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 1h1p_1_D 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 0.000 175.984 176.094 -0.183 0.000 1.182 175 V CA 0.000 62.231 62.300 -0.116 0.000 1.235 175 V CB 0.000 31.800 31.823 -0.039 0.000 1.184 176 P HA 0.423 nan 4.420 nan 0.000 0.287 176 P C -0.695 176.347 177.300 -0.429 0.000 1.294 176 P CA -0.127 62.842 63.100 -0.218 0.000 0.776 176 P CB 0.209 31.980 31.700 0.119 0.000 0.889 177 D N 1.859 122.151 120.400 -0.180 0.000 2.303 177 D HA -0.183 4.457 4.640 -0.000 0.000 0.233 177 D C 0.503 176.801 176.300 -0.005 0.000 1.313 177 D CA 0.529 54.386 54.000 -0.239 0.000 0.883 177 D CB 0.029 40.667 40.800 -0.270 0.000 1.220 177 D HN 0.519 nan 8.370 nan 0.000 0.490 178 Y N -2.231 118.110 120.300 0.068 0.000 4.860 178 Y HA -0.311 4.239 4.550 -0.000 0.000 0.229 178 Y C 1.572 177.609 175.900 0.228 0.000 0.996 178 Y CA 1.207 59.383 58.100 0.126 0.000 1.957 178 Y CB -2.212 36.309 38.460 0.101 0.000 1.564 178 Y HN 0.502 nan 8.280 nan 0.000 0.553 179 H N -0.035 119.117 119.070 0.137 0.000 2.319 179 H HA -0.116 4.440 4.556 -0.000 0.000 0.299 179 H C 2.014 177.428 175.328 0.143 0.000 1.092 179 H CA 1.863 57.986 56.048 0.124 0.000 1.302 179 H CB 0.025 29.835 29.762 0.080 0.000 1.373 179 H HN 0.434 nan 8.280 nan 0.000 0.497 180 E N 0.305 120.659 120.200 0.257 0.000 2.107 180 E HA -0.109 4.240 4.350 -0.000 0.000 0.191 180 E C 1.704 178.438 176.600 0.224 0.000 0.982 180 E CA 0.728 57.254 56.400 0.210 0.000 0.809 180 E CB -0.027 29.751 29.700 0.131 0.000 0.756 180 E HN 0.536 nan 8.360 nan 0.000 0.459 181 D N 0.711 121.235 120.400 0.207 0.000 2.144 181 D HA -0.075 4.565 4.640 -0.000 0.000 0.200 181 D C 2.143 178.575 176.300 0.220 0.000 0.978 181 D CA 0.539 54.658 54.000 0.199 0.000 0.833 181 D CB -0.132 40.792 40.800 0.207 0.000 0.961 181 D HN 0.194 nan 8.370 nan 0.000 0.470 182 I N 0.397 121.102 120.570 0.225 0.000 2.226 182 I HA -0.295 3.875 4.170 -0.000 0.000 0.245 182 I C 2.410 178.629 176.117 0.170 0.000 1.100 182 I CA 1.118 62.532 61.300 0.191 0.000 1.374 182 I CB -0.221 37.858 38.000 0.131 0.000 1.057 182 I HN 0.068 nan 8.210 nan 0.000 0.413 183 H N 0.591 119.727 119.070 0.110 0.000 2.357 183 H HA -0.139 4.417 4.556 -0.000 0.000 0.301 183 H C 2.225 177.648 175.328 0.159 0.000 1.082 183 H CA 2.281 58.397 56.048 0.113 0.000 1.342 183 H CB -0.101 29.744 29.762 0.139 0.000 1.389 183 H HN 0.112 nan 8.280 nan 0.000 0.511 184 T N -0.165 114.489 114.554 0.167 0.000 2.708 184 T HA -0.220 4.130 4.350 -0.000 0.000 0.266 184 T C 1.607 176.366 174.700 0.098 0.000 1.037 184 T CA 1.586 63.757 62.100 0.117 0.000 1.146 184 T CB -0.730 68.237 68.868 0.165 0.000 0.865 184 T HN 0.444 nan 8.240 nan 0.000 0.435 185 Y N 1.934 122.249 120.300 0.024 0.000 2.181 185 Y HA -0.026 4.524 4.550 -0.000 0.000 0.288 185 Y C 1.958 177.856 175.900 -0.003 0.000 1.146 185 Y CA 0.915 59.025 58.100 0.016 0.000 1.164 185 Y CB -0.613 37.859 38.460 0.021 0.000 0.982 185 Y HN 0.132 nan 8.280 nan 0.000 0.515 186 L N -0.304 120.822 121.223 -0.162 0.000 2.083 186 L HA -0.225 4.115 4.340 -0.000 0.000 0.209 186 L C 2.580 179.435 176.870 -0.026 0.000 1.083 186 L CA 1.108 55.808 54.840 -0.233 0.000 0.752 186 L CB -0.574 41.241 42.059 -0.406 0.000 0.899 186 L HN 0.089 nan 8.230 nan 0.000 0.433 187 R N 0.433 120.925 120.500 -0.013 0.000 2.120 187 R HA -0.176 4.164 4.340 -0.000 0.000 0.234 187 R C 2.076 178.371 176.300 -0.009 0.000 1.123 187 R CA 1.510 57.624 56.100 0.023 0.000 0.975 187 R CB -0.410 29.856 30.300 -0.057 0.000 0.866 187 R HN 0.588 nan 8.270 nan 0.000 0.446 188 E N -0.087 120.078 120.200 -0.058 0.000 2.216 188 E HA -0.077 4.273 4.350 -0.000 0.000 0.192 188 E C 1.479 178.009 176.600 -0.116 0.000 0.988 188 E CA 0.526 56.891 56.400 -0.058 0.000 0.834 188 E CB 0.175 29.862 29.700 -0.022 0.000 0.772 188 E HN 0.036 nan 8.360 nan 0.000 0.479 189 M N 1.448 120.900 119.600 -0.246 0.000 2.447 189 M HA -0.035 4.445 4.480 -0.000 0.000 0.264 189 M C 2.008 178.260 176.300 -0.081 0.000 1.095 189 M CA 1.191 56.353 55.300 -0.229 0.000 1.125 189 M CB -0.541 31.820 32.600 -0.398 0.000 1.389 189 M HN 0.295 nan 8.290 nan 0.000 0.459 190 E N 0.251 120.446 120.200 -0.008 0.000 2.204 190 E HA -0.086 4.264 4.350 -0.000 0.000 0.194 190 E C 1.752 178.371 176.600 0.031 0.000 0.989 190 E CA 1.150 57.584 56.400 0.057 0.000 0.824 190 E CB -0.515 29.277 29.700 0.153 0.000 0.756 190 E HN 0.250 nan 8.360 nan 0.000 0.477 191 V N 1.507 121.429 119.914 0.014 0.000 2.307 191 V HA -0.226 3.894 4.120 -0.000 0.000 0.245 191 V C 2.199 178.298 176.094 0.009 0.000 1.045 191 V CA 2.212 64.520 62.300 0.014 0.000 1.024 191 V CB -0.460 31.370 31.823 0.013 0.000 0.651 191 V HN 0.201 nan 8.190 nan 0.000 0.449 192 K N -0.532 119.866 120.400 -0.003 0.000 2.217 192 K HA -0.068 4.252 4.320 -0.000 0.000 0.202 192 K C 1.783 178.386 176.600 0.005 0.000 1.051 192 K CA 1.432 57.719 56.287 -0.000 0.000 0.952 192 K CB -0.288 32.208 32.500 -0.007 0.000 0.736 192 K HN 0.449 nan 8.250 nan 0.000 0.453 193 C N 1.424 120.728 119.300 0.006 0.000 2.673 193 C HA 0.162 4.622 4.460 -0.000 0.000 0.274 193 C C 0.697 175.708 174.990 0.035 0.000 1.276 193 C CA -0.830 58.199 59.018 0.019 0.000 1.701 193 C CB -1.080 26.672 27.740 0.021 0.000 1.836 193 C HN 0.257 nan 8.230 nan 0.000 0.596 194 K N 2.292 122.712 120.400 0.033 0.000 2.379 194 K HA 0.191 4.511 4.320 -0.000 0.000 0.284 194 K C -2.191 174.437 176.600 0.045 0.000 1.044 194 K CA -0.850 55.463 56.287 0.043 0.000 0.974 194 K CB 0.496 33.018 32.500 0.035 0.000 0.962 194 K HN 0.134 nan 8.250 nan 0.000 0.474 195 P HA -0.049 nan 4.420 nan 0.000 0.271 195 P C -1.333 176.024 177.300 0.096 0.000 1.244 195 P CA -0.207 62.940 63.100 0.078 0.000 0.793 195 P CB 0.345 32.126 31.700 0.134 0.000 0.984 196 K N 0.482 120.956 120.400 0.124 0.000 2.316 196 K HA 0.192 4.512 4.320 -0.000 0.000 0.289 196 K C 0.528 177.237 176.600 0.181 0.000 1.070 196 K CA -0.484 55.879 56.287 0.127 0.000 0.928 196 K CB 0.260 32.819 32.500 0.097 0.000 1.039 196 K HN -0.002 nan 8.250 nan 0.000 0.480 197 V N 3.477 123.433 119.914 0.070 0.000 2.282 197 V HA -0.214 3.906 4.120 -0.000 0.000 0.249 197 V C 1.677 177.739 176.094 -0.052 0.000 1.057 197 V CA 2.271 64.573 62.300 0.002 0.000 1.032 197 V CB -0.503 31.294 31.823 -0.044 0.000 0.645 197 V HN 1.081 nan 8.190 nan 0.000 0.447 198 G N -1.584 107.191 108.800 -0.041 0.000 3.959 198 G HA2 0.138 4.098 3.960 -0.000 0.000 0.298 198 G HA3 0.138 4.098 3.960 -0.000 0.000 0.298 198 G C 0.751 175.588 174.900 -0.105 0.000 1.211 198 G CA 0.206 45.242 45.100 -0.106 0.000 1.001 198 G HN 0.642 nan 8.290 nan 0.000 0.561 199 Y N -0.855 119.436 120.300 -0.016 0.000 2.207 199 Y HA -0.153 4.396 4.550 -0.000 0.000 0.287 199 Y C 2.289 178.185 175.900 -0.008 0.000 1.156 199 Y CA 1.458 59.550 58.100 -0.013 0.000 1.182 199 Y CB -0.383 38.072 38.460 -0.009 0.000 0.979 199 Y HN 0.233 nan 8.280 nan 0.000 0.521 200 M N 1.402 120.681 119.600 -0.535 0.000 2.202 200 M HA -0.173 4.307 4.480 -0.000 0.000 0.262 200 M C 2.242 178.488 176.300 -0.091 0.000 1.063 200 M CA 1.709 56.849 55.300 -0.266 0.000 1.097 200 M CB -0.569 31.821 32.600 -0.350 0.000 1.382 200 M HN 0.304 nan 8.290 nan 0.000 0.413 201 K N 0.225 120.568 120.400 -0.094 0.000 2.209 201 K HA -0.154 4.166 4.320 -0.000 0.000 0.204 201 K C 0.938 177.532 176.600 -0.010 0.000 1.048 201 K CA 1.176 57.435 56.287 -0.046 0.000 0.940 201 K CB -0.056 32.413 32.500 -0.051 0.000 0.729 201 K HN 0.328 nan 8.250 nan 0.000 0.451 202 K N 0.890 121.302 120.400 0.018 0.000 2.404 202 K HA 0.092 4.412 4.320 -0.000 0.000 0.194 202 K C 0.341 176.972 176.600 0.050 0.000 1.023 202 K CA 0.046 56.353 56.287 0.034 0.000 1.094 202 K CB 0.533 33.059 32.500 0.043 0.000 0.841 202 K HN 0.137 nan 8.250 nan 0.000 0.523 203 Q N 1.660 121.502 119.800 0.069 0.000 2.279 203 Q HA 0.129 4.469 4.340 -0.000 0.000 0.256 203 Q C -1.621 174.404 176.000 0.043 0.000 0.937 203 Q CA -1.551 54.297 55.803 0.075 0.000 0.933 203 Q CB 1.288 30.098 28.738 0.119 0.000 1.189 203 Q HN -0.039 nan 8.270 nan 0.000 0.417 204 P HA -0.057 nan 4.420 nan 0.000 0.225 204 P C 0.353 177.667 177.300 0.022 0.000 1.156 204 P CA 0.986 64.099 63.100 0.022 0.000 0.787 204 P CB 0.628 32.338 31.700 0.017 0.000 0.802 205 D N -1.027 119.392 120.400 0.032 0.000 2.448 205 D HA 0.097 4.737 4.640 -0.000 0.000 0.256 205 D C 0.702 177.022 176.300 0.035 0.000 1.108 205 D CA -0.091 53.926 54.000 0.029 0.000 0.848 205 D CB 0.436 41.254 40.800 0.029 0.000 1.281 205 D HN 0.127 nan 8.370 nan 0.000 0.509 206 I N -0.406 120.194 120.570 0.050 0.000 2.707 206 I HA 0.688 4.858 4.170 -0.000 0.000 0.309 206 I C -0.082 176.064 176.117 0.047 0.000 1.001 206 I CA -0.633 60.700 61.300 0.056 0.000 1.129 206 I CB 2.052 40.103 38.000 0.084 0.000 1.308 206 I HN -0.109 nan 8.210 nan 0.000 0.466 207 T N -0.647 113.930 114.554 0.038 0.000 2.864 207 T HA 0.372 4.722 4.350 -0.000 0.000 0.289 207 T C 0.508 175.221 174.700 0.022 0.000 1.082 207 T CA -0.807 61.303 62.100 0.016 0.000 1.009 207 T CB 1.351 70.224 68.868 0.008 0.000 1.234 207 T HN 0.598 nan 8.240 nan 0.000 0.526 208 N N 0.545 119.244 118.700 -0.001 0.000 2.289 208 N HA -0.085 4.655 4.740 -0.000 0.000 0.184 208 N C 1.986 177.518 175.510 0.036 0.000 1.016 208 N CA 1.461 54.514 53.050 0.005 0.000 0.872 208 N CB -0.402 38.073 38.487 -0.021 0.000 0.973 208 N HN 0.683 nan 8.380 nan 0.000 0.433 209 S N 0.144 115.860 115.700 0.028 0.000 2.387 209 S HA 0.029 4.499 4.470 -0.000 0.000 0.226 209 S C 1.961 176.592 174.600 0.051 0.000 1.026 209 S CA 0.486 58.709 58.200 0.038 0.000 0.972 209 S CB 0.030 63.238 63.200 0.014 0.000 0.814 209 S HN 0.170 nan 8.310 nan 0.000 0.477 210 M N 0.895 120.523 119.600 0.046 0.000 2.117 210 M HA -0.022 4.458 4.480 -0.000 0.000 0.262 210 M C 2.585 178.928 176.300 0.073 0.000 1.065 210 M CA 1.522 56.853 55.300 0.051 0.000 1.114 210 M CB -0.363 32.264 32.600 0.046 0.000 1.361 210 M HN 0.330 nan 8.290 nan 0.000 0.408 211 R N 0.621 121.170 120.500 0.083 0.000 2.096 211 R HA -0.128 4.212 4.340 -0.000 0.000 0.235 211 R C 2.069 178.430 176.300 0.101 0.000 1.127 211 R CA 1.573 57.735 56.100 0.103 0.000 0.968 211 R CB -0.234 30.138 30.300 0.119 0.000 0.861 211 R HN 0.362 nan 8.270 nan 0.000 0.440 212 A N 1.209 124.088 122.820 0.098 0.000 1.877 212 A HA -0.153 4.166 4.320 -0.000 0.000 0.216 212 A C 2.156 179.810 177.584 0.117 0.000 1.186 212 A CA 1.415 53.518 52.037 0.111 0.000 0.620 212 A CB -0.482 18.610 19.000 0.153 0.000 0.822 212 A HN 0.339 nan 8.150 nan 0.000 0.443 213 I N -0.862 119.773 120.570 0.109 0.000 2.163 213 I HA -0.254 3.916 4.170 -0.000 0.000 0.243 213 I C 2.430 178.641 176.117 0.155 0.000 1.085 213 I CA 1.411 62.778 61.300 0.113 0.000 1.347 213 I CB -0.283 37.760 38.000 0.071 0.000 1.044 213 I HN 0.434 nan 8.210 nan 0.000 0.408 214 L N 0.316 121.628 121.223 0.148 0.000 1.989 214 L HA -0.198 4.142 4.340 -0.000 0.000 0.211 214 L C 2.416 179.443 176.870 0.260 0.000 1.071 214 L CA 1.882 56.857 54.840 0.226 0.000 0.749 214 L CB -0.533 41.626 42.059 0.168 0.000 0.890 214 L HN 0.018 nan 8.230 nan 0.000 0.431 215 V N 0.180 120.185 119.914 0.153 0.000 2.407 215 V HA -0.302 3.818 4.120 -0.000 0.000 0.248 215 V C 2.444 178.578 176.094 0.067 0.000 1.055 215 V CA 2.039 64.391 62.300 0.086 0.000 1.049 215 V CB -0.940 30.904 31.823 0.035 0.000 0.662 215 V HN 0.652 nan 8.190 nan 0.000 0.455 216 D N -1.178 119.281 120.400 0.099 0.000 2.117 216 D HA -0.242 4.398 4.640 -0.000 0.000 0.198 216 D C 2.018 178.388 176.300 0.116 0.000 0.982 216 D CA 1.461 55.512 54.000 0.085 0.000 0.828 216 D CB -0.008 40.856 40.800 0.107 0.000 0.967 216 D HN 0.616 nan 8.370 nan 0.000 0.464 217 W N 1.607 122.916 121.300 0.015 0.000 2.402 217 W HA -0.030 4.630 4.660 0.000 0.000 0.286 217 W C 2.013 178.541 176.519 0.015 0.000 1.221 217 W CA 0.758 58.111 57.345 0.013 0.000 1.257 217 W CB -0.461 29.010 29.460 0.019 0.000 1.120 217 W HN -0.067 nan 8.180 nan 0.000 0.551 218 L N -0.071 121.027 121.223 -0.208 0.000 2.141 218 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 218 L C 2.244 178.951 176.870 -0.273 0.000 1.094 218 L CA 0.926 55.541 54.840 -0.376 0.000 0.763 218 L CB -1.043 40.942 42.059 -0.123 0.000 0.908 218 L HN -0.152 nan 8.230 nan 0.000 0.437 219 V N -0.027 119.794 119.914 -0.155 0.000 2.343 219 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 219 V C 2.335 178.348 176.094 -0.134 0.000 1.051 219 V CA 1.767 64.006 62.300 -0.101 0.000 1.036 219 V CB -0.523 31.276 31.823 -0.040 0.000 0.654 219 V HN 0.490 nan 8.190 nan 0.000 0.451 220 E N 0.082 120.169 120.200 -0.188 0.000 2.051 220 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 220 E C 2.292 178.719 176.600 -0.289 0.000 0.991 220 E CA 1.529 57.815 56.400 -0.190 0.000 0.799 220 E CB -0.334 29.284 29.700 -0.138 0.000 0.748 220 E HN 0.457 nan 8.360 nan 0.000 0.449 221 V N 1.266 120.878 119.914 -0.504 0.000 2.287 221 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 221 V C 2.428 178.367 176.094 -0.257 0.000 1.053 221 V CA 2.085 64.085 62.300 -0.501 0.000 1.027 221 V CB -1.124 30.319 31.823 -0.634 0.000 0.646 221 V HN 0.441 nan 8.190 nan 0.000 0.447 222 G N -0.554 108.153 108.800 -0.156 0.000 2.442 222 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.219 222 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.219 222 G C 1.489 176.390 174.900 0.001 0.000 1.141 222 G CA 0.727 45.813 45.100 -0.024 0.000 0.763 222 G HN 0.487 nan 8.290 nan 0.000 0.554 223 E N 0.327 120.506 120.200 -0.035 0.000 2.107 223 E HA -0.058 4.291 4.350 -0.000 0.000 0.191 223 E C 2.284 178.877 176.600 -0.011 0.000 0.982 223 E CA 1.088 57.484 56.400 -0.008 0.000 0.809 223 E CB -0.240 29.449 29.700 -0.017 0.000 0.756 223 E HN 0.681 nan 8.360 nan 0.000 0.459 224 E N 0.022 120.178 120.200 -0.074 0.000 2.072 224 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 224 E C 1.374 178.030 176.600 0.093 0.000 0.985 224 E CA 1.045 57.408 56.400 -0.061 0.000 0.801 224 E CB -0.194 29.374 29.700 -0.219 0.000 0.750 224 E HN 0.396 nan 8.360 nan 0.000 0.452 225 Y N 0.077 120.353 120.300 -0.040 0.000 2.466 225 Y HA 0.184 4.734 4.550 -0.000 0.000 0.272 225 Y C -0.110 175.781 175.900 -0.015 0.000 1.169 225 Y CA -0.309 57.764 58.100 -0.046 0.000 1.285 225 Y CB 0.349 38.750 38.460 -0.099 0.000 1.078 225 Y HN -0.097 nan 8.280 nan 0.000 0.523 226 K N 1.027 121.510 120.400 0.138 0.000 3.150 226 K HA -0.196 4.124 4.320 -0.000 0.000 0.267 226 K C -0.813 175.850 176.600 0.105 0.000 1.028 226 K CA 0.138 56.481 56.287 0.094 0.000 0.753 226 K CB -1.816 30.724 32.500 0.068 0.000 1.288 226 K HN 0.334 nan 8.250 nan 0.000 0.473 227 L N 0.998 122.293 121.223 0.120 0.000 2.399 227 L HA 0.187 4.526 4.340 -0.000 0.000 0.266 227 L C 1.248 178.186 176.870 0.113 0.000 1.114 227 L CA -0.915 54.001 54.840 0.126 0.000 0.804 227 L CB 0.597 42.746 42.059 0.151 0.000 1.146 227 L HN 0.150 nan 8.230 nan 0.000 0.451 228 Q N 1.285 121.151 119.800 0.110 0.000 2.395 228 Q HA -0.016 4.324 4.340 -0.000 0.000 0.271 228 Q C 0.721 176.799 176.000 0.131 0.000 1.026 228 Q CA 0.103 55.973 55.803 0.112 0.000 0.900 228 Q CB 0.418 29.212 28.738 0.094 0.000 1.266 228 Q HN 0.464 nan 8.270 nan 0.000 0.430 229 N N 1.748 120.544 118.700 0.160 0.000 2.149 229 N HA -0.210 4.530 4.740 -0.000 0.000 0.188 229 N C 1.400 177.043 175.510 0.221 0.000 1.019 229 N CA 1.184 54.356 53.050 0.203 0.000 0.857 229 N CB 0.038 38.670 38.487 0.241 0.000 0.997 229 N HN 0.542 nan 8.380 nan 0.000 0.426 230 E N 0.633 120.904 120.200 0.119 0.000 2.070 230 E HA -0.141 4.209 4.350 -0.000 0.000 0.197 230 E C 1.560 178.223 176.600 0.106 0.000 1.004 230 E CA 1.744 58.191 56.400 0.078 0.000 0.805 230 E CB -0.536 29.192 29.700 0.046 0.000 0.744 230 E HN 0.313 nan 8.360 nan 0.000 0.451 231 T N 1.297 115.914 114.554 0.105 0.000 2.665 231 T HA -0.195 4.155 4.350 -0.000 0.000 0.268 231 T C 1.819 176.539 174.700 0.032 0.000 1.035 231 T CA 1.368 63.518 62.100 0.083 0.000 1.151 231 T CB -0.410 68.526 68.868 0.113 0.000 0.862 231 T HN 0.185 nan 8.240 nan 0.000 0.438 232 L N -0.136 121.119 121.223 0.054 0.000 2.017 232 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 232 L C 2.522 179.347 176.870 -0.076 0.000 1.073 232 L CA 1.879 56.708 54.840 -0.018 0.000 0.745 232 L CB -0.376 41.677 42.059 -0.010 0.000 0.894 232 L HN 0.358 nan 8.230 nan 0.000 0.432 233 H N -0.555 118.472 119.070 -0.071 0.000 2.421 233 H HA -0.158 4.398 4.556 -0.000 0.000 0.298 233 H C 2.206 177.423 175.328 -0.186 0.000 1.087 233 H CA 1.670 57.661 56.048 -0.094 0.000 1.330 233 H CB -0.016 29.710 29.762 -0.060 0.000 1.388 233 H HN 0.266 nan 8.280 nan 0.000 0.526 234 L N -0.534 120.599 121.223 -0.150 0.000 2.027 234 L HA -0.153 4.187 4.340 -0.000 0.000 0.206 234 L C 2.751 179.070 176.870 -0.919 0.000 1.074 234 L CA 0.878 55.411 54.840 -0.512 0.000 0.745 234 L CB -0.566 41.232 42.059 -0.434 0.000 0.898 234 L HN 0.338 nan 8.230 nan 0.000 0.433 235 A N -0.031 122.460 122.820 -0.547 0.000 1.873 235 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 235 A C 2.324 179.753 177.584 -0.258 0.000 1.193 235 A CA 2.274 54.086 52.037 -0.375 0.000 0.629 235 A CB -1.075 17.828 19.000 -0.162 0.000 0.826 235 A HN 0.200 nan 8.150 nan 0.000 0.447 236 V N 1.476 121.279 119.914 -0.185 0.000 2.332 236 V HA -0.304 3.815 4.120 -0.000 0.000 0.248 236 V C 2.553 178.609 176.094 -0.064 0.000 1.055 236 V CA 2.191 64.435 62.300 -0.095 0.000 1.038 236 V CB -1.101 30.661 31.823 -0.101 0.000 0.651 236 V HN 0.793 nan 8.190 nan 0.000 0.450 237 N N -0.079 118.544 118.700 -0.129 0.000 2.069 237 N HA -0.232 4.507 4.740 -0.000 0.000 0.191 237 N C 1.960 177.520 175.510 0.083 0.000 1.031 237 N CA 2.026 55.048 53.050 -0.046 0.000 0.852 237 N CB -0.215 38.219 38.487 -0.087 0.000 1.018 237 N HN 0.496 nan 8.380 nan 0.000 0.423 238 Y N 1.212 121.495 120.300 -0.028 0.000 2.242 238 Y HA -0.001 4.549 4.550 -0.000 0.000 0.291 238 Y C 2.486 178.381 175.900 -0.009 0.000 1.137 238 Y CA 0.229 58.307 58.100 -0.036 0.000 1.181 238 Y CB -0.821 37.593 38.460 -0.077 0.000 0.989 238 Y HN 0.053 nan 8.280 nan 0.000 0.527 239 I N -0.006 120.633 120.570 0.116 0.000 2.226 239 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 239 I C 1.923 178.080 176.117 0.067 0.000 1.100 239 I CA 1.564 62.913 61.300 0.080 0.000 1.374 239 I CB -0.341 37.690 38.000 0.052 0.000 1.057 239 I HN 0.062 nan 8.210 nan 0.000 0.413 240 D N 0.648 121.085 120.400 0.061 0.000 2.178 240 D HA -0.120 4.520 4.640 -0.000 0.000 0.202 240 D C 2.376 178.592 176.300 -0.140 0.000 0.974 240 D CA 1.050 55.055 54.000 0.008 0.000 0.841 240 D CB -0.121 40.781 40.800 0.169 0.000 0.953 240 D HN 0.314 nan 8.370 nan 0.000 0.478 241 R N -0.397 120.097 120.500 -0.010 0.000 2.073 241 R HA -0.015 4.325 4.340 -0.000 0.000 0.229 241 R C 2.192 178.460 176.300 -0.053 0.000 1.120 241 R CA 0.481 56.564 56.100 -0.028 0.000 0.967 241 R CB -0.423 29.897 30.300 0.034 0.000 0.862 241 R HN 0.131 nan 8.270 nan 0.000 0.436 242 F N 1.308 121.181 119.950 -0.129 0.000 2.134 242 F HA -0.112 4.415 4.527 -0.000 0.000 0.299 242 F C 1.616 177.294 175.800 -0.204 0.000 1.097 242 F CA 1.406 59.326 58.000 -0.134 0.000 1.264 242 F CB 0.012 38.955 39.000 -0.095 0.000 1.001 242 F HN -0.099 nan 8.300 nan 0.000 0.479 243 L N -0.746 120.382 121.223 -0.158 0.000 2.465 243 L HA -0.122 4.218 4.340 -0.000 0.000 0.224 243 L C 2.276 178.750 176.870 -0.659 0.000 1.145 243 L CA 0.615 55.226 54.840 -0.382 0.000 0.834 243 L CB -0.710 41.094 42.059 -0.425 0.000 0.944 243 L HN 0.061 nan 8.230 nan 0.000 0.451 244 S N -0.411 114.897 115.700 -0.654 0.000 2.423 244 S HA -0.119 4.351 4.470 -0.000 0.000 0.231 244 S C 1.948 176.429 174.600 -0.199 0.000 1.014 244 S CA 1.539 59.522 58.200 -0.361 0.000 0.965 244 S CB -0.009 63.080 63.200 -0.185 0.000 0.785 244 S HN 0.630 nan 8.310 nan 0.000 0.495 245 S N -0.874 114.671 115.700 -0.259 0.000 2.666 245 S HA 0.397 4.866 4.470 -0.000 0.000 0.239 245 S C 0.177 174.607 174.600 -0.283 0.000 1.031 245 S CA -0.469 57.597 58.200 -0.224 0.000 1.015 245 S CB 0.245 63.322 63.200 -0.206 0.000 0.981 245 S HN 0.097 nan 8.310 nan 0.000 0.547 246 M N 3.238 122.609 119.600 -0.381 0.000 2.197 246 M HA 0.441 4.920 4.480 -0.000 0.000 0.301 246 M C -0.699 175.498 176.300 -0.171 0.000 0.987 246 M CA -0.325 54.752 55.300 -0.373 0.000 0.921 246 M CB 1.661 33.792 32.600 -0.781 0.000 1.569 246 M HN 0.298 nan 8.290 nan 0.000 0.431 247 S N 2.240 117.891 115.700 -0.081 0.000 2.564 247 S HA 0.701 5.170 4.470 -0.000 0.000 0.278 247 S C 0.010 174.625 174.600 0.025 0.000 1.333 247 S CA -0.743 57.451 58.200 -0.009 0.000 1.048 247 S CB 1.299 64.500 63.200 0.002 0.000 0.900 247 S HN 0.523 nan 8.310 nan 0.000 0.505 248 V N 3.225 123.175 119.914 0.061 0.000 2.760 248 V HA 0.371 4.491 4.120 -0.000 0.000 0.309 248 V C -0.272 175.862 176.094 0.066 0.000 1.077 248 V CA -0.863 61.489 62.300 0.086 0.000 0.910 248 V CB 1.850 33.756 31.823 0.138 0.000 1.008 248 V HN 0.872 nan 8.190 nan 0.000 0.424 249 L N 4.408 125.664 121.223 0.055 0.000 2.375 249 L HA 0.437 4.777 4.340 -0.000 0.000 0.271 249 L C 1.956 178.855 176.870 0.049 0.000 1.107 249 L CA -0.446 54.422 54.840 0.045 0.000 0.806 249 L CB 1.114 43.195 42.059 0.038 0.000 1.146 249 L HN 0.863 nan 8.230 nan 0.000 0.447 250 R N 1.720 122.245 120.500 0.041 0.000 2.140 250 R HA -0.175 4.165 4.340 -0.000 0.000 0.250 250 R C 1.414 177.739 176.300 0.041 0.000 1.150 250 R CA 1.880 58.003 56.100 0.037 0.000 0.966 250 R CB -0.790 29.524 30.300 0.024 0.000 0.869 250 R HN 0.825 nan 8.270 nan 0.000 0.445 251 G N 0.206 109.033 108.800 0.045 0.000 2.848 251 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.208 251 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.208 251 G C 1.039 176.023 174.900 0.139 0.000 1.152 251 G CA -0.042 45.098 45.100 0.066 0.000 0.789 251 G HN 0.177 nan 8.290 nan 0.000 0.531 252 K N -0.297 120.160 120.400 0.095 0.000 2.373 252 K HA 0.236 4.556 4.320 -0.000 0.000 0.200 252 K C 1.849 178.451 176.600 0.002 0.000 1.054 252 K CA -0.393 55.931 56.287 0.061 0.000 1.065 252 K CB 0.330 32.844 32.500 0.023 0.000 0.886 252 K HN 0.289 nan 8.250 nan 0.000 0.546 253 L N 2.147 123.393 121.223 0.039 0.000 2.079 253 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 253 L C 2.309 179.186 176.870 0.012 0.000 1.081 253 L CA 1.947 56.805 54.840 0.030 0.000 0.752 253 L CB -0.327 41.763 42.059 0.052 0.000 0.896 253 L HN 0.220 nan 8.230 nan 0.000 0.433 254 Q N -1.304 118.518 119.800 0.037 0.000 2.369 254 Q HA -0.171 4.169 4.340 -0.000 0.000 0.206 254 Q C 2.053 178.042 176.000 -0.019 0.000 0.963 254 Q CA 1.165 56.984 55.803 0.027 0.000 0.894 254 Q CB -0.061 28.643 28.738 -0.057 0.000 0.965 254 Q HN 0.542 nan 8.270 nan 0.000 0.475 255 L N -0.380 120.667 121.223 -0.294 0.000 2.131 255 L HA -0.049 4.291 4.340 -0.000 0.000 0.206 255 L C 1.949 178.603 176.870 -0.360 0.000 1.087 255 L CA 1.133 55.551 54.840 -0.704 0.000 0.767 255 L CB -0.383 41.006 42.059 -1.116 0.000 0.917 255 L HN 0.038 nan 8.230 nan 0.000 0.441 256 V N 0.385 120.132 119.914 -0.278 0.000 2.295 256 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 256 V C 2.650 178.611 176.094 -0.223 0.000 1.049 256 V CA 1.877 63.976 62.300 -0.334 0.000 1.024 256 V CB -1.735 29.904 31.823 -0.308 0.000 0.648 256 V HN 0.608 nan 8.190 nan 0.000 0.447 257 G N -0.520 108.233 108.800 -0.080 0.000 2.440 257 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.218 257 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.218 257 G C 1.697 176.629 174.900 0.054 0.000 1.154 257 G CA 1.657 46.782 45.100 0.042 0.000 0.767 257 G HN 0.479 nan 8.290 nan 0.000 0.552 258 T N 1.395 115.988 114.554 0.064 0.000 2.857 258 T HA 0.124 4.474 4.350 -0.000 0.000 0.266 258 T C 2.804 177.377 174.700 -0.211 0.000 1.048 258 T CA 1.313 63.433 62.100 0.032 0.000 1.139 258 T CB -0.271 68.687 68.868 0.150 0.000 0.874 258 T HN 0.368 nan 8.240 nan 0.000 0.455 259 A N 1.445 124.146 122.820 -0.198 0.000 1.930 259 A HA 0.222 4.542 4.320 -0.000 0.000 0.217 259 A C 2.628 180.088 177.584 -0.206 0.000 1.175 259 A CA 1.671 53.572 52.037 -0.226 0.000 0.627 259 A CB -1.030 17.828 19.000 -0.237 0.000 0.815 259 A HN 0.486 nan 8.150 nan 0.000 0.443 260 A N -0.972 121.754 122.820 -0.156 0.000 1.902 260 A HA -0.134 4.185 4.320 -0.000 0.000 0.217 260 A C 2.191 179.756 177.584 -0.032 0.000 1.181 260 A CA 2.189 54.212 52.037 -0.024 0.000 0.623 260 A CB -0.463 18.535 19.000 -0.002 0.000 0.818 260 A HN 0.519 nan 8.150 nan 0.000 0.443 261 M N -1.093 118.411 119.600 -0.160 0.000 2.132 261 M HA -0.022 4.457 4.480 -0.000 0.000 0.263 261 M C 1.863 177.927 176.300 -0.394 0.000 1.065 261 M CA 1.325 56.499 55.300 -0.210 0.000 1.122 261 M CB -0.388 32.114 32.600 -0.163 0.000 1.365 261 M HN 0.370 nan 8.290 nan 0.000 0.411 262 L N -0.169 120.610 121.223 -0.740 0.000 2.017 262 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 262 L C 1.997 178.799 176.870 -0.114 0.000 1.073 262 L CA 1.948 56.444 54.840 -0.573 0.000 0.745 262 L CB -0.815 40.965 42.059 -0.465 0.000 0.894 262 L HN 0.382 nan 8.230 nan 0.000 0.432 263 L N -0.886 120.297 121.223 -0.066 0.000 2.093 263 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 263 L C 2.627 179.618 176.870 0.202 0.000 1.085 263 L CA 1.048 55.915 54.840 0.044 0.000 0.755 263 L CB -0.818 41.233 42.059 -0.013 0.000 0.904 263 L HN 0.366 nan 8.230 nan 0.000 0.435 264 A N -0.703 122.266 122.820 0.248 0.000 1.933 264 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 264 A C 2.491 180.218 177.584 0.237 0.000 1.175 264 A CA 2.044 54.240 52.037 0.265 0.000 0.628 264 A CB -0.506 18.517 19.000 0.039 0.000 0.814 264 A HN 0.375 nan 8.150 nan 0.000 0.444 265 S N -0.204 115.608 115.700 0.186 0.000 2.368 265 S HA -0.121 4.349 4.470 -0.000 0.000 0.224 265 S C 1.904 176.612 174.600 0.180 0.000 1.029 265 S CA 1.575 59.898 58.200 0.206 0.000 0.988 265 S CB -0.204 63.177 63.200 0.301 0.000 0.838 265 S HN 0.646 nan 8.310 nan 0.000 0.462 266 K N 0.287 120.791 120.400 0.173 0.000 2.148 266 K HA -0.035 4.285 4.320 -0.000 0.000 0.204 266 K C 1.778 178.465 176.600 0.146 0.000 1.050 266 K CA 1.123 57.493 56.287 0.137 0.000 0.942 266 K CB -0.231 32.341 32.500 0.120 0.000 0.724 266 K HN 0.307 nan 8.250 nan 0.000 0.446 267 F N 1.777 121.771 119.950 0.074 0.000 2.098 267 F HA -0.149 4.377 4.527 -0.000 0.000 0.294 267 F C 2.229 178.061 175.800 0.052 0.000 1.107 267 F CA 1.584 59.627 58.000 0.072 0.000 1.234 267 F CB 0.131 39.203 39.000 0.120 0.000 1.002 267 F HN -0.093 nan 8.300 nan 0.000 0.472 268 E N -0.045 120.245 120.200 0.149 0.000 2.307 268 E HA 0.041 4.391 4.350 -0.000 0.000 0.195 268 E C 0.304 176.901 176.600 -0.006 0.000 0.975 268 E CA 0.164 56.590 56.400 0.044 0.000 0.878 268 E CB -0.047 29.771 29.700 0.197 0.000 0.845 268 E HN 0.233 nan 8.360 nan 0.000 0.488 269 E N 0.224 120.441 120.200 0.027 0.000 2.319 269 E HA 0.123 4.473 4.350 -0.000 0.000 0.268 269 E C 1.179 177.728 176.600 -0.085 0.000 1.050 269 E CA -0.186 56.214 56.400 0.001 0.000 0.878 269 E CB 1.210 30.949 29.700 0.066 0.000 1.066 269 E HN 0.173 nan 8.360 nan 0.000 0.406 270 I N 0.693 121.159 120.570 -0.174 0.000 2.353 270 I HA -0.206 3.964 4.170 -0.000 0.000 0.248 270 I C 0.231 176.052 176.117 -0.492 0.000 1.119 270 I CA 1.088 62.155 61.300 -0.388 0.000 1.417 270 I CB 0.137 37.809 38.000 -0.546 0.000 1.078 270 I HN 0.345 nan 8.210 nan 0.000 0.421 271 Y N 1.747 122.046 120.300 -0.002 0.000 2.748 271 Y HA 0.353 4.903 4.550 -0.000 0.000 0.359 271 Y C -2.207 173.689 175.900 -0.006 0.000 1.030 271 Y CA -3.591 54.502 58.100 -0.012 0.000 1.169 271 Y CB -0.291 38.150 38.460 -0.030 0.000 1.127 271 Y HN -0.022 nan 8.280 nan 0.000 0.644 272 P HA 0.197 nan 4.420 nan 0.000 0.272 272 P C -2.611 174.741 177.300 0.086 0.000 1.223 272 P CA -1.425 61.758 63.100 0.138 0.000 0.784 272 P CB 0.588 32.383 31.700 0.159 0.000 0.923 273 P HA 0.094 nan 4.420 nan 0.000 0.271 273 P C 0.170 177.505 177.300 0.059 0.000 1.218 273 P CA 0.010 63.003 63.100 -0.179 0.000 0.780 273 P CB 0.390 31.718 31.700 -0.619 0.000 0.901 274 E N 0.867 121.083 120.200 0.028 0.000 2.385 274 E HA 0.116 4.466 4.350 -0.000 0.000 0.254 274 E C 0.705 177.455 176.600 0.250 0.000 1.228 274 E CA -0.834 55.649 56.400 0.138 0.000 0.956 274 E CB 0.203 29.948 29.700 0.075 0.000 1.116 274 E HN 0.074 nan 8.360 nan 0.000 0.507 275 V N -0.202 119.857 119.914 0.242 0.000 2.332 275 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 275 V C 2.406 178.652 176.094 0.253 0.000 1.055 275 V CA 2.243 64.714 62.300 0.284 0.000 1.038 275 V CB -1.405 30.526 31.823 0.178 0.000 0.651 275 V HN 0.812 nan 8.190 nan 0.000 0.450 276 A N 0.098 123.018 122.820 0.167 0.000 2.019 276 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 276 A C 2.194 179.894 177.584 0.193 0.000 1.164 276 A CA 1.848 53.982 52.037 0.161 0.000 0.644 276 A CB -0.486 18.573 19.000 0.098 0.000 0.805 276 A HN 0.675 nan 8.150 nan 0.000 0.449 277 E N -1.321 118.955 120.200 0.127 0.000 2.107 277 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 277 E C 1.488 178.234 176.600 0.244 0.000 0.982 277 E CA 1.024 57.485 56.400 0.102 0.000 0.809 277 E CB -0.239 29.326 29.700 -0.225 0.000 0.756 277 E HN 0.692 nan 8.360 nan 0.000 0.459 278 F N 0.318 120.460 119.950 0.320 0.000 2.259 278 F HA -0.138 4.389 4.527 -0.000 0.000 0.298 278 F C 2.209 178.184 175.800 0.291 0.000 1.088 278 F CA 0.565 58.762 58.000 0.328 0.000 1.358 278 F CB -0.335 38.807 39.000 0.238 0.000 1.040 278 F HN -0.132 nan 8.300 nan 0.000 0.505 279 V N -0.609 119.548 119.914 0.405 0.000 2.295 279 V HA -0.342 3.778 4.120 -0.000 0.000 0.246 279 V C 2.138 178.380 176.094 0.246 0.000 1.049 279 V CA 2.052 64.535 62.300 0.305 0.000 1.024 279 V CB -0.930 31.038 31.823 0.243 0.000 0.648 279 V HN 0.434 nan 8.190 nan 0.000 0.447 280 Y N 2.221 122.627 120.300 0.177 0.000 2.114 280 Y HA -0.286 4.264 4.550 -0.000 0.000 0.282 280 Y C 2.105 178.095 175.900 0.149 0.000 1.165 280 Y CA 2.383 60.567 58.100 0.140 0.000 1.148 280 Y CB -0.445 38.094 38.460 0.132 0.000 0.972 280 Y HN 0.406 nan 8.280 nan 0.000 0.504 281 I N -0.671 119.901 120.570 0.004 0.000 3.176 281 I HA -0.014 4.156 4.170 -0.000 0.000 0.275 281 I C 1.827 177.997 176.117 0.090 0.000 1.298 281 I CA 1.450 62.673 61.300 -0.128 0.000 1.445 281 I CB -1.330 36.604 38.000 -0.109 0.000 1.075 281 I HN 0.311 nan 8.210 nan 0.000 0.482 282 T N -3.043 111.600 114.554 0.149 0.000 3.129 282 T HA 0.082 4.432 4.350 -0.000 0.000 0.251 282 T C 0.777 175.438 174.700 -0.064 0.000 1.117 282 T CA 0.315 62.479 62.100 0.108 0.000 1.034 282 T CB -0.647 68.296 68.868 0.124 0.000 0.968 282 T HN 0.410 nan 8.240 nan 0.000 0.526 283 D N 1.982 122.301 120.400 -0.135 0.000 2.705 283 D HA -0.160 4.479 4.640 -0.000 0.000 0.240 283 D C -0.344 175.896 176.300 -0.101 0.000 1.137 283 D CA 0.912 54.817 54.000 -0.158 0.000 0.677 283 D CB -2.038 38.679 40.800 -0.139 0.000 1.049 283 D HN 0.477 nan 8.370 nan 0.000 0.427 284 D N -1.277 119.091 120.400 -0.052 0.000 2.882 284 D HA -0.213 4.427 4.640 -0.000 0.000 0.229 284 D C 1.140 177.381 176.300 -0.099 0.000 1.167 284 D CA 1.405 55.390 54.000 -0.025 0.000 0.759 284 D CB -1.298 39.500 40.800 -0.004 0.000 1.088 284 D HN 0.533 nan 8.370 nan 0.000 0.425 285 T N -1.453 112.979 114.554 -0.204 0.000 2.833 285 T HA -0.141 4.209 4.350 -0.000 0.000 0.269 285 T C 0.676 175.018 174.700 -0.598 0.000 1.054 285 T CA 1.217 63.044 62.100 -0.455 0.000 1.135 285 T CB 0.061 68.516 68.868 -0.688 0.000 0.869 285 T HN 0.291 nan 8.240 nan 0.000 0.466 286 Y N 0.373 120.677 120.300 0.007 0.000 2.602 286 Y HA 0.499 5.049 4.550 0.000 0.000 0.342 286 Y C 0.646 176.569 175.900 0.038 0.000 1.029 286 Y CA -1.836 56.274 58.100 0.018 0.000 1.080 286 Y CB 0.895 39.366 38.460 0.019 0.000 1.284 286 Y HN -0.120 nan 8.280 nan 0.000 0.485 287 T N -2.474 112.202 114.554 0.203 0.000 2.881 287 T HA 0.261 4.611 4.350 -0.000 0.000 0.278 287 T C 0.997 175.780 174.700 0.140 0.000 0.982 287 T CA -0.714 61.467 62.100 0.136 0.000 0.989 287 T CB 1.424 70.349 68.868 0.096 0.000 1.058 287 T HN 0.694 nan 8.240 nan 0.000 0.529 288 K N 0.676 121.147 120.400 0.118 0.000 2.097 288 K HA -0.053 4.267 4.320 -0.000 0.000 0.206 288 K C 2.048 178.698 176.600 0.083 0.000 1.049 288 K CA 1.487 57.841 56.287 0.111 0.000 0.933 288 K CB -0.427 32.135 32.500 0.103 0.000 0.717 288 K HN 0.475 nan 8.250 nan 0.000 0.442 289 K N 0.945 121.387 120.400 0.070 0.000 2.097 289 K HA -0.087 4.233 4.320 -0.000 0.000 0.206 289 K C 2.058 178.682 176.600 0.040 0.000 1.049 289 K CA 1.703 58.021 56.287 0.051 0.000 0.933 289 K CB -0.142 32.385 32.500 0.045 0.000 0.717 289 K HN 0.438 nan 8.250 nan 0.000 0.442 290 Q N -0.753 119.077 119.800 0.049 0.000 2.046 290 Q HA -0.090 4.250 4.340 -0.000 0.000 0.200 290 Q C 1.969 177.950 176.000 -0.031 0.000 0.975 290 Q CA 1.520 57.333 55.803 0.017 0.000 0.836 290 Q CB -0.020 28.748 28.738 0.050 0.000 0.896 290 Q HN 0.070 nan 8.270 nan 0.000 0.428 291 V N 0.676 120.589 119.914 -0.001 0.000 2.515 291 V HA -0.209 3.911 4.120 -0.000 0.000 0.250 291 V C 1.981 178.061 176.094 -0.022 0.000 1.058 291 V CA 1.121 63.403 62.300 -0.031 0.000 1.064 291 V CB -0.282 31.570 31.823 0.048 0.000 0.675 291 V HN 0.271 nan 8.190 nan 0.000 0.461 292 L N -0.353 120.879 121.223 0.015 0.000 2.095 292 L HA 0.009 4.349 4.340 -0.000 0.000 0.204 292 L C 2.510 179.398 176.870 0.031 0.000 1.080 292 L CA 1.704 56.561 54.840 0.027 0.000 0.759 292 L CB -0.931 41.158 42.059 0.050 0.000 0.914 292 L HN 0.223 nan 8.230 nan 0.000 0.439 293 R N -1.568 118.941 120.500 0.015 0.000 2.115 293 R HA -0.151 4.189 4.340 -0.000 0.000 0.230 293 R C 2.072 178.366 176.300 -0.011 0.000 1.111 293 R CA 1.291 57.393 56.100 0.003 0.000 0.976 293 R CB -0.362 29.923 30.300 -0.025 0.000 0.870 293 R HN 0.215 nan 8.270 nan 0.000 0.445 294 M N 1.371 120.938 119.600 -0.056 0.000 2.229 294 M HA -0.147 4.333 4.480 -0.000 0.000 0.264 294 M C 2.051 178.285 176.300 -0.110 0.000 1.063 294 M CA 1.659 56.896 55.300 -0.106 0.000 1.114 294 M CB -0.082 32.401 32.600 -0.194 0.000 1.387 294 M HN 0.107 nan 8.290 nan 0.000 0.420 295 E N -1.373 118.776 120.200 -0.085 0.000 2.077 295 E HA -0.324 4.026 4.350 -0.000 0.000 0.193 295 E C 2.009 178.560 176.600 -0.082 0.000 0.989 295 E CA 1.806 58.140 56.400 -0.109 0.000 0.800 295 E CB -0.603 29.046 29.700 -0.085 0.000 0.746 295 E HN 0.809 nan 8.360 nan 0.000 0.452 296 H N -0.486 118.520 119.070 -0.107 0.000 2.352 296 H HA -0.154 4.402 4.556 -0.000 0.000 0.299 296 H C 2.156 177.438 175.328 -0.076 0.000 1.097 296 H CA 1.515 57.512 56.048 -0.085 0.000 1.311 296 H CB 0.070 29.815 29.762 -0.028 0.000 1.377 296 H HN 0.270 nan 8.280 nan 0.000 0.504 297 L N -0.045 121.269 121.223 0.152 0.000 2.072 297 L HA -0.091 4.249 4.340 -0.000 0.000 0.205 297 L C 2.270 179.232 176.870 0.154 0.000 1.079 297 L CA 1.065 55.996 54.840 0.153 0.000 0.752 297 L CB -0.527 41.618 42.059 0.144 0.000 0.906 297 L HN 0.217 nan 8.230 nan 0.000 0.436 298 V N -0.420 119.501 119.914 0.012 0.000 2.295 298 V HA -0.299 3.821 4.120 -0.000 0.000 0.246 298 V C 2.583 178.615 176.094 -0.104 0.000 1.049 298 V CA 1.878 64.172 62.300 -0.011 0.000 1.024 298 V CB -0.531 31.129 31.823 -0.272 0.000 0.648 298 V HN 0.404 nan 8.190 nan 0.000 0.447 299 L N -0.500 120.553 121.223 -0.283 0.000 2.043 299 L HA -0.270 4.070 4.340 -0.000 0.000 0.212 299 L C 2.643 179.282 176.870 -0.384 0.000 1.075 299 L CA 1.907 56.394 54.840 -0.589 0.000 0.752 299 L CB -0.581 40.862 42.059 -1.026 0.000 0.891 299 L HN 0.302 nan 8.230 nan 0.000 0.432 300 K N -0.696 119.628 120.400 -0.128 0.000 2.057 300 K HA -0.114 4.206 4.320 -0.000 0.000 0.206 300 K C 2.003 178.616 176.600 0.021 0.000 1.050 300 K CA 1.162 57.465 56.287 0.026 0.000 0.935 300 K CB -0.116 32.452 32.500 0.114 0.000 0.715 300 K HN 0.112 nan 8.250 nan 0.000 0.439 301 V N 1.735 121.666 119.914 0.029 0.000 2.427 301 V HA -0.171 3.949 4.120 -0.000 0.000 0.248 301 V C 1.977 178.059 176.094 -0.022 0.000 1.051 301 V CA 1.382 63.676 62.300 -0.010 0.000 1.048 301 V CB -0.287 31.504 31.823 -0.053 0.000 0.666 301 V HN 0.297 nan 8.190 nan 0.000 0.456 302 L N 0.834 122.038 121.223 -0.031 0.000 2.599 302 L HA 0.038 4.378 4.340 -0.000 0.000 0.230 302 L C 1.361 178.206 176.870 -0.042 0.000 1.141 302 L CA 0.873 55.673 54.840 -0.066 0.000 0.877 302 L CB -1.014 40.946 42.059 -0.165 0.000 1.009 302 L HN 0.719 nan 8.230 nan 0.000 0.447 303 T N -3.579 110.980 114.554 0.007 0.000 3.795 303 T HA -0.328 4.022 4.350 -0.000 0.000 0.370 303 T C 0.407 175.243 174.700 0.226 0.000 0.761 303 T CA 0.621 62.794 62.100 0.122 0.000 1.923 303 T CB -2.752 66.166 68.868 0.082 0.000 1.795 303 T HN 0.374 nan 8.240 nan 0.000 0.762 304 F N -1.185 118.709 119.950 -0.092 0.000 3.048 304 F HA -0.176 4.351 4.527 0.000 0.000 0.287 304 F C 0.676 176.401 175.800 -0.126 0.000 0.796 304 F CA 1.286 59.220 58.000 -0.111 0.000 1.111 304 F CB -1.292 37.666 39.000 -0.071 0.000 1.320 304 F HN 0.509 nan 8.300 nan 0.000 0.430 305 D N 1.923 122.317 120.400 -0.011 0.000 2.517 305 D HA 0.251 4.891 4.640 -0.000 0.000 0.220 305 D C 1.207 177.401 176.300 -0.177 0.000 1.158 305 D CA 0.040 54.013 54.000 -0.046 0.000 0.992 305 D CB 0.250 41.037 40.800 -0.021 0.000 1.058 305 D HN 0.362 nan 8.370 nan 0.000 0.516 306 L N 0.323 121.395 121.223 -0.251 0.000 2.616 306 L HA 0.182 4.522 4.340 -0.000 0.000 0.229 306 L C 1.322 177.884 176.870 -0.513 0.000 1.110 306 L CA 0.021 54.577 54.840 -0.473 0.000 0.884 306 L CB 0.287 42.012 42.059 -0.557 0.000 1.115 306 L HN 0.138 nan 8.230 nan 0.000 0.481 307 A N 1.330 123.936 122.820 -0.356 0.000 3.091 307 A HA 0.590 4.910 4.320 -0.000 0.000 0.264 307 A C 0.585 178.113 177.584 -0.094 0.000 1.673 307 A CA -0.130 51.742 52.037 -0.274 0.000 1.362 307 A CB -0.598 18.449 19.000 0.078 0.000 1.137 307 A HN 0.211 nan 8.150 nan 0.000 0.617 308 A N 2.095 124.867 122.820 -0.080 0.000 2.303 308 A HA 0.769 5.089 4.320 -0.000 0.000 0.317 308 A C -2.747 174.819 177.584 -0.030 0.000 1.149 308 A CA -1.843 50.181 52.037 -0.021 0.000 0.822 308 A CB 0.372 19.396 19.000 0.041 0.000 1.131 308 A HN 0.415 nan 8.150 nan 0.000 0.493 309 P HA 0.316 nan 4.420 nan 0.000 0.271 309 P C -0.055 177.252 177.300 0.011 0.000 1.218 309 P CA 0.208 63.268 63.100 -0.066 0.000 0.780 309 P CB 0.981 32.682 31.700 0.002 0.000 0.901 310 T N -2.146 112.394 114.554 -0.024 0.000 2.888 310 T HA 0.294 4.644 4.350 -0.000 0.000 0.288 310 T C 0.990 175.743 174.700 0.087 0.000 1.063 310 T CA -0.728 61.394 62.100 0.036 0.000 1.010 310 T CB 0.464 69.301 68.868 -0.052 0.000 1.214 310 T HN -0.047 nan 8.240 nan 0.000 0.533 311 V N 1.354 121.318 119.914 0.083 0.000 2.407 311 V HA -0.160 3.960 4.120 -0.000 0.000 0.248 311 V C 2.769 178.772 176.094 -0.151 0.000 1.055 311 V CA 2.538 64.864 62.300 0.043 0.000 1.049 311 V CB -1.261 30.615 31.823 0.089 0.000 0.662 311 V HN 1.007 nan 8.190 nan 0.000 0.455 312 N N -0.019 118.428 118.700 -0.421 0.000 2.120 312 N HA -0.226 4.514 4.740 -0.000 0.000 0.188 312 N C 1.888 177.202 175.510 -0.328 0.000 1.024 312 N CA 1.736 54.525 53.050 -0.435 0.000 0.852 312 N CB -0.156 37.974 38.487 -0.594 0.000 1.003 312 N HN 0.558 nan 8.380 nan 0.000 0.424 313 Q N -1.234 118.384 119.800 -0.304 0.000 2.084 313 Q HA -0.094 4.246 4.340 -0.000 0.000 0.202 313 Q C 1.602 177.309 176.000 -0.488 0.000 0.978 313 Q CA 1.502 57.083 55.803 -0.370 0.000 0.844 313 Q CB -0.162 28.334 28.738 -0.404 0.000 0.898 313 Q HN 0.433 nan 8.270 nan 0.000 0.426 314 F N 0.341 120.069 119.950 -0.370 0.000 2.146 314 F HA -0.165 4.362 4.527 -0.000 0.000 0.298 314 F C 2.008 177.202 175.800 -1.010 0.000 1.096 314 F CA 0.880 58.520 58.000 -0.601 0.000 1.275 314 F CB -0.316 38.344 39.000 -0.566 0.000 1.008 314 F HN 0.026 nan 8.300 nan 0.000 0.480 315 L N -0.775 120.077 121.223 -0.619 0.000 1.989 315 L HA -0.285 4.055 4.340 -0.000 0.000 0.211 315 L C 2.498 178.677 176.870 -1.152 0.000 1.071 315 L CA 1.868 56.201 54.840 -0.844 0.000 0.749 315 L CB -1.064 40.587 42.059 -0.681 0.000 0.890 315 L HN 0.108 nan 8.230 nan 0.000 0.431 316 T N -1.127 112.930 114.554 -0.828 0.000 2.803 316 T HA -0.234 4.116 4.350 -0.000 0.000 0.269 316 T C 1.873 176.406 174.700 -0.278 0.000 1.052 316 T CA 1.320 63.105 62.100 -0.524 0.000 1.136 316 T CB -0.050 68.653 68.868 -0.275 0.000 0.864 316 T HN 0.378 nan 8.240 nan 0.000 0.467 317 Q N -0.660 118.980 119.800 -0.268 0.000 2.049 317 Q HA -0.073 4.267 4.340 -0.000 0.000 0.198 317 Q C 2.099 178.146 176.000 0.078 0.000 0.971 317 Q CA 1.230 56.979 55.803 -0.091 0.000 0.833 317 Q CB -0.175 28.526 28.738 -0.061 0.000 0.896 317 Q HN 0.555 nan 8.270 nan 0.000 0.434 318 Y N -0.574 119.595 120.300 -0.218 0.000 2.274 318 Y HA -0.180 4.370 4.550 -0.000 0.000 0.290 318 Y C 1.951 177.680 175.900 -0.285 0.000 1.145 318 Y CA 0.380 58.265 58.100 -0.358 0.000 1.203 318 Y CB -0.696 37.431 38.460 -0.554 0.000 0.984 318 Y HN 0.121 nan 8.280 nan 0.000 0.533 319 F N -0.463 119.418 119.950 -0.115 0.000 2.408 319 F HA -0.108 4.419 4.527 -0.000 0.000 0.300 319 F C 2.036 177.883 175.800 0.079 0.000 1.090 319 F CA 0.181 58.166 58.000 -0.026 0.000 1.427 319 F CB -1.374 37.656 39.000 0.050 0.000 1.070 319 F HN 0.057 nan 8.300 nan 0.000 0.549 320 L N -0.472 120.917 121.223 0.276 0.000 2.456 320 L HA -0.140 4.200 4.340 -0.000 0.000 0.224 320 L C 0.202 177.112 176.870 0.067 0.000 1.148 320 L CA 0.818 55.753 54.840 0.159 0.000 0.825 320 L CB -0.717 41.421 42.059 0.131 0.000 0.937 320 L HN 0.229 nan 8.230 nan 0.000 0.450 321 H N 0.141 119.264 119.070 0.088 0.000 2.786 321 H HA 0.369 4.925 4.556 -0.000 0.000 0.284 321 H C -0.317 175.200 175.328 0.316 0.000 1.104 321 H CA -0.381 55.723 56.048 0.094 0.000 1.339 321 H CB 0.704 30.451 29.762 -0.024 0.000 1.427 321 H HN 0.187 nan 8.280 nan 0.000 0.497 322 Q N 1.953 122.022 119.800 0.449 0.000 1.609 322 Q HA -0.058 4.282 4.340 -0.000 0.000 0.137 322 Q C 0.394 176.484 176.000 0.150 0.000 0.597 322 Q CA 0.051 56.049 55.803 0.324 0.000 0.800 322 Q CB -0.627 28.377 28.738 0.443 0.000 1.242 322 Q HN 0.615 nan 8.270 nan 0.000 0.349 323 Q N -0.054 119.802 119.800 0.093 0.000 2.365 323 Q HA -0.222 4.118 4.340 -0.000 0.000 0.418 323 Q C -1.647 174.373 176.000 0.033 0.000 0.738 323 Q CA 2.593 58.426 55.803 0.050 0.000 0.990 323 Q CB -2.288 26.465 28.738 0.025 0.000 1.967 323 Q HN 0.569 nan 8.270 nan 0.000 0.954 324 P HA 0.195 nan 4.420 nan 0.000 0.262 324 P C -1.493 175.815 177.300 0.013 0.000 1.182 324 P CA 0.897 64.003 63.100 0.009 0.000 0.761 324 P CB 0.576 32.276 31.700 -0.000 0.000 0.795 325 A N 3.308 126.137 122.820 0.014 0.000 2.545 325 A HA 0.042 4.362 4.320 -0.000 0.000 0.253 325 A C 0.595 178.162 177.584 -0.028 0.000 1.074 325 A CA -0.042 52.001 52.037 0.011 0.000 0.760 325 A CB -0.597 18.414 19.000 0.017 0.000 1.005 325 A HN 0.573 nan 8.150 nan 0.000 0.506 326 N N 2.574 121.247 118.700 -0.045 0.000 2.462 326 N HA 0.103 4.843 4.740 -0.000 0.000 0.242 326 N C 0.813 176.235 175.510 -0.147 0.000 1.010 326 N CA -0.469 52.529 53.050 -0.086 0.000 0.939 326 N CB 0.639 39.083 38.487 -0.071 0.000 1.127 326 N HN 0.545 nan 8.380 nan 0.000 0.509 327 C N 3.046 122.238 119.300 -0.181 0.000 2.410 327 C HA -0.055 4.405 4.460 -0.000 0.000 0.281 327 C C 2.344 177.167 174.990 -0.278 0.000 1.318 327 C CA 0.599 59.474 59.018 -0.237 0.000 1.776 327 C CB -0.338 27.197 27.740 -0.341 0.000 1.942 327 C HN 0.713 nan 8.230 nan 0.000 0.508 328 K N 0.154 120.386 120.400 -0.281 0.000 2.076 328 K HA -0.038 4.281 4.320 -0.000 0.000 0.204 328 K C 1.947 178.503 176.600 -0.073 0.000 1.051 328 K CA 0.917 57.108 56.287 -0.160 0.000 0.949 328 K CB -0.220 32.202 32.500 -0.130 0.000 0.726 328 K HN 0.323 nan 8.250 nan 0.000 0.443 329 V N 1.912 121.763 119.914 -0.105 0.000 2.407 329 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 329 V C 1.976 178.019 176.094 -0.086 0.000 1.055 329 V CA 1.747 63.996 62.300 -0.084 0.000 1.049 329 V CB -0.379 31.387 31.823 -0.095 0.000 0.662 329 V HN 0.335 nan 8.190 nan 0.000 0.455 330 E N -0.180 119.879 120.200 -0.235 0.000 2.028 330 E HA -0.142 4.208 4.350 -0.000 0.000 0.190 330 E C 2.482 179.095 176.600 0.022 0.000 0.984 330 E CA 1.410 57.499 56.400 -0.519 0.000 0.800 330 E CB -0.193 29.074 29.700 -0.722 0.000 0.758 330 E HN 0.475 nan 8.360 nan 0.000 0.448 331 S N 1.104 116.892 115.700 0.146 0.000 2.359 331 S HA -0.160 4.310 4.470 -0.000 0.000 0.224 331 S C 1.921 176.663 174.600 0.236 0.000 1.035 331 S CA 0.822 59.238 58.200 0.359 0.000 1.018 331 S CB -0.225 63.268 63.200 0.488 0.000 0.876 331 S HN 0.144 nan 8.310 nan 0.000 0.448 332 L N 1.745 123.042 121.223 0.124 0.000 2.083 332 L HA 0.048 4.388 4.340 -0.000 0.000 0.209 332 L C 2.226 179.145 176.870 0.082 0.000 1.083 332 L CA 1.792 56.663 54.840 0.052 0.000 0.752 332 L CB -0.943 41.123 42.059 0.013 0.000 0.899 332 L HN 0.235 nan 8.230 nan 0.000 0.433 333 A N -0.582 122.342 122.820 0.174 0.000 1.930 333 A HA -0.167 4.152 4.320 -0.000 0.000 0.217 333 A C 2.186 179.902 177.584 0.219 0.000 1.175 333 A CA 1.834 54.039 52.037 0.280 0.000 0.627 333 A CB -0.462 18.923 19.000 0.642 0.000 0.815 333 A HN 0.529 nan 8.150 nan 0.000 0.443 334 M N -1.801 117.947 119.600 0.246 0.000 2.132 334 M HA -0.059 4.421 4.480 -0.000 0.000 0.263 334 M C 2.207 178.436 176.300 -0.118 0.000 1.065 334 M CA 1.442 56.833 55.300 0.152 0.000 1.122 334 M CB -0.935 31.832 32.600 0.278 0.000 1.365 334 M HN 0.462 nan 8.290 nan 0.000 0.411 335 F N 2.355 121.953 119.950 -0.588 0.000 2.065 335 F HA -0.224 4.303 4.527 -0.000 0.000 0.298 335 F C 2.015 177.518 175.800 -0.495 0.000 1.112 335 F CA 1.726 59.163 58.000 -0.939 0.000 1.212 335 F CB -0.608 37.903 39.000 -0.815 0.000 0.975 335 F HN -0.026 nan 8.300 nan 0.000 0.476 336 L N -0.278 120.710 121.223 -0.392 0.000 2.083 336 L HA -0.115 4.225 4.340 -0.000 0.000 0.209 336 L C 2.788 179.436 176.870 -0.369 0.000 1.083 336 L CA 1.313 55.869 54.840 -0.473 0.000 0.752 336 L CB -1.566 40.319 42.059 -0.291 0.000 0.899 336 L HN 0.346 nan 8.230 nan 0.000 0.433 337 G N -0.763 107.921 108.800 -0.193 0.000 2.421 337 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.217 337 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.217 337 G C 1.482 176.304 174.900 -0.129 0.000 1.143 337 G CA 0.463 45.495 45.100 -0.114 0.000 0.784 337 G HN 0.394 nan 8.290 nan 0.000 0.541 338 E N 0.010 120.114 120.200 -0.160 0.000 2.106 338 E HA -0.010 4.340 4.350 -0.000 0.000 0.192 338 E C 2.426 178.830 176.600 -0.327 0.000 0.984 338 E CA 0.368 56.643 56.400 -0.208 0.000 0.806 338 E CB -0.169 29.459 29.700 -0.120 0.000 0.750 338 E HN 0.425 nan 8.360 nan 0.000 0.458 339 L N 0.807 121.744 121.223 -0.477 0.000 2.191 339 L HA -0.150 4.190 4.340 -0.000 0.000 0.212 339 L C 2.630 179.250 176.870 -0.416 0.000 1.103 339 L CA 1.192 55.744 54.840 -0.480 0.000 0.769 339 L CB -0.511 41.201 42.059 -0.579 0.000 0.908 339 L HN 0.233 nan 8.230 nan 0.000 0.438 340 S N -0.128 115.263 115.700 -0.515 0.000 2.481 340 S HA -0.078 4.392 4.470 -0.000 0.000 0.231 340 S C 1.869 176.311 174.600 -0.263 0.000 0.996 340 S CA 0.515 58.301 58.200 -0.691 0.000 0.942 340 S CB -0.372 62.321 63.200 -0.846 0.000 0.768 340 S HN 0.407 nan 8.310 nan 0.000 0.520 341 L N 0.699 121.797 121.223 -0.209 0.000 2.093 341 L HA -0.025 4.315 4.340 -0.000 0.000 0.208 341 L C 2.471 179.309 176.870 -0.053 0.000 1.085 341 L CA 0.788 55.549 54.840 -0.132 0.000 0.755 341 L CB -0.589 41.337 42.059 -0.223 0.000 0.904 341 L HN 0.303 nan 8.230 nan 0.000 0.435 342 I N -0.420 120.105 120.570 -0.074 0.000 2.226 342 I HA -0.194 3.976 4.170 -0.000 0.000 0.245 342 I C 0.437 176.595 176.117 0.068 0.000 1.100 342 I CA 1.329 62.614 61.300 -0.024 0.000 1.374 342 I CB -0.838 37.085 38.000 -0.129 0.000 1.057 342 I HN 0.221 nan 8.210 nan 0.000 0.413 343 D N 1.360 121.840 120.400 0.134 0.000 2.443 343 D HA 0.358 4.998 4.640 -0.000 0.000 0.221 343 D C 1.121 177.540 176.300 0.198 0.000 1.097 343 D CA 0.014 54.138 54.000 0.206 0.000 0.865 343 D CB 1.804 42.782 40.800 0.296 0.000 1.034 343 D HN 0.048 nan 8.370 nan 0.000 0.511 344 A N 2.230 125.107 122.820 0.095 0.000 2.015 344 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 344 A C 1.137 178.707 177.584 -0.023 0.000 1.163 344 A CA 0.864 52.929 52.037 0.047 0.000 0.646 344 A CB 0.143 19.139 19.000 -0.008 0.000 0.806 344 A HN 0.293 nan 8.150 nan 0.000 0.448 345 D N -0.686 119.687 120.400 -0.044 0.000 2.557 345 D HA 0.276 4.916 4.640 -0.000 0.000 0.236 345 D C -1.884 174.321 176.300 -0.158 0.000 1.154 345 D CA -1.553 52.383 54.000 -0.106 0.000 0.985 345 D CB 1.044 41.792 40.800 -0.088 0.000 1.010 345 D HN 0.256 nan 8.370 nan 0.000 0.516 346 P HA 0.041 nan 4.420 nan 0.000 0.280 346 P C 0.965 178.052 177.300 -0.354 0.000 1.204 346 P CA -0.008 62.852 63.100 -0.400 0.000 0.908 346 P CB 0.406 31.832 31.700 -0.456 0.000 1.326 347 Y N 0.263 120.617 120.300 0.090 0.000 2.403 347 Y HA -0.070 4.480 4.550 -0.000 0.000 0.291 347 Y C 2.241 178.186 175.900 0.075 0.000 1.143 347 Y CA 0.497 58.694 58.100 0.161 0.000 1.257 347 Y CB -1.340 37.187 38.460 0.112 0.000 0.984 347 Y HN -0.123 nan 8.280 nan 0.000 0.550 348 L N 0.365 121.648 121.223 0.099 0.000 2.265 348 L HA -0.157 4.183 4.340 -0.000 0.000 0.215 348 L C 2.055 178.904 176.870 -0.035 0.000 1.117 348 L CA 1.579 56.448 54.840 0.048 0.000 0.782 348 L CB -0.470 41.599 42.059 0.017 0.000 0.914 348 L HN 0.075 nan 8.230 nan 0.000 0.441 349 K N -1.855 118.435 120.400 -0.184 0.000 2.296 349 K HA -0.060 4.260 4.320 -0.000 0.000 0.200 349 K C -0.267 176.155 176.600 -0.296 0.000 1.048 349 K CA 0.409 56.500 56.287 -0.326 0.000 0.966 349 K CB 0.108 32.197 32.500 -0.685 0.000 0.754 349 K HN 0.150 nan 8.250 nan 0.000 0.466 350 Y N 0.459 120.765 120.300 0.009 0.000 2.387 350 Y HA 0.257 4.807 4.550 -0.000 0.000 0.330 350 Y C 0.461 176.357 175.900 -0.006 0.000 1.133 350 Y CA -1.008 57.087 58.100 -0.009 0.000 1.152 350 Y CB 0.732 39.199 38.460 0.012 0.000 1.215 350 Y HN -0.199 nan 8.280 nan 0.000 0.466 351 L N 4.331 125.630 121.223 0.126 0.000 2.452 351 L HA 0.124 4.464 4.340 -0.000 0.000 0.267 351 L C -1.303 175.579 176.870 0.020 0.000 1.188 351 L CA -1.546 53.323 54.840 0.048 0.000 0.821 351 L CB 0.514 42.570 42.059 -0.004 0.000 1.102 351 L HN 0.484 nan 8.230 nan 0.000 0.470 352 P HA -0.159 nan 4.420 nan 0.000 0.218 352 P C 1.428 178.624 177.300 -0.173 0.000 1.148 352 P CA 1.319 64.426 63.100 0.012 0.000 0.822 352 P CB 0.068 31.862 31.700 0.156 0.000 0.784 353 S N -1.278 114.101 115.700 -0.535 0.000 2.402 353 S HA -0.073 4.397 4.470 -0.000 0.000 0.229 353 S C 2.029 176.582 174.600 -0.079 0.000 1.021 353 S CA 1.042 58.813 58.200 -0.716 0.000 0.974 353 S CB -1.628 60.983 63.200 -0.981 0.000 0.800 353 S HN -0.028 nan 8.310 nan 0.000 0.484 354 V N 2.076 121.894 119.914 -0.160 0.000 2.453 354 V HA -0.016 4.104 4.120 -0.000 0.000 0.247 354 V C 2.372 178.335 176.094 -0.217 0.000 1.048 354 V CA 1.303 63.413 62.300 -0.316 0.000 1.049 354 V CB -0.673 30.928 31.823 -0.371 0.000 0.672 354 V HN 0.465 nan 8.190 nan 0.000 0.457 355 I N 0.594 121.090 120.570 -0.123 0.000 2.179 355 I HA -0.254 3.916 4.170 -0.000 0.000 0.242 355 I C 2.701 178.794 176.117 -0.040 0.000 1.088 355 I CA 1.579 62.819 61.300 -0.100 0.000 1.357 355 I CB -0.612 37.368 38.000 -0.035 0.000 1.051 355 I HN 0.300 nan 8.210 nan 0.000 0.409 356 A N 0.995 123.831 122.820 0.026 0.000 1.908 356 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 356 A C 2.432 180.220 177.584 0.341 0.000 1.181 356 A CA 2.009 54.120 52.037 0.124 0.000 0.627 356 A CB -1.450 17.551 19.000 0.002 0.000 0.818 356 A HN 0.474 nan 8.150 nan 0.000 0.445 357 G N -0.497 108.500 108.800 0.328 0.000 2.433 357 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.216 357 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.216 357 G C 1.808 176.676 174.900 -0.055 0.000 1.186 357 G CA 1.647 46.784 45.100 0.062 0.000 0.779 357 G HN 0.842 nan 8.290 nan 0.000 0.543 358 A N 1.332 124.061 122.820 -0.152 0.000 1.892 358 A HA 0.101 4.421 4.320 -0.000 0.000 0.218 358 A C 2.842 180.453 177.584 0.046 0.000 1.188 358 A CA 2.751 54.726 52.037 -0.102 0.000 0.631 358 A CB -0.986 17.915 19.000 -0.164 0.000 0.822 358 A HN 0.966 nan 8.150 nan 0.000 0.447 359 A N -1.800 121.068 122.820 0.079 0.000 1.972 359 A HA -0.022 4.298 4.320 -0.000 0.000 0.219 359 A C 2.020 179.762 177.584 0.264 0.000 1.169 359 A CA 1.676 53.782 52.037 0.115 0.000 0.635 359 A CB -0.619 18.439 19.000 0.097 0.000 0.810 359 A HN 0.653 nan 8.150 nan 0.000 0.446 360 F N -0.094 120.006 119.950 0.250 0.000 2.128 360 F HA -0.047 4.480 4.527 -0.000 0.000 0.295 360 F C 2.161 178.161 175.800 0.334 0.000 1.100 360 F CA 1.810 60.041 58.000 0.386 0.000 1.260 360 F CB -0.732 38.631 39.000 0.605 0.000 1.009 360 F HN 0.483 nan 8.300 nan 0.000 0.476 361 H N -0.014 119.155 119.070 0.164 0.000 2.265 361 H HA -0.213 4.343 4.556 -0.000 0.000 0.295 361 H C 2.180 177.525 175.328 0.028 0.000 1.084 361 H CA 2.567 58.657 56.048 0.070 0.000 1.261 361 H CB -0.819 28.965 29.762 0.036 0.000 1.360 361 H HN 0.264 nan 8.280 nan 0.000 0.487 362 L N 0.468 121.665 121.223 -0.043 0.000 2.043 362 L HA -0.152 4.188 4.340 -0.000 0.000 0.212 362 L C 2.441 179.292 176.870 -0.031 0.000 1.075 362 L CA 2.249 57.080 54.840 -0.016 0.000 0.752 362 L CB -1.422 40.686 42.059 0.082 0.000 0.891 362 L HN 0.474 nan 8.230 nan 0.000 0.432 363 A N -1.309 121.479 122.820 -0.054 0.000 1.897 363 A HA -0.120 4.199 4.320 -0.000 0.000 0.215 363 A C 2.191 179.696 177.584 -0.131 0.000 1.181 363 A CA 1.464 53.468 52.037 -0.056 0.000 0.620 363 A CB -0.838 18.162 19.000 -0.001 0.000 0.821 363 A HN 0.430 nan 8.150 nan 0.000 0.443 364 L N -1.455 119.606 121.223 -0.271 0.000 1.989 364 L HA -0.167 4.173 4.340 -0.000 0.000 0.211 364 L C 2.311 179.077 176.870 -0.172 0.000 1.071 364 L CA 2.328 56.997 54.840 -0.285 0.000 0.749 364 L CB -1.036 40.767 42.059 -0.427 0.000 0.890 364 L HN 0.541 nan 8.230 nan 0.000 0.431 365 Y N -0.060 120.034 120.300 -0.344 0.000 2.165 365 Y HA -0.268 4.281 4.550 -0.000 0.000 0.286 365 Y C 2.464 178.286 175.900 -0.131 0.000 1.155 365 Y CA 2.292 60.230 58.100 -0.269 0.000 1.164 365 Y CB -0.792 37.415 38.460 -0.422 0.000 0.978 365 Y HN 0.225 nan 8.280 nan 0.000 0.513 366 T N -0.514 113.934 114.554 -0.176 0.000 2.674 366 T HA -0.163 4.187 4.350 -0.000 0.000 0.265 366 T C 2.011 176.613 174.700 -0.164 0.000 1.039 366 T CA 2.042 64.056 62.100 -0.143 0.000 1.150 366 T CB -0.707 68.213 68.868 0.087 0.000 0.864 366 T HN 0.195 nan 8.240 nan 0.000 0.427 367 V N 1.420 121.262 119.914 -0.119 0.000 2.591 367 V HA -0.011 4.109 4.120 -0.000 0.000 0.249 367 V C 2.437 178.461 176.094 -0.117 0.000 1.053 367 V CA 1.821 64.063 62.300 -0.097 0.000 1.068 367 V CB -0.510 31.267 31.823 -0.077 0.000 0.689 367 V HN 0.764 nan 8.190 nan 0.000 0.462 368 T N -4.882 109.589 114.554 -0.139 0.000 3.130 368 T HA 0.366 4.716 4.350 -0.000 0.000 0.288 368 T C 1.467 176.095 174.700 -0.119 0.000 0.936 368 T CA 0.974 63.009 62.100 -0.108 0.000 0.897 368 T CB 0.923 69.747 68.868 -0.074 0.000 1.178 368 T HN 0.840 nan 8.240 nan 0.000 0.543 369 G N 1.678 110.354 108.800 -0.205 0.000 2.189 369 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.267 369 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.267 369 G C -0.015 174.936 174.900 0.085 0.000 0.975 369 G CA 0.550 45.556 45.100 -0.156 0.000 0.644 369 G HN 0.742 nan 8.290 nan 0.000 0.537 370 Q N 0.082 119.914 119.800 0.053 0.000 2.317 370 Q HA 0.656 4.996 4.340 -0.000 0.000 0.229 370 Q C 0.035 176.118 176.000 0.138 0.000 0.984 370 Q CA 0.068 55.926 55.803 0.092 0.000 0.911 370 Q CB 1.291 30.048 28.738 0.032 0.000 1.217 370 Q HN 0.219 nan 8.270 nan 0.000 0.501 371 S N -0.265 115.547 115.700 0.187 0.000 2.689 371 S HA 0.264 4.734 4.470 -0.000 0.000 0.306 371 S C -1.298 173.539 174.600 0.394 0.000 1.104 371 S CA -0.791 57.623 58.200 0.356 0.000 0.973 371 S CB 0.718 64.113 63.200 0.324 0.000 1.121 371 S HN 0.629 nan 8.310 nan 0.000 0.523 372 W N 5.615 127.163 121.300 0.413 0.000 2.639 372 W HA -0.004 4.656 4.660 -0.000 0.000 0.361 372 W C -2.501 174.097 176.519 0.131 0.000 1.204 372 W CA -0.766 56.713 57.345 0.224 0.000 1.221 372 W CB 0.067 29.567 29.460 0.067 0.000 1.261 372 W HN 0.353 nan 8.180 nan 0.000 0.586 373 P HA -0.072 nan 4.420 nan 0.000 0.272 373 P C 0.270 177.372 177.300 -0.329 0.000 1.223 373 P CA 0.356 63.357 63.100 -0.166 0.000 0.784 373 P CB 0.936 32.596 31.700 -0.067 0.000 0.923 374 E N 1.703 121.802 120.200 -0.168 0.000 2.204 374 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 374 E C 1.690 178.194 176.600 -0.161 0.000 0.990 374 E CA 1.904 58.222 56.400 -0.138 0.000 0.821 374 E CB -0.583 29.085 29.700 -0.054 0.000 0.750 374 E HN 0.462 nan 8.360 nan 0.000 0.477 375 S N -0.253 115.365 115.700 -0.138 0.000 2.371 375 S HA -0.104 4.366 4.470 -0.000 0.000 0.224 375 S C 2.045 176.479 174.600 -0.276 0.000 1.029 375 S CA 0.990 59.160 58.200 -0.050 0.000 0.978 375 S CB -0.510 62.804 63.200 0.190 0.000 0.833 375 S HN 0.310 nan 8.310 nan 0.000 0.466 376 L N 0.547 121.408 121.223 -0.602 0.000 2.093 376 L HA 0.053 4.393 4.340 -0.000 0.000 0.208 376 L C 2.501 179.000 176.870 -0.619 0.000 1.085 376 L CA 0.917 55.178 54.840 -0.965 0.000 0.755 376 L CB -0.650 40.383 42.059 -1.711 0.000 0.904 376 L HN 0.255 nan 8.230 nan 0.000 0.435 377 I N -0.279 119.997 120.570 -0.491 0.000 2.208 377 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 377 I C 2.769 178.837 176.117 -0.082 0.000 1.097 377 I CA 1.443 62.694 61.300 -0.082 0.000 1.363 377 I CB -0.250 37.750 38.000 0.000 0.000 1.051 377 I HN 0.154 nan 8.210 nan 0.000 0.413 378 R N 0.228 120.653 120.500 -0.125 0.000 2.073 378 R HA -0.141 4.199 4.340 -0.000 0.000 0.229 378 R C 2.339 178.581 176.300 -0.097 0.000 1.120 378 R CA 1.059 57.113 56.100 -0.076 0.000 0.967 378 R CB -0.307 29.962 30.300 -0.051 0.000 0.862 378 R HN 0.289 nan 8.270 nan 0.000 0.436 379 K N 0.596 120.892 120.400 -0.173 0.000 2.026 379 K HA -0.129 4.191 4.320 -0.000 0.000 0.208 379 K C 1.853 178.332 176.600 -0.202 0.000 1.048 379 K CA 1.992 58.149 56.287 -0.216 0.000 0.929 379 K CB 0.042 32.320 32.500 -0.370 0.000 0.713 379 K HN 0.273 nan 8.250 nan 0.000 0.439 380 T N -4.076 110.355 114.554 -0.205 0.000 3.051 380 T HA 0.195 4.545 4.350 -0.000 0.000 0.255 380 T C 1.366 175.855 174.700 -0.351 0.000 1.085 380 T CA 0.630 62.589 62.100 -0.236 0.000 1.109 380 T CB 0.431 69.138 68.868 -0.269 0.000 0.921 380 T HN 0.395 nan 8.240 nan 0.000 0.488 381 G N 0.761 109.474 108.800 -0.144 0.000 2.179 381 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.260 381 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.260 381 G C -0.285 174.673 174.900 0.096 0.000 0.977 381 G CA 0.176 45.250 45.100 -0.043 0.000 0.641 381 G HN 0.600 nan 8.290 nan 0.000 0.533 382 Y N 1.552 121.955 120.300 0.171 0.000 2.342 382 Y HA 0.647 5.197 4.550 -0.000 0.000 0.334 382 Y C 1.041 177.104 175.900 0.272 0.000 1.067 382 Y CA -0.922 57.258 58.100 0.133 0.000 1.128 382 Y CB 1.448 39.919 38.460 0.018 0.000 1.200 382 Y HN 0.316 nan 8.280 nan 0.000 0.464 383 T N -0.815 113.896 114.554 0.262 0.000 2.950 383 T HA 0.324 4.674 4.350 -0.000 0.000 0.288 383 T C 0.789 175.473 174.700 -0.027 0.000 1.035 383 T CA -0.824 61.397 62.100 0.201 0.000 1.028 383 T CB 1.346 70.280 68.868 0.110 0.000 1.109 383 T HN 0.385 nan 8.240 nan 0.000 0.514 384 L N 0.664 121.860 121.223 -0.046 0.000 2.081 384 L HA -0.017 4.323 4.340 -0.000 0.000 0.212 384 L C 2.585 179.337 176.870 -0.197 0.000 1.080 384 L CA 1.803 56.495 54.840 -0.247 0.000 0.754 384 L CB -1.357 40.567 42.059 -0.224 0.000 0.893 384 L HN 0.952 nan 8.230 nan 0.000 0.433 385 E N -0.275 119.863 120.200 -0.103 0.000 2.013 385 E HA -0.240 4.110 4.350 -0.000 0.000 0.202 385 E C 2.372 178.907 176.600 -0.108 0.000 1.018 385 E CA 2.068 58.418 56.400 -0.083 0.000 0.834 385 E CB -0.450 29.227 29.700 -0.039 0.000 0.770 385 E HN 0.558 nan 8.360 nan 0.000 0.459 386 S N -0.214 115.432 115.700 -0.090 0.000 2.440 386 S HA -0.168 4.302 4.470 -0.000 0.000 0.240 386 S C 1.887 176.343 174.600 -0.240 0.000 1.014 386 S CA 1.354 59.481 58.200 -0.122 0.000 0.980 386 S CB -0.507 62.659 63.200 -0.057 0.000 0.775 386 S HN 0.333 nan 8.310 nan 0.000 0.499 387 L N 0.541 121.573 121.223 -0.319 0.000 2.591 387 L HA 0.252 4.592 4.340 -0.000 0.000 0.228 387 L C 2.483 179.176 176.870 -0.297 0.000 1.133 387 L CA 0.227 54.827 54.840 -0.400 0.000 0.880 387 L CB -0.274 41.454 42.059 -0.552 0.000 1.033 387 L HN 0.289 nan 8.230 nan 0.000 0.450 388 K N 1.165 121.438 120.400 -0.212 0.000 2.009 388 K HA -0.165 4.155 4.320 -0.000 0.000 0.210 388 K C -0.488 176.043 176.600 -0.114 0.000 1.049 388 K CA 1.553 57.748 56.287 -0.153 0.000 0.929 388 K CB -0.699 31.737 32.500 -0.107 0.000 0.714 388 K HN 0.131 nan 8.250 nan 0.000 0.440 389 P HA -0.222 nan 4.420 nan 0.000 0.214 389 P C 1.628 178.876 177.300 -0.086 0.000 1.169 389 P CA 1.292 64.382 63.100 -0.017 0.000 0.908 389 P CB -0.173 31.570 31.700 0.072 0.000 0.791 390 C N -1.193 117.903 119.300 -0.339 0.000 2.429 390 C HA -0.079 4.381 4.460 -0.000 0.000 0.277 390 C C 2.524 177.331 174.990 -0.305 0.000 1.262 390 C CA 0.574 59.150 59.018 -0.737 0.000 1.733 390 C CB -2.009 25.086 27.740 -1.075 0.000 2.010 390 C HN 0.104 nan 8.230 nan 0.000 0.483 391 L N 1.014 122.111 121.223 -0.210 0.000 2.156 391 L HA -0.001 4.339 4.340 -0.000 0.000 0.208 391 L C 2.344 179.226 176.870 0.020 0.000 1.095 391 L CA 1.980 56.771 54.840 -0.082 0.000 0.770 391 L CB -0.686 41.298 42.059 -0.125 0.000 0.914 391 L HN 0.299 nan 8.230 nan 0.000 0.439 392 M N -1.208 118.399 119.600 0.012 0.000 2.132 392 M HA -0.143 4.337 4.480 -0.000 0.000 0.263 392 M C 1.785 178.149 176.300 0.107 0.000 1.065 392 M CA 1.292 56.641 55.300 0.082 0.000 1.122 392 M CB -1.293 31.335 32.600 0.048 0.000 1.365 392 M HN 0.195 nan 8.290 nan 0.000 0.411 393 D N 0.945 121.390 120.400 0.074 0.000 2.097 393 D HA -0.123 4.517 4.640 -0.000 0.000 0.195 393 D C 2.119 178.548 176.300 0.215 0.000 0.989 393 D CA 1.031 55.087 54.000 0.094 0.000 0.827 393 D CB -0.374 40.440 40.800 0.024 0.000 0.966 393 D HN 0.188 nan 8.370 nan 0.000 0.456 394 L N 0.287 121.650 121.223 0.232 0.000 2.093 394 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 394 L C 2.225 179.242 176.870 0.246 0.000 1.085 394 L CA 1.679 56.655 54.840 0.227 0.000 0.755 394 L CB -0.613 41.498 42.059 0.088 0.000 0.904 394 L HN 0.069 nan 8.230 nan 0.000 0.435 395 H N -1.364 117.787 119.070 0.136 0.000 2.389 395 H HA -0.112 4.444 4.556 -0.000 0.000 0.299 395 H C 2.097 177.520 175.328 0.158 0.000 1.081 395 H CA 1.579 57.734 56.048 0.178 0.000 1.345 395 H CB 0.124 29.966 29.762 0.134 0.000 1.393 395 H HN 0.287 nan 8.280 nan 0.000 0.520 396 Q N -0.279 119.564 119.800 0.072 0.000 2.124 396 Q HA -0.093 4.247 4.340 -0.000 0.000 0.202 396 Q C 2.276 178.312 176.000 0.061 0.000 0.977 396 Q CA 1.833 57.628 55.803 -0.015 0.000 0.850 396 Q CB -0.621 28.127 28.738 0.016 0.000 0.901 396 Q HN 0.522 nan 8.270 nan 0.000 0.429 397 T N 0.345 114.991 114.554 0.153 0.000 2.857 397 T HA -0.129 4.221 4.350 -0.000 0.000 0.266 397 T C 1.457 176.264 174.700 0.177 0.000 1.048 397 T CA 0.973 63.174 62.100 0.169 0.000 1.139 397 T CB -0.303 68.691 68.868 0.209 0.000 0.874 397 T HN 0.264 nan 8.240 nan 0.000 0.455 398 Y N 1.772 122.094 120.300 0.036 0.000 2.200 398 Y HA 0.049 4.599 4.550 -0.000 0.000 0.290 398 Y C 1.915 177.852 175.900 0.061 0.000 1.137 398 Y CA 0.558 58.695 58.100 0.061 0.000 1.163 398 Y CB -0.807 37.729 38.460 0.128 0.000 0.988 398 Y HN 0.147 nan 8.280 nan 0.000 0.518 399 L N 0.019 121.247 121.223 0.008 0.000 2.046 399 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 399 L C 1.980 178.830 176.870 -0.033 0.000 1.077 399 L CA 1.727 56.490 54.840 -0.127 0.000 0.747 399 L CB -0.382 41.539 42.059 -0.230 0.000 0.896 399 L HN 0.039 nan 8.230 nan 0.000 0.432 400 K N -0.215 120.199 120.400 0.023 0.000 2.476 400 K HA 0.146 4.466 4.320 -0.000 0.000 0.196 400 K C 1.817 178.485 176.600 0.112 0.000 1.025 400 K CA 0.363 56.682 56.287 0.054 0.000 1.138 400 K CB 0.182 32.716 32.500 0.056 0.000 0.860 400 K HN 0.209 nan 8.250 nan 0.000 0.515 401 A N 2.665 125.570 122.820 0.141 0.000 1.877 401 A HA -0.085 4.235 4.320 -0.000 0.000 0.216 401 A C -0.574 177.114 177.584 0.173 0.000 1.186 401 A CA 1.083 53.226 52.037 0.176 0.000 0.620 401 A CB -1.214 17.918 19.000 0.220 0.000 0.822 401 A HN 0.159 nan 8.150 nan 0.000 0.443 402 P HA -0.102 nan 4.420 nan 0.000 0.225 402 P C 0.878 178.238 177.300 0.101 0.000 1.148 402 P CA 1.036 64.206 63.100 0.116 0.000 0.779 402 P CB 0.034 31.785 31.700 0.086 0.000 0.780 403 Q N -2.408 117.450 119.800 0.096 0.000 2.376 403 Q HA 0.013 4.353 4.340 -0.000 0.000 0.206 403 Q C 0.896 176.944 176.000 0.080 0.000 0.921 403 Q CA 0.262 56.107 55.803 0.070 0.000 0.911 403 Q CB -1.051 27.711 28.738 0.040 0.000 1.032 403 Q HN 0.438 nan 8.270 nan 0.000 0.510 404 H N -0.018 119.078 119.070 0.043 0.000 3.038 404 H HA 0.015 4.571 4.556 -0.000 0.000 0.338 404 H C 0.964 176.316 175.328 0.040 0.000 1.041 404 H CA 0.789 56.861 56.048 0.041 0.000 1.394 404 H CB 1.004 30.793 29.762 0.046 0.000 1.357 404 H HN 0.203 nan 8.280 nan 0.000 0.600 405 A N 4.722 127.506 122.820 -0.060 0.000 1.978 405 A HA -0.168 4.152 4.320 -0.000 0.000 0.220 405 A C 1.038 178.756 177.584 0.225 0.000 1.170 405 A CA 1.073 53.157 52.037 0.078 0.000 0.636 405 A CB -0.017 18.980 19.000 -0.005 0.000 0.810 405 A HN 0.699 nan 8.150 nan 0.000 0.448 406 Q N -0.449 119.645 119.800 0.490 0.000 2.256 406 Q HA 0.439 4.779 4.340 -0.000 0.000 0.254 406 Q C 0.246 176.330 176.000 0.140 0.000 0.916 406 Q CA 0.021 55.967 55.803 0.239 0.000 0.932 406 Q CB 1.352 30.192 28.738 0.171 0.000 1.207 406 Q HN 0.363 nan 8.270 nan 0.000 0.426 407 Q N 0.433 120.299 119.800 0.109 0.000 2.140 407 Q HA 0.170 4.510 4.340 -0.000 0.000 0.227 407 Q C 0.587 176.646 176.000 0.098 0.000 0.798 407 Q CA 0.123 55.989 55.803 0.104 0.000 0.987 407 Q CB 0.973 29.774 28.738 0.106 0.000 1.161 407 Q HN 0.582 nan 8.270 nan 0.000 0.480 408 S N 0.839 116.588 115.700 0.082 0.000 2.423 408 S HA -0.014 4.456 4.470 -0.000 0.000 0.231 408 S C 1.942 176.605 174.600 0.105 0.000 1.014 408 S CA 0.734 58.981 58.200 0.078 0.000 0.965 408 S CB -0.010 63.222 63.200 0.055 0.000 0.785 408 S HN 0.300 nan 8.310 nan 0.000 0.495 409 I N 1.296 121.935 120.570 0.115 0.000 2.286 409 I HA -0.120 4.050 4.170 -0.000 0.000 0.245 409 I C 2.700 179.060 176.117 0.404 0.000 1.104 409 I CA 0.946 62.380 61.300 0.223 0.000 1.397 409 I CB -0.248 37.793 38.000 0.070 0.000 1.072 409 I HN 0.150 nan 8.210 nan 0.000 0.417 410 R N 0.624 121.333 120.500 0.348 0.000 2.083 410 R HA -0.167 4.173 4.340 -0.000 0.000 0.237 410 R C 2.272 178.703 176.300 0.219 0.000 1.137 410 R CA 1.317 57.632 56.100 0.359 0.000 0.951 410 R CB -0.324 30.137 30.300 0.269 0.000 0.851 410 R HN 0.345 nan 8.270 nan 0.000 0.434 411 E N 0.883 121.178 120.200 0.159 0.000 2.038 411 E HA -0.227 4.122 4.350 -0.000 0.000 0.195 411 E C 1.852 178.508 176.600 0.093 0.000 1.000 411 E CA 1.133 57.596 56.400 0.104 0.000 0.803 411 E CB -0.197 29.551 29.700 0.079 0.000 0.750 411 E HN 0.272 nan 8.360 nan 0.000 0.448 412 K N 0.129 120.584 120.400 0.093 0.000 2.034 412 K HA -0.192 4.127 4.320 -0.000 0.000 0.214 412 K C 1.636 178.195 176.600 -0.068 0.000 1.051 412 K CA 1.494 57.777 56.287 -0.007 0.000 0.931 412 K CB -0.301 32.154 32.500 -0.076 0.000 0.715 412 K HN 0.109 nan 8.250 nan 0.000 0.446 413 Y N 0.645 120.946 120.300 0.002 0.000 2.473 413 Y HA 0.029 4.579 4.550 -0.000 0.000 0.329 413 Y C 1.431 177.316 175.900 -0.024 0.000 1.207 413 Y CA 0.475 58.545 58.100 -0.049 0.000 1.266 413 Y CB 0.275 38.606 38.460 -0.215 0.000 1.091 413 Y HN 0.076 nan 8.280 nan 0.000 0.501 414 K N -0.403 120.052 120.400 0.091 0.000 2.334 414 K HA -0.006 4.314 4.320 -0.000 0.000 0.195 414 K C 0.762 177.388 176.600 0.043 0.000 1.045 414 K CA -0.099 56.221 56.287 0.054 0.000 1.004 414 K CB 0.180 32.707 32.500 0.045 0.000 0.837 414 K HN 0.137 nan 8.250 nan 0.000 0.510 415 N N 0.742 119.472 118.700 0.050 0.000 2.415 415 N HA -0.067 4.672 4.740 -0.000 0.000 0.248 415 N C 0.821 176.301 175.510 -0.050 0.000 1.271 415 N CA 0.600 53.649 53.050 -0.001 0.000 0.913 415 N CB 1.314 39.795 38.487 -0.010 0.000 1.129 415 N HN -0.009 nan 8.380 nan 0.000 0.444 416 S N 2.002 117.642 115.700 -0.100 0.000 2.402 416 S HA -0.149 4.320 4.470 -0.000 0.000 0.229 416 S C 1.653 176.048 174.600 -0.342 0.000 1.021 416 S CA 0.906 59.011 58.200 -0.159 0.000 0.974 416 S CB -0.340 62.796 63.200 -0.107 0.000 0.800 416 S HN 0.744 nan 8.310 nan 0.000 0.484 417 K N 0.748 120.935 120.400 -0.356 0.000 2.127 417 K HA -0.199 4.121 4.320 -0.000 0.000 0.208 417 K C 0.445 176.581 176.600 -0.773 0.000 1.047 417 K CA 1.600 57.552 56.287 -0.558 0.000 0.927 417 K CB -0.286 31.859 32.500 -0.592 0.000 0.716 417 K HN 0.610 nan 8.250 nan 0.000 0.450 418 Y N -0.272 119.869 120.300 -0.265 0.000 2.658 418 Y HA 0.169 4.719 4.550 -0.000 0.000 0.276 418 Y C -0.339 175.542 175.900 -0.032 0.000 1.167 418 Y CA -0.097 57.939 58.100 -0.105 0.000 1.230 418 Y CB -0.159 38.296 38.460 -0.008 0.000 1.144 418 Y HN 0.244 nan 8.280 nan 0.000 0.529 419 H N -1.601 117.516 119.070 0.079 0.000 3.047 419 H HA -0.185 4.371 4.556 -0.000 0.000 0.263 419 H C 1.730 177.088 175.328 0.049 0.000 1.168 419 H CA 0.747 56.825 56.048 0.050 0.000 1.152 419 H CB -1.405 28.387 29.762 0.050 0.000 1.278 419 H HN 0.569 nan 8.280 nan 0.000 0.339 420 G N 0.018 108.877 108.800 0.098 0.000 2.321 420 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.287 420 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.287 420 G C 1.222 176.151 174.900 0.049 0.000 1.018 420 G CA 1.139 46.279 45.100 0.067 0.000 0.855 420 G HN 1.156 nan 8.290 nan 0.000 0.507 421 V N -1.897 118.057 119.914 0.067 0.000 2.913 421 V HA -0.072 4.048 4.120 -0.000 0.000 0.260 421 V C 2.571 178.527 176.094 -0.230 0.000 1.098 421 V CA 2.464 64.742 62.300 -0.036 0.000 1.121 421 V CB -0.510 31.305 31.823 -0.013 0.000 0.714 421 V HN 1.051 nan 8.190 nan 0.000 0.487 422 S N 0.834 116.309 115.700 -0.375 0.000 2.481 422 S HA 0.082 4.552 4.470 -0.000 0.000 0.231 422 S C 1.730 176.251 174.600 -0.132 0.000 0.996 422 S CA 1.292 59.144 58.200 -0.580 0.000 0.942 422 S CB -0.721 62.123 63.200 -0.594 0.000 0.768 422 S HN 0.622 nan 8.310 nan 0.000 0.520 423 L N 0.644 121.832 121.223 -0.059 0.000 2.376 423 L HA 0.188 4.528 4.340 -0.000 0.000 0.219 423 L C 0.793 177.670 176.870 0.011 0.000 1.133 423 L CA 0.175 55.014 54.840 -0.002 0.000 0.816 423 L CB -0.739 41.325 42.059 0.008 0.000 0.933 423 L HN 0.248 nan 8.230 nan 0.000 0.449 424 L N 0.264 121.499 121.223 0.020 0.000 2.482 424 L HA -0.011 4.328 4.340 -0.000 0.000 0.273 424 L C 0.251 177.143 176.870 0.037 0.000 1.228 424 L CA 0.202 55.066 54.840 0.041 0.000 0.827 424 L CB 0.103 42.205 42.059 0.072 0.000 1.099 424 L HN 0.171 nan 8.230 nan 0.000 0.494 425 N N 2.193 120.891 118.700 -0.002 0.000 2.499 425 N HA 0.293 5.033 4.740 -0.000 0.000 0.281 425 N C -2.366 173.073 175.510 -0.117 0.000 1.098 425 N CA -1.194 51.819 53.050 -0.062 0.000 0.979 425 N CB 0.675 39.136 38.487 -0.044 0.000 1.121 425 N HN 0.430 nan 8.380 nan 0.000 0.466 426 P HA 0.180 nan 4.420 nan 0.000 0.274 426 P C -2.616 174.637 177.300 -0.078 0.000 1.231 426 P CA -1.109 61.734 63.100 -0.429 0.000 0.790 426 P CB 0.029 31.106 31.700 -1.038 0.000 0.951 427 P HA -0.014 nan 4.420 nan 0.000 0.267 427 P C 0.754 178.195 177.300 0.235 0.000 1.200 427 P CA 0.250 63.429 63.100 0.132 0.000 0.772 427 P CB 0.812 32.626 31.700 0.190 0.000 0.855 428 E N 1.279 121.581 120.200 0.170 0.000 2.140 428 E HA -0.010 4.340 4.350 -0.000 0.000 0.191 428 E C 0.405 177.173 176.600 0.280 0.000 0.973 428 E CA 0.377 56.879 56.400 0.170 0.000 0.829 428 E CB -0.101 29.645 29.700 0.077 0.000 0.781 428 E HN 0.535 nan 8.360 nan 0.000 0.466 429 T N -2.573 112.109 114.554 0.214 0.000 2.916 429 T HA 0.490 4.840 4.350 -0.000 0.000 0.292 429 T C 0.574 175.317 174.700 0.072 0.000 1.064 429 T CA -0.929 61.274 62.100 0.172 0.000 1.011 429 T CB 1.717 70.651 68.868 0.110 0.000 1.152 429 T HN 0.106 nan 8.240 nan 0.000 0.510 430 L N 0.056 121.245 121.223 -0.057 0.000 2.642 430 L HA 0.425 4.765 4.340 -0.000 0.000 0.233 430 L C 0.537 177.284 176.870 -0.206 0.000 1.077 430 L CA -0.293 54.415 54.840 -0.221 0.000 0.879 430 L CB -0.294 41.592 42.059 -0.288 0.000 1.151 430 L HN 0.879 nan 8.230 nan 0.000 0.495 431 N N 1.179 119.831 118.700 -0.080 0.000 2.648 431 N HA -0.153 4.586 4.740 -0.000 0.000 0.265 431 N C -0.585 174.870 175.510 -0.092 0.000 1.100 431 N CA -0.070 52.946 53.050 -0.057 0.000 0.715 431 N CB -0.682 37.790 38.487 -0.025 0.000 0.881 431 N HN 0.186 nan 8.380 nan 0.000 0.548 432 L N 0.000 121.174 121.223 -0.082 0.000 2.949 432 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 432 L CA 0.000 54.785 54.840 -0.091 0.000 0.813 432 L CB 0.000 41.998 42.059 -0.102 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502