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 3oz0_1_A DATA FIRST_RESID 211 DATA SEQUENCE LKAFSKHIYN AYLKNFNMTK KKARSILTXX XXXXAPFVIH DIETLWQAEK DATA SEQUENCE GLVWKQLVNG LPPYKEISVH VFYRCQCTTV ETVRELTEFA KSIPSFSSLF DATA SEQUENCE LNDQVTLLKY GVHEAIFAML ASIVNKDGLL VANGSGFVTR EFLRSLRKPF DATA SEQUENCE SDIIEPKFEF AVKFNALELD DSDLALFIAA IILCGDRPGL MNVPRVEAIQ DATA SEQUENCE DTILRALEFH LQANHPDAQY LFPKLLQKMA DLRQLVTEHA QMMQRIKKTE DATA SEQUENCE TETSLHPLLQ EIYKDM 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 0.000 176.852 176.870 -0.030 0.000 1.165 211 L CA 0.000 54.780 54.840 -0.100 0.000 0.813 211 L CB 0.000 41.897 42.059 -0.271 0.000 0.961 212 K N 0.415 120.775 120.400 -0.066 0.000 2.103 212 K HA 0.131 4.450 4.320 -0.001 0.000 0.204 212 K C 1.692 178.385 176.600 0.155 0.000 1.052 212 K CA 1.301 57.621 56.287 0.055 0.000 0.945 212 K CB 0.043 32.573 32.500 0.050 0.000 0.722 212 K HN 0.437 nan 8.250 nan 0.000 0.443 213 A N 0.324 123.222 122.820 0.131 0.000 2.015 213 A HA -0.118 4.201 4.320 -0.001 0.000 0.219 213 A C 1.851 179.551 177.584 0.193 0.000 1.163 213 A CA 0.807 52.932 52.037 0.147 0.000 0.646 213 A CB -0.619 18.443 19.000 0.104 0.000 0.806 213 A HN 0.448 nan 8.150 nan 0.000 0.448 214 F N 1.103 121.092 119.950 0.065 0.000 2.102 214 F HA -0.163 4.364 4.527 -0.002 0.000 0.298 214 F C 2.589 178.475 175.800 0.143 0.000 1.105 214 F CA 2.088 60.135 58.000 0.077 0.000 1.239 214 F CB -0.174 38.844 39.000 0.030 0.000 0.991 214 F HN 0.201 nan 8.300 nan 0.000 0.474 215 S N -0.527 115.394 115.700 0.369 0.000 2.423 215 S HA -0.175 4.295 4.470 -0.001 0.000 0.231 215 S C 1.794 176.526 174.600 0.219 0.000 1.014 215 S CA 1.158 59.520 58.200 0.270 0.000 0.965 215 S CB -0.222 63.155 63.200 0.295 0.000 0.785 215 S HN 0.167 nan 8.310 nan 0.000 0.495 216 K N 0.423 120.964 120.400 0.235 0.000 2.314 216 K HA 0.092 4.411 4.320 -0.001 0.000 0.198 216 K C 1.724 178.438 176.600 0.191 0.000 1.045 216 K CA 0.580 57.018 56.287 0.252 0.000 0.988 216 K CB -0.180 32.453 32.500 0.221 0.000 0.783 216 K HN 0.455 nan 8.250 nan 0.000 0.484 217 H N -0.361 118.731 119.070 0.035 0.000 2.363 217 H HA 0.082 4.637 4.556 -0.002 0.000 0.301 217 H C 1.551 176.859 175.328 -0.034 0.000 1.074 217 H CA 1.962 57.982 56.048 -0.047 0.000 1.354 217 H CB 0.122 29.780 29.762 -0.172 0.000 1.397 217 H HN 0.096 nan 8.280 nan 0.000 0.516 218 I N -0.562 120.038 120.570 0.051 0.000 2.202 218 I HA -0.255 3.914 4.170 -0.001 0.000 0.242 218 I C 1.905 178.202 176.117 0.300 0.000 1.091 218 I CA 1.106 62.474 61.300 0.113 0.000 1.368 218 I CB -0.337 37.747 38.000 0.140 0.000 1.058 218 I HN 0.312 nan 8.210 nan 0.000 0.410 219 Y N 2.236 122.607 120.300 0.118 0.000 2.274 219 Y HA -0.244 4.305 4.550 -0.000 0.000 0.290 219 Y C 2.233 178.226 175.900 0.154 0.000 1.145 219 Y CA 1.338 59.514 58.100 0.127 0.000 1.203 219 Y CB -0.512 37.982 38.460 0.058 0.000 0.984 219 Y HN 0.192 nan 8.280 nan 0.000 0.533 220 N N 0.284 118.976 118.700 -0.013 0.000 2.058 220 N HA -0.159 4.580 4.740 -0.001 0.000 0.191 220 N C 2.057 177.509 175.510 -0.097 0.000 1.037 220 N CA 1.849 54.819 53.050 -0.133 0.000 0.848 220 N CB -0.841 37.556 38.487 -0.150 0.000 1.021 220 N HN 0.448 nan 8.380 nan 0.000 0.422 221 A N -0.330 122.457 122.820 -0.056 0.000 1.933 221 A HA -0.171 4.148 4.320 -0.001 0.000 0.218 221 A C 2.156 179.874 177.584 0.223 0.000 1.175 221 A CA 1.115 53.166 52.037 0.023 0.000 0.628 221 A CB -1.012 17.957 19.000 -0.050 0.000 0.814 221 A HN 0.463 nan 8.150 nan 0.000 0.444 222 Y N 0.044 120.503 120.300 0.264 0.000 2.128 222 Y HA -0.213 4.337 4.550 -0.000 0.000 0.284 222 Y C 1.931 177.870 175.900 0.065 0.000 1.154 222 Y CA 1.939 60.151 58.100 0.186 0.000 1.149 222 Y CB -0.236 38.355 38.460 0.218 0.000 0.976 222 Y HN 0.216 nan 8.280 nan 0.000 0.505 223 L N 0.879 122.153 121.223 0.085 0.000 2.083 223 L HA -0.182 4.157 4.340 -0.001 0.000 0.209 223 L C 2.421 179.219 176.870 -0.120 0.000 1.083 223 L CA 1.783 56.586 54.840 -0.062 0.000 0.752 223 L CB -0.983 40.963 42.059 -0.188 0.000 0.899 223 L HN 0.201 nan 8.230 nan 0.000 0.433 224 K N -0.979 119.343 120.400 -0.130 0.000 2.217 224 K HA -0.081 4.238 4.320 -0.001 0.000 0.202 224 K C 1.366 177.837 176.600 -0.214 0.000 1.051 224 K CA 0.983 57.181 56.287 -0.148 0.000 0.952 224 K CB 0.194 32.614 32.500 -0.132 0.000 0.736 224 K HN 0.352 nan 8.250 nan 0.000 0.453 225 N N -0.806 117.681 118.700 -0.355 0.000 2.273 225 N HA 0.048 4.788 4.740 -0.001 0.000 0.192 225 N C -0.799 174.276 175.510 -0.725 0.000 1.132 225 N CA 0.221 52.931 53.050 -0.568 0.000 0.887 225 N CB 0.687 38.731 38.487 -0.740 0.000 1.048 225 N HN -0.057 nan 8.380 nan 0.000 0.490 226 F N 1.452 121.209 119.950 -0.322 0.000 2.375 226 F HA 0.382 4.909 4.527 -0.001 0.000 0.361 226 F C 1.509 177.150 175.800 -0.266 0.000 1.117 226 F CA -1.148 56.628 58.000 -0.374 0.000 1.037 226 F CB 0.873 39.467 39.000 -0.676 0.000 1.192 226 F HN -0.119 nan 8.300 nan 0.000 0.452 227 N N 2.101 120.789 118.700 -0.021 0.000 2.106 227 N HA -0.146 4.593 4.740 -0.001 0.000 0.188 227 N C 0.624 176.126 175.510 -0.014 0.000 1.029 227 N CA 0.780 53.811 53.050 -0.032 0.000 0.848 227 N CB 0.107 38.572 38.487 -0.036 0.000 1.007 227 N HN 0.402 nan 8.380 nan 0.000 0.423 228 M N 1.837 121.429 119.600 -0.013 0.000 2.105 228 M HA 0.101 4.580 4.480 -0.001 0.000 0.350 228 M C -0.597 175.701 176.300 -0.002 0.000 1.308 228 M CA -0.133 55.164 55.300 -0.005 0.000 1.108 228 M CB 0.846 33.437 32.600 -0.015 0.000 1.622 228 M HN 0.080 nan 8.290 nan 0.000 0.468 229 T N 1.038 115.620 114.554 0.046 0.000 2.932 229 T HA 0.440 4.790 4.350 -0.001 0.000 0.289 229 T C 0.750 175.524 174.700 0.122 0.000 1.039 229 T CA -0.995 61.175 62.100 0.117 0.000 1.024 229 T CB 1.507 70.477 68.868 0.170 0.000 1.090 229 T HN 0.752 nan 8.240 nan 0.000 0.496 230 K N 0.418 120.914 120.400 0.161 0.000 2.209 230 K HA -0.054 4.265 4.320 -0.001 0.000 0.204 230 K C 2.099 178.762 176.600 0.104 0.000 1.048 230 K CA 1.011 57.372 56.287 0.123 0.000 0.940 230 K CB -0.046 32.527 32.500 0.123 0.000 0.729 230 K HN 0.624 nan 8.250 nan 0.000 0.451 231 K N 0.761 121.232 120.400 0.118 0.000 2.001 231 K HA -0.121 4.198 4.320 -0.001 0.000 0.208 231 K C 1.764 178.410 176.600 0.078 0.000 1.048 231 K CA 1.485 57.829 56.287 0.095 0.000 0.932 231 K CB 0.111 32.677 32.500 0.111 0.000 0.715 231 K HN 0.032 nan 8.250 nan 0.000 0.437 232 K N -0.104 120.344 120.400 0.079 0.000 2.211 232 K HA -0.070 4.249 4.320 -0.001 0.000 0.203 232 K C 1.977 178.615 176.600 0.063 0.000 1.050 232 K CA 0.960 57.284 56.287 0.062 0.000 0.945 232 K CB 0.035 32.568 32.500 0.054 0.000 0.732 232 K HN 0.156 nan 8.250 nan 0.000 0.451 233 A N 1.181 124.044 122.820 0.072 0.000 1.872 233 A HA -0.090 4.229 4.320 -0.001 0.000 0.214 233 A C 2.068 179.700 177.584 0.080 0.000 1.187 233 A CA 1.116 53.200 52.037 0.078 0.000 0.614 233 A CB -0.203 18.846 19.000 0.082 0.000 0.826 233 A HN 0.048 nan 8.150 nan 0.000 0.442 234 R N 0.576 121.119 120.500 0.072 0.000 2.189 234 R HA -0.042 4.297 4.340 -0.001 0.000 0.218 234 R C 2.359 178.688 176.300 0.049 0.000 1.074 234 R CA 1.410 57.547 56.100 0.062 0.000 0.991 234 R CB -0.415 29.917 30.300 0.054 0.000 0.883 234 R HN 0.674 nan 8.270 nan 0.000 0.457 235 S N -0.928 114.801 115.700 0.048 0.000 2.453 235 S HA -0.027 4.442 4.470 -0.001 0.000 0.231 235 S C 1.847 176.468 174.600 0.036 0.000 1.005 235 S CA 0.742 58.965 58.200 0.038 0.000 0.949 235 S CB -0.195 63.028 63.200 0.038 0.000 0.774 235 S HN 0.254 nan 8.310 nan 0.000 0.510 236 I N 0.931 121.530 120.570 0.048 0.000 2.339 236 I HA 0.024 4.193 4.170 -0.001 0.000 0.245 236 I C 2.360 178.501 176.117 0.041 0.000 1.096 236 I CA 0.660 61.990 61.300 0.050 0.000 1.408 236 I CB -0.286 37.756 38.000 0.070 0.000 1.092 236 I HN 0.220 nan 8.210 nan 0.000 0.423 237 L N 0.536 121.794 121.223 0.058 0.000 2.042 237 L HA -0.130 4.210 4.340 -0.001 0.000 0.210 237 L C 1.700 178.564 176.870 -0.009 0.000 1.076 237 L CA 1.174 56.040 54.840 0.042 0.000 0.749 237 L CB -0.984 41.133 42.059 0.097 0.000 0.893 237 L HN 0.438 nan 8.230 nan 0.000 0.432 246 P HA 0.462 nan 4.420 nan 0.000 0.279 246 P C -0.568 176.840 177.300 0.179 0.000 1.239 246 P CA -0.269 62.912 63.100 0.134 0.000 0.789 246 P CB 0.519 32.313 31.700 0.156 0.000 0.933 247 F N 3.934 123.924 119.950 0.066 0.000 2.519 247 F HA 0.114 4.640 4.527 -0.001 0.000 0.375 247 F C -0.210 175.648 175.800 0.098 0.000 1.084 247 F CA -0.604 57.432 58.000 0.061 0.000 1.147 247 F CB 0.101 39.121 39.000 0.033 0.000 1.088 247 F HN 0.034 nan 8.300 nan 0.000 0.555 248 V N 8.703 128.399 119.914 -0.363 0.000 2.508 248 V HA 0.084 4.203 4.120 -0.001 0.000 0.281 248 V C 0.511 176.236 176.094 -0.615 0.000 1.041 248 V CA -0.236 61.912 62.300 -0.253 0.000 1.016 248 V CB 0.671 32.496 31.823 0.004 0.000 0.984 248 V HN 0.546 nan 8.190 nan 0.000 0.478 249 I N 6.373 126.694 120.570 -0.414 0.000 2.307 249 I HA 0.307 4.477 4.170 -0.001 0.000 0.287 249 I C 0.662 176.554 176.117 -0.375 0.000 1.054 249 I CA -0.162 60.831 61.300 -0.511 0.000 1.218 249 I CB 0.481 38.254 38.000 -0.379 0.000 1.398 249 I HN 0.923 nan 8.210 nan 0.000 0.475 250 H N 1.896 120.783 119.070 -0.305 0.000 3.058 250 H HA 0.375 4.930 4.556 -0.001 0.000 0.266 250 H C -0.574 174.706 175.328 -0.079 0.000 1.135 250 H CA -0.584 55.380 56.048 -0.141 0.000 1.174 250 H CB 0.215 29.961 29.762 -0.027 0.000 1.581 250 H HN 0.501 nan 8.280 nan 0.000 0.553 251 D N -0.688 119.453 120.400 -0.431 0.000 2.692 251 D HA 0.124 4.763 4.640 -0.001 0.000 0.303 251 D C 0.744 176.962 176.300 -0.136 0.000 1.278 251 D CA -0.819 53.166 54.000 -0.025 0.000 0.852 251 D CB 0.207 41.096 40.800 0.149 0.000 1.375 251 D HN 0.039 nan 8.370 nan 0.000 0.453 252 I N 0.145 120.818 120.570 0.171 0.000 2.286 252 I HA -0.202 3.967 4.170 -0.001 0.000 0.248 252 I C 2.027 178.164 176.117 0.034 0.000 1.115 252 I CA 1.187 62.560 61.300 0.121 0.000 1.392 252 I CB -0.328 37.715 38.000 0.071 0.000 1.065 252 I HN 0.415 nan 8.210 nan 0.000 0.418 253 E N 0.734 120.948 120.200 0.024 0.000 2.023 253 E HA -0.223 4.126 4.350 -0.001 0.000 0.196 253 E C 2.245 178.910 176.600 0.109 0.000 1.003 253 E CA 2.240 58.680 56.400 0.066 0.000 0.809 253 E CB -0.293 29.442 29.700 0.058 0.000 0.755 253 E HN 0.594 nan 8.360 nan 0.000 0.449 254 T N 0.300 114.833 114.554 -0.035 0.000 2.915 254 T HA -0.122 4.227 4.350 -0.001 0.000 0.269 254 T C 1.927 176.655 174.700 0.046 0.000 1.071 254 T CA 0.653 62.746 62.100 -0.012 0.000 1.132 254 T CB -0.201 68.390 68.868 -0.461 0.000 0.878 254 T HN -0.003 nan 8.240 nan 0.000 0.479 255 L N -0.451 120.752 121.223 -0.032 0.000 2.083 255 L HA 0.186 4.525 4.340 -0.001 0.000 0.209 255 L C 2.293 179.381 176.870 0.362 0.000 1.083 255 L CA 1.449 56.349 54.840 0.100 0.000 0.752 255 L CB -0.725 41.391 42.059 0.096 0.000 0.899 255 L HN 0.410 nan 8.230 nan 0.000 0.433 256 W N -0.583 120.763 121.300 0.077 0.000 2.518 256 W HA -0.104 4.555 4.660 -0.002 0.000 0.273 256 W C 2.324 178.948 176.519 0.175 0.000 1.247 256 W CA 0.436 57.888 57.345 0.178 0.000 1.288 256 W CB 0.187 29.761 29.460 0.189 0.000 1.107 256 W HN 0.313 nan 8.180 nan 0.000 0.586 257 Q N 0.154 120.152 119.800 0.330 0.000 2.167 257 Q HA -0.075 4.265 4.340 -0.001 0.000 0.202 257 Q C 1.205 177.242 176.000 0.061 0.000 0.970 257 Q CA 0.829 56.745 55.803 0.190 0.000 0.855 257 Q CB -0.357 28.511 28.738 0.217 0.000 0.911 257 Q HN -0.013 nan 8.270 nan 0.000 0.438 258 A N 2.030 124.952 122.820 0.170 0.000 2.639 258 A HA 0.013 4.332 4.320 -0.001 0.000 0.295 258 A C 0.532 177.972 177.584 -0.239 0.000 1.443 258 A CA 0.192 52.252 52.037 0.037 0.000 1.117 258 A CB -0.370 18.718 19.000 0.148 0.000 1.098 258 A HN 0.450 nan 8.150 nan 0.000 0.552 259 E N 1.481 121.510 120.200 -0.286 0.000 3.762 259 E HA 0.218 4.567 4.350 -0.001 0.000 0.198 259 E C 0.542 176.966 176.600 -0.292 0.000 1.298 259 E CA -0.242 55.845 56.400 -0.523 0.000 1.439 259 E CB -0.151 29.256 29.700 -0.487 0.000 2.030 259 E HN 0.325 nan 8.360 nan 0.000 0.547 260 K N 0.134 120.443 120.400 -0.150 0.000 3.557 260 K HA -0.175 4.144 4.320 -0.001 0.000 0.292 260 K C 0.564 177.131 176.600 -0.055 0.000 1.167 260 K CA 1.164 57.399 56.287 -0.086 0.000 1.048 260 K CB -1.625 30.822 32.500 -0.088 0.000 1.368 260 K HN 0.432 nan 8.250 nan 0.000 0.425 261 G N 1.404 110.157 108.800 -0.079 0.000 2.334 261 G HA2 0.269 4.228 3.960 -0.001 0.000 0.261 261 G HA3 0.269 4.228 3.960 -0.001 0.000 0.261 261 G C 1.045 175.990 174.900 0.076 0.000 1.257 261 G CA -0.320 44.779 45.100 -0.002 0.000 0.935 261 G HN 0.117 nan 8.290 nan 0.000 0.480 262 L N 3.102 124.356 121.223 0.051 0.000 2.083 262 L HA -0.125 4.214 4.340 -0.001 0.000 0.209 262 L C 2.786 179.695 176.870 0.066 0.000 1.083 262 L CA 0.538 55.408 54.840 0.050 0.000 0.752 262 L CB -0.439 41.637 42.059 0.028 0.000 0.899 262 L HN 0.457 nan 8.230 nan 0.000 0.433 263 V N -1.022 118.939 119.914 0.078 0.000 2.323 263 V HA -0.261 3.858 4.120 -0.001 0.000 0.244 263 V C 2.105 178.253 176.094 0.091 0.000 1.041 263 V CA 1.568 63.908 62.300 0.068 0.000 1.025 263 V CB -0.686 31.175 31.823 0.063 0.000 0.656 263 V HN 0.632 nan 8.190 nan 0.000 0.451 264 W N 1.878 123.136 121.300 -0.070 0.000 2.335 264 W HA -0.267 4.392 4.660 -0.001 0.000 0.311 264 W C 2.458 178.916 176.519 -0.101 0.000 1.213 264 W CA 2.532 59.810 57.345 -0.112 0.000 1.274 264 W CB -0.354 29.012 29.460 -0.157 0.000 1.148 264 W HN 0.259 nan 8.180 nan 0.000 0.498 265 K N 0.506 121.058 120.400 0.253 0.000 2.103 265 K HA -0.298 4.021 4.320 -0.001 0.000 0.207 265 K C 2.314 178.931 176.600 0.028 0.000 1.048 265 K CA 2.113 58.485 56.287 0.142 0.000 0.930 265 K CB -0.566 32.000 32.500 0.110 0.000 0.716 265 K HN 0.221 nan 8.250 nan 0.000 0.444 266 Q N -0.025 119.782 119.800 0.013 0.000 2.297 266 Q HA -0.049 4.290 4.340 -0.001 0.000 0.204 266 Q C 1.644 177.614 176.000 -0.051 0.000 0.962 266 Q CA 0.758 56.553 55.803 -0.012 0.000 0.879 266 Q CB 0.251 28.987 28.738 -0.003 0.000 0.947 266 Q HN 0.386 nan 8.270 nan 0.000 0.462 267 L N 0.083 121.241 121.223 -0.107 0.000 2.470 267 L HA 0.154 4.493 4.340 -0.001 0.000 0.219 267 L C 0.629 177.372 176.870 -0.212 0.000 1.071 267 L CA -0.247 54.499 54.840 -0.157 0.000 0.850 267 L CB 0.577 42.521 42.059 -0.190 0.000 1.040 267 L HN 0.042 nan 8.230 nan 0.000 0.475 268 V N -1.149 118.585 119.914 -0.300 0.000 2.720 268 V HA -0.013 4.107 4.120 -0.001 0.000 0.307 268 V C 0.636 176.687 176.094 -0.073 0.000 1.071 268 V CA 0.229 62.380 62.300 -0.248 0.000 1.199 268 V CB 0.431 32.135 31.823 -0.198 0.000 0.900 268 V HN 0.316 nan 8.190 nan 0.000 0.494 269 N N 2.749 121.440 118.700 -0.014 0.000 3.039 269 N HA 0.358 5.097 4.740 -0.001 0.000 0.231 269 N C 0.582 176.121 175.510 0.048 0.000 1.053 269 N CA 0.981 54.037 53.050 0.010 0.000 1.191 269 N CB 1.328 39.809 38.487 -0.009 0.000 1.597 269 N HN 0.896 nan 8.380 nan 0.000 0.585 270 G N 0.421 109.248 108.800 0.044 0.000 3.262 270 G HA2 0.576 4.535 3.960 -0.001 0.000 0.229 270 G HA3 0.576 4.535 3.960 -0.001 0.000 0.229 270 G C -0.965 173.910 174.900 -0.042 0.000 1.280 270 G CA -0.524 44.589 45.100 0.022 0.000 0.951 270 G HN 0.123 nan 8.290 nan 0.000 0.589 271 L N 2.104 123.237 121.223 -0.149 0.000 2.395 271 L HA 0.336 4.675 4.340 -0.001 0.000 0.269 271 L C -1.604 175.020 176.870 -0.410 0.000 1.133 271 L CA -1.399 53.209 54.840 -0.386 0.000 0.812 271 L CB 1.084 42.994 42.059 -0.248 0.000 1.125 271 L HN 0.334 nan 8.230 nan 0.000 0.452 272 P HA 0.228 nan 4.420 nan 0.000 0.274 272 P C -2.268 174.896 177.300 -0.225 0.000 1.231 272 P CA -1.303 61.526 63.100 -0.450 0.000 0.790 272 P CB 0.331 31.597 31.700 -0.723 0.000 0.951 273 P HA -0.178 nan 4.420 nan 0.000 0.212 273 P C 0.787 178.141 177.300 0.090 0.000 1.178 273 P CA 1.779 64.876 63.100 -0.006 0.000 0.915 273 P CB -0.150 31.563 31.700 0.023 0.000 0.788 274 Y N -3.545 116.711 120.300 -0.072 0.000 2.851 274 Y HA 0.074 4.623 4.550 -0.001 0.000 0.240 274 Y C 1.627 177.507 175.900 -0.032 0.000 0.956 274 Y CA 0.490 58.559 58.100 -0.051 0.000 1.410 274 Y CB -0.925 37.513 38.460 -0.036 0.000 1.348 274 Y HN -0.362 nan 8.280 nan 0.000 0.453 275 K N 1.845 121.998 120.400 -0.412 0.000 2.147 275 K HA -0.120 4.199 4.320 -0.001 0.000 0.205 275 K C 1.837 178.292 176.600 -0.241 0.000 1.049 275 K CA 2.175 58.186 56.287 -0.461 0.000 0.936 275 K CB -0.337 32.054 32.500 -0.181 0.000 0.722 275 K HN 0.626 nan 8.250 nan 0.000 0.446 276 E N -0.091 120.044 120.200 -0.108 0.000 2.204 276 E HA -0.167 4.182 4.350 -0.001 0.000 0.195 276 E C 1.722 178.359 176.600 0.062 0.000 0.990 276 E CA 1.257 57.659 56.400 0.003 0.000 0.821 276 E CB -0.119 29.603 29.700 0.038 0.000 0.750 276 E HN 0.415 nan 8.360 nan 0.000 0.477 277 I N 0.312 120.864 120.570 -0.030 0.000 2.252 277 I HA -0.237 3.933 4.170 -0.001 0.000 0.245 277 I C 2.355 178.517 176.117 0.076 0.000 1.102 277 I CA 0.997 62.342 61.300 0.076 0.000 1.385 277 I CB -0.089 37.923 38.000 0.021 0.000 1.064 277 I HN 0.063 nan 8.210 nan 0.000 0.414 278 S N -0.038 115.570 115.700 -0.152 0.000 2.395 278 S HA -0.060 4.409 4.470 -0.001 0.000 0.225 278 S C 2.078 176.397 174.600 -0.469 0.000 1.027 278 S CA 0.698 58.700 58.200 -0.330 0.000 0.965 278 S CB -0.060 62.856 63.200 -0.474 0.000 0.812 278 S HN 0.187 nan 8.310 nan 0.000 0.482 279 V N 1.547 121.270 119.914 -0.318 0.000 2.515 279 V HA -0.186 3.933 4.120 -0.001 0.000 0.250 279 V C 2.245 178.438 176.094 0.164 0.000 1.058 279 V CA 2.071 64.298 62.300 -0.121 0.000 1.064 279 V CB -0.692 31.122 31.823 -0.016 0.000 0.675 279 V HN 0.559 nan 8.190 nan 0.000 0.461 280 H N -0.125 119.030 119.070 0.142 0.000 2.357 280 H HA -0.104 4.451 4.556 -0.001 0.000 0.301 280 H C 2.018 177.510 175.328 0.273 0.000 1.082 280 H CA 2.110 58.320 56.048 0.269 0.000 1.342 280 H CB -0.134 29.877 29.762 0.416 0.000 1.389 280 H HN 0.181 nan 8.280 nan 0.000 0.511 281 V N 0.212 120.216 119.914 0.149 0.000 2.427 281 V HA -0.177 3.942 4.120 -0.001 0.000 0.248 281 V C 2.220 178.370 176.094 0.095 0.000 1.051 281 V CA 1.686 64.041 62.300 0.093 0.000 1.048 281 V CB -0.817 31.124 31.823 0.198 0.000 0.666 281 V HN 0.410 nan 8.190 nan 0.000 0.456 282 F N 0.056 119.972 119.950 -0.057 0.000 2.234 282 F HA -0.200 4.326 4.527 -0.001 0.000 0.299 282 F C 2.240 178.084 175.800 0.074 0.000 1.087 282 F CA 1.613 59.620 58.000 0.012 0.000 1.340 282 F CB -0.418 38.519 39.000 -0.105 0.000 1.031 282 F HN 0.276 nan 8.300 nan 0.000 0.500 283 Y N 0.920 121.201 120.300 -0.032 0.000 2.242 283 Y HA -0.123 4.427 4.550 -0.001 0.000 0.291 283 Y C 2.362 178.162 175.900 -0.166 0.000 1.137 283 Y CA 1.568 59.612 58.100 -0.093 0.000 1.181 283 Y CB -0.287 38.179 38.460 0.011 0.000 0.989 283 Y HN -0.171 nan 8.280 nan 0.000 0.527 284 R N -0.714 119.678 120.500 -0.180 0.000 2.148 284 R HA -0.113 4.226 4.340 -0.001 0.000 0.223 284 R C 2.290 178.452 176.300 -0.231 0.000 1.088 284 R CA 1.184 57.132 56.100 -0.254 0.000 0.985 284 R CB -1.408 28.771 30.300 -0.202 0.000 0.880 284 R HN 0.425 nan 8.270 nan 0.000 0.451 285 C N 0.766 119.957 119.300 -0.182 0.000 2.440 285 C HA -0.045 4.414 4.460 -0.001 0.000 0.278 285 C C 2.673 177.537 174.990 -0.209 0.000 1.295 285 C CA 0.492 59.425 59.018 -0.142 0.000 1.738 285 C CB -0.622 27.084 27.740 -0.056 0.000 1.987 285 C HN 0.505 nan 8.230 nan 0.000 0.492 286 Q N -0.506 119.089 119.800 -0.343 0.000 2.020 286 Q HA -0.202 4.137 4.340 -0.001 0.000 0.202 286 Q C 2.435 178.228 176.000 -0.345 0.000 0.982 286 Q CA 1.942 57.548 55.803 -0.328 0.000 0.838 286 Q CB -0.351 28.164 28.738 -0.372 0.000 0.899 286 Q HN 0.711 nan 8.270 nan 0.000 0.423 287 C N 0.326 119.357 119.300 -0.449 0.000 2.413 287 C HA -0.152 4.307 4.460 -0.001 0.000 0.276 287 C C 2.845 177.665 174.990 -0.285 0.000 1.236 287 C CA 1.299 60.069 59.018 -0.413 0.000 1.735 287 C CB -1.193 26.274 27.740 -0.455 0.000 2.031 287 C HN 0.595 nan 8.230 nan 0.000 0.474 288 T N 1.192 115.606 114.554 -0.233 0.000 2.635 288 T HA -0.240 4.109 4.350 -0.001 0.000 0.267 288 T C 1.892 176.485 174.700 -0.178 0.000 1.040 288 T CA 2.723 64.719 62.100 -0.172 0.000 1.156 288 T CB -0.775 68.013 68.868 -0.134 0.000 0.863 288 T HN 0.844 nan 8.240 nan 0.000 0.430 289 T N 0.552 114.995 114.554 -0.184 0.000 2.857 289 T HA -0.023 4.326 4.350 -0.001 0.000 0.266 289 T C 2.071 176.630 174.700 -0.235 0.000 1.048 289 T CA 0.900 62.877 62.100 -0.204 0.000 1.139 289 T CB -0.917 67.860 68.868 -0.150 0.000 0.874 289 T HN 0.187 nan 8.240 nan 0.000 0.455 290 V N 1.921 121.678 119.914 -0.261 0.000 2.287 290 V HA -0.177 3.942 4.120 -0.001 0.000 0.248 290 V C 2.883 178.838 176.094 -0.231 0.000 1.053 290 V CA 2.370 64.489 62.300 -0.302 0.000 1.027 290 V CB -0.873 30.637 31.823 -0.521 0.000 0.646 290 V HN 0.494 nan 8.190 nan 0.000 0.447 291 E N 0.349 120.424 120.200 -0.208 0.000 2.058 291 E HA -0.197 4.152 4.350 -0.001 0.000 0.194 291 E C 2.208 178.737 176.600 -0.117 0.000 0.997 291 E CA 2.158 58.469 56.400 -0.148 0.000 0.801 291 E CB -0.467 29.155 29.700 -0.131 0.000 0.746 291 E HN 0.659 nan 8.360 nan 0.000 0.450 292 T N -0.345 114.132 114.554 -0.129 0.000 2.867 292 T HA -0.100 4.249 4.350 -0.001 0.000 0.268 292 T C 1.923 176.566 174.700 -0.095 0.000 1.057 292 T CA 1.110 63.153 62.100 -0.095 0.000 1.136 292 T CB -0.281 68.492 68.868 -0.158 0.000 0.874 292 T HN -0.010 nan 8.240 nan 0.000 0.466 293 V N 1.564 121.379 119.914 -0.165 0.000 2.343 293 V HA -0.167 3.952 4.120 -0.001 0.000 0.247 293 V C 2.693 178.728 176.094 -0.098 0.000 1.051 293 V CA 1.585 63.786 62.300 -0.166 0.000 1.036 293 V CB -0.509 31.186 31.823 -0.214 0.000 0.654 293 V HN 0.402 nan 8.190 nan 0.000 0.451 294 R N -0.370 120.073 120.500 -0.095 0.000 2.115 294 R HA -0.140 4.199 4.340 -0.001 0.000 0.230 294 R C 2.278 178.532 176.300 -0.077 0.000 1.111 294 R CA 1.416 57.471 56.100 -0.075 0.000 0.976 294 R CB -0.228 30.026 30.300 -0.076 0.000 0.870 294 R HN 0.639 nan 8.270 nan 0.000 0.445 295 E N 0.800 120.955 120.200 -0.076 0.000 2.031 295 E HA -0.165 4.184 4.350 -0.001 0.000 0.193 295 E C 2.083 178.610 176.600 -0.121 0.000 0.994 295 E CA 0.997 57.311 56.400 -0.143 0.000 0.800 295 E CB -0.128 29.531 29.700 -0.069 0.000 0.752 295 E HN 0.227 nan 8.360 nan 0.000 0.447 296 L N 0.899 122.185 121.223 0.105 0.000 2.127 296 L HA -0.203 4.137 4.340 -0.001 0.000 0.211 296 L C 2.520 179.442 176.870 0.086 0.000 1.089 296 L CA 1.173 56.139 54.840 0.210 0.000 0.757 296 L CB -0.506 41.625 42.059 0.120 0.000 0.899 296 L HN 0.210 nan 8.230 nan 0.000 0.434 297 T N -1.306 113.245 114.554 -0.005 0.000 2.777 297 T HA -0.138 4.211 4.350 -0.001 0.000 0.266 297 T C 1.773 176.447 174.700 -0.043 0.000 1.040 297 T CA 1.022 63.106 62.100 -0.026 0.000 1.141 297 T CB -0.080 68.778 68.868 -0.016 0.000 0.868 297 T HN 0.271 nan 8.240 nan 0.000 0.444 298 E N 0.923 121.086 120.200 -0.062 0.000 2.031 298 E HA -0.064 4.285 4.350 -0.001 0.000 0.193 298 E C 1.892 178.432 176.600 -0.100 0.000 0.994 298 E CA 0.788 57.138 56.400 -0.084 0.000 0.800 298 E CB -0.709 28.919 29.700 -0.120 0.000 0.752 298 E HN 0.490 nan 8.360 nan 0.000 0.447 299 F N 1.896 121.678 119.950 -0.281 0.000 2.111 299 F HA -0.312 4.214 4.527 -0.002 0.000 0.300 299 F C 2.188 177.874 175.800 -0.190 0.000 1.088 299 F CA 1.893 59.736 58.000 -0.261 0.000 1.243 299 F CB -0.471 38.377 39.000 -0.254 0.000 0.996 299 F HN 0.005 nan 8.300 nan 0.000 0.483 300 A N -0.071 122.523 122.820 -0.377 0.000 1.972 300 A HA -0.193 4.126 4.320 -0.001 0.000 0.219 300 A C 2.210 179.472 177.584 -0.537 0.000 1.169 300 A CA 1.732 53.325 52.037 -0.740 0.000 0.635 300 A CB -0.661 17.740 19.000 -0.997 0.000 0.810 300 A HN 0.511 nan 8.150 nan 0.000 0.446 301 K N 0.082 120.372 120.400 -0.183 0.000 2.097 301 K HA -0.070 4.249 4.320 -0.001 0.000 0.206 301 K C 1.981 178.574 176.600 -0.010 0.000 1.049 301 K CA 1.575 57.891 56.287 0.049 0.000 0.933 301 K CB -0.138 32.381 32.500 0.032 0.000 0.717 301 K HN 0.408 nan 8.250 nan 0.000 0.442 302 S N 0.684 116.301 115.700 -0.138 0.000 2.527 302 S HA 0.093 4.562 4.470 -0.001 0.000 0.222 302 S C 0.700 175.253 174.600 -0.079 0.000 0.985 302 S CA 0.134 58.276 58.200 -0.097 0.000 0.921 302 S CB -0.082 63.005 63.200 -0.188 0.000 0.772 302 S HN 0.160 nan 8.310 nan 0.000 0.529 303 I N 3.461 123.883 120.570 -0.247 0.000 2.598 303 I HA 0.100 4.269 4.170 -0.001 0.000 0.284 303 I C -2.437 173.654 176.117 -0.042 0.000 1.140 303 I CA -2.161 59.012 61.300 -0.211 0.000 1.420 303 I CB 0.330 38.146 38.000 -0.307 0.000 1.387 303 I HN -0.104 nan 8.210 nan 0.000 0.553 304 P HA -0.013 nan 4.420 nan 0.000 0.262 304 P C 0.287 177.641 177.300 0.090 0.000 1.182 304 P CA 0.604 63.678 63.100 -0.044 0.000 0.761 304 P CB 0.638 32.286 31.700 -0.086 0.000 0.795 305 S N 0.138 115.879 115.700 0.069 0.000 2.524 305 S HA -0.278 4.192 4.470 -0.001 0.000 0.254 305 S C 0.883 175.533 174.600 0.083 0.000 1.258 305 S CA 1.105 59.346 58.200 0.068 0.000 1.448 305 S CB -2.480 60.772 63.200 0.086 0.000 1.806 305 S HN 0.585 nan 8.310 nan 0.000 0.630 306 F N 2.722 122.663 119.950 -0.015 0.000 2.146 306 F HA -0.093 4.433 4.527 -0.001 0.000 0.298 306 F C 2.187 177.973 175.800 -0.023 0.000 1.096 306 F CA 1.984 59.975 58.000 -0.015 0.000 1.275 306 F CB -0.280 38.698 39.000 -0.035 0.000 1.008 306 F HN 0.247 nan 8.300 nan 0.000 0.480 307 S N -0.346 115.355 115.700 0.003 0.000 2.447 307 S HA -0.162 4.307 4.470 -0.001 0.000 0.233 307 S C 2.083 176.586 174.600 -0.162 0.000 1.006 307 S CA 1.072 59.215 58.200 -0.095 0.000 0.957 307 S CB -0.619 62.591 63.200 0.017 0.000 0.773 307 S HN 0.603 nan 8.310 nan 0.000 0.507 308 S N 0.999 116.616 115.700 -0.139 0.000 2.489 308 S HA 0.147 4.617 4.470 -0.001 0.000 0.228 308 S C 0.665 175.118 174.600 -0.245 0.000 0.995 308 S CA -0.059 58.044 58.200 -0.161 0.000 0.934 308 S CB -0.538 62.597 63.200 -0.108 0.000 0.771 308 S HN 0.323 nan 8.310 nan 0.000 0.522 309 L N 0.860 121.925 121.223 -0.263 0.000 2.476 309 L HA 0.313 4.652 4.340 -0.001 0.000 0.255 309 L C 0.142 176.848 176.870 -0.272 0.000 1.218 309 L CA -0.863 53.829 54.840 -0.246 0.000 0.819 309 L CB 0.026 41.947 42.059 -0.230 0.000 1.119 309 L HN 0.172 nan 8.230 nan 0.000 0.485 310 F N 0.892 120.759 119.950 -0.137 0.000 2.578 310 F HA -0.046 4.480 4.527 -0.002 0.000 0.376 310 F C 1.000 176.722 175.800 -0.130 0.000 1.085 310 F CA -0.118 57.819 58.000 -0.104 0.000 1.260 310 F CB 0.226 39.185 39.000 -0.067 0.000 1.095 310 F HN 0.306 nan 8.300 nan 0.000 0.573 311 L N 3.595 124.842 121.223 0.041 0.000 2.081 311 L HA -0.259 4.080 4.340 -0.001 0.000 0.212 311 L C 1.668 178.553 176.870 0.025 0.000 1.080 311 L CA 1.899 56.733 54.840 -0.010 0.000 0.754 311 L CB -0.994 41.064 42.059 -0.001 0.000 0.893 311 L HN 0.632 nan 8.230 nan 0.000 0.433 312 N N -0.546 118.196 118.700 0.070 0.000 2.069 312 N HA -0.197 4.543 4.740 -0.001 0.000 0.191 312 N C 1.421 176.963 175.510 0.054 0.000 1.031 312 N CA 1.600 54.683 53.050 0.055 0.000 0.852 312 N CB -0.227 38.283 38.487 0.039 0.000 1.018 312 N HN 0.382 nan 8.380 nan 0.000 0.423 313 D N 0.703 121.140 120.400 0.062 0.000 2.117 313 D HA -0.150 4.489 4.640 -0.001 0.000 0.197 313 D C 1.904 178.229 176.300 0.042 0.000 0.987 313 D CA 1.001 55.032 54.000 0.053 0.000 0.829 313 D CB -0.361 40.483 40.800 0.073 0.000 0.961 313 D HN 0.390 nan 8.370 nan 0.000 0.460 314 Q N 0.158 119.917 119.800 -0.069 0.000 2.096 314 Q HA -0.120 4.219 4.340 -0.001 0.000 0.204 314 Q C 2.376 178.493 176.000 0.194 0.000 0.982 314 Q CA 1.024 56.768 55.803 -0.098 0.000 0.850 314 Q CB -0.054 28.465 28.738 -0.366 0.000 0.901 314 Q HN 0.182 nan 8.270 nan 0.000 0.422 315 V N 0.420 120.400 119.914 0.110 0.000 2.307 315 V HA -0.241 3.878 4.120 -0.001 0.000 0.245 315 V C 2.208 178.377 176.094 0.124 0.000 1.045 315 V CA 2.153 64.517 62.300 0.108 0.000 1.024 315 V CB -0.854 31.008 31.823 0.066 0.000 0.651 315 V HN 0.429 nan 8.190 nan 0.000 0.449 316 T N 0.640 115.277 114.554 0.138 0.000 2.684 316 T HA -0.181 4.169 4.350 -0.001 0.000 0.267 316 T C 1.906 176.761 174.700 0.259 0.000 1.036 316 T CA 1.689 63.913 62.100 0.207 0.000 1.148 316 T CB -0.359 68.608 68.868 0.165 0.000 0.863 316 T HN 0.282 nan 8.240 nan 0.000 0.436 317 L N 0.208 121.562 121.223 0.218 0.000 2.042 317 L HA -0.071 4.268 4.340 -0.001 0.000 0.210 317 L C 2.479 179.462 176.870 0.188 0.000 1.076 317 L CA 1.211 56.187 54.840 0.226 0.000 0.749 317 L CB -0.549 41.697 42.059 0.311 0.000 0.893 317 L HN 0.251 nan 8.230 nan 0.000 0.432 318 L N -0.543 120.783 121.223 0.171 0.000 2.109 318 L HA -0.193 4.146 4.340 -0.001 0.000 0.207 318 L C 2.675 179.552 176.870 0.011 0.000 1.086 318 L CA 1.028 55.911 54.840 0.072 0.000 0.760 318 L CB -0.466 41.636 42.059 0.071 0.000 0.910 318 L HN 0.235 nan 8.230 nan 0.000 0.437 319 K N 0.177 120.588 120.400 0.018 0.000 2.020 319 K HA -0.231 4.088 4.320 -0.001 0.000 0.212 319 K C 1.878 178.367 176.600 -0.184 0.000 1.050 319 K CA 2.004 58.214 56.287 -0.129 0.000 0.929 319 K CB -0.208 32.184 32.500 -0.180 0.000 0.714 319 K HN 0.225 nan 8.250 nan 0.000 0.443 320 Y N -1.231 119.073 120.300 0.007 0.000 2.482 320 Y HA 0.162 4.711 4.550 -0.002 0.000 0.270 320 Y C 1.960 177.866 175.900 0.010 0.000 1.152 320 Y CA 0.409 58.520 58.100 0.018 0.000 1.292 320 Y CB 0.777 39.251 38.460 0.024 0.000 1.070 320 Y HN 0.232 nan 8.280 nan 0.000 0.528 321 G N -0.824 108.040 108.800 0.107 0.000 2.850 321 G HA2 -0.017 3.942 3.960 -0.001 0.000 0.211 321 G HA3 -0.017 3.942 3.960 -0.001 0.000 0.211 321 G C 1.523 176.387 174.900 -0.061 0.000 1.124 321 G CA 0.667 45.787 45.100 0.033 0.000 0.769 321 G HN 0.261 nan 8.290 nan 0.000 0.535 322 V N -1.233 118.607 119.914 -0.123 0.000 2.358 322 V HA -0.131 3.988 4.120 -0.001 0.000 0.246 322 V C 2.246 178.098 176.094 -0.404 0.000 1.047 322 V CA 2.187 64.332 62.300 -0.259 0.000 1.035 322 V CB -1.203 30.417 31.823 -0.339 0.000 0.658 322 V HN 0.342 nan 8.190 nan 0.000 0.452 323 H N 0.798 119.673 119.070 -0.325 0.000 2.389 323 H HA -0.013 4.542 4.556 -0.002 0.000 0.299 323 H C 2.429 177.394 175.328 -0.605 0.000 1.081 323 H CA 1.951 57.638 56.048 -0.601 0.000 1.345 323 H CB -0.086 29.433 29.762 -0.404 0.000 1.393 323 H HN 0.534 nan 8.280 nan 0.000 0.520 324 E N 0.364 120.486 120.200 -0.129 0.000 2.085 324 E HA -0.208 4.141 4.350 -0.001 0.000 0.194 324 E C 2.436 178.945 176.600 -0.152 0.000 0.994 324 E CA 0.868 57.225 56.400 -0.073 0.000 0.801 324 E CB -0.127 29.546 29.700 -0.045 0.000 0.743 324 E HN 0.523 nan 8.360 nan 0.000 0.453 325 A N 1.085 123.783 122.820 -0.202 0.000 1.898 325 A HA -0.155 4.164 4.320 -0.001 0.000 0.216 325 A C 2.173 179.609 177.584 -0.246 0.000 1.181 325 A CA 0.999 52.911 52.037 -0.209 0.000 0.620 325 A CB -0.526 18.366 19.000 -0.181 0.000 0.819 325 A HN 0.121 nan 8.150 nan 0.000 0.442 326 I N -1.458 118.892 120.570 -0.365 0.000 2.142 326 I HA -0.248 3.921 4.170 -0.001 0.000 0.240 326 I C 2.166 178.122 176.117 -0.268 0.000 1.078 326 I CA 1.382 62.437 61.300 -0.408 0.000 1.343 326 I CB -0.381 37.253 38.000 -0.609 0.000 1.046 326 I HN 0.301 nan 8.210 nan 0.000 0.405 327 F N 0.849 120.728 119.950 -0.119 0.000 2.216 327 F HA -0.143 4.383 4.527 -0.002 0.000 0.300 327 F C 2.528 178.302 175.800 -0.044 0.000 1.085 327 F CA 0.927 58.875 58.000 -0.086 0.000 1.326 327 F CB -1.336 37.587 39.000 -0.127 0.000 1.027 327 F HN 0.017 nan 8.300 nan 0.000 0.497 328 A N -0.265 122.580 122.820 0.043 0.000 1.898 328 A HA -0.158 4.161 4.320 -0.001 0.000 0.216 328 A C 2.323 179.881 177.584 -0.043 0.000 1.181 328 A CA 1.426 53.342 52.037 -0.202 0.000 0.620 328 A CB -0.677 18.286 19.000 -0.063 0.000 0.819 328 A HN 0.298 nan 8.150 nan 0.000 0.442 329 M N -1.181 118.402 119.600 -0.029 0.000 2.132 329 M HA -0.097 4.382 4.480 -0.001 0.000 0.263 329 M C 1.777 178.073 176.300 -0.007 0.000 1.065 329 M CA 1.175 56.454 55.300 -0.035 0.000 1.122 329 M CB -0.348 32.127 32.600 -0.209 0.000 1.365 329 M HN 0.328 nan 8.290 nan 0.000 0.411 330 L N 0.102 121.319 121.223 -0.011 0.000 2.362 330 L HA -0.047 4.292 4.340 -0.001 0.000 0.219 330 L C 2.581 179.477 176.870 0.043 0.000 1.134 330 L CA 1.206 56.052 54.840 0.010 0.000 0.807 330 L CB -1.096 40.977 42.059 0.024 0.000 0.927 330 L HN 0.203 nan 8.230 nan 0.000 0.447 331 A N -1.424 121.441 122.820 0.075 0.000 1.972 331 A HA -0.181 4.138 4.320 -0.001 0.000 0.219 331 A C 2.469 180.130 177.584 0.128 0.000 1.169 331 A CA 1.788 53.890 52.037 0.109 0.000 0.635 331 A CB -0.570 18.536 19.000 0.176 0.000 0.810 331 A HN 0.426 nan 8.150 nan 0.000 0.446 332 S N 0.119 115.897 115.700 0.129 0.000 2.383 332 S HA -0.158 4.312 4.470 -0.001 0.000 0.229 332 S C 1.472 176.129 174.600 0.096 0.000 1.030 332 S CA 1.512 59.780 58.200 0.113 0.000 1.002 332 S CB -0.574 62.691 63.200 0.110 0.000 0.829 332 S HN 0.845 nan 8.310 nan 0.000 0.467 333 I N -1.028 119.590 120.570 0.080 0.000 3.874 333 I HA 0.409 4.578 4.170 -0.001 0.000 0.331 333 I C -0.564 175.614 176.117 0.102 0.000 1.489 333 I CA -0.329 61.020 61.300 0.083 0.000 1.187 333 I CB 0.123 38.150 38.000 0.046 0.000 1.150 333 I HN -0.100 nan 8.210 nan 0.000 0.412 334 V N 2.395 122.385 119.914 0.125 0.000 2.789 334 V HA 0.506 4.626 4.120 -0.001 0.000 0.311 334 V C -0.709 175.510 176.094 0.209 0.000 1.073 334 V CA -0.473 61.929 62.300 0.171 0.000 0.921 334 V CB 2.192 34.095 31.823 0.134 0.000 1.009 334 V HN 0.680 nan 8.190 nan 0.000 0.426 335 N N 2.088 120.952 118.700 0.274 0.000 3.167 335 N HA 0.389 5.129 4.740 -0.001 0.000 0.323 335 N C 0.429 176.065 175.510 0.210 0.000 1.478 335 N CA -0.703 52.479 53.050 0.220 0.000 0.753 335 N CB 0.725 39.330 38.487 0.196 0.000 1.721 335 N HN 0.510 nan 8.380 nan 0.000 0.618 336 K N -1.686 118.790 120.400 0.126 0.000 2.442 336 K HA 0.003 4.323 4.320 -0.001 0.000 0.198 336 K C -0.512 176.075 176.600 -0.022 0.000 1.042 336 K CA 1.230 57.549 56.287 0.053 0.000 0.958 336 K CB -0.127 32.394 32.500 0.034 0.000 0.766 336 K HN 0.402 nan 8.250 nan 0.000 0.474 337 D N 0.350 120.789 120.400 0.065 0.000 2.407 337 D HA 0.188 4.827 4.640 -0.001 0.000 0.208 337 D C 0.682 177.050 176.300 0.114 0.000 1.083 337 D CA 0.655 54.696 54.000 0.068 0.000 0.844 337 D CB 1.326 42.206 40.800 0.132 0.000 0.967 337 D HN 0.440 nan 8.370 nan 0.000 0.506 338 G N 0.223 109.102 108.800 0.133 0.000 2.344 338 G HA2 0.402 4.361 3.960 -0.001 0.000 0.282 338 G HA3 0.402 4.361 3.960 -0.001 0.000 0.282 338 G C -1.960 172.864 174.900 -0.128 0.000 1.281 338 G CA -0.547 44.490 45.100 -0.106 0.000 0.877 338 G HN 0.162 nan 8.290 nan 0.000 0.494 339 L N -2.068 118.785 121.223 -0.616 0.000 2.415 339 L HA 0.908 5.247 4.340 -0.001 0.000 0.256 339 L C -0.779 175.808 176.870 -0.470 0.000 1.010 339 L CA -1.322 53.322 54.840 -0.326 0.000 0.826 339 L CB 1.765 43.775 42.059 -0.083 0.000 1.405 339 L HN 0.583 nan 8.230 nan 0.000 0.410 340 L N 2.487 123.660 121.223 -0.083 0.000 2.417 340 L HA 0.702 5.041 4.340 -0.001 0.000 0.268 340 L C -0.020 176.836 176.870 -0.024 0.000 1.158 340 L CA -0.440 54.418 54.840 0.030 0.000 0.819 340 L CB 1.557 43.685 42.059 0.115 0.000 1.112 340 L HN 0.666 nan 8.230 nan 0.000 0.458 341 V N -0.140 119.773 119.914 -0.003 0.000 3.188 341 V HA 0.836 4.955 4.120 -0.001 0.000 0.305 341 V C -0.008 176.085 176.094 -0.000 0.000 1.232 341 V CA -0.737 61.551 62.300 -0.020 0.000 1.043 341 V CB 1.483 33.283 31.823 -0.038 0.000 1.068 341 V HN 1.040 nan 8.190 nan 0.000 0.439 342 A N 1.909 124.716 122.820 -0.023 0.000 2.416 342 A HA -0.137 4.183 4.320 -0.001 0.000 0.293 342 A C 0.889 178.470 177.584 -0.006 0.000 1.452 342 A CA 1.371 53.395 52.037 -0.023 0.000 0.738 342 A CB -2.469 16.521 19.000 -0.017 0.000 1.123 342 A HN 2.560 nan 8.150 nan 0.000 0.389 343 N N -2.286 116.408 118.700 -0.011 0.000 2.776 343 N HA -0.081 4.658 4.740 -0.001 0.000 0.250 343 N C 1.617 177.138 175.510 0.019 0.000 1.112 343 N CA 2.917 55.966 53.050 -0.003 0.000 0.733 343 N CB -1.254 37.227 38.487 -0.010 0.000 1.097 343 N HN 2.548 nan 8.380 nan 0.000 0.558 344 G N -2.889 105.931 108.800 0.034 0.000 2.184 344 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.264 344 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.264 344 G C 1.064 176.012 174.900 0.080 0.000 0.975 344 G CA 0.916 46.053 45.100 0.062 0.000 0.642 344 G HN 0.577 nan 8.290 nan 0.000 0.536 345 S N -0.340 115.403 115.700 0.071 0.000 2.414 345 S HA 0.370 4.840 4.470 -0.001 0.000 0.227 345 S C 1.385 176.073 174.600 0.148 0.000 1.022 345 S CA 1.036 59.290 58.200 0.089 0.000 0.958 345 S CB 0.267 63.504 63.200 0.062 0.000 0.797 345 S HN 1.427 nan 8.310 nan 0.000 0.493 346 G N 0.017 108.903 108.800 0.143 0.000 2.498 346 G HA2 0.639 4.598 3.960 -0.001 0.000 0.312 346 G HA3 0.639 4.598 3.960 -0.001 0.000 0.312 346 G C -1.747 173.256 174.900 0.172 0.000 1.230 346 G CA -0.681 44.520 45.100 0.168 0.000 0.968 346 G HN 0.200 nan 8.290 nan 0.000 0.481 347 F N 2.091 122.032 119.950 -0.015 0.000 2.496 347 F HA 0.521 5.047 4.527 -0.002 0.000 0.341 347 F C -0.455 175.329 175.800 -0.027 0.000 1.134 347 F CA -0.757 57.243 58.000 -0.001 0.000 0.968 347 F CB 1.814 40.818 39.000 0.007 0.000 1.205 347 F HN 0.319 nan 8.300 nan 0.000 0.436 348 V N 4.762 124.491 119.914 -0.308 0.000 2.461 348 V HA 0.276 4.395 4.120 -0.001 0.000 0.275 348 V C 0.479 176.456 176.094 -0.196 0.000 1.047 348 V CA -0.436 61.765 62.300 -0.166 0.000 0.955 348 V CB 1.266 33.054 31.823 -0.058 0.000 0.988 348 V HN 0.830 nan 8.190 nan 0.000 0.471 349 T N 2.157 116.740 114.554 0.047 0.000 2.899 349 T HA 0.246 4.595 4.350 -0.001 0.000 0.295 349 T C 1.036 175.794 174.700 0.096 0.000 1.033 349 T CA -0.326 61.854 62.100 0.133 0.000 1.084 349 T CB 1.123 70.122 68.868 0.218 0.000 0.979 349 T HN 0.621 nan 8.240 nan 0.000 0.532 350 R N 0.450 120.921 120.500 -0.048 0.000 2.075 350 R HA -0.076 4.263 4.340 -0.001 0.000 0.232 350 R C 2.282 178.562 176.300 -0.034 0.000 1.126 350 R CA 1.103 57.061 56.100 -0.236 0.000 0.963 350 R CB -0.196 29.753 30.300 -0.584 0.000 0.858 350 R HN 0.740 nan 8.270 nan 0.000 0.435 351 E N 0.039 120.256 120.200 0.028 0.000 2.097 351 E HA -0.245 4.104 4.350 -0.001 0.000 0.196 351 E C 1.670 178.352 176.600 0.136 0.000 1.000 351 E CA 1.242 57.686 56.400 0.073 0.000 0.804 351 E CB -0.347 29.407 29.700 0.090 0.000 0.740 351 E HN 0.322 nan 8.360 nan 0.000 0.454 352 F N 0.906 120.894 119.950 0.064 0.000 2.171 352 F HA -0.188 4.338 4.527 -0.002 0.000 0.300 352 F C 1.935 177.792 175.800 0.096 0.000 1.090 352 F CA 0.821 58.872 58.000 0.086 0.000 1.293 352 F CB 0.022 39.078 39.000 0.093 0.000 1.013 352 F HN -0.017 nan 8.300 nan 0.000 0.486 353 L N 0.005 121.328 121.223 0.168 0.000 2.291 353 L HA -0.047 4.293 4.340 -0.001 0.000 0.214 353 L C 2.294 179.201 176.870 0.061 0.000 1.120 353 L CA 1.296 56.213 54.840 0.128 0.000 0.799 353 L CB -1.242 40.986 42.059 0.282 0.000 0.925 353 L HN 0.051 nan 8.230 nan 0.000 0.446 354 R N -0.758 119.765 120.500 0.039 0.000 2.148 354 R HA -0.055 4.284 4.340 -0.001 0.000 0.223 354 R C 2.266 178.556 176.300 -0.017 0.000 1.088 354 R CA 1.114 57.227 56.100 0.021 0.000 0.985 354 R CB -0.146 30.165 30.300 0.017 0.000 0.880 354 R HN 0.453 nan 8.270 nan 0.000 0.451 355 S N -0.200 115.449 115.700 -0.084 0.000 2.562 355 S HA 0.097 4.567 4.470 -0.001 0.000 0.221 355 S C 0.891 175.403 174.600 -0.146 0.000 0.975 355 S CA -0.140 57.989 58.200 -0.118 0.000 0.918 355 S CB -0.071 63.030 63.200 -0.164 0.000 0.772 355 S HN 0.057 nan 8.310 nan 0.000 0.531 356 L N 1.116 122.245 121.223 -0.156 0.000 2.505 356 L HA 0.389 4.728 4.340 -0.001 0.000 0.226 356 L C 1.360 178.249 176.870 0.032 0.000 1.211 356 L CA -1.090 53.694 54.840 -0.094 0.000 0.828 356 L CB 0.153 42.175 42.059 -0.062 0.000 1.331 356 L HN 0.102 nan 8.230 nan 0.000 0.513 357 R N 0.353 120.905 120.500 0.088 0.000 2.738 357 R HA -0.015 4.325 4.340 -0.001 0.000 0.268 357 R C 1.074 177.444 176.300 0.117 0.000 1.062 357 R CA -0.032 56.152 56.100 0.140 0.000 1.158 357 R CB 0.465 30.879 30.300 0.190 0.000 1.046 357 R HN 0.495 nan 8.270 nan 0.000 0.493 358 K N 1.927 122.356 120.400 0.048 0.000 2.032 358 K HA -0.125 4.195 4.320 -0.001 0.000 0.209 358 K C -0.897 175.655 176.600 -0.081 0.000 1.048 358 K CA 1.560 57.843 56.287 -0.008 0.000 0.927 358 K CB -0.827 31.659 32.500 -0.023 0.000 0.712 358 K HN 0.310 nan 8.250 nan 0.000 0.441 359 P HA -0.137 nan 4.420 nan 0.000 0.216 359 P C 0.665 177.671 177.300 -0.489 0.000 1.150 359 P CA 1.387 64.214 63.100 -0.454 0.000 0.837 359 P CB -0.004 31.229 31.700 -0.778 0.000 0.786 360 F N -1.466 118.449 119.950 -0.058 0.000 2.569 360 F HA 0.085 4.611 4.527 -0.002 0.000 0.295 360 F C 2.292 178.116 175.800 0.040 0.000 1.115 360 F CA 0.706 58.709 58.000 0.004 0.000 1.450 360 F CB -1.002 38.003 39.000 0.008 0.000 1.107 360 F HN -0.181 nan 8.300 nan 0.000 0.563 361 S N -0.309 115.487 115.700 0.159 0.000 2.414 361 S HA -0.114 4.355 4.470 -0.001 0.000 0.227 361 S C 1.267 175.916 174.600 0.083 0.000 1.022 361 S CA 1.031 59.301 58.200 0.116 0.000 0.958 361 S CB -0.200 63.046 63.200 0.077 0.000 0.797 361 S HN 0.253 nan 8.310 nan 0.000 0.493 362 D N 1.636 122.054 120.400 0.029 0.000 2.347 362 D HA 0.050 4.689 4.640 -0.001 0.000 0.215 362 D C 1.615 177.920 176.300 0.009 0.000 0.976 362 D CA 0.423 54.427 54.000 0.007 0.000 0.884 362 D CB -0.133 40.645 40.800 -0.037 0.000 0.915 362 D HN 0.589 nan 8.370 nan 0.000 0.526 363 I N -3.129 117.458 120.570 0.029 0.000 3.645 363 I HA 0.164 4.333 4.170 -0.001 0.000 0.300 363 I C 1.713 177.884 176.117 0.090 0.000 1.260 363 I CA 0.180 61.511 61.300 0.053 0.000 1.365 363 I CB 0.045 38.072 38.000 0.045 0.000 1.077 363 I HN -0.179 nan 8.210 nan 0.000 0.439 364 I N 1.289 121.926 120.570 0.112 0.000 2.585 364 I HA -0.062 4.107 4.170 -0.001 0.000 0.254 364 I C 2.513 178.704 176.117 0.124 0.000 1.129 364 I CA 0.762 62.119 61.300 0.094 0.000 1.455 364 I CB -0.082 38.025 38.000 0.178 0.000 1.111 364 I HN 0.154 nan 8.210 nan 0.000 0.433 365 E N 1.808 122.120 120.200 0.187 0.000 2.106 365 E HA -0.127 4.222 4.350 -0.001 0.000 0.192 365 E C -0.683 176.024 176.600 0.178 0.000 0.984 365 E CA 1.419 57.971 56.400 0.253 0.000 0.806 365 E CB -1.111 28.685 29.700 0.159 0.000 0.750 365 E HN 0.247 nan 8.360 nan 0.000 0.458 366 P HA -0.102 nan 4.420 nan 0.000 0.220 366 P C 0.715 178.028 177.300 0.022 0.000 1.148 366 P CA 1.369 64.492 63.100 0.038 0.000 0.803 366 P CB 0.128 31.816 31.700 -0.020 0.000 0.782 367 K N -1.286 119.078 120.400 -0.060 0.000 2.062 367 K HA -0.018 4.301 4.320 -0.001 0.000 0.205 367 K C 1.739 178.333 176.600 -0.011 0.000 1.051 367 K CA 1.236 57.438 56.287 -0.141 0.000 0.941 367 K CB -1.310 30.985 32.500 -0.341 0.000 0.719 367 K HN 0.068 nan 8.250 nan 0.000 0.440 368 F N 1.717 121.697 119.950 0.049 0.000 2.095 368 F HA -0.184 4.342 4.527 -0.002 0.000 0.298 368 F C 1.955 177.792 175.800 0.063 0.000 1.104 368 F CA 1.536 59.568 58.000 0.054 0.000 1.232 368 F CB -0.395 38.632 39.000 0.044 0.000 0.987 368 F HN 0.158 nan 8.300 nan 0.000 0.475 369 E N -1.032 119.328 120.200 0.266 0.000 2.150 369 E HA -0.215 4.134 4.350 -0.001 0.000 0.193 369 E C 2.021 178.726 176.600 0.176 0.000 0.985 369 E CA 1.140 57.649 56.400 0.181 0.000 0.814 369 E CB -0.395 29.392 29.700 0.145 0.000 0.752 369 E HN 0.485 nan 8.360 nan 0.000 0.466 370 F N 1.218 121.197 119.950 0.049 0.000 2.163 370 F HA -0.036 4.490 4.527 -0.001 0.000 0.297 370 F C 2.214 178.067 175.800 0.090 0.000 1.094 370 F CA 1.095 59.120 58.000 0.041 0.000 1.290 370 F CB -0.051 38.932 39.000 -0.029 0.000 1.017 370 F HN -0.053 nan 8.300 nan 0.000 0.483 371 A N 0.536 123.313 122.820 -0.072 0.000 1.902 371 A HA -0.175 4.144 4.320 -0.001 0.000 0.217 371 A C 2.260 179.812 177.584 -0.053 0.000 1.181 371 A CA 2.329 54.300 52.037 -0.110 0.000 0.623 371 A CB -1.652 17.375 19.000 0.044 0.000 0.818 371 A HN 0.491 nan 8.150 nan 0.000 0.443 372 V N -2.121 117.803 119.914 0.016 0.000 2.515 372 V HA -0.193 3.926 4.120 -0.001 0.000 0.250 372 V C 1.960 178.036 176.094 -0.030 0.000 1.058 372 V CA 2.269 64.583 62.300 0.022 0.000 1.064 372 V CB -0.844 31.014 31.823 0.058 0.000 0.675 372 V HN 0.506 nan 8.190 nan 0.000 0.461 373 K N -0.409 119.953 120.400 -0.063 0.000 2.103 373 K HA 0.027 4.347 4.320 -0.001 0.000 0.204 373 K C 1.978 178.502 176.600 -0.126 0.000 1.052 373 K CA 1.631 57.874 56.287 -0.074 0.000 0.945 373 K CB -0.327 32.155 32.500 -0.031 0.000 0.722 373 K HN 0.507 nan 8.250 nan 0.000 0.443 374 F N 2.529 122.224 119.950 -0.424 0.000 2.206 374 F HA -0.086 4.441 4.527 0.000 0.000 0.298 374 F C 1.563 177.215 175.800 -0.247 0.000 1.090 374 F CA 1.171 58.917 58.000 -0.424 0.000 1.323 374 F CB -0.001 38.584 39.000 -0.691 0.000 1.028 374 F HN 0.006 nan 8.300 nan 0.000 0.492 375 N N 0.507 119.133 118.700 -0.124 0.000 2.459 375 N HA -0.024 4.715 4.740 -0.001 0.000 0.181 375 N C 1.877 177.299 175.510 -0.147 0.000 1.046 375 N CA 0.916 53.891 53.050 -0.125 0.000 0.904 375 N CB -0.430 38.048 38.487 -0.014 0.000 0.964 375 N HN 0.365 nan 8.380 nan 0.000 0.444 376 A N 0.753 123.486 122.820 -0.144 0.000 2.067 376 A HA -0.015 4.304 4.320 -0.001 0.000 0.219 376 A C 2.137 179.623 177.584 -0.163 0.000 1.158 376 A CA 0.621 52.586 52.037 -0.120 0.000 0.661 376 A CB -0.515 18.431 19.000 -0.090 0.000 0.801 376 A HN 0.224 nan 8.150 nan 0.000 0.452 377 L N -0.902 120.161 121.223 -0.267 0.000 2.362 377 L HA -0.094 4.245 4.340 -0.001 0.000 0.219 377 L C 0.328 177.034 176.870 -0.273 0.000 1.134 377 L CA 0.764 55.413 54.840 -0.318 0.000 0.807 377 L CB -0.686 41.066 42.059 -0.510 0.000 0.927 377 L HN 0.476 nan 8.230 nan 0.000 0.447 378 E N 0.492 120.564 120.200 -0.213 0.000 2.297 378 E HA -0.215 4.135 4.350 -0.001 0.000 0.228 378 E C -0.280 176.273 176.600 -0.079 0.000 1.213 378 E CA -0.006 56.326 56.400 -0.113 0.000 0.712 378 E CB -1.778 27.890 29.700 -0.052 0.000 1.202 378 E HN 0.455 nan 8.360 nan 0.000 0.376 379 L N 0.719 121.837 121.223 -0.174 0.000 2.468 379 L HA 0.356 4.695 4.340 -0.001 0.000 0.254 379 L C 0.922 177.791 176.870 -0.000 0.000 1.171 379 L CA -0.383 54.391 54.840 -0.109 0.000 0.809 379 L CB 0.363 42.258 42.059 -0.274 0.000 1.155 379 L HN 0.143 nan 8.230 nan 0.000 0.473 380 D N -2.294 118.137 120.400 0.052 0.000 2.553 380 D HA 0.153 4.792 4.640 -0.001 0.000 0.249 380 D C 0.089 176.385 176.300 -0.007 0.000 1.062 380 D CA -0.632 53.386 54.000 0.030 0.000 1.085 380 D CB 0.636 41.447 40.800 0.017 0.000 1.350 380 D HN 0.331 nan 8.370 nan 0.000 0.575 381 D N -0.660 119.744 120.400 0.007 0.000 2.178 381 D HA -0.146 4.494 4.640 -0.001 0.000 0.201 381 D C 1.860 177.995 176.300 -0.274 0.000 0.980 381 D CA 1.741 55.697 54.000 -0.073 0.000 0.842 381 D CB -0.091 40.848 40.800 0.231 0.000 0.948 381 D HN 0.482 nan 8.370 nan 0.000 0.472 382 S N 0.686 116.166 115.700 -0.366 0.000 2.423 382 S HA -0.133 4.336 4.470 -0.001 0.000 0.231 382 S C 1.441 175.836 174.600 -0.342 0.000 1.014 382 S CA 0.838 58.644 58.200 -0.657 0.000 0.965 382 S CB 0.028 62.820 63.200 -0.680 0.000 0.785 382 S HN 0.065 nan 8.310 nan 0.000 0.495 383 D N 2.116 122.472 120.400 -0.072 0.000 2.103 383 D HA 0.062 4.701 4.640 -0.001 0.000 0.199 383 D C 2.082 178.382 176.300 0.001 0.000 0.978 383 D CA 0.947 54.962 54.000 0.024 0.000 0.829 383 D CB -0.439 40.409 40.800 0.081 0.000 0.981 383 D HN 0.386 nan 8.370 nan 0.000 0.464 384 L N 1.063 122.252 121.223 -0.057 0.000 2.083 384 L HA -0.143 4.196 4.340 -0.001 0.000 0.209 384 L C 2.647 179.488 176.870 -0.050 0.000 1.083 384 L CA 1.030 55.885 54.840 0.024 0.000 0.752 384 L CB -0.557 41.471 42.059 -0.051 0.000 0.899 384 L HN -0.037 nan 8.230 nan 0.000 0.433 385 A N 0.541 123.167 122.820 -0.324 0.000 1.873 385 A HA -0.213 4.106 4.320 -0.001 0.000 0.218 385 A C 2.271 179.986 177.584 0.218 0.000 1.193 385 A CA 1.799 53.778 52.037 -0.097 0.000 0.629 385 A CB -0.808 18.190 19.000 -0.003 0.000 0.826 385 A HN 0.346 nan 8.150 nan 0.000 0.447 386 L N -2.371 118.936 121.223 0.140 0.000 2.005 386 L HA -0.124 4.215 4.340 -0.001 0.000 0.207 386 L C 2.466 179.501 176.870 0.276 0.000 1.072 386 L CA 1.551 56.521 54.840 0.216 0.000 0.744 386 L CB -0.600 41.550 42.059 0.152 0.000 0.895 386 L HN 0.470 nan 8.230 nan 0.000 0.433 387 F N 0.920 120.941 119.950 0.118 0.000 2.115 387 F HA -0.290 4.237 4.527 -0.000 0.000 0.300 387 F C 2.217 178.100 175.800 0.139 0.000 1.092 387 F CA 1.645 59.725 58.000 0.133 0.000 1.245 387 F CB -0.277 38.805 39.000 0.137 0.000 0.995 387 F HN -0.073 nan 8.300 nan 0.000 0.481 388 I N -0.119 120.485 120.570 0.057 0.000 2.315 388 I HA -0.241 3.928 4.170 -0.001 0.000 0.248 388 I C 2.639 178.819 176.117 0.105 0.000 1.117 388 I CA 1.109 62.391 61.300 -0.031 0.000 1.404 388 I CB -0.886 37.125 38.000 0.019 0.000 1.071 388 I HN 0.198 nan 8.210 nan 0.000 0.419 389 A N 0.691 123.679 122.820 0.280 0.000 1.972 389 A HA -0.148 4.171 4.320 -0.001 0.000 0.219 389 A C 2.501 180.154 177.584 0.114 0.000 1.169 389 A CA 1.804 53.981 52.037 0.234 0.000 0.635 389 A CB -0.720 18.425 19.000 0.241 0.000 0.810 389 A HN 0.430 nan 8.150 nan 0.000 0.446 390 A N -0.298 122.572 122.820 0.083 0.000 1.968 390 A HA 0.027 4.346 4.320 -0.001 0.000 0.217 390 A C 2.062 179.627 177.584 -0.032 0.000 1.169 390 A CA 1.316 53.383 52.037 0.051 0.000 0.638 390 A CB -0.478 18.571 19.000 0.081 0.000 0.812 390 A HN 0.482 nan 8.150 nan 0.000 0.446 391 I N -0.475 120.010 120.570 -0.143 0.000 2.286 391 I HA -0.210 3.959 4.170 -0.001 0.000 0.245 391 I C 2.223 178.310 176.117 -0.050 0.000 1.104 391 I CA 1.065 62.271 61.300 -0.158 0.000 1.397 391 I CB -0.216 37.609 38.000 -0.291 0.000 1.072 391 I HN 0.293 nan 8.210 nan 0.000 0.417 392 I N 0.203 120.763 120.570 -0.017 0.000 2.163 392 I HA -0.217 3.952 4.170 -0.001 0.000 0.240 392 I C 1.041 177.198 176.117 0.065 0.000 1.081 392 I CA 1.090 62.399 61.300 0.015 0.000 1.353 392 I CB -0.093 37.897 38.000 -0.018 0.000 1.054 392 I HN 0.055 nan 8.210 nan 0.000 0.407 393 L N 2.013 123.282 121.223 0.077 0.000 2.376 393 L HA 0.066 4.405 4.340 -0.001 0.000 0.250 393 L C -0.173 176.751 176.870 0.091 0.000 1.335 393 L CA -0.263 54.653 54.840 0.125 0.000 1.214 393 L CB -0.083 42.064 42.059 0.148 0.000 1.395 393 L HN 0.346 nan 8.230 nan 0.000 0.424 394 C N 0.444 119.789 119.300 0.076 0.000 2.382 394 C HA 0.623 5.082 4.460 -0.001 0.000 0.327 394 C C 1.828 176.842 174.990 0.041 0.000 1.250 394 C CA -0.404 58.643 59.018 0.048 0.000 1.707 394 C CB 0.873 28.630 27.740 0.029 0.000 2.272 394 C HN 0.849 nan 8.230 nan 0.000 0.506 395 G N 2.852 111.670 108.800 0.031 0.000 2.394 395 G HA2 -0.072 3.887 3.960 -0.001 0.000 0.214 395 G HA3 -0.072 3.887 3.960 -0.001 0.000 0.214 395 G C 0.637 175.532 174.900 -0.009 0.000 1.176 395 G CA 0.996 46.107 45.100 0.019 0.000 0.786 395 G HN 0.932 nan 8.290 nan 0.000 0.533 396 D N 0.869 121.257 120.400 -0.021 0.000 3.057 396 D HA 0.152 4.791 4.640 -0.001 0.000 0.246 396 D C 0.004 176.242 176.300 -0.104 0.000 1.238 396 D CA -0.372 53.598 54.000 -0.049 0.000 0.949 396 D CB 0.112 40.892 40.800 -0.034 0.000 1.086 396 D HN -0.044 nan 8.370 nan 0.000 0.487 397 R N 1.070 121.487 120.500 -0.139 0.000 2.486 397 R HA 0.441 4.780 4.340 -0.001 0.000 0.286 397 R C -2.438 173.661 176.300 -0.334 0.000 0.999 397 R CA -2.289 53.626 56.100 -0.308 0.000 0.993 397 R CB -0.090 30.061 30.300 -0.248 0.000 1.084 397 R HN 0.127 nan 8.270 nan 0.000 0.487 398 P HA 0.076 nan 4.420 nan 0.000 0.265 398 P C 0.662 177.858 177.300 -0.174 0.000 1.193 398 P CA 0.550 63.470 63.100 -0.300 0.000 0.765 398 P CB 0.487 32.013 31.700 -0.289 0.000 0.823 399 G N 1.519 110.271 108.800 -0.080 0.000 2.189 399 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.267 399 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.267 399 G C -0.056 174.821 174.900 -0.037 0.000 0.975 399 G CA -0.147 44.934 45.100 -0.033 0.000 0.644 399 G HN 0.579 nan 8.290 nan 0.000 0.537 400 L N 1.604 122.795 121.223 -0.055 0.000 2.433 400 L HA 0.499 4.838 4.340 -0.001 0.000 0.275 400 L C 1.744 178.576 176.870 -0.063 0.000 1.128 400 L CA -0.094 54.722 54.840 -0.040 0.000 0.875 400 L CB 0.410 42.450 42.059 -0.032 0.000 1.171 400 L HN 0.150 nan 8.230 nan 0.000 0.463 401 M N 2.628 122.168 119.600 -0.099 0.000 2.094 401 M HA -0.003 4.476 4.480 -0.001 0.000 0.256 401 M C 0.849 177.063 176.300 -0.143 0.000 1.096 401 M CA 1.077 56.274 55.300 -0.171 0.000 1.133 401 M CB -1.046 31.353 32.600 -0.334 0.000 1.284 401 M HN 0.642 nan 8.290 nan 0.000 0.424 402 N N 2.095 120.715 118.700 -0.133 0.000 2.895 402 N HA 0.127 4.866 4.740 -0.001 0.000 0.277 402 N C 0.672 176.199 175.510 0.028 0.000 1.185 402 N CA -0.027 53.014 53.050 -0.014 0.000 1.106 402 N CB 0.260 38.847 38.487 0.168 0.000 1.422 402 N HN -0.033 nan 8.380 nan 0.000 0.521 403 V N 3.854 123.769 119.914 0.003 0.000 2.358 403 V HA -0.093 4.026 4.120 -0.001 0.000 0.246 403 V C -0.678 175.433 176.094 0.028 0.000 1.047 403 V CA 1.427 63.734 62.300 0.012 0.000 1.035 403 V CB -1.013 30.808 31.823 -0.004 0.000 0.658 403 V HN 0.475 nan 8.190 nan 0.000 0.452 404 P HA -0.181 nan 4.420 nan 0.000 0.215 404 P C 1.734 179.060 177.300 0.043 0.000 1.153 404 P CA 1.445 64.564 63.100 0.032 0.000 0.853 404 P CB -0.078 31.639 31.700 0.028 0.000 0.788 405 R N -0.321 120.213 120.500 0.057 0.000 2.115 405 R HA -0.074 4.265 4.340 -0.001 0.000 0.230 405 R C 1.808 178.148 176.300 0.067 0.000 1.111 405 R CA 1.111 57.249 56.100 0.062 0.000 0.976 405 R CB -0.601 29.748 30.300 0.082 0.000 0.870 405 R HN 0.023 nan 8.270 nan 0.000 0.445 406 V N 0.776 120.732 119.914 0.071 0.000 2.346 406 V HA -0.148 3.971 4.120 -0.001 0.000 0.244 406 V C 1.924 178.064 176.094 0.076 0.000 1.037 406 V CA 1.766 64.116 62.300 0.083 0.000 1.029 406 V CB -0.356 31.517 31.823 0.082 0.000 0.663 406 V HN 0.376 nan 8.190 nan 0.000 0.454 407 E N 0.565 120.800 120.200 0.059 0.000 2.077 407 E HA -0.216 4.134 4.350 -0.001 0.000 0.193 407 E C 2.343 178.975 176.600 0.053 0.000 0.989 407 E CA 1.335 57.767 56.400 0.054 0.000 0.800 407 E CB -0.331 29.394 29.700 0.041 0.000 0.746 407 E HN 0.587 nan 8.360 nan 0.000 0.452 408 A N 1.441 124.289 122.820 0.047 0.000 1.865 408 A HA -0.210 4.109 4.320 -0.001 0.000 0.217 408 A C 2.205 179.814 177.584 0.043 0.000 1.191 408 A CA 1.349 53.408 52.037 0.037 0.000 0.623 408 A CB -0.707 18.312 19.000 0.031 0.000 0.826 408 A HN 0.149 nan 8.150 nan 0.000 0.444 409 I N -0.728 119.881 120.570 0.066 0.000 2.286 409 I HA -0.301 3.868 4.170 -0.001 0.000 0.248 409 I C 2.805 178.985 176.117 0.105 0.000 1.115 409 I CA 1.751 63.108 61.300 0.095 0.000 1.392 409 I CB -0.305 37.772 38.000 0.128 0.000 1.065 409 I HN 0.524 nan 8.210 nan 0.000 0.418 410 Q N 0.702 120.561 119.800 0.099 0.000 2.119 410 Q HA -0.230 4.109 4.340 -0.001 0.000 0.201 410 Q C 1.652 177.711 176.000 0.097 0.000 0.972 410 Q CA 1.624 57.491 55.803 0.107 0.000 0.847 410 Q CB 0.094 28.889 28.738 0.094 0.000 0.903 410 Q HN 0.476 nan 8.270 nan 0.000 0.433 411 D N -0.297 120.144 120.400 0.068 0.000 2.117 411 D HA -0.131 4.508 4.640 -0.001 0.000 0.197 411 D C 1.849 178.153 176.300 0.008 0.000 0.987 411 D CA 1.764 55.795 54.000 0.052 0.000 0.829 411 D CB -0.433 40.386 40.800 0.031 0.000 0.961 411 D HN 0.270 nan 8.370 nan 0.000 0.460 412 T N 1.464 115.994 114.554 -0.041 0.000 2.665 412 T HA -0.136 4.213 4.350 -0.001 0.000 0.268 412 T C 2.263 176.850 174.700 -0.189 0.000 1.035 412 T CA 0.830 62.817 62.100 -0.188 0.000 1.151 412 T CB -0.263 68.451 68.868 -0.256 0.000 0.862 412 T HN 0.180 nan 8.240 nan 0.000 0.438 413 I N 0.376 120.962 120.570 0.027 0.000 2.315 413 I HA -0.071 4.098 4.170 -0.001 0.000 0.248 413 I C 2.254 178.484 176.117 0.189 0.000 1.117 413 I CA 0.993 62.410 61.300 0.193 0.000 1.404 413 I CB -0.351 37.810 38.000 0.269 0.000 1.071 413 I HN 0.174 nan 8.210 nan 0.000 0.419 414 L N 0.186 121.516 121.223 0.178 0.000 2.093 414 L HA -0.162 4.177 4.340 -0.001 0.000 0.208 414 L C 2.721 179.693 176.870 0.171 0.000 1.085 414 L CA 1.276 56.279 54.840 0.272 0.000 0.755 414 L CB -0.453 41.781 42.059 0.290 0.000 0.904 414 L HN 0.159 nan 8.230 nan 0.000 0.435 415 R N -0.396 120.134 120.500 0.051 0.000 2.115 415 R HA -0.083 4.256 4.340 -0.001 0.000 0.230 415 R C 2.398 178.707 176.300 0.014 0.000 1.111 415 R CA 1.142 57.227 56.100 -0.026 0.000 0.976 415 R CB -0.344 29.911 30.300 -0.075 0.000 0.870 415 R HN 0.335 nan 8.270 nan 0.000 0.445 416 A N 1.159 124.003 122.820 0.040 0.000 1.898 416 A HA -0.136 4.183 4.320 -0.001 0.000 0.216 416 A C 2.032 179.772 177.584 0.261 0.000 1.181 416 A CA 0.913 53.036 52.037 0.144 0.000 0.620 416 A CB -0.366 18.760 19.000 0.209 0.000 0.819 416 A HN 0.216 nan 8.150 nan 0.000 0.442 417 L N 0.140 121.518 121.223 0.258 0.000 2.093 417 L HA -0.094 4.245 4.340 -0.001 0.000 0.208 417 L C 2.181 179.208 176.870 0.261 0.000 1.085 417 L CA 2.583 57.613 54.840 0.317 0.000 0.755 417 L CB -0.677 41.633 42.059 0.418 0.000 0.904 417 L HN 0.595 nan 8.230 nan 0.000 0.435 418 E N -1.362 118.861 120.200 0.040 0.000 2.110 418 E HA -0.297 4.053 4.350 -0.001 0.000 0.193 418 E C 2.120 178.696 176.600 -0.040 0.000 0.988 418 E CA 1.454 57.689 56.400 -0.275 0.000 0.804 418 E CB -0.324 28.991 29.700 -0.641 0.000 0.745 418 E HN 0.539 nan 8.360 nan 0.000 0.458 419 F N 0.199 120.121 119.950 -0.047 0.000 2.163 419 F HA -0.120 4.407 4.527 0.000 0.000 0.297 419 F C 2.236 178.063 175.800 0.045 0.000 1.094 419 F CA 1.994 59.989 58.000 -0.009 0.000 1.290 419 F CB -0.384 38.621 39.000 0.008 0.000 1.017 419 F HN 0.116 nan 8.300 nan 0.000 0.483 420 H N 0.195 119.329 119.070 0.107 0.000 2.353 420 H HA -0.118 4.437 4.556 -0.000 0.000 0.300 420 H C 2.088 177.390 175.328 -0.042 0.000 1.090 420 H CA 2.449 58.517 56.048 0.033 0.000 1.327 420 H CB -0.351 29.496 29.762 0.141 0.000 1.383 420 H HN 0.336 nan 8.280 nan 0.000 0.508 421 L N -0.138 121.150 121.223 0.109 0.000 2.131 421 L HA -0.188 4.151 4.340 -0.001 0.000 0.210 421 L C 2.457 179.315 176.870 -0.019 0.000 1.092 421 L CA 1.341 56.245 54.840 0.107 0.000 0.759 421 L CB -0.323 41.814 42.059 0.131 0.000 0.903 421 L HN 0.427 nan 8.230 nan 0.000 0.435 422 Q N -0.524 119.185 119.800 -0.151 0.000 2.137 422 Q HA -0.065 4.274 4.340 -0.001 0.000 0.198 422 Q C 2.372 178.190 176.000 -0.304 0.000 0.960 422 Q CA 1.294 56.970 55.803 -0.212 0.000 0.847 422 Q CB -0.143 28.450 28.738 -0.241 0.000 0.915 422 Q HN 0.529 nan 8.270 nan 0.000 0.448 423 A N 0.414 122.944 122.820 -0.484 0.000 2.119 423 A HA -0.103 4.216 4.320 -0.001 0.000 0.216 423 A C 1.592 178.941 177.584 -0.393 0.000 1.152 423 A CA 1.401 53.143 52.037 -0.490 0.000 0.708 423 A CB -0.140 18.447 19.000 -0.689 0.000 0.805 423 A HN 0.253 nan 8.150 nan 0.000 0.460 424 N N -1.290 117.164 118.700 -0.411 0.000 2.463 424 N HA 0.031 4.771 4.740 -0.001 0.000 0.183 424 N C -0.037 175.131 175.510 -0.569 0.000 1.064 424 N CA 0.301 53.053 53.050 -0.498 0.000 0.879 424 N CB 0.348 38.465 38.487 -0.617 0.000 1.148 424 N HN 0.472 nan 8.380 nan 0.000 0.451 425 H N -0.339 118.623 119.070 -0.180 0.000 2.541 425 H HA 0.275 4.829 4.556 -0.003 0.000 0.246 425 H C -1.921 173.336 175.328 -0.120 0.000 1.341 425 H CA -1.386 54.585 56.048 -0.127 0.000 1.469 425 H CB 1.752 31.452 29.762 -0.103 0.000 1.472 425 H HN 0.250 nan 8.280 nan 0.000 0.503 426 P HA -0.083 nan 4.420 nan 0.000 0.215 426 P C 0.549 177.826 177.300 -0.038 0.000 1.157 426 P CA 0.941 64.001 63.100 -0.065 0.000 0.859 426 P CB 0.528 32.178 31.700 -0.083 0.000 0.786 427 D N -0.173 120.214 120.400 -0.022 0.000 3.168 427 D HA 0.376 5.015 4.640 -0.001 0.000 0.255 427 D C -0.087 176.217 176.300 0.006 0.000 1.314 427 D CA 0.166 54.159 54.000 -0.012 0.000 0.900 427 D CB -0.220 40.573 40.800 -0.013 0.000 1.072 427 D HN 0.060 nan 8.370 nan 0.000 0.487 428 A N 1.449 124.273 122.820 0.008 0.000 3.158 428 A HA 0.183 4.502 4.320 -0.001 0.000 0.302 428 A C 0.236 177.825 177.584 0.008 0.000 1.162 428 A CA -0.655 51.391 52.037 0.016 0.000 0.824 428 A CB 0.560 19.564 19.000 0.008 0.000 1.322 428 A HN 0.039 nan 8.150 nan 0.000 0.510 429 Q N -0.060 119.750 119.800 0.017 0.000 2.492 429 Q HA 0.345 4.684 4.340 -0.001 0.000 0.238 429 Q C -0.487 175.553 176.000 0.067 0.000 1.045 429 Q CA -0.021 55.730 55.803 -0.086 0.000 0.934 429 Q CB 0.340 28.937 28.738 -0.235 0.000 1.276 429 Q HN 0.696 nan 8.270 nan 0.000 0.521 430 Y N -1.736 118.575 120.300 0.019 0.000 3.929 430 Y HA -0.239 4.308 4.550 -0.004 0.000 0.225 430 Y C 0.610 176.522 175.900 0.019 0.000 1.200 430 Y CA 0.186 58.305 58.100 0.031 0.000 1.791 430 Y CB -1.735 36.734 38.460 0.016 0.000 1.561 430 Y HN 0.527 nan 8.280 nan 0.000 0.657 431 L N -1.160 120.120 121.223 0.096 0.000 2.249 431 L HA 0.076 4.415 4.340 -0.001 0.000 0.207 431 L C 2.103 179.007 176.870 0.057 0.000 1.090 431 L CA 1.302 56.156 54.840 0.023 0.000 0.802 431 L CB -0.470 41.551 42.059 -0.063 0.000 0.947 431 L HN 0.299 nan 8.230 nan 0.000 0.453 432 F N 2.193 122.132 119.950 -0.018 0.000 2.075 432 F HA -0.038 4.487 4.527 -0.002 0.000 0.297 432 F C -0.570 175.261 175.800 0.051 0.000 1.113 432 F CA 1.524 59.533 58.000 0.016 0.000 1.218 432 F CB -1.551 37.465 39.000 0.027 0.000 0.984 432 F HN 0.140 nan 8.300 nan 0.000 0.472 433 P HA -0.185 nan 4.420 nan 0.000 0.220 433 P C 1.169 178.446 177.300 -0.037 0.000 1.148 433 P CA 1.734 64.823 63.100 -0.018 0.000 0.803 433 P CB -0.193 31.580 31.700 0.122 0.000 0.782 434 K N -0.255 120.139 120.400 -0.010 0.000 2.032 434 K HA -0.089 4.230 4.320 -0.001 0.000 0.209 434 K C 2.310 178.880 176.600 -0.050 0.000 1.048 434 K CA 1.149 57.422 56.287 -0.024 0.000 0.927 434 K CB -0.609 31.866 32.500 -0.041 0.000 0.712 434 K HN 0.150 nan 8.250 nan 0.000 0.441 435 L N 0.798 121.949 121.223 -0.120 0.000 2.093 435 L HA -0.171 4.168 4.340 -0.001 0.000 0.208 435 L C 2.208 179.105 176.870 0.046 0.000 1.085 435 L CA 0.891 55.663 54.840 -0.113 0.000 0.755 435 L CB -0.268 41.665 42.059 -0.211 0.000 0.904 435 L HN 0.201 nan 8.230 nan 0.000 0.435 436 L N -0.722 120.427 121.223 -0.124 0.000 2.131 436 L HA -0.240 4.099 4.340 -0.001 0.000 0.210 436 L C 2.616 179.507 176.870 0.034 0.000 1.092 436 L CA 0.930 55.724 54.840 -0.078 0.000 0.759 436 L CB -0.442 41.490 42.059 -0.212 0.000 0.903 436 L HN 0.310 nan 8.230 nan 0.000 0.435 437 Q N 0.505 120.328 119.800 0.039 0.000 2.124 437 Q HA -0.184 4.155 4.340 -0.001 0.000 0.202 437 Q C 2.103 178.190 176.000 0.145 0.000 0.977 437 Q CA 1.553 57.402 55.803 0.076 0.000 0.850 437 Q CB 0.056 28.831 28.738 0.062 0.000 0.901 437 Q HN 0.167 nan 8.270 nan 0.000 0.429 438 K N -0.228 120.303 120.400 0.219 0.000 2.211 438 K HA -0.037 4.282 4.320 -0.001 0.000 0.203 438 K C 2.026 178.835 176.600 0.349 0.000 1.050 438 K CA 1.187 57.697 56.287 0.373 0.000 0.945 438 K CB -0.242 32.579 32.500 0.535 0.000 0.732 438 K HN 0.407 nan 8.250 nan 0.000 0.451 439 M N 0.255 120.037 119.600 0.302 0.000 2.117 439 M HA -0.136 4.343 4.480 -0.001 0.000 0.262 439 M C 2.320 178.671 176.300 0.085 0.000 1.065 439 M CA 1.745 57.146 55.300 0.169 0.000 1.114 439 M CB -0.414 32.252 32.600 0.111 0.000 1.361 439 M HN 0.106 nan 8.290 nan 0.000 0.408 440 A N 0.256 123.125 122.820 0.083 0.000 1.969 440 A HA -0.155 4.165 4.320 -0.001 0.000 0.218 440 A C 1.612 179.216 177.584 0.033 0.000 1.169 440 A CA 1.826 53.893 52.037 0.049 0.000 0.635 440 A CB -0.569 18.460 19.000 0.049 0.000 0.810 440 A HN 0.382 nan 8.150 nan 0.000 0.445 441 D N 0.151 120.585 120.400 0.057 0.000 2.123 441 D HA -0.075 4.565 4.640 -0.001 0.000 0.200 441 D C 1.851 178.055 176.300 -0.161 0.000 0.976 441 D CA 0.807 54.808 54.000 0.002 0.000 0.831 441 D CB -0.386 40.492 40.800 0.130 0.000 0.974 441 D HN 0.423 nan 8.370 nan 0.000 0.469 442 L N 0.319 121.453 121.223 -0.148 0.000 2.131 442 L HA -0.132 4.207 4.340 -0.001 0.000 0.210 442 L C 2.553 179.369 176.870 -0.089 0.000 1.092 442 L CA 0.898 55.610 54.840 -0.214 0.000 0.759 442 L CB -0.188 41.826 42.059 -0.074 0.000 0.903 442 L HN -0.023 nan 8.230 nan 0.000 0.435 443 R N -0.179 120.301 120.500 -0.034 0.000 2.066 443 R HA -0.223 4.116 4.340 -0.001 0.000 0.232 443 R C 2.371 178.669 176.300 -0.003 0.000 1.131 443 R CA 1.580 57.682 56.100 0.004 0.000 0.955 443 R CB -0.101 30.209 30.300 0.016 0.000 0.851 443 R HN 0.165 nan 8.270 nan 0.000 0.432 444 Q N 0.471 120.253 119.800 -0.029 0.000 2.167 444 Q HA -0.129 4.211 4.340 -0.001 0.000 0.202 444 Q C 1.883 177.848 176.000 -0.057 0.000 0.970 444 Q CA 1.303 57.088 55.803 -0.029 0.000 0.855 444 Q CB -0.255 28.467 28.738 -0.026 0.000 0.911 444 Q HN 0.359 nan 8.270 nan 0.000 0.438 445 L N -0.887 120.258 121.223 -0.131 0.000 2.017 445 L HA -0.099 4.240 4.340 -0.001 0.000 0.208 445 L C 2.037 178.852 176.870 -0.091 0.000 1.073 445 L CA 1.472 56.193 54.840 -0.198 0.000 0.745 445 L CB -0.620 41.174 42.059 -0.442 0.000 0.894 445 L HN 0.122 nan 8.230 nan 0.000 0.432 446 V N -0.737 119.185 119.914 0.012 0.000 2.427 446 V HA -0.265 3.854 4.120 -0.001 0.000 0.248 446 V C 2.441 178.615 176.094 0.134 0.000 1.051 446 V CA 2.070 64.466 62.300 0.161 0.000 1.048 446 V CB -0.945 30.993 31.823 0.192 0.000 0.666 446 V HN 0.559 nan 8.190 nan 0.000 0.456 447 T N -0.243 114.356 114.554 0.075 0.000 2.720 447 T HA -0.232 4.117 4.350 -0.001 0.000 0.268 447 T C 1.763 176.486 174.700 0.039 0.000 1.037 447 T CA 1.815 63.952 62.100 0.063 0.000 1.144 447 T CB -0.209 68.682 68.868 0.039 0.000 0.864 447 T HN 0.607 nan 8.240 nan 0.000 0.444 448 E N -0.260 119.951 120.200 0.019 0.000 2.076 448 E HA -0.098 4.251 4.350 -0.001 0.000 0.190 448 E C 2.098 178.694 176.600 -0.006 0.000 0.979 448 E CA 0.755 57.151 56.400 -0.006 0.000 0.807 448 E CB -0.140 29.545 29.700 -0.025 0.000 0.761 448 E HN 0.586 nan 8.360 nan 0.000 0.454 449 H N 0.871 119.900 119.070 -0.068 0.000 2.267 449 H HA -0.098 4.457 4.556 -0.001 0.000 0.297 449 H C 1.965 177.249 175.328 -0.074 0.000 1.080 449 H CA 2.135 58.142 56.048 -0.068 0.000 1.278 449 H CB -0.205 29.538 29.762 -0.032 0.000 1.365 449 H HN 0.151 nan 8.280 nan 0.000 0.489 450 A N 0.391 123.232 122.820 0.035 0.000 1.917 450 A HA -0.292 4.027 4.320 -0.001 0.000 0.219 450 A C 2.313 179.801 177.584 -0.160 0.000 1.182 450 A CA 2.097 54.102 52.037 -0.053 0.000 0.633 450 A CB -0.729 18.367 19.000 0.160 0.000 0.819 450 A HN 0.698 nan 8.150 nan 0.000 0.448 451 Q N -1.229 118.515 119.800 -0.093 0.000 2.084 451 Q HA -0.095 4.244 4.340 -0.001 0.000 0.202 451 Q C 2.205 178.112 176.000 -0.154 0.000 0.978 451 Q CA 1.680 57.425 55.803 -0.097 0.000 0.844 451 Q CB -0.230 28.474 28.738 -0.056 0.000 0.898 451 Q HN 0.730 nan 8.270 nan 0.000 0.426 452 M N -0.610 118.873 119.600 -0.195 0.000 2.319 452 M HA -0.109 4.370 4.480 -0.001 0.000 0.265 452 M C 1.968 178.090 176.300 -0.296 0.000 1.068 452 M CA 0.846 56.008 55.300 -0.230 0.000 1.118 452 M CB -0.001 32.466 32.600 -0.222 0.000 1.395 452 M HN 0.270 nan 8.290 nan 0.000 0.435 453 M N -0.216 119.149 119.600 -0.392 0.000 2.200 453 M HA -0.154 4.325 4.480 -0.001 0.000 0.265 453 M C 1.933 178.054 176.300 -0.300 0.000 1.066 453 M CA 1.778 56.835 55.300 -0.405 0.000 1.127 453 M CB -1.026 31.143 32.600 -0.719 0.000 1.379 453 M HN 0.331 nan 8.290 nan 0.000 0.420 454 Q N -0.524 119.117 119.800 -0.266 0.000 2.123 454 Q HA -0.074 4.265 4.340 -0.001 0.000 0.199 454 Q C 2.164 178.085 176.000 -0.132 0.000 0.966 454 Q CA 1.020 56.724 55.803 -0.164 0.000 0.845 454 Q CB -0.022 28.649 28.738 -0.112 0.000 0.907 454 Q HN 0.451 nan 8.270 nan 0.000 0.439 455 R N 0.251 120.662 120.500 -0.148 0.000 2.096 455 R HA -0.106 4.233 4.340 -0.001 0.000 0.235 455 R C 2.152 178.350 176.300 -0.169 0.000 1.127 455 R CA 1.197 57.213 56.100 -0.139 0.000 0.968 455 R CB -0.248 29.967 30.300 -0.143 0.000 0.861 455 R HN 0.259 nan 8.270 nan 0.000 0.440 456 I N 0.787 121.223 120.570 -0.224 0.000 2.179 456 I HA -0.293 3.876 4.170 -0.001 0.000 0.242 456 I C 2.558 178.568 176.117 -0.178 0.000 1.088 456 I CA 1.252 62.384 61.300 -0.280 0.000 1.357 456 I CB -0.189 37.574 38.000 -0.395 0.000 1.051 456 I HN 0.126 nan 8.210 nan 0.000 0.409 457 K N 1.119 121.447 120.400 -0.119 0.000 2.152 457 K HA -0.257 4.062 4.320 -0.001 0.000 0.206 457 K C 2.184 178.757 176.600 -0.045 0.000 1.048 457 K CA 1.516 57.773 56.287 -0.050 0.000 0.933 457 K CB 0.017 32.498 32.500 -0.033 0.000 0.721 457 K HN 0.154 nan 8.250 nan 0.000 0.447 458 K N -0.201 120.161 120.400 -0.064 0.000 2.007 458 K HA -0.113 4.206 4.320 -0.001 0.000 0.206 458 K C 2.124 178.693 176.600 -0.052 0.000 1.047 458 K CA 1.937 58.194 56.287 -0.050 0.000 0.937 458 K CB -0.092 32.376 32.500 -0.054 0.000 0.718 458 K HN 0.341 nan 8.250 nan 0.000 0.438 459 T N -0.818 113.689 114.554 -0.078 0.000 2.852 459 T HA 0.019 4.368 4.350 -0.001 0.000 0.256 459 T C 0.624 175.286 174.700 -0.063 0.000 1.038 459 T CA 0.306 62.362 62.100 -0.074 0.000 1.141 459 T CB -0.091 68.717 68.868 -0.101 0.000 0.869 459 T HN 0.017 nan 8.240 nan 0.000 0.439 460 E N 3.210 123.358 120.200 -0.086 0.000 1.791 460 E HA 0.140 4.489 4.350 -0.001 0.000 0.263 460 E C 1.219 177.815 176.600 -0.007 0.000 1.213 460 E CA 0.137 56.507 56.400 -0.050 0.000 0.991 460 E CB 0.560 30.209 29.700 -0.085 0.000 1.068 460 E HN 0.757 nan 8.360 nan 0.000 0.417 461 T N -1.110 113.446 114.554 0.004 0.000 3.023 461 T HA -0.047 4.302 4.350 -0.001 0.000 0.266 461 T C 1.114 175.833 174.700 0.033 0.000 1.093 461 T CA 0.536 62.646 62.100 0.017 0.000 1.129 461 T CB 0.091 68.966 68.868 0.012 0.000 0.899 461 T HN 0.263 nan 8.240 nan 0.000 0.491 462 E N 0.865 121.087 120.200 0.036 0.000 2.476 462 E HA 0.120 4.469 4.350 -0.001 0.000 0.191 462 E C -0.089 176.554 176.600 0.071 0.000 1.064 462 E CA 0.030 56.458 56.400 0.047 0.000 0.866 462 E CB 0.286 30.008 29.700 0.037 0.000 0.952 462 E HN 0.342 nan 8.360 nan 0.000 0.492 463 T N -0.028 114.575 114.554 0.082 0.000 2.855 463 T HA 0.357 4.706 4.350 -0.001 0.000 0.281 463 T C -0.618 174.182 174.700 0.166 0.000 1.007 463 T CA -0.383 61.800 62.100 0.139 0.000 1.009 463 T CB 2.008 70.924 68.868 0.081 0.000 0.983 463 T HN -0.087 nan 8.240 nan 0.000 0.455 464 S N 1.923 117.766 115.700 0.239 0.000 2.745 464 S HA 0.878 5.347 4.470 -0.001 0.000 0.306 464 S C -1.760 173.012 174.600 0.286 0.000 1.137 464 S CA -0.657 57.670 58.200 0.212 0.000 0.900 464 S CB 1.175 64.468 63.200 0.154 0.000 1.176 464 S HN 0.471 nan 8.310 nan 0.000 0.520 465 L N 2.195 123.546 121.223 0.214 0.000 2.408 465 L HA 0.480 4.819 4.340 -0.001 0.000 0.268 465 L C -0.294 176.683 176.870 0.177 0.000 0.986 465 L CA -0.463 54.507 54.840 0.216 0.000 0.820 465 L CB 1.869 44.056 42.059 0.215 0.000 1.303 465 L HN 0.859 nan 8.230 nan 0.000 0.411 466 H N 5.435 124.553 119.070 0.080 0.000 3.001 466 H HA 0.051 4.606 4.556 -0.001 0.000 0.334 466 H C -1.839 173.521 175.328 0.052 0.000 1.034 466 H CA -0.578 55.500 56.048 0.049 0.000 1.420 466 H CB 1.428 31.187 29.762 -0.006 0.000 1.405 466 H HN 0.458 nan 8.280 nan 0.000 0.593 467 P HA -0.211 nan 4.420 nan 0.000 0.217 467 P C 1.721 179.074 177.300 0.088 0.000 1.151 467 P CA 0.829 63.900 63.100 -0.049 0.000 0.849 467 P CB 0.188 31.797 31.700 -0.152 0.000 0.787 468 L N -1.566 119.816 121.223 0.265 0.000 2.056 468 L HA -0.124 4.215 4.340 -0.001 0.000 0.207 468 L C 2.009 178.936 176.870 0.095 0.000 1.078 468 L CA 1.848 56.792 54.840 0.173 0.000 0.749 468 L CB -1.333 40.825 42.059 0.165 0.000 0.901 468 L HN -0.134 nan 8.230 nan 0.000 0.433 469 L N -0.876 120.442 121.223 0.159 0.000 2.109 469 L HA -0.144 4.195 4.340 -0.001 0.000 0.207 469 L C 2.544 179.528 176.870 0.190 0.000 1.086 469 L CA 1.426 56.360 54.840 0.156 0.000 0.760 469 L CB -1.084 41.135 42.059 0.267 0.000 0.910 469 L HN 0.374 nan 8.230 nan 0.000 0.437 470 Q N -0.550 119.354 119.800 0.173 0.000 2.077 470 Q HA -0.264 4.075 4.340 -0.001 0.000 0.206 470 Q C 2.132 178.185 176.000 0.089 0.000 0.989 470 Q CA 1.891 57.781 55.803 0.145 0.000 0.853 470 Q CB -0.190 28.605 28.738 0.095 0.000 0.907 470 Q HN 0.566 nan 8.270 nan 0.000 0.418 471 E N 0.445 120.669 120.200 0.039 0.000 2.033 471 E HA -0.221 4.128 4.350 -0.001 0.000 0.199 471 E C 2.025 178.586 176.600 -0.065 0.000 1.011 471 E CA 1.299 57.696 56.400 -0.006 0.000 0.815 471 E CB -0.199 29.492 29.700 -0.015 0.000 0.755 471 E HN 0.346 nan 8.360 nan 0.000 0.451 472 I N -0.010 120.476 120.570 -0.139 0.000 2.208 472 I HA -0.277 3.892 4.170 -0.001 0.000 0.245 472 I C 1.786 177.692 176.117 -0.351 0.000 1.097 472 I CA 1.197 62.315 61.300 -0.305 0.000 1.363 472 I CB -0.177 37.581 38.000 -0.403 0.000 1.051 472 I HN 0.155 nan 8.210 nan 0.000 0.413 473 Y N 0.599 120.890 120.300 -0.015 0.000 2.529 473 Y HA 0.099 4.649 4.550 -0.002 0.000 0.290 473 Y C 1.191 177.077 175.900 -0.023 0.000 1.177 473 Y CA -0.123 57.962 58.100 -0.024 0.000 1.305 473 Y CB -0.438 38.024 38.460 0.003 0.000 1.047 473 Y HN 0.010 nan 8.280 nan 0.000 0.522 474 K N 2.087 122.535 120.400 0.080 0.000 2.378 474 K HA -0.004 4.315 4.320 -0.001 0.000 0.288 474 K C -0.767 175.850 176.600 0.027 0.000 1.057 474 K CA 0.218 56.536 56.287 0.052 0.000 0.971 474 K CB -0.056 32.464 32.500 0.034 0.000 0.975 474 K HN 0.221 nan 8.250 nan 0.000 0.475 475 D N 3.569 124.000 120.400 0.051 0.000 3.241 475 D HA -0.198 4.442 4.640 -0.001 0.000 0.248 475 D C -0.463 175.889 176.300 0.087 0.000 1.093 475 D CA 0.995 55.034 54.000 0.066 0.000 0.940 475 D CB -0.650 40.192 40.800 0.069 0.000 0.980 475 D HN 0.588 nan 8.370 nan 0.000 0.421 476 M N 0.000 119.660 119.600 0.100 0.000 2.572 476 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 476 M CA 0.000 55.385 55.300 0.141 0.000 0.988 476 M CB 0.000 32.679 32.600 0.132 0.000 1.302 476 M HN 0.000 nan 8.290 nan 0.000 0.411