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 3fc6_1_A DATA FIRST_RESID 225 DATA SEQUENCE SANEDMPVER ILEAELAVXX XXXXXXXXXX XXXXXXXXDP VTNICQAADK DATA SEQUENCE QLFTLVEWAK RIPHFSELPL DDQVILLRAG WNELLIASFS HRSIAVKDGI DATA SEQUENCE LLATGLHVHR NSAHSAGVGA IFDRVLTELV SKMRDMQMDK TELGCLRAIV DATA SEQUENCE LFNPDSKGLS NPAEVEALRE KVYASLEAYC KHKYPEQPGR FAKLLLRLPA DATA SEQUENCE LRSIGLKCLE HLFFFKLXXX XXXDTFLMEM LEA 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 225 S HA 0.000 nan 4.470 nan 0.000 0.327 225 S C 0.000 174.593 174.600 -0.012 0.000 1.055 225 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 225 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 226 A N 1.967 124.780 122.820 -0.013 0.000 1.873 226 A HA 0.028 4.348 4.320 0.000 0.000 0.215 226 A C 1.722 179.305 177.584 -0.001 0.000 1.186 226 A CA 2.123 54.153 52.037 -0.012 0.000 0.616 226 A CB -1.144 17.848 19.000 -0.013 0.000 0.823 226 A HN 0.617 nan 8.150 nan 0.000 0.442 227 N N 0.026 118.727 118.700 0.002 0.000 2.244 227 N HA -0.132 4.608 4.740 0.000 0.000 0.183 227 N C 1.619 177.138 175.510 0.016 0.000 1.016 227 N CA 1.610 54.667 53.050 0.013 0.000 0.866 227 N CB -0.218 38.273 38.487 0.006 0.000 0.980 227 N HN 0.624 nan 8.380 nan 0.000 0.430 228 E N -0.503 119.702 120.200 0.009 0.000 2.150 228 E HA -0.141 4.209 4.350 0.000 0.000 0.193 228 E C 0.691 177.317 176.600 0.042 0.000 0.985 228 E CA 0.910 57.321 56.400 0.018 0.000 0.814 228 E CB -0.064 29.640 29.700 0.007 0.000 0.752 228 E HN 0.446 nan 8.360 nan 0.000 0.466 229 D N -0.486 119.930 120.400 0.027 0.000 2.277 229 D HA 0.019 4.659 4.640 0.000 0.000 0.208 229 D C 0.410 176.754 176.300 0.074 0.000 0.962 229 D CA 0.795 54.810 54.000 0.024 0.000 0.865 229 D CB 0.401 41.172 40.800 -0.048 0.000 0.939 229 D HN 0.023 nan 8.370 nan 0.000 0.510 230 M N 0.342 119.983 119.600 0.069 0.000 3.044 230 M HA 0.209 4.689 4.480 0.000 0.000 0.344 230 M C -2.801 173.534 176.300 0.058 0.000 1.524 230 M CA -1.460 53.893 55.300 0.089 0.000 0.682 230 M CB 1.949 34.582 32.600 0.054 0.000 2.220 230 M HN -0.354 nan 8.290 nan 0.000 0.421 231 P HA 0.041 nan 4.420 nan 0.000 0.266 231 P C 1.321 178.626 177.300 0.008 0.000 1.215 231 P CA -0.010 63.102 63.100 0.021 0.000 0.763 231 P CB 0.494 32.198 31.700 0.007 0.000 0.806 232 V N 1.431 121.347 119.914 0.003 0.000 3.078 232 V HA -0.192 3.929 4.120 0.000 0.000 0.265 232 V C 1.428 177.498 176.094 -0.039 0.000 1.122 232 V CA 1.502 63.779 62.300 -0.038 0.000 1.141 232 V CB -1.220 30.550 31.823 -0.089 0.000 0.735 232 V HN 0.260 nan 8.190 nan 0.000 0.498 233 E N 0.898 121.092 120.200 -0.011 0.000 2.046 233 E HA -0.048 4.302 4.350 0.000 0.000 0.190 233 E C 2.423 179.014 176.600 -0.015 0.000 0.982 233 E CA 1.272 57.669 56.400 -0.005 0.000 0.800 233 E CB -0.328 29.374 29.700 0.004 0.000 0.756 233 E HN 0.565 nan 8.360 nan 0.000 0.449 234 R N 0.293 120.779 120.500 -0.023 0.000 2.081 234 R HA -0.060 4.281 4.340 0.000 0.000 0.235 234 R C 2.397 178.665 176.300 -0.054 0.000 1.131 234 R CA 1.258 57.334 56.100 -0.041 0.000 0.960 234 R CB -0.462 29.806 30.300 -0.053 0.000 0.856 234 R HN 0.210 nan 8.270 nan 0.000 0.436 235 I N 0.950 121.491 120.570 -0.047 0.000 2.208 235 I HA -0.302 3.868 4.170 0.000 0.000 0.245 235 I C 2.510 178.628 176.117 0.002 0.000 1.097 235 I CA 0.912 62.187 61.300 -0.042 0.000 1.363 235 I CB -0.296 37.696 38.000 -0.013 0.000 1.051 235 I HN 0.232 nan 8.210 nan 0.000 0.413 236 L N 1.100 122.317 121.223 -0.010 0.000 1.994 236 L HA -0.258 4.082 4.340 0.000 0.000 0.208 236 L C 2.483 179.370 176.870 0.028 0.000 1.071 236 L CA 2.161 57.005 54.840 0.007 0.000 0.745 236 L CB -0.917 41.139 42.059 -0.006 0.000 0.892 236 L HN 0.395 nan 8.230 nan 0.000 0.431 237 E N -0.314 119.892 120.200 0.010 0.000 2.097 237 E HA -0.256 4.094 4.350 0.000 0.000 0.196 237 E C 2.046 178.662 176.600 0.025 0.000 1.000 237 E CA 1.480 57.887 56.400 0.013 0.000 0.804 237 E CB 0.012 29.709 29.700 -0.006 0.000 0.740 237 E HN 0.583 nan 8.360 nan 0.000 0.454 238 A N 1.425 124.244 122.820 -0.002 0.000 1.883 238 A HA -0.230 4.090 4.320 0.000 0.000 0.217 238 A C 2.034 179.773 177.584 0.259 0.000 1.186 238 A CA 1.735 53.771 52.037 -0.003 0.000 0.624 238 A CB -0.510 18.308 19.000 -0.304 0.000 0.822 238 A HN 0.286 nan 8.150 nan 0.000 0.444 239 E N -0.071 120.289 120.200 0.267 0.000 2.106 239 E HA -0.110 4.240 4.350 0.000 0.000 0.192 239 E C 2.043 178.719 176.600 0.127 0.000 0.984 239 E CA 0.916 57.455 56.400 0.232 0.000 0.806 239 E CB -0.359 29.416 29.700 0.125 0.000 0.750 239 E HN 0.685 nan 8.360 nan 0.000 0.458 240 L N 0.330 121.609 121.223 0.093 0.000 2.217 240 L HA -0.032 4.308 4.340 0.000 0.000 0.211 240 L C 2.457 179.368 176.870 0.068 0.000 1.107 240 L CA 0.649 55.530 54.840 0.067 0.000 0.783 240 L CB -0.462 41.627 42.059 0.051 0.000 0.919 240 L HN 0.036 nan 8.230 nan 0.000 0.442 241 A N 0.049 122.917 122.820 0.081 0.000 2.019 241 A HA -0.019 4.301 4.320 0.000 0.000 0.219 241 A C 1.165 178.800 177.584 0.084 0.000 1.164 241 A CA 1.454 53.535 52.037 0.073 0.000 0.644 241 A CB -0.512 18.529 19.000 0.069 0.000 0.805 241 A HN 0.267 nan 8.150 nan 0.000 0.449 264 P HA -0.064 nan 4.420 nan 0.000 0.218 264 P C 1.567 178.836 177.300 -0.052 0.000 1.149 264 P CA 0.507 63.575 63.100 -0.053 0.000 0.817 264 P CB 0.543 32.188 31.700 -0.093 0.000 0.785 265 V N -0.402 119.482 119.914 -0.050 0.000 2.343 265 V HA -0.243 3.877 4.120 0.000 0.000 0.247 265 V C 2.297 178.375 176.094 -0.027 0.000 1.051 265 V CA 2.475 64.751 62.300 -0.040 0.000 1.036 265 V CB -1.752 30.043 31.823 -0.046 0.000 0.654 265 V HN 0.199 nan 8.190 nan 0.000 0.451 266 T N 0.276 114.816 114.554 -0.023 0.000 2.746 266 T HA -0.168 4.182 4.350 0.000 0.000 0.267 266 T C 1.843 176.535 174.700 -0.013 0.000 1.039 266 T CA 1.583 63.674 62.100 -0.014 0.000 1.142 266 T CB -0.389 68.473 68.868 -0.011 0.000 0.866 266 T HN 0.452 nan 8.240 nan 0.000 0.444 267 N N 1.287 119.976 118.700 -0.019 0.000 2.036 267 N HA -0.043 4.697 4.740 0.000 0.000 0.195 267 N C 1.875 177.367 175.510 -0.031 0.000 1.037 267 N CA 1.127 54.164 53.050 -0.021 0.000 0.855 267 N CB -0.582 37.891 38.487 -0.024 0.000 1.033 267 N HN 0.375 nan 8.380 nan 0.000 0.423 268 I N 0.605 121.149 120.570 -0.043 0.000 2.163 268 I HA -0.301 3.869 4.170 0.000 0.000 0.243 268 I C 2.196 178.301 176.117 -0.021 0.000 1.085 268 I CA 0.919 62.180 61.300 -0.065 0.000 1.347 268 I CB -0.236 37.725 38.000 -0.065 0.000 1.044 268 I HN 0.153 nan 8.210 nan 0.000 0.408 269 C N 0.100 119.402 119.300 0.002 0.000 2.425 269 C HA -0.159 4.301 4.460 0.000 0.000 0.277 269 C C 2.783 177.788 174.990 0.026 0.000 1.280 269 C CA 0.726 59.761 59.018 0.028 0.000 1.744 269 C CB -1.152 26.602 27.740 0.024 0.000 1.989 269 C HN 0.526 nan 8.230 nan 0.000 0.491 270 Q N 0.622 120.430 119.800 0.013 0.000 2.167 270 Q HA -0.090 4.250 4.340 0.000 0.000 0.202 270 Q C 2.533 178.550 176.000 0.028 0.000 0.970 270 Q CA 1.548 57.363 55.803 0.020 0.000 0.855 270 Q CB -0.293 28.452 28.738 0.011 0.000 0.911 270 Q HN 0.758 nan 8.270 nan 0.000 0.438 271 A N 1.351 124.177 122.820 0.010 0.000 1.877 271 A HA -0.131 4.189 4.320 0.000 0.000 0.216 271 A C 2.329 179.946 177.584 0.054 0.000 1.186 271 A CA 1.608 53.652 52.037 0.012 0.000 0.620 271 A CB -0.799 18.175 19.000 -0.043 0.000 0.822 271 A HN 0.387 nan 8.150 nan 0.000 0.443 272 A N 0.128 122.990 122.820 0.070 0.000 1.865 272 A HA -0.242 4.078 4.320 0.000 0.000 0.217 272 A C 1.827 179.461 177.584 0.084 0.000 1.191 272 A CA 2.324 54.438 52.037 0.127 0.000 0.623 272 A CB -0.941 18.174 19.000 0.192 0.000 0.826 272 A HN 0.563 nan 8.150 nan 0.000 0.444 273 D N -0.464 119.968 120.400 0.054 0.000 2.157 273 D HA -0.261 4.379 4.640 0.000 0.000 0.191 273 D C 1.936 178.348 176.300 0.187 0.000 1.004 273 D CA 2.127 56.159 54.000 0.053 0.000 0.854 273 D CB -0.173 40.663 40.800 0.060 0.000 0.936 273 D HN 0.535 nan 8.370 nan 0.000 0.446 274 K N -0.732 119.775 120.400 0.179 0.000 2.032 274 K HA -0.174 4.146 4.320 0.000 0.000 0.209 274 K C 1.987 178.763 176.600 0.292 0.000 1.048 274 K CA 1.257 57.672 56.287 0.214 0.000 0.927 274 K CB 0.046 32.599 32.500 0.089 0.000 0.712 274 K HN 0.149 nan 8.250 nan 0.000 0.441 275 Q N 0.495 120.410 119.800 0.192 0.000 2.432 275 Q HA 0.007 4.347 4.340 0.000 0.000 0.205 275 Q C 2.060 178.153 176.000 0.154 0.000 0.945 275 Q CA 0.445 56.347 55.803 0.166 0.000 0.924 275 Q CB 0.117 28.924 28.738 0.116 0.000 1.016 275 Q HN 0.418 nan 8.270 nan 0.000 0.503 276 L N -0.455 120.819 121.223 0.085 0.000 2.081 276 L HA -0.192 4.148 4.340 0.000 0.000 0.212 276 L C 1.933 178.734 176.870 -0.116 0.000 1.080 276 L CA 1.288 56.062 54.840 -0.112 0.000 0.754 276 L CB -0.580 41.261 42.059 -0.364 0.000 0.893 276 L HN 0.162 nan 8.230 nan 0.000 0.433 277 F N -0.029 119.916 119.950 -0.008 0.000 2.216 277 F HA -0.203 4.324 4.527 0.000 0.000 0.300 277 F C 2.867 178.683 175.800 0.026 0.000 1.085 277 F CA 1.512 59.515 58.000 0.005 0.000 1.326 277 F CB -1.040 37.962 39.000 0.003 0.000 1.027 277 F HN 0.193 nan 8.300 nan 0.000 0.497 278 T N -1.415 113.273 114.554 0.224 0.000 2.915 278 T HA -0.119 4.231 4.350 0.000 0.000 0.269 278 T C 1.984 176.773 174.700 0.148 0.000 1.071 278 T CA 0.763 62.958 62.100 0.158 0.000 1.132 278 T CB -0.666 68.272 68.868 0.117 0.000 0.878 278 T HN 0.281 nan 8.240 nan 0.000 0.479 279 L N 0.475 121.766 121.223 0.114 0.000 2.012 279 L HA -0.056 4.284 4.340 0.000 0.000 0.210 279 L C 2.889 179.854 176.870 0.158 0.000 1.073 279 L CA 1.548 56.464 54.840 0.127 0.000 0.748 279 L CB -0.716 41.393 42.059 0.083 0.000 0.891 279 L HN 0.286 nan 8.230 nan 0.000 0.431 280 V N -0.658 119.324 119.914 0.112 0.000 2.548 280 V HA -0.181 3.939 4.120 0.000 0.000 0.249 280 V C 2.487 178.634 176.094 0.088 0.000 1.055 280 V CA 1.392 63.752 62.300 0.100 0.000 1.065 280 V CB -0.170 31.715 31.823 0.103 0.000 0.681 280 V HN 0.398 nan 8.190 nan 0.000 0.462 281 E N -0.557 119.711 120.200 0.113 0.000 2.051 281 E HA -0.272 4.078 4.350 0.000 0.000 0.192 281 E C 1.719 178.375 176.600 0.092 0.000 0.991 281 E CA 2.044 58.503 56.400 0.099 0.000 0.799 281 E CB -0.491 29.278 29.700 0.114 0.000 0.748 281 E HN 0.887 nan 8.360 nan 0.000 0.449 282 W N 1.582 122.846 121.300 -0.060 0.000 2.354 282 W HA -0.181 4.479 4.660 0.000 0.000 0.315 282 W C 2.423 178.832 176.519 -0.184 0.000 1.206 282 W CA 2.610 59.894 57.345 -0.102 0.000 1.290 282 W CB -0.568 28.829 29.460 -0.104 0.000 1.152 282 W HN 0.053 nan 8.180 nan 0.000 0.489 283 A N 0.780 123.420 122.820 -0.299 0.000 1.908 283 A HA -0.255 4.065 4.320 0.000 0.000 0.218 283 A C 1.975 179.148 177.584 -0.685 0.000 1.181 283 A CA 2.158 53.613 52.037 -0.969 0.000 0.627 283 A CB -0.872 17.442 19.000 -1.145 0.000 0.818 283 A HN 0.414 nan 8.150 nan 0.000 0.445 284 K N -0.731 119.541 120.400 -0.213 0.000 2.211 284 K HA -0.113 4.207 4.320 0.000 0.000 0.204 284 K C 1.813 178.362 176.600 -0.084 0.000 1.047 284 K CA 1.319 57.619 56.287 0.021 0.000 0.935 284 K CB -0.139 32.398 32.500 0.062 0.000 0.728 284 K HN 0.419 nan 8.250 nan 0.000 0.452 285 R N 0.361 120.728 120.500 -0.222 0.000 2.310 285 R HA 0.116 4.456 4.340 0.000 0.000 0.202 285 R C 0.114 176.232 176.300 -0.304 0.000 0.933 285 R CA 0.074 56.042 56.100 -0.220 0.000 1.054 285 R CB 0.274 30.462 30.300 -0.188 0.000 0.985 285 R HN 0.012 nan 8.270 nan 0.000 0.489 286 I N 2.883 123.196 120.570 -0.429 0.000 2.337 286 I HA 0.185 4.355 4.170 0.000 0.000 0.291 286 I C -2.172 173.916 176.117 -0.049 0.000 1.046 286 I CA -3.409 57.678 61.300 -0.354 0.000 1.324 286 I CB 0.748 38.352 38.000 -0.660 0.000 1.409 286 I HN -0.317 nan 8.210 nan 0.000 0.494 287 P HA -0.083 nan 4.420 nan 0.000 0.257 287 P C 0.279 177.655 177.300 0.127 0.000 1.153 287 P CA 0.995 64.062 63.100 -0.054 0.000 0.762 287 P CB 0.006 31.731 31.700 0.041 0.000 0.743 288 H N -0.273 118.855 119.070 0.096 0.000 4.089 288 H HA -0.228 4.328 4.556 0.000 0.000 0.142 288 H C 1.145 176.573 175.328 0.167 0.000 0.778 288 H CA 1.199 57.295 56.048 0.080 0.000 1.258 288 H CB -2.067 27.694 29.762 -0.001 0.000 0.810 288 H HN 0.444 nan 8.280 nan 0.000 0.487 289 F N 2.440 122.529 119.950 0.231 0.000 2.126 289 F HA -0.162 4.365 4.527 0.000 0.000 0.299 289 F C 2.275 178.129 175.800 0.089 0.000 1.096 289 F CA 2.150 60.272 58.000 0.204 0.000 1.255 289 F CB -0.118 38.889 39.000 0.013 0.000 0.997 289 F HN 0.056 nan 8.300 nan 0.000 0.479 290 S N -0.289 115.465 115.700 0.090 0.000 2.555 290 S HA -0.108 4.362 4.470 0.000 0.000 0.230 290 S C 1.464 176.026 174.600 -0.063 0.000 0.978 290 S CA 0.916 59.105 58.200 -0.019 0.000 0.934 290 S CB -0.424 62.803 63.200 0.044 0.000 0.766 290 S HN 0.543 nan 8.310 nan 0.000 0.533 291 E N 0.404 120.583 120.200 -0.035 0.000 2.474 291 E HA 0.169 4.519 4.350 0.000 0.000 0.194 291 E C -0.065 176.499 176.600 -0.059 0.000 1.041 291 E CA -0.055 56.331 56.400 -0.022 0.000 0.874 291 E CB 0.152 29.876 29.700 0.040 0.000 0.914 291 E HN 0.421 nan 8.360 nan 0.000 0.498 292 L N 2.151 123.300 121.223 -0.123 0.000 2.436 292 L HA 0.199 4.539 4.340 0.000 0.000 0.265 292 L C -2.106 174.681 176.870 -0.138 0.000 1.168 292 L CA -2.183 52.575 54.840 -0.136 0.000 0.815 292 L CB -0.000 41.941 42.059 -0.196 0.000 1.109 292 L HN -0.224 nan 8.230 nan 0.000 0.462 293 P HA -0.022 nan 4.420 nan 0.000 0.265 293 P C 0.756 178.001 177.300 -0.092 0.000 1.187 293 P CA 0.073 63.129 63.100 -0.073 0.000 0.766 293 P CB 0.486 32.158 31.700 -0.047 0.000 0.820 294 L N 1.419 122.601 121.223 -0.069 0.000 2.081 294 L HA -0.228 4.112 4.340 0.000 0.000 0.212 294 L C 1.612 178.458 176.870 -0.041 0.000 1.080 294 L CA 1.648 56.452 54.840 -0.060 0.000 0.754 294 L CB -0.631 41.410 42.059 -0.030 0.000 0.893 294 L HN 0.396 nan 8.230 nan 0.000 0.433 295 D N -0.172 120.211 120.400 -0.028 0.000 2.144 295 D HA -0.160 4.480 4.640 0.000 0.000 0.200 295 D C 1.782 178.079 176.300 -0.005 0.000 0.978 295 D CA 1.104 55.098 54.000 -0.009 0.000 0.833 295 D CB -0.167 40.630 40.800 -0.005 0.000 0.961 295 D HN 0.311 nan 8.370 nan 0.000 0.470 296 D N 0.541 120.924 120.400 -0.027 0.000 2.117 296 D HA -0.093 4.547 4.640 0.000 0.000 0.198 296 D C 2.151 178.438 176.300 -0.022 0.000 0.982 296 D CA 0.664 54.653 54.000 -0.018 0.000 0.828 296 D CB -0.238 40.542 40.800 -0.034 0.000 0.967 296 D HN 0.312 nan 8.370 nan 0.000 0.464 297 Q N 0.260 119.988 119.800 -0.121 0.000 2.061 297 Q HA -0.117 4.223 4.340 0.000 0.000 0.204 297 Q C 2.354 178.435 176.000 0.135 0.000 0.984 297 Q CA 1.046 56.760 55.803 -0.150 0.000 0.846 297 Q CB -0.144 28.385 28.738 -0.348 0.000 0.902 297 Q HN 0.152 nan 8.270 nan 0.000 0.421 298 V N 1.096 121.058 119.914 0.080 0.000 2.332 298 V HA -0.274 3.846 4.120 0.000 0.000 0.248 298 V C 2.149 178.309 176.094 0.110 0.000 1.055 298 V CA 1.658 64.017 62.300 0.098 0.000 1.038 298 V CB -0.490 31.365 31.823 0.054 0.000 0.651 298 V HN 0.354 nan 8.190 nan 0.000 0.450 299 I N -0.508 120.118 120.570 0.092 0.000 2.179 299 I HA -0.257 3.913 4.170 0.000 0.000 0.242 299 I C 2.296 178.491 176.117 0.130 0.000 1.088 299 I CA 1.592 62.950 61.300 0.096 0.000 1.357 299 I CB -0.292 37.750 38.000 0.071 0.000 1.051 299 I HN 0.265 nan 8.210 nan 0.000 0.409 300 L N -0.002 121.321 121.223 0.166 0.000 2.046 300 L HA -0.223 4.117 4.340 0.000 0.000 0.208 300 L C 2.508 179.495 176.870 0.194 0.000 1.077 300 L CA 1.294 56.253 54.840 0.198 0.000 0.747 300 L CB -0.575 41.660 42.059 0.294 0.000 0.896 300 L HN 0.267 nan 8.230 nan 0.000 0.432 301 L N -0.482 120.877 121.223 0.226 0.000 2.093 301 L HA -0.181 4.159 4.340 0.000 0.000 0.208 301 L C 2.859 179.860 176.870 0.218 0.000 1.085 301 L CA 1.081 56.041 54.840 0.200 0.000 0.755 301 L CB -0.391 41.785 42.059 0.195 0.000 0.904 301 L HN 0.254 nan 8.230 nan 0.000 0.435 302 R N 0.043 120.658 120.500 0.191 0.000 2.115 302 R HA -0.128 4.212 4.340 0.000 0.000 0.230 302 R C 2.192 178.658 176.300 0.278 0.000 1.111 302 R CA 1.246 57.479 56.100 0.222 0.000 0.976 302 R CB -0.070 30.314 30.300 0.139 0.000 0.870 302 R HN 0.330 nan 8.270 nan 0.000 0.445 303 A N -0.586 122.340 122.820 0.177 0.000 1.975 303 A HA 0.078 4.398 4.320 0.000 0.000 0.215 303 A C 1.940 179.551 177.584 0.045 0.000 1.170 303 A CA 1.208 53.311 52.037 0.109 0.000 0.656 303 A CB -0.189 18.861 19.000 0.084 0.000 0.821 303 A HN 0.491 nan 8.150 nan 0.000 0.449 304 G N -1.234 107.607 108.800 0.068 0.000 3.159 304 G HA2 0.078 4.038 3.960 0.000 0.000 0.232 304 G HA3 0.078 4.038 3.960 0.000 0.000 0.232 304 G C 1.227 176.090 174.900 -0.063 0.000 1.116 304 G CA 0.445 45.533 45.100 -0.019 0.000 0.767 304 G HN 0.736 nan 8.290 nan 0.000 0.547 305 W N 2.986 124.268 121.300 -0.030 0.000 2.335 305 W HA -0.232 4.428 4.660 0.000 0.000 0.311 305 W C 1.605 178.088 176.519 -0.059 0.000 1.213 305 W CA 1.258 58.574 57.345 -0.048 0.000 1.274 305 W CB -0.919 28.522 29.460 -0.032 0.000 1.148 305 W HN 0.288 nan 8.180 nan 0.000 0.498 306 N N 1.461 119.412 118.700 -1.247 0.000 2.106 306 N HA -0.238 4.502 4.740 0.000 0.000 0.188 306 N C 1.489 176.700 175.510 -0.499 0.000 1.029 306 N CA 1.910 54.257 53.050 -1.172 0.000 0.848 306 N CB -1.194 36.425 38.487 -1.447 0.000 1.007 306 N HN 0.389 nan 8.380 nan 0.000 0.423 307 E N 0.753 120.711 120.200 -0.403 0.000 2.153 307 E HA -0.026 4.324 4.350 0.000 0.000 0.194 307 E C 2.217 178.664 176.600 -0.255 0.000 0.988 307 E CA 0.626 56.860 56.400 -0.276 0.000 0.811 307 E CB -0.088 29.486 29.700 -0.211 0.000 0.746 307 E HN 0.346 nan 8.360 nan 0.000 0.466 308 L N 0.355 121.435 121.223 -0.239 0.000 2.056 308 L HA -0.177 4.163 4.340 0.000 0.000 0.207 308 L C 2.340 179.053 176.870 -0.262 0.000 1.078 308 L CA 0.892 55.566 54.840 -0.276 0.000 0.749 308 L CB -0.253 41.644 42.059 -0.270 0.000 0.901 308 L HN 0.187 nan 8.230 nan 0.000 0.433 309 L N -0.749 120.387 121.223 -0.145 0.000 2.131 309 L HA -0.149 4.191 4.340 0.000 0.000 0.206 309 L C 2.464 179.259 176.870 -0.124 0.000 1.087 309 L CA 0.974 55.791 54.840 -0.038 0.000 0.767 309 L CB -0.279 41.876 42.059 0.160 0.000 0.917 309 L HN 0.200 nan 8.230 nan 0.000 0.441 310 I N 0.232 120.646 120.570 -0.259 0.000 2.163 310 I HA -0.309 3.862 4.170 0.000 0.000 0.243 310 I C 2.850 178.505 176.117 -0.771 0.000 1.085 310 I CA 1.284 62.197 61.300 -0.645 0.000 1.347 310 I CB -0.454 37.310 38.000 -0.393 0.000 1.044 310 I HN 0.206 nan 8.210 nan 0.000 0.408 311 A N 0.071 122.627 122.820 -0.440 0.000 1.883 311 A HA -0.230 4.090 4.320 0.000 0.000 0.217 311 A C 2.493 179.891 177.584 -0.309 0.000 1.186 311 A CA 2.358 54.189 52.037 -0.343 0.000 0.624 311 A CB -0.825 18.019 19.000 -0.260 0.000 0.822 311 A HN 0.390 nan 8.150 nan 0.000 0.444 312 S N -0.406 115.124 115.700 -0.283 0.000 2.353 312 S HA -0.162 4.308 4.470 0.000 0.000 0.222 312 S C 1.662 176.225 174.600 -0.061 0.000 1.035 312 S CA 1.819 59.920 58.200 -0.165 0.000 1.025 312 S CB -0.605 62.507 63.200 -0.147 0.000 0.902 312 S HN 0.875 nan 8.310 nan 0.000 0.440 313 F N 1.749 121.669 119.950 -0.050 0.000 2.407 313 F HA 0.211 4.738 4.527 0.000 0.000 0.299 313 F C 2.036 177.809 175.800 -0.045 0.000 1.097 313 F CA 0.487 58.463 58.000 -0.039 0.000 1.422 313 F CB -1.067 37.911 39.000 -0.037 0.000 1.067 313 F HN -0.004 nan 8.300 nan 0.000 0.539 314 S N 0.062 115.530 115.700 -0.387 0.000 2.348 314 S HA -0.231 4.239 4.470 0.000 0.000 0.221 314 S C 2.053 176.621 174.600 -0.054 0.000 1.033 314 S CA 1.379 59.447 58.200 -0.220 0.000 1.010 314 S CB -0.890 62.103 63.200 -0.345 0.000 0.891 314 S HN 0.647 nan 8.310 nan 0.000 0.442 315 H N 1.365 120.362 119.070 -0.122 0.000 2.421 315 H HA 0.063 4.619 4.556 0.000 0.000 0.298 315 H C 2.377 177.692 175.328 -0.021 0.000 1.087 315 H CA 1.211 57.219 56.048 -0.066 0.000 1.330 315 H CB -0.060 29.659 29.762 -0.071 0.000 1.388 315 H HN 0.230 nan 8.280 nan 0.000 0.526 316 R N 0.139 120.679 120.500 0.067 0.000 2.148 316 R HA -0.037 4.303 4.340 0.000 0.000 0.227 316 R C 1.458 177.757 176.300 -0.002 0.000 1.103 316 R CA 1.177 57.304 56.100 0.045 0.000 0.983 316 R CB 0.182 30.534 30.300 0.087 0.000 0.874 316 R HN 0.117 nan 8.270 nan 0.000 0.451 317 S N 0.363 116.067 115.700 0.007 0.000 2.605 317 S HA 0.139 4.609 4.470 0.000 0.000 0.217 317 S C 1.397 175.983 174.600 -0.023 0.000 0.958 317 S CA -0.208 57.999 58.200 0.012 0.000 0.919 317 S CB 0.135 63.371 63.200 0.061 0.000 0.780 317 S HN 0.282 nan 8.310 nan 0.000 0.507 318 I N 1.617 122.135 120.570 -0.088 0.000 2.399 318 I HA -0.266 3.904 4.170 0.000 0.000 0.254 318 I C 2.421 178.511 176.117 -0.047 0.000 1.146 318 I CA 1.153 62.392 61.300 -0.102 0.000 1.412 318 I CB -0.175 37.704 38.000 -0.202 0.000 1.076 318 I HN 0.355 nan 8.210 nan 0.000 0.432 319 A N -0.083 122.725 122.820 -0.020 0.000 2.081 319 A HA 0.123 4.443 4.320 0.000 0.000 0.214 319 A C 1.136 178.751 177.584 0.051 0.000 1.158 319 A CA 0.094 52.140 52.037 0.015 0.000 0.724 319 A CB -0.219 18.796 19.000 0.026 0.000 0.826 319 A HN 0.116 nan 8.150 nan 0.000 0.463 320 V N 0.778 120.734 119.914 0.070 0.000 2.811 320 V HA 0.089 4.209 4.120 0.000 0.000 0.302 320 V C 1.479 177.628 176.094 0.091 0.000 1.063 320 V CA 0.258 62.631 62.300 0.122 0.000 1.088 320 V CB 1.229 33.148 31.823 0.161 0.000 0.982 320 V HN 0.555 nan 8.190 nan 0.000 0.485 321 K N 2.122 122.589 120.400 0.112 0.000 1.968 321 K HA -0.045 4.275 4.320 0.000 0.000 0.215 321 K C 0.774 177.414 176.600 0.067 0.000 1.040 321 K CA 1.752 58.093 56.287 0.090 0.000 0.959 321 K CB -0.032 32.538 32.500 0.115 0.000 0.740 321 K HN 0.731 nan 8.250 nan 0.000 0.443 322 D N -0.025 120.411 120.400 0.061 0.000 2.957 322 D HA 0.342 4.982 4.640 0.000 0.000 0.352 322 D C -0.438 175.798 176.300 -0.106 0.000 1.352 322 D CA 0.175 54.125 54.000 -0.083 0.000 0.831 322 D CB 0.815 41.469 40.800 -0.243 0.000 1.147 322 D HN 0.424 nan 8.370 nan 0.000 0.467 323 G N -0.024 108.833 108.800 0.095 0.000 2.428 323 G HA2 0.484 4.444 3.960 0.000 0.000 0.305 323 G HA3 0.484 4.444 3.960 0.000 0.000 0.305 323 G C -1.371 173.642 174.900 0.187 0.000 1.260 323 G CA -0.708 44.558 45.100 0.277 0.000 0.853 323 G HN 0.128 nan 8.290 nan 0.000 0.480 324 I N -2.128 118.575 120.570 0.221 0.000 2.892 324 I HA 0.870 5.040 4.170 0.000 0.000 0.306 324 I C -1.334 174.745 176.117 -0.062 0.000 1.078 324 I CA -1.366 59.978 61.300 0.074 0.000 1.032 324 I CB 2.342 40.358 38.000 0.026 0.000 1.229 324 I HN 0.559 nan 8.210 nan 0.000 0.435 325 L N 5.321 126.463 121.223 -0.135 0.000 2.295 325 L HA 0.553 4.893 4.340 0.000 0.000 0.281 325 L C -0.719 176.048 176.870 -0.171 0.000 1.018 325 L CA -0.363 54.292 54.840 -0.309 0.000 0.841 325 L CB 0.760 42.633 42.059 -0.310 0.000 1.218 325 L HN 0.619 nan 8.230 nan 0.000 0.424 326 L N 3.981 125.093 121.223 -0.185 0.000 2.476 326 L HA 0.298 4.638 4.340 0.000 0.000 0.264 326 L C 1.722 178.553 176.870 -0.065 0.000 1.224 326 L CA 0.050 54.807 54.840 -0.137 0.000 0.821 326 L CB 0.336 42.320 42.059 -0.125 0.000 1.101 326 L HN 0.802 nan 8.230 nan 0.000 0.488 327 A N 0.169 122.973 122.820 -0.025 0.000 2.216 327 A HA -0.084 4.236 4.320 0.000 0.000 0.214 327 A C 1.543 179.127 177.584 -0.001 0.000 1.160 327 A CA 1.451 53.492 52.037 0.006 0.000 0.725 327 A CB -0.871 18.149 19.000 0.034 0.000 0.784 327 A HN 0.879 nan 8.150 nan 0.000 0.472 328 T N -5.246 109.300 114.554 -0.015 0.000 3.176 328 T HA 0.445 4.795 4.350 0.000 0.000 0.263 328 T C 1.315 176.012 174.700 -0.005 0.000 1.021 328 T CA 0.866 62.962 62.100 -0.007 0.000 0.905 328 T CB 0.152 69.016 68.868 -0.006 0.000 1.057 328 T HN 1.481 nan 8.240 nan 0.000 0.558 329 G N 1.555 110.345 108.800 -0.017 0.000 2.212 329 G HA2 -0.253 3.707 3.960 0.000 0.000 0.266 329 G HA3 -0.253 3.707 3.960 0.000 0.000 0.266 329 G C 0.070 174.981 174.900 0.018 0.000 0.978 329 G CA 0.319 45.418 45.100 -0.001 0.000 0.632 329 G HN 0.634 nan 8.290 nan 0.000 0.537 330 L N 0.230 121.455 121.223 0.003 0.000 2.453 330 L HA 0.566 4.906 4.340 0.000 0.000 0.261 330 L C 0.697 177.562 176.870 -0.009 0.000 1.179 330 L CA -0.653 54.219 54.840 0.053 0.000 0.813 330 L CB 0.525 42.601 42.059 0.029 0.000 1.110 330 L HN 0.165 nan 8.230 nan 0.000 0.466 331 H N -0.017 119.067 119.070 0.023 0.000 2.492 331 H HA 0.511 5.067 4.556 0.000 0.000 0.345 331 H C -0.787 174.572 175.328 0.051 0.000 1.136 331 H CA -0.445 55.631 56.048 0.047 0.000 1.202 331 H CB 2.045 31.846 29.762 0.065 0.000 1.524 331 H HN 0.152 nan 8.280 nan 0.000 0.506 332 V N 3.849 123.864 119.914 0.168 0.000 2.409 332 V HA 0.131 4.251 4.120 0.000 0.000 0.291 332 V C -0.188 176.024 176.094 0.196 0.000 1.020 332 V CA -0.661 61.711 62.300 0.119 0.000 0.848 332 V CB 1.161 33.011 31.823 0.046 0.000 0.990 332 V HN 0.771 nan 8.190 nan 0.000 0.430 333 H N 4.524 123.604 119.070 0.016 0.000 2.483 333 H HA 0.419 4.975 4.556 0.000 0.000 0.338 333 H C 1.126 176.392 175.328 -0.104 0.000 1.152 333 H CA -0.489 55.592 56.048 0.054 0.000 1.264 333 H CB 1.602 31.390 29.762 0.043 0.000 1.510 333 H HN 0.594 nan 8.280 nan 0.000 0.530 334 R N 1.458 121.755 120.500 -0.337 0.000 2.133 334 R HA -0.238 4.102 4.340 0.000 0.000 0.245 334 R C 1.728 178.085 176.300 0.094 0.000 1.137 334 R CA 2.184 58.248 56.100 -0.061 0.000 0.947 334 R CB -0.163 30.140 30.300 0.005 0.000 0.865 334 R HN 0.638 nan 8.270 nan 0.000 0.437 335 N N 0.409 119.287 118.700 0.297 0.000 2.018 335 N HA -0.159 4.581 4.740 0.000 0.000 0.196 335 N C 1.857 177.421 175.510 0.090 0.000 1.043 335 N CA 1.866 55.039 53.050 0.206 0.000 0.856 335 N CB -0.764 37.840 38.487 0.195 0.000 1.042 335 N HN 0.084 nan 8.380 nan 0.000 0.423 336 S N 0.851 116.576 115.700 0.042 0.000 2.380 336 S HA -0.178 4.292 4.470 0.000 0.000 0.229 336 S C 2.062 176.588 174.600 -0.123 0.000 1.043 336 S CA 1.374 59.549 58.200 -0.041 0.000 1.038 336 S CB -0.513 62.656 63.200 -0.052 0.000 0.872 336 S HN 0.570 nan 8.310 nan 0.000 0.456 337 A N 1.720 124.369 122.820 -0.285 0.000 1.858 337 A HA -0.172 4.148 4.320 0.000 0.000 0.216 337 A C 1.911 179.379 177.584 -0.194 0.000 1.190 337 A CA 1.444 53.230 52.037 -0.419 0.000 0.617 337 A CB -1.000 17.387 19.000 -1.021 0.000 0.827 337 A HN 0.598 nan 8.150 nan 0.000 0.443 338 H N -0.028 118.977 119.070 -0.109 0.000 2.387 338 H HA -0.059 4.497 4.556 0.000 0.000 0.299 338 H C 2.287 177.606 175.328 -0.015 0.000 1.090 338 H CA 1.603 57.636 56.048 -0.024 0.000 1.332 338 H CB -0.043 29.719 29.762 0.001 0.000 1.386 338 H HN 0.498 nan 8.280 nan 0.000 0.516 339 S N 0.234 115.986 115.700 0.086 0.000 2.481 339 S HA 0.017 4.487 4.470 0.000 0.000 0.231 339 S C 2.067 176.676 174.600 0.016 0.000 0.996 339 S CA 0.591 58.818 58.200 0.045 0.000 0.942 339 S CB 0.150 63.366 63.200 0.026 0.000 0.768 339 S HN 0.455 nan 8.310 nan 0.000 0.520 340 A N 0.208 123.023 122.820 -0.008 0.000 2.348 340 A HA 0.594 4.914 4.320 0.000 0.000 0.224 340 A C 1.592 179.175 177.584 -0.001 0.000 1.227 340 A CA 0.563 52.589 52.037 -0.017 0.000 0.885 340 A CB -0.278 18.695 19.000 -0.047 0.000 0.933 340 A HN 0.745 nan 8.150 nan 0.000 0.506 341 G N -1.272 107.539 108.800 0.017 0.000 2.179 341 G HA2 -0.188 3.772 3.960 0.000 0.000 0.220 341 G HA3 -0.188 3.772 3.960 0.000 0.000 0.220 341 G C 0.637 175.597 174.900 0.098 0.000 0.990 341 G CA 0.522 45.659 45.100 0.061 0.000 0.646 341 G HN 1.570 nan 8.290 nan 0.000 0.517 342 V N -1.033 118.899 119.914 0.031 0.000 2.894 342 V HA 0.745 4.865 4.120 0.000 0.000 0.373 342 V C 1.657 177.726 176.094 -0.042 0.000 1.286 342 V CA 0.934 63.286 62.300 0.088 0.000 1.331 342 V CB -0.069 31.793 31.823 0.065 0.000 1.415 342 V HN 0.725 nan 8.190 nan 0.000 0.585 343 G N 1.123 109.781 108.800 -0.236 0.000 2.404 343 G HA2 -0.067 3.893 3.960 0.000 0.000 0.215 343 G HA3 -0.067 3.893 3.960 0.000 0.000 0.215 343 G C 1.548 176.243 174.900 -0.343 0.000 1.174 343 G CA 1.137 45.752 45.100 -0.808 0.000 0.780 343 G HN 0.837 nan 8.290 nan 0.000 0.537 344 A N 0.788 123.549 122.820 -0.098 0.000 1.851 344 A HA -0.059 4.261 4.320 0.000 0.000 0.216 344 A C 2.370 179.974 177.584 0.033 0.000 1.195 344 A CA 1.815 53.852 52.037 -0.001 0.000 0.622 344 A CB -0.534 18.453 19.000 -0.021 0.000 0.831 344 A HN 0.379 nan 8.150 nan 0.000 0.444 345 I N -1.743 118.870 120.570 0.073 0.000 2.315 345 I HA -0.130 4.040 4.170 0.000 0.000 0.248 345 I C 2.071 178.254 176.117 0.110 0.000 1.117 345 I CA 0.832 62.191 61.300 0.100 0.000 1.404 345 I CB -0.599 37.509 38.000 0.181 0.000 1.071 345 I HN 0.396 nan 8.210 nan 0.000 0.419 346 F N 1.187 121.128 119.950 -0.015 0.000 2.102 346 F HA -0.258 4.269 4.527 0.000 0.000 0.298 346 F C 2.224 178.026 175.800 0.003 0.000 1.105 346 F CA 1.960 59.954 58.000 -0.009 0.000 1.239 346 F CB -0.278 38.686 39.000 -0.061 0.000 0.991 346 F HN 0.103 nan 8.300 nan 0.000 0.474 347 D N -0.130 120.362 120.400 0.153 0.000 2.144 347 D HA -0.194 4.446 4.640 0.000 0.000 0.199 347 D C 2.313 178.610 176.300 -0.004 0.000 0.984 347 D CA 1.012 55.073 54.000 0.102 0.000 0.834 347 D CB -0.417 40.481 40.800 0.165 0.000 0.955 347 D HN 0.280 nan 8.370 nan 0.000 0.465 348 R N 0.545 121.039 120.500 -0.010 0.000 2.081 348 R HA -0.096 4.244 4.340 0.000 0.000 0.235 348 R C 2.063 178.315 176.300 -0.079 0.000 1.131 348 R CA 0.882 56.961 56.100 -0.035 0.000 0.960 348 R CB -0.146 30.140 30.300 -0.022 0.000 0.856 348 R HN 0.025 nan 8.270 nan 0.000 0.436 349 V N 1.554 121.397 119.914 -0.119 0.000 2.343 349 V HA -0.261 3.859 4.120 0.000 0.000 0.247 349 V C 2.429 178.415 176.094 -0.180 0.000 1.051 349 V CA 1.651 63.854 62.300 -0.162 0.000 1.036 349 V CB -0.434 31.280 31.823 -0.180 0.000 0.654 349 V HN 0.343 nan 8.190 nan 0.000 0.451 350 L N 0.478 121.570 121.223 -0.219 0.000 2.017 350 L HA -0.189 4.151 4.340 0.000 0.000 0.208 350 L C 2.852 179.666 176.870 -0.094 0.000 1.073 350 L CA 2.316 57.056 54.840 -0.168 0.000 0.745 350 L CB -1.045 40.922 42.059 -0.152 0.000 0.894 350 L HN 0.624 nan 8.230 nan 0.000 0.432 351 T N -3.665 110.847 114.554 -0.070 0.000 2.809 351 T HA -0.086 4.264 4.350 0.000 0.000 0.260 351 T C 1.737 176.404 174.700 -0.056 0.000 1.039 351 T CA 0.656 62.727 62.100 -0.048 0.000 1.141 351 T CB -0.106 68.745 68.868 -0.028 0.000 0.869 351 T HN 0.143 nan 8.240 nan 0.000 0.437 352 E N 0.939 121.099 120.200 -0.066 0.000 2.170 352 E HA 0.220 4.570 4.350 0.000 0.000 0.191 352 E C 2.174 178.726 176.600 -0.080 0.000 0.981 352 E CA 0.531 56.890 56.400 -0.068 0.000 0.830 352 E CB -0.043 29.616 29.700 -0.068 0.000 0.775 352 E HN 0.544 nan 8.360 nan 0.000 0.470 353 L N -0.686 120.477 121.223 -0.100 0.000 2.416 353 L HA 0.045 4.386 4.340 0.000 0.000 0.188 353 L C 2.368 179.181 176.870 -0.096 0.000 1.145 353 L CA 0.188 54.961 54.840 -0.113 0.000 0.826 353 L CB -0.667 41.292 42.059 -0.166 0.000 1.064 353 L HN -0.124 nan 8.230 nan 0.000 0.490 354 V N 0.735 120.586 119.914 -0.105 0.000 2.220 354 V HA -0.304 3.816 4.120 0.000 0.000 0.246 354 V C 2.766 178.819 176.094 -0.069 0.000 1.049 354 V CA 2.468 64.716 62.300 -0.087 0.000 1.003 354 V CB -0.806 30.966 31.823 -0.084 0.000 0.634 354 V HN 0.621 nan 8.190 nan 0.000 0.444 355 S N -0.324 115.340 115.700 -0.060 0.000 2.382 355 S HA -0.200 4.270 4.470 0.000 0.000 0.228 355 S C 1.911 176.485 174.600 -0.042 0.000 1.027 355 S CA 1.028 59.200 58.200 -0.045 0.000 0.991 355 S CB -0.420 62.759 63.200 -0.036 0.000 0.823 355 S HN 0.466 nan 8.310 nan 0.000 0.469 356 K N 1.254 121.626 120.400 -0.046 0.000 2.097 356 K HA 0.119 4.439 4.320 0.000 0.000 0.206 356 K C 2.125 178.704 176.600 -0.036 0.000 1.049 356 K CA 1.203 57.465 56.287 -0.042 0.000 0.933 356 K CB -0.546 31.925 32.500 -0.047 0.000 0.717 356 K HN 0.491 nan 8.250 nan 0.000 0.442 357 M N -0.038 119.541 119.600 -0.035 0.000 2.132 357 M HA -0.117 4.363 4.480 0.000 0.000 0.263 357 M C 2.428 178.708 176.300 -0.034 0.000 1.065 357 M CA 1.340 56.632 55.300 -0.012 0.000 1.122 357 M CB -0.224 32.378 32.600 0.003 0.000 1.365 357 M HN 0.071 nan 8.290 nan 0.000 0.411 358 R N 0.771 121.237 120.500 -0.057 0.000 2.082 358 R HA -0.194 4.146 4.340 0.000 0.000 0.234 358 R C 1.552 177.834 176.300 -0.031 0.000 1.136 358 R CA 2.328 58.397 56.100 -0.052 0.000 0.935 358 R CB -0.332 29.940 30.300 -0.047 0.000 0.842 358 R HN 0.259 nan 8.270 nan 0.000 0.430 359 D N 0.737 121.121 120.400 -0.028 0.000 2.116 359 D HA -0.227 4.413 4.640 0.000 0.000 0.193 359 D C 1.843 178.129 176.300 -0.024 0.000 0.998 359 D CA 2.093 56.080 54.000 -0.023 0.000 0.836 359 D CB -0.245 40.540 40.800 -0.024 0.000 0.951 359 D HN 0.529 nan 8.370 nan 0.000 0.449 360 M N -0.955 118.626 119.600 -0.031 0.000 2.561 360 M HA 0.157 4.638 4.480 0.000 0.000 0.238 360 M C -0.330 175.940 176.300 -0.049 0.000 1.131 360 M CA 0.344 55.615 55.300 -0.048 0.000 1.046 360 M CB 0.109 32.673 32.600 -0.060 0.000 1.532 360 M HN -0.246 nan 8.290 nan 0.000 0.497 361 Q N 2.084 121.875 119.800 -0.016 0.000 2.443 361 Q HA -0.131 4.209 4.340 0.000 0.000 0.337 361 Q C -0.211 175.816 176.000 0.045 0.000 1.401 361 Q CA 0.675 56.489 55.803 0.019 0.000 0.943 361 Q CB -1.406 27.355 28.738 0.038 0.000 1.177 361 Q HN 0.791 nan 8.270 nan 0.000 0.394 362 M N 1.958 121.600 119.600 0.069 0.000 2.284 362 M HA 0.020 4.501 4.480 0.000 0.000 0.351 362 M C 0.316 176.774 176.300 0.263 0.000 1.443 362 M CA 0.407 55.781 55.300 0.123 0.000 1.031 362 M CB 0.362 33.050 32.600 0.147 0.000 1.893 362 M HN 0.299 nan 8.290 nan 0.000 0.456 363 D N 4.155 124.682 120.400 0.211 0.000 2.340 363 D HA 0.218 4.858 4.640 0.000 0.000 0.251 363 D C 0.318 176.647 176.300 0.049 0.000 1.080 363 D CA -0.535 53.602 54.000 0.229 0.000 0.971 363 D CB 0.777 41.758 40.800 0.302 0.000 1.137 363 D HN 0.583 nan 8.370 nan 0.000 0.475 364 K N -0.458 119.958 120.400 0.026 0.000 2.152 364 K HA -0.133 4.187 4.320 0.000 0.000 0.206 364 K C 1.753 178.288 176.600 -0.109 0.000 1.048 364 K CA 1.614 57.830 56.287 -0.118 0.000 0.933 364 K CB -0.292 32.209 32.500 0.002 0.000 0.721 364 K HN 0.497 nan 8.250 nan 0.000 0.447 365 T N 1.042 115.555 114.554 -0.068 0.000 2.777 365 T HA -0.123 4.227 4.350 0.000 0.000 0.266 365 T C 1.571 176.159 174.700 -0.185 0.000 1.040 365 T CA 1.272 63.269 62.100 -0.172 0.000 1.141 365 T CB -0.085 68.565 68.868 -0.363 0.000 0.868 365 T HN 0.334 nan 8.240 nan 0.000 0.444 366 E N 0.546 120.686 120.200 -0.100 0.000 2.072 366 E HA -0.074 4.276 4.350 0.000 0.000 0.191 366 E C 2.131 178.701 176.600 -0.050 0.000 0.985 366 E CA 0.693 57.081 56.400 -0.020 0.000 0.801 366 E CB -0.249 29.503 29.700 0.087 0.000 0.750 366 E HN 0.198 nan 8.360 nan 0.000 0.452 367 L N 0.924 122.061 121.223 -0.142 0.000 1.990 367 L HA -0.126 4.214 4.340 0.000 0.000 0.213 367 L C 2.209 179.017 176.870 -0.102 0.000 1.072 367 L CA 2.435 57.156 54.840 -0.200 0.000 0.755 367 L CB -1.063 40.711 42.059 -0.474 0.000 0.889 367 L HN 0.130 nan 8.230 nan 0.000 0.432 368 G N -1.341 107.421 108.800 -0.064 0.000 2.469 368 G HA2 -0.301 3.659 3.960 0.000 0.000 0.219 368 G HA3 -0.301 3.659 3.960 0.000 0.000 0.219 368 G C 1.587 176.560 174.900 0.122 0.000 1.150 368 G CA 1.123 46.266 45.100 0.072 0.000 0.763 368 G HN 0.567 nan 8.290 nan 0.000 0.561 369 C N 0.107 119.441 119.300 0.057 0.000 2.446 369 C HA 0.136 4.596 4.460 0.000 0.000 0.277 369 C C 2.913 177.984 174.990 0.134 0.000 1.275 369 C CA 0.393 59.472 59.018 0.102 0.000 1.727 369 C CB -1.023 26.768 27.740 0.085 0.000 2.010 369 C HN 0.435 nan 8.230 nan 0.000 0.486 370 L N 0.373 121.647 121.223 0.085 0.000 2.046 370 L HA -0.154 4.186 4.340 0.000 0.000 0.208 370 L C 2.920 179.825 176.870 0.059 0.000 1.077 370 L CA 1.470 56.351 54.840 0.068 0.000 0.747 370 L CB -0.684 41.379 42.059 0.006 0.000 0.896 370 L HN 0.356 nan 8.230 nan 0.000 0.432 371 R N 0.056 120.577 120.500 0.036 0.000 2.096 371 R HA -0.127 4.213 4.340 0.000 0.000 0.235 371 R C 2.384 178.812 176.300 0.214 0.000 1.127 371 R CA 1.356 57.461 56.100 0.009 0.000 0.968 371 R CB -0.539 29.643 30.300 -0.197 0.000 0.861 371 R HN 0.353 nan 8.270 nan 0.000 0.440 372 A N 1.461 124.454 122.820 0.290 0.000 1.933 372 A HA -0.129 4.191 4.320 0.000 0.000 0.218 372 A C 2.189 179.875 177.584 0.170 0.000 1.175 372 A CA 1.123 53.262 52.037 0.170 0.000 0.628 372 A CB -0.448 18.651 19.000 0.165 0.000 0.814 372 A HN 0.167 nan 8.150 nan 0.000 0.444 373 I N -0.511 120.184 120.570 0.208 0.000 2.179 373 I HA -0.228 3.942 4.170 0.000 0.000 0.242 373 I C 2.361 178.578 176.117 0.167 0.000 1.088 373 I CA 1.233 62.669 61.300 0.227 0.000 1.357 373 I CB -0.440 37.716 38.000 0.260 0.000 1.051 373 I HN 0.154 nan 8.210 nan 0.000 0.409 374 V N 0.851 120.824 119.914 0.098 0.000 2.287 374 V HA -0.300 3.820 4.120 0.000 0.000 0.248 374 V C 2.427 178.552 176.094 0.052 0.000 1.053 374 V CA 1.916 64.244 62.300 0.046 0.000 1.027 374 V CB -0.664 31.144 31.823 -0.025 0.000 0.646 374 V HN 0.373 nan 8.190 nan 0.000 0.447 375 L N -0.264 120.981 121.223 0.037 0.000 1.989 375 L HA -0.097 4.243 4.340 0.000 0.000 0.211 375 L C 1.438 178.304 176.870 -0.007 0.000 1.071 375 L CA 1.950 56.771 54.840 -0.031 0.000 0.749 375 L CB -0.761 41.197 42.059 -0.168 0.000 0.890 375 L HN 0.283 nan 8.230 nan 0.000 0.431 376 F N 1.121 121.151 119.950 0.134 0.000 2.668 376 F HA 0.192 4.719 4.527 0.000 0.000 0.365 376 F C 0.656 176.498 175.800 0.069 0.000 1.165 376 F CA -0.648 57.414 58.000 0.102 0.000 1.344 376 F CB -1.655 37.377 39.000 0.053 0.000 1.658 376 F HN 0.198 nan 8.300 nan 0.000 0.620 377 N N 2.280 121.108 118.700 0.214 0.000 2.420 377 N HA 0.188 4.928 4.740 0.000 0.000 0.249 377 N C -1.991 173.595 175.510 0.127 0.000 1.033 377 N CA -2.352 50.786 53.050 0.147 0.000 0.944 377 N CB 1.319 39.867 38.487 0.101 0.000 1.113 377 N HN -0.048 nan 8.380 nan 0.000 0.502 378 P HA 0.051 nan 4.420 nan 0.000 0.233 378 P C -0.040 177.296 177.300 0.060 0.000 1.167 378 P CA 0.716 63.862 63.100 0.077 0.000 0.770 378 P CB 0.431 32.163 31.700 0.055 0.000 0.837 379 D N -1.061 119.375 120.400 0.059 0.000 2.355 379 D HA 0.027 4.668 4.640 0.000 0.000 0.218 379 D C 0.405 176.730 176.300 0.041 0.000 1.004 379 D CA 0.522 54.548 54.000 0.044 0.000 0.880 379 D CB -0.167 40.656 40.800 0.038 0.000 0.911 379 D HN 0.113 nan 8.370 nan 0.000 0.528 380 S N 0.974 116.705 115.700 0.051 0.000 2.572 380 S HA 0.092 4.562 4.470 0.000 0.000 0.279 380 S C 0.599 175.225 174.600 0.044 0.000 1.341 380 S CA -0.271 57.959 58.200 0.050 0.000 1.043 380 S CB 1.385 64.624 63.200 0.064 0.000 0.887 380 S HN 0.026 nan 8.310 nan 0.000 0.516 381 K N 0.897 121.321 120.400 0.039 0.000 2.326 381 K HA 0.390 4.710 4.320 0.000 0.000 0.275 381 K C 1.245 177.865 176.600 0.034 0.000 1.018 381 K CA 0.603 56.909 56.287 0.032 0.000 0.962 381 K CB 0.425 32.942 32.500 0.029 0.000 0.953 381 K HN 0.914 nan 8.250 nan 0.000 0.475 382 G N 1.744 110.560 108.800 0.027 0.000 2.175 382 G HA2 -0.254 3.707 3.960 0.000 0.000 0.244 382 G HA3 -0.254 3.707 3.960 0.000 0.000 0.244 382 G C 0.093 175.007 174.900 0.023 0.000 0.982 382 G CA -0.425 44.689 45.100 0.024 0.000 0.641 382 G HN 0.469 nan 8.290 nan 0.000 0.527 383 L N 1.564 122.803 121.223 0.028 0.000 2.540 383 L HA 0.226 4.566 4.340 0.000 0.000 0.276 383 L C 2.004 178.882 176.870 0.014 0.000 1.212 383 L CA 0.623 55.478 54.840 0.026 0.000 0.893 383 L CB 1.190 43.270 42.059 0.035 0.000 1.138 383 L HN 0.277 nan 8.230 nan 0.000 0.491 384 S N 2.812 118.517 115.700 0.007 0.000 2.348 384 S HA -0.123 4.348 4.470 0.000 0.000 0.221 384 S C 0.879 175.477 174.600 -0.003 0.000 1.033 384 S CA 1.260 59.459 58.200 -0.001 0.000 1.010 384 S CB 0.019 63.214 63.200 -0.008 0.000 0.891 384 S HN 0.752 nan 8.310 nan 0.000 0.442 385 N N 0.078 118.776 118.700 -0.005 0.000 2.577 385 N HA 0.437 5.177 4.740 0.000 0.000 0.275 385 N C -2.573 172.935 175.510 -0.004 0.000 1.091 385 N CA -1.931 51.114 53.050 -0.008 0.000 0.843 385 N CB 1.843 40.319 38.487 -0.018 0.000 1.295 385 N HN -0.011 nan 8.380 nan 0.000 0.530 386 P HA 0.001 nan 4.420 nan 0.000 0.217 386 P C 0.975 178.272 177.300 -0.005 0.000 1.151 386 P CA 0.857 63.963 63.100 0.010 0.000 0.828 386 P CB 0.328 32.036 31.700 0.014 0.000 0.788 387 A N 0.067 122.878 122.820 -0.015 0.000 1.940 387 A HA -0.269 4.051 4.320 0.000 0.000 0.219 387 A C 2.320 179.872 177.584 -0.053 0.000 1.176 387 A CA 1.928 53.948 52.037 -0.028 0.000 0.631 387 A CB -1.318 17.666 19.000 -0.027 0.000 0.814 387 A HN 0.203 nan 8.150 nan 0.000 0.446 388 E N -0.544 119.623 120.200 -0.055 0.000 2.072 388 E HA -0.108 4.242 4.350 0.000 0.000 0.191 388 E C 1.868 178.397 176.600 -0.119 0.000 0.985 388 E CA 1.254 57.603 56.400 -0.085 0.000 0.801 388 E CB -0.071 29.590 29.700 -0.066 0.000 0.750 388 E HN 0.338 nan 8.360 nan 0.000 0.452 389 V N 0.985 120.861 119.914 -0.064 0.000 2.427 389 V HA -0.212 3.909 4.120 0.000 0.000 0.248 389 V C 2.320 178.358 176.094 -0.094 0.000 1.051 389 V CA 2.009 64.285 62.300 -0.040 0.000 1.048 389 V CB -0.450 31.426 31.823 0.089 0.000 0.666 389 V HN 0.303 nan 8.190 nan 0.000 0.456 390 E N 1.227 121.389 120.200 -0.064 0.000 2.077 390 E HA -0.188 4.162 4.350 0.000 0.000 0.193 390 E C 2.101 178.610 176.600 -0.152 0.000 0.989 390 E CA 1.779 58.136 56.400 -0.072 0.000 0.800 390 E CB -0.500 29.182 29.700 -0.029 0.000 0.746 390 E HN 0.482 nan 8.360 nan 0.000 0.452 391 A N 0.695 123.418 122.820 -0.161 0.000 1.908 391 A HA -0.153 4.167 4.320 0.000 0.000 0.218 391 A C 2.352 179.758 177.584 -0.296 0.000 1.181 391 A CA 1.620 53.541 52.037 -0.193 0.000 0.627 391 A CB -0.784 18.114 19.000 -0.169 0.000 0.818 391 A HN 0.372 nan 8.150 nan 0.000 0.445 392 L N -1.496 119.472 121.223 -0.426 0.000 2.109 392 L HA -0.123 4.218 4.340 0.000 0.000 0.207 392 L C 2.781 179.283 176.870 -0.615 0.000 1.086 392 L CA 1.430 55.866 54.840 -0.673 0.000 0.760 392 L CB -0.472 40.837 42.059 -1.250 0.000 0.910 392 L HN 0.454 nan 8.230 nan 0.000 0.437 393 R N 0.599 120.818 120.500 -0.469 0.000 2.091 393 R HA -0.197 4.143 4.340 0.000 0.000 0.238 393 R C 2.083 177.967 176.300 -0.694 0.000 1.136 393 R CA 1.696 57.586 56.100 -0.349 0.000 0.959 393 R CB -0.029 30.132 30.300 -0.231 0.000 0.856 393 R HN 0.401 nan 8.270 nan 0.000 0.437 394 E N -0.112 119.723 120.200 -0.610 0.000 2.150 394 E HA -0.159 4.191 4.350 0.000 0.000 0.193 394 E C 1.897 178.349 176.600 -0.245 0.000 0.985 394 E CA 0.986 57.072 56.400 -0.524 0.000 0.814 394 E CB 0.137 29.724 29.700 -0.189 0.000 0.752 394 E HN 0.298 nan 8.360 nan 0.000 0.466 395 K N 0.338 120.601 120.400 -0.229 0.000 2.147 395 K HA -0.115 4.205 4.320 0.000 0.000 0.205 395 K C 2.027 178.589 176.600 -0.063 0.000 1.049 395 K CA 0.954 57.160 56.287 -0.136 0.000 0.936 395 K CB 0.097 32.491 32.500 -0.178 0.000 0.722 395 K HN -0.011 nan 8.250 nan 0.000 0.446 396 V N 0.398 120.264 119.914 -0.079 0.000 2.453 396 V HA -0.226 3.894 4.120 0.000 0.000 0.247 396 V C 1.857 178.062 176.094 0.185 0.000 1.048 396 V CA 1.438 63.776 62.300 0.063 0.000 1.049 396 V CB -0.648 31.253 31.823 0.130 0.000 0.672 396 V HN 0.177 nan 8.190 nan 0.000 0.457 397 Y N 1.285 121.669 120.300 0.141 0.000 2.097 397 Y HA -0.177 4.373 4.550 0.000 0.000 0.282 397 Y C 2.679 178.597 175.900 0.029 0.000 1.152 397 Y CA 0.886 59.117 58.100 0.219 0.000 1.136 397 Y CB -1.697 36.912 38.460 0.248 0.000 0.975 397 Y HN 0.190 nan 8.280 nan 0.000 0.498 398 A N -0.538 122.375 122.820 0.155 0.000 1.865 398 A HA -0.258 4.062 4.320 0.000 0.000 0.217 398 A C 2.639 180.209 177.584 -0.024 0.000 1.191 398 A CA 2.523 54.569 52.037 0.015 0.000 0.623 398 A CB -1.375 17.633 19.000 0.014 0.000 0.826 398 A HN 0.419 nan 8.150 nan 0.000 0.444 399 S N -0.925 114.788 115.700 0.022 0.000 2.370 399 S HA -0.163 4.307 4.470 0.000 0.000 0.226 399 S C 1.951 176.589 174.600 0.064 0.000 1.033 399 S CA 1.657 59.878 58.200 0.036 0.000 1.011 399 S CB -0.483 62.745 63.200 0.047 0.000 0.852 399 S HN 0.515 nan 8.310 nan 0.000 0.457 400 L N 1.912 123.187 121.223 0.086 0.000 2.046 400 L HA 0.037 4.377 4.340 0.000 0.000 0.208 400 L C 2.312 179.182 176.870 0.000 0.000 1.077 400 L CA 2.491 57.418 54.840 0.145 0.000 0.747 400 L CB -1.035 41.201 42.059 0.295 0.000 0.896 400 L HN 0.472 nan 8.230 nan 0.000 0.432 401 E N -0.540 119.385 120.200 -0.459 0.000 2.031 401 E HA -0.250 4.101 4.350 0.000 0.000 0.193 401 E C 2.138 178.607 176.600 -0.219 0.000 0.994 401 E CA 1.288 57.227 56.400 -0.768 0.000 0.800 401 E CB -0.253 28.738 29.700 -1.182 0.000 0.752 401 E HN 0.596 nan 8.360 nan 0.000 0.447 402 A N 0.581 123.329 122.820 -0.121 0.000 1.884 402 A HA -0.273 4.047 4.320 0.000 0.000 0.219 402 A C 2.133 179.755 177.584 0.063 0.000 1.197 402 A CA 1.913 53.939 52.037 -0.018 0.000 0.637 402 A CB -1.305 17.691 19.000 -0.007 0.000 0.827 402 A HN 0.655 nan 8.150 nan 0.000 0.450 403 Y N 0.094 120.400 120.300 0.009 0.000 2.151 403 Y HA -0.325 4.225 4.550 0.000 0.000 0.284 403 Y C 2.553 178.542 175.900 0.148 0.000 1.166 403 Y CA 1.887 60.034 58.100 0.078 0.000 1.163 403 Y CB -0.666 37.848 38.460 0.089 0.000 0.974 403 Y HN 0.385 nan 8.280 nan 0.000 0.511 404 C N 0.546 119.949 119.300 0.171 0.000 2.435 404 C HA -0.096 4.364 4.460 0.000 0.000 0.279 404 C C 2.579 177.621 174.990 0.087 0.000 1.321 404 C CA 1.180 60.308 59.018 0.184 0.000 1.752 404 C CB -0.927 26.981 27.740 0.280 0.000 1.959 404 C HN 0.528 nan 8.230 nan 0.000 0.500 405 K N -0.201 120.222 120.400 0.039 0.000 2.097 405 K HA -0.156 4.165 4.320 0.000 0.000 0.205 405 K C 1.878 178.475 176.600 -0.005 0.000 1.050 405 K CA 1.528 57.830 56.287 0.025 0.000 0.938 405 K CB -0.241 32.267 32.500 0.015 0.000 0.718 405 K HN 0.685 nan 8.250 nan 0.000 0.442 406 H N 0.401 119.393 119.070 -0.129 0.000 2.415 406 H HA 0.025 4.581 4.556 0.000 0.000 0.297 406 H C 1.928 177.094 175.328 -0.270 0.000 1.048 406 H CA 1.419 57.369 56.048 -0.164 0.000 1.365 406 H CB 0.373 30.049 29.762 -0.143 0.000 1.421 406 H HN -0.144 nan 8.280 nan 0.000 0.533 407 K N -0.513 119.626 120.400 -0.436 0.000 2.186 407 K HA 0.027 4.347 4.320 0.000 0.000 0.202 407 K C -0.402 175.694 176.600 -0.841 0.000 1.052 407 K CA 0.746 56.585 56.287 -0.747 0.000 0.965 407 K CB 0.334 32.166 32.500 -1.114 0.000 0.746 407 K HN 0.355 nan 8.250 nan 0.000 0.457 408 Y N 0.256 120.443 120.300 -0.187 0.000 2.480 408 Y HA 0.281 4.831 4.550 0.000 0.000 0.356 408 Y C -2.018 173.839 175.900 -0.072 0.000 0.922 408 Y CA -2.260 55.782 58.100 -0.097 0.000 1.146 408 Y CB 1.086 39.522 38.460 -0.041 0.000 1.185 408 Y HN 0.077 nan 8.280 nan 0.000 0.624 409 P HA -0.230 nan 4.420 nan 0.000 0.217 409 P C 0.408 177.717 177.300 0.015 0.000 1.148 409 P CA 1.680 64.767 63.100 -0.022 0.000 0.828 409 P CB 0.318 31.971 31.700 -0.077 0.000 0.783 410 E N -0.234 119.983 120.200 0.028 0.000 2.411 410 E HA 0.130 4.480 4.350 0.000 0.000 0.204 410 E C -0.081 176.549 176.600 0.050 0.000 1.059 410 E CA -0.394 56.025 56.400 0.032 0.000 1.112 410 E CB -0.229 29.482 29.700 0.018 0.000 1.168 410 E HN 0.289 nan 8.360 nan 0.000 0.445 411 Q N 0.990 120.833 119.800 0.073 0.000 2.558 411 Q HA 0.217 4.557 4.340 0.000 0.000 0.252 411 Q C -2.222 173.818 176.000 0.067 0.000 1.015 411 Q CA -1.959 53.881 55.803 0.061 0.000 0.720 411 Q CB 1.740 30.510 28.738 0.054 0.000 1.215 411 Q HN 0.144 nan 8.270 nan 0.000 0.500 412 P HA -0.030 nan 4.420 nan 0.000 0.229 412 P C 0.937 178.282 177.300 0.076 0.000 1.160 412 P CA 0.674 63.811 63.100 0.061 0.000 0.777 412 P CB 0.409 32.135 31.700 0.043 0.000 0.814 413 G N -0.795 108.040 108.800 0.058 0.000 3.393 413 G HA2 0.007 3.967 3.960 0.000 0.000 0.255 413 G HA3 0.007 3.967 3.960 0.000 0.000 0.255 413 G C 1.398 176.327 174.900 0.048 0.000 1.097 413 G CA -0.225 44.906 45.100 0.052 0.000 0.780 413 G HN 0.115 nan 8.290 nan 0.000 0.540 414 R N -0.376 120.164 120.500 0.067 0.000 2.075 414 R HA -0.070 4.271 4.340 0.000 0.000 0.232 414 R C 2.011 178.373 176.300 0.102 0.000 1.126 414 R CA 1.142 57.267 56.100 0.041 0.000 0.963 414 R CB -0.340 29.961 30.300 0.002 0.000 0.858 414 R HN 0.293 nan 8.270 nan 0.000 0.435 415 F N 1.221 121.184 119.950 0.021 0.000 2.065 415 F HA -0.214 4.313 4.527 0.000 0.000 0.298 415 F C 2.075 177.876 175.800 0.001 0.000 1.112 415 F CA 1.692 59.712 58.000 0.034 0.000 1.212 415 F CB -0.919 38.111 39.000 0.049 0.000 0.975 415 F HN 0.101 nan 8.300 nan 0.000 0.476 416 A N -0.106 122.604 122.820 -0.183 0.000 1.940 416 A HA -0.265 4.055 4.320 0.000 0.000 0.219 416 A C 2.314 179.769 177.584 -0.214 0.000 1.176 416 A CA 1.975 53.834 52.037 -0.297 0.000 0.631 416 A CB -0.920 18.001 19.000 -0.132 0.000 0.814 416 A HN 0.523 nan 8.150 nan 0.000 0.446 417 K N -0.354 119.977 120.400 -0.115 0.000 2.097 417 K HA -0.030 4.290 4.320 0.000 0.000 0.206 417 K C 1.812 178.353 176.600 -0.099 0.000 1.049 417 K CA 1.165 57.398 56.287 -0.090 0.000 0.933 417 K CB -0.285 32.181 32.500 -0.057 0.000 0.717 417 K HN 0.495 nan 8.250 nan 0.000 0.442 418 L N 0.651 121.816 121.223 -0.096 0.000 2.027 418 L HA -0.176 4.164 4.340 0.000 0.000 0.206 418 L C 2.329 179.125 176.870 -0.123 0.000 1.074 418 L CA 1.058 55.854 54.840 -0.072 0.000 0.745 418 L CB -0.432 41.634 42.059 0.010 0.000 0.898 418 L HN 0.225 nan 8.230 nan 0.000 0.433 419 L N -0.375 120.704 121.223 -0.240 0.000 2.127 419 L HA -0.232 4.108 4.340 0.000 0.000 0.211 419 L C 2.336 179.101 176.870 -0.175 0.000 1.089 419 L CA 1.122 55.812 54.840 -0.251 0.000 0.757 419 L CB -0.403 41.389 42.059 -0.445 0.000 0.899 419 L HN 0.330 nan 8.230 nan 0.000 0.434 420 L N -0.666 120.459 121.223 -0.164 0.000 2.622 420 L HA -0.065 4.275 4.340 0.000 0.000 0.233 420 L C 2.397 179.211 176.870 -0.094 0.000 1.156 420 L CA 0.073 54.841 54.840 -0.121 0.000 0.866 420 L CB -0.322 41.671 42.059 -0.110 0.000 0.980 420 L HN 0.217 nan 8.230 nan 0.000 0.448 421 R N -0.141 120.305 120.500 -0.090 0.000 2.200 421 R HA 0.058 4.398 4.340 0.000 0.000 0.208 421 R C 2.039 178.292 176.300 -0.079 0.000 1.033 421 R CA 0.667 56.719 56.100 -0.079 0.000 1.000 421 R CB -0.289 29.969 30.300 -0.071 0.000 0.906 421 R HN 0.391 nan 8.270 nan 0.000 0.462 422 L N 0.654 121.830 121.223 -0.078 0.000 2.056 422 L HA -0.085 4.255 4.340 0.000 0.000 0.207 422 L C -0.602 176.228 176.870 -0.066 0.000 1.078 422 L CA 1.248 56.047 54.840 -0.067 0.000 0.749 422 L CB -1.581 40.448 42.059 -0.050 0.000 0.901 422 L HN 0.062 nan 8.230 nan 0.000 0.433 423 P HA -0.177 nan 4.420 nan 0.000 0.215 423 P C 1.558 178.820 177.300 -0.062 0.000 1.153 423 P CA 1.811 64.876 63.100 -0.059 0.000 0.853 423 P CB 0.011 31.676 31.700 -0.059 0.000 0.788 424 A N -0.660 122.120 122.820 -0.067 0.000 1.933 424 A HA -0.181 4.139 4.320 0.000 0.000 0.218 424 A C 2.132 179.667 177.584 -0.081 0.000 1.175 424 A CA 1.501 53.496 52.037 -0.069 0.000 0.628 424 A CB -1.660 17.298 19.000 -0.070 0.000 0.814 424 A HN 0.173 nan 8.150 nan 0.000 0.444 425 L N -0.443 120.725 121.223 -0.092 0.000 2.093 425 L HA -0.079 4.261 4.340 0.000 0.000 0.208 425 L C 2.334 179.139 176.870 -0.109 0.000 1.085 425 L CA 2.351 57.123 54.840 -0.114 0.000 0.755 425 L CB -0.571 41.415 42.059 -0.121 0.000 0.904 425 L HN 0.383 nan 8.230 nan 0.000 0.435 426 R N -0.561 119.886 120.500 -0.088 0.000 2.066 426 R HA -0.067 4.273 4.340 0.000 0.000 0.232 426 R C 2.301 178.555 176.300 -0.077 0.000 1.131 426 R CA 1.978 58.029 56.100 -0.081 0.000 0.955 426 R CB -0.929 29.335 30.300 -0.060 0.000 0.851 426 R HN 0.418 nan 8.270 nan 0.000 0.432 427 S N 0.178 115.838 115.700 -0.066 0.000 2.370 427 S HA -0.089 4.381 4.470 0.000 0.000 0.226 427 S C 1.895 176.461 174.600 -0.057 0.000 1.033 427 S CA 1.525 59.691 58.200 -0.057 0.000 1.011 427 S CB -0.297 62.873 63.200 -0.050 0.000 0.852 427 S HN 0.301 nan 8.310 nan 0.000 0.457 428 I N 1.244 121.773 120.570 -0.067 0.000 2.202 428 I HA -0.130 4.040 4.170 0.000 0.000 0.242 428 I C 2.705 178.779 176.117 -0.072 0.000 1.091 428 I CA 1.129 62.393 61.300 -0.061 0.000 1.368 428 I CB -0.859 37.094 38.000 -0.079 0.000 1.058 428 I HN 0.365 nan 8.210 nan 0.000 0.410 429 G N 1.081 109.813 108.800 -0.113 0.000 2.440 429 G HA2 -0.229 3.731 3.960 0.000 0.000 0.218 429 G HA3 -0.229 3.731 3.960 0.000 0.000 0.218 429 G C 1.712 176.533 174.900 -0.133 0.000 1.154 429 G CA 0.687 45.693 45.100 -0.157 0.000 0.767 429 G HN 0.269 nan 8.290 nan 0.000 0.552 430 L N -0.100 121.066 121.223 -0.095 0.000 2.046 430 L HA -0.075 4.265 4.340 0.000 0.000 0.208 430 L C 3.003 179.853 176.870 -0.033 0.000 1.077 430 L CA 1.429 56.227 54.840 -0.071 0.000 0.747 430 L CB -0.298 41.727 42.059 -0.058 0.000 0.896 430 L HN 0.187 nan 8.230 nan 0.000 0.432 431 K N -0.715 119.682 120.400 -0.006 0.000 2.057 431 K HA -0.168 4.152 4.320 0.000 0.000 0.207 431 K C 2.069 178.740 176.600 0.119 0.000 1.049 431 K CA 1.636 57.965 56.287 0.069 0.000 0.931 431 K CB -0.383 32.156 32.500 0.065 0.000 0.714 431 K HN 0.357 nan 8.250 nan 0.000 0.440 432 C N 0.783 120.107 119.300 0.041 0.000 2.449 432 C HA 0.028 4.488 4.460 0.000 0.000 0.283 432 C C 2.208 177.178 174.990 -0.035 0.000 1.453 432 C CA 0.394 59.422 59.018 0.017 0.000 1.779 432 C CB -0.840 26.889 27.740 -0.019 0.000 1.779 432 C HN 0.394 nan 8.230 nan 0.000 0.546 433 L N 0.473 121.657 121.223 -0.066 0.000 2.463 433 L HA 0.079 4.419 4.340 0.000 0.000 0.219 433 L C 1.265 178.015 176.870 -0.200 0.000 1.088 433 L CA 0.240 55.008 54.840 -0.120 0.000 0.849 433 L CB -0.245 41.737 42.059 -0.130 0.000 1.012 433 L HN 0.473 nan 8.230 nan 0.000 0.468 434 E N 0.232 120.395 120.200 -0.062 0.000 2.384 434 E HA 0.014 4.365 4.350 0.000 0.000 0.266 434 E C -0.570 176.060 176.600 0.050 0.000 1.012 434 E CA -0.384 56.017 56.400 0.001 0.000 0.901 434 E CB 0.513 30.302 29.700 0.148 0.000 0.967 434 E HN 0.168 nan 8.360 nan 0.000 0.435 435 H N 2.804 122.047 119.070 0.288 0.000 2.615 435 H HA 0.035 4.591 4.556 0.000 0.000 0.363 435 H C 1.455 176.945 175.328 0.270 0.000 1.148 435 H CA -0.372 55.825 56.048 0.250 0.000 1.401 435 H CB 1.216 31.136 29.762 0.262 0.000 1.461 435 H HN 0.662 nan 8.280 nan 0.000 0.588 436 L N 1.194 122.592 121.223 0.291 0.000 2.169 436 L HA -0.402 3.939 4.340 0.000 0.000 0.244 436 L C 2.408 179.413 176.870 0.225 0.000 1.122 436 L CA 2.239 57.195 54.840 0.194 0.000 0.848 436 L CB -0.545 41.597 42.059 0.138 0.000 0.953 436 L HN 0.558 nan 8.230 nan 0.000 0.447 437 F N -0.465 119.493 119.950 0.014 0.000 2.065 437 F HA -0.307 4.220 4.527 0.000 0.000 0.298 437 F C 2.068 177.781 175.800 -0.144 0.000 1.112 437 F CA 1.943 59.843 58.000 -0.166 0.000 1.212 437 F CB -0.385 38.356 39.000 -0.431 0.000 0.975 437 F HN -0.033 nan 8.300 nan 0.000 0.476 438 F N -0.894 119.209 119.950 0.254 0.000 2.186 438 F HA -0.098 4.429 4.527 0.000 0.000 0.299 438 F C 2.239 178.068 175.800 0.049 0.000 1.090 438 F CA 1.192 59.263 58.000 0.119 0.000 1.307 438 F CB -1.408 37.721 39.000 0.216 0.000 1.019 438 F HN 0.050 nan 8.300 nan 0.000 0.489 439 F N 1.038 121.077 119.950 0.148 0.000 2.161 439 F HA -0.203 4.325 4.527 0.000 0.000 0.300 439 F C 2.061 177.853 175.800 -0.013 0.000 1.089 439 F CA 1.539 59.577 58.000 0.063 0.000 1.282 439 F CB -0.062 38.978 39.000 0.067 0.000 1.010 439 F HN -0.221 nan 8.300 nan 0.000 0.485 440 K N -0.208 120.253 120.400 0.102 0.000 2.358 440 K HA 0.192 4.512 4.320 0.000 0.000 0.197 440 K C 0.030 176.531 176.600 -0.165 0.000 1.025 440 K CA -0.133 56.152 56.287 -0.002 0.000 1.104 440 K CB -0.024 32.518 32.500 0.071 0.000 0.855 440 K HN 0.187 nan 8.250 nan 0.000 0.531 449 T N -0.082 114.504 114.554 0.054 0.000 2.652 449 T HA -0.095 4.255 4.350 0.000 0.000 0.267 449 T C 1.877 176.519 174.700 -0.096 0.000 1.039 449 T CA 1.558 63.618 62.100 -0.065 0.000 1.153 449 T CB -0.447 68.305 68.868 -0.193 0.000 0.863 449 T HN 0.223 nan 8.240 nan 0.000 0.428 450 F N 0.711 120.659 119.950 -0.002 0.000 2.234 450 F HA 0.163 4.690 4.527 0.000 0.000 0.299 450 F C 2.210 178.008 175.800 -0.003 0.000 1.087 450 F CA 0.367 58.366 58.000 -0.002 0.000 1.340 450 F CB -0.589 38.410 39.000 -0.002 0.000 1.031 450 F HN 0.057 nan 8.300 nan 0.000 0.500 451 L N -0.834 120.490 121.223 0.168 0.000 2.056 451 L HA -0.230 4.111 4.340 0.000 0.000 0.207 451 L C 2.465 179.363 176.870 0.046 0.000 1.078 451 L CA 1.165 56.058 54.840 0.088 0.000 0.749 451 L CB -0.337 41.761 42.059 0.065 0.000 0.901 451 L HN 0.212 nan 8.230 nan 0.000 0.433 452 M N 0.102 119.718 119.600 0.028 0.000 2.108 452 M HA -0.246 4.234 4.480 0.000 0.000 0.261 452 M C 1.930 178.224 176.300 -0.010 0.000 1.066 452 M CA 1.797 57.097 55.300 0.001 0.000 1.107 452 M CB -0.298 32.293 32.600 -0.014 0.000 1.356 452 M HN 0.124 nan 8.290 nan 0.000 0.406 453 E N -0.461 119.725 120.200 -0.023 0.000 2.049 453 E HA -0.258 4.092 4.350 0.000 0.000 0.198 453 E C 1.992 178.592 176.600 -0.001 0.000 1.007 453 E CA 2.128 58.508 56.400 -0.033 0.000 0.809 453 E CB -0.302 29.359 29.700 -0.065 0.000 0.749 453 E HN 0.597 nan 8.360 nan 0.000 0.450 454 M N 0.307 119.922 119.600 0.025 0.000 2.117 454 M HA -0.169 4.311 4.480 0.000 0.000 0.262 454 M C 2.379 178.689 176.300 0.015 0.000 1.065 454 M CA 1.224 56.540 55.300 0.028 0.000 1.114 454 M CB -0.240 32.385 32.600 0.043 0.000 1.361 454 M HN 0.119 nan 8.290 nan 0.000 0.408 455 L N -0.140 121.091 121.223 0.013 0.000 2.131 455 L HA -0.196 4.144 4.340 0.000 0.000 0.210 455 L C 2.326 179.197 176.870 0.001 0.000 1.092 455 L CA 1.224 56.068 54.840 0.007 0.000 0.759 455 L CB -0.457 41.605 42.059 0.006 0.000 0.903 455 L HN 0.355 nan 8.230 nan 0.000 0.435 456 E N 0.014 120.213 120.200 -0.003 0.000 2.250 456 E HA 0.053 4.403 4.350 0.000 0.000 0.192 456 E C 1.170 177.766 176.600 -0.006 0.000 0.986 456 E CA 0.334 56.730 56.400 -0.007 0.000 0.849 456 E CB 0.118 29.810 29.700 -0.014 0.000 0.797 456 E HN 0.433 nan 8.360 nan 0.000 0.482 457 A N 0.000 122.818 122.820 -0.004 0.000 2.254 457 A HA 0.000 4.320 4.320 0.000 0.000 0.244 457 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 457 A CB 0.000 19.002 19.000 0.003 0.000 0.831 457 A HN 0.000 nan 8.150 nan 0.000 0.486