472 379 K N 0.399 120.699 120.400 -0.167 0.000 2.031 379 K HA -0.092 4.227 4.320 -0.002 0.000 0.205 379 K C 1.839 178.349 176.600 -0.150 0.000 1.049 379 K CA 1.930 58.107 56.287 -0.184 0.000 0.939 379 K CB 0.119 32.404 32.500 -0.358 0.000 0.717 379 K HN 0.164 nan 8.250 nan 0.000 0.438 380 T N -3.886 110.540 114.554 -0.212 0.000 3.044 380 T HA 0.173 4.522 4.350 -0.002 0.000 0.255 380 T C 1.424 175.901 174.700 -0.372 0.000 1.073 380 T CA 0.613 62.551 62.100 -0.269 0.000 1.125 380 T CB 0.262 68.914 68.868 -0.359 0.000 0.908 380 T HN 0.376 nan 8.240 nan 0.000 0.480 381 G N 0.826 109.531 108.800 -0.158 0.000 2.162 381 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.260 381 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.260 381 G C -0.290 174.670 174.900 0.099 0.000 0.976 381 G CA 0.163 45.238 45.100 -0.041 0.000 0.655 381 G HN 0.601 nan 8.290 nan 0.000 0.533 382 Y N 2.111 122.502 120.300 0.151 0.000 2.350 382 Y HA 0.535 5.084 4.550 -0.002 0.000 0.340 382 Y C 1.350 177.378 175.900 0.214 0.000 1.006 382 Y CA -0.958 57.226 58.100 0.139 0.000 1.166 382 Y CB 0.566 39.084 38.460 0.096 0.000 1.168 382 Y HN 0.288 nan 8.280 nan 0.000 0.502 383 T N 0.135 114.843 114.554 0.257 0.000 2.904 383 T HA 0.152 4.501 4.350 -0.002 0.000 0.290 383 T C 1.254 176.002 174.700 0.079 0.000 1.018 383 T CA -0.809 61.399 62.100 0.180 0.000 1.075 383 T CB 1.039 69.959 68.868 0.086 0.000 0.986 383 T HN 0.551 nan 8.240 nan 0.000 0.523 384 L N 1.008 122.284 121.223 0.089 0.000 2.064 384 L HA -0.157 4.182 4.340 -0.002 0.000 0.216 384 L C 2.488 179.249 176.870 -0.181 0.000 1.077 384 L CA 2.516 57.283 54.840 -0.123 0.000 0.766 384 L CB -1.129 40.870 42.059 -0.099 0.000 0.890 384 L HN 1.011 nan 8.230 nan 0.000 0.435 385 E N -1.044 119.100 120.200 -0.094 0.000 2.112 385 E HA -0.146 4.203 4.350 -0.002 0.000 0.190 385 E C 2.221 178.759 176.600 -0.103 0.000 0.979 385 E CA 1.204 57.547 56.400 -0.094 0.000 0.814 385 E CB -0.326 29.344 29.700 -0.050 0.000 0.762 385 E HN 0.629 nan 8.360 nan 0.000 0.460 386 S N 0.513 116.163 115.700 -0.084 0.000 2.423 386 S HA -0.197 4.272 4.470 -0.002 0.000 0.238 386 S C 1.888 176.358 174.600 -0.217 0.000 1.028 386 S CA 1.394 59.525 58.200 -0.115 0.000 1.000 386 S CB -0.639 62.518 63.200 -0.072 0.000 0.797 386 S HN 0.402 nan 8.310 nan 0.000 0.487 387 L N 0.744 121.799 121.223 -0.281 0.000 2.492 387 L HA 0.140 4.479 4.340 -0.002 0.000 0.223 387 L C 2.653 179.348 176.870 -0.292 0.000 1.132 387 L CA 0.770 55.386 54.840 -0.373 0.000 0.850 387 L CB -0.411 41.339 42.059 -0.515 0.000 0.966 387 L HN 0.377 nan 8.230 nan 0.000 0.454 388 K N 1.125 121.396 120.400 -0.215 0.000 2.020 388 K HA -0.181 4.138 4.320 -0.002 0.000 0.212 388 K C -0.547 175.970 176.600 -0.138 0.000 1.050 388 K CA 1.725 57.911 56.287 -0.168 0.000 0.929 388 K CB -0.731 31.696 32.500 -0.121 0.000 0.714 388 K HN 0.142 nan 8.250 nan 0.000 0.443 389 P HA -0.171 nan 4.420 nan 0.000 0.214 389 P C 1.571 178.800 177.300 -0.119 0.000 1.163 389 P CA 1.154 64.223 63.100 -0.053 0.000 0.883 389 P CB -0.224 31.493 31.700 0.028 0.000 0.788 390 C N -0.858 118.221 119.300 -0.369 0.000 2.398 390 C HA -0.149 4.310 4.460 -0.002 0.000 0.276 390 C C 2.563 177.372 174.990 -0.300 0.000 1.222 390 C CA 0.763 59.345 59.018 -0.726 0.000 1.746 390 C CB -2.011 25.055 27.740 -1.124 0.000 2.039 390 C HN 0.087 nan 8.230 nan 0.000 0.470 391 L N 0.880 121.969 121.223 -0.222 0.000 2.051 391 L HA -0.212 4.127 4.340 -0.002 0.000 0.214 391 L C 2.494 179.364 176.870 -0.001 0.000 1.076 391 L CA 2.235 57.019 54.840 -0.094 0.000 0.758 391 L CB -0.964 41.025 42.059 -0.116 0.000 0.890 391 L HN 0.436 nan 8.230 nan 0.000 0.433 392 M N -1.796 117.794 119.600 -0.017 0.000 2.132 392 M HA -0.183 4.296 4.480 -0.002 0.000 0.263 392 M C 1.770 178.121 176.300 0.086 0.000 1.065 392 M CA 1.506 56.837 55.300 0.050 0.000 1.122 392 M CB -0.743 31.869 32.600 0.021 0.000 1.365 392 M HN 0.195 nan 8.290 nan 0.000 0.411 393 D N 0.780 121.210 120.400 0.049 0.000 2.144 393 D HA -0.090 4.549 4.640 -0.002 0.000 0.200 393 D C 1.980 178.399 176.300 0.198 0.000 0.978 393 D CA 1.107 55.142 54.000 0.060 0.000 0.833 393 D CB -0.053 40.727 40.800 -0.032 0.000 0.961 393 D HN 0.210 nan 8.370 nan 0.000 0.470 394 L N 0.275 121.638 121.223 0.233 0.000 2.179 394 L HA -0.054 4.285 4.340 -0.002 0.000 0.208 394 L C 2.125 179.135 176.870 0.234 0.000 1.096 394 L CA 1.474 56.461 54.840 0.244 0.000 0.779 394 L CB -0.579 41.546 42.059 0.110 0.000 0.922 394 L HN 0.124 nan 8.230 nan 0.000 0.443 395 H N -1.123 118.018 119.070 0.119 0.000 2.319 395 H HA -0.177 4.378 4.556 -0.002 0.000 0.299 395 H C 1.863 177.276 175.328 0.141 0.000 1.092 395 H CA 1.655 57.790 56.048 0.145 0.000 1.302 395 H CB 0.459 30.274 29.762 0.089 0.000 1.373 395 H HN 0.352 nan 8.280 nan 0.000 0.497 396 Q N -0.048 119.776 119.800 0.039 0.000 2.096 396 Q HA -0.103 4.236 4.340 -0.002 0.000 0.204 396 Q C 2.381 178.404 176.000 0.038 0.000 0.982 396 Q CA 1.829 57.614 55.803 -0.030 0.000 0.850 396 Q CB -0.813 27.938 28.738 0.022 0.000 0.901 396 Q HN 0.515 nan 8.270 nan 0.000 0.422 397 T N 0.720 115.354 114.554 0.134 0.000 2.746 397 T HA -0.158 4.191 4.350 -0.002 0.000 0.267 397 T C 1.566 176.362 174.700 0.161 0.000 1.039 397 T CA 1.253 63.450 62.100 0.161 0.000 1.142 397 T CB -0.425 68.564 68.868 0.202 0.000 0.866 397 T HN 0.242 nan 8.240 nan 0.000 0.444 398 Y N 1.973 122.271 120.300 -0.003 0.000 2.145 398 Y HA -0.034 4.515 4.550 -0.002 0.000 0.286 398 Y C 2.024 177.932 175.900 0.013 0.000 1.145 398 Y CA 0.572 58.677 58.100 0.008 0.000 1.148 398 Y CB -0.918 37.578 38.460 0.059 0.000 0.981 398 Y HN 0.156 nan 8.280 nan 0.000 0.507 399 L N -0.244 120.909 121.223 -0.117 0.000 2.042 399 L HA -0.263 4.076 4.340 -0.002 0.000 0.210 399 L C 2.190 179.023 176.870 -0.063 0.000 1.076 399 L CA 1.933 56.662 54.840 -0.186 0.000 0.749 399 L CB -0.466 41.441 42.059 -0.253 0.000 0.893 399 L HN 0.004 nan 8.230 nan 0.000 0.432 400 K N -0.406 119.996 120.400 0.003 0.000 2.487 400 K HA 0.071 4.390 4.320 -0.002 0.000 0.192 400 K C 1.935 178.600 176.600 0.109 0.000 1.027 400 K CA 0.591 56.906 56.287 0.047 0.000 1.054 400 K CB 0.019 32.552 32.500 0.055 0.000 0.824 400 K HN 0.244 nan 8.250 nan 0.000 0.510 401 A N 1.793 124.694 122.820 0.135 0.000 1.883 401 A HA -0.079 4.240 4.320 -0.002 0.000 0.217 401 A C -0.644 177.045 177.584 0.174 0.000 1.186 401 A CA 1.132 53.277 52.037 0.181 0.000 0.624 401 A CB -1.396 17.747 19.000 0.239 0.000 0.822 401 A HN 0.156 nan 8.150 nan 0.000 0.444 402 P HA -0.157 nan 4.420 nan 0.000 0.218 402 P C 1.164 178.525 177.300 0.101 0.000 1.146 402 P CA 1.478 64.642 63.100 0.107 0.000 0.813 402 P CB 0.012 31.753 31.700 0.068 0.000 0.778 403 Q N -2.922 116.938 119.800 0.101 0.000 2.384 403 Q HA 0.047 4.386 4.340 -0.002 0.000 0.207 403 Q C 0.592 176.649 176.000 0.095 0.000 0.904 403 Q CA 0.135 55.983 55.803 0.074 0.000 0.933 403 Q CB -0.622 28.140 28.738 0.040 0.000 1.077 403 Q HN 0.417 nan 8.270 nan 0.000 0.522 404 H N -1.291 117.808 119.070 0.048 0.000 2.771 404 H HA 0.240 4.796 4.556 -0.002 0.000 0.364 404 H C 1.013 176.370 175.328 0.048 0.000 1.133 404 H CA 0.345 56.422 56.048 0.047 0.000 1.423 404 H CB 1.168 30.963 29.762 0.056 0.000 1.425 404 H HN 0.190 nan 8.280 nan 0.000 0.606 405 A N 3.208 126.102 122.820 0.123 0.000 2.131 405 A HA -0.128 4.191 4.320 -0.002 0.000 0.220 405 A C 0.515 178.247 177.584 0.247 0.000 1.158 405 A CA 1.163 53.294 52.037 0.157 0.000 0.665 405 A CB -0.078 18.966 19.000 0.072 0.000 0.795 405 A HN 0.722 nan 8.150 nan 0.000 0.460 406 Q N -1.287 118.756 119.800 0.404 0.000 2.321 406 Q HA 0.518 4.857 4.340 -0.002 0.000 0.270 406 Q C -0.144 175.907 176.000 0.085 0.000 1.032 406 Q CA -0.280 55.637 55.803 0.190 0.000 0.784 406 Q CB 1.833 30.631 28.738 0.100 0.000 1.264 406 Q HN 0.256 nan 8.270 nan 0.000 0.448 407 Q N 0.323 120.177 119.800 0.091 0.000 2.113 407 Q HA 0.237 4.576 4.340 -0.002 0.000 0.225 407 Q C 0.536 176.600 176.000 0.107 0.000 0.786 407 Q CA 0.102 55.967 55.803 0.102 0.000 0.989 407 Q CB 1.094 29.895 28.738 0.106 0.000 1.174 407 Q HN 0.527 nan 8.270 nan 0.000 0.470 408 S N 0.654 116.411 115.700 0.096 0.000 2.406 408 S HA 0.066 4.535 4.470 -0.002 0.000 0.228 408 S C 1.836 176.518 174.600 0.137 0.000 1.020 408 S CA 0.661 58.922 58.200 0.103 0.000 0.965 408 S CB 0.136 63.389 63.200 0.088 0.000 0.798 408 S HN 0.300 nan 8.310 nan 0.000 0.488 409 I N 0.622 121.287 120.570 0.157 0.000 2.400 409 I HA -0.054 4.115 4.170 -0.002 0.000 0.248 409 I C 2.580 178.947 176.117 0.415 0.000 1.109 409 I CA 0.687 62.150 61.300 0.271 0.000 1.425 409 I CB -0.174 37.924 38.000 0.164 0.000 1.094 409 I HN 0.120 nan 8.210 nan 0.000 0.425 410 R N 0.678 121.396 120.500 0.363 0.000 2.103 410 R HA -0.190 4.149 4.340 -0.002 0.000 0.242 410 R C 1.961 178.352 176.300 0.151 0.000 1.142 410 R CA 1.327 57.587 56.100 0.266 0.000 0.960 410 R CB -0.218 30.218 30.300 0.226 0.000 0.858 410 R HN 0.324 nan 8.270 nan 0.000 0.439 411 E N 0.253 120.537 120.200 0.141 0.000 2.358 411 E HA -0.141 4.208 4.350 -0.002 0.000 0.195 411 E C 1.634 178.291 176.600 0.095 0.000 1.010 411 E CA 0.674 57.133 56.400 0.098 0.000 0.856 411 E CB 0.090 29.840 29.700 0.084 0.000 0.795 411 E HN 0.340 nan 8.360 nan 0.000 0.504 412 K N -0.258 120.224 120.400 0.137 0.000 2.137 412 K HA -0.072 4.247 4.320 -0.002 0.000 0.202 412 K C 1.009 177.637 176.600 0.046 0.000 1.052 412 K CA 0.672 57.012 56.287 0.089 0.000 0.961 412 K CB 0.053 32.612 32.500 0.098 0.000 0.741 412 K HN 0.032 nan 8.250 nan 0.000 0.452 413 Y N 0.992 121.299 120.300 0.011 0.000 2.461 413 Y HA 0.182 4.732 4.550 -0.001 0.000 0.277 413 Y C 1.033 176.892 175.900 -0.069 0.000 1.182 413 Y CA 0.176 58.234 58.100 -0.070 0.000 1.276 413 Y CB 0.608 38.834 38.460 -0.391 0.000 1.087 413 Y HN -0.032 nan 8.280 nan 0.000 0.519 414 K N 0.067 120.505 120.400 0.064 0.000 2.486 414 K HA -0.053 4.266 4.320 -0.002 0.000 0.194 414 K C 0.597 177.211 176.600 0.024 0.000 1.033 414 K CA -0.007 56.301 56.287 0.035 0.000 1.004 414 K CB 0.054 32.570 32.500 0.027 0.000 0.798 414 K HN 0.189 nan 8.250 nan 0.000 0.495 415 N N 0.873 119.584 118.700 0.019 0.000 2.479 415 N HA -0.070 4.669 4.740 -0.002 0.000 0.257 415 N C 0.963 176.421 175.510 -0.087 0.000 1.232 415 N CA 0.177 53.195 53.050 -0.054 0.000 0.920 415 N CB 1.075 39.492 38.487 -0.117 0.000 1.105 415 N HN 0.090 nan 8.380 nan 0.000 0.444 416 S N 2.929 118.565 115.700 -0.107 0.000 2.440 416 S HA -0.189 4.280 4.470 -0.002 0.000 0.240 416 S C 1.682 176.104 174.600 -0.296 0.000 1.014 416 S CA 0.986 59.103 58.200 -0.139 0.000 0.980 416 S CB -0.101 63.042 63.200 -0.094 0.000 0.775 416 S HN 0.688 nan 8.310 nan 0.000 0.499 417 K N 0.122 120.302 120.400 -0.367 0.000 2.113 417 K HA -0.157 4.162 4.320 -0.002 0.000 0.208 417 K C 0.579 176.716 176.600 -0.772 0.000 1.047 417 K CA 1.534 57.467 56.287 -0.590 0.000 0.928 417 K CB -0.209 31.839 32.500 -0.753 0.000 0.716 417 K HN 0.569 nan 8.250 nan 0.000 0.446 418 Y N -0.071 120.021 120.300 -0.346 0.000 2.607 418 Y HA 0.164 4.713 4.550 -0.002 0.000 0.266 418 Y C -0.375 175.462 175.900 -0.106 0.000 1.178 418 Y CA -0.372 57.590 58.100 -0.230 0.000 1.226 418 Y CB 0.083 38.464 38.460 -0.131 0.000 1.144 418 Y HN 0.157 nan 8.280 nan 0.000 0.528 419 H N -2.048 117.084 119.070 0.103 0.000 2.862 419 H HA -0.156 4.399 4.556 -0.001 0.000 0.290 419 H C 1.562 176.929 175.328 0.064 0.000 1.211 419 H CA 0.479 56.568 56.048 0.069 0.000 1.140 419 H CB -1.703 28.103 29.762 0.073 0.000 1.341 419 H HN 0.544 nan 8.280 nan 0.000 0.392 420 G N 1.070 109.937 108.800 0.112 0.000 2.332 420 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.275 420 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.275 420 G C 1.420 176.363 174.900 0.071 0.000 0.825 420 G CA 1.179 46.328 45.100 0.081 0.000 1.070 420 G HN 0.795 nan 8.290 nan 0.000 0.470 421 V N -1.707 118.271 119.914 0.107 0.000 2.688 421 V HA -0.162 3.957 4.120 -0.002 0.000 0.256 421 V C 2.536 178.596 176.094 -0.056 0.000 1.084 421 V CA 2.488 64.824 62.300 0.060 0.000 1.103 421 V CB -0.487 31.393 31.823 0.096 0.000 0.688 421 V HN 0.867 nan 8.190 nan 0.000 0.480 422 S N -0.453 115.123 115.700 -0.208 0.000 2.558 422 S HA 0.180 4.649 4.470 -0.002 0.000 0.217 422 S C 1.599 176.152 174.600 -0.079 0.000 0.975 422 S CA 0.526 58.495 58.200 -0.386 0.000 0.912 422 S CB -0.364 62.420 63.200 -0.694 0.000 0.776 422 S HN 0.636 nan 8.310 nan 0.000 0.526 423 L N 0.396 121.608 121.223 -0.019 0.000 2.127 423 L HA 0.200 4.539 4.340 -0.002 0.000 0.203 423 L C 0.949 177.843 176.870 0.041 0.000 1.080 423 L CA -0.143 54.709 54.840 0.020 0.000 0.768 423 L CB -0.660 41.412 42.059 0.022 0.000 0.924 423 L HN 0.261 nan 8.230 nan 0.000 0.444 424 L N 0.572 121.829 121.223 0.057 0.000 2.550 424 L HA -0.243 4.096 4.340 -0.002 0.000 0.322 424 L C 0.315 177.230 176.870 0.075 0.000 1.324 424 L CA 1.172 56.059 54.840 0.077 0.000 0.835 424 L CB -0.482 41.650 42.059 0.121 0.000 1.040 424 L HN 0.204 nan 8.230 nan 0.000 0.585 425 N N 1.370 120.100 118.700 0.051 0.000 2.476 425 N HA 0.388 5.127 4.740 -0.002 0.000 0.257 425 N C -2.461 173.022 175.510 -0.045 0.000 0.970 425 N CA -1.208 51.837 53.050 -0.009 0.000 0.938 425 N CB 1.030 39.513 38.487 -0.008 0.000 1.144 425 N HN 0.380 nan 8.380 nan 0.000 0.500 426 P HA 0.114 nan 4.420 nan 0.000 0.266 426 P C -2.648 174.630 177.300 -0.037 0.000 1.195 426 P CA -0.893 62.003 63.100 -0.340 0.000 0.768 426 P CB -0.095 31.161 31.700 -0.741 0.000 0.838 427 P HA 0.109 nan 4.420 nan 0.000 0.276 427 P C 0.525 177.993 177.300 0.279 0.000 1.230 427 P CA -0.160 63.042 63.100 0.170 0.000 0.776 427 P CB 0.778 32.615 31.700 0.229 0.000 0.888 428 E N 0.986 121.290 120.200 0.173 0.000 2.427 428 E HA 0.004 4.353 4.350 -0.002 0.000 0.196 428 E C 0.412 177.166 176.600 0.258 0.000 1.028 428 E CA 0.126 56.639 56.400 0.188 0.000 0.864 428 E CB 0.041 29.793 29.700 0.086 0.000 0.813 428 E HN 0.411 nan 8.360 nan 0.000 0.514 429 T N -1.127 113.542 114.554 0.193 0.000 2.883 429 T HA 0.394 4.743 4.350 -0.002 0.000 0.301 429 T C -0.140 174.576 174.700 0.027 0.000 1.158 429 T CA -0.855 61.311 62.100 0.110 0.000 1.007 429 T CB 1.681 70.601 68.868 0.087 0.000 1.186 429 T HN 0.121 nan 8.240 nan 0.000 0.499 430 L N 2.124 123.271 121.223 -0.127 0.000 2.701 430 L HA 0.470 4.809 4.340 -0.002 0.000 0.238 430 L C 1.133 177.847 176.870 -0.261 0.000 1.106 430 L CA 0.104 54.743 54.840 -0.335 0.000 0.898 430 L CB -0.083 41.730 42.059 -0.411 0.000 1.188 430 L HN 0.882 nan 8.230 nan 0.000 0.508 431 N N 0.729 119.381 118.700 -0.081 0.000 2.780 431 N HA -0.155 4.584 4.740 -0.002 0.000 0.248 431 N C -0.016 175.462 175.510 -0.054 0.000 1.102 431 N CA -0.193 52.845 53.050 -0.020 0.000 0.697 431 N CB -0.343 38.181 38.487 0.062 0.000 1.028 431 N HN 0.070 nan 8.380 nan 0.000 0.554 432 L N 0.000 121.177 121.223 -0.076 0.000 2.949 432 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 432 L CA 0.000 54.794 54.840 -0.076 0.000 0.813 432 L CB 0.000 42.002 42.059 -0.094 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502