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 2baw_1_A DATA FIRST_RESID 211 DATA SEQUENCE LKAFSKHIYN AYLKNFNMTK KKARSILTXK AXXXXPFVIH DIETLWQAEK DATA SEQUENCE GLVWXXXXXX XXXXKEISVH VFYRCQCTTV ETVRELTEFA KSIPSFSSLF DATA SEQUENCE LNDQVTLLKY GVHEAIFAML ASIVNKDGLL VANGSGFVTR EFLRSLRKPF DATA SEQUENCE SDIIEPKFEF AVKFNALELD DSDLALFIAA IILCGDRPGL MNVPRVEAIQ DATA SEQUENCE DTILRALEFH LQANHPDAQQ LFPKLLQKMA DLRQLVTEHA QMMQRIKKTE DATA SEQUENCE TETSLHPLLQ EIYKD 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 211 L HA 0.000 nan 4.340 nan 0.000 0.249 211 L C 0.000 177.024 176.870 0.257 0.000 1.165 211 L CA 0.000 54.952 54.840 0.186 0.000 0.813 211 L CB 0.000 42.158 42.059 0.164 0.000 0.961 212 K N 0.635 121.136 120.400 0.168 0.000 2.148 212 K HA 0.112 4.433 4.320 0.000 0.000 0.204 212 K C 1.614 178.319 176.600 0.174 0.000 1.050 212 K CA 1.654 58.047 56.287 0.176 0.000 0.942 212 K CB -0.233 32.340 32.500 0.122 0.000 0.724 212 K HN 0.212 nan 8.250 nan 0.000 0.446 213 A N 1.205 124.120 122.820 0.158 0.000 1.898 213 A HA -0.075 4.245 4.320 0.000 0.000 0.216 213 A C 2.026 179.732 177.584 0.204 0.000 1.181 213 A CA 1.092 53.218 52.037 0.149 0.000 0.620 213 A CB -0.812 18.251 19.000 0.104 0.000 0.819 213 A HN 0.517 nan 8.150 nan 0.000 0.442 214 F N 0.650 120.652 119.950 0.087 0.000 2.171 214 F HA -0.138 4.389 4.527 0.000 0.000 0.300 214 F C 2.638 178.529 175.800 0.150 0.000 1.090 214 F CA 1.750 59.816 58.000 0.111 0.000 1.293 214 F CB -0.017 39.035 39.000 0.088 0.000 1.013 214 F HN 0.267 nan 8.300 nan 0.000 0.486 215 S N -0.016 115.766 115.700 0.137 0.000 2.387 215 S HA -0.189 4.281 4.470 0.000 0.000 0.226 215 S C 2.206 176.829 174.600 0.039 0.000 1.026 215 S CA 1.238 59.450 58.200 0.020 0.000 0.972 215 S CB -0.493 62.767 63.200 0.099 0.000 0.814 215 S HN 0.515 nan 8.310 nan 0.000 0.477 216 K N -0.606 119.872 120.400 0.130 0.000 2.148 216 K HA -0.161 4.159 4.320 0.000 0.000 0.204 216 K C 2.072 178.775 176.600 0.172 0.000 1.050 216 K CA 1.438 57.839 56.287 0.190 0.000 0.942 216 K CB -0.301 32.307 32.500 0.180 0.000 0.724 216 K HN 0.503 nan 8.250 nan 0.000 0.446 217 H N 0.483 119.558 119.070 0.009 0.000 2.423 217 H HA 0.032 4.588 4.556 0.000 0.000 0.297 217 H C 1.741 177.039 175.328 -0.049 0.000 1.075 217 H CA 1.524 57.555 56.048 -0.028 0.000 1.342 217 H CB 0.081 29.815 29.762 -0.048 0.000 1.395 217 H HN 0.147 nan 8.280 nan 0.000 0.530 218 I N -0.835 119.679 120.570 -0.093 0.000 2.233 218 I HA -0.276 3.894 4.170 0.000 0.000 0.243 218 I C 1.917 178.170 176.117 0.226 0.000 1.093 218 I CA 0.985 62.257 61.300 -0.048 0.000 1.380 218 I CB -0.340 37.571 38.000 -0.148 0.000 1.067 218 I HN 0.280 nan 8.210 nan 0.000 0.413 219 Y N 2.163 122.471 120.300 0.013 0.000 2.193 219 Y HA -0.286 4.264 4.550 0.000 0.000 0.285 219 Y C 2.293 178.258 175.900 0.108 0.000 1.166 219 Y CA 1.481 59.592 58.100 0.020 0.000 1.181 219 Y CB -0.746 37.687 38.460 -0.045 0.000 0.976 219 Y HN 0.245 nan 8.280 nan 0.000 0.520 220 N N -0.229 118.477 118.700 0.010 0.000 2.270 220 N HA -0.111 4.629 4.740 0.000 0.000 0.181 220 N C 1.939 177.427 175.510 -0.036 0.000 1.016 220 N CA 0.935 53.926 53.050 -0.099 0.000 0.870 220 N CB -0.163 38.267 38.487 -0.095 0.000 0.979 220 N HN 0.421 nan 8.380 nan 0.000 0.431 221 A N 0.758 123.578 122.820 -0.001 0.000 1.930 221 A HA -0.186 4.134 4.320 0.000 0.000 0.217 221 A C 2.022 179.775 177.584 0.282 0.000 1.175 221 A CA 0.940 53.011 52.037 0.057 0.000 0.627 221 A CB -0.872 18.095 19.000 -0.055 0.000 0.815 221 A HN 0.414 nan 8.150 nan 0.000 0.443 222 Y N 0.190 120.661 120.300 0.285 0.000 2.070 222 Y HA -0.209 4.341 4.550 0.000 0.000 0.280 222 Y C 1.924 177.868 175.900 0.074 0.000 1.148 222 Y CA 1.920 60.086 58.100 0.110 0.000 1.125 222 Y CB -0.387 38.169 38.460 0.160 0.000 0.975 222 Y HN 0.194 nan 8.280 nan 0.000 0.492 223 L N 1.125 122.510 121.223 0.269 0.000 2.189 223 L HA -0.224 4.117 4.340 0.000 0.000 0.214 223 L C 2.362 179.217 176.870 -0.024 0.000 1.097 223 L CA 1.831 56.719 54.840 0.080 0.000 0.764 223 L CB -1.025 40.985 42.059 -0.083 0.000 0.900 223 L HN 0.316 nan 8.230 nan 0.000 0.436 224 K N -1.412 118.957 120.400 -0.051 0.000 2.314 224 K HA 0.001 4.321 4.320 0.000 0.000 0.198 224 K C 1.288 177.802 176.600 -0.143 0.000 1.045 224 K CA 0.472 56.709 56.287 -0.085 0.000 0.988 224 K CB 0.303 32.757 32.500 -0.078 0.000 0.783 224 K HN 0.332 nan 8.250 nan 0.000 0.484 225 N N -0.493 118.056 118.700 -0.252 0.000 2.273 225 N HA 0.062 4.802 4.740 0.000 0.000 0.192 225 N C -0.845 174.323 175.510 -0.570 0.000 1.132 225 N CA 0.153 52.951 53.050 -0.421 0.000 0.887 225 N CB 0.649 38.833 38.487 -0.506 0.000 1.048 225 N HN -0.059 nan 8.380 nan 0.000 0.490 226 F N 1.057 120.854 119.950 -0.255 0.000 2.411 226 F HA 0.340 4.867 4.527 0.000 0.000 0.352 226 F C 1.505 177.181 175.800 -0.207 0.000 1.123 226 F CA -0.982 56.836 58.000 -0.302 0.000 1.044 226 F CB 1.102 39.768 39.000 -0.557 0.000 1.135 226 F HN -0.168 nan 8.300 nan 0.000 0.461 227 N N 1.632 120.357 118.700 0.041 0.000 2.244 227 N HA -0.107 4.633 4.740 0.000 0.000 0.183 227 N C 0.238 175.749 175.510 0.001 0.000 1.016 227 N CA 0.691 53.743 53.050 0.003 0.000 0.866 227 N CB 0.118 38.601 38.487 -0.008 0.000 0.980 227 N HN 0.467 nan 8.380 nan 0.000 0.430 228 M N 0.659 120.256 119.600 -0.005 0.000 2.227 228 M HA 0.239 4.719 4.480 0.000 0.000 0.335 228 M C -0.688 175.584 176.300 -0.047 0.000 1.053 228 M CA -0.601 54.686 55.300 -0.022 0.000 0.973 228 M CB 1.390 33.972 32.600 -0.029 0.000 1.623 228 M HN 0.006 nan 8.290 nan 0.000 0.434 229 T N 0.934 115.492 114.554 0.007 0.000 2.952 229 T HA 0.465 4.815 4.350 0.000 0.000 0.286 229 T C 0.757 175.502 174.700 0.075 0.000 1.024 229 T CA -0.809 61.331 62.100 0.067 0.000 1.029 229 T CB 1.501 70.475 68.868 0.176 0.000 1.094 229 T HN 0.832 nan 8.240 nan 0.000 0.515 230 K N 0.527 120.995 120.400 0.114 0.000 2.026 230 K HA -0.140 4.180 4.320 0.000 0.000 0.208 230 K C 2.194 178.835 176.600 0.069 0.000 1.048 230 K CA 1.525 57.860 56.287 0.080 0.000 0.929 230 K CB -0.265 32.283 32.500 0.080 0.000 0.713 230 K HN 0.639 nan 8.250 nan 0.000 0.439 231 K N 1.466 121.918 120.400 0.087 0.000 2.015 231 K HA -0.264 4.056 4.320 0.000 0.000 0.220 231 K C 2.040 178.671 176.600 0.052 0.000 1.055 231 K CA 2.371 58.700 56.287 0.070 0.000 0.951 231 K CB -0.234 32.321 32.500 0.092 0.000 0.725 231 K HN 0.073 nan 8.250 nan 0.000 0.449 232 K N -0.599 119.833 120.400 0.053 0.000 2.063 232 K HA -0.149 4.171 4.320 0.000 0.000 0.208 232 K C 1.994 178.612 176.600 0.029 0.000 1.048 232 K CA 1.381 57.690 56.287 0.035 0.000 0.928 232 K CB -0.307 32.211 32.500 0.031 0.000 0.713 232 K HN 0.318 nan 8.250 nan 0.000 0.442 233 A N 1.504 124.345 122.820 0.035 0.000 1.908 233 A HA -0.166 4.154 4.320 0.000 0.000 0.218 233 A C 1.985 179.589 177.584 0.035 0.000 1.181 233 A CA 1.368 53.427 52.037 0.037 0.000 0.627 233 A CB -0.385 18.641 19.000 0.043 0.000 0.818 233 A HN 0.231 nan 8.150 nan 0.000 0.445 234 R N 0.529 121.048 120.500 0.032 0.000 2.115 234 R HA -0.050 4.290 4.340 0.000 0.000 0.226 234 R C 2.472 178.777 176.300 0.008 0.000 1.100 234 R CA 1.527 57.640 56.100 0.022 0.000 0.980 234 R CB -1.503 28.810 30.300 0.021 0.000 0.875 234 R HN 0.739 nan 8.270 nan 0.000 0.445 235 S N 0.485 116.191 115.700 0.010 0.000 2.383 235 S HA -0.035 4.435 4.470 0.000 0.000 0.227 235 S C 2.146 176.741 174.600 -0.008 0.000 1.026 235 S CA 0.727 58.928 58.200 0.001 0.000 0.981 235 S CB -0.387 62.817 63.200 0.007 0.000 0.818 235 S HN 0.186 nan 8.310 nan 0.000 0.472 236 I N 1.627 122.194 120.570 -0.005 0.000 2.202 236 I HA -0.074 4.096 4.170 0.000 0.000 0.242 236 I C 2.082 178.172 176.117 -0.044 0.000 1.091 236 I CA 1.112 62.403 61.300 -0.016 0.000 1.368 236 I CB -0.396 37.604 38.000 0.001 0.000 1.058 236 I HN 0.243 nan 8.210 nan 0.000 0.410 237 L N 0.145 121.345 121.223 -0.039 0.000 2.642 237 L HA -0.045 4.295 4.340 0.000 0.000 0.236 237 L C 0.643 177.470 176.870 -0.072 0.000 1.169 237 L CA 0.212 55.005 54.840 -0.079 0.000 0.851 237 L CB -1.268 40.776 42.059 -0.025 0.000 0.968 237 L HN 0.378 nan 8.230 nan 0.000 0.453 247 F N 1.681 121.655 119.950 0.040 0.000 2.541 247 F HA 0.320 4.847 4.527 0.000 0.000 0.378 247 F C -0.011 175.861 175.800 0.120 0.000 1.068 247 F CA -0.030 58.007 58.000 0.062 0.000 1.199 247 F CB 0.470 39.491 39.000 0.035 0.000 1.091 247 F HN 0.016 nan 8.300 nan 0.000 0.555 248 V N 8.752 128.409 119.914 -0.428 0.000 2.408 248 V HA 0.159 4.280 4.120 0.000 0.000 0.267 248 V C 0.311 176.188 176.094 -0.362 0.000 1.047 248 V CA -0.419 61.762 62.300 -0.197 0.000 0.937 248 V CB 0.575 32.384 31.823 -0.024 0.000 0.999 248 V HN 0.495 nan 8.190 nan 0.000 0.472 249 I N 6.211 126.681 120.570 -0.167 0.000 2.315 249 I HA 0.360 4.530 4.170 0.000 0.000 0.291 249 I C 0.733 176.706 176.117 -0.240 0.000 1.006 249 I CA 0.008 61.170 61.300 -0.230 0.000 1.265 249 I CB 0.657 38.602 38.000 -0.091 0.000 1.387 249 I HN 0.933 nan 8.210 nan 0.000 0.475 250 H N 1.885 120.705 119.070 -0.417 0.000 3.650 250 H HA 0.375 4.931 4.556 0.000 0.000 0.260 250 H C -0.878 174.267 175.328 -0.305 0.000 1.194 250 H CA -0.573 55.310 56.048 -0.274 0.000 1.135 250 H CB 0.272 29.983 29.762 -0.085 0.000 1.612 250 H HN 0.548 nan 8.280 nan 0.000 0.703 251 D N -0.777 119.076 120.400 -0.912 0.000 2.779 251 D HA 0.134 4.775 4.640 0.000 0.000 0.331 251 D C 0.641 176.695 176.300 -0.410 0.000 1.331 251 D CA -0.726 53.001 54.000 -0.455 0.000 0.866 251 D CB 0.225 40.867 40.800 -0.263 0.000 1.409 251 D HN 0.021 nan 8.370 nan 0.000 0.486 252 I N -0.250 120.281 120.570 -0.064 0.000 2.226 252 I HA -0.162 4.008 4.170 0.000 0.000 0.245 252 I C 2.291 178.412 176.117 0.007 0.000 1.100 252 I CA 1.060 62.368 61.300 0.013 0.000 1.374 252 I CB -0.184 37.850 38.000 0.057 0.000 1.057 252 I HN 0.506 nan 8.210 nan 0.000 0.413 253 E N 1.009 121.195 120.200 -0.023 0.000 2.058 253 E HA -0.244 4.106 4.350 0.000 0.000 0.194 253 E C 2.206 178.892 176.600 0.144 0.000 0.997 253 E CA 2.416 58.853 56.400 0.062 0.000 0.801 253 E CB -0.042 29.670 29.700 0.020 0.000 0.746 253 E HN 0.586 nan 8.360 nan 0.000 0.450 254 T N -0.080 114.451 114.554 -0.038 0.000 2.821 254 T HA -0.157 4.193 4.350 0.000 0.000 0.267 254 T C 2.059 176.855 174.700 0.160 0.000 1.046 254 T CA 1.061 63.175 62.100 0.023 0.000 1.139 254 T CB -0.429 68.230 68.868 -0.348 0.000 0.871 254 T HN 0.099 nan 8.240 nan 0.000 0.454 255 L N -0.027 121.200 121.223 0.007 0.000 2.012 255 L HA 0.088 4.429 4.340 0.000 0.000 0.210 255 L C 2.317 179.307 176.870 0.201 0.000 1.073 255 L CA 1.618 56.521 54.840 0.106 0.000 0.748 255 L CB -1.170 40.910 42.059 0.036 0.000 0.891 255 L HN 0.455 nan 8.230 nan 0.000 0.431 256 W N 0.410 121.718 121.300 0.013 0.000 2.338 256 W HA -0.260 4.400 4.660 0.000 0.000 0.304 256 W C 2.688 179.239 176.519 0.053 0.000 1.212 256 W CA 2.091 59.439 57.345 0.004 0.000 1.264 256 W CB -0.280 29.169 29.460 -0.018 0.000 1.142 256 W HN 0.255 nan 8.180 nan 0.000 0.512 257 Q N -0.219 119.702 119.800 0.201 0.000 2.170 257 Q HA -0.109 4.231 4.340 0.000 0.000 0.203 257 Q C 2.317 178.250 176.000 -0.112 0.000 0.976 257 Q CA 2.198 58.009 55.803 0.013 0.000 0.858 257 Q CB -0.558 28.325 28.738 0.241 0.000 0.907 257 Q HN 0.321 nan 8.270 nan 0.000 0.433 258 A N 0.462 123.379 122.820 0.162 0.000 1.872 258 A HA -0.148 4.172 4.320 0.000 0.000 0.214 258 A C 1.743 179.453 177.584 0.210 0.000 1.187 258 A CA 1.214 53.384 52.037 0.223 0.000 0.614 258 A CB -0.357 18.994 19.000 0.587 0.000 0.826 258 A HN 0.223 nan 8.150 nan 0.000 0.442 259 E N 0.060 120.326 120.200 0.111 0.000 2.455 259 E HA -0.146 4.204 4.350 0.000 0.000 0.202 259 E C 1.444 177.963 176.600 -0.134 0.000 1.045 259 E CA 1.102 57.491 56.400 -0.018 0.000 0.872 259 E CB -0.052 29.562 29.700 -0.143 0.000 0.792 259 E HN 0.715 nan 8.360 nan 0.000 0.542 260 K N -1.215 119.042 120.400 -0.239 0.000 2.309 260 K HA 0.142 4.462 4.320 0.000 0.000 0.210 260 K C 2.144 178.637 176.600 -0.179 0.000 1.114 260 K CA 0.548 56.678 56.287 -0.262 0.000 0.912 260 K CB -0.351 31.878 32.500 -0.452 0.000 1.198 260 K HN 0.021 nan 8.250 nan 0.000 0.471 261 G N 2.588 111.250 108.800 -0.231 0.000 2.545 261 G HA2 -0.233 3.727 3.960 0.000 0.000 0.217 261 G HA3 -0.233 3.727 3.960 0.000 0.000 0.217 261 G C 1.337 176.134 174.900 -0.172 0.000 1.218 261 G CA 1.550 46.500 45.100 -0.250 0.000 0.787 261 G HN 0.260 nan 8.290 nan 0.000 0.571 262 L N -1.067 120.073 121.223 -0.137 0.000 2.685 262 L HA 0.764 5.105 4.340 0.000 0.000 0.233 262 L C 1.905 178.786 176.870 0.018 0.000 1.173 262 L CA 0.443 55.235 54.840 -0.080 0.000 0.961 262 L CB -0.699 41.291 42.059 -0.115 0.000 1.217 262 L HN 0.523 nan 8.230 nan 0.000 0.478 263 V N -1.457 118.498 119.914 0.068 0.000 0.679 263 V HA -0.398 3.723 4.120 0.000 0.000 0.092 263 V C 0.954 177.298 176.094 0.415 0.000 0.972 263 V CA 2.919 65.310 62.300 0.151 0.000 3.137 263 V CB -1.475 30.398 31.823 0.083 0.000 0.299 263 V HN 0.755 nan 8.190 nan 0.000 0.262 276 E N -0.041 120.134 120.200 -0.043 0.000 2.427 276 E HA 0.412 4.762 4.350 0.000 0.000 0.279 276 E C 0.617 177.186 176.600 -0.051 0.000 1.120 276 E CA -0.313 56.061 56.400 -0.044 0.000 0.869 276 E CB 1.084 30.755 29.700 -0.048 0.000 1.393 276 E HN 0.808 nan 8.360 nan 0.000 0.443 277 I N 1.016 121.572 120.570 -0.024 0.000 2.142 277 I HA -0.241 3.929 4.170 0.000 0.000 0.240 277 I C 1.833 177.941 176.117 -0.014 0.000 1.078 277 I CA 2.103 63.417 61.300 0.023 0.000 1.343 277 I CB -0.093 37.957 38.000 0.083 0.000 1.046 277 I HN 0.590 nan 8.210 nan 0.000 0.405 278 S N 0.183 115.823 115.700 -0.099 0.000 2.383 278 S HA -0.160 4.311 4.470 0.000 0.000 0.229 278 S C 1.897 176.167 174.600 -0.550 0.000 1.030 278 S CA 1.608 59.685 58.200 -0.206 0.000 1.002 278 S CB -0.391 62.760 63.200 -0.082 0.000 0.829 278 S HN 0.428 nan 8.310 nan 0.000 0.467 279 V N 1.324 120.863 119.914 -0.625 0.000 2.488 279 V HA -0.133 3.988 4.120 0.000 0.000 0.246 279 V C 2.322 178.006 176.094 -0.683 0.000 1.046 279 V CA 1.541 63.321 62.300 -0.868 0.000 1.053 279 V CB -0.708 30.703 31.823 -0.688 0.000 0.679 279 V HN 0.622 nan 8.190 nan 0.000 0.458 280 H N 0.191 119.001 119.070 -0.432 0.000 2.387 280 H HA -0.123 4.433 4.556 0.001 0.000 0.299 280 H C 2.210 177.469 175.328 -0.115 0.000 1.090 280 H CA 2.114 58.028 56.048 -0.224 0.000 1.332 280 H CB 0.151 29.857 29.762 -0.093 0.000 1.386 280 H HN 0.275 nan 8.280 nan 0.000 0.516 281 V N 0.936 120.825 119.914 -0.043 0.000 2.427 281 V HA -0.225 3.896 4.120 0.000 0.000 0.248 281 V C 2.451 178.552 176.094 0.011 0.000 1.051 281 V CA 1.727 64.038 62.300 0.018 0.000 1.048 281 V CB -0.999 30.902 31.823 0.130 0.000 0.666 281 V HN 0.295 nan 8.190 nan 0.000 0.456 282 F N 0.025 119.845 119.950 -0.216 0.000 2.134 282 F HA -0.189 4.338 4.527 0.000 0.000 0.299 282 F C 2.286 178.100 175.800 0.024 0.000 1.097 282 F CA 1.483 59.416 58.000 -0.113 0.000 1.264 282 F CB -0.392 38.434 39.000 -0.289 0.000 1.001 282 F HN 0.159 nan 8.300 nan 0.000 0.479 283 Y N 0.581 120.796 120.300 -0.141 0.000 2.181 283 Y HA -0.170 4.380 4.550 0.000 0.000 0.288 283 Y C 2.627 178.377 175.900 -0.250 0.000 1.146 283 Y CA 1.167 59.136 58.100 -0.219 0.000 1.164 283 Y CB -1.119 37.229 38.460 -0.187 0.000 0.982 283 Y HN -0.020 nan 8.280 nan 0.000 0.515 284 R N -0.692 119.733 120.500 -0.125 0.000 2.096 284 R HA -0.156 4.185 4.340 0.000 0.000 0.235 284 R C 2.325 178.626 176.300 0.002 0.000 1.127 284 R CA 1.268 57.298 56.100 -0.117 0.000 0.968 284 R CB -1.429 28.768 30.300 -0.172 0.000 0.861 284 R HN 0.371 nan 8.270 nan 0.000 0.440 285 C N 0.621 119.913 119.300 -0.014 0.000 2.429 285 C HA -0.074 4.387 4.460 0.000 0.000 0.277 285 C C 2.697 177.654 174.990 -0.055 0.000 1.262 285 C CA 0.529 59.549 59.018 0.004 0.000 1.733 285 C CB -0.756 26.999 27.740 0.025 0.000 2.010 285 C HN 0.518 nan 8.230 nan 0.000 0.483 286 Q N -0.432 119.273 119.800 -0.157 0.000 2.050 286 Q HA -0.196 4.144 4.340 0.000 0.000 0.202 286 Q C 2.429 178.367 176.000 -0.104 0.000 0.980 286 Q CA 1.898 57.615 55.803 -0.142 0.000 0.840 286 Q CB -0.374 28.265 28.738 -0.166 0.000 0.898 286 Q HN 0.732 nan 8.270 nan 0.000 0.424 287 C N 0.301 119.560 119.300 -0.068 0.000 2.385 287 C HA -0.183 4.277 4.460 0.000 0.000 0.275 287 C C 2.828 177.803 174.990 -0.024 0.000 1.207 287 C CA 1.419 60.413 59.018 -0.040 0.000 1.760 287 C CB -1.231 26.512 27.740 0.005 0.000 2.051 287 C HN 0.579 nan 8.230 nan 0.000 0.467 288 T N 0.742 115.304 114.554 0.013 0.000 2.777 288 T HA -0.157 4.194 4.350 0.000 0.000 0.266 288 T C 1.923 176.604 174.700 -0.031 0.000 1.040 288 T CA 2.221 64.335 62.100 0.023 0.000 1.141 288 T CB -0.558 68.350 68.868 0.066 0.000 0.868 288 T HN 0.850 nan 8.240 nan 0.000 0.444 289 T N 0.460 114.984 114.554 -0.050 0.000 2.857 289 T HA -0.009 4.341 4.350 0.000 0.000 0.266 289 T C 2.067 176.670 174.700 -0.163 0.000 1.048 289 T CA 0.714 62.752 62.100 -0.102 0.000 1.139 289 T CB -0.838 68.002 68.868 -0.046 0.000 0.874 289 T HN 0.179 nan 8.240 nan 0.000 0.455 290 V N 2.000 121.806 119.914 -0.179 0.000 2.343 290 V HA -0.110 4.010 4.120 0.000 0.000 0.247 290 V C 2.886 178.885 176.094 -0.159 0.000 1.051 290 V CA 2.202 64.355 62.300 -0.245 0.000 1.036 290 V CB -0.795 30.759 31.823 -0.449 0.000 0.654 290 V HN 0.496 nan 8.190 nan 0.000 0.451 291 E N 0.651 120.787 120.200 -0.106 0.000 2.077 291 E HA -0.183 4.167 4.350 0.000 0.000 0.193 291 E C 2.155 178.724 176.600 -0.052 0.000 0.989 291 E CA 2.134 58.498 56.400 -0.060 0.000 0.800 291 E CB -0.550 29.135 29.700 -0.024 0.000 0.746 291 E HN 0.578 nan 8.360 nan 0.000 0.452 292 T N -0.054 114.464 114.554 -0.061 0.000 2.867 292 T HA -0.063 4.287 4.350 0.000 0.000 0.268 292 T C 1.890 176.556 174.700 -0.056 0.000 1.057 292 T CA 1.037 63.114 62.100 -0.038 0.000 1.136 292 T CB -0.231 68.592 68.868 -0.075 0.000 0.874 292 T HN 0.001 nan 8.240 nan 0.000 0.466 293 V N 1.797 121.636 119.914 -0.124 0.000 2.287 293 V HA -0.238 3.882 4.120 0.000 0.000 0.248 293 V C 2.648 178.693 176.094 -0.080 0.000 1.053 293 V CA 1.698 63.920 62.300 -0.129 0.000 1.027 293 V CB -0.567 31.152 31.823 -0.173 0.000 0.646 293 V HN 0.418 nan 8.190 nan 0.000 0.447 294 R N -0.212 120.244 120.500 -0.074 0.000 2.096 294 R HA -0.204 4.136 4.340 0.000 0.000 0.240 294 R C 2.314 178.566 176.300 -0.079 0.000 1.139 294 R CA 1.931 57.993 56.100 -0.063 0.000 0.952 294 R CB -0.360 29.907 30.300 -0.055 0.000 0.854 294 R HN 0.644 nan 8.270 nan 0.000 0.436 295 E N 0.567 120.722 120.200 -0.075 0.000 2.072 295 E HA -0.146 4.204 4.350 0.000 0.000 0.191 295 E C 2.134 178.598 176.600 -0.226 0.000 0.985 295 E CA 0.848 57.148 56.400 -0.166 0.000 0.801 295 E CB -0.079 29.567 29.700 -0.089 0.000 0.750 295 E HN 0.286 nan 8.360 nan 0.000 0.452 296 L N 0.830 122.048 121.223 -0.009 0.000 2.083 296 L HA -0.172 4.168 4.340 0.000 0.000 0.209 296 L C 2.549 179.400 176.870 -0.032 0.000 1.083 296 L CA 1.138 56.027 54.840 0.081 0.000 0.752 296 L CB -0.458 41.660 42.059 0.099 0.000 0.899 296 L HN 0.151 nan 8.230 nan 0.000 0.433 297 T N -1.013 113.495 114.554 -0.078 0.000 2.708 297 T HA -0.150 4.201 4.350 0.000 0.000 0.266 297 T C 1.757 176.374 174.700 -0.139 0.000 1.037 297 T CA 1.203 63.243 62.100 -0.099 0.000 1.146 297 T CB -0.118 68.724 68.868 -0.044 0.000 0.865 297 T HN 0.294 nan 8.240 nan 0.000 0.435 298 E N 0.774 120.896 120.200 -0.130 0.000 2.106 298 E HA -0.053 4.297 4.350 0.000 0.000 0.192 298 E C 1.885 178.379 176.600 -0.176 0.000 0.984 298 E CA 0.649 56.964 56.400 -0.142 0.000 0.806 298 E CB -0.505 29.109 29.700 -0.144 0.000 0.750 298 E HN 0.529 nan 8.360 nan 0.000 0.458 299 F N 1.874 121.596 119.950 -0.380 0.000 2.102 299 F HA -0.133 4.394 4.527 0.001 0.000 0.298 299 F C 2.241 177.851 175.800 -0.316 0.000 1.105 299 F CA 1.470 59.244 58.000 -0.377 0.000 1.239 299 F CB -0.457 38.268 39.000 -0.458 0.000 0.991 299 F HN -0.020 nan 8.300 nan 0.000 0.474 300 A N 0.441 122.884 122.820 -0.628 0.000 1.877 300 A HA -0.199 4.121 4.320 0.000 0.000 0.216 300 A C 2.261 179.371 177.584 -0.789 0.000 1.186 300 A CA 1.874 53.262 52.037 -1.082 0.000 0.620 300 A CB -0.784 17.234 19.000 -1.636 0.000 0.822 300 A HN 0.456 nan 8.150 nan 0.000 0.443 301 K N 0.143 120.310 120.400 -0.389 0.000 2.152 301 K HA -0.075 4.245 4.320 0.000 0.000 0.206 301 K C 1.895 178.452 176.600 -0.071 0.000 1.048 301 K CA 1.444 57.716 56.287 -0.024 0.000 0.933 301 K CB -0.166 32.340 32.500 0.010 0.000 0.721 301 K HN 0.385 nan 8.250 nan 0.000 0.447 302 S N 0.684 116.270 115.700 -0.191 0.000 2.603 302 S HA 0.024 4.495 4.470 0.000 0.000 0.229 302 S C 0.605 175.086 174.600 -0.200 0.000 0.972 302 S CA 0.157 58.251 58.200 -0.176 0.000 0.935 302 S CB -0.294 62.790 63.200 -0.193 0.000 0.769 302 S HN 0.306 nan 8.310 nan 0.000 0.536 303 I N 0.704 121.147 120.570 -0.211 0.000 2.354 303 I HA 0.338 4.508 4.170 0.000 0.000 0.292 303 I C -2.428 173.733 176.117 0.073 0.000 0.989 303 I CA -2.715 58.528 61.300 -0.096 0.000 1.188 303 I CB 2.218 40.092 38.000 -0.211 0.000 1.342 303 I HN -0.133 nan 8.210 nan 0.000 0.457 304 P HA -0.161 nan 4.420 nan 0.000 0.214 304 P C 1.718 179.079 177.300 0.102 0.000 1.163 304 P CA 1.951 65.118 63.100 0.113 0.000 0.883 304 P CB 0.049 31.820 31.700 0.119 0.000 0.788 305 S N -0.800 114.981 115.700 0.135 0.000 2.380 305 S HA -0.270 4.200 4.470 0.000 0.000 0.229 305 S C 1.953 176.611 174.600 0.097 0.000 1.043 305 S CA 1.370 59.635 58.200 0.108 0.000 1.038 305 S CB -2.001 61.291 63.200 0.153 0.000 0.872 305 S HN 0.074 nan 8.310 nan 0.000 0.456 306 F N 2.545 122.492 119.950 -0.004 0.000 2.134 306 F HA -0.068 4.461 4.527 0.002 0.000 0.299 306 F C 2.529 178.306 175.800 -0.038 0.000 1.097 306 F CA 1.658 59.642 58.000 -0.028 0.000 1.264 306 F CB -0.569 38.393 39.000 -0.062 0.000 1.001 306 F HN 0.190 nan 8.300 nan 0.000 0.479 307 S N -0.573 115.206 115.700 0.132 0.000 2.453 307 S HA -0.131 4.339 4.470 0.000 0.000 0.231 307 S C 2.026 176.570 174.600 -0.094 0.000 1.005 307 S CA 1.095 59.312 58.200 0.028 0.000 0.949 307 S CB -0.333 62.911 63.200 0.074 0.000 0.774 307 S HN 0.402 nan 8.310 nan 0.000 0.510 308 S N 1.396 117.036 115.700 -0.100 0.000 2.423 308 S HA 0.099 4.569 4.470 0.000 0.000 0.231 308 S C 0.731 175.165 174.600 -0.277 0.000 1.014 308 S CA 0.433 58.534 58.200 -0.165 0.000 0.965 308 S CB -0.322 62.810 63.200 -0.114 0.000 0.785 308 S HN 0.395 nan 8.310 nan 0.000 0.495 309 L N 1.600 122.662 121.223 -0.269 0.000 2.461 309 L HA 0.188 4.528 4.340 0.000 0.000 0.272 309 L C 0.012 176.714 176.870 -0.281 0.000 1.197 309 L CA -0.479 54.193 54.840 -0.280 0.000 0.836 309 L CB -0.004 41.873 42.059 -0.303 0.000 1.105 309 L HN 0.121 nan 8.230 nan 0.000 0.477 310 F N 1.521 121.399 119.950 -0.121 0.000 2.518 310 F HA -0.027 4.499 4.527 -0.002 0.000 0.359 310 F C 1.061 176.791 175.800 -0.116 0.000 1.118 310 F CA -0.037 57.907 58.000 -0.094 0.000 1.287 310 F CB 0.383 39.346 39.000 -0.063 0.000 1.132 310 F HN 0.330 nan 8.300 nan 0.000 0.587 311 L N 3.469 124.770 121.223 0.129 0.000 2.189 311 L HA -0.284 4.057 4.340 0.000 0.000 0.214 311 L C 2.314 179.201 176.870 0.029 0.000 1.097 311 L CA 1.675 56.537 54.840 0.036 0.000 0.764 311 L CB -0.838 41.254 42.059 0.055 0.000 0.900 311 L HN 0.747 nan 8.230 nan 0.000 0.436 312 N N -1.657 117.075 118.700 0.054 0.000 2.188 312 N HA -0.203 4.537 4.740 0.000 0.000 0.184 312 N C 1.395 176.920 175.510 0.025 0.000 1.018 312 N CA 1.594 54.663 53.050 0.031 0.000 0.858 312 N CB -0.718 37.777 38.487 0.013 0.000 0.989 312 N HN 0.285 nan 8.380 nan 0.000 0.426 313 D N 1.003 121.415 120.400 0.019 0.000 2.144 313 D HA -0.103 4.537 4.640 0.000 0.000 0.199 313 D C 2.081 178.338 176.300 -0.073 0.000 0.984 313 D CA 0.856 54.848 54.000 -0.014 0.000 0.834 313 D CB -0.159 40.628 40.800 -0.022 0.000 0.955 313 D HN 0.470 nan 8.370 nan 0.000 0.465 314 Q N 0.032 119.729 119.800 -0.172 0.000 2.061 314 Q HA -0.115 4.225 4.340 0.000 0.000 0.204 314 Q C 2.364 178.412 176.000 0.081 0.000 0.984 314 Q CA 0.981 56.631 55.803 -0.254 0.000 0.846 314 Q CB -0.056 28.488 28.738 -0.323 0.000 0.902 314 Q HN 0.156 nan 8.270 nan 0.000 0.421 315 V N 0.520 120.472 119.914 0.062 0.000 2.343 315 V HA -0.264 3.856 4.120 0.000 0.000 0.247 315 V C 2.203 178.351 176.094 0.089 0.000 1.051 315 V CA 2.157 64.503 62.300 0.078 0.000 1.036 315 V CB -0.773 31.077 31.823 0.046 0.000 0.654 315 V HN 0.459 nan 8.190 nan 0.000 0.451 316 T N 0.323 114.938 114.554 0.103 0.000 2.684 316 T HA -0.177 4.173 4.350 0.000 0.000 0.267 316 T C 1.871 176.717 174.700 0.244 0.000 1.036 316 T CA 1.441 63.649 62.100 0.180 0.000 1.148 316 T CB -0.317 68.644 68.868 0.155 0.000 0.863 316 T HN 0.134 nan 8.240 nan 0.000 0.436 317 L N 0.618 121.955 121.223 0.190 0.000 2.017 317 L HA 0.054 4.394 4.340 0.000 0.000 0.208 317 L C 2.349 179.343 176.870 0.206 0.000 1.073 317 L CA 1.449 56.419 54.840 0.217 0.000 0.745 317 L CB -1.172 41.044 42.059 0.262 0.000 0.894 317 L HN 0.290 nan 8.230 nan 0.000 0.432 318 L N -0.921 120.417 121.223 0.192 0.000 2.093 318 L HA -0.228 4.112 4.340 0.000 0.000 0.208 318 L C 2.577 179.456 176.870 0.016 0.000 1.085 318 L CA 1.106 56.005 54.840 0.099 0.000 0.755 318 L CB -0.503 41.615 42.059 0.099 0.000 0.904 318 L HN 0.291 nan 8.230 nan 0.000 0.435 319 K N -0.088 120.308 120.400 -0.007 0.000 2.044 319 K HA -0.232 4.088 4.320 0.000 0.000 0.210 319 K C 1.788 178.237 176.600 -0.253 0.000 1.049 319 K CA 1.954 58.128 56.287 -0.188 0.000 0.927 319 K CB -0.111 32.205 32.500 -0.306 0.000 0.713 319 K HN 0.252 nan 8.250 nan 0.000 0.443 320 Y N -1.612 118.696 120.300 0.013 0.000 2.458 320 Y HA 0.209 4.759 4.550 0.000 0.000 0.254 320 Y C 1.971 177.880 175.900 0.014 0.000 1.120 320 Y CA 0.402 58.513 58.100 0.018 0.000 1.282 320 Y CB 0.950 39.424 38.460 0.024 0.000 1.109 320 Y HN 0.174 nan 8.280 nan 0.000 0.526 321 G N -1.593 107.280 108.800 0.122 0.000 2.850 321 G HA2 -0.013 3.948 3.960 0.000 0.000 0.211 321 G HA3 -0.013 3.948 3.960 0.000 0.000 0.211 321 G C 1.446 176.332 174.900 -0.022 0.000 1.124 321 G CA 0.340 45.475 45.100 0.058 0.000 0.769 321 G HN 0.197 nan 8.290 nan 0.000 0.535 322 V N 0.555 120.429 119.914 -0.067 0.000 2.427 322 V HA -0.109 4.012 4.120 0.000 0.000 0.248 322 V C 2.430 178.318 176.094 -0.344 0.000 1.051 322 V CA 2.055 64.246 62.300 -0.182 0.000 1.048 322 V CB -0.388 31.308 31.823 -0.212 0.000 0.666 322 V HN 0.508 nan 8.190 nan 0.000 0.456 323 H N -0.348 118.539 119.070 -0.305 0.000 2.462 323 H HA -0.037 4.519 4.556 0.000 0.000 0.292 323 H C 2.290 177.226 175.328 -0.653 0.000 1.049 323 H CA 1.484 57.175 56.048 -0.594 0.000 1.334 323 H CB 0.164 29.631 29.762 -0.491 0.000 1.404 323 H HN 0.512 nan 8.280 nan 0.000 0.544 324 E N 0.346 120.430 120.200 -0.192 0.000 2.051 324 E HA -0.189 4.161 4.350 0.000 0.000 0.192 324 E C 2.392 178.898 176.600 -0.156 0.000 0.991 324 E CA 0.917 57.239 56.400 -0.130 0.000 0.799 324 E CB -0.080 29.588 29.700 -0.054 0.000 0.748 324 E HN 0.512 nan 8.360 nan 0.000 0.449 325 A N 1.004 123.735 122.820 -0.147 0.000 1.898 325 A HA -0.161 4.160 4.320 0.000 0.000 0.216 325 A C 2.165 179.648 177.584 -0.170 0.000 1.181 325 A CA 1.040 53.016 52.037 -0.102 0.000 0.620 325 A CB -0.576 18.394 19.000 -0.050 0.000 0.819 325 A HN 0.139 nan 8.150 nan 0.000 0.442 326 I N -1.378 119.010 120.570 -0.304 0.000 2.163 326 I HA -0.253 3.918 4.170 0.000 0.000 0.243 326 I C 2.170 178.188 176.117 -0.164 0.000 1.085 326 I CA 1.317 62.425 61.300 -0.319 0.000 1.347 326 I CB -0.423 37.273 38.000 -0.506 0.000 1.044 326 I HN 0.268 nan 8.210 nan 0.000 0.408 327 F N 0.988 120.824 119.950 -0.189 0.000 2.186 327 F HA -0.073 4.454 4.527 0.001 0.000 0.299 327 F C 2.618 178.246 175.800 -0.285 0.000 1.090 327 F CA 0.693 58.539 58.000 -0.257 0.000 1.307 327 F CB -1.501 37.291 39.000 -0.347 0.000 1.019 327 F HN 0.002 nan 8.300 nan 0.000 0.489 328 A N -0.020 122.734 122.820 -0.110 0.000 1.883 328 A HA -0.219 4.101 4.320 0.000 0.000 0.217 328 A C 2.317 179.865 177.584 -0.060 0.000 1.186 328 A CA 1.857 53.787 52.037 -0.179 0.000 0.624 328 A CB -0.803 18.202 19.000 0.007 0.000 0.822 328 A HN 0.335 nan 8.150 nan 0.000 0.444 329 M N -0.924 118.649 119.600 -0.046 0.000 2.254 329 M HA -0.006 4.474 4.480 0.000 0.000 0.265 329 M C 2.142 178.423 176.300 -0.032 0.000 1.066 329 M CA 0.866 56.128 55.300 -0.064 0.000 1.123 329 M CB -0.338 32.133 32.600 -0.215 0.000 1.388 329 M HN 0.460 nan 8.290 nan 0.000 0.425 330 L N 0.246 121.460 121.223 -0.014 0.000 2.051 330 L HA -0.301 4.039 4.340 0.000 0.000 0.214 330 L C 2.687 179.561 176.870 0.008 0.000 1.076 330 L CA 1.669 56.503 54.840 -0.009 0.000 0.758 330 L CB -0.542 41.520 42.059 0.004 0.000 0.890 330 L HN 0.341 nan 8.230 nan 0.000 0.433 331 A N -0.881 121.983 122.820 0.073 0.000 1.927 331 A HA -0.300 4.021 4.320 0.000 0.000 0.220 331 A C 2.354 180.009 177.584 0.118 0.000 1.185 331 A CA 2.360 54.486 52.037 0.149 0.000 0.639 331 A CB -0.856 18.357 19.000 0.354 0.000 0.820 331 A HN 0.541 nan 8.150 nan 0.000 0.451 332 S N -0.648 115.113 115.700 0.101 0.000 2.380 332 S HA -0.158 4.312 4.470 0.000 0.000 0.229 332 S C 1.527 176.162 174.600 0.059 0.000 1.043 332 S CA 1.726 59.968 58.200 0.071 0.000 1.038 332 S CB -0.400 62.827 63.200 0.045 0.000 0.872 332 S HN 0.548 nan 8.310 nan 0.000 0.456 333 I N 1.083 121.679 120.570 0.044 0.000 3.875 333 I HA 0.109 4.279 4.170 0.000 0.000 0.329 333 I C -0.548 175.625 176.117 0.094 0.000 1.295 333 I CA 0.056 61.391 61.300 0.059 0.000 1.129 333 I CB 0.464 38.482 38.000 0.030 0.000 1.008 333 I HN 0.020 nan 8.210 nan 0.000 0.413 334 V N 1.846 121.809 119.914 0.081 0.000 2.581 334 V HA 0.369 4.489 4.120 0.000 0.000 0.303 334 V C -0.395 175.810 176.094 0.185 0.000 1.041 334 V CA -0.643 61.719 62.300 0.104 0.000 0.907 334 V CB 1.797 33.598 31.823 -0.036 0.000 0.994 334 V HN 0.412 nan 8.190 nan 0.000 0.442 335 N N 2.811 121.685 118.700 0.291 0.000 2.701 335 N HA 0.366 5.106 4.740 0.000 0.000 0.290 335 N C 0.666 176.367 175.510 0.319 0.000 1.338 335 N CA -0.862 52.342 53.050 0.255 0.000 0.799 335 N CB 0.785 39.395 38.487 0.205 0.000 1.491 335 N HN 0.512 nan 8.380 nan 0.000 0.540 336 K N -1.291 119.241 120.400 0.220 0.000 2.286 336 K HA -0.162 4.159 4.320 0.000 0.000 0.203 336 K C -0.411 176.264 176.600 0.124 0.000 1.045 336 K CA 1.649 58.041 56.287 0.174 0.000 0.935 336 K CB -0.234 32.325 32.500 0.097 0.000 0.737 336 K HN 0.478 nan 8.250 nan 0.000 0.460 337 D N 0.413 120.933 120.400 0.201 0.000 2.389 337 D HA 0.168 4.808 4.640 0.000 0.000 0.206 337 D C 0.877 177.277 176.300 0.165 0.000 1.055 337 D CA 0.873 54.974 54.000 0.168 0.000 0.856 337 D CB 1.200 42.140 40.800 0.233 0.000 0.957 337 D HN 0.481 nan 8.370 nan 0.000 0.509 338 G N 0.329 109.303 108.800 0.290 0.000 2.344 338 G HA2 0.398 4.359 3.960 0.000 0.000 0.282 338 G HA3 0.398 4.359 3.960 0.000 0.000 0.282 338 G C -2.051 172.857 174.900 0.013 0.000 1.281 338 G CA -0.542 44.541 45.100 -0.030 0.000 0.877 338 G HN 0.168 nan 8.290 nan 0.000 0.494 339 L N -1.811 119.153 121.223 -0.433 0.000 2.466 339 L HA 0.867 5.207 4.340 0.000 0.000 0.258 339 L C -0.773 176.060 176.870 -0.062 0.000 0.973 339 L CA -1.239 53.551 54.840 -0.083 0.000 0.826 339 L CB 1.769 43.801 42.059 -0.045 0.000 1.372 339 L HN 0.598 nan 8.230 nan 0.000 0.409 340 L N 3.228 124.558 121.223 0.178 0.000 2.456 340 L HA 0.574 4.915 4.340 0.000 0.000 0.272 340 L C 0.256 177.152 176.870 0.043 0.000 1.189 340 L CA -0.250 54.688 54.840 0.163 0.000 0.846 340 L CB 1.214 43.358 42.059 0.141 0.000 1.111 340 L HN 0.670 nan 8.230 nan 0.000 0.475 341 V N -0.080 119.826 119.914 -0.013 0.000 3.158 341 V HA 0.852 4.973 4.120 0.000 0.000 0.311 341 V C 0.251 176.188 176.094 -0.262 0.000 1.181 341 V CA -0.767 61.471 62.300 -0.105 0.000 1.054 341 V CB 1.435 33.212 31.823 -0.076 0.000 1.085 341 V HN 1.014 nan 8.190 nan 0.000 0.446 342 A N 1.554 124.131 122.820 -0.405 0.000 2.466 342 A HA -0.191 4.130 4.320 0.000 0.000 0.295 342 A C 0.871 178.310 177.584 -0.243 0.000 1.465 342 A CA 1.315 53.051 52.037 -0.501 0.000 0.744 342 A CB -2.544 15.900 19.000 -0.927 0.000 1.098 342 A HN 2.505 nan 8.150 nan 0.000 0.402 343 N N -2.145 116.473 118.700 -0.137 0.000 2.721 343 N HA -0.051 4.689 4.740 0.000 0.000 0.249 343 N C 1.604 177.079 175.510 -0.059 0.000 1.072 343 N CA 2.918 55.922 53.050 -0.077 0.000 0.710 343 N CB -1.121 37.328 38.487 -0.064 0.000 0.993 343 N HN 2.521 nan 8.380 nan 0.000 0.547 344 G N -2.302 106.468 108.800 -0.051 0.000 2.199 344 G HA2 -0.341 3.619 3.960 0.000 0.000 0.254 344 G HA3 -0.341 3.619 3.960 0.000 0.000 0.254 344 G C 0.897 175.789 174.900 -0.013 0.000 0.982 344 G CA 1.147 46.240 45.100 -0.012 0.000 0.632 344 G HN 1.024 nan 8.290 nan 0.000 0.529 345 S N -0.064 115.600 115.700 -0.060 0.000 2.428 345 S HA 0.404 4.874 4.470 0.000 0.000 0.230 345 S C 1.376 175.977 174.600 0.001 0.000 1.014 345 S CA 1.827 59.998 58.200 -0.049 0.000 0.957 345 S CB -0.155 62.983 63.200 -0.105 0.000 0.784 345 S HN 1.757 nan 8.310 nan 0.000 0.499 346 G N -0.250 108.534 108.800 -0.026 0.000 2.498 346 G HA2 0.605 4.565 3.960 0.000 0.000 0.312 346 G HA3 0.605 4.565 3.960 0.000 0.000 0.312 346 G C -1.857 173.141 174.900 0.165 0.000 1.230 346 G CA -0.722 44.419 45.100 0.069 0.000 0.968 346 G HN 0.240 nan 8.290 nan 0.000 0.481 347 F N 1.633 121.596 119.950 0.023 0.000 2.539 347 F HA 0.571 5.098 4.527 0.000 0.000 0.328 347 F C -0.636 175.203 175.800 0.066 0.000 1.148 347 F CA -0.877 57.148 58.000 0.041 0.000 0.940 347 F CB 2.115 41.131 39.000 0.028 0.000 1.194 347 F HN 0.317 nan 8.300 nan 0.000 0.438 348 V N 4.860 124.593 119.914 -0.302 0.000 2.394 348 V HA 0.366 4.486 4.120 0.000 0.000 0.282 348 V C 0.228 176.147 176.094 -0.292 0.000 1.031 348 V CA -0.572 61.645 62.300 -0.138 0.000 0.881 348 V CB 1.558 33.435 31.823 0.090 0.000 0.982 348 V HN 0.842 nan 8.190 nan 0.000 0.451 349 T N 2.201 116.707 114.554 -0.079 0.000 2.904 349 T HA 0.260 4.611 4.350 0.000 0.000 0.290 349 T C 1.049 175.754 174.700 0.008 0.000 1.018 349 T CA -0.397 61.666 62.100 -0.060 0.000 1.075 349 T CB 1.138 70.061 68.868 0.092 0.000 0.986 349 T HN 0.649 nan 8.240 nan 0.000 0.523 350 R N 0.521 120.942 120.500 -0.133 0.000 2.115 350 R HA -0.077 4.264 4.340 0.000 0.000 0.230 350 R C 1.954 178.131 176.300 -0.204 0.000 1.111 350 R CA 0.921 56.792 56.100 -0.383 0.000 0.976 350 R CB -0.108 29.647 30.300 -0.908 0.000 0.870 350 R HN 0.720 nan 8.270 nan 0.000 0.445 351 E N 0.209 120.362 120.200 -0.078 0.000 2.077 351 E HA -0.198 4.152 4.350 0.000 0.000 0.193 351 E C 1.598 178.235 176.600 0.062 0.000 0.989 351 E CA 0.992 57.385 56.400 -0.012 0.000 0.800 351 E CB -0.369 29.347 29.700 0.026 0.000 0.746 351 E HN 0.293 nan 8.360 nan 0.000 0.452 352 F N 1.362 121.314 119.950 0.003 0.000 2.069 352 F HA -0.241 4.286 4.527 0.000 0.000 0.298 352 F C 2.028 177.848 175.800 0.034 0.000 1.113 352 F CA 1.010 59.030 58.000 0.033 0.000 1.214 352 F CB -0.352 38.681 39.000 0.056 0.000 0.978 352 F HN -0.010 nan 8.300 nan 0.000 0.474 353 L N 0.856 122.019 121.223 -0.099 0.000 2.079 353 L HA -0.198 4.143 4.340 0.000 0.000 0.210 353 L C 2.532 179.314 176.870 -0.147 0.000 1.081 353 L CA 1.655 56.409 54.840 -0.145 0.000 0.752 353 L CB -1.264 40.844 42.059 0.082 0.000 0.896 353 L HN 0.166 nan 8.230 nan 0.000 0.433 354 R N -1.016 119.418 120.500 -0.110 0.000 2.148 354 R HA -0.095 4.245 4.340 0.000 0.000 0.227 354 R C 2.227 178.468 176.300 -0.099 0.000 1.103 354 R CA 1.256 57.304 56.100 -0.087 0.000 0.983 354 R CB -0.292 29.961 30.300 -0.078 0.000 0.874 354 R HN 0.521 nan 8.270 nan 0.000 0.451 355 S N 0.111 115.721 115.700 -0.149 0.000 2.562 355 S HA 0.069 4.540 4.470 0.000 0.000 0.221 355 S C 0.920 175.427 174.600 -0.154 0.000 0.975 355 S CA -0.144 57.979 58.200 -0.128 0.000 0.918 355 S CB -0.127 63.018 63.200 -0.091 0.000 0.772 355 S HN 0.071 nan 8.310 nan 0.000 0.531 356 L N 1.773 122.874 121.223 -0.204 0.000 2.476 356 L HA 0.290 4.630 4.340 0.000 0.000 0.264 356 L C 1.309 178.156 176.870 -0.038 0.000 1.224 356 L CA -0.827 53.927 54.840 -0.143 0.000 0.821 356 L CB 0.184 42.163 42.059 -0.133 0.000 1.101 356 L HN 0.150 nan 8.230 nan 0.000 0.488 357 R N 0.737 121.251 120.500 0.024 0.000 2.740 357 R HA -0.129 4.212 4.340 0.000 0.000 0.263 357 R C 1.062 177.367 176.300 0.008 0.000 0.997 357 R CA 0.318 56.446 56.100 0.047 0.000 1.108 357 R CB 0.313 30.697 30.300 0.139 0.000 0.969 357 R HN 0.491 nan 8.270 nan 0.000 0.431 358 K N 2.658 123.021 120.400 -0.061 0.000 2.148 358 K HA -0.077 4.243 4.320 0.000 0.000 0.204 358 K C -0.982 175.501 176.600 -0.195 0.000 1.050 358 K CA 1.154 57.378 56.287 -0.105 0.000 0.942 358 K CB -0.508 31.936 32.500 -0.094 0.000 0.724 358 K HN 0.372 nan 8.250 nan 0.000 0.446 359 P HA -0.109 nan 4.420 nan 0.000 0.215 359 P C 0.677 177.666 177.300 -0.519 0.000 1.157 359 P CA 1.273 64.034 63.100 -0.565 0.000 0.863 359 P CB -0.016 31.094 31.700 -0.983 0.000 0.787 360 F N 0.252 120.102 119.950 -0.165 0.000 2.407 360 F HA -0.047 4.480 4.527 0.000 0.000 0.299 360 F C 2.344 178.111 175.800 -0.055 0.000 1.097 360 F CA 1.310 59.228 58.000 -0.136 0.000 1.422 360 F CB -1.456 37.454 39.000 -0.150 0.000 1.067 360 F HN -0.021 nan 8.300 nan 0.000 0.539 361 S N -1.252 114.479 115.700 0.053 0.000 2.470 361 S HA -0.075 4.395 4.470 0.000 0.000 0.225 361 S C 1.447 176.052 174.600 0.008 0.000 1.006 361 S CA 0.703 58.914 58.200 0.018 0.000 0.934 361 S CB -0.305 62.879 63.200 -0.026 0.000 0.778 361 S HN 0.245 nan 8.310 nan 0.000 0.517 362 D N 2.337 122.721 120.400 -0.028 0.000 2.277 362 D HA 0.064 4.705 4.640 0.000 0.000 0.208 362 D C 1.992 178.295 176.300 0.004 0.000 0.962 362 D CA 0.963 54.946 54.000 -0.029 0.000 0.865 362 D CB -0.154 40.601 40.800 -0.075 0.000 0.939 362 D HN 0.658 nan 8.370 nan 0.000 0.510 363 I N -1.101 119.489 120.570 0.034 0.000 2.406 363 I HA -0.033 4.137 4.170 0.000 0.000 0.249 363 I C 2.242 178.424 176.117 0.109 0.000 1.122 363 I CA 0.645 61.997 61.300 0.086 0.000 1.431 363 I CB -0.229 37.862 38.000 0.153 0.000 1.087 363 I HN -0.164 nan 8.210 nan 0.000 0.424 364 I N 1.545 122.193 120.570 0.129 0.000 2.852 364 I HA -0.057 4.113 4.170 0.000 0.000 0.264 364 I C 2.261 178.495 176.117 0.195 0.000 1.179 364 I CA 1.261 62.644 61.300 0.139 0.000 1.480 364 I CB -0.355 37.764 38.000 0.198 0.000 1.111 364 I HN 0.129 nan 8.210 nan 0.000 0.441 365 E N 1.666 121.974 120.200 0.181 0.000 2.085 365 E HA -0.149 4.201 4.350 0.000 0.000 0.194 365 E C -0.546 176.159 176.600 0.174 0.000 0.994 365 E CA 1.936 58.456 56.400 0.199 0.000 0.801 365 E CB -1.434 28.313 29.700 0.079 0.000 0.743 365 E HN 0.357 nan 8.360 nan 0.000 0.453 366 P HA -0.103 nan 4.420 nan 0.000 0.220 366 P C 0.679 178.003 177.300 0.041 0.000 1.148 366 P CA 1.477 64.610 63.100 0.055 0.000 0.803 366 P CB 0.079 31.782 31.700 0.004 0.000 0.782 367 K N -1.281 119.087 120.400 -0.053 0.000 2.057 367 K HA -0.074 4.246 4.320 0.000 0.000 0.207 367 K C 1.746 178.340 176.600 -0.009 0.000 1.049 367 K CA 1.347 57.543 56.287 -0.152 0.000 0.931 367 K CB -1.231 31.053 32.500 -0.359 0.000 0.714 367 K HN 0.102 nan 8.250 nan 0.000 0.440 368 F N 1.503 121.471 119.950 0.031 0.000 2.095 368 F HA -0.181 4.346 4.527 0.001 0.000 0.298 368 F C 2.086 177.929 175.800 0.071 0.000 1.104 368 F CA 1.532 59.566 58.000 0.056 0.000 1.232 368 F CB -0.332 38.690 39.000 0.037 0.000 0.987 368 F HN 0.119 nan 8.300 nan 0.000 0.475 369 E N -0.698 119.660 120.200 0.264 0.000 2.085 369 E HA -0.271 4.080 4.350 0.000 0.000 0.194 369 E C 2.043 178.731 176.600 0.146 0.000 0.994 369 E CA 1.582 58.082 56.400 0.167 0.000 0.801 369 E CB -0.430 29.346 29.700 0.126 0.000 0.743 369 E HN 0.419 nan 8.360 nan 0.000 0.453 370 F N 1.204 121.179 119.950 0.042 0.000 2.084 370 F HA -0.157 4.371 4.527 0.001 0.000 0.296 370 F C 2.255 178.098 175.800 0.072 0.000 1.111 370 F CA 1.443 59.461 58.000 0.030 0.000 1.224 370 F CB -0.391 38.585 39.000 -0.039 0.000 0.991 370 F HN -0.038 nan 8.300 nan 0.000 0.471 371 A N 0.048 123.005 122.820 0.228 0.000 1.892 371 A HA -0.193 4.127 4.320 0.000 0.000 0.218 371 A C 2.294 179.934 177.584 0.094 0.000 1.188 371 A CA 2.324 54.466 52.037 0.176 0.000 0.631 371 A CB -1.482 17.582 19.000 0.106 0.000 0.822 371 A HN 0.310 nan 8.150 nan 0.000 0.447 372 V N 0.201 120.167 119.914 0.086 0.000 2.261 372 V HA -0.301 3.820 4.120 0.000 0.000 0.246 372 V C 2.470 178.557 176.094 -0.012 0.000 1.047 372 V CA 2.420 64.757 62.300 0.061 0.000 1.015 372 V CB -0.738 31.136 31.823 0.085 0.000 0.642 372 V HN 0.560 nan 8.190 nan 0.000 0.446 373 K N -0.896 119.468 120.400 -0.060 0.000 2.103 373 K HA -0.209 4.112 4.320 0.000 0.000 0.207 373 K C 2.111 178.614 176.600 -0.162 0.000 1.048 373 K CA 1.837 58.054 56.287 -0.117 0.000 0.930 373 K CB -0.365 32.050 32.500 -0.142 0.000 0.716 373 K HN 0.417 nan 8.250 nan 0.000 0.444 374 F N 2.651 122.350 119.950 -0.419 0.000 2.146 374 F HA -0.123 4.404 4.527 0.000 0.000 0.298 374 F C 1.771 177.444 175.800 -0.211 0.000 1.096 374 F CA 1.247 59.008 58.000 -0.399 0.000 1.275 374 F CB -0.167 38.552 39.000 -0.468 0.000 1.008 374 F HN 0.011 nan 8.300 nan 0.000 0.480 375 N N 0.646 119.298 118.700 -0.080 0.000 2.289 375 N HA -0.111 4.630 4.740 0.000 0.000 0.184 375 N C 1.954 177.373 175.510 -0.151 0.000 1.016 375 N CA 1.107 54.091 53.050 -0.109 0.000 0.872 375 N CB -0.693 37.795 38.487 0.002 0.000 0.973 375 N HN 0.359 nan 8.380 nan 0.000 0.433 376 A N 0.770 123.507 122.820 -0.139 0.000 2.084 376 A HA -0.088 4.233 4.320 0.000 0.000 0.221 376 A C 2.118 179.606 177.584 -0.161 0.000 1.161 376 A CA 0.886 52.851 52.037 -0.121 0.000 0.653 376 A CB -0.608 18.334 19.000 -0.097 0.000 0.802 376 A HN 0.273 nan 8.150 nan 0.000 0.457 377 L N -1.314 119.749 121.223 -0.267 0.000 2.395 377 L HA -0.015 4.325 4.340 0.000 0.000 0.218 377 L C 0.274 176.991 176.870 -0.255 0.000 1.130 377 L CA 0.548 55.206 54.840 -0.304 0.000 0.826 377 L CB -0.546 41.225 42.059 -0.479 0.000 0.941 377 L HN 0.463 nan 8.230 nan 0.000 0.451 378 E N 0.644 120.718 120.200 -0.209 0.000 2.340 378 E HA -0.199 4.152 4.350 0.000 0.000 0.240 378 E C -0.295 176.281 176.600 -0.039 0.000 1.154 378 E CA 0.000 56.345 56.400 -0.092 0.000 0.717 378 E CB -1.770 27.921 29.700 -0.015 0.000 1.250 378 E HN 0.441 nan 8.360 nan 0.000 0.386 379 L N 1.130 122.243 121.223 -0.183 0.000 2.452 379 L HA 0.207 4.547 4.340 0.000 0.000 0.267 379 L C 1.012 177.863 176.870 -0.031 0.000 1.188 379 L CA -0.057 54.705 54.840 -0.131 0.000 0.821 379 L CB 0.217 42.093 42.059 -0.305 0.000 1.102 379 L HN 0.157 nan 8.230 nan 0.000 0.470 380 D N -0.989 119.425 120.400 0.023 0.000 2.506 380 D HA 0.127 4.767 4.640 0.000 0.000 0.254 380 D C 0.308 176.561 176.300 -0.078 0.000 1.089 380 D CA -0.658 53.335 54.000 -0.012 0.000 1.050 380 D CB 0.692 41.484 40.800 -0.013 0.000 1.221 380 D HN 0.364 nan 8.370 nan 0.000 0.589 381 D N -0.613 119.738 120.400 -0.083 0.000 2.123 381 D HA -0.182 4.459 4.640 0.000 0.000 0.196 381 D C 1.936 177.898 176.300 -0.564 0.000 0.992 381 D CA 2.115 55.998 54.000 -0.196 0.000 0.833 381 D CB -0.082 40.787 40.800 0.115 0.000 0.954 381 D HN 0.506 nan 8.370 nan 0.000 0.455 382 S N 0.984 116.266 115.700 -0.696 0.000 2.383 382 S HA -0.152 4.318 4.470 0.000 0.000 0.227 382 S C 1.518 175.804 174.600 -0.523 0.000 1.026 382 S CA 0.970 58.536 58.200 -1.056 0.000 0.981 382 S CB -0.107 62.454 63.200 -1.064 0.000 0.818 382 S HN 0.059 nan 8.310 nan 0.000 0.472 383 D N 2.036 122.328 120.400 -0.181 0.000 2.117 383 D HA -0.016 4.624 4.640 0.000 0.000 0.197 383 D C 2.036 178.304 176.300 -0.054 0.000 0.987 383 D CA 1.081 55.065 54.000 -0.027 0.000 0.829 383 D CB -0.413 40.419 40.800 0.053 0.000 0.961 383 D HN 0.400 nan 8.370 nan 0.000 0.460 384 L N 0.796 121.937 121.223 -0.136 0.000 2.056 384 L HA -0.088 4.252 4.340 0.000 0.000 0.207 384 L C 2.637 179.480 176.870 -0.046 0.000 1.078 384 L CA 0.863 55.682 54.840 -0.034 0.000 0.749 384 L CB -0.447 41.592 42.059 -0.033 0.000 0.901 384 L HN -0.039 nan 8.230 nan 0.000 0.433 385 A N 0.385 122.976 122.820 -0.381 0.000 1.892 385 A HA -0.228 4.093 4.320 0.000 0.000 0.218 385 A C 2.260 179.937 177.584 0.155 0.000 1.188 385 A CA 1.787 53.724 52.037 -0.167 0.000 0.631 385 A CB -0.773 18.099 19.000 -0.213 0.000 0.822 385 A HN 0.369 nan 8.150 nan 0.000 0.447 386 L N -2.624 118.633 121.223 0.056 0.000 2.044 386 L HA -0.096 4.245 4.340 0.000 0.000 0.205 386 L C 2.469 179.473 176.870 0.224 0.000 1.075 386 L CA 1.400 56.316 54.840 0.126 0.000 0.747 386 L CB -0.502 41.587 42.059 0.050 0.000 0.903 386 L HN 0.487 nan 8.230 nan 0.000 0.435 387 F N 0.271 120.278 119.950 0.095 0.000 2.095 387 F HA -0.302 4.226 4.527 0.001 0.000 0.298 387 F C 2.379 178.262 175.800 0.138 0.000 1.104 387 F CA 1.567 59.642 58.000 0.125 0.000 1.232 387 F CB -0.089 38.998 39.000 0.145 0.000 0.987 387 F HN -0.043 nan 8.300 nan 0.000 0.475 388 I N 0.249 121.000 120.570 0.302 0.000 2.353 388 I HA -0.147 4.023 4.170 0.000 0.000 0.248 388 I C 2.345 178.618 176.117 0.259 0.000 1.119 388 I CA 1.556 62.993 61.300 0.229 0.000 1.417 388 I CB -1.231 36.900 38.000 0.217 0.000 1.078 388 I HN 0.219 nan 8.210 nan 0.000 0.421 389 A N 1.105 124.138 122.820 0.355 0.000 1.908 389 A HA -0.190 4.130 4.320 0.000 0.000 0.218 389 A C 2.509 180.170 177.584 0.129 0.000 1.181 389 A CA 2.100 54.289 52.037 0.253 0.000 0.627 389 A CB -0.965 18.154 19.000 0.198 0.000 0.818 389 A HN 0.531 nan 8.150 nan 0.000 0.445 390 A N -0.320 122.548 122.820 0.081 0.000 1.930 390 A HA -0.016 4.305 4.320 0.000 0.000 0.217 390 A C 2.109 179.663 177.584 -0.050 0.000 1.175 390 A CA 1.368 53.414 52.037 0.015 0.000 0.627 390 A CB -0.562 18.422 19.000 -0.026 0.000 0.815 390 A HN 0.497 nan 8.150 nan 0.000 0.443 391 I N -0.219 120.279 120.570 -0.120 0.000 2.163 391 I HA -0.281 3.889 4.170 0.000 0.000 0.243 391 I C 2.304 178.420 176.117 -0.001 0.000 1.085 391 I CA 1.471 62.708 61.300 -0.106 0.000 1.347 391 I CB -0.294 37.621 38.000 -0.141 0.000 1.044 391 I HN 0.319 nan 8.210 nan 0.000 0.408 392 I N 0.104 120.703 120.570 0.048 0.000 2.233 392 I HA -0.199 3.971 4.170 0.000 0.000 0.243 392 I C 0.982 177.175 176.117 0.126 0.000 1.093 392 I CA 0.962 62.313 61.300 0.085 0.000 1.380 392 I CB -0.097 37.941 38.000 0.064 0.000 1.067 392 I HN 0.084 nan 8.210 nan 0.000 0.413 393 L N 2.155 123.452 121.223 0.124 0.000 2.391 393 L HA 0.074 4.414 4.340 0.000 0.000 0.249 393 L C -0.139 176.785 176.870 0.090 0.000 1.308 393 L CA -0.117 54.809 54.840 0.143 0.000 1.209 393 L CB 0.033 42.191 42.059 0.165 0.000 1.401 393 L HN 0.324 nan 8.230 nan 0.000 0.416 394 C N 0.681 120.026 119.300 0.075 0.000 2.301 394 C HA 0.591 5.051 4.460 0.000 0.000 0.323 394 C C 1.714 176.723 174.990 0.031 0.000 1.265 394 C CA -0.667 58.375 59.018 0.041 0.000 1.503 394 C CB 0.309 28.065 27.740 0.027 0.000 2.195 394 C HN 0.837 nan 8.230 nan 0.000 0.477 395 G N 3.045 111.857 108.800 0.021 0.000 2.848 395 G HA2 -0.029 3.931 3.960 0.000 0.000 0.208 395 G HA3 -0.029 3.931 3.960 0.000 0.000 0.208 395 G C 0.964 175.857 174.900 -0.010 0.000 1.152 395 G CA 0.620 45.726 45.100 0.010 0.000 0.789 395 G HN 0.824 nan 8.290 nan 0.000 0.531 396 D N -0.088 120.300 120.400 -0.020 0.000 2.360 396 D HA 0.038 4.679 4.640 0.000 0.000 0.210 396 D C 0.945 177.189 176.300 -0.094 0.000 1.047 396 D CA -0.237 53.737 54.000 -0.043 0.000 0.854 396 D CB 0.160 40.941 40.800 -0.032 0.000 0.936 396 D HN -0.030 nan 8.370 nan 0.000 0.514 397 R N 1.282 121.717 120.500 -0.108 0.000 2.590 397 R HA 0.244 4.584 4.340 0.000 0.000 0.274 397 R C -2.273 173.850 176.300 -0.294 0.000 1.061 397 R CA -1.879 54.072 56.100 -0.249 0.000 1.081 397 R CB -0.973 29.242 30.300 -0.141 0.000 0.984 397 R HN 0.080 nan 8.270 nan 0.000 0.448 398 P HA 0.044 nan 4.420 nan 0.000 0.263 398 P C 0.588 177.797 177.300 -0.153 0.000 1.195 398 P CA 0.770 63.672 63.100 -0.330 0.000 0.762 398 P CB 0.450 31.890 31.700 -0.433 0.000 0.799 399 G N 2.508 111.271 108.800 -0.061 0.000 2.148 399 G HA2 -0.263 3.697 3.960 0.000 0.000 0.254 399 G HA3 -0.263 3.697 3.960 0.000 0.000 0.254 399 G C 0.064 174.968 174.900 0.006 0.000 0.981 399 G CA -0.525 44.573 45.100 -0.003 0.000 0.670 399 G HN 0.490 nan 8.290 nan 0.000 0.528 400 L N 0.112 121.328 121.223 -0.013 0.000 2.499 400 L HA 0.265 4.605 4.340 0.000 0.000 0.273 400 L C 2.008 178.879 176.870 0.002 0.000 1.195 400 L CA 0.403 55.244 54.840 0.002 0.000 0.882 400 L CB 0.923 42.977 42.059 -0.007 0.000 1.133 400 L HN 0.444 nan 8.230 nan 0.000 0.483 401 M N 3.266 122.873 119.600 0.011 0.000 2.191 401 M HA -0.031 4.449 4.480 0.000 0.000 0.262 401 M C 0.724 177.033 176.300 0.016 0.000 1.083 401 M CA 1.373 56.679 55.300 0.009 0.000 1.154 401 M CB 0.239 32.846 32.600 0.010 0.000 1.344 401 M HN 0.535 nan 8.290 nan 0.000 0.431 402 N N 0.898 119.614 118.700 0.027 0.000 3.112 402 N HA 0.186 4.926 4.740 0.000 0.000 0.270 402 N C 0.394 175.913 175.510 0.015 0.000 1.385 402 N CA -0.109 52.958 53.050 0.028 0.000 0.986 402 N CB 0.477 38.994 38.487 0.050 0.000 1.261 402 N HN 0.107 nan 8.380 nan 0.000 0.495 403 V N 2.569 122.488 119.914 0.009 0.000 2.282 403 V HA -0.158 3.963 4.120 0.000 0.000 0.249 403 V C -0.717 175.382 176.094 0.008 0.000 1.057 403 V CA 1.862 64.165 62.300 0.005 0.000 1.032 403 V CB -1.017 30.805 31.823 -0.001 0.000 0.645 403 V HN 0.463 nan 8.190 nan 0.000 0.447 404 P HA -0.136 nan 4.420 nan 0.000 0.217 404 P C 1.660 178.965 177.300 0.008 0.000 1.150 404 P CA 1.168 64.273 63.100 0.008 0.000 0.832 404 P CB -0.073 31.631 31.700 0.007 0.000 0.787 405 R N 0.345 120.850 120.500 0.008 0.000 2.091 405 R HA -0.104 4.236 4.340 0.000 0.000 0.238 405 R C 1.874 178.180 176.300 0.011 0.000 1.136 405 R CA 1.724 57.827 56.100 0.005 0.000 0.959 405 R CB -1.605 28.696 30.300 0.000 0.000 0.856 405 R HN -0.005 nan 8.270 nan 0.000 0.437 406 V N 0.936 120.858 119.914 0.015 0.000 2.307 406 V HA -0.196 3.924 4.120 0.000 0.000 0.245 406 V C 2.130 178.245 176.094 0.036 0.000 1.045 406 V CA 2.193 64.510 62.300 0.029 0.000 1.024 406 V CB -0.557 31.283 31.823 0.029 0.000 0.651 406 V HN 0.414 nan 8.190 nan 0.000 0.449 407 E N 0.384 120.599 120.200 0.025 0.000 2.085 407 E HA -0.253 4.097 4.350 0.000 0.000 0.194 407 E C 2.335 178.950 176.600 0.026 0.000 0.994 407 E CA 1.440 57.855 56.400 0.025 0.000 0.801 407 E CB -0.340 29.369 29.700 0.016 0.000 0.743 407 E HN 0.610 nan 8.360 nan 0.000 0.453 408 A N 0.993 123.824 122.820 0.017 0.000 1.902 408 A HA -0.177 4.144 4.320 0.000 0.000 0.217 408 A C 2.149 179.739 177.584 0.009 0.000 1.181 408 A CA 1.161 53.203 52.037 0.008 0.000 0.623 408 A CB -0.543 18.456 19.000 -0.002 0.000 0.818 408 A HN 0.148 nan 8.150 nan 0.000 0.443 409 I N -0.780 119.808 120.570 0.030 0.000 2.252 409 I HA -0.275 3.895 4.170 0.000 0.000 0.245 409 I C 2.762 178.934 176.117 0.092 0.000 1.102 409 I CA 1.662 62.998 61.300 0.060 0.000 1.385 409 I CB -0.354 37.707 38.000 0.101 0.000 1.064 409 I HN 0.504 nan 8.210 nan 0.000 0.414 410 Q N 0.986 120.837 119.800 0.084 0.000 2.050 410 Q HA -0.296 4.044 4.340 0.000 0.000 0.202 410 Q C 1.831 177.886 176.000 0.091 0.000 0.980 410 Q CA 2.291 58.150 55.803 0.093 0.000 0.840 410 Q CB -0.072 28.707 28.738 0.067 0.000 0.898 410 Q HN 0.425 nan 8.270 nan 0.000 0.424 411 D N -0.790 119.647 120.400 0.062 0.000 2.116 411 D HA -0.162 4.478 4.640 0.000 0.000 0.193 411 D C 1.633 177.966 176.300 0.054 0.000 0.998 411 D CA 2.090 56.124 54.000 0.056 0.000 0.836 411 D CB -0.073 40.746 40.800 0.031 0.000 0.951 411 D HN 0.273 nan 8.370 nan 0.000 0.449 412 T N -0.151 114.415 114.554 0.021 0.000 2.746 412 T HA -0.112 4.238 4.350 0.000 0.000 0.267 412 T C 2.089 176.847 174.700 0.096 0.000 1.039 412 T CA 1.096 63.173 62.100 -0.037 0.000 1.142 412 T CB -0.298 68.434 68.868 -0.227 0.000 0.866 412 T HN 0.199 nan 8.240 nan 0.000 0.444 413 I N 0.737 121.444 120.570 0.228 0.000 2.208 413 I HA -0.155 4.016 4.170 0.000 0.000 0.245 413 I C 2.254 178.532 176.117 0.268 0.000 1.097 413 I CA 1.272 62.793 61.300 0.368 0.000 1.363 413 I CB -0.412 37.771 38.000 0.305 0.000 1.051 413 I HN 0.190 nan 8.210 nan 0.000 0.413 414 L N 0.028 121.378 121.223 0.212 0.000 2.093 414 L HA -0.147 4.193 4.340 0.000 0.000 0.208 414 L C 2.721 179.679 176.870 0.147 0.000 1.085 414 L CA 1.222 56.220 54.840 0.263 0.000 0.755 414 L CB -0.487 41.737 42.059 0.275 0.000 0.904 414 L HN 0.177 nan 8.230 nan 0.000 0.435 415 R N -0.155 120.375 120.500 0.051 0.000 2.115 415 R HA -0.041 4.299 4.340 0.000 0.000 0.226 415 R C 2.379 178.699 176.300 0.033 0.000 1.100 415 R CA 1.093 57.136 56.100 -0.094 0.000 0.980 415 R CB -0.368 29.924 30.300 -0.014 0.000 0.875 415 R HN 0.305 nan 8.270 nan 0.000 0.445 416 A N 1.347 124.288 122.820 0.201 0.000 1.969 416 A HA -0.118 4.202 4.320 0.000 0.000 0.218 416 A C 2.051 179.793 177.584 0.263 0.000 1.169 416 A CA 0.812 53.037 52.037 0.312 0.000 0.635 416 A CB -0.280 18.977 19.000 0.428 0.000 0.810 416 A HN 0.187 nan 8.150 nan 0.000 0.445 417 L N 0.954 122.310 121.223 0.221 0.000 2.005 417 L HA -0.163 4.177 4.340 0.000 0.000 0.207 417 L C 2.529 179.506 176.870 0.179 0.000 1.072 417 L CA 2.764 57.762 54.840 0.264 0.000 0.744 417 L CB -0.817 41.475 42.059 0.388 0.000 0.895 417 L HN 0.681 nan 8.230 nan 0.000 0.433 418 E N -1.591 118.498 120.200 -0.186 0.000 2.153 418 E HA -0.266 4.084 4.350 0.000 0.000 0.194 418 E C 2.074 178.541 176.600 -0.221 0.000 0.988 418 E CA 1.384 57.475 56.400 -0.516 0.000 0.811 418 E CB -0.694 28.155 29.700 -1.418 0.000 0.746 418 E HN 0.416 nan 8.360 nan 0.000 0.466 419 F N 1.521 121.441 119.950 -0.050 0.000 2.146 419 F HA -0.108 4.419 4.527 -0.000 0.000 0.298 419 F C 2.575 178.415 175.800 0.067 0.000 1.096 419 F CA 1.324 59.328 58.000 0.007 0.000 1.275 419 F CB -0.994 38.020 39.000 0.024 0.000 1.008 419 F HN 0.217 nan 8.300 nan 0.000 0.480 420 H N 0.441 119.640 119.070 0.215 0.000 2.352 420 H HA -0.132 4.424 4.556 0.001 0.000 0.299 420 H C 2.151 177.560 175.328 0.135 0.000 1.097 420 H CA 1.756 57.893 56.048 0.147 0.000 1.311 420 H CB -0.190 29.647 29.762 0.125 0.000 1.377 420 H HN 0.225 nan 8.280 nan 0.000 0.504 421 L N 0.304 121.632 121.223 0.175 0.000 2.156 421 L HA -0.157 4.184 4.340 0.000 0.000 0.208 421 L C 2.834 179.760 176.870 0.093 0.000 1.095 421 L CA 0.781 55.706 54.840 0.142 0.000 0.770 421 L CB -0.429 41.719 42.059 0.148 0.000 0.914 421 L HN 0.302 nan 8.230 nan 0.000 0.439 422 Q N -0.027 119.820 119.800 0.080 0.000 2.096 422 Q HA -0.214 4.126 4.340 0.000 0.000 0.204 422 Q C 2.417 178.437 176.000 0.034 0.000 0.982 422 Q CA 1.815 57.661 55.803 0.071 0.000 0.850 422 Q CB -0.151 28.659 28.738 0.120 0.000 0.901 422 Q HN 0.585 nan 8.270 nan 0.000 0.422 423 A N 1.014 123.835 122.820 0.001 0.000 1.840 423 A HA -0.188 4.132 4.320 0.000 0.000 0.214 423 A C 1.764 179.275 177.584 -0.120 0.000 1.198 423 A CA 1.506 53.506 52.037 -0.061 0.000 0.608 423 A CB -0.825 18.125 19.000 -0.084 0.000 0.839 423 A HN 0.403 nan 8.150 nan 0.000 0.443 424 N N -1.515 117.057 118.700 -0.215 0.000 2.244 424 N HA -0.105 4.635 4.740 0.000 0.000 0.183 424 N C -0.192 175.113 175.510 -0.341 0.000 1.016 424 N CA 0.625 53.497 53.050 -0.297 0.000 0.866 424 N CB -0.027 38.215 38.487 -0.408 0.000 0.980 424 N HN 0.582 nan 8.380 nan 0.000 0.430 425 H N -0.568 118.445 119.070 -0.095 0.000 2.348 425 H HA 0.202 4.759 4.556 0.000 0.000 0.232 425 H C -1.890 173.416 175.328 -0.036 0.000 1.419 425 H CA -1.371 54.643 56.048 -0.057 0.000 1.416 425 H CB 1.671 31.406 29.762 -0.045 0.000 1.510 425 H HN 0.287 nan 8.280 nan 0.000 0.507 426 P HA -0.119 nan 4.420 nan 0.000 0.218 426 P C 0.990 178.308 177.300 0.029 0.000 1.149 426 P CA 1.085 64.197 63.100 0.021 0.000 0.817 426 P CB 0.558 32.254 31.700 -0.007 0.000 0.785 427 D N -0.707 119.711 120.400 0.030 0.000 2.271 427 D HA 0.065 4.705 4.640 0.000 0.000 0.206 427 D C 0.910 177.229 176.300 0.031 0.000 0.967 427 D CA 0.322 54.337 54.000 0.024 0.000 0.867 427 D CB -0.383 40.425 40.800 0.013 0.000 0.960 427 D HN 0.052 nan 8.370 nan 0.000 0.509 428 A N 1.091 123.942 122.820 0.051 0.000 2.438 428 A HA 0.449 4.770 4.320 0.000 0.000 0.280 428 A C 0.628 178.226 177.584 0.023 0.000 1.160 428 A CA -0.084 51.974 52.037 0.034 0.000 0.821 428 A CB -0.495 18.524 19.000 0.032 0.000 1.101 428 A HN 0.182 nan 8.150 nan 0.000 0.515 429 Q N 2.112 121.920 119.800 0.014 0.000 2.259 429 Q HA 0.502 4.842 4.340 0.000 0.000 0.249 429 Q C 0.674 176.683 176.000 0.016 0.000 0.914 429 Q CA -0.123 55.691 55.803 0.018 0.000 0.904 429 Q CB 0.036 28.782 28.738 0.014 0.000 1.213 429 Q HN 0.960 nan 8.270 nan 0.000 0.428 430 Q N -0.300 119.519 119.800 0.031 0.000 2.452 430 Q HA -0.242 4.098 4.340 0.000 0.000 0.248 430 Q C 0.990 177.010 176.000 0.035 0.000 0.874 430 Q CA 0.933 56.760 55.803 0.039 0.000 1.208 430 Q CB -1.869 26.883 28.738 0.024 0.000 1.569 430 Q HN 0.850 nan 8.270 nan 0.000 0.579 431 L N -0.231 121.009 121.223 0.029 0.000 2.017 431 L HA -0.106 4.234 4.340 0.000 0.000 0.208 431 L C 1.929 178.832 176.870 0.056 0.000 1.073 431 L CA 2.356 57.193 54.840 -0.005 0.000 0.745 431 L CB -0.587 41.432 42.059 -0.066 0.000 0.894 431 L HN 0.343 nan 8.230 nan 0.000 0.432 432 F N 1.094 121.032 119.950 -0.019 0.000 2.075 432 F HA -0.101 4.426 4.527 0.000 0.000 0.297 432 F C -0.495 175.326 175.800 0.036 0.000 1.113 432 F CA 1.617 59.625 58.000 0.013 0.000 1.218 432 F CB -1.766 37.233 39.000 -0.001 0.000 0.984 432 F HN 0.153 nan 8.300 nan 0.000 0.472 433 P HA -0.183 nan 4.420 nan 0.000 0.219 433 P C 1.196 178.451 177.300 -0.074 0.000 1.146 433 P CA 1.972 65.035 63.100 -0.063 0.000 0.808 433 P CB -0.159 31.563 31.700 0.036 0.000 0.779 434 K N -0.729 119.647 120.400 -0.040 0.000 2.103 434 K HA 0.004 4.324 4.320 0.000 0.000 0.204 434 K C 1.995 178.602 176.600 0.012 0.000 1.052 434 K CA 0.900 57.175 56.287 -0.019 0.000 0.945 434 K CB -0.478 32.001 32.500 -0.035 0.000 0.722 434 K HN 0.180 nan 8.250 nan 0.000 0.443 435 L N 0.840 122.061 121.223 -0.004 0.000 2.217 435 L HA -0.127 4.213 4.340 0.000 0.000 0.211 435 L C 2.140 179.128 176.870 0.196 0.000 1.107 435 L CA 0.736 55.683 54.840 0.179 0.000 0.783 435 L CB -0.291 41.896 42.059 0.212 0.000 0.919 435 L HN 0.193 nan 8.230 nan 0.000 0.442 436 L N -0.738 120.434 121.223 -0.086 0.000 2.056 436 L HA -0.211 4.129 4.340 0.000 0.000 0.207 436 L C 2.663 179.539 176.870 0.009 0.000 1.078 436 L CA 0.891 55.666 54.840 -0.109 0.000 0.749 436 L CB -0.420 41.496 42.059 -0.238 0.000 0.901 436 L HN 0.247 nan 8.230 nan 0.000 0.433 437 Q N 0.519 120.336 119.800 0.029 0.000 2.096 437 Q HA -0.208 4.132 4.340 0.000 0.000 0.204 437 Q C 2.139 178.228 176.000 0.148 0.000 0.982 437 Q CA 1.660 57.505 55.803 0.070 0.000 0.850 437 Q CB -0.013 28.758 28.738 0.054 0.000 0.901 437 Q HN 0.144 nan 8.270 nan 0.000 0.422 438 K N -0.210 120.329 120.400 0.231 0.000 2.063 438 K HA -0.115 4.205 4.320 0.000 0.000 0.208 438 K C 2.121 178.954 176.600 0.388 0.000 1.048 438 K CA 1.619 58.147 56.287 0.402 0.000 0.928 438 K CB -0.449 32.406 32.500 0.592 0.000 0.713 438 K HN 0.394 nan 8.250 nan 0.000 0.442 439 M N 0.222 119.988 119.600 0.276 0.000 2.108 439 M HA -0.169 4.311 4.480 0.000 0.000 0.261 439 M C 2.331 178.669 176.300 0.064 0.000 1.066 439 M CA 1.805 57.153 55.300 0.079 0.000 1.107 439 M CB -0.400 32.149 32.600 -0.084 0.000 1.356 439 M HN 0.154 nan 8.290 nan 0.000 0.406 440 A N 0.343 123.209 122.820 0.077 0.000 1.898 440 A HA -0.175 4.145 4.320 0.000 0.000 0.216 440 A C 1.656 179.295 177.584 0.091 0.000 1.181 440 A CA 1.985 54.061 52.037 0.065 0.000 0.620 440 A CB -0.702 18.332 19.000 0.056 0.000 0.819 440 A HN 0.394 nan 8.150 nan 0.000 0.442 441 D N 0.106 120.595 120.400 0.149 0.000 2.144 441 D HA -0.104 4.537 4.640 0.000 0.000 0.199 441 D C 1.851 178.222 176.300 0.119 0.000 0.984 441 D CA 0.823 54.936 54.000 0.187 0.000 0.834 441 D CB -0.360 40.642 40.800 0.335 0.000 0.955 441 D HN 0.445 nan 8.370 nan 0.000 0.465 442 L N 0.121 121.384 121.223 0.068 0.000 2.083 442 L HA -0.146 4.194 4.340 0.000 0.000 0.209 442 L C 2.508 179.373 176.870 -0.008 0.000 1.083 442 L CA 0.783 55.566 54.840 -0.094 0.000 0.752 442 L CB -0.171 41.828 42.059 -0.099 0.000 0.899 442 L HN -0.045 nan 8.230 nan 0.000 0.433 443 R N 0.149 120.666 120.500 0.030 0.000 2.083 443 R HA -0.248 4.092 4.340 0.000 0.000 0.237 443 R C 2.307 178.646 176.300 0.065 0.000 1.137 443 R CA 1.721 57.850 56.100 0.049 0.000 0.951 443 R CB -0.304 30.022 30.300 0.042 0.000 0.851 443 R HN 0.182 nan 8.270 nan 0.000 0.434 444 Q N -0.149 119.688 119.800 0.060 0.000 2.119 444 Q HA -0.083 4.257 4.340 0.000 0.000 0.201 444 Q C 1.852 177.890 176.000 0.064 0.000 0.972 444 Q CA 1.475 57.316 55.803 0.063 0.000 0.847 444 Q CB -0.382 28.395 28.738 0.064 0.000 0.903 444 Q HN 0.391 nan 8.270 nan 0.000 0.433 445 L N -0.751 120.497 121.223 0.042 0.000 2.083 445 L HA -0.110 4.230 4.340 0.000 0.000 0.209 445 L C 1.988 178.932 176.870 0.124 0.000 1.083 445 L CA 1.436 56.288 54.840 0.019 0.000 0.752 445 L CB -0.486 41.498 42.059 -0.125 0.000 0.899 445 L HN 0.139 nan 8.230 nan 0.000 0.433 446 V N -1.394 118.632 119.914 0.185 0.000 2.548 446 V HA -0.222 3.898 4.120 0.000 0.000 0.249 446 V C 2.424 178.654 176.094 0.227 0.000 1.055 446 V CA 1.880 64.350 62.300 0.283 0.000 1.065 446 V CB -0.746 31.206 31.823 0.215 0.000 0.681 446 V HN 0.489 nan 8.190 nan 0.000 0.462 447 T N 1.027 115.671 114.554 0.149 0.000 2.684 447 T HA -0.237 4.113 4.350 0.000 0.000 0.267 447 T C 1.823 176.576 174.700 0.088 0.000 1.036 447 T CA 2.120 64.287 62.100 0.112 0.000 1.148 447 T CB -0.205 68.712 68.868 0.082 0.000 0.863 447 T HN 0.868 nan 8.240 nan 0.000 0.436 448 E N 0.509 120.758 120.200 0.082 0.000 2.072 448 E HA -0.179 4.171 4.350 0.000 0.000 0.191 448 E C 1.975 178.602 176.600 0.046 0.000 0.985 448 E CA 1.575 58.003 56.400 0.047 0.000 0.801 448 E CB -0.658 29.062 29.700 0.034 0.000 0.750 448 E HN 0.624 nan 8.360 nan 0.000 0.452 449 H N 0.930 120.012 119.070 0.019 0.000 2.319 449 H HA -0.061 4.495 4.556 0.000 0.000 0.297 449 H C 2.032 177.334 175.328 -0.043 0.000 1.097 449 H CA 2.492 58.556 56.048 0.026 0.000 1.285 449 H CB -0.433 29.436 29.762 0.178 0.000 1.368 449 H HN 0.292 nan 8.280 nan 0.000 0.495 450 A N 0.240 123.046 122.820 -0.024 0.000 1.933 450 A HA -0.236 4.084 4.320 0.000 0.000 0.218 450 A C 2.313 179.778 177.584 -0.198 0.000 1.175 450 A CA 1.822 53.762 52.037 -0.162 0.000 0.628 450 A CB -0.588 18.466 19.000 0.091 0.000 0.814 450 A HN 0.673 nan 8.150 nan 0.000 0.444 451 Q N -1.104 118.632 119.800 -0.107 0.000 2.084 451 Q HA -0.102 4.238 4.340 0.000 0.000 0.202 451 Q C 2.166 178.073 176.000 -0.155 0.000 0.978 451 Q CA 1.709 57.453 55.803 -0.100 0.000 0.844 451 Q CB -0.242 28.464 28.738 -0.053 0.000 0.898 451 Q HN 0.719 nan 8.270 nan 0.000 0.426 452 M N -0.656 118.826 119.600 -0.196 0.000 2.229 452 M HA -0.114 4.366 4.480 0.000 0.000 0.264 452 M C 1.940 178.066 176.300 -0.291 0.000 1.063 452 M CA 0.885 56.048 55.300 -0.228 0.000 1.114 452 M CB 0.012 32.485 32.600 -0.211 0.000 1.387 452 M HN 0.262 nan 8.290 nan 0.000 0.420 453 M N -0.377 118.984 119.600 -0.397 0.000 2.175 453 M HA -0.164 4.316 4.480 0.000 0.000 0.264 453 M C 2.100 178.236 176.300 -0.273 0.000 1.063 453 M CA 1.624 56.681 55.300 -0.406 0.000 1.119 453 M CB -1.100 31.036 32.600 -0.774 0.000 1.377 453 M HN 0.229 nan 8.290 nan 0.000 0.415 454 Q N 0.485 120.143 119.800 -0.237 0.000 2.050 454 Q HA -0.122 4.218 4.340 0.000 0.000 0.202 454 Q C 2.079 178.005 176.000 -0.122 0.000 0.980 454 Q CA 1.674 57.393 55.803 -0.140 0.000 0.840 454 Q CB -0.021 28.655 28.738 -0.102 0.000 0.898 454 Q HN 0.201 nan 8.270 nan 0.000 0.424 455 R N -0.008 120.403 120.500 -0.148 0.000 2.081 455 R HA -0.080 4.260 4.340 0.000 0.000 0.235 455 R C 2.348 178.542 176.300 -0.177 0.000 1.131 455 R CA 1.372 57.381 56.100 -0.151 0.000 0.960 455 R CB -0.995 29.204 30.300 -0.167 0.000 0.856 455 R HN 0.411 nan 8.270 nan 0.000 0.436 456 I N 0.982 121.416 120.570 -0.226 0.000 2.226 456 I HA -0.293 3.877 4.170 0.000 0.000 0.245 456 I C 2.600 178.650 176.117 -0.113 0.000 1.100 456 I CA 1.403 62.552 61.300 -0.252 0.000 1.374 456 I CB -0.250 37.546 38.000 -0.341 0.000 1.057 456 I HN 0.145 nan 8.210 nan 0.000 0.413 457 K N 1.169 121.527 120.400 -0.069 0.000 2.097 457 K HA -0.257 4.063 4.320 0.000 0.000 0.206 457 K C 2.175 178.763 176.600 -0.020 0.000 1.049 457 K CA 1.606 57.885 56.287 -0.013 0.000 0.933 457 K CB 0.039 32.537 32.500 -0.004 0.000 0.717 457 K HN -0.018 nan 8.250 nan 0.000 0.442 458 K N 0.003 120.376 120.400 -0.046 0.000 2.044 458 K HA -0.060 4.260 4.320 0.000 0.000 0.204 458 K C 1.889 178.463 176.600 -0.044 0.000 1.049 458 K CA 2.032 58.295 56.287 -0.040 0.000 0.945 458 K CB -0.168 32.303 32.500 -0.048 0.000 0.724 458 K HN 0.353 nan 8.250 nan 0.000 0.440 459 T N -2.245 112.267 114.554 -0.071 0.000 3.037 459 T HA 0.161 4.511 4.350 0.000 0.000 0.252 459 T C 0.253 174.916 174.700 -0.063 0.000 1.073 459 T CA -0.135 61.920 62.100 -0.074 0.000 1.091 459 T CB 0.071 68.875 68.868 -0.108 0.000 0.935 459 T HN -0.040 nan 8.240 nan 0.000 0.488 460 E N 2.300 122.462 120.200 -0.063 0.000 2.206 460 E HA 0.177 4.528 4.350 0.000 0.000 0.244 460 E C 0.554 177.180 176.600 0.042 0.000 1.055 460 E CA -0.084 56.312 56.400 -0.007 0.000 0.970 460 E CB 0.950 30.653 29.700 0.005 0.000 1.256 460 E HN 0.393 nan 8.360 nan 0.000 0.456 461 T N 0.180 114.754 114.554 0.034 0.000 3.113 461 T HA -0.087 4.264 4.350 0.000 0.000 0.263 461 T C 1.407 176.145 174.700 0.064 0.000 1.143 461 T CA 1.697 63.823 62.100 0.043 0.000 1.090 461 T CB 0.218 69.101 68.868 0.026 0.000 0.922 461 T HN 0.446 nan 8.240 nan 0.000 0.521 462 E N 0.388 120.635 120.200 0.077 0.000 2.364 462 E HA 0.161 4.512 4.350 0.000 0.000 0.196 462 E C 1.277 177.963 176.600 0.144 0.000 0.990 462 E CA 0.668 57.123 56.400 0.091 0.000 0.886 462 E CB -0.395 29.347 29.700 0.069 0.000 0.866 462 E HN 0.694 nan 8.360 nan 0.000 0.493 463 T N 0.090 114.746 114.554 0.171 0.000 2.761 463 T HA 0.429 4.779 4.350 0.000 0.000 0.296 463 T C 0.284 175.200 174.700 0.359 0.000 0.934 463 T CA -0.007 62.262 62.100 0.282 0.000 1.091 463 T CB 0.904 69.909 68.868 0.229 0.000 0.896 463 T HN 0.045 nan 8.240 nan 0.000 0.515 464 S N 3.275 119.241 115.700 0.443 0.000 2.579 464 S HA 0.419 4.889 4.470 0.000 0.000 0.275 464 S C -0.056 174.716 174.600 0.287 0.000 1.345 464 S CA -0.583 57.756 58.200 0.232 0.000 1.031 464 S CB 0.049 63.249 63.200 0.000 0.000 0.892 464 S HN 0.680 nan 8.310 nan 0.000 0.529 465 L N 2.169 123.500 121.223 0.180 0.000 2.406 465 L HA 0.352 4.692 4.340 0.000 0.000 0.272 465 L C -0.136 176.815 176.870 0.136 0.000 0.980 465 L CA -0.757 54.209 54.840 0.211 0.000 0.831 465 L CB 1.328 43.523 42.059 0.227 0.000 1.253 465 L HN 0.701 nan 8.230 nan 0.000 0.406 466 H N 5.517 124.610 119.070 0.039 0.000 3.094 466 H HA -0.011 4.545 4.556 0.000 0.000 0.320 466 H C -1.422 173.927 175.328 0.035 0.000 1.000 466 H CA -0.433 55.619 56.048 0.006 0.000 1.413 466 H CB 1.106 30.862 29.762 -0.010 0.000 1.405 466 H HN 0.344 nan 8.280 nan 0.000 0.586 467 P HA -0.220 nan 4.420 nan 0.000 0.218 467 P C 1.594 178.963 177.300 0.115 0.000 1.148 467 P CA 0.810 63.905 63.100 -0.008 0.000 0.822 467 P CB 0.258 31.892 31.700 -0.111 0.000 0.784 468 L N -0.903 120.499 121.223 0.298 0.000 2.056 468 L HA -0.102 4.238 4.340 0.000 0.000 0.207 468 L C 2.289 179.228 176.870 0.114 0.000 1.078 468 L CA 1.674 56.635 54.840 0.202 0.000 0.749 468 L CB -1.414 40.770 42.059 0.209 0.000 0.901 468 L HN -0.190 nan 8.230 nan 0.000 0.433 469 L N -0.174 121.153 121.223 0.174 0.000 2.141 469 L HA -0.154 4.186 4.340 0.000 0.000 0.209 469 L C 3.014 179.994 176.870 0.183 0.000 1.094 469 L CA 2.090 57.017 54.840 0.144 0.000 0.763 469 L CB -1.827 40.390 42.059 0.264 0.000 0.908 469 L HN 0.526 nan 8.230 nan 0.000 0.437 470 Q N -0.743 119.172 119.800 0.192 0.000 2.119 470 Q HA -0.188 4.152 4.340 0.000 0.000 0.201 470 Q C 2.015 178.069 176.000 0.090 0.000 0.972 470 Q CA 1.554 57.458 55.803 0.168 0.000 0.847 470 Q CB -0.674 28.139 28.738 0.124 0.000 0.903 470 Q HN 0.482 nan 8.270 nan 0.000 0.433 471 E N 0.121 120.346 120.200 0.042 0.000 2.204 471 E HA -0.055 4.295 4.350 0.000 0.000 0.195 471 E C 1.918 178.470 176.600 -0.080 0.000 0.990 471 E CA 0.984 57.380 56.400 -0.007 0.000 0.821 471 E CB -0.085 29.611 29.700 -0.006 0.000 0.750 471 E HN 0.784 nan 8.360 nan 0.000 0.477 472 I N -0.493 119.980 120.570 -0.161 0.000 2.406 472 I HA -0.209 3.961 4.170 0.000 0.000 0.249 472 I C 1.583 177.468 176.117 -0.387 0.000 1.122 472 I CA 0.783 61.870 61.300 -0.354 0.000 1.431 472 I CB -0.083 37.626 38.000 -0.485 0.000 1.087 472 I HN 0.033 nan 8.210 nan 0.000 0.424 473 Y N 0.435 120.719 120.300 -0.027 0.000 2.510 473 Y HA 0.057 4.607 4.550 0.001 0.000 0.273 473 Y C 2.228 178.123 175.900 -0.009 0.000 1.119 473 Y CA -0.003 58.083 58.100 -0.024 0.000 1.286 473 Y CB -0.398 38.058 38.460 -0.007 0.000 1.061 473 Y HN -0.035 nan 8.280 nan 0.000 0.542 474 K N 0.622 121.086 120.400 0.107 0.000 2.163 474 K HA -0.228 4.092 4.320 0.000 0.000 0.210 474 K C -0.423 176.223 176.600 0.076 0.000 1.048 474 K CA 2.223 58.556 56.287 0.077 0.000 0.928 474 K CB -0.133 32.392 32.500 0.042 0.000 0.716 474 K HN 0.605 nan 8.250 nan 0.000 0.459 475 D N 0.000 120.447 120.400 0.078 0.000 6.856 475 D HA 0.000 4.640 4.640 0.000 0.000 0.175 475 D CA 0.000 54.066 54.000 0.111 0.000 0.868 475 D CB 0.000 40.863 40.800 0.105 0.000 0.688 475 D HN 0.000 nan 8.370 nan 0.000 0.683