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 3fal_1_C 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 LRSIGLKCLX XXXXXXXXXX XXXXXTFLME MLEA 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 0.000 174.604 174.600 0.006 0.000 1.055 225 S CA 0.000 58.201 58.200 0.001 0.000 1.107 225 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 226 A N 2.013 124.836 122.820 0.006 0.000 1.883 226 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 226 A C 1.865 179.463 177.584 0.024 0.000 1.186 226 A CA 2.081 54.125 52.037 0.013 0.000 0.624 226 A CB -0.717 18.289 19.000 0.011 0.000 0.822 226 A HN 0.675 nan 8.150 nan 0.000 0.444 227 N N -0.599 118.115 118.700 0.023 0.000 2.309 227 N HA -0.148 4.592 4.740 -0.000 0.000 0.182 227 N C 1.625 177.150 175.510 0.025 0.000 1.018 227 N CA 1.281 54.347 53.050 0.027 0.000 0.876 227 N CB -0.082 38.418 38.487 0.021 0.000 0.972 227 N HN 0.667 nan 8.380 nan 0.000 0.434 228 E N 0.013 120.226 120.200 0.022 0.000 2.152 228 E HA -0.110 4.240 4.350 -0.000 0.000 0.192 228 E C 0.741 177.375 176.600 0.056 0.000 0.983 228 E CA 0.739 57.155 56.400 0.026 0.000 0.818 228 E CB 0.141 29.852 29.700 0.017 0.000 0.758 228 E HN 0.323 nan 8.360 nan 0.000 0.467 229 D N -0.375 120.061 120.400 0.060 0.000 2.317 229 D HA -0.028 4.612 4.640 -0.000 0.000 0.211 229 D C 0.274 176.688 176.300 0.189 0.000 0.966 229 D CA 0.709 54.767 54.000 0.096 0.000 0.876 229 D CB 0.420 41.232 40.800 0.019 0.000 0.927 229 D HN 0.057 nan 8.370 nan 0.000 0.519 230 M N -0.283 119.386 119.600 0.115 0.000 4.182 230 M HA 0.242 4.722 4.480 -0.000 0.000 0.491 230 M C -2.898 173.427 176.300 0.043 0.000 2.033 230 M CA -1.694 53.668 55.300 0.103 0.000 0.520 230 M CB 1.549 34.212 32.600 0.104 0.000 2.124 230 M HN -0.377 nan 8.290 nan 0.000 0.543 231 P HA 0.051 nan 4.420 nan 0.000 0.261 231 P C 1.151 178.436 177.300 -0.025 0.000 1.203 231 P CA 0.062 63.157 63.100 -0.009 0.000 0.767 231 P CB 0.777 32.461 31.700 -0.026 0.000 0.785 232 V N 3.648 123.548 119.914 -0.023 0.000 2.469 232 V HA -0.264 3.856 4.120 -0.000 0.000 0.251 232 V C 1.869 177.917 176.094 -0.076 0.000 1.064 232 V CA 1.999 64.256 62.300 -0.073 0.000 1.066 232 V CB -0.779 30.984 31.823 -0.099 0.000 0.667 232 V HN 0.525 nan 8.190 nan 0.000 0.461 233 E N -0.456 119.722 120.200 -0.037 0.000 2.051 233 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 233 E C 2.489 179.067 176.600 -0.037 0.000 0.991 233 E CA 1.011 57.395 56.400 -0.026 0.000 0.799 233 E CB -0.267 29.427 29.700 -0.011 0.000 0.748 233 E HN 0.331 nan 8.360 nan 0.000 0.449 234 R N 0.231 120.701 120.500 -0.050 0.000 2.096 234 R HA -0.074 4.266 4.340 -0.000 0.000 0.235 234 R C 2.361 178.610 176.300 -0.084 0.000 1.127 234 R CA 0.994 57.053 56.100 -0.069 0.000 0.968 234 R CB -0.507 29.739 30.300 -0.089 0.000 0.861 234 R HN 0.293 nan 8.270 nan 0.000 0.440 235 I N 0.751 121.273 120.570 -0.080 0.000 2.226 235 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 235 I C 2.565 178.666 176.117 -0.026 0.000 1.100 235 I CA 0.921 62.175 61.300 -0.076 0.000 1.374 235 I CB -0.255 37.714 38.000 -0.052 0.000 1.057 235 I HN 0.161 nan 8.210 nan 0.000 0.413 236 L N 0.565 121.767 121.223 -0.035 0.000 2.012 236 L HA -0.240 4.099 4.340 -0.000 0.000 0.210 236 L C 2.721 179.599 176.870 0.014 0.000 1.073 236 L CA 1.792 56.626 54.840 -0.011 0.000 0.748 236 L CB -0.506 41.540 42.059 -0.021 0.000 0.891 236 L HN 0.295 nan 8.230 nan 0.000 0.431 237 E N 0.148 120.346 120.200 -0.004 0.000 2.058 237 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 237 E C 2.142 178.751 176.600 0.015 0.000 0.997 237 E CA 1.364 57.766 56.400 0.003 0.000 0.801 237 E CB -0.424 29.268 29.700 -0.014 0.000 0.746 237 E HN 0.575 nan 8.360 nan 0.000 0.450 238 A N 1.984 124.792 122.820 -0.020 0.000 1.884 238 A HA -0.262 4.057 4.320 -0.000 0.000 0.219 238 A C 2.076 179.801 177.584 0.235 0.000 1.197 238 A CA 1.925 53.949 52.037 -0.021 0.000 0.637 238 A CB -0.453 18.358 19.000 -0.315 0.000 0.827 238 A HN 0.157 nan 8.150 nan 0.000 0.450 239 E N -0.609 119.739 120.200 0.247 0.000 2.072 239 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 239 E C 2.003 178.665 176.600 0.103 0.000 0.985 239 E CA 0.889 57.405 56.400 0.194 0.000 0.801 239 E CB -0.426 29.331 29.700 0.096 0.000 0.750 239 E HN 0.446 nan 8.360 nan 0.000 0.452 240 L N 0.926 122.196 121.223 0.078 0.000 2.046 240 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 240 L C 2.390 179.300 176.870 0.065 0.000 1.077 240 L CA 1.655 56.531 54.840 0.061 0.000 0.747 240 L CB -1.455 40.633 42.059 0.048 0.000 0.896 240 L HN 0.028 nan 8.230 nan 0.000 0.432 241 A N -0.908 121.956 122.820 0.073 0.000 2.125 241 A HA 0.024 4.344 4.320 -0.000 0.000 0.219 241 A C 1.143 178.780 177.584 0.089 0.000 1.156 241 A CA 1.340 53.421 52.037 0.074 0.000 0.671 241 A CB -0.780 18.259 19.000 0.065 0.000 0.794 241 A HN 0.254 nan 8.150 nan 0.000 0.459 264 P HA -0.087 nan 4.420 nan 0.000 0.215 264 P C 1.815 179.093 177.300 -0.037 0.000 1.157 264 P CA 0.762 63.833 63.100 -0.048 0.000 0.868 264 P CB 0.297 31.940 31.700 -0.096 0.000 0.788 265 V N -0.222 119.672 119.914 -0.033 0.000 2.255 265 V HA -0.282 3.838 4.120 -0.000 0.000 0.247 265 V C 2.422 178.511 176.094 -0.008 0.000 1.051 265 V CA 2.701 64.992 62.300 -0.016 0.000 1.018 265 V CB -1.834 29.983 31.823 -0.010 0.000 0.641 265 V HN 0.196 nan 8.190 nan 0.000 0.445 266 T N 0.370 114.920 114.554 -0.007 0.000 2.665 266 T HA -0.219 4.131 4.350 -0.000 0.000 0.268 266 T C 1.798 176.495 174.700 -0.004 0.000 1.035 266 T CA 1.829 63.928 62.100 -0.001 0.000 1.151 266 T CB -0.436 68.431 68.868 -0.001 0.000 0.862 266 T HN 0.464 nan 8.240 nan 0.000 0.438 267 N N 0.869 119.563 118.700 -0.010 0.000 2.223 267 N HA 0.026 4.766 4.740 -0.000 0.000 0.185 267 N C 1.890 177.385 175.510 -0.026 0.000 1.016 267 N CA 0.865 53.907 53.050 -0.013 0.000 0.863 267 N CB -0.258 38.222 38.487 -0.012 0.000 0.983 267 N HN 0.429 nan 8.380 nan 0.000 0.429 268 I N 0.449 120.998 120.570 -0.035 0.000 2.233 268 I HA -0.224 3.946 4.170 -0.000 0.000 0.243 268 I C 2.221 178.319 176.117 -0.032 0.000 1.093 268 I CA 0.610 61.870 61.300 -0.066 0.000 1.380 268 I CB -0.341 37.615 38.000 -0.073 0.000 1.067 268 I HN 0.106 nan 8.210 nan 0.000 0.413 269 C N 0.582 119.883 119.300 0.001 0.000 2.398 269 C HA -0.209 4.251 4.460 -0.000 0.000 0.276 269 C C 2.877 177.880 174.990 0.022 0.000 1.222 269 C CA 1.010 60.045 59.018 0.029 0.000 1.746 269 C CB -1.198 26.561 27.740 0.032 0.000 2.039 269 C HN 0.523 nan 8.230 nan 0.000 0.470 270 Q N 0.489 120.295 119.800 0.010 0.000 2.061 270 Q HA -0.193 4.147 4.340 -0.000 0.000 0.204 270 Q C 2.552 178.561 176.000 0.015 0.000 0.984 270 Q CA 1.908 57.718 55.803 0.012 0.000 0.846 270 Q CB -0.387 28.356 28.738 0.009 0.000 0.902 270 Q HN 0.765 nan 8.270 nan 0.000 0.421 271 A N 1.066 123.886 122.820 -0.000 0.000 1.908 271 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 271 A C 2.291 179.887 177.584 0.020 0.000 1.181 271 A CA 1.718 53.753 52.037 -0.003 0.000 0.627 271 A CB -0.830 18.141 19.000 -0.049 0.000 0.818 271 A HN 0.426 nan 8.150 nan 0.000 0.445 272 A N 0.018 122.857 122.820 0.032 0.000 1.877 272 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 272 A C 1.834 179.456 177.584 0.064 0.000 1.186 272 A CA 2.200 54.289 52.037 0.086 0.000 0.620 272 A CB -0.896 18.193 19.000 0.148 0.000 0.822 272 A HN 0.606 nan 8.150 nan 0.000 0.443 273 D N -0.604 119.820 120.400 0.039 0.000 2.106 273 D HA -0.250 4.390 4.640 -0.000 0.000 0.191 273 D C 1.971 178.301 176.300 0.050 0.000 0.997 273 D CA 1.933 55.943 54.000 0.016 0.000 0.834 273 D CB -0.139 40.667 40.800 0.010 0.000 0.956 273 D HN 0.495 nan 8.370 nan 0.000 0.448 274 K N -0.542 119.899 120.400 0.069 0.000 2.113 274 K HA -0.220 4.100 4.320 -0.000 0.000 0.208 274 K C 1.823 178.512 176.600 0.148 0.000 1.047 274 K CA 1.316 57.678 56.287 0.126 0.000 0.928 274 K CB 0.051 32.612 32.500 0.101 0.000 0.716 274 K HN 0.165 nan 8.250 nan 0.000 0.446 275 Q N 0.174 119.996 119.800 0.038 0.000 2.451 275 Q HA -0.007 4.333 4.340 -0.000 0.000 0.206 275 Q C 1.796 177.705 176.000 -0.153 0.000 0.947 275 Q CA 0.239 55.987 55.803 -0.090 0.000 0.937 275 Q CB 0.152 28.860 28.738 -0.049 0.000 1.025 275 Q HN 0.241 nan 8.270 nan 0.000 0.511 276 L N 0.468 121.667 121.223 -0.039 0.000 2.013 276 L HA -0.196 4.144 4.340 -0.000 0.000 0.212 276 L C 2.108 178.951 176.870 -0.045 0.000 1.073 276 L CA 1.785 56.596 54.840 -0.048 0.000 0.753 276 L CB -1.436 40.592 42.059 -0.051 0.000 0.890 276 L HN 0.336 nan 8.230 nan 0.000 0.432 277 F N -0.390 119.557 119.950 -0.005 0.000 2.307 277 F HA -0.166 4.361 4.527 -0.000 0.000 0.301 277 F C 2.278 178.097 175.800 0.032 0.000 1.076 277 F CA 1.304 59.309 58.000 0.009 0.000 1.383 277 F CB -1.801 37.203 39.000 0.007 0.000 1.055 277 F HN 0.174 nan 8.300 nan 0.000 0.526 278 T N -2.315 111.696 114.554 -0.905 0.000 3.085 278 T HA 0.010 4.360 4.350 -0.000 0.000 0.263 278 T C 1.632 176.229 174.700 -0.173 0.000 1.127 278 T CA 0.580 62.278 62.100 -0.670 0.000 1.103 278 T CB -0.509 67.945 68.868 -0.689 0.000 0.921 278 T HN 0.234 nan 8.240 nan 0.000 0.510 279 L N 2.396 123.559 121.223 -0.101 0.000 1.994 279 L HA 0.020 4.360 4.340 -0.000 0.000 0.208 279 L C 3.062 179.991 176.870 0.099 0.000 1.071 279 L CA 1.527 56.387 54.840 0.033 0.000 0.745 279 L CB -1.378 40.707 42.059 0.042 0.000 0.892 279 L HN 0.424 nan 8.230 nan 0.000 0.431 280 V N -3.030 116.932 119.914 0.081 0.000 2.427 280 V HA -0.174 3.946 4.120 -0.000 0.000 0.248 280 V C 2.381 178.522 176.094 0.078 0.000 1.051 280 V CA 1.570 63.927 62.300 0.095 0.000 1.048 280 V CB -0.760 31.136 31.823 0.123 0.000 0.666 280 V HN 0.324 nan 8.190 nan 0.000 0.456 281 E N 0.004 120.264 120.200 0.099 0.000 2.072 281 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 281 E C 1.701 178.342 176.600 0.070 0.000 0.985 281 E CA 1.721 58.181 56.400 0.100 0.000 0.801 281 E CB -0.529 29.265 29.700 0.157 0.000 0.750 281 E HN 0.821 nan 8.360 nan 0.000 0.452 282 W N 0.773 122.004 121.300 -0.115 0.000 2.355 282 W HA -0.117 4.543 4.660 -0.000 0.000 0.309 282 W C 2.137 178.527 176.519 -0.216 0.000 1.206 282 W CA 2.469 59.723 57.345 -0.152 0.000 1.284 282 W CB -0.659 28.695 29.460 -0.177 0.000 1.145 282 W HN 0.094 nan 8.180 nan 0.000 0.502 283 A N 1.391 123.986 122.820 -0.375 0.000 1.902 283 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 283 A C 1.950 179.114 177.584 -0.699 0.000 1.181 283 A CA 2.367 53.805 52.037 -0.999 0.000 0.623 283 A CB -1.068 17.205 19.000 -1.211 0.000 0.818 283 A HN 0.536 nan 8.150 nan 0.000 0.443 284 K N -0.535 119.734 120.400 -0.218 0.000 2.280 284 K HA -0.093 4.227 4.320 -0.000 0.000 0.202 284 K C 1.735 178.289 176.600 -0.077 0.000 1.047 284 K CA 1.517 57.823 56.287 0.032 0.000 0.942 284 K CB -0.196 32.351 32.500 0.078 0.000 0.739 284 K HN 0.383 nan 8.250 nan 0.000 0.457 285 R N 0.391 120.756 120.500 -0.226 0.000 2.276 285 R HA 0.189 4.529 4.340 -0.000 0.000 0.196 285 R C 0.059 176.188 176.300 -0.285 0.000 0.961 285 R CA -0.120 55.850 56.100 -0.216 0.000 1.024 285 R CB 0.204 30.391 30.300 -0.188 0.000 0.940 285 R HN 0.144 nan 8.270 nan 0.000 0.480 286 I N 3.293 123.596 120.570 -0.445 0.000 2.517 286 I HA 0.109 4.279 4.170 -0.000 0.000 0.285 286 I C -2.119 173.922 176.117 -0.127 0.000 1.106 286 I CA -2.830 58.236 61.300 -0.389 0.000 1.402 286 I CB 0.361 37.944 38.000 -0.696 0.000 1.399 286 I HN -0.273 nan 8.210 nan 0.000 0.535 287 P HA 0.013 nan 4.420 nan 0.000 0.264 287 P C 0.225 177.460 177.300 -0.109 0.000 1.183 287 P CA 0.673 63.617 63.100 -0.259 0.000 0.763 287 P CB 0.192 31.670 31.700 -0.369 0.000 0.807 288 H N -0.377 118.749 119.070 0.093 0.000 4.339 288 H HA -0.233 4.323 4.556 -0.000 0.000 0.128 288 H C 1.123 176.533 175.328 0.136 0.000 0.719 288 H CA 1.439 57.524 56.048 0.063 0.000 1.252 288 H CB -2.181 27.564 29.762 -0.028 0.000 0.741 288 H HN 0.502 nan 8.280 nan 0.000 0.528 289 F N 2.036 122.114 119.950 0.214 0.000 2.134 289 F HA -0.103 4.424 4.527 -0.000 0.000 0.299 289 F C 2.367 178.228 175.800 0.101 0.000 1.097 289 F CA 2.000 60.142 58.000 0.236 0.000 1.264 289 F CB -0.167 38.901 39.000 0.113 0.000 1.001 289 F HN 0.052 nan 8.300 nan 0.000 0.479 290 S N -0.075 115.675 115.700 0.083 0.000 2.469 290 S HA -0.163 4.306 4.470 -0.000 0.000 0.238 290 S C 1.627 176.177 174.600 -0.083 0.000 0.998 290 S CA 1.211 59.389 58.200 -0.038 0.000 0.957 290 S CB -0.421 62.817 63.200 0.064 0.000 0.764 290 S HN 0.530 nan 8.310 nan 0.000 0.514 291 E N 0.421 120.597 120.200 -0.039 0.000 2.358 291 E HA 0.083 4.433 4.350 -0.000 0.000 0.195 291 E C -0.024 176.526 176.600 -0.084 0.000 1.010 291 E CA 0.066 56.445 56.400 -0.036 0.000 0.856 291 E CB 0.024 29.737 29.700 0.021 0.000 0.795 291 E HN 0.442 nan 8.360 nan 0.000 0.504 292 L N 2.220 123.350 121.223 -0.155 0.000 2.461 292 L HA 0.118 4.458 4.340 -0.000 0.000 0.272 292 L C -2.069 174.703 176.870 -0.163 0.000 1.197 292 L CA -2.018 52.720 54.840 -0.171 0.000 0.836 292 L CB -0.170 41.743 42.059 -0.243 0.000 1.105 292 L HN -0.203 nan 8.230 nan 0.000 0.477 293 P HA -0.046 nan 4.420 nan 0.000 0.264 293 P C 0.856 178.098 177.300 -0.097 0.000 1.183 293 P CA 0.147 63.198 63.100 -0.082 0.000 0.763 293 P CB 0.453 32.120 31.700 -0.054 0.000 0.807 294 L N 1.640 122.819 121.223 -0.074 0.000 2.137 294 L HA -0.253 4.087 4.340 -0.000 0.000 0.213 294 L C 1.641 178.488 176.870 -0.037 0.000 1.085 294 L CA 1.637 56.440 54.840 -0.061 0.000 0.760 294 L CB -0.583 41.459 42.059 -0.029 0.000 0.893 294 L HN 0.412 nan 8.230 nan 0.000 0.434 295 D N -0.168 120.216 120.400 -0.026 0.000 2.144 295 D HA -0.157 4.483 4.640 -0.000 0.000 0.200 295 D C 1.801 178.103 176.300 0.003 0.000 0.978 295 D CA 1.118 55.115 54.000 -0.005 0.000 0.833 295 D CB -0.120 40.678 40.800 -0.003 0.000 0.961 295 D HN 0.330 nan 8.370 nan 0.000 0.470 296 D N 0.483 120.873 120.400 -0.017 0.000 2.183 296 D HA -0.089 4.551 4.640 -0.000 0.000 0.203 296 D C 2.103 178.413 176.300 0.017 0.000 0.969 296 D CA 0.535 54.536 54.000 0.002 0.000 0.842 296 D CB -0.176 40.614 40.800 -0.017 0.000 0.957 296 D HN 0.369 nan 8.370 nan 0.000 0.484 297 Q N 0.444 120.202 119.800 -0.070 0.000 2.061 297 Q HA -0.103 4.237 4.340 -0.000 0.000 0.204 297 Q C 2.422 178.538 176.000 0.194 0.000 0.984 297 Q CA 0.949 56.723 55.803 -0.048 0.000 0.846 297 Q CB -0.110 28.470 28.738 -0.264 0.000 0.902 297 Q HN 0.141 nan 8.270 nan 0.000 0.421 298 V N 1.068 121.049 119.914 0.112 0.000 2.287 298 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 298 V C 2.181 178.350 176.094 0.124 0.000 1.053 298 V CA 1.717 64.086 62.300 0.116 0.000 1.027 298 V CB -0.453 31.410 31.823 0.067 0.000 0.646 298 V HN 0.313 nan 8.190 nan 0.000 0.447 299 I N -0.571 120.061 120.570 0.104 0.000 2.163 299 I HA -0.275 3.895 4.170 -0.000 0.000 0.243 299 I C 2.312 178.514 176.117 0.143 0.000 1.085 299 I CA 1.606 62.971 61.300 0.107 0.000 1.347 299 I CB -0.320 37.729 38.000 0.081 0.000 1.044 299 I HN 0.241 nan 8.210 nan 0.000 0.408 300 L N -0.157 121.173 121.223 0.179 0.000 2.042 300 L HA -0.258 4.082 4.340 -0.000 0.000 0.210 300 L C 2.499 179.489 176.870 0.199 0.000 1.076 300 L CA 1.514 56.481 54.840 0.212 0.000 0.749 300 L CB -0.618 41.632 42.059 0.319 0.000 0.893 300 L HN 0.304 nan 8.230 nan 0.000 0.432 301 L N -0.811 120.547 121.223 0.224 0.000 2.109 301 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 301 L C 2.814 179.833 176.870 0.249 0.000 1.086 301 L CA 0.884 55.848 54.840 0.208 0.000 0.760 301 L CB -0.434 41.742 42.059 0.194 0.000 0.910 301 L HN 0.211 nan 8.230 nan 0.000 0.437 302 R N 0.350 120.979 120.500 0.214 0.000 2.091 302 R HA -0.192 4.148 4.340 -0.000 0.000 0.238 302 R C 2.261 178.766 176.300 0.341 0.000 1.136 302 R CA 1.551 57.806 56.100 0.259 0.000 0.959 302 R CB -0.189 30.204 30.300 0.156 0.000 0.856 302 R HN 0.351 nan 8.270 nan 0.000 0.437 303 A N -0.465 122.477 122.820 0.203 0.000 1.929 303 A HA 0.018 4.338 4.320 -0.000 0.000 0.216 303 A C 2.141 179.755 177.584 0.050 0.000 1.176 303 A CA 1.429 53.539 52.037 0.123 0.000 0.628 303 A CB -0.581 18.474 19.000 0.092 0.000 0.816 303 A HN 0.544 nan 8.150 nan 0.000 0.444 304 G N -1.050 107.793 108.800 0.072 0.000 2.838 304 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.210 304 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.210 304 G C 1.339 176.183 174.900 -0.094 0.000 1.153 304 G CA 0.554 45.641 45.100 -0.022 0.000 0.778 304 G HN 0.781 nan 8.290 nan 0.000 0.539 305 W N 3.154 124.435 121.300 -0.032 0.000 2.338 305 W HA -0.209 4.451 4.660 0.000 0.000 0.304 305 W C 1.645 178.122 176.519 -0.069 0.000 1.212 305 W CA 1.209 58.522 57.345 -0.054 0.000 1.264 305 W CB -0.956 28.488 29.460 -0.026 0.000 1.142 305 W HN 0.307 nan 8.180 nan 0.000 0.512 306 N N 1.391 119.307 118.700 -1.306 0.000 2.142 306 N HA -0.227 4.513 4.740 -0.000 0.000 0.186 306 N C 1.499 176.711 175.510 -0.497 0.000 1.023 306 N CA 1.762 54.137 53.050 -1.125 0.000 0.852 306 N CB -1.139 36.496 38.487 -1.419 0.000 0.998 306 N HN 0.384 nan 8.380 nan 0.000 0.424 307 E N 0.717 120.667 120.200 -0.416 0.000 2.110 307 E HA -0.035 4.315 4.350 -0.000 0.000 0.193 307 E C 2.202 178.633 176.600 -0.282 0.000 0.988 307 E CA 0.756 56.981 56.400 -0.292 0.000 0.804 307 E CB -0.064 29.500 29.700 -0.226 0.000 0.745 307 E HN 0.341 nan 8.360 nan 0.000 0.458 308 L N 0.149 121.212 121.223 -0.268 0.000 2.046 308 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 308 L C 2.277 178.952 176.870 -0.324 0.000 1.077 308 L CA 0.558 55.201 54.840 -0.328 0.000 0.747 308 L CB -0.278 41.583 42.059 -0.331 0.000 0.896 308 L HN 0.185 nan 8.230 nan 0.000 0.432 309 L N -0.434 120.669 121.223 -0.200 0.000 2.056 309 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 309 L C 2.316 179.077 176.870 -0.181 0.000 1.078 309 L CA 1.663 56.444 54.840 -0.098 0.000 0.749 309 L CB -0.531 41.583 42.059 0.093 0.000 0.901 309 L HN 0.107 nan 8.230 nan 0.000 0.433 310 I N -0.830 119.561 120.570 -0.300 0.000 2.179 310 I HA -0.329 3.841 4.170 -0.000 0.000 0.242 310 I C 2.588 178.212 176.117 -0.822 0.000 1.088 310 I CA 1.262 62.156 61.300 -0.676 0.000 1.357 310 I CB -0.526 37.237 38.000 -0.395 0.000 1.051 310 I HN 0.223 nan 8.210 nan 0.000 0.409 311 A N -0.078 122.448 122.820 -0.489 0.000 1.917 311 A HA -0.251 4.069 4.320 -0.000 0.000 0.219 311 A C 2.483 179.842 177.584 -0.376 0.000 1.182 311 A CA 2.523 54.323 52.037 -0.395 0.000 0.633 311 A CB -0.827 17.984 19.000 -0.315 0.000 0.819 311 A HN 0.409 nan 8.150 nan 0.000 0.448 312 S N -0.615 114.868 115.700 -0.361 0.000 2.357 312 S HA -0.072 4.398 4.470 -0.000 0.000 0.221 312 S C 1.657 176.183 174.600 -0.123 0.000 1.031 312 S CA 1.530 59.594 58.200 -0.227 0.000 0.982 312 S CB -0.553 62.515 63.200 -0.220 0.000 0.853 312 S HN 0.846 nan 8.310 nan 0.000 0.458 313 F N 2.072 121.964 119.950 -0.098 0.000 2.325 313 F HA 0.152 4.679 4.527 -0.000 0.000 0.299 313 F C 2.046 177.791 175.800 -0.091 0.000 1.090 313 F CA 0.590 58.538 58.000 -0.086 0.000 1.392 313 F CB -1.199 37.751 39.000 -0.084 0.000 1.053 313 F HN -0.005 nan 8.300 nan 0.000 0.521 314 S N 0.156 115.575 115.700 -0.468 0.000 2.348 314 S HA -0.256 4.214 4.470 -0.000 0.000 0.221 314 S C 2.044 176.583 174.600 -0.101 0.000 1.033 314 S CA 1.453 59.494 58.200 -0.266 0.000 1.010 314 S CB -0.983 61.978 63.200 -0.398 0.000 0.891 314 S HN 0.654 nan 8.310 nan 0.000 0.442 315 H N 1.543 120.509 119.070 -0.173 0.000 2.387 315 H HA -0.022 4.534 4.556 -0.000 0.000 0.299 315 H C 2.468 177.761 175.328 -0.059 0.000 1.099 315 H CA 1.587 57.571 56.048 -0.107 0.000 1.315 315 H CB -0.085 29.611 29.762 -0.110 0.000 1.380 315 H HN 0.251 nan 8.280 nan 0.000 0.513 316 R N 0.310 120.792 120.500 -0.031 0.000 2.152 316 R HA -0.049 4.291 4.340 -0.000 0.000 0.232 316 R C 1.513 177.765 176.300 -0.080 0.000 1.117 316 R CA 1.229 57.300 56.100 -0.049 0.000 0.981 316 R CB 0.075 30.388 30.300 0.021 0.000 0.870 316 R HN 0.115 nan 8.270 nan 0.000 0.451 317 S N 0.435 116.100 115.700 -0.059 0.000 2.631 317 S HA 0.111 4.581 4.470 -0.000 0.000 0.217 317 S C 1.426 175.982 174.600 -0.072 0.000 0.958 317 S CA -0.111 58.059 58.200 -0.049 0.000 0.920 317 S CB 0.041 63.243 63.200 0.002 0.000 0.776 317 S HN 0.288 nan 8.310 nan 0.000 0.517 318 I N 1.646 122.140 120.570 -0.127 0.000 2.264 318 I HA -0.263 3.907 4.170 -0.000 0.000 0.248 318 I C 2.566 178.645 176.117 -0.064 0.000 1.111 318 I CA 1.288 62.515 61.300 -0.121 0.000 1.382 318 I CB -0.241 37.637 38.000 -0.203 0.000 1.060 318 I HN 0.354 nan 8.210 nan 0.000 0.418 319 A N 0.077 122.867 122.820 -0.050 0.000 2.016 319 A HA -0.004 4.316 4.320 -0.000 0.000 0.217 319 A C 1.345 178.948 177.584 0.032 0.000 1.162 319 A CA 0.652 52.685 52.037 -0.006 0.000 0.662 319 A CB -0.609 18.394 19.000 0.004 0.000 0.812 319 A HN 0.245 nan 8.150 nan 0.000 0.450 320 V N -0.350 119.587 119.914 0.037 0.000 2.881 320 V HA 0.359 4.479 4.120 -0.000 0.000 0.303 320 V C -0.010 176.130 176.094 0.078 0.000 1.070 320 V CA -0.547 61.812 62.300 0.098 0.000 1.074 320 V CB 1.075 32.972 31.823 0.123 0.000 1.012 320 V HN 0.325 nan 8.190 nan 0.000 0.482 321 K N 3.563 124.031 120.400 0.114 0.000 2.316 321 K HA 0.296 4.616 4.320 -0.000 0.000 0.267 321 K C -0.482 176.167 176.600 0.081 0.000 1.025 321 K CA -0.229 56.113 56.287 0.092 0.000 0.896 321 K CB 0.238 32.803 32.500 0.108 0.000 1.124 321 K HN 0.976 nan 8.250 nan 0.000 0.451 322 D N 1.941 122.348 120.400 0.011 0.000 2.746 322 D HA -0.170 4.470 4.640 -0.000 0.000 0.236 322 D C -0.092 176.134 176.300 -0.124 0.000 1.129 322 D CA 1.551 55.500 54.000 -0.085 0.000 0.691 322 D CB -0.844 39.854 40.800 -0.169 0.000 1.077 322 D HN 0.867 nan 8.370 nan 0.000 0.432 323 G N -0.890 107.925 108.800 0.026 0.000 2.554 323 G HA2 0.642 4.602 3.960 -0.000 0.000 0.306 323 G HA3 0.642 4.602 3.960 -0.000 0.000 0.306 323 G C -0.941 174.008 174.900 0.081 0.000 1.320 323 G CA -0.365 44.829 45.100 0.157 0.000 0.800 323 G HN 0.338 nan 8.290 nan 0.000 0.481 324 I N -2.047 118.600 120.570 0.129 0.000 2.785 324 I HA 0.864 5.034 4.170 -0.000 0.000 0.302 324 I C -1.321 174.758 176.117 -0.063 0.000 1.069 324 I CA -1.324 59.987 61.300 0.018 0.000 1.045 324 I CB 2.308 40.289 38.000 -0.031 0.000 1.236 324 I HN 0.513 nan 8.210 nan 0.000 0.429 325 L N 5.897 127.046 121.223 -0.124 0.000 2.280 325 L HA 0.554 4.894 4.340 -0.000 0.000 0.287 325 L C -0.709 176.081 176.870 -0.134 0.000 1.023 325 L CA -0.262 54.432 54.840 -0.243 0.000 0.819 325 L CB 0.962 42.838 42.059 -0.305 0.000 1.212 325 L HN 0.620 nan 8.230 nan 0.000 0.420 326 L N 4.444 125.584 121.223 -0.138 0.000 2.466 326 L HA 0.372 4.712 4.340 -0.000 0.000 0.257 326 L C 1.686 178.526 176.870 -0.051 0.000 1.189 326 L CA -0.029 54.741 54.840 -0.116 0.000 0.813 326 L CB 0.492 42.489 42.059 -0.103 0.000 1.118 326 L HN 0.824 nan 8.230 nan 0.000 0.471 327 A N 0.304 123.109 122.820 -0.024 0.000 2.067 327 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 327 A C 1.983 179.578 177.584 0.017 0.000 1.158 327 A CA 1.743 53.784 52.037 0.008 0.000 0.661 327 A CB -0.882 18.130 19.000 0.021 0.000 0.801 327 A HN 0.918 nan 8.150 nan 0.000 0.452 328 T N -4.355 110.204 114.554 0.009 0.000 3.118 328 T HA 0.360 4.710 4.350 -0.000 0.000 0.260 328 T C 1.474 176.189 174.700 0.025 0.000 1.139 328 T CA 1.113 63.225 62.100 0.021 0.000 1.085 328 T CB -0.043 68.835 68.868 0.016 0.000 0.934 328 T HN 1.604 nan 8.240 nan 0.000 0.518 329 G N 0.950 109.759 108.800 0.014 0.000 2.175 329 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.244 329 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.244 329 G C -0.016 174.931 174.900 0.078 0.000 0.982 329 G CA -0.007 45.114 45.100 0.034 0.000 0.641 329 G HN 0.597 nan 8.290 nan 0.000 0.527 330 L N 1.621 122.879 121.223 0.058 0.000 2.439 330 L HA 0.352 4.692 4.340 -0.000 0.000 0.269 330 L C 1.011 177.949 176.870 0.113 0.000 1.179 330 L CA -0.531 54.373 54.840 0.106 0.000 0.828 330 L CB 0.416 42.507 42.059 0.054 0.000 1.106 330 L HN 0.231 nan 8.230 nan 0.000 0.467 331 H N 1.733 120.820 119.070 0.028 0.000 2.483 331 H HA 0.428 4.984 4.556 -0.000 0.000 0.338 331 H C -0.816 174.548 175.328 0.060 0.000 1.152 331 H CA -0.829 55.250 56.048 0.051 0.000 1.264 331 H CB 2.237 32.038 29.762 0.066 0.000 1.510 331 H HN 0.216 nan 8.280 nan 0.000 0.530 332 V N 3.155 123.187 119.914 0.196 0.000 2.483 332 V HA 0.054 4.174 4.120 -0.000 0.000 0.297 332 V C 0.078 176.316 176.094 0.240 0.000 1.027 332 V CA -0.766 61.632 62.300 0.162 0.000 0.855 332 V CB 1.549 33.440 31.823 0.113 0.000 0.995 332 V HN 0.742 nan 8.190 nan 0.000 0.424 333 H N 3.895 123.000 119.070 0.060 0.000 2.488 333 H HA 0.368 4.924 4.556 -0.000 0.000 0.347 333 H C 1.212 176.516 175.328 -0.040 0.000 1.174 333 H CA -0.283 55.815 56.048 0.083 0.000 1.307 333 H CB 1.560 31.353 29.762 0.052 0.000 1.517 333 H HN 0.642 nan 8.280 nan 0.000 0.554 334 R N 2.509 122.812 120.500 -0.328 0.000 2.133 334 R HA -0.244 4.096 4.340 -0.000 0.000 0.245 334 R C 1.722 178.044 176.300 0.037 0.000 1.137 334 R CA 2.619 58.657 56.100 -0.103 0.000 0.947 334 R CB -0.157 30.095 30.300 -0.080 0.000 0.865 334 R HN 0.752 nan 8.270 nan 0.000 0.437 335 N N -0.784 118.124 118.700 0.347 0.000 2.104 335 N HA -0.190 4.550 4.740 -0.000 0.000 0.190 335 N C 1.746 177.308 175.510 0.085 0.000 1.024 335 N CA 1.412 54.608 53.050 0.243 0.000 0.853 335 N CB -0.149 38.477 38.487 0.232 0.000 1.008 335 N HN 0.207 nan 8.380 nan 0.000 0.424 336 S N 0.516 116.233 115.700 0.027 0.000 2.406 336 S HA 0.037 4.507 4.470 -0.000 0.000 0.228 336 S C 1.974 176.462 174.600 -0.186 0.000 1.020 336 S CA 0.809 58.970 58.200 -0.065 0.000 0.965 336 S CB -0.148 63.021 63.200 -0.052 0.000 0.798 336 S HN 0.349 nan 8.310 nan 0.000 0.488 337 A N 1.431 124.010 122.820 -0.401 0.000 1.898 337 A HA -0.066 4.254 4.320 -0.000 0.000 0.216 337 A C 2.134 179.511 177.584 -0.346 0.000 1.181 337 A CA 1.418 53.097 52.037 -0.595 0.000 0.620 337 A CB -1.093 17.054 19.000 -1.422 0.000 0.819 337 A HN 0.733 nan 8.150 nan 0.000 0.442 338 H N 0.007 118.977 119.070 -0.166 0.000 2.326 338 H HA -0.054 4.502 4.556 -0.000 0.000 0.301 338 H C 2.524 177.818 175.328 -0.057 0.000 1.081 338 H CA 1.675 57.679 56.048 -0.074 0.000 1.334 338 H CB -0.286 29.455 29.762 -0.034 0.000 1.385 338 H HN 0.480 nan 8.280 nan 0.000 0.504 339 S N 0.569 116.306 115.700 0.061 0.000 2.420 339 S HA -0.133 4.337 4.470 -0.000 0.000 0.237 339 S C 2.167 176.761 174.600 -0.009 0.000 1.023 339 S CA 0.901 59.113 58.200 0.020 0.000 0.991 339 S CB -0.140 63.063 63.200 0.005 0.000 0.792 339 S HN 0.507 nan 8.310 nan 0.000 0.488 340 A N 0.130 122.923 122.820 -0.045 0.000 2.251 340 A HA 0.521 4.841 4.320 -0.000 0.000 0.209 340 A C 1.609 179.170 177.584 -0.039 0.000 1.187 340 A CA 0.662 52.670 52.037 -0.049 0.000 0.823 340 A CB -0.639 18.315 19.000 -0.076 0.000 0.846 340 A HN 0.885 nan 8.150 nan 0.000 0.486 341 G N -1.099 107.682 108.800 -0.031 0.000 2.143 341 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.248 341 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.248 341 G C 0.736 175.615 174.900 -0.035 0.000 0.991 341 G CA 0.842 45.934 45.100 -0.012 0.000 0.689 341 G HN 1.583 nan 8.290 nan 0.000 0.522 342 V N -2.306 117.555 119.914 -0.088 0.000 3.319 342 V HA 0.643 4.763 4.120 -0.000 0.000 0.317 342 V C 2.098 178.105 176.094 -0.145 0.000 1.411 342 V CA 1.191 63.446 62.300 -0.075 0.000 1.112 342 V CB 0.078 31.882 31.823 -0.032 0.000 1.031 342 V HN 0.789 nan 8.190 nan 0.000 0.448 343 G N 0.980 109.560 108.800 -0.367 0.000 2.462 343 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.220 343 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.220 343 G C 1.533 176.205 174.900 -0.379 0.000 1.121 343 G CA 1.309 45.834 45.100 -0.959 0.000 0.758 343 G HN 0.821 nan 8.290 nan 0.000 0.559 344 A N 0.988 123.761 122.820 -0.079 0.000 1.835 344 A HA 0.011 4.331 4.320 -0.000 0.000 0.215 344 A C 2.313 179.917 177.584 0.034 0.000 1.199 344 A CA 1.400 53.460 52.037 0.040 0.000 0.615 344 A CB -0.486 18.541 19.000 0.044 0.000 0.838 344 A HN 0.287 nan 8.150 nan 0.000 0.444 345 I N -1.604 118.984 120.570 0.030 0.000 2.614 345 I HA -0.129 4.041 4.170 -0.000 0.000 0.258 345 I C 2.089 178.240 176.117 0.057 0.000 1.189 345 I CA 1.187 62.508 61.300 0.035 0.000 1.462 345 I CB -0.551 37.467 38.000 0.031 0.000 1.092 345 I HN 0.434 nan 8.210 nan 0.000 0.442 346 F N 1.690 121.588 119.950 -0.087 0.000 2.163 346 F HA -0.202 4.325 4.527 -0.000 0.000 0.297 346 F C 2.186 177.951 175.800 -0.057 0.000 1.094 346 F CA 1.517 59.470 58.000 -0.080 0.000 1.290 346 F CB -0.104 38.806 39.000 -0.149 0.000 1.017 346 F HN 0.084 nan 8.300 nan 0.000 0.483 347 D N 0.145 120.629 120.400 0.140 0.000 2.117 347 D HA -0.155 4.485 4.640 -0.000 0.000 0.197 347 D C 2.342 178.643 176.300 0.001 0.000 0.987 347 D CA 1.179 55.235 54.000 0.093 0.000 0.829 347 D CB -0.323 40.570 40.800 0.156 0.000 0.961 347 D HN 0.322 nan 8.370 nan 0.000 0.460 348 R N 0.400 120.896 120.500 -0.006 0.000 2.091 348 R HA -0.089 4.251 4.340 -0.000 0.000 0.238 348 R C 2.455 178.706 176.300 -0.083 0.000 1.136 348 R CA 0.725 56.803 56.100 -0.035 0.000 0.959 348 R CB -0.541 29.742 30.300 -0.027 0.000 0.856 348 R HN 0.084 nan 8.270 nan 0.000 0.437 349 V N 1.802 121.641 119.914 -0.125 0.000 2.287 349 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 349 V C 2.377 178.357 176.094 -0.190 0.000 1.053 349 V CA 1.817 64.009 62.300 -0.179 0.000 1.027 349 V CB -0.473 31.217 31.823 -0.222 0.000 0.646 349 V HN 0.274 nan 8.190 nan 0.000 0.447 350 L N 0.072 121.166 121.223 -0.216 0.000 2.017 350 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 350 L C 2.784 179.597 176.870 -0.095 0.000 1.073 350 L CA 2.355 57.099 54.840 -0.160 0.000 0.745 350 L CB -1.009 40.975 42.059 -0.125 0.000 0.894 350 L HN 0.546 nan 8.230 nan 0.000 0.432 351 T N -2.130 112.383 114.554 -0.068 0.000 2.894 351 T HA -0.086 4.264 4.350 -0.000 0.000 0.258 351 T C 1.745 176.411 174.700 -0.056 0.000 1.043 351 T CA 0.762 62.834 62.100 -0.047 0.000 1.141 351 T CB 0.005 68.859 68.868 -0.025 0.000 0.873 351 T HN 0.165 nan 8.240 nan 0.000 0.449 352 E N 0.716 120.875 120.200 -0.068 0.000 2.285 352 E HA 0.194 4.544 4.350 -0.000 0.000 0.194 352 E C 1.915 178.462 176.600 -0.088 0.000 0.997 352 E CA 0.577 56.933 56.400 -0.072 0.000 0.845 352 E CB 0.085 29.741 29.700 -0.073 0.000 0.782 352 E HN 0.575 nan 8.360 nan 0.000 0.491 353 L N -1.322 119.837 121.223 -0.106 0.000 2.862 353 L HA 0.094 4.434 4.340 -0.000 0.000 0.169 353 L C 2.223 179.030 176.870 -0.105 0.000 1.164 353 L CA 0.084 54.852 54.840 -0.121 0.000 0.858 353 L CB -0.657 41.297 42.059 -0.174 0.000 1.329 353 L HN -0.188 nan 8.230 nan 0.000 0.514 354 V N 0.121 119.965 119.914 -0.117 0.000 2.252 354 V HA -0.301 3.819 4.120 -0.000 0.000 0.249 354 V C 2.641 178.693 176.094 -0.070 0.000 1.056 354 V CA 2.437 64.680 62.300 -0.096 0.000 1.022 354 V CB -0.716 31.048 31.823 -0.098 0.000 0.641 354 V HN 0.362 nan 8.190 nan 0.000 0.445 355 S N -0.681 114.981 115.700 -0.063 0.000 2.368 355 S HA -0.182 4.288 4.470 -0.000 0.000 0.225 355 S C 2.034 176.610 174.600 -0.040 0.000 1.030 355 S CA 1.256 59.430 58.200 -0.045 0.000 0.999 355 S CB -0.284 62.893 63.200 -0.037 0.000 0.844 355 S HN 0.490 nan 8.310 nan 0.000 0.459 356 K N 1.210 121.582 120.400 -0.047 0.000 2.057 356 K HA 0.059 4.379 4.320 -0.000 0.000 0.207 356 K C 2.002 178.582 176.600 -0.034 0.000 1.049 356 K CA 1.128 57.390 56.287 -0.043 0.000 0.931 356 K CB -0.587 31.881 32.500 -0.053 0.000 0.714 356 K HN 0.429 nan 8.250 nan 0.000 0.440 357 M N 0.210 119.792 119.600 -0.030 0.000 2.132 357 M HA -0.121 4.359 4.480 -0.000 0.000 0.263 357 M C 2.454 178.751 176.300 -0.006 0.000 1.065 357 M CA 1.429 56.731 55.300 0.003 0.000 1.122 357 M CB -0.282 32.341 32.600 0.038 0.000 1.365 357 M HN 0.095 nan 8.290 nan 0.000 0.411 358 R N 0.851 121.332 120.500 -0.032 0.000 2.082 358 R HA -0.201 4.139 4.340 -0.000 0.000 0.234 358 R C 1.539 177.830 176.300 -0.015 0.000 1.136 358 R CA 2.384 58.465 56.100 -0.031 0.000 0.935 358 R CB -0.385 29.895 30.300 -0.035 0.000 0.842 358 R HN 0.285 nan 8.270 nan 0.000 0.430 359 D N 0.809 121.199 120.400 -0.017 0.000 2.123 359 D HA -0.203 4.437 4.640 -0.000 0.000 0.196 359 D C 1.905 178.198 176.300 -0.012 0.000 0.992 359 D CA 1.973 55.966 54.000 -0.013 0.000 0.833 359 D CB -0.260 40.531 40.800 -0.016 0.000 0.954 359 D HN 0.553 nan 8.370 nan 0.000 0.455 360 M N -0.877 118.711 119.600 -0.020 0.000 2.561 360 M HA 0.128 4.608 4.480 -0.000 0.000 0.238 360 M C -0.229 176.058 176.300 -0.021 0.000 1.131 360 M CA 0.463 55.742 55.300 -0.034 0.000 1.046 360 M CB -0.022 32.543 32.600 -0.059 0.000 1.532 360 M HN -0.231 nan 8.290 nan 0.000 0.497 361 Q N 2.148 121.953 119.800 0.009 0.000 2.435 361 Q HA -0.165 4.175 4.340 -0.000 0.000 0.312 361 Q C -0.050 175.992 176.000 0.069 0.000 1.333 361 Q CA 0.821 56.651 55.803 0.045 0.000 0.883 361 Q CB -1.822 26.957 28.738 0.068 0.000 1.170 361 Q HN 0.846 nan 8.270 nan 0.000 0.443 362 M N 1.547 121.184 119.600 0.062 0.000 2.290 362 M HA 0.014 4.494 4.480 -0.000 0.000 0.356 362 M C 0.385 176.808 176.300 0.205 0.000 1.448 362 M CA 0.582 55.930 55.300 0.081 0.000 0.993 362 M CB 0.438 33.076 32.600 0.063 0.000 1.934 362 M HN 0.243 nan 8.290 nan 0.000 0.461 363 D N 4.847 125.353 120.400 0.178 0.000 2.451 363 D HA 0.244 4.883 4.640 -0.000 0.000 0.259 363 D C 0.238 176.549 176.300 0.019 0.000 1.201 363 D CA -0.421 53.701 54.000 0.204 0.000 1.028 363 D CB 0.591 41.558 40.800 0.280 0.000 1.095 363 D HN 0.575 nan 8.370 nan 0.000 0.539 364 K N -0.730 119.685 120.400 0.025 0.000 2.148 364 K HA -0.053 4.267 4.320 -0.000 0.000 0.204 364 K C 1.934 178.471 176.600 -0.105 0.000 1.050 364 K CA 1.153 57.381 56.287 -0.097 0.000 0.942 364 K CB -0.490 32.019 32.500 0.016 0.000 0.724 364 K HN 0.507 nan 8.250 nan 0.000 0.446 365 T N 1.721 116.231 114.554 -0.074 0.000 2.737 365 T HA -0.106 4.244 4.350 -0.000 0.000 0.265 365 T C 1.748 176.341 174.700 -0.179 0.000 1.038 365 T CA 1.281 63.272 62.100 -0.182 0.000 1.144 365 T CB -0.091 68.528 68.868 -0.414 0.000 0.866 365 T HN 0.345 nan 8.240 nan 0.000 0.434 366 E N 0.758 120.900 120.200 -0.097 0.000 2.051 366 E HA -0.111 4.239 4.350 -0.000 0.000 0.192 366 E C 2.157 178.713 176.600 -0.073 0.000 0.991 366 E CA 0.924 57.308 56.400 -0.027 0.000 0.799 366 E CB -0.317 29.417 29.700 0.057 0.000 0.748 366 E HN 0.228 nan 8.360 nan 0.000 0.449 367 L N 0.876 121.998 121.223 -0.167 0.000 2.012 367 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 367 L C 2.239 179.027 176.870 -0.138 0.000 1.073 367 L CA 2.406 57.105 54.840 -0.234 0.000 0.748 367 L CB -0.938 40.817 42.059 -0.506 0.000 0.891 367 L HN 0.136 nan 8.230 nan 0.000 0.431 368 G N -1.216 107.532 108.800 -0.087 0.000 2.440 368 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.218 368 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.218 368 G C 1.569 176.528 174.900 0.098 0.000 1.154 368 G CA 1.103 46.236 45.100 0.056 0.000 0.767 368 G HN 0.572 nan 8.290 nan 0.000 0.552 369 C N 0.109 119.428 119.300 0.032 0.000 2.429 369 C HA 0.096 4.556 4.460 -0.000 0.000 0.277 369 C C 2.896 177.942 174.990 0.093 0.000 1.262 369 C CA 0.433 59.493 59.018 0.071 0.000 1.733 369 C CB -1.070 26.709 27.740 0.063 0.000 2.010 369 C HN 0.432 nan 8.230 nan 0.000 0.483 370 L N 0.280 121.528 121.223 0.041 0.000 2.046 370 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 370 L C 2.945 179.821 176.870 0.010 0.000 1.077 370 L CA 1.495 56.347 54.840 0.019 0.000 0.747 370 L CB -0.624 41.410 42.059 -0.041 0.000 0.896 370 L HN 0.378 nan 8.230 nan 0.000 0.432 371 R N -0.230 120.264 120.500 -0.010 0.000 2.092 371 R HA -0.099 4.241 4.340 -0.000 0.000 0.231 371 R C 2.354 178.756 176.300 0.170 0.000 1.119 371 R CA 1.228 57.305 56.100 -0.039 0.000 0.970 371 R CB -0.426 29.714 30.300 -0.267 0.000 0.864 371 R HN 0.332 nan 8.270 nan 0.000 0.440 372 A N 1.377 124.333 122.820 0.227 0.000 1.933 372 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 372 A C 2.148 179.768 177.584 0.060 0.000 1.175 372 A CA 1.136 53.224 52.037 0.084 0.000 0.628 372 A CB -0.414 18.622 19.000 0.060 0.000 0.814 372 A HN 0.163 nan 8.150 nan 0.000 0.444 373 I N -0.676 119.977 120.570 0.138 0.000 2.252 373 I HA -0.201 3.969 4.170 -0.000 0.000 0.245 373 I C 2.340 178.530 176.117 0.121 0.000 1.102 373 I CA 0.946 62.350 61.300 0.173 0.000 1.385 373 I CB -0.262 37.868 38.000 0.216 0.000 1.064 373 I HN 0.149 nan 8.210 nan 0.000 0.414 374 V N 0.720 120.669 119.914 0.059 0.000 2.287 374 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 374 V C 2.422 178.531 176.094 0.025 0.000 1.053 374 V CA 1.863 64.174 62.300 0.018 0.000 1.027 374 V CB -0.560 31.235 31.823 -0.048 0.000 0.646 374 V HN 0.365 nan 8.190 nan 0.000 0.447 375 L N -0.447 120.774 121.223 -0.004 0.000 1.990 375 L HA -0.125 4.215 4.340 -0.000 0.000 0.213 375 L C 1.295 178.156 176.870 -0.014 0.000 1.072 375 L CA 1.982 56.779 54.840 -0.071 0.000 0.755 375 L CB -0.590 41.302 42.059 -0.277 0.000 0.889 375 L HN 0.274 nan 8.230 nan 0.000 0.432 376 F N 0.979 120.993 119.950 0.107 0.000 2.666 376 F HA 0.233 4.760 4.527 -0.000 0.000 0.362 376 F C 0.538 176.371 175.800 0.054 0.000 1.190 376 F CA -0.778 57.272 58.000 0.084 0.000 1.328 376 F CB -1.503 37.523 39.000 0.044 0.000 1.682 376 F HN 0.161 nan 8.300 nan 0.000 0.623 377 N N 2.830 121.662 118.700 0.219 0.000 2.462 377 N HA 0.252 4.992 4.740 -0.000 0.000 0.242 377 N C -2.100 173.482 175.510 0.120 0.000 1.010 377 N CA -2.454 50.681 53.050 0.140 0.000 0.939 377 N CB 1.341 39.887 38.487 0.098 0.000 1.127 377 N HN -0.054 nan 8.380 nan 0.000 0.509 378 P HA 0.113 nan 4.420 nan 0.000 0.245 378 P C -0.282 177.051 177.300 0.056 0.000 1.212 378 P CA 0.596 63.737 63.100 0.069 0.000 0.774 378 P CB 0.462 32.189 31.700 0.045 0.000 0.999 379 D N -1.132 119.302 120.400 0.057 0.000 2.349 379 D HA 0.059 4.699 4.640 -0.000 0.000 0.214 379 D C 0.138 176.464 176.300 0.044 0.000 1.063 379 D CA 0.337 54.364 54.000 0.045 0.000 0.847 379 D CB 0.112 40.936 40.800 0.040 0.000 0.933 379 D HN 0.113 nan 8.370 nan 0.000 0.513 380 S N 1.868 117.601 115.700 0.055 0.000 2.549 380 S HA 0.117 4.586 4.470 -0.000 0.000 0.279 380 S C 0.585 175.214 174.600 0.048 0.000 1.321 380 S CA -0.627 57.606 58.200 0.056 0.000 1.054 380 S CB 1.178 64.422 63.200 0.073 0.000 0.899 380 S HN 0.113 nan 8.310 nan 0.000 0.497 381 K N 0.956 121.382 120.400 0.043 0.000 2.326 381 K HA 0.437 4.757 4.320 -0.000 0.000 0.275 381 K C 0.892 177.514 176.600 0.037 0.000 1.018 381 K CA -0.014 56.295 56.287 0.036 0.000 0.962 381 K CB 0.000 32.519 32.500 0.032 0.000 0.953 381 K HN 0.976 nan 8.250 nan 0.000 0.475 382 G N 0.982 109.800 108.800 0.030 0.000 2.132 382 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.234 382 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.234 382 G C -0.480 174.436 174.900 0.027 0.000 0.989 382 G CA -0.382 44.734 45.100 0.027 0.000 0.676 382 G HN 0.438 nan 8.290 nan 0.000 0.522 383 L N 1.787 123.027 121.223 0.028 0.000 2.331 383 L HA 0.596 4.936 4.340 -0.000 0.000 0.278 383 L C 1.972 178.850 176.870 0.014 0.000 1.106 383 L CA 0.920 55.776 54.840 0.027 0.000 0.824 383 L CB 1.367 43.447 42.059 0.035 0.000 1.142 383 L HN 0.488 nan 8.230 nan 0.000 0.443 384 S N 2.978 118.682 115.700 0.006 0.000 2.406 384 S HA -0.066 4.404 4.470 -0.000 0.000 0.228 384 S C 0.737 175.334 174.600 -0.006 0.000 1.020 384 S CA 0.833 59.032 58.200 -0.002 0.000 0.965 384 S CB -0.271 62.923 63.200 -0.009 0.000 0.798 384 S HN 0.755 nan 8.310 nan 0.000 0.488 385 N N 0.621 119.317 118.700 -0.008 0.000 2.653 385 N HA 0.289 5.029 4.740 -0.000 0.000 0.261 385 N C -2.855 172.649 175.510 -0.010 0.000 1.216 385 N CA -1.457 51.585 53.050 -0.013 0.000 0.784 385 N CB 1.554 40.026 38.487 -0.025 0.000 1.327 385 N HN -0.025 nan 8.380 nan 0.000 0.539 386 P HA -0.043 nan 4.420 nan 0.000 0.218 386 P C 1.141 178.435 177.300 -0.009 0.000 1.149 386 P CA 0.855 63.959 63.100 0.007 0.000 0.817 386 P CB 0.277 31.985 31.700 0.014 0.000 0.785 387 A N -0.225 122.583 122.820 -0.020 0.000 2.015 387 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 387 A C 2.295 179.843 177.584 -0.059 0.000 1.163 387 A CA 1.412 53.429 52.037 -0.032 0.000 0.646 387 A CB -1.102 17.881 19.000 -0.029 0.000 0.806 387 A HN 0.168 nan 8.150 nan 0.000 0.448 388 E N -0.308 119.853 120.200 -0.064 0.000 2.028 388 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 388 E C 1.912 178.428 176.600 -0.139 0.000 0.988 388 E CA 1.344 57.685 56.400 -0.099 0.000 0.799 388 E CB -0.087 29.565 29.700 -0.080 0.000 0.755 388 E HN 0.324 nan 8.360 nan 0.000 0.447 389 V N 1.311 121.172 119.914 -0.089 0.000 2.407 389 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 389 V C 2.340 178.360 176.094 -0.124 0.000 1.055 389 V CA 2.178 64.430 62.300 -0.080 0.000 1.049 389 V CB -0.494 31.369 31.823 0.066 0.000 0.662 389 V HN 0.356 nan 8.190 nan 0.000 0.455 390 E N 0.213 120.364 120.200 -0.082 0.000 2.072 390 E HA -0.194 4.156 4.350 -0.000 0.000 0.191 390 E C 2.275 178.783 176.600 -0.153 0.000 0.985 390 E CA 1.205 57.556 56.400 -0.083 0.000 0.801 390 E CB -0.247 29.432 29.700 -0.036 0.000 0.750 390 E HN 0.548 nan 8.360 nan 0.000 0.452 391 A N 1.163 123.889 122.820 -0.156 0.000 1.917 391 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 391 A C 2.198 179.624 177.584 -0.264 0.000 1.182 391 A CA 1.362 53.292 52.037 -0.179 0.000 0.633 391 A CB -0.720 18.183 19.000 -0.161 0.000 0.819 391 A HN 0.329 nan 8.150 nan 0.000 0.448 392 L N -1.194 119.799 121.223 -0.382 0.000 2.056 392 L HA -0.165 4.175 4.340 -0.000 0.000 0.207 392 L C 2.806 179.397 176.870 -0.465 0.000 1.078 392 L CA 1.737 56.222 54.840 -0.592 0.000 0.749 392 L CB -0.468 40.850 42.059 -1.235 0.000 0.901 392 L HN 0.503 nan 8.230 nan 0.000 0.433 393 R N 0.585 120.871 120.500 -0.357 0.000 2.096 393 R HA -0.169 4.171 4.340 -0.000 0.000 0.235 393 R C 1.978 177.887 176.300 -0.652 0.000 1.127 393 R CA 1.482 57.426 56.100 -0.261 0.000 0.968 393 R CB -0.092 30.113 30.300 -0.158 0.000 0.861 393 R HN 0.431 nan 8.270 nan 0.000 0.440 394 E N 0.401 120.253 120.200 -0.580 0.000 2.150 394 E HA -0.169 4.180 4.350 -0.000 0.000 0.193 394 E C 1.866 178.344 176.600 -0.204 0.000 0.985 394 E CA 1.071 57.165 56.400 -0.511 0.000 0.814 394 E CB 0.068 29.665 29.700 -0.172 0.000 0.752 394 E HN 0.368 nan 8.360 nan 0.000 0.466 395 K N 0.481 120.780 120.400 -0.169 0.000 2.211 395 K HA -0.086 4.234 4.320 -0.000 0.000 0.203 395 K C 2.037 178.642 176.600 0.007 0.000 1.050 395 K CA 0.743 56.992 56.287 -0.064 0.000 0.945 395 K CB 0.148 32.601 32.500 -0.077 0.000 0.732 395 K HN -0.029 nan 8.250 nan 0.000 0.451 396 V N 0.339 120.252 119.914 -0.002 0.000 2.453 396 V HA -0.214 3.906 4.120 -0.000 0.000 0.247 396 V C 1.781 178.025 176.094 0.249 0.000 1.048 396 V CA 1.310 63.683 62.300 0.121 0.000 1.049 396 V CB -0.633 31.293 31.823 0.172 0.000 0.672 396 V HN 0.172 nan 8.190 nan 0.000 0.457 397 Y N 1.387 121.787 120.300 0.167 0.000 2.030 397 Y HA -0.271 4.279 4.550 0.000 0.000 0.274 397 Y C 2.709 178.677 175.900 0.113 0.000 1.153 397 Y CA 1.213 59.459 58.100 0.244 0.000 1.115 397 Y CB -1.652 36.942 38.460 0.224 0.000 0.969 397 Y HN 0.216 nan 8.280 nan 0.000 0.488 398 A N -0.818 122.135 122.820 0.223 0.000 1.902 398 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 398 A C 2.641 180.239 177.584 0.023 0.000 1.181 398 A CA 2.285 54.361 52.037 0.064 0.000 0.623 398 A CB -1.197 17.835 19.000 0.053 0.000 0.818 398 A HN 0.437 nan 8.150 nan 0.000 0.443 399 S N -0.830 114.911 115.700 0.069 0.000 2.368 399 S HA -0.130 4.340 4.470 -0.000 0.000 0.224 399 S C 1.952 176.612 174.600 0.099 0.000 1.029 399 S CA 1.471 59.713 58.200 0.071 0.000 0.988 399 S CB -0.447 62.796 63.200 0.072 0.000 0.838 399 S HN 0.471 nan 8.310 nan 0.000 0.462 400 L N 2.117 123.422 121.223 0.138 0.000 2.046 400 L HA 0.022 4.362 4.340 -0.000 0.000 0.208 400 L C 2.328 179.261 176.870 0.104 0.000 1.077 400 L CA 2.563 57.523 54.840 0.200 0.000 0.747 400 L CB -1.146 41.115 42.059 0.337 0.000 0.896 400 L HN 0.537 nan 8.230 nan 0.000 0.432 401 E N -0.654 119.391 120.200 -0.257 0.000 2.047 401 E HA -0.204 4.146 4.350 -0.000 0.000 0.191 401 E C 2.140 178.621 176.600 -0.198 0.000 0.987 401 E CA 1.194 57.197 56.400 -0.661 0.000 0.799 401 E CB -0.231 28.759 29.700 -1.182 0.000 0.752 401 E HN 0.565 nan 8.360 nan 0.000 0.449 402 A N 0.373 123.141 122.820 -0.085 0.000 1.917 402 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 402 A C 2.123 179.766 177.584 0.100 0.000 1.182 402 A CA 1.744 53.784 52.037 0.006 0.000 0.633 402 A CB -1.117 17.893 19.000 0.018 0.000 0.819 402 A HN 0.640 nan 8.150 nan 0.000 0.448 403 Y N -0.085 120.239 120.300 0.041 0.000 2.181 403 Y HA -0.278 4.272 4.550 -0.000 0.000 0.288 403 Y C 2.584 178.596 175.900 0.188 0.000 1.146 403 Y CA 1.692 59.859 58.100 0.112 0.000 1.164 403 Y CB -0.678 37.848 38.460 0.109 0.000 0.982 403 Y HN 0.373 nan 8.280 nan 0.000 0.515 404 C N 0.869 120.312 119.300 0.239 0.000 2.429 404 C HA -0.158 4.302 4.460 -0.000 0.000 0.277 404 C C 2.630 177.693 174.990 0.121 0.000 1.262 404 C CA 1.523 60.675 59.018 0.223 0.000 1.733 404 C CB -0.947 26.939 27.740 0.243 0.000 2.010 404 C HN 0.545 nan 8.230 nan 0.000 0.483 405 K N -0.395 120.040 120.400 0.058 0.000 2.057 405 K HA -0.185 4.135 4.320 -0.000 0.000 0.207 405 K C 1.874 178.476 176.600 0.003 0.000 1.049 405 K CA 1.800 58.105 56.287 0.030 0.000 0.931 405 K CB -0.327 32.179 32.500 0.011 0.000 0.714 405 K HN 0.679 nan 8.250 nan 0.000 0.440 406 H N 1.023 120.034 119.070 -0.098 0.000 2.276 406 H HA -0.072 4.484 4.556 -0.000 0.000 0.301 406 H C 2.042 177.230 175.328 -0.233 0.000 1.073 406 H CA 1.960 57.922 56.048 -0.143 0.000 1.311 406 H CB 0.161 29.840 29.762 -0.140 0.000 1.379 406 H HN -0.110 nan 8.280 nan 0.000 0.494 407 K N -0.661 119.474 120.400 -0.442 0.000 2.155 407 K HA -0.036 4.284 4.320 -0.000 0.000 0.203 407 K C -0.220 175.916 176.600 -0.773 0.000 1.052 407 K CA 1.003 56.860 56.287 -0.715 0.000 0.948 407 K CB 0.194 32.115 32.500 -0.966 0.000 0.728 407 K HN 0.443 nan 8.250 nan 0.000 0.448 408 Y N -0.063 120.118 120.300 -0.197 0.000 2.480 408 Y HA 0.285 4.835 4.550 -0.000 0.000 0.356 408 Y C -2.028 173.825 175.900 -0.079 0.000 0.922 408 Y CA -2.057 55.978 58.100 -0.107 0.000 1.146 408 Y CB 1.149 39.578 38.460 -0.051 0.000 1.185 408 Y HN 0.083 nan 8.280 nan 0.000 0.624 409 P HA -0.179 nan 4.420 nan 0.000 0.221 409 P C 0.300 177.607 177.300 0.012 0.000 1.145 409 P CA 1.448 64.540 63.100 -0.015 0.000 0.795 409 P CB 0.427 32.086 31.700 -0.069 0.000 0.775 410 E N -0.168 120.047 120.200 0.025 0.000 2.435 410 E HA -0.058 4.292 4.350 -0.000 0.000 0.195 410 E C 0.727 177.353 176.600 0.044 0.000 1.029 410 E CA 0.572 56.989 56.400 0.028 0.000 0.865 410 E CB -0.702 29.013 29.700 0.025 0.000 0.833 410 E HN 0.439 nan 8.360 nan 0.000 0.510 411 Q N 1.044 120.887 119.800 0.070 0.000 2.626 411 Q HA 0.223 4.563 4.340 -0.000 0.000 0.239 411 Q C -1.989 174.044 176.000 0.054 0.000 1.101 411 Q CA -1.743 54.093 55.803 0.054 0.000 0.918 411 Q CB 1.101 29.866 28.738 0.044 0.000 1.151 411 Q HN 0.047 nan 8.270 nan 0.000 0.531 412 P HA -0.135 nan 4.420 nan 0.000 0.220 412 P C 1.040 178.377 177.300 0.060 0.000 1.148 412 P CA 0.991 64.119 63.100 0.047 0.000 0.803 412 P CB 0.293 32.013 31.700 0.033 0.000 0.782 413 G N -0.988 107.838 108.800 0.044 0.000 3.141 413 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.218 413 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.218 413 G C 1.505 176.428 174.900 0.038 0.000 1.170 413 G CA -0.214 44.910 45.100 0.039 0.000 0.769 413 G HN 0.162 nan 8.290 nan 0.000 0.546 414 R N -0.341 120.190 120.500 0.051 0.000 2.062 414 R HA -0.079 4.261 4.340 -0.000 0.000 0.231 414 R C 2.076 178.417 176.300 0.070 0.000 1.136 414 R CA 1.249 57.359 56.100 0.017 0.000 0.948 414 R CB -0.466 29.812 30.300 -0.037 0.000 0.845 414 R HN 0.242 nan 8.270 nan 0.000 0.430 415 F N 1.337 121.278 119.950 -0.014 0.000 2.048 415 F HA -0.340 4.187 4.527 -0.000 0.000 0.296 415 F C 2.077 177.863 175.800 -0.025 0.000 1.109 415 F CA 1.994 59.994 58.000 0.001 0.000 1.214 415 F CB -0.982 38.029 39.000 0.019 0.000 0.963 415 F HN 0.181 nan 8.300 nan 0.000 0.491 416 A N -0.326 122.384 122.820 -0.184 0.000 1.940 416 A HA -0.251 4.069 4.320 -0.000 0.000 0.219 416 A C 2.357 179.819 177.584 -0.203 0.000 1.176 416 A CA 1.885 53.755 52.037 -0.278 0.000 0.631 416 A CB -0.890 18.038 19.000 -0.119 0.000 0.814 416 A HN 0.531 nan 8.150 nan 0.000 0.446 417 K N -0.323 120.006 120.400 -0.118 0.000 2.097 417 K HA -0.056 4.264 4.320 -0.000 0.000 0.205 417 K C 1.842 178.374 176.600 -0.113 0.000 1.050 417 K CA 1.170 57.398 56.287 -0.099 0.000 0.938 417 K CB -0.279 32.179 32.500 -0.069 0.000 0.718 417 K HN 0.518 nan 8.250 nan 0.000 0.442 418 L N 0.837 121.988 121.223 -0.119 0.000 2.027 418 L HA -0.195 4.145 4.340 -0.000 0.000 0.206 418 L C 2.401 179.180 176.870 -0.151 0.000 1.074 418 L CA 1.052 55.829 54.840 -0.106 0.000 0.745 418 L CB -0.459 41.574 42.059 -0.043 0.000 0.898 418 L HN 0.197 nan 8.230 nan 0.000 0.433 419 L N -0.717 120.351 121.223 -0.258 0.000 2.083 419 L HA -0.229 4.111 4.340 -0.000 0.000 0.209 419 L C 2.283 179.044 176.870 -0.182 0.000 1.083 419 L CA 0.674 55.356 54.840 -0.264 0.000 0.752 419 L CB -0.470 41.322 42.059 -0.445 0.000 0.899 419 L HN 0.260 nan 8.230 nan 0.000 0.433 420 L N -0.300 120.822 121.223 -0.169 0.000 2.642 420 L HA -0.146 4.194 4.340 -0.000 0.000 0.236 420 L C 2.317 179.127 176.870 -0.101 0.000 1.169 420 L CA 1.303 56.069 54.840 -0.123 0.000 0.851 420 L CB -1.042 40.952 42.059 -0.109 0.000 0.968 420 L HN 0.120 nan 8.230 nan 0.000 0.453 421 R N -1.777 118.661 120.500 -0.103 0.000 2.223 421 R HA 0.071 4.411 4.340 -0.000 0.000 0.198 421 R C 1.829 178.073 176.300 -0.094 0.000 0.984 421 R CA 0.248 56.292 56.100 -0.094 0.000 1.018 421 R CB -0.007 30.237 30.300 -0.093 0.000 0.945 421 R HN 0.082 nan 8.270 nan 0.000 0.479 422 L N 0.621 121.789 121.223 -0.091 0.000 2.083 422 L HA -0.040 4.300 4.340 -0.000 0.000 0.209 422 L C -0.881 175.944 176.870 -0.074 0.000 1.083 422 L CA 1.865 56.658 54.840 -0.079 0.000 0.752 422 L CB -1.458 40.565 42.059 -0.061 0.000 0.899 422 L HN 0.069 nan 8.230 nan 0.000 0.433 423 P HA -0.094 nan 4.420 nan 0.000 0.216 423 P C 1.658 178.919 177.300 -0.065 0.000 1.153 423 P CA 1.725 64.788 63.100 -0.061 0.000 0.848 423 P CB 0.011 31.676 31.700 -0.058 0.000 0.787 424 A N -0.510 122.268 122.820 -0.071 0.000 1.902 424 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 424 A C 2.132 179.663 177.584 -0.089 0.000 1.181 424 A CA 1.448 53.441 52.037 -0.074 0.000 0.623 424 A CB -1.678 17.277 19.000 -0.075 0.000 0.818 424 A HN 0.148 nan 8.150 nan 0.000 0.443 425 L N -0.129 121.032 121.223 -0.102 0.000 2.017 425 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 425 L C 2.401 179.201 176.870 -0.117 0.000 1.073 425 L CA 2.577 57.342 54.840 -0.125 0.000 0.745 425 L CB -0.719 41.257 42.059 -0.137 0.000 0.894 425 L HN 0.428 nan 8.230 nan 0.000 0.432 426 R N -0.570 119.874 120.500 -0.095 0.000 2.083 426 R HA -0.127 4.213 4.340 -0.000 0.000 0.237 426 R C 2.287 178.539 176.300 -0.080 0.000 1.137 426 R CA 2.077 58.126 56.100 -0.085 0.000 0.951 426 R CB -0.822 29.440 30.300 -0.062 0.000 0.851 426 R HN 0.460 nan 8.270 nan 0.000 0.434 427 S N -0.012 115.647 115.700 -0.069 0.000 2.382 427 S HA -0.060 4.410 4.470 -0.000 0.000 0.228 427 S C 1.890 176.452 174.600 -0.063 0.000 1.027 427 S CA 1.393 59.559 58.200 -0.058 0.000 0.991 427 S CB -0.256 62.916 63.200 -0.048 0.000 0.823 427 S HN 0.294 nan 8.310 nan 0.000 0.469 428 I N 1.404 121.928 120.570 -0.077 0.000 2.179 428 I HA -0.151 4.019 4.170 -0.000 0.000 0.242 428 I C 2.697 178.758 176.117 -0.093 0.000 1.088 428 I CA 1.141 62.393 61.300 -0.080 0.000 1.357 428 I CB -0.877 37.064 38.000 -0.098 0.000 1.051 428 I HN 0.370 nan 8.210 nan 0.000 0.409 429 G N 1.165 109.891 108.800 -0.123 0.000 2.491 429 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.218 429 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.218 429 G C 1.668 176.490 174.900 -0.130 0.000 1.180 429 G CA 0.850 45.855 45.100 -0.158 0.000 0.774 429 G HN 0.285 nan 8.290 nan 0.000 0.562 430 L N -0.055 121.111 121.223 -0.095 0.000 2.042 430 L HA -0.063 4.277 4.340 -0.000 0.000 0.210 430 L C 2.759 179.599 176.870 -0.050 0.000 1.076 430 L CA 1.558 56.358 54.840 -0.067 0.000 0.749 430 L CB -0.300 41.730 42.059 -0.048 0.000 0.893 430 L HN 0.135 nan 8.230 nan 0.000 0.432 431 K N -0.255 120.118 120.400 -0.045 0.000 2.097 431 K HA -0.108 4.212 4.320 -0.000 0.000 0.205 431 K C 2.073 178.659 176.600 -0.022 0.000 1.050 431 K CA 1.414 57.685 56.287 -0.027 0.000 0.938 431 K CB -0.611 31.876 32.500 -0.022 0.000 0.718 431 K HN 0.266 nan 8.250 nan 0.000 0.442 432 C N 0.674 119.951 119.300 -0.038 0.000 2.419 432 C HA 0.049 4.509 4.460 -0.000 0.000 0.281 432 C C 1.162 176.141 174.990 -0.018 0.000 1.336 432 C CA -0.215 58.787 59.018 -0.026 0.000 1.770 432 C CB -0.982 26.730 27.740 -0.046 0.000 1.929 432 C HN 0.323 nan 8.230 nan 0.000 0.509 451 F N 1.640 121.588 119.950 -0.003 0.000 2.095 451 F HA 0.081 4.608 4.527 -0.000 0.000 0.298 451 F C 2.319 178.118 175.800 -0.003 0.000 1.104 451 F CA 1.489 59.487 58.000 -0.003 0.000 1.232 451 F CB -0.239 38.759 39.000 -0.004 0.000 0.987 451 F HN 0.297 nan 8.300 nan 0.000 0.475 452 L N -0.298 121.042 121.223 0.196 0.000 2.079 452 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 452 L C 2.287 179.194 176.870 0.061 0.000 1.081 452 L CA 1.619 56.522 54.840 0.105 0.000 0.752 452 L CB -0.707 41.398 42.059 0.077 0.000 0.896 452 L HN 0.199 nan 8.230 nan 0.000 0.433 453 M N -0.019 119.607 119.600 0.044 0.000 2.175 453 M HA -0.070 4.410 4.480 -0.000 0.000 0.264 453 M C 2.226 178.528 176.300 0.003 0.000 1.063 453 M CA 2.167 57.477 55.300 0.015 0.000 1.119 453 M CB -0.776 31.825 32.600 0.002 0.000 1.377 453 M HN 0.375 nan 8.290 nan 0.000 0.415 454 E N 0.122 120.318 120.200 -0.007 0.000 2.038 454 E HA -0.251 4.099 4.350 -0.000 0.000 0.195 454 E C 1.954 178.558 176.600 0.007 0.000 1.000 454 E CA 2.266 58.654 56.400 -0.020 0.000 0.803 454 E CB -1.184 28.486 29.700 -0.051 0.000 0.750 454 E HN 0.738 nan 8.360 nan 0.000 0.448 455 M N -0.579 119.041 119.600 0.032 0.000 2.144 455 M HA -0.112 4.368 4.480 -0.000 0.000 0.260 455 M C 2.451 178.764 176.300 0.021 0.000 1.067 455 M CA 1.177 56.497 55.300 0.033 0.000 1.095 455 M CB -0.194 32.434 32.600 0.047 0.000 1.365 455 M HN 0.315 nan 8.290 nan 0.000 0.406 456 L N 0.778 122.012 121.223 0.018 0.000 1.948 456 L HA -0.175 4.165 4.340 -0.000 0.000 0.212 456 L C 2.886 179.760 176.870 0.007 0.000 1.074 456 L CA 2.752 57.599 54.840 0.012 0.000 0.753 456 L CB -1.662 40.404 42.059 0.012 0.000 0.888 456 L HN 0.360 nan 8.230 nan 0.000 0.432 457 E N -0.336 119.866 120.200 0.002 0.000 2.268 457 E HA 0.130 4.480 4.350 -0.000 0.000 0.195 457 E C 1.264 177.863 176.600 -0.002 0.000 0.995 457 E CA 0.747 57.146 56.400 -0.002 0.000 0.836 457 E CB -0.645 29.051 29.700 -0.007 0.000 0.763 457 E HN 0.633 nan 8.360 nan 0.000 0.491 458 A N 0.000 122.820 122.820 -0.001 0.000 2.254 458 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 458 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 458 A CB 0.000 19.001 19.000 0.001 0.000 0.831 458 A HN 0.000 nan 8.150 nan 0.000 0.486