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 2uzb_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 0.000 176.125 176.094 0.052 0.000 1.182 175 V CA 0.000 62.327 62.300 0.046 0.000 1.235 175 V CB 0.000 31.840 31.823 0.028 0.000 1.184 176 P HA 0.289 nan 4.420 nan 0.000 0.271 176 P C 0.364 177.710 177.300 0.075 0.000 1.238 176 P CA 0.099 63.232 63.100 0.056 0.000 0.794 176 P CB 0.788 32.480 31.700 -0.014 0.000 0.959 177 D N -1.564 118.877 120.400 0.067 0.000 2.380 177 D HA 0.003 4.639 4.640 -0.006 0.000 0.212 177 D C 0.693 176.841 176.300 -0.254 0.000 1.021 177 D CA 0.958 54.878 54.000 -0.132 0.000 0.884 177 D CB 0.114 40.730 40.800 -0.307 0.000 1.001 177 D HN 0.411 nan 8.370 nan 0.000 0.506 178 Y N -0.486 119.848 120.300 0.057 0.000 2.584 178 Y HA 0.162 4.708 4.550 -0.007 0.000 0.254 178 Y C 1.699 177.669 175.900 0.117 0.000 1.177 178 Y CA -0.429 57.708 58.100 0.062 0.000 1.216 178 Y CB -0.139 38.334 38.460 0.022 0.000 1.172 178 Y HN 0.033 nan 8.280 nan 0.000 0.529 179 H N 0.866 120.014 119.070 0.131 0.000 2.314 179 H HA -0.307 4.245 4.556 -0.007 0.000 0.288 179 H C 1.872 177.280 175.328 0.134 0.000 1.091 179 H CA 2.400 58.515 56.048 0.110 0.000 1.155 179 H CB 0.419 30.220 29.762 0.065 0.000 1.362 179 H HN 0.175 nan 8.280 nan 0.000 0.530 180 E N 0.261 120.630 120.200 0.281 0.000 2.085 180 E HA -0.155 4.191 4.350 -0.006 0.000 0.194 180 E C 2.028 178.764 176.600 0.227 0.000 0.994 180 E CA 1.401 57.907 56.400 0.177 0.000 0.801 180 E CB -0.319 29.420 29.700 0.065 0.000 0.743 180 E HN 0.520 nan 8.360 nan 0.000 0.453 181 D N -0.251 120.275 120.400 0.210 0.000 2.104 181 D HA -0.146 4.490 4.640 -0.006 0.000 0.194 181 D C 2.086 178.530 176.300 0.241 0.000 0.994 181 D CA 0.954 55.081 54.000 0.211 0.000 0.830 181 D CB -0.227 40.709 40.800 0.227 0.000 0.959 181 D HN 0.218 nan 8.370 nan 0.000 0.452 182 I N 0.102 120.820 120.570 0.248 0.000 2.142 182 I HA -0.276 3.890 4.170 -0.006 0.000 0.240 182 I C 2.436 178.703 176.117 0.250 0.000 1.078 182 I CA 1.121 62.556 61.300 0.225 0.000 1.343 182 I CB -0.378 37.712 38.000 0.150 0.000 1.046 182 I HN 0.060 nan 8.210 nan 0.000 0.405 183 H N 0.904 120.081 119.070 0.178 0.000 2.289 183 H HA -0.216 4.336 4.556 -0.007 0.000 0.294 183 H C 2.251 177.706 175.328 0.211 0.000 1.095 183 H CA 2.685 58.851 56.048 0.198 0.000 1.256 183 H CB -0.235 29.667 29.762 0.233 0.000 1.359 183 H HN 0.176 nan 8.280 nan 0.000 0.487 184 T N -0.319 114.426 114.554 0.319 0.000 2.720 184 T HA -0.247 4.099 4.350 -0.006 0.000 0.268 184 T C 1.625 176.433 174.700 0.180 0.000 1.037 184 T CA 1.631 63.867 62.100 0.227 0.000 1.144 184 T CB -0.700 68.297 68.868 0.215 0.000 0.864 184 T HN 0.496 nan 8.240 nan 0.000 0.444 185 Y N 1.710 122.055 120.300 0.076 0.000 2.200 185 Y HA 0.040 4.588 4.550 -0.004 0.000 0.290 185 Y C 1.971 177.894 175.900 0.038 0.000 1.137 185 Y CA 0.884 59.015 58.100 0.050 0.000 1.163 185 Y CB -0.548 37.937 38.460 0.042 0.000 0.988 185 Y HN 0.111 nan 8.280 nan 0.000 0.518 186 L N -0.113 121.042 121.223 -0.114 0.000 2.131 186 L HA -0.220 4.117 4.340 -0.006 0.000 0.210 186 L C 2.598 179.477 176.870 0.015 0.000 1.092 186 L CA 1.063 55.787 54.840 -0.193 0.000 0.759 186 L CB -0.536 41.364 42.059 -0.265 0.000 0.903 186 L HN 0.186 nan 8.230 nan 0.000 0.435 187 R N 0.575 121.096 120.500 0.035 0.000 2.066 187 R HA -0.129 4.208 4.340 -0.006 0.000 0.232 187 R C 2.063 178.357 176.300 -0.009 0.000 1.131 187 R CA 1.276 57.389 56.100 0.021 0.000 0.955 187 R CB -0.552 29.724 30.300 -0.041 0.000 0.851 187 R HN 0.515 nan 8.270 nan 0.000 0.432 188 E N 0.370 120.551 120.200 -0.031 0.000 2.085 188 E HA -0.211 4.135 4.350 -0.006 0.000 0.194 188 E C 1.917 178.466 176.600 -0.084 0.000 0.994 188 E CA 1.347 57.726 56.400 -0.034 0.000 0.801 188 E CB -0.226 29.473 29.700 -0.003 0.000 0.743 188 E HN 0.051 nan 8.360 nan 0.000 0.453 189 M N 1.270 120.749 119.600 -0.202 0.000 2.175 189 M HA -0.154 4.322 4.480 -0.006 0.000 0.264 189 M C 1.964 178.210 176.300 -0.091 0.000 1.063 189 M CA 1.686 56.848 55.300 -0.231 0.000 1.119 189 M CB -0.024 32.288 32.600 -0.479 0.000 1.377 189 M HN 0.119 nan 8.290 nan 0.000 0.415 190 E N -1.587 118.597 120.200 -0.025 0.000 2.204 190 E HA -0.119 4.227 4.350 -0.006 0.000 0.194 190 E C 1.630 178.242 176.600 0.021 0.000 0.989 190 E CA 1.481 57.903 56.400 0.036 0.000 0.824 190 E CB -0.668 29.103 29.700 0.119 0.000 0.756 190 E HN 0.351 nan 8.360 nan 0.000 0.477 191 V N 1.658 121.578 119.914 0.009 0.000 2.427 191 V HA -0.218 3.899 4.120 -0.006 0.000 0.248 191 V C 2.197 178.295 176.094 0.006 0.000 1.051 191 V CA 2.070 64.377 62.300 0.011 0.000 1.048 191 V CB -0.440 31.391 31.823 0.013 0.000 0.666 191 V HN 0.258 nan 8.190 nan 0.000 0.456 192 K N -0.664 119.733 120.400 -0.005 0.000 2.155 192 K HA -0.086 4.230 4.320 -0.006 0.000 0.203 192 K C 1.905 178.504 176.600 -0.001 0.000 1.052 192 K CA 1.554 57.838 56.287 -0.004 0.000 0.948 192 K CB -0.296 32.198 32.500 -0.010 0.000 0.728 192 K HN 0.429 nan 8.250 nan 0.000 0.448 193 C N 1.548 120.848 119.300 -0.001 0.000 2.697 193 C HA 0.169 4.625 4.460 -0.006 0.000 0.267 193 C C 0.738 175.738 174.990 0.018 0.000 1.278 193 C CA -0.718 58.305 59.018 0.008 0.000 1.708 193 C CB -0.645 27.099 27.740 0.006 0.000 1.860 193 C HN 0.239 nan 8.230 nan 0.000 0.589 194 K N 2.489 122.901 120.400 0.020 0.000 2.511 194 K HA 0.080 4.396 4.320 -0.006 0.000 0.280 194 K C -2.280 174.335 176.600 0.025 0.000 1.008 194 K CA -0.192 56.112 56.287 0.028 0.000 1.050 194 K CB 0.297 32.813 32.500 0.026 0.000 0.889 194 K HN 0.213 nan 8.250 nan 0.000 0.484 195 P HA 0.091 nan 4.420 nan 0.000 0.276 195 P C -0.911 176.436 177.300 0.077 0.000 1.252 195 P CA -0.451 62.671 63.100 0.035 0.000 0.802 195 P CB 0.392 32.126 31.700 0.056 0.000 1.035 196 K N 0.695 121.154 120.400 0.098 0.000 2.322 196 K HA 0.193 4.509 4.320 -0.006 0.000 0.283 196 K C 0.713 177.415 176.600 0.170 0.000 1.042 196 K CA -0.678 55.676 56.287 0.111 0.000 0.958 196 K CB 0.348 32.897 32.500 0.081 0.000 0.984 196 K HN -0.004 nan 8.250 nan 0.000 0.473 197 V N 3.068 123.021 119.914 0.065 0.000 2.231 197 V HA -0.266 3.850 4.120 -0.006 0.000 0.250 197 V C 1.832 177.900 176.094 -0.043 0.000 1.058 197 V CA 2.441 64.743 62.300 0.004 0.000 1.022 197 V CB -0.661 31.134 31.823 -0.046 0.000 0.640 197 V HN 1.121 nan 8.190 nan 0.000 0.445 198 G N -1.645 107.132 108.800 -0.039 0.000 3.605 198 G HA2 0.072 4.028 3.960 -0.006 0.000 0.277 198 G HA3 0.072 4.028 3.960 -0.006 0.000 0.277 198 G C 0.910 175.750 174.900 -0.101 0.000 1.093 198 G CA 0.304 45.341 45.100 -0.106 0.000 0.821 198 G HN 0.685 nan 8.290 nan 0.000 0.532 199 Y N -0.623 119.665 120.300 -0.020 0.000 2.271 199 Y HA -0.249 4.297 4.550 -0.006 0.000 0.284 199 Y C 2.210 178.104 175.900 -0.010 0.000 1.189 199 Y CA 1.635 59.726 58.100 -0.016 0.000 1.229 199 Y CB -0.383 38.070 38.460 -0.011 0.000 0.973 199 Y HN 0.239 nan 8.280 nan 0.000 0.537 200 M N 1.199 120.473 119.600 -0.543 0.000 2.123 200 M HA -0.063 4.414 4.480 -0.006 0.000 0.263 200 M C 2.014 178.243 176.300 -0.119 0.000 1.069 200 M CA 1.734 56.840 55.300 -0.322 0.000 1.133 200 M CB -0.384 31.962 32.600 -0.424 0.000 1.356 200 M HN 0.198 nan 8.290 nan 0.000 0.415 201 K N -0.411 119.915 120.400 -0.122 0.000 2.242 201 K HA -0.247 4.069 4.320 -0.006 0.000 0.206 201 K C 1.588 178.172 176.600 -0.027 0.000 1.045 201 K CA 1.658 57.907 56.287 -0.064 0.000 0.930 201 K CB -0.235 32.227 32.500 -0.063 0.000 0.726 201 K HN 0.274 nan 8.250 nan 0.000 0.462 202 K N 0.396 120.794 120.400 -0.003 0.000 2.397 202 K HA 0.040 4.356 4.320 -0.006 0.000 0.202 202 K C -0.378 176.244 176.600 0.038 0.000 1.022 202 K CA -0.049 56.249 56.287 0.020 0.000 1.141 202 K CB 0.604 33.121 32.500 0.028 0.000 0.857 202 K HN -0.024 nan 8.250 nan 0.000 0.514 203 Q N 1.120 120.946 119.800 0.043 0.000 2.360 203 Q HA 0.127 4.464 4.340 -0.006 0.000 0.254 203 Q C -1.881 174.138 176.000 0.032 0.000 0.975 203 Q CA -1.856 53.982 55.803 0.058 0.000 0.912 203 Q CB 1.535 30.331 28.738 0.097 0.000 1.212 203 Q HN 0.123 nan 8.270 nan 0.000 0.452 204 P HA -0.158 nan 4.420 nan 0.000 0.215 204 P C 0.515 177.826 177.300 0.018 0.000 1.153 204 P CA 1.292 64.403 63.100 0.017 0.000 0.853 204 P CB 0.570 32.280 31.700 0.016 0.000 0.788 205 D N -0.873 119.543 120.400 0.027 0.000 2.388 205 D HA 0.101 4.737 4.640 -0.006 0.000 0.208 205 D C 0.996 177.314 176.300 0.029 0.000 1.035 205 D CA -0.065 53.950 54.000 0.025 0.000 0.875 205 D CB 0.216 41.033 40.800 0.028 0.000 0.984 205 D HN 0.222 nan 8.370 nan 0.000 0.508 206 I N -1.722 118.872 120.570 0.039 0.000 2.957 206 I HA 0.661 4.827 4.170 -0.006 0.000 0.310 206 I C -0.480 175.655 176.117 0.030 0.000 1.063 206 I CA -0.713 60.613 61.300 0.043 0.000 1.033 206 I CB 2.244 40.285 38.000 0.068 0.000 1.230 206 I HN -0.149 nan 8.210 nan 0.000 0.447 207 T N -0.994 113.574 114.554 0.024 0.000 2.865 207 T HA 0.374 4.720 4.350 -0.006 0.000 0.294 207 T C 0.441 175.143 174.700 0.004 0.000 1.119 207 T CA -0.826 61.274 62.100 -0.000 0.000 1.007 207 T CB 1.406 70.273 68.868 -0.003 0.000 1.225 207 T HN 0.632 nan 8.240 nan 0.000 0.515 208 N N 0.599 119.287 118.700 -0.019 0.000 2.205 208 N HA -0.099 4.637 4.740 -0.006 0.000 0.186 208 N C 1.897 177.425 175.510 0.029 0.000 1.015 208 N CA 1.366 54.413 53.050 -0.006 0.000 0.862 208 N CB -0.546 37.928 38.487 -0.022 0.000 0.986 208 N HN 0.593 nan 8.380 nan 0.000 0.429 209 S N 0.307 116.020 115.700 0.022 0.000 2.387 209 S HA 0.086 4.552 4.470 -0.006 0.000 0.226 209 S C 1.942 176.568 174.600 0.042 0.000 1.026 209 S CA 0.624 58.843 58.200 0.031 0.000 0.972 209 S CB 0.041 63.248 63.200 0.011 0.000 0.814 209 S HN 0.198 nan 8.310 nan 0.000 0.477 210 M N 0.584 120.206 119.600 0.037 0.000 2.132 210 M HA -0.034 4.442 4.480 -0.006 0.000 0.263 210 M C 2.334 178.673 176.300 0.064 0.000 1.065 210 M CA 1.193 56.519 55.300 0.043 0.000 1.122 210 M CB -0.324 32.298 32.600 0.037 0.000 1.365 210 M HN 0.233 nan 8.290 nan 0.000 0.411 211 R N 0.540 121.085 120.500 0.075 0.000 2.112 211 R HA -0.236 4.101 4.340 -0.006 0.000 0.242 211 R C 2.090 178.450 176.300 0.100 0.000 1.137 211 R CA 2.154 58.312 56.100 0.097 0.000 0.944 211 R CB -0.449 29.914 30.300 0.106 0.000 0.857 211 R HN 0.407 nan 8.270 nan 0.000 0.435 212 A N 0.704 123.582 122.820 0.096 0.000 1.908 212 A HA -0.175 4.141 4.320 -0.006 0.000 0.218 212 A C 2.181 179.838 177.584 0.122 0.000 1.181 212 A CA 1.668 53.773 52.037 0.114 0.000 0.627 212 A CB -0.503 18.581 19.000 0.139 0.000 0.818 212 A HN 0.387 nan 8.150 nan 0.000 0.445 213 I N -0.884 119.751 120.570 0.108 0.000 2.286 213 I HA -0.228 3.938 4.170 -0.006 0.000 0.248 213 I C 2.390 178.601 176.117 0.156 0.000 1.115 213 I CA 1.193 62.561 61.300 0.113 0.000 1.392 213 I CB -0.222 37.818 38.000 0.066 0.000 1.065 213 I HN 0.447 nan 8.210 nan 0.000 0.418 214 L N -0.076 121.231 121.223 0.141 0.000 1.994 214 L HA -0.179 4.158 4.340 -0.006 0.000 0.208 214 L C 2.454 179.478 176.870 0.258 0.000 1.071 214 L CA 1.743 56.706 54.840 0.206 0.000 0.745 214 L CB -0.358 41.791 42.059 0.150 0.000 0.892 214 L HN -0.030 nan 8.230 nan 0.000 0.431 215 V N 0.051 120.063 119.914 0.164 0.000 2.261 215 V HA -0.353 3.763 4.120 -0.006 0.000 0.246 215 V C 2.299 178.462 176.094 0.115 0.000 1.047 215 V CA 2.179 64.547 62.300 0.113 0.000 1.015 215 V CB -0.799 31.058 31.823 0.056 0.000 0.642 215 V HN 0.642 nan 8.190 nan 0.000 0.446 216 D N -1.395 119.080 120.400 0.125 0.000 2.149 216 D HA -0.308 4.329 4.640 -0.006 0.000 0.194 216 D C 1.869 178.283 176.300 0.190 0.000 1.001 216 D CA 1.994 56.072 54.000 0.131 0.000 0.849 216 D CB -0.220 40.664 40.800 0.140 0.000 0.939 216 D HN 0.593 nan 8.370 nan 0.000 0.449 217 W N 0.708 122.041 121.300 0.055 0.000 2.388 217 W HA -0.030 4.625 4.660 -0.007 0.000 0.294 217 W C 1.744 178.309 176.519 0.077 0.000 1.212 217 W CA 0.902 58.286 57.345 0.064 0.000 1.271 217 W CB -0.382 29.117 29.460 0.066 0.000 1.126 217 W HN 0.017 nan 8.180 nan 0.000 0.535 218 L N -0.084 121.180 121.223 0.067 0.000 2.042 218 L HA -0.287 4.050 4.340 -0.006 0.000 0.210 218 L C 2.308 179.104 176.870 -0.123 0.000 1.076 218 L CA 1.492 56.260 54.840 -0.121 0.000 0.749 218 L CB -1.274 40.805 42.059 0.033 0.000 0.893 218 L HN -0.119 nan 8.230 nan 0.000 0.432 219 V N 0.046 119.936 119.914 -0.039 0.000 2.287 219 V HA -0.301 3.815 4.120 -0.006 0.000 0.248 219 V C 2.359 178.425 176.094 -0.048 0.000 1.053 219 V CA 2.036 64.323 62.300 -0.021 0.000 1.027 219 V CB -0.511 31.323 31.823 0.020 0.000 0.646 219 V HN 0.514 nan 8.190 nan 0.000 0.447 220 E N -0.185 119.970 120.200 -0.075 0.000 2.110 220 E HA -0.171 4.176 4.350 -0.006 0.000 0.193 220 E C 2.213 178.719 176.600 -0.157 0.000 0.988 220 E CA 1.412 57.760 56.400 -0.088 0.000 0.804 220 E CB -0.284 29.389 29.700 -0.046 0.000 0.745 220 E HN 0.483 nan 8.360 nan 0.000 0.458 221 V N 1.226 120.951 119.914 -0.315 0.000 2.343 221 V HA -0.214 3.902 4.120 -0.006 0.000 0.247 221 V C 2.412 178.491 176.094 -0.026 0.000 1.051 221 V CA 2.005 64.161 62.300 -0.240 0.000 1.036 221 V CB -1.060 30.486 31.823 -0.462 0.000 0.654 221 V HN 0.424 nan 8.190 nan 0.000 0.451 222 G N -0.722 108.057 108.800 -0.035 0.000 2.442 222 G HA2 -0.215 3.741 3.960 -0.006 0.000 0.219 222 G HA3 -0.215 3.741 3.960 -0.006 0.000 0.219 222 G C 1.524 176.450 174.900 0.045 0.000 1.141 222 G CA 0.709 45.830 45.100 0.034 0.000 0.763 222 G HN 0.510 nan 8.290 nan 0.000 0.554 223 E N 0.236 120.441 120.200 0.009 0.000 2.046 223 E HA -0.090 4.256 4.350 -0.006 0.000 0.190 223 E C 2.368 178.952 176.600 -0.026 0.000 0.982 223 E CA 1.125 57.527 56.400 0.003 0.000 0.800 223 E CB -0.137 29.559 29.700 -0.006 0.000 0.756 223 E HN 0.502 nan 8.360 nan 0.000 0.449 224 E N 0.366 120.525 120.200 -0.069 0.000 2.070 224 E HA -0.197 4.149 4.350 -0.006 0.000 0.197 224 E C 1.201 177.635 176.600 -0.276 0.000 1.004 224 E CA 1.413 57.697 56.400 -0.193 0.000 0.805 224 E CB -0.242 29.299 29.700 -0.266 0.000 0.744 224 E HN 0.305 nan 8.360 nan 0.000 0.451 225 Y N -0.138 120.130 120.300 -0.053 0.000 2.468 225 Y HA 0.311 4.857 4.550 -0.006 0.000 0.268 225 Y C -0.089 175.803 175.900 -0.014 0.000 1.177 225 Y CA -0.062 58.007 58.100 -0.051 0.000 1.265 225 Y CB 0.326 38.730 38.460 -0.094 0.000 1.103 225 Y HN -0.142 nan 8.280 nan 0.000 0.522 226 K N 1.143 121.601 120.400 0.096 0.000 3.419 226 K HA -0.197 4.119 4.320 -0.006 0.000 0.272 226 K C -0.983 175.680 176.600 0.105 0.000 0.973 226 K CA 0.160 56.494 56.287 0.079 0.000 0.749 226 K CB -1.574 30.958 32.500 0.052 0.000 1.403 226 K HN 0.347 nan 8.250 nan 0.000 0.456 227 L N 1.052 122.343 121.223 0.113 0.000 2.375 227 L HA 0.254 4.591 4.340 -0.006 0.000 0.268 227 L C 1.133 178.066 176.870 0.106 0.000 1.058 227 L CA -1.088 53.820 54.840 0.113 0.000 0.803 227 L CB 0.944 43.074 42.059 0.119 0.000 1.212 227 L HN 0.166 nan 8.230 nan 0.000 0.451 228 Q N 1.095 120.956 119.800 0.101 0.000 2.421 228 Q HA 0.036 4.372 4.340 -0.006 0.000 0.255 228 Q C 0.477 176.552 176.000 0.125 0.000 1.013 228 Q CA -0.100 55.766 55.803 0.105 0.000 0.895 228 Q CB 0.531 29.319 28.738 0.083 0.000 1.271 228 Q HN 0.478 nan 8.270 nan 0.000 0.460 229 N N 1.643 120.435 118.700 0.152 0.000 2.149 229 N HA -0.197 4.539 4.740 -0.006 0.000 0.188 229 N C 1.442 177.091 175.510 0.233 0.000 1.019 229 N CA 1.109 54.279 53.050 0.200 0.000 0.857 229 N CB 0.008 38.637 38.487 0.237 0.000 0.997 229 N HN 0.576 nan 8.380 nan 0.000 0.426 230 E N 0.518 120.789 120.200 0.119 0.000 2.070 230 E HA -0.149 4.197 4.350 -0.006 0.000 0.197 230 E C 1.560 178.231 176.600 0.119 0.000 1.004 230 E CA 1.784 58.229 56.400 0.075 0.000 0.805 230 E CB -0.493 29.225 29.700 0.031 0.000 0.744 230 E HN 0.264 nan 8.360 nan 0.000 0.451 231 T N 1.343 115.967 114.554 0.116 0.000 2.699 231 T HA -0.198 4.148 4.350 -0.006 0.000 0.268 231 T C 1.746 176.489 174.700 0.072 0.000 1.036 231 T CA 1.331 63.496 62.100 0.109 0.000 1.147 231 T CB -0.384 68.554 68.868 0.118 0.000 0.862 231 T HN 0.198 nan 8.240 nan 0.000 0.446 232 L N -0.055 121.220 121.223 0.087 0.000 2.017 232 L HA -0.189 4.148 4.340 -0.006 0.000 0.208 232 L C 2.456 179.309 176.870 -0.029 0.000 1.073 232 L CA 1.987 56.845 54.840 0.030 0.000 0.745 232 L CB -0.415 41.665 42.059 0.034 0.000 0.894 232 L HN 0.366 nan 8.230 nan 0.000 0.432 233 H N -0.435 118.605 119.070 -0.049 0.000 2.387 233 H HA -0.158 4.394 4.556 -0.007 0.000 0.299 233 H C 2.232 177.451 175.328 -0.182 0.000 1.090 233 H CA 1.760 57.759 56.048 -0.082 0.000 1.332 233 H CB -0.118 29.611 29.762 -0.055 0.000 1.386 233 H HN 0.260 nan 8.280 nan 0.000 0.516 234 L N -0.386 120.762 121.223 -0.125 0.000 2.017 234 L HA -0.193 4.143 4.340 -0.006 0.000 0.208 234 L C 2.742 179.098 176.870 -0.857 0.000 1.073 234 L CA 0.951 55.475 54.840 -0.528 0.000 0.745 234 L CB -0.584 41.249 42.059 -0.377 0.000 0.894 234 L HN 0.346 nan 8.230 nan 0.000 0.432 235 A N -0.243 122.343 122.820 -0.390 0.000 1.903 235 A HA -0.213 4.103 4.320 -0.006 0.000 0.219 235 A C 2.308 179.783 177.584 -0.182 0.000 1.191 235 A CA 2.344 54.260 52.037 -0.202 0.000 0.638 235 A CB -1.004 17.962 19.000 -0.056 0.000 0.823 235 A HN 0.227 nan 8.150 nan 0.000 0.451 236 V N 1.037 120.853 119.914 -0.164 0.000 2.358 236 V HA -0.253 3.863 4.120 -0.006 0.000 0.246 236 V C 2.486 178.522 176.094 -0.096 0.000 1.047 236 V CA 1.962 64.206 62.300 -0.094 0.000 1.035 236 V CB -1.054 30.713 31.823 -0.094 0.000 0.658 236 V HN 0.766 nan 8.190 nan 0.000 0.452 237 N N 0.130 118.719 118.700 -0.184 0.000 2.018 237 N HA -0.259 4.477 4.740 -0.006 0.000 0.196 237 N C 2.014 177.487 175.510 -0.062 0.000 1.043 237 N CA 2.392 55.349 53.050 -0.154 0.000 0.856 237 N CB -0.263 38.073 38.487 -0.253 0.000 1.042 237 N HN 0.484 nan 8.380 nan 0.000 0.423 238 Y N 1.327 121.604 120.300 -0.039 0.000 2.081 238 Y HA -0.138 4.409 4.550 -0.006 0.000 0.280 238 Y C 2.623 178.507 175.900 -0.026 0.000 1.163 238 Y CA 0.684 58.753 58.100 -0.051 0.000 1.135 238 Y CB -1.072 37.332 38.460 -0.094 0.000 0.970 238 Y HN 0.085 nan 8.280 nan 0.000 0.498 239 I N 0.147 120.771 120.570 0.089 0.000 2.091 239 I HA -0.340 3.826 4.170 -0.006 0.000 0.239 239 I C 2.242 178.379 176.117 0.034 0.000 1.061 239 I CA 1.862 63.192 61.300 0.049 0.000 1.317 239 I CB -0.527 37.492 38.000 0.031 0.000 1.031 239 I HN 0.175 nan 8.210 nan 0.000 0.401 240 D N 0.620 121.024 120.400 0.005 0.000 2.116 240 D HA -0.204 4.432 4.640 -0.006 0.000 0.193 240 D C 2.381 178.536 176.300 -0.242 0.000 0.998 240 D CA 1.522 55.466 54.000 -0.094 0.000 0.836 240 D CB -0.276 40.557 40.800 0.054 0.000 0.951 240 D HN 0.325 nan 8.370 nan 0.000 0.449 241 R N -0.444 120.013 120.500 -0.070 0.000 2.081 241 R HA -0.110 4.226 4.340 -0.006 0.000 0.235 241 R C 2.340 178.593 176.300 -0.079 0.000 1.131 241 R CA 0.757 56.815 56.100 -0.068 0.000 0.960 241 R CB -0.462 29.849 30.300 0.019 0.000 0.856 241 R HN 0.165 nan 8.270 nan 0.000 0.436 242 F N 1.268 121.126 119.950 -0.152 0.000 2.102 242 F HA -0.149 4.374 4.527 -0.007 0.000 0.298 242 F C 1.731 177.411 175.800 -0.200 0.000 1.105 242 F CA 1.461 59.373 58.000 -0.147 0.000 1.239 242 F CB -0.080 38.856 39.000 -0.107 0.000 0.991 242 F HN -0.087 nan 8.300 nan 0.000 0.474 243 L N -0.597 120.579 121.223 -0.078 0.000 2.456 243 L HA -0.147 4.189 4.340 -0.006 0.000 0.224 243 L C 2.096 178.689 176.870 -0.462 0.000 1.148 243 L CA 0.727 55.425 54.840 -0.237 0.000 0.825 243 L CB -0.672 41.250 42.059 -0.228 0.000 0.937 243 L HN 0.072 nan 8.230 nan 0.000 0.450 244 S N -1.136 114.245 115.700 -0.532 0.000 2.489 244 S HA -0.043 4.424 4.470 -0.006 0.000 0.228 244 S C 1.923 176.410 174.600 -0.188 0.000 0.995 244 S CA 0.991 59.004 58.200 -0.313 0.000 0.934 244 S CB 0.177 63.234 63.200 -0.239 0.000 0.771 244 S HN 0.435 nan 8.310 nan 0.000 0.522 245 S N 0.278 115.817 115.700 -0.268 0.000 2.564 245 S HA 0.360 4.826 4.470 -0.006 0.000 0.231 245 S C 0.361 174.792 174.600 -0.282 0.000 1.067 245 S CA 0.047 58.094 58.200 -0.255 0.000 0.908 245 S CB 0.265 63.293 63.200 -0.287 0.000 0.809 245 S HN 0.260 nan 8.310 nan 0.000 0.491 246 M N 1.642 121.007 119.600 -0.391 0.000 2.456 246 M HA 0.514 4.990 4.480 -0.006 0.000 0.324 246 M C -0.546 175.678 176.300 -0.128 0.000 1.124 246 M CA -0.370 54.742 55.300 -0.314 0.000 0.959 246 M CB 1.219 33.501 32.600 -0.530 0.000 1.692 246 M HN -0.156 nan 8.290 nan 0.000 0.444 247 S N 1.459 117.126 115.700 -0.055 0.000 2.545 247 S HA 0.644 5.110 4.470 -0.006 0.000 0.275 247 S C -0.218 174.409 174.600 0.044 0.000 1.299 247 S CA -0.580 57.626 58.200 0.010 0.000 1.048 247 S CB 0.897 64.103 63.200 0.010 0.000 0.938 247 S HN 0.482 nan 8.310 nan 0.000 0.496 248 V N 4.182 124.142 119.914 0.077 0.000 2.876 248 V HA 0.464 4.581 4.120 -0.006 0.000 0.312 248 V C -0.299 175.837 176.094 0.070 0.000 1.085 248 V CA -0.813 61.543 62.300 0.093 0.000 0.945 248 V CB 1.935 33.840 31.823 0.138 0.000 1.017 248 V HN 0.724 nan 8.190 nan 0.000 0.428 249 L N 3.561 124.821 121.223 0.060 0.000 2.399 249 L HA 0.487 4.823 4.340 -0.006 0.000 0.265 249 L C 1.858 178.759 176.870 0.052 0.000 1.089 249 L CA -0.527 54.343 54.840 0.049 0.000 0.802 249 L CB 1.134 43.218 42.059 0.042 0.000 1.180 249 L HN 0.827 nan 8.230 nan 0.000 0.454 250 R N 1.044 121.569 120.500 0.041 0.000 2.120 250 R HA -0.098 4.238 4.340 -0.006 0.000 0.234 250 R C 1.479 177.804 176.300 0.041 0.000 1.123 250 R CA 1.500 57.622 56.100 0.036 0.000 0.975 250 R CB -0.676 29.637 30.300 0.021 0.000 0.866 250 R HN 0.826 nan 8.270 nan 0.000 0.446 251 G N 0.958 109.786 108.800 0.047 0.000 2.484 251 G HA2 -0.128 3.828 3.960 -0.006 0.000 0.218 251 G HA3 -0.128 3.828 3.960 -0.006 0.000 0.218 251 G C 1.292 176.285 174.900 0.155 0.000 1.130 251 G CA 0.140 45.278 45.100 0.064 0.000 0.784 251 G HN 0.151 nan 8.290 nan 0.000 0.543 252 K N -0.286 120.187 120.400 0.120 0.000 2.353 252 K HA 0.238 4.554 4.320 -0.006 0.000 0.195 252 K C 2.020 178.641 176.600 0.035 0.000 1.031 252 K CA -0.313 56.036 56.287 0.104 0.000 1.079 252 K CB 0.186 32.721 32.500 0.058 0.000 0.857 252 K HN 0.298 nan 8.250 nan 0.000 0.535 253 L N 2.067 123.324 121.223 0.056 0.000 2.012 253 L HA -0.168 4.168 4.340 -0.006 0.000 0.210 253 L C 2.356 179.231 176.870 0.009 0.000 1.073 253 L CA 1.945 56.805 54.840 0.033 0.000 0.748 253 L CB -0.578 41.510 42.059 0.047 0.000 0.891 253 L HN 0.214 nan 8.230 nan 0.000 0.431 254 Q N -1.277 118.550 119.800 0.045 0.000 2.170 254 Q HA -0.234 4.102 4.340 -0.006 0.000 0.203 254 Q C 2.179 178.155 176.000 -0.040 0.000 0.976 254 Q CA 1.666 57.487 55.803 0.030 0.000 0.858 254 Q CB -0.212 28.534 28.738 0.013 0.000 0.907 254 Q HN 0.495 nan 8.270 nan 0.000 0.433 255 L N -0.143 120.880 121.223 -0.333 0.000 2.083 255 L HA -0.137 4.199 4.340 -0.006 0.000 0.209 255 L C 2.028 178.671 176.870 -0.379 0.000 1.083 255 L CA 1.403 55.792 54.840 -0.753 0.000 0.752 255 L CB -0.478 40.902 42.059 -1.131 0.000 0.899 255 L HN 0.109 nan 8.230 nan 0.000 0.433 256 V N -0.518 119.224 119.914 -0.288 0.000 2.453 256 V HA -0.096 4.020 4.120 -0.006 0.000 0.247 256 V C 2.595 178.559 176.094 -0.217 0.000 1.048 256 V CA 1.439 63.535 62.300 -0.339 0.000 1.049 256 V CB -1.581 30.016 31.823 -0.376 0.000 0.672 256 V HN 0.564 nan 8.190 nan 0.000 0.457 257 G N -0.020 108.739 108.800 -0.069 0.000 2.421 257 G HA2 -0.241 3.716 3.960 -0.006 0.000 0.216 257 G HA3 -0.241 3.716 3.960 -0.006 0.000 0.216 257 G C 1.689 176.642 174.900 0.089 0.000 1.171 257 G CA 1.563 46.699 45.100 0.060 0.000 0.775 257 G HN 0.438 nan 8.290 nan 0.000 0.543 258 T N 1.636 116.264 114.554 0.123 0.000 2.635 258 T HA -0.115 4.231 4.350 -0.006 0.000 0.267 258 T C 2.736 177.334 174.700 -0.170 0.000 1.040 258 T CA 1.959 64.114 62.100 0.091 0.000 1.156 258 T CB -0.396 68.551 68.868 0.132 0.000 0.863 258 T HN 0.382 nan 8.240 nan 0.000 0.430 259 A N 0.741 123.434 122.820 -0.211 0.000 2.016 259 A HA 0.442 4.758 4.320 -0.006 0.000 0.217 259 A C 2.555 179.994 177.584 -0.240 0.000 1.162 259 A CA 1.354 53.223 52.037 -0.280 0.000 0.662 259 A CB -0.770 18.070 19.000 -0.267 0.000 0.812 259 A HN 0.488 nan 8.150 nan 0.000 0.450 260 A N -0.690 122.029 122.820 -0.168 0.000 1.902 260 A HA -0.112 4.204 4.320 -0.006 0.000 0.217 260 A C 2.124 179.729 177.584 0.034 0.000 1.181 260 A CA 2.084 54.105 52.037 -0.026 0.000 0.623 260 A CB -0.445 18.560 19.000 0.009 0.000 0.818 260 A HN 0.476 nan 8.150 nan 0.000 0.443 261 M N -0.859 118.717 119.600 -0.040 0.000 2.175 261 M HA -0.032 4.445 4.480 -0.006 0.000 0.264 261 M C 1.891 178.093 176.300 -0.163 0.000 1.063 261 M CA 1.412 56.696 55.300 -0.026 0.000 1.119 261 M CB -0.498 32.127 32.600 0.042 0.000 1.377 261 M HN 0.410 nan 8.290 nan 0.000 0.415 262 L N -0.390 120.527 121.223 -0.510 0.000 2.046 262 L HA -0.141 4.195 4.340 -0.006 0.000 0.208 262 L C 2.009 178.745 176.870 -0.222 0.000 1.077 262 L CA 1.796 56.218 54.840 -0.698 0.000 0.747 262 L CB -0.706 40.779 42.059 -0.957 0.000 0.896 262 L HN 0.369 nan 8.230 nan 0.000 0.432 263 L N -0.323 120.805 121.223 -0.160 0.000 1.989 263 L HA -0.243 4.093 4.340 -0.006 0.000 0.211 263 L C 2.683 179.618 176.870 0.109 0.000 1.071 263 L CA 1.527 56.327 54.840 -0.067 0.000 0.749 263 L CB -0.876 41.071 42.059 -0.188 0.000 0.890 263 L HN 0.420 nan 8.230 nan 0.000 0.431 264 A N -1.440 121.520 122.820 0.235 0.000 2.019 264 A HA -0.175 4.142 4.320 -0.006 0.000 0.219 264 A C 2.469 180.201 177.584 0.247 0.000 1.164 264 A CA 1.852 54.096 52.037 0.344 0.000 0.644 264 A CB -0.472 18.671 19.000 0.238 0.000 0.805 264 A HN 0.378 nan 8.150 nan 0.000 0.449 265 S N -0.289 115.511 115.700 0.167 0.000 2.348 265 S HA -0.153 4.313 4.470 -0.006 0.000 0.221 265 S C 1.991 176.675 174.600 0.140 0.000 1.033 265 S CA 1.793 60.090 58.200 0.162 0.000 1.010 265 S CB -0.216 63.110 63.200 0.210 0.000 0.891 265 S HN 0.662 nan 8.310 nan 0.000 0.442 266 K N -0.047 120.428 120.400 0.126 0.000 2.097 266 K HA -0.058 4.258 4.320 -0.006 0.000 0.206 266 K C 1.816 178.499 176.600 0.138 0.000 1.049 266 K CA 1.294 57.646 56.287 0.108 0.000 0.933 266 K CB -0.239 32.311 32.500 0.082 0.000 0.717 266 K HN 0.355 nan 8.250 nan 0.000 0.442 267 F N 1.422 121.398 119.950 0.044 0.000 2.187 267 F HA -0.107 4.416 4.527 -0.006 0.000 0.295 267 F C 2.149 177.973 175.800 0.039 0.000 1.091 267 F CA 1.371 59.400 58.000 0.049 0.000 1.308 267 F CB 0.252 39.302 39.000 0.084 0.000 1.030 267 F HN -0.090 nan 8.300 nan 0.000 0.487 268 E N -0.064 120.195 120.200 0.098 0.000 2.340 268 E HA 0.053 4.400 4.350 -0.006 0.000 0.198 268 E C 0.255 176.833 176.600 -0.038 0.000 0.961 268 E CA 0.129 56.528 56.400 -0.002 0.000 0.905 268 E CB 0.003 29.800 29.700 0.163 0.000 0.884 268 E HN 0.188 nan 8.360 nan 0.000 0.491 269 E N 0.274 120.474 120.200 0.000 0.000 2.319 269 E HA 0.144 4.490 4.350 -0.006 0.000 0.268 269 E C 1.188 177.721 176.600 -0.112 0.000 1.050 269 E CA -0.167 56.220 56.400 -0.023 0.000 0.878 269 E CB 1.231 30.956 29.700 0.042 0.000 1.066 269 E HN 0.183 nan 8.360 nan 0.000 0.406 270 I N 0.586 121.032 120.570 -0.206 0.000 2.277 270 I HA -0.188 3.978 4.170 -0.006 0.000 0.243 270 I C 0.298 176.060 176.117 -0.592 0.000 1.094 270 I CA 1.038 62.071 61.300 -0.445 0.000 1.393 270 I CB 0.003 37.646 38.000 -0.594 0.000 1.078 270 I HN 0.352 nan 8.210 nan 0.000 0.417 271 Y N 1.832 122.144 120.300 0.020 0.000 2.919 271 Y HA 0.403 4.949 4.550 -0.006 0.000 0.341 271 Y C -2.373 173.549 175.900 0.036 0.000 1.045 271 Y CA -3.632 54.483 58.100 0.025 0.000 1.218 271 Y CB -0.644 37.829 38.460 0.021 0.000 1.137 271 Y HN -0.047 nan 8.280 nan 0.000 0.577 272 P HA 0.083 nan 4.420 nan 0.000 0.265 272 P C -2.400 174.971 177.300 0.120 0.000 1.193 272 P CA -0.989 62.194 63.100 0.139 0.000 0.765 272 P CB 0.304 32.084 31.700 0.134 0.000 0.823 273 P HA 0.056 nan 4.420 nan 0.000 0.267 273 P C 0.027 177.331 177.300 0.007 0.000 1.200 273 P CA 0.204 63.193 63.100 -0.185 0.000 0.772 273 P CB 0.456 31.638 31.700 -0.862 0.000 0.855 274 E N 0.336 120.519 120.200 -0.029 0.000 2.409 274 E HA 0.016 4.363 4.350 -0.006 0.000 0.257 274 E C 1.129 177.837 176.600 0.181 0.000 1.150 274 E CA -0.580 55.866 56.400 0.077 0.000 0.942 274 E CB 0.382 30.108 29.700 0.043 0.000 0.979 274 E HN 0.103 nan 8.360 nan 0.000 0.447 275 V N 1.358 121.404 119.914 0.219 0.000 2.407 275 V HA -0.261 3.856 4.120 -0.006 0.000 0.248 275 V C 1.958 178.211 176.094 0.265 0.000 1.055 275 V CA 2.295 64.775 62.300 0.299 0.000 1.049 275 V CB -0.750 31.167 31.823 0.157 0.000 0.662 275 V HN 0.801 nan 8.190 nan 0.000 0.455 276 A N -0.156 122.758 122.820 0.157 0.000 2.067 276 A HA -0.163 4.153 4.320 -0.006 0.000 0.219 276 A C 2.107 179.780 177.584 0.148 0.000 1.158 276 A CA 1.320 53.442 52.037 0.142 0.000 0.661 276 A CB -0.367 18.692 19.000 0.099 0.000 0.801 276 A HN 0.657 nan 8.150 nan 0.000 0.452 277 E N -1.253 118.978 120.200 0.051 0.000 2.274 277 E HA -0.103 4.243 4.350 -0.006 0.000 0.194 277 E C 1.216 177.769 176.600 -0.078 0.000 0.996 277 E CA 0.745 57.126 56.400 -0.032 0.000 0.840 277 E CB -0.209 29.319 29.700 -0.288 0.000 0.772 277 E HN 0.719 nan 8.360 nan 0.000 0.491 278 F N 0.345 120.337 119.950 0.071 0.000 2.179 278 F HA -0.101 4.422 4.527 -0.006 0.000 0.292 278 F C 2.312 178.228 175.800 0.194 0.000 1.089 278 F CA 0.483 58.540 58.000 0.096 0.000 1.295 278 F CB -0.514 38.510 39.000 0.041 0.000 1.041 278 F HN -0.174 nan 8.300 nan 0.000 0.487 279 V N -0.364 119.763 119.914 0.356 0.000 2.332 279 V HA -0.360 3.756 4.120 -0.006 0.000 0.248 279 V C 2.147 178.398 176.094 0.261 0.000 1.055 279 V CA 2.156 64.626 62.300 0.283 0.000 1.038 279 V CB -0.992 30.964 31.823 0.221 0.000 0.651 279 V HN 0.460 nan 8.190 nan 0.000 0.450 280 Y N 1.906 122.301 120.300 0.159 0.000 2.151 280 Y HA -0.256 4.290 4.550 -0.006 0.000 0.284 280 Y C 2.036 178.051 175.900 0.192 0.000 1.166 280 Y CA 2.209 60.397 58.100 0.146 0.000 1.163 280 Y CB -0.258 38.275 38.460 0.122 0.000 0.974 280 Y HN 0.411 nan 8.280 nan 0.000 0.511 281 I N -0.952 119.721 120.570 0.172 0.000 3.428 281 I HA 0.025 4.191 4.170 -0.006 0.000 0.286 281 I C 1.919 178.255 176.117 0.365 0.000 1.287 281 I CA 1.215 62.612 61.300 0.162 0.000 1.396 281 I CB -1.146 37.055 38.000 0.335 0.000 1.062 281 I HN 0.261 nan 8.210 nan 0.000 0.471 282 T N -3.578 111.153 114.554 0.295 0.000 3.107 282 T HA 0.098 4.444 4.350 -0.006 0.000 0.249 282 T C 0.728 175.424 174.700 -0.007 0.000 1.096 282 T CA 0.262 62.476 62.100 0.190 0.000 1.012 282 T CB -0.584 68.427 68.868 0.239 0.000 0.977 282 T HN 0.298 nan 8.240 nan 0.000 0.527 283 D N 1.742 122.107 120.400 -0.057 0.000 2.723 283 D HA -0.146 4.491 4.640 -0.006 0.000 0.236 283 D C -0.254 176.004 176.300 -0.070 0.000 1.138 283 D CA 1.055 54.987 54.000 -0.114 0.000 0.676 283 D CB -1.779 38.953 40.800 -0.114 0.000 1.069 283 D HN 0.493 nan 8.370 nan 0.000 0.430 284 D N -2.313 118.076 120.400 -0.020 0.000 2.911 284 D HA -0.207 4.429 4.640 -0.006 0.000 0.227 284 D C 1.160 177.396 176.300 -0.107 0.000 1.164 284 D CA 1.402 55.394 54.000 -0.013 0.000 0.782 284 D CB -1.317 39.486 40.800 0.005 0.000 1.094 284 D HN 0.510 nan 8.370 nan 0.000 0.425 285 T N -1.469 112.951 114.554 -0.224 0.000 2.759 285 T HA -0.170 4.176 4.350 -0.006 0.000 0.269 285 T C 0.846 175.144 174.700 -0.669 0.000 1.042 285 T CA 1.381 63.163 62.100 -0.530 0.000 1.140 285 T CB 0.003 68.385 68.868 -0.811 0.000 0.864 285 T HN 0.313 nan 8.240 nan 0.000 0.455 286 Y N 0.374 120.682 120.300 0.013 0.000 2.602 286 Y HA 0.515 5.061 4.550 -0.006 0.000 0.342 286 Y C 0.645 176.566 175.900 0.036 0.000 1.029 286 Y CA -1.801 56.311 58.100 0.020 0.000 1.080 286 Y CB 0.893 39.365 38.460 0.020 0.000 1.284 286 Y HN -0.107 nan 8.280 nan 0.000 0.485 287 T N -2.664 112.014 114.554 0.207 0.000 2.902 287 T HA 0.294 4.640 4.350 -0.006 0.000 0.280 287 T C 1.010 175.784 174.700 0.124 0.000 0.992 287 T CA -0.776 61.402 62.100 0.131 0.000 1.015 287 T CB 1.474 70.395 68.868 0.088 0.000 1.044 287 T HN 0.719 nan 8.240 nan 0.000 0.520 288 K N 0.469 120.930 120.400 0.101 0.000 2.034 288 K HA -0.180 4.136 4.320 -0.006 0.000 0.214 288 K C 2.353 178.987 176.600 0.057 0.000 1.051 288 K CA 1.733 58.072 56.287 0.086 0.000 0.931 288 K CB -0.163 32.382 32.500 0.075 0.000 0.715 288 K HN 0.622 nan 8.250 nan 0.000 0.446 289 K N 0.405 120.833 120.400 0.047 0.000 2.057 289 K HA -0.205 4.111 4.320 -0.006 0.000 0.207 289 K C 2.206 178.814 176.600 0.015 0.000 1.049 289 K CA 1.716 58.017 56.287 0.025 0.000 0.931 289 K CB -0.001 32.512 32.500 0.022 0.000 0.714 289 K HN 0.278 nan 8.250 nan 0.000 0.440 290 Q N -0.085 119.734 119.800 0.033 0.000 2.096 290 Q HA -0.164 4.172 4.340 -0.006 0.000 0.204 290 Q C 2.059 178.030 176.000 -0.049 0.000 0.982 290 Q CA 1.529 57.337 55.803 0.008 0.000 0.850 290 Q CB 0.039 28.814 28.738 0.061 0.000 0.901 290 Q HN 0.131 nan 8.270 nan 0.000 0.422 291 V N 0.320 120.216 119.914 -0.029 0.000 2.379 291 V HA -0.211 3.905 4.120 -0.006 0.000 0.245 291 V C 2.032 178.082 176.094 -0.073 0.000 1.044 291 V CA 1.039 63.295 62.300 -0.072 0.000 1.036 291 V CB -0.311 31.501 31.823 -0.017 0.000 0.664 291 V HN 0.279 nan 8.190 nan 0.000 0.453 292 L N -0.120 121.083 121.223 -0.034 0.000 2.017 292 L HA -0.107 4.229 4.340 -0.006 0.000 0.208 292 L C 2.563 179.419 176.870 -0.024 0.000 1.073 292 L CA 1.824 56.648 54.840 -0.028 0.000 0.745 292 L CB -1.233 40.820 42.059 -0.010 0.000 0.894 292 L HN 0.248 nan 8.230 nan 0.000 0.432 293 R N -1.347 119.136 120.500 -0.028 0.000 2.091 293 R HA -0.220 4.116 4.340 -0.006 0.000 0.238 293 R C 2.146 178.445 176.300 -0.002 0.000 1.136 293 R CA 1.703 57.793 56.100 -0.016 0.000 0.959 293 R CB -0.469 29.817 30.300 -0.025 0.000 0.856 293 R HN 0.257 nan 8.270 nan 0.000 0.437 294 M N 1.134 120.696 119.600 -0.062 0.000 2.229 294 M HA -0.127 4.349 4.480 -0.006 0.000 0.264 294 M C 1.910 178.133 176.300 -0.129 0.000 1.063 294 M CA 1.600 56.834 55.300 -0.111 0.000 1.114 294 M CB -0.121 32.357 32.600 -0.204 0.000 1.387 294 M HN 0.053 nan 8.290 nan 0.000 0.420 295 E N -0.943 119.190 120.200 -0.112 0.000 2.051 295 E HA -0.288 4.058 4.350 -0.006 0.000 0.192 295 E C 2.100 178.639 176.600 -0.103 0.000 0.991 295 E CA 1.436 57.755 56.400 -0.136 0.000 0.799 295 E CB -0.467 29.167 29.700 -0.110 0.000 0.748 295 E HN 0.703 nan 8.360 nan 0.000 0.449 296 H N 0.274 119.271 119.070 -0.122 0.000 2.289 296 H HA -0.206 4.346 4.556 -0.006 0.000 0.294 296 H C 2.423 177.687 175.328 -0.106 0.000 1.095 296 H CA 1.919 57.908 56.048 -0.099 0.000 1.256 296 H CB -0.083 29.651 29.762 -0.046 0.000 1.359 296 H HN 0.198 nan 8.280 nan 0.000 0.487 297 L N 0.674 121.902 121.223 0.008 0.000 2.012 297 L HA -0.160 4.176 4.340 -0.006 0.000 0.210 297 L C 2.762 179.644 176.870 0.019 0.000 1.073 297 L CA 1.256 56.105 54.840 0.016 0.000 0.748 297 L CB -0.812 41.310 42.059 0.105 0.000 0.891 297 L HN 0.108 nan 8.230 nan 0.000 0.431 298 V N -0.517 119.368 119.914 -0.049 0.000 2.392 298 V HA -0.316 3.801 4.120 -0.006 0.000 0.249 298 V C 2.550 178.525 176.094 -0.200 0.000 1.059 298 V CA 1.905 64.168 62.300 -0.062 0.000 1.051 298 V CB -0.563 31.083 31.823 -0.294 0.000 0.658 298 V HN 0.420 nan 8.190 nan 0.000 0.455 299 L N -0.692 120.303 121.223 -0.381 0.000 2.027 299 L HA -0.190 4.146 4.340 -0.006 0.000 0.206 299 L C 2.643 179.164 176.870 -0.583 0.000 1.074 299 L CA 1.734 56.150 54.840 -0.707 0.000 0.745 299 L CB -0.546 40.924 42.059 -0.983 0.000 0.898 299 L HN 0.273 nan 8.230 nan 0.000 0.433 300 K N -0.476 119.693 120.400 -0.385 0.000 2.032 300 K HA -0.173 4.143 4.320 -0.006 0.000 0.209 300 K C 1.992 178.513 176.600 -0.132 0.000 1.048 300 K CA 1.440 57.599 56.287 -0.213 0.000 0.927 300 K CB -0.249 32.136 32.500 -0.191 0.000 0.712 300 K HN 0.094 nan 8.250 nan 0.000 0.441 301 V N 1.574 121.426 119.914 -0.102 0.000 2.358 301 V HA -0.180 3.936 4.120 -0.006 0.000 0.246 301 V C 1.976 178.014 176.094 -0.093 0.000 1.047 301 V CA 1.445 63.681 62.300 -0.106 0.000 1.035 301 V CB -0.292 31.434 31.823 -0.162 0.000 0.658 301 V HN 0.297 nan 8.190 nan 0.000 0.452 302 L N 0.959 122.128 121.223 -0.089 0.000 2.610 302 L HA 0.016 4.352 4.340 -0.006 0.000 0.232 302 L C 1.530 178.348 176.870 -0.087 0.000 1.149 302 L CA 0.874 55.657 54.840 -0.095 0.000 0.872 302 L CB -1.081 40.888 42.059 -0.152 0.000 0.992 302 L HN 0.716 nan 8.230 nan 0.000 0.447 303 T N -3.725 110.786 114.554 -0.072 0.000 3.799 303 T HA -0.353 3.993 4.350 -0.006 0.000 0.358 303 T C 0.451 175.262 174.700 0.186 0.000 0.759 303 T CA 0.920 63.050 62.100 0.052 0.000 1.869 303 T CB -2.454 66.446 68.868 0.054 0.000 1.837 303 T HN 0.405 nan 8.240 nan 0.000 0.762 304 F N -1.497 118.385 119.950 -0.113 0.000 2.840 304 F HA -0.139 4.384 4.527 -0.006 0.000 0.310 304 F C 0.455 176.179 175.800 -0.127 0.000 0.688 304 F CA 1.019 58.945 58.000 -0.123 0.000 1.286 304 F CB -1.654 37.298 39.000 -0.081 0.000 1.612 304 F HN 0.479 nan 8.300 nan 0.000 0.335 305 D N 2.134 122.535 120.400 0.002 0.000 2.402 305 D HA 0.333 4.970 4.640 -0.006 0.000 0.235 305 D C 1.202 177.430 176.300 -0.119 0.000 1.226 305 D CA 0.027 54.013 54.000 -0.023 0.000 0.918 305 D CB 0.513 41.311 40.800 -0.003 0.000 1.043 305 D HN 0.311 nan 8.370 nan 0.000 0.506 306 L N 0.528 121.630 121.223 -0.202 0.000 2.638 306 L HA 0.197 4.533 4.340 -0.006 0.000 0.232 306 L C 1.308 177.912 176.870 -0.444 0.000 1.099 306 L CA 0.036 54.635 54.840 -0.402 0.000 0.883 306 L CB 0.342 42.033 42.059 -0.614 0.000 1.136 306 L HN 0.196 nan 8.230 nan 0.000 0.492 307 A N 1.474 124.100 122.820 -0.323 0.000 3.077 307 A HA 0.560 4.877 4.320 -0.006 0.000 0.255 307 A C 0.773 178.327 177.584 -0.049 0.000 1.728 307 A CA -0.175 51.743 52.037 -0.199 0.000 1.383 307 A CB -0.691 18.366 19.000 0.094 0.000 1.097 307 A HN 0.210 nan 8.150 nan 0.000 0.634 308 A N 2.166 124.952 122.820 -0.055 0.000 2.371 308 A HA 0.623 4.939 4.320 -0.006 0.000 0.257 308 A C -2.348 175.212 177.584 -0.039 0.000 1.089 308 A CA -1.331 50.689 52.037 -0.028 0.000 0.794 308 A CB -0.068 18.914 19.000 -0.029 0.000 1.029 308 A HN 0.464 nan 8.150 nan 0.000 0.488 309 P HA 0.358 nan 4.420 nan 0.000 0.275 309 P C -0.186 177.117 177.300 0.004 0.000 1.228 309 P CA 0.068 63.125 63.100 -0.072 0.000 0.786 309 P CB 1.064 32.753 31.700 -0.018 0.000 0.927 310 T N -2.288 112.240 114.554 -0.044 0.000 2.901 310 T HA 0.310 4.656 4.350 -0.006 0.000 0.293 310 T C 1.106 175.843 174.700 0.060 0.000 1.084 310 T CA -0.766 61.348 62.100 0.023 0.000 1.008 310 T CB 0.533 69.373 68.868 -0.048 0.000 1.170 310 T HN -0.026 nan 8.240 nan 0.000 0.509 311 V N 1.589 121.565 119.914 0.104 0.000 2.231 311 V HA -0.272 3.845 4.120 -0.006 0.000 0.250 311 V C 2.730 178.755 176.094 -0.116 0.000 1.058 311 V CA 2.697 65.046 62.300 0.082 0.000 1.022 311 V CB -1.440 30.448 31.823 0.109 0.000 0.640 311 V HN 0.984 nan 8.190 nan 0.000 0.445 312 N N -0.271 118.191 118.700 -0.397 0.000 2.073 312 N HA -0.300 4.436 4.740 -0.006 0.000 0.199 312 N C 1.891 177.192 175.510 -0.349 0.000 1.023 312 N CA 2.315 55.120 53.050 -0.408 0.000 0.880 312 N CB -0.270 37.913 38.487 -0.507 0.000 1.052 312 N HN 0.606 nan 8.380 nan 0.000 0.449 313 Q N -1.593 117.990 119.800 -0.362 0.000 2.170 313 Q HA -0.098 4.238 4.340 -0.006 0.000 0.203 313 Q C 1.537 177.173 176.000 -0.608 0.000 0.976 313 Q CA 1.093 56.622 55.803 -0.456 0.000 0.858 313 Q CB -0.070 28.370 28.738 -0.496 0.000 0.907 313 Q HN 0.453 nan 8.270 nan 0.000 0.433 314 F N 0.021 119.735 119.950 -0.393 0.000 2.187 314 F HA -0.098 4.429 4.527 -0.001 0.000 0.295 314 F C 1.973 177.192 175.800 -0.969 0.000 1.091 314 F CA 0.654 58.258 58.000 -0.660 0.000 1.308 314 F CB -0.372 38.277 39.000 -0.585 0.000 1.030 314 F HN -0.009 nan 8.300 nan 0.000 0.487 315 L N 0.039 120.931 121.223 -0.552 0.000 1.971 315 L HA -0.291 4.045 4.340 -0.006 0.000 0.215 315 L C 2.788 178.905 176.870 -1.255 0.000 1.072 315 L CA 2.228 56.608 54.840 -0.767 0.000 0.758 315 L CB -1.246 40.459 42.059 -0.591 0.000 0.889 315 L HN 0.328 nan 8.230 nan 0.000 0.433 316 T N -3.149 110.845 114.554 -0.934 0.000 2.737 316 T HA -0.303 4.043 4.350 -0.006 0.000 0.269 316 T C 1.723 176.209 174.700 -0.358 0.000 1.040 316 T CA 1.532 63.257 62.100 -0.624 0.000 1.142 316 T CB -0.459 68.242 68.868 -0.279 0.000 0.861 316 T HN 0.407 nan 8.240 nan 0.000 0.456 317 Q N -0.226 119.368 119.800 -0.343 0.000 2.084 317 Q HA -0.087 4.250 4.340 -0.006 0.000 0.202 317 Q C 2.179 178.201 176.000 0.036 0.000 0.978 317 Q CA 1.473 57.201 55.803 -0.125 0.000 0.844 317 Q CB -0.290 28.409 28.738 -0.065 0.000 0.898 317 Q HN 0.635 nan 8.270 nan 0.000 0.426 318 Y N -0.921 119.257 120.300 -0.204 0.000 2.373 318 Y HA -0.121 4.425 4.550 -0.007 0.000 0.293 318 Y C 1.928 177.627 175.900 -0.335 0.000 1.129 318 Y CA 0.082 57.982 58.100 -0.333 0.000 1.226 318 Y CB -0.474 37.690 38.460 -0.494 0.000 1.000 318 Y HN 0.082 nan 8.280 nan 0.000 0.549 319 F N -0.098 119.726 119.950 -0.209 0.000 2.161 319 F HA -0.179 4.345 4.527 -0.006 0.000 0.300 319 F C 2.030 177.891 175.800 0.102 0.000 1.089 319 F CA 0.632 58.584 58.000 -0.081 0.000 1.282 319 F CB -1.501 37.505 39.000 0.010 0.000 1.010 319 F HN 0.019 nan 8.300 nan 0.000 0.485 320 L N -0.921 120.495 121.223 0.321 0.000 2.549 320 L HA -0.185 4.151 4.340 -0.006 0.000 0.230 320 L C 1.605 178.607 176.870 0.219 0.000 1.162 320 L CA 0.921 55.915 54.840 0.258 0.000 0.834 320 L CB -0.779 41.420 42.059 0.233 0.000 0.947 320 L HN 0.293 nan 8.230 nan 0.000 0.452 321 H N -0.782 118.381 119.070 0.154 0.000 2.520 321 H HA 0.171 4.724 4.556 -0.005 0.000 0.284 321 H C 0.432 175.866 175.328 0.177 0.000 1.037 321 H CA -0.102 56.020 56.048 0.123 0.000 1.168 321 H CB 0.714 30.515 29.762 0.066 0.000 1.497 321 H HN 0.367 nan 8.280 nan 0.000 0.547 322 Q N 2.453 122.443 119.800 0.317 0.000 2.314 322 Q HA 0.090 4.426 4.340 -0.006 0.000 0.259 322 Q C -0.674 175.418 176.000 0.154 0.000 0.951 322 Q CA -0.885 55.091 55.803 0.289 0.000 0.909 322 Q CB 1.104 30.083 28.738 0.402 0.000 1.236 322 Q HN 0.253 nan 8.270 nan 0.000 0.444 323 Q N 4.585 124.450 119.800 0.109 0.000 2.322 323 Q HA 0.371 4.707 4.340 -0.006 0.000 0.265 323 Q C -2.340 173.687 176.000 0.045 0.000 0.985 323 Q CA -1.907 53.933 55.803 0.060 0.000 0.849 323 Q CB 1.296 30.058 28.738 0.040 0.000 1.274 323 Q HN 0.526 nan 8.270 nan 0.000 0.449 324 P HA 0.290 nan 4.420 nan 0.000 0.226 324 P C 0.113 177.432 177.300 0.033 0.000 1.161 324 P CA 1.246 64.362 63.100 0.026 0.000 0.804 324 P CB 0.670 32.378 31.700 0.014 0.000 0.829 325 A N -1.968 120.870 122.820 0.032 0.000 3.445 325 A HA 0.118 4.435 4.320 -0.006 0.000 0.184 325 A C -0.434 177.150 177.584 0.000 0.000 1.331 325 A CA 0.362 52.416 52.037 0.029 0.000 1.364 325 A CB -0.850 18.161 19.000 0.017 0.000 1.117 325 A HN 0.072 nan 8.150 nan 0.000 0.502 326 N N -0.018 118.664 118.700 -0.030 0.000 2.482 326 N HA -0.166 4.571 4.740 -0.006 0.000 0.288 326 N C 0.598 176.032 175.510 -0.127 0.000 1.319 326 N CA 0.949 53.957 53.050 -0.070 0.000 0.671 326 N CB -1.470 36.989 38.487 -0.046 0.000 0.911 326 N HN 1.347 nan 8.380 nan 0.000 0.531 327 C N 1.265 120.456 119.300 -0.183 0.000 2.576 327 C HA 0.208 4.664 4.460 -0.006 0.000 0.267 327 C C 2.174 176.975 174.990 -0.316 0.000 1.364 327 C CA -0.194 58.688 59.018 -0.225 0.000 1.723 327 C CB -0.646 27.022 27.740 -0.121 0.000 1.778 327 C HN 0.649 nan 8.230 nan 0.000 0.572 328 K N 1.440 121.639 120.400 -0.335 0.000 2.103 328 K HA -0.009 4.307 4.320 -0.006 0.000 0.204 328 K C 1.991 178.552 176.600 -0.066 0.000 1.052 328 K CA 1.178 57.345 56.287 -0.199 0.000 0.945 328 K CB -0.025 32.381 32.500 -0.157 0.000 0.722 328 K HN 0.425 nan 8.250 nan 0.000 0.443 329 V N 1.806 121.676 119.914 -0.073 0.000 2.332 329 V HA -0.261 3.855 4.120 -0.006 0.000 0.248 329 V C 1.898 177.990 176.094 -0.003 0.000 1.055 329 V CA 1.899 64.188 62.300 -0.019 0.000 1.038 329 V CB -0.421 31.397 31.823 -0.008 0.000 0.651 329 V HN 0.375 nan 8.190 nan 0.000 0.450 330 E N -0.064 120.034 120.200 -0.170 0.000 2.047 330 E HA -0.163 4.184 4.350 -0.006 0.000 0.191 330 E C 2.457 179.069 176.600 0.020 0.000 0.987 330 E CA 1.480 57.616 56.400 -0.439 0.000 0.799 330 E CB -0.259 28.889 29.700 -0.921 0.000 0.752 330 E HN 0.463 nan 8.360 nan 0.000 0.449 331 S N 1.019 116.803 115.700 0.140 0.000 2.382 331 S HA -0.131 4.336 4.470 -0.006 0.000 0.228 331 S C 1.926 176.696 174.600 0.283 0.000 1.027 331 S CA 0.691 59.105 58.200 0.357 0.000 0.991 331 S CB -0.152 63.334 63.200 0.477 0.000 0.823 331 S HN 0.143 nan 8.310 nan 0.000 0.469 332 L N 1.550 122.876 121.223 0.171 0.000 2.093 332 L HA 0.073 4.409 4.340 -0.006 0.000 0.208 332 L C 2.219 179.169 176.870 0.134 0.000 1.085 332 L CA 1.737 56.644 54.840 0.112 0.000 0.755 332 L CB -0.783 41.307 42.059 0.052 0.000 0.904 332 L HN 0.230 nan 8.230 nan 0.000 0.435 333 A N -0.852 122.101 122.820 0.222 0.000 1.898 333 A HA -0.215 4.102 4.320 -0.006 0.000 0.216 333 A C 2.315 180.051 177.584 0.253 0.000 1.181 333 A CA 1.905 54.127 52.037 0.308 0.000 0.620 333 A CB -0.590 18.779 19.000 0.616 0.000 0.819 333 A HN 0.506 nan 8.150 nan 0.000 0.442 334 M N -1.657 118.133 119.600 0.316 0.000 2.108 334 M HA -0.082 4.394 4.480 -0.006 0.000 0.261 334 M C 1.838 178.112 176.300 -0.044 0.000 1.066 334 M CA 1.818 57.257 55.300 0.232 0.000 1.107 334 M CB -0.441 32.395 32.600 0.394 0.000 1.356 334 M HN 0.528 nan 8.290 nan 0.000 0.406 335 F N 0.378 120.040 119.950 -0.480 0.000 2.069 335 F HA -0.259 4.265 4.527 -0.005 0.000 0.298 335 F C 1.657 177.165 175.800 -0.486 0.000 1.113 335 F CA 1.938 59.362 58.000 -0.961 0.000 1.214 335 F CB -0.587 37.862 39.000 -0.917 0.000 0.978 335 F HN 0.079 nan 8.300 nan 0.000 0.474 336 L N 0.042 121.001 121.223 -0.441 0.000 2.012 336 L HA -0.178 4.158 4.340 -0.006 0.000 0.210 336 L C 2.835 179.480 176.870 -0.374 0.000 1.073 336 L CA 1.467 56.025 54.840 -0.470 0.000 0.748 336 L CB -1.745 40.151 42.059 -0.271 0.000 0.891 336 L HN 0.386 nan 8.230 nan 0.000 0.431 337 G N -0.685 107.999 108.800 -0.193 0.000 2.422 337 G HA2 -0.280 3.676 3.960 -0.006 0.000 0.218 337 G HA3 -0.280 3.676 3.960 -0.006 0.000 0.218 337 G C 1.489 176.319 174.900 -0.115 0.000 1.146 337 G CA 0.755 45.797 45.100 -0.097 0.000 0.769 337 G HN 0.395 nan 8.290 nan 0.000 0.547 338 E N -0.183 119.913 120.200 -0.173 0.000 2.106 338 E HA 0.013 4.359 4.350 -0.006 0.000 0.192 338 E C 2.543 178.942 176.600 -0.336 0.000 0.984 338 E CA 0.303 56.574 56.400 -0.215 0.000 0.806 338 E CB -0.172 29.448 29.700 -0.133 0.000 0.750 338 E HN 0.420 nan 8.360 nan 0.000 0.458 339 L N 0.762 121.682 121.223 -0.505 0.000 2.127 339 L HA -0.214 4.122 4.340 -0.006 0.000 0.211 339 L C 2.569 179.214 176.870 -0.375 0.000 1.089 339 L CA 1.426 55.981 54.840 -0.476 0.000 0.757 339 L CB -0.594 41.114 42.059 -0.584 0.000 0.899 339 L HN 0.261 nan 8.230 nan 0.000 0.434 340 S N -0.116 115.308 115.700 -0.461 0.000 2.447 340 S HA -0.116 4.350 4.470 -0.006 0.000 0.233 340 S C 1.868 176.346 174.600 -0.203 0.000 1.006 340 S CA 0.693 58.547 58.200 -0.577 0.000 0.957 340 S CB -0.607 62.079 63.200 -0.857 0.000 0.773 340 S HN 0.407 nan 8.310 nan 0.000 0.507 341 L N 0.681 121.791 121.223 -0.189 0.000 2.131 341 L HA -0.054 4.282 4.340 -0.006 0.000 0.210 341 L C 2.410 179.258 176.870 -0.038 0.000 1.092 341 L CA 0.825 55.592 54.840 -0.122 0.000 0.759 341 L CB -0.731 41.199 42.059 -0.215 0.000 0.903 341 L HN 0.307 nan 8.230 nan 0.000 0.435 342 I N -0.432 120.109 120.570 -0.048 0.000 2.315 342 I HA -0.157 4.009 4.170 -0.006 0.000 0.248 342 I C 0.433 176.601 176.117 0.086 0.000 1.117 342 I CA 1.314 62.614 61.300 0.000 0.000 1.404 342 I CB -0.601 37.343 38.000 -0.093 0.000 1.071 342 I HN 0.212 nan 8.210 nan 0.000 0.419 343 D N 1.133 121.622 120.400 0.147 0.000 2.590 343 D HA 0.371 5.007 4.640 -0.006 0.000 0.280 343 D C 1.485 177.896 176.300 0.185 0.000 1.197 343 D CA 0.004 54.127 54.000 0.204 0.000 0.967 343 D CB 1.179 42.169 40.800 0.317 0.000 0.987 343 D HN 0.012 nan 8.370 nan 0.000 0.508 344 A N 1.252 124.135 122.820 0.105 0.000 1.954 344 A HA -0.230 4.086 4.320 -0.006 0.000 0.222 344 A C 1.108 178.679 177.584 -0.022 0.000 1.199 344 A CA 1.484 53.552 52.037 0.052 0.000 0.657 344 A CB -0.166 18.831 19.000 -0.004 0.000 0.823 344 A HN 0.373 nan 8.150 nan 0.000 0.463 345 D N -1.891 118.474 120.400 -0.058 0.000 2.280 345 D HA 0.401 5.037 4.640 -0.006 0.000 0.236 345 D C -1.523 174.666 176.300 -0.186 0.000 1.082 345 D CA -2.164 51.758 54.000 -0.131 0.000 0.834 345 D CB 1.477 42.210 40.800 -0.112 0.000 1.100 345 D HN 0.039 nan 8.370 nan 0.000 0.486 346 P HA -0.076 nan 4.420 nan 0.000 0.226 346 P C 0.892 177.986 177.300 -0.343 0.000 1.161 346 P CA 0.527 63.385 63.100 -0.405 0.000 0.804 346 P CB 0.142 31.561 31.700 -0.469 0.000 0.829 347 Y N 0.088 120.397 120.300 0.014 0.000 2.315 347 Y HA -0.137 4.410 4.550 -0.004 0.000 0.288 347 Y C 2.278 178.176 175.900 -0.003 0.000 1.154 347 Y CA 0.529 58.679 58.100 0.082 0.000 1.229 347 Y CB -1.601 36.927 38.460 0.113 0.000 0.980 347 Y HN -0.153 nan 8.280 nan 0.000 0.540 348 L N 0.600 121.860 121.223 0.061 0.000 2.189 348 L HA -0.241 4.096 4.340 -0.006 0.000 0.214 348 L C 1.997 178.803 176.870 -0.106 0.000 1.097 348 L CA 1.526 56.372 54.840 0.011 0.000 0.764 348 L CB -0.815 41.251 42.059 0.012 0.000 0.900 348 L HN 0.205 nan 8.230 nan 0.000 0.436 349 K N -1.082 119.136 120.400 -0.303 0.000 2.442 349 K HA -0.116 4.201 4.320 -0.006 0.000 0.198 349 K C -0.231 176.038 176.600 -0.552 0.000 1.044 349 K CA 0.615 56.610 56.287 -0.487 0.000 0.948 349 K CB -0.334 31.757 32.500 -0.682 0.000 0.762 349 K HN 0.226 nan 8.250 nan 0.000 0.472 350 Y N 0.566 120.881 120.300 0.023 0.000 2.446 350 Y HA 0.340 4.879 4.550 -0.019 0.000 0.338 350 Y C 0.644 176.546 175.900 0.003 0.000 1.055 350 Y CA -1.282 56.821 58.100 0.005 0.000 1.101 350 Y CB 0.859 39.330 38.460 0.019 0.000 1.221 350 Y HN -0.234 nan 8.280 nan 0.000 0.460 351 L N 4.589 125.899 121.223 0.144 0.000 2.380 351 L HA 0.160 4.496 4.340 -0.006 0.000 0.273 351 L C -1.415 175.473 176.870 0.030 0.000 1.138 351 L CA -1.605 53.270 54.840 0.058 0.000 0.832 351 L CB 0.713 42.778 42.059 0.011 0.000 1.124 351 L HN 0.437 nan 8.230 nan 0.000 0.454 352 P HA -0.295 nan 4.420 nan 0.000 0.219 352 P C 1.683 178.913 177.300 -0.117 0.000 1.158 352 P CA 2.001 65.134 63.100 0.056 0.000 0.895 352 P CB 0.062 31.891 31.700 0.216 0.000 0.792 353 S N -1.641 113.751 115.700 -0.513 0.000 2.383 353 S HA -0.143 4.323 4.470 -0.006 0.000 0.229 353 S C 1.980 176.572 174.600 -0.013 0.000 1.030 353 S CA 1.719 59.577 58.200 -0.569 0.000 1.002 353 S CB -1.658 61.130 63.200 -0.686 0.000 0.829 353 S HN -0.009 nan 8.310 nan 0.000 0.467 354 V N 2.020 121.843 119.914 -0.151 0.000 2.283 354 V HA -0.036 4.080 4.120 -0.006 0.000 0.243 354 V C 2.485 178.440 176.094 -0.231 0.000 1.039 354 V CA 1.688 63.787 62.300 -0.335 0.000 1.016 354 V CB -0.704 30.903 31.823 -0.361 0.000 0.650 354 V HN 0.460 nan 8.190 nan 0.000 0.449 355 I N 0.634 121.132 120.570 -0.118 0.000 2.208 355 I HA -0.284 3.882 4.170 -0.006 0.000 0.245 355 I C 2.650 178.756 176.117 -0.018 0.000 1.097 355 I CA 1.622 62.868 61.300 -0.090 0.000 1.363 355 I CB -0.565 37.424 38.000 -0.019 0.000 1.051 355 I HN 0.301 nan 8.210 nan 0.000 0.413 356 A N 0.841 123.711 122.820 0.084 0.000 1.902 356 A HA -0.118 4.198 4.320 -0.006 0.000 0.217 356 A C 2.442 180.260 177.584 0.391 0.000 1.181 356 A CA 1.884 54.067 52.037 0.243 0.000 0.623 356 A CB -1.454 17.697 19.000 0.252 0.000 0.818 356 A HN 0.457 nan 8.150 nan 0.000 0.443 357 G N -0.343 108.613 108.800 0.259 0.000 2.480 357 G HA2 -0.056 3.900 3.960 -0.006 0.000 0.216 357 G HA3 -0.056 3.900 3.960 -0.006 0.000 0.216 357 G C 1.823 176.521 174.900 -0.337 0.000 1.200 357 G CA 1.792 46.727 45.100 -0.274 0.000 0.782 357 G HN 0.880 nan 8.290 nan 0.000 0.554 358 A N 1.021 123.658 122.820 -0.305 0.000 1.917 358 A HA 0.116 4.432 4.320 -0.006 0.000 0.219 358 A C 2.791 180.360 177.584 -0.026 0.000 1.182 358 A CA 2.741 54.659 52.037 -0.199 0.000 0.633 358 A CB -0.783 18.077 19.000 -0.233 0.000 0.819 358 A HN 0.910 nan 8.150 nan 0.000 0.448 359 A N -1.656 121.187 122.820 0.038 0.000 1.898 359 A HA 0.118 4.435 4.320 -0.006 0.000 0.214 359 A C 2.009 179.738 177.584 0.242 0.000 1.183 359 A CA 1.393 53.482 52.037 0.087 0.000 0.622 359 A CB -0.658 18.383 19.000 0.069 0.000 0.824 359 A HN 0.599 nan 8.150 nan 0.000 0.444 360 F N 0.705 120.783 119.950 0.213 0.000 2.095 360 F HA -0.198 4.324 4.527 -0.008 0.000 0.298 360 F C 2.194 178.186 175.800 0.320 0.000 1.104 360 F CA 2.117 60.331 58.000 0.356 0.000 1.232 360 F CB -0.799 38.533 39.000 0.553 0.000 0.987 360 F HN 0.518 nan 8.300 nan 0.000 0.475 361 H N -0.201 118.948 119.070 0.131 0.000 2.319 361 H HA -0.174 4.379 4.556 -0.006 0.000 0.299 361 H C 2.084 177.408 175.328 -0.007 0.000 1.092 361 H CA 2.319 58.369 56.048 0.003 0.000 1.302 361 H CB -0.712 28.999 29.762 -0.086 0.000 1.373 361 H HN 0.298 nan 8.280 nan 0.000 0.497 362 L N 0.248 121.393 121.223 -0.131 0.000 2.093 362 L HA 0.037 4.373 4.340 -0.006 0.000 0.208 362 L C 2.459 179.291 176.870 -0.064 0.000 1.085 362 L CA 1.837 56.590 54.840 -0.144 0.000 0.755 362 L CB -1.269 40.772 42.059 -0.030 0.000 0.904 362 L HN 0.423 nan 8.230 nan 0.000 0.435 363 A N -1.022 121.781 122.820 -0.027 0.000 1.929 363 A HA -0.122 4.195 4.320 -0.006 0.000 0.216 363 A C 2.293 179.840 177.584 -0.061 0.000 1.176 363 A CA 1.552 53.587 52.037 -0.003 0.000 0.628 363 A CB -0.681 18.376 19.000 0.096 0.000 0.816 363 A HN 0.434 nan 8.150 nan 0.000 0.444 364 L N -2.173 118.948 121.223 -0.171 0.000 1.994 364 L HA -0.211 4.125 4.340 -0.006 0.000 0.208 364 L C 2.550 179.367 176.870 -0.089 0.000 1.071 364 L CA 1.958 56.690 54.840 -0.180 0.000 0.745 364 L CB -0.565 41.328 42.059 -0.275 0.000 0.892 364 L HN 0.546 nan 8.230 nan 0.000 0.431 365 Y N 0.667 120.816 120.300 -0.251 0.000 2.114 365 Y HA -0.337 4.212 4.550 -0.002 0.000 0.282 365 Y C 2.713 178.551 175.900 -0.103 0.000 1.165 365 Y CA 2.279 60.253 58.100 -0.210 0.000 1.148 365 Y CB -0.603 37.630 38.460 -0.378 0.000 0.972 365 Y HN 0.154 nan 8.280 nan 0.000 0.504 366 T N -0.949 113.599 114.554 -0.011 0.000 2.720 366 T HA -0.174 4.172 4.350 -0.006 0.000 0.268 366 T C 1.980 176.643 174.700 -0.062 0.000 1.037 366 T CA 1.785 63.890 62.100 0.008 0.000 1.144 366 T CB -0.636 68.318 68.868 0.144 0.000 0.864 366 T HN 0.188 nan 8.240 nan 0.000 0.444 367 V N 1.230 121.105 119.914 -0.064 0.000 2.492 367 V HA 0.012 4.128 4.120 -0.006 0.000 0.241 367 V C 2.590 178.631 176.094 -0.088 0.000 1.041 367 V CA 1.760 64.024 62.300 -0.060 0.000 1.057 367 V CB -0.295 31.504 31.823 -0.040 0.000 0.711 367 V HN 0.676 nan 8.190 nan 0.000 0.468 368 T N -3.579 110.911 114.554 -0.107 0.000 3.040 368 T HA 0.378 4.724 4.350 -0.006 0.000 0.266 368 T C 1.502 176.118 174.700 -0.140 0.000 1.005 368 T CA 0.938 62.979 62.100 -0.099 0.000 0.906 368 T CB 0.902 69.732 68.868 -0.062 0.000 1.082 368 T HN 0.859 nan 8.240 nan 0.000 0.531 369 G N 1.444 110.089 108.800 -0.259 0.000 2.212 369 G HA2 -0.300 3.656 3.960 -0.006 0.000 0.266 369 G HA3 -0.300 3.656 3.960 -0.006 0.000 0.266 369 G C 0.128 174.949 174.900 -0.133 0.000 0.978 369 G CA 0.588 45.451 45.100 -0.395 0.000 0.632 369 G HN 0.699 nan 8.290 nan 0.000 0.537 370 Q N -0.108 119.687 119.800 -0.009 0.000 2.370 370 Q HA 0.679 5.016 4.340 -0.006 0.000 0.186 370 Q C 0.263 176.409 176.000 0.243 0.000 1.093 370 Q CA 0.247 56.111 55.803 0.103 0.000 1.142 370 Q CB 0.700 29.469 28.738 0.051 0.000 1.175 370 Q HN 0.272 nan 8.270 nan 0.000 0.625 371 S N -1.238 114.603 115.700 0.235 0.000 2.745 371 S HA 0.275 4.741 4.470 -0.006 0.000 0.306 371 S C -1.588 173.203 174.600 0.319 0.000 1.137 371 S CA -0.796 57.623 58.200 0.365 0.000 0.900 371 S CB 0.794 64.171 63.200 0.296 0.000 1.176 371 S HN 0.592 nan 8.310 nan 0.000 0.520 372 W N 5.538 126.916 121.300 0.129 0.000 2.613 372 W HA 0.104 4.764 4.660 0.000 0.000 0.342 372 W C -2.632 173.905 176.519 0.029 0.000 1.416 372 W CA -0.958 56.405 57.345 0.030 0.000 1.335 372 W CB 0.115 29.492 29.460 -0.139 0.000 1.396 372 W HN 0.325 nan 8.180 nan 0.000 0.572 373 P HA -0.031 nan 4.420 nan 0.000 0.278 373 P C 0.708 177.857 177.300 -0.252 0.000 1.238 373 P CA 0.290 63.319 63.100 -0.119 0.000 0.794 373 P CB 0.879 32.560 31.700 -0.032 0.000 0.955 374 E N 1.482 121.609 120.200 -0.121 0.000 2.267 374 E HA -0.172 4.175 4.350 -0.006 0.000 0.197 374 E C 1.304 177.825 176.600 -0.132 0.000 0.998 374 E CA 1.623 57.956 56.400 -0.110 0.000 0.830 374 E CB -1.224 28.451 29.700 -0.042 0.000 0.751 374 E HN 0.514 nan 8.360 nan 0.000 0.491 375 S N 1.434 117.074 115.700 -0.099 0.000 2.382 375 S HA -0.096 4.370 4.470 -0.006 0.000 0.228 375 S C 2.246 176.729 174.600 -0.194 0.000 1.027 375 S CA 0.927 59.109 58.200 -0.029 0.000 0.991 375 S CB -0.667 62.642 63.200 0.183 0.000 0.823 375 S HN 0.208 nan 8.310 nan 0.000 0.469 376 L N 0.702 121.633 121.223 -0.487 0.000 2.156 376 L HA 0.095 4.431 4.340 -0.006 0.000 0.208 376 L C 2.462 178.977 176.870 -0.592 0.000 1.095 376 L CA 0.743 55.066 54.840 -0.862 0.000 0.770 376 L CB -0.539 40.549 42.059 -1.618 0.000 0.914 376 L HN 0.283 nan 8.230 nan 0.000 0.439 377 I N -0.440 119.862 120.570 -0.447 0.000 2.151 377 I HA -0.342 3.824 4.170 -0.006 0.000 0.243 377 I C 2.749 178.817 176.117 -0.083 0.000 1.080 377 I CA 1.215 62.462 61.300 -0.088 0.000 1.339 377 I CB -0.256 37.740 38.000 -0.008 0.000 1.039 377 I HN 0.182 nan 8.210 nan 0.000 0.409 378 R N 1.093 121.522 120.500 -0.118 0.000 2.082 378 R HA -0.200 4.136 4.340 -0.006 0.000 0.234 378 R C 2.300 178.524 176.300 -0.127 0.000 1.136 378 R CA 1.691 57.735 56.100 -0.094 0.000 0.935 378 R CB -0.544 29.712 30.300 -0.074 0.000 0.842 378 R HN 0.246 nan 8.270 nan 0.000 0.430 379 K N -0.340 119.946 120.400 -0.190 0.000 2.044 379 K HA -0.177 4.139 4.320 -0.006 0.000 0.210 379 K C 1.610 178.056 176.600 -0.257 0.000 1.049 379 K CA 2.199 58.320 56.287 -0.276 0.000 0.927 379 K CB -0.174 32.099 32.500 -0.378 0.000 0.713 379 K HN 0.473 nan 8.250 nan 0.000 0.443 380 T N -4.330 110.113 114.554 -0.185 0.000 3.037 380 T HA 0.209 4.556 4.350 -0.006 0.000 0.252 380 T C 1.444 175.933 174.700 -0.351 0.000 1.073 380 T CA 0.692 62.678 62.100 -0.191 0.000 1.091 380 T CB 0.282 69.053 68.868 -0.163 0.000 0.935 380 T HN 0.443 nan 8.240 nan 0.000 0.488 381 G N 0.853 109.561 108.800 -0.153 0.000 2.189 381 G HA2 -0.247 3.710 3.960 -0.006 0.000 0.267 381 G HA3 -0.247 3.710 3.960 -0.006 0.000 0.267 381 G C -0.267 174.681 174.900 0.079 0.000 0.975 381 G CA 0.320 45.383 45.100 -0.061 0.000 0.644 381 G HN 0.606 nan 8.290 nan 0.000 0.537 382 Y N 2.120 122.519 120.300 0.164 0.000 2.327 382 Y HA 0.558 5.107 4.550 -0.002 0.000 0.336 382 Y C 1.328 177.365 175.900 0.228 0.000 1.035 382 Y CA -0.818 57.365 58.100 0.138 0.000 1.165 382 Y CB 0.869 39.383 38.460 0.091 0.000 1.181 382 Y HN 0.290 nan 8.280 nan 0.000 0.494 383 T N -0.566 114.140 114.554 0.254 0.000 2.862 383 T HA 0.356 4.703 4.350 -0.006 0.000 0.276 383 T C 1.340 176.030 174.700 -0.016 0.000 0.974 383 T CA -0.871 61.334 62.100 0.176 0.000 0.966 383 T CB 0.893 69.816 68.868 0.093 0.000 1.072 383 T HN 0.635 nan 8.240 nan 0.000 0.538 384 L N -0.106 121.081 121.223 -0.059 0.000 2.131 384 L HA -0.089 4.247 4.340 -0.006 0.000 0.210 384 L C 2.912 179.669 176.870 -0.189 0.000 1.092 384 L CA 1.569 56.266 54.840 -0.239 0.000 0.759 384 L CB -0.557 41.360 42.059 -0.237 0.000 0.903 384 L HN 0.797 nan 8.230 nan 0.000 0.435 385 E N 0.333 120.473 120.200 -0.101 0.000 2.097 385 E HA -0.224 4.122 4.350 -0.006 0.000 0.196 385 E C 2.235 178.778 176.600 -0.095 0.000 1.000 385 E CA 1.870 58.223 56.400 -0.078 0.000 0.804 385 E CB -0.052 29.627 29.700 -0.035 0.000 0.740 385 E HN 0.512 nan 8.360 nan 0.000 0.454 386 S N -0.894 114.747 115.700 -0.098 0.000 2.470 386 S HA 0.038 4.505 4.470 -0.006 0.000 0.225 386 S C 1.970 176.430 174.600 -0.234 0.000 1.006 386 S CA 0.320 58.451 58.200 -0.115 0.000 0.934 386 S CB -0.171 63.002 63.200 -0.046 0.000 0.778 386 S HN 0.247 nan 8.310 nan 0.000 0.517 387 L N 1.014 122.050 121.223 -0.311 0.000 2.341 387 L HA 0.108 4.444 4.340 -0.006 0.000 0.214 387 L C 2.750 179.430 176.870 -0.317 0.000 1.115 387 L CA 0.659 55.248 54.840 -0.418 0.000 0.820 387 L CB -0.436 41.285 42.059 -0.563 0.000 0.944 387 L HN 0.338 nan 8.230 nan 0.000 0.452 388 K N 1.031 121.293 120.400 -0.229 0.000 2.071 388 K HA -0.247 4.069 4.320 -0.006 0.000 0.217 388 K C -0.425 176.097 176.600 -0.130 0.000 1.054 388 K CA 2.249 58.440 56.287 -0.159 0.000 0.937 388 K CB -1.027 31.406 32.500 -0.112 0.000 0.719 388 K HN 0.191 nan 8.250 nan 0.000 0.454 389 P HA -0.156 nan 4.420 nan 0.000 0.215 389 P C 1.696 178.927 177.300 -0.115 0.000 1.157 389 P CA 1.201 64.273 63.100 -0.046 0.000 0.874 389 P CB -0.139 31.587 31.700 0.042 0.000 0.790 390 C N -1.291 117.759 119.300 -0.416 0.000 2.425 390 C HA -0.061 4.395 4.460 -0.006 0.000 0.277 390 C C 2.472 177.331 174.990 -0.218 0.000 1.280 390 C CA 0.433 59.064 59.018 -0.645 0.000 1.744 390 C CB -2.025 25.091 27.740 -1.040 0.000 1.989 390 C HN 0.098 nan 8.230 nan 0.000 0.491 391 L N 0.787 121.903 121.223 -0.179 0.000 2.141 391 L HA -0.054 4.282 4.340 -0.006 0.000 0.209 391 L C 2.330 179.219 176.870 0.030 0.000 1.094 391 L CA 1.970 56.767 54.840 -0.070 0.000 0.763 391 L CB -0.768 41.234 42.059 -0.094 0.000 0.908 391 L HN 0.257 nan 8.230 nan 0.000 0.437 392 M N -0.994 118.619 119.600 0.022 0.000 2.065 392 M HA -0.204 4.272 4.480 -0.006 0.000 0.259 392 M C 1.968 178.345 176.300 0.129 0.000 1.069 392 M CA 1.632 56.983 55.300 0.084 0.000 1.110 392 M CB -1.489 31.139 32.600 0.047 0.000 1.328 392 M HN 0.188 nan 8.290 nan 0.000 0.405 393 D N 0.568 121.033 120.400 0.109 0.000 2.104 393 D HA -0.122 4.515 4.640 -0.006 0.000 0.194 393 D C 2.106 178.564 176.300 0.265 0.000 0.994 393 D CA 0.999 55.081 54.000 0.137 0.000 0.830 393 D CB -0.384 40.480 40.800 0.106 0.000 0.959 393 D HN 0.145 nan 8.370 nan 0.000 0.452 394 L N 0.188 121.588 121.223 0.294 0.000 2.083 394 L HA -0.158 4.178 4.340 -0.006 0.000 0.209 394 L C 2.198 179.227 176.870 0.264 0.000 1.083 394 L CA 1.638 56.631 54.840 0.255 0.000 0.752 394 L CB -0.589 41.526 42.059 0.093 0.000 0.899 394 L HN 0.102 nan 8.230 nan 0.000 0.433 395 H N -1.049 118.108 119.070 0.145 0.000 2.290 395 H HA -0.167 4.384 4.556 -0.008 0.000 0.298 395 H C 2.187 177.612 175.328 0.163 0.000 1.087 395 H CA 1.977 58.126 56.048 0.170 0.000 1.291 395 H CB -0.023 29.800 29.762 0.102 0.000 1.369 395 H HN 0.291 nan 8.280 nan 0.000 0.492 396 Q N -0.137 119.688 119.800 0.042 0.000 2.012 396 Q HA -0.176 4.160 4.340 -0.006 0.000 0.211 396 Q C 2.466 178.504 176.000 0.063 0.000 1.009 396 Q CA 2.329 58.123 55.803 -0.015 0.000 0.866 396 Q CB -1.169 27.590 28.738 0.036 0.000 0.945 396 Q HN 0.519 nan 8.270 nan 0.000 0.414 397 T N 0.777 115.430 114.554 0.166 0.000 2.721 397 T HA -0.205 4.141 4.350 -0.006 0.000 0.268 397 T C 1.532 176.355 174.700 0.205 0.000 1.038 397 T CA 1.624 63.844 62.100 0.201 0.000 1.145 397 T CB -0.419 68.612 68.868 0.273 0.000 0.858 397 T HN 0.303 nan 8.240 nan 0.000 0.459 398 Y N 1.215 121.547 120.300 0.054 0.000 2.220 398 Y HA 0.094 4.640 4.550 -0.008 0.000 0.291 398 Y C 1.953 177.892 175.900 0.065 0.000 1.129 398 Y CA 0.547 58.694 58.100 0.078 0.000 1.161 398 Y CB -0.702 37.830 38.460 0.121 0.000 0.997 398 Y HN 0.174 nan 8.280 nan 0.000 0.522 399 L N -0.004 121.179 121.223 -0.066 0.000 2.027 399 L HA -0.195 4.141 4.340 -0.006 0.000 0.206 399 L C 2.116 178.952 176.870 -0.058 0.000 1.074 399 L CA 1.562 56.295 54.840 -0.179 0.000 0.745 399 L CB -0.417 41.495 42.059 -0.245 0.000 0.898 399 L HN 0.001 nan 8.230 nan 0.000 0.433 400 K N 0.056 120.463 120.400 0.011 0.000 2.555 400 K HA 0.030 4.346 4.320 -0.006 0.000 0.193 400 K C 1.926 178.605 176.600 0.132 0.000 1.032 400 K CA 0.446 56.769 56.287 0.060 0.000 1.004 400 K CB -0.004 32.538 32.500 0.070 0.000 0.804 400 K HN 0.257 nan 8.250 nan 0.000 0.496 401 A N 2.512 125.424 122.820 0.153 0.000 1.883 401 A HA -0.118 4.198 4.320 -0.006 0.000 0.217 401 A C -0.522 177.180 177.584 0.196 0.000 1.186 401 A CA 1.242 53.404 52.037 0.208 0.000 0.624 401 A CB -1.277 17.905 19.000 0.302 0.000 0.822 401 A HN 0.162 nan 8.150 nan 0.000 0.444 402 P HA -0.099 nan 4.420 nan 0.000 0.222 402 P C 0.947 178.310 177.300 0.106 0.000 1.147 402 P CA 0.918 64.087 63.100 0.115 0.000 0.790 402 P CB 0.028 31.770 31.700 0.070 0.000 0.780 403 Q N -2.106 117.754 119.800 0.100 0.000 2.444 403 Q HA -0.012 4.325 4.340 -0.006 0.000 0.206 403 Q C 0.661 176.709 176.000 0.080 0.000 0.948 403 Q CA 0.392 56.237 55.803 0.070 0.000 0.946 403 Q CB -0.915 27.844 28.738 0.035 0.000 1.027 403 Q HN 0.482 nan 8.270 nan 0.000 0.513 404 H N -0.080 119.023 119.070 0.055 0.000 2.707 404 H HA 0.222 4.773 4.556 -0.007 0.000 0.359 404 H C 0.776 176.135 175.328 0.053 0.000 1.113 404 H CA 0.479 56.559 56.048 0.055 0.000 1.422 404 H CB 1.320 31.122 29.762 0.067 0.000 1.443 404 H HN 0.101 nan 8.280 nan 0.000 0.591 405 A N 4.205 127.000 122.820 -0.041 0.000 2.019 405 A HA -0.134 4.182 4.320 -0.006 0.000 0.219 405 A C 0.769 178.472 177.584 0.199 0.000 1.164 405 A CA 0.967 53.041 52.037 0.063 0.000 0.644 405 A CB 0.057 19.043 19.000 -0.023 0.000 0.805 405 A HN 0.650 nan 8.150 nan 0.000 0.449 406 Q N -0.291 119.755 119.800 0.411 0.000 2.307 406 Q HA 0.465 4.801 4.340 -0.006 0.000 0.262 406 Q C -0.099 176.007 176.000 0.177 0.000 0.961 406 Q CA -0.104 55.848 55.803 0.248 0.000 0.882 406 Q CB 1.565 30.426 28.738 0.206 0.000 1.264 406 Q HN 0.312 nan 8.270 nan 0.000 0.446 407 Q N 0.629 120.513 119.800 0.141 0.000 2.139 407 Q HA 0.210 4.547 4.340 -0.006 0.000 0.219 407 Q C 0.440 176.518 176.000 0.130 0.000 0.805 407 Q CA 0.046 55.930 55.803 0.135 0.000 1.024 407 Q CB 1.029 29.845 28.738 0.130 0.000 1.163 407 Q HN 0.555 nan 8.270 nan 0.000 0.485 408 S N 0.873 116.642 115.700 0.115 0.000 2.382 408 S HA -0.052 4.414 4.470 -0.006 0.000 0.228 408 S C 1.949 176.633 174.600 0.140 0.000 1.027 408 S CA 0.872 59.138 58.200 0.110 0.000 0.991 408 S CB -0.005 63.251 63.200 0.093 0.000 0.823 408 S HN 0.340 nan 8.310 nan 0.000 0.469 409 I N 1.282 121.946 120.570 0.156 0.000 2.179 409 I HA -0.185 3.981 4.170 -0.006 0.000 0.242 409 I C 2.721 179.128 176.117 0.483 0.000 1.088 409 I CA 1.181 62.642 61.300 0.269 0.000 1.357 409 I CB -0.300 37.747 38.000 0.079 0.000 1.051 409 I HN 0.168 nan 8.210 nan 0.000 0.409 410 R N 0.589 121.338 120.500 0.415 0.000 2.091 410 R HA -0.162 4.174 4.340 -0.006 0.000 0.238 410 R C 2.233 178.670 176.300 0.227 0.000 1.136 410 R CA 1.247 57.577 56.100 0.384 0.000 0.959 410 R CB -0.318 30.156 30.300 0.290 0.000 0.856 410 R HN 0.392 nan 8.270 nan 0.000 0.437 411 E N 0.873 121.180 120.200 0.178 0.000 2.058 411 E HA -0.239 4.107 4.350 -0.006 0.000 0.194 411 E C 1.819 178.483 176.600 0.107 0.000 0.997 411 E CA 1.156 57.627 56.400 0.119 0.000 0.801 411 E CB -0.204 29.553 29.700 0.096 0.000 0.746 411 E HN 0.329 nan 8.360 nan 0.000 0.450 412 K N 0.011 120.480 120.400 0.116 0.000 2.097 412 K HA -0.137 4.179 4.320 -0.006 0.000 0.205 412 K C 1.420 177.976 176.600 -0.074 0.000 1.050 412 K CA 1.079 57.363 56.287 -0.004 0.000 0.938 412 K CB -0.055 32.393 32.500 -0.086 0.000 0.718 412 K HN 0.121 nan 8.250 nan 0.000 0.442 413 Y N 0.449 120.763 120.300 0.024 0.000 2.457 413 Y HA 0.164 4.711 4.550 -0.005 0.000 0.263 413 Y C 1.598 177.490 175.900 -0.014 0.000 1.164 413 Y CA 0.018 58.108 58.100 -0.016 0.000 1.274 413 Y CB 0.602 38.989 38.460 -0.123 0.000 1.097 413 Y HN -0.038 nan 8.280 nan 0.000 0.523 414 K N 0.182 120.650 120.400 0.114 0.000 2.155 414 K HA -0.038 4.278 4.320 -0.006 0.000 0.203 414 K C 0.283 176.928 176.600 0.075 0.000 1.052 414 K CA 0.333 56.660 56.287 0.068 0.000 0.948 414 K CB -0.032 32.500 32.500 0.054 0.000 0.728 414 K HN 0.250 nan 8.250 nan 0.000 0.448 415 N N 0.867 119.622 118.700 0.092 0.000 2.441 415 N HA -0.080 4.656 4.740 -0.006 0.000 0.251 415 N C 0.876 176.399 175.510 0.022 0.000 1.242 415 N CA 0.223 53.306 53.050 0.055 0.000 0.898 415 N CB 1.418 39.936 38.487 0.052 0.000 1.100 415 N HN 0.037 nan 8.380 nan 0.000 0.443 416 S N 1.495 117.168 115.700 -0.045 0.000 2.507 416 S HA -0.111 4.356 4.470 -0.006 0.000 0.235 416 S C 1.591 176.038 174.600 -0.255 0.000 0.988 416 S CA 0.822 58.958 58.200 -0.107 0.000 0.944 416 S CB 0.036 63.186 63.200 -0.085 0.000 0.762 416 S HN 0.577 nan 8.310 nan 0.000 0.526 417 K N 0.143 120.368 120.400 -0.292 0.000 2.009 417 K HA -0.135 4.182 4.320 -0.006 0.000 0.210 417 K C 0.439 176.650 176.600 -0.648 0.000 1.049 417 K CA 1.602 57.572 56.287 -0.529 0.000 0.929 417 K CB -0.295 31.797 32.500 -0.679 0.000 0.714 417 K HN 0.621 nan 8.250 nan 0.000 0.440 418 Y N 0.130 120.349 120.300 -0.134 0.000 2.718 418 Y HA 0.151 4.698 4.550 -0.005 0.000 0.322 418 Y C -0.373 175.610 175.900 0.138 0.000 1.122 418 Y CA 0.011 58.140 58.100 0.049 0.000 1.348 418 Y CB -0.443 38.118 38.460 0.168 0.000 1.174 418 Y HN 0.280 nan 8.280 nan 0.000 0.523 419 H N -1.546 117.585 119.070 0.100 0.000 3.179 419 H HA -0.208 4.344 4.556 -0.006 0.000 0.250 419 H C 1.726 177.094 175.328 0.066 0.000 1.142 419 H CA 0.916 57.003 56.048 0.064 0.000 1.165 419 H CB -1.439 28.357 29.762 0.057 0.000 1.253 419 H HN 0.623 nan 8.280 nan 0.000 0.325 420 G N -0.433 108.460 108.800 0.154 0.000 2.198 420 G HA2 -0.306 3.651 3.960 -0.006 0.000 0.257 420 G HA3 -0.306 3.651 3.960 -0.006 0.000 0.257 420 G C 1.146 176.076 174.900 0.051 0.000 1.042 420 G CA 0.945 46.101 45.100 0.093 0.000 0.791 420 G HN 1.103 nan 8.290 nan 0.000 0.502 421 V N -1.543 118.407 119.914 0.059 0.000 2.594 421 V HA -0.102 4.014 4.120 -0.006 0.000 0.253 421 V C 2.746 178.674 176.094 -0.277 0.000 1.069 421 V CA 2.553 64.820 62.300 -0.055 0.000 1.082 421 V CB -0.825 30.989 31.823 -0.014 0.000 0.680 421 V HN 1.132 nan 8.190 nan 0.000 0.469 422 S N 1.039 116.466 115.700 -0.456 0.000 2.469 422 S HA 0.005 4.471 4.470 -0.006 0.000 0.238 422 S C 1.713 176.204 174.600 -0.181 0.000 0.998 422 S CA 1.685 59.502 58.200 -0.638 0.000 0.957 422 S CB -0.736 62.174 63.200 -0.483 0.000 0.764 422 S HN 0.637 nan 8.310 nan 0.000 0.514 423 L N 0.511 121.682 121.223 -0.087 0.000 2.567 423 L HA 0.343 4.679 4.340 -0.006 0.000 0.225 423 L C 0.311 177.185 176.870 0.007 0.000 1.119 423 L CA -0.132 54.699 54.840 -0.016 0.000 0.871 423 L CB -0.314 41.745 42.059 0.000 0.000 1.036 423 L HN 0.223 nan 8.230 nan 0.000 0.459 424 L N 0.260 121.496 121.223 0.022 0.000 2.439 424 L HA 0.058 4.394 4.340 -0.006 0.000 0.269 424 L C 0.240 177.141 176.870 0.050 0.000 1.179 424 L CA -0.159 54.710 54.840 0.048 0.000 0.828 424 L CB 0.049 42.154 42.059 0.077 0.000 1.106 424 L HN 0.067 nan 8.230 nan 0.000 0.467 425 N N 3.136 121.848 118.700 0.020 0.000 2.438 425 N HA 0.121 4.858 4.740 -0.006 0.000 0.267 425 N C -2.280 173.215 175.510 -0.024 0.000 1.222 425 N CA -0.911 52.128 53.050 -0.019 0.000 0.930 425 N CB 0.398 38.875 38.487 -0.016 0.000 1.083 425 N HN 0.357 nan 8.380 nan 0.000 0.476 426 P HA -0.004 nan 4.420 nan 0.000 0.267 426 P C -2.522 174.771 177.300 -0.012 0.000 1.195 426 P CA -0.679 62.267 63.100 -0.257 0.000 0.773 426 P CB -0.169 31.118 31.700 -0.689 0.000 0.837 427 P HA 0.171 nan 4.420 nan 0.000 0.276 427 P C 0.163 177.588 177.300 0.207 0.000 1.244 427 P CA -0.119 63.063 63.100 0.137 0.000 0.801 427 P CB 1.102 32.912 31.700 0.184 0.000 1.006 428 E N -0.801 119.493 120.200 0.156 0.000 2.400 428 E HA 0.064 4.410 4.350 -0.006 0.000 0.195 428 E C 0.487 177.233 176.600 0.243 0.000 1.012 428 E CA 0.445 56.942 56.400 0.162 0.000 0.875 428 E CB 0.284 30.029 29.700 0.075 0.000 0.859 428 E HN 0.374 nan 8.360 nan 0.000 0.498 429 T N -0.224 114.440 114.554 0.183 0.000 2.916 429 T HA 0.399 4.746 4.350 -0.006 0.000 0.305 429 T C -0.167 174.548 174.700 0.024 0.000 1.119 429 T CA -0.655 61.515 62.100 0.116 0.000 1.008 429 T CB 1.359 70.281 68.868 0.090 0.000 1.129 429 T HN 0.005 nan 8.240 nan 0.000 0.480 430 L N 2.685 123.839 121.223 -0.116 0.000 2.664 430 L HA 0.313 4.649 4.340 -0.006 0.000 0.233 430 L C 0.572 177.308 176.870 -0.224 0.000 1.113 430 L CA -0.099 54.574 54.840 -0.278 0.000 0.896 430 L CB -0.354 41.484 42.059 -0.368 0.000 1.163 430 L HN 0.845 nan 8.230 nan 0.000 0.497 431 N N 1.599 120.251 118.700 -0.080 0.000 2.688 431 N HA -0.178 4.559 4.740 -0.006 0.000 0.258 431 N C -0.735 174.733 175.510 -0.070 0.000 1.016 431 N CA 0.707 53.731 53.050 -0.043 0.000 0.747 431 N CB -1.332 37.156 38.487 0.002 0.000 0.895 431 N HN 0.381 nan 8.380 nan 0.000 0.543 432 L N 0.000 121.180 121.223 -0.072 0.000 2.949 432 L HA 0.000 4.336 4.340 -0.006 0.000 0.249 432 L CA 0.000 54.800 54.840 -0.066 0.000 0.813 432 L CB 0.000 42.004 42.059 -0.091 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502