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 3nsp_1_A DATA FIRST_RESID 263 DATA SEQUENCE DPVTNICQAA DKQLFTLVEW AKRIPHFSEL PLDDQVILLR AGWNELLIAS DATA SEQUENCE FSHRSIAVKD GILLATGLHV HRNSAHSAGV GAIFDRVLTE LVSKMRDMQM DATA SEQUENCE DKTELGCLRA IVLFNPDSKG LSNPAEVEAL REKVYASLEA YCKHKYPEQP DATA SEQUENCE GRFAKLLLRL PALRSIGLKC LEHLFFFKLI GDTPIDTFLM EML 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 263 D HA 0.000 nan 4.640 nan 0.000 0.175 263 D C 0.000 176.175 176.300 -0.209 0.000 2.045 263 D CA 0.000 53.922 54.000 -0.130 0.000 0.868 263 D CB 0.000 40.765 40.800 -0.059 0.000 0.688 264 P HA -0.103 nan 4.420 nan 0.000 0.215 264 P C 1.450 178.626 177.300 -0.207 0.000 1.157 264 P CA 0.545 63.492 63.100 -0.255 0.000 0.863 264 P CB 0.688 32.177 31.700 -0.352 0.000 0.787 265 V N 1.178 120.960 119.914 -0.219 0.000 2.244 265 V HA -0.207 3.913 4.120 -0.001 0.000 0.244 265 V C 3.065 179.098 176.094 -0.102 0.000 1.042 265 V CA 2.798 65.021 62.300 -0.128 0.000 1.006 265 V CB -2.106 29.668 31.823 -0.081 0.000 0.641 265 V HN 0.331 nan 8.190 nan 0.000 0.446 266 T N -0.370 114.126 114.554 -0.096 0.000 2.869 266 T HA -0.315 4.034 4.350 -0.001 0.000 0.270 266 T C 1.809 176.466 174.700 -0.072 0.000 1.082 266 T CA 2.095 64.154 62.100 -0.069 0.000 1.123 266 T CB -0.728 68.104 68.868 -0.060 0.000 0.856 266 T HN 0.516 nan 8.240 nan 0.000 0.499 267 N N 0.744 119.390 118.700 -0.090 0.000 2.270 267 N HA -0.011 4.729 4.740 -0.001 0.000 0.181 267 N C 1.883 177.332 175.510 -0.102 0.000 1.016 267 N CA 1.169 54.168 53.050 -0.085 0.000 0.870 267 N CB -0.275 38.160 38.487 -0.086 0.000 0.979 267 N HN 0.567 nan 8.380 nan 0.000 0.431 268 I N 0.502 120.992 120.570 -0.133 0.000 2.286 268 I HA -0.237 3.933 4.170 -0.001 0.000 0.245 268 I C 2.465 178.512 176.117 -0.117 0.000 1.104 268 I CA 0.509 61.699 61.300 -0.184 0.000 1.397 268 I CB -0.262 37.559 38.000 -0.299 0.000 1.072 268 I HN 0.146 nan 8.210 nan 0.000 0.417 269 C N 0.354 119.615 119.300 -0.065 0.000 2.401 269 C HA -0.225 4.235 4.460 -0.001 0.000 0.276 269 C C 2.817 177.795 174.990 -0.020 0.000 1.233 269 C CA 0.962 59.967 59.018 -0.023 0.000 1.753 269 C CB -1.290 26.442 27.740 -0.014 0.000 2.029 269 C HN 0.529 nan 8.230 nan 0.000 0.478 270 Q N 0.561 120.339 119.800 -0.036 0.000 2.061 270 Q HA -0.184 4.155 4.340 -0.001 0.000 0.204 270 Q C 2.557 178.550 176.000 -0.011 0.000 0.984 270 Q CA 1.943 57.729 55.803 -0.029 0.000 0.846 270 Q CB -0.356 28.359 28.738 -0.039 0.000 0.902 270 Q HN 0.774 nan 8.270 nan 0.000 0.421 271 A N 0.818 123.622 122.820 -0.027 0.000 1.930 271 A HA -0.080 4.239 4.320 -0.001 0.000 0.217 271 A C 2.263 179.889 177.584 0.070 0.000 1.175 271 A CA 1.429 53.464 52.037 -0.003 0.000 0.627 271 A CB -0.691 18.267 19.000 -0.070 0.000 0.815 271 A HN 0.408 nan 8.150 nan 0.000 0.443 272 A N -0.195 122.660 122.820 0.059 0.000 1.933 272 A HA -0.222 4.098 4.320 -0.001 0.000 0.218 272 A C 1.967 179.634 177.584 0.139 0.000 1.175 272 A CA 1.938 54.075 52.037 0.166 0.000 0.628 272 A CB -0.486 18.583 19.000 0.115 0.000 0.814 272 A HN 0.565 nan 8.150 nan 0.000 0.444 273 D N -0.478 119.969 120.400 0.079 0.000 2.123 273 D HA -0.145 4.494 4.640 -0.001 0.000 0.200 273 D C 1.950 178.322 176.300 0.120 0.000 0.976 273 D CA 1.485 55.526 54.000 0.069 0.000 0.831 273 D CB -0.095 40.714 40.800 0.016 0.000 0.974 273 D HN 0.513 nan 8.370 nan 0.000 0.469 274 K N -0.192 120.274 120.400 0.111 0.000 2.002 274 K HA -0.105 4.215 4.320 -0.001 0.000 0.209 274 K C 0.599 177.336 176.600 0.229 0.000 1.048 274 K CA 0.764 57.145 56.287 0.157 0.000 0.930 274 K CB 0.100 32.661 32.500 0.101 0.000 0.714 274 K HN -0.003 nan 8.250 nan 0.000 0.438 275 Q N 0.596 120.523 119.800 0.211 0.000 2.352 275 Q HA 0.052 4.392 4.340 -0.001 0.000 0.260 275 Q C 0.430 176.531 176.000 0.168 0.000 0.976 275 Q CA 0.227 56.155 55.803 0.209 0.000 0.881 275 Q CB 1.368 30.302 28.738 0.327 0.000 1.235 275 Q HN 0.360 nan 8.270 nan 0.000 0.419 276 L N 1.518 122.801 121.223 0.101 0.000 4.383 276 L HA -0.268 4.071 4.340 -0.001 0.000 0.402 276 L C 0.382 177.324 176.870 0.121 0.000 0.803 276 L CA 1.427 56.304 54.840 0.062 0.000 2.175 276 L CB -1.718 40.359 42.059 0.031 0.000 1.434 276 L HN 0.722 nan 8.230 nan 0.000 0.591 277 F N -0.016 119.952 119.950 0.030 0.000 2.315 277 F HA 0.109 4.635 4.527 -0.001 0.000 0.284 277 F C 2.151 177.977 175.800 0.044 0.000 1.049 277 F CA 1.797 59.816 58.000 0.031 0.000 1.323 277 F CB -0.362 38.655 39.000 0.029 0.000 1.113 277 F HN -0.018 nan 8.300 nan 0.000 0.544 278 T N 2.420 116.986 114.554 0.019 0.000 2.699 278 T HA -0.238 4.112 4.350 -0.001 0.000 0.268 278 T C 1.873 176.531 174.700 -0.070 0.000 1.036 278 T CA 1.876 63.942 62.100 -0.058 0.000 1.147 278 T CB -0.707 68.204 68.868 0.071 0.000 0.862 278 T HN 0.259 nan 8.240 nan 0.000 0.446 279 L N 1.095 122.302 121.223 -0.027 0.000 2.046 279 L HA 0.009 4.348 4.340 -0.001 0.000 0.208 279 L C 2.431 179.318 176.870 0.027 0.000 1.077 279 L CA 1.447 56.291 54.840 0.006 0.000 0.747 279 L CB -0.782 41.277 42.059 -0.001 0.000 0.896 279 L HN 0.088 nan 8.230 nan 0.000 0.432 280 V N -0.250 119.619 119.914 -0.075 0.000 2.548 280 V HA -0.170 3.950 4.120 -0.001 0.000 0.249 280 V C 2.602 178.589 176.094 -0.179 0.000 1.055 280 V CA 1.397 63.635 62.300 -0.103 0.000 1.065 280 V CB -0.507 31.269 31.823 -0.078 0.000 0.681 280 V HN 0.456 nan 8.190 nan 0.000 0.462 281 E N -0.905 119.119 120.200 -0.294 0.000 2.058 281 E HA -0.290 4.060 4.350 -0.001 0.000 0.194 281 E C 1.820 178.336 176.600 -0.141 0.000 0.997 281 E CA 1.812 58.050 56.400 -0.269 0.000 0.801 281 E CB -0.408 29.073 29.700 -0.365 0.000 0.746 281 E HN 0.817 nan 8.360 nan 0.000 0.450 282 W N 1.908 123.062 121.300 -0.243 0.000 2.333 282 W HA -0.253 4.408 4.660 0.002 0.000 0.316 282 W C 2.463 178.809 176.519 -0.288 0.000 1.215 282 W CA 2.707 59.919 57.345 -0.221 0.000 1.278 282 W CB -0.530 28.812 29.460 -0.198 0.000 1.154 282 W HN 0.075 nan 8.180 nan 0.000 0.486 283 A N 0.867 123.431 122.820 -0.426 0.000 1.869 283 A HA -0.317 4.002 4.320 -0.001 0.000 0.218 283 A C 2.031 179.115 177.584 -0.834 0.000 1.203 283 A CA 2.556 54.000 52.037 -0.988 0.000 0.638 283 A CB -1.073 17.372 19.000 -0.925 0.000 0.831 283 A HN 0.409 nan 8.150 nan 0.000 0.450 284 K N -0.921 119.251 120.400 -0.379 0.000 2.103 284 K HA -0.124 4.196 4.320 -0.001 0.000 0.207 284 K C 2.019 178.511 176.600 -0.181 0.000 1.048 284 K CA 1.490 57.705 56.287 -0.119 0.000 0.930 284 K CB -0.179 32.293 32.500 -0.047 0.000 0.716 284 K HN 0.384 nan 8.250 nan 0.000 0.444 285 R N 0.442 120.771 120.500 -0.285 0.000 2.339 285 R HA 0.042 4.382 4.340 -0.001 0.000 0.199 285 R C 0.124 176.223 176.300 -0.335 0.000 1.018 285 R CA 0.148 56.093 56.100 -0.257 0.000 1.036 285 R CB 0.095 30.267 30.300 -0.214 0.000 0.899 285 R HN 0.034 nan 8.270 nan 0.000 0.473 286 I N 1.913 122.209 120.570 -0.458 0.000 2.395 286 I HA 0.192 4.361 4.170 -0.001 0.000 0.289 286 I C -2.082 173.936 176.117 -0.165 0.000 1.023 286 I CA -3.729 57.322 61.300 -0.416 0.000 1.350 286 I CB 0.723 38.323 38.000 -0.667 0.000 1.409 286 I HN -0.291 nan 8.210 nan 0.000 0.507 287 P HA 0.152 nan 4.420 nan 0.000 0.268 287 P C -0.104 177.132 177.300 -0.106 0.000 1.204 287 P CA 0.467 63.406 63.100 -0.268 0.000 0.768 287 P CB 0.201 31.640 31.700 -0.434 0.000 0.842 288 H N -0.839 118.287 119.070 0.093 0.000 4.158 288 H HA -0.276 4.279 4.556 -0.001 0.000 0.150 288 H C 0.985 176.426 175.328 0.187 0.000 0.823 288 H CA 0.830 56.935 56.048 0.095 0.000 1.252 288 H CB -2.119 27.664 29.762 0.036 0.000 0.889 288 H HN 0.428 nan 8.280 nan 0.000 0.437 289 F N 1.652 121.738 119.950 0.226 0.000 2.171 289 F HA -0.102 4.425 4.527 -0.000 0.000 0.300 289 F C 2.080 177.930 175.800 0.083 0.000 1.090 289 F CA 1.784 59.892 58.000 0.180 0.000 1.293 289 F CB 0.032 38.981 39.000 -0.085 0.000 1.013 289 F HN 0.056 nan 8.300 nan 0.000 0.486 290 S N -0.202 115.555 115.700 0.094 0.000 2.603 290 S HA -0.046 4.423 4.470 -0.001 0.000 0.220 290 S C 1.446 176.017 174.600 -0.047 0.000 0.967 290 S CA 0.499 58.689 58.200 -0.016 0.000 0.920 290 S CB -0.350 62.887 63.200 0.063 0.000 0.773 290 S HN 0.515 nan 8.310 nan 0.000 0.529 291 E N 0.598 120.791 120.200 -0.011 0.000 2.442 291 E HA 0.127 4.477 4.350 -0.001 0.000 0.195 291 E C -0.113 176.457 176.600 -0.050 0.000 1.030 291 E CA 0.058 56.454 56.400 -0.007 0.000 0.869 291 E CB 0.112 29.838 29.700 0.043 0.000 0.857 291 E HN 0.435 nan 8.360 nan 0.000 0.505 292 L N 2.608 123.770 121.223 -0.101 0.000 2.453 292 L HA 0.208 4.547 4.340 -0.001 0.000 0.261 292 L C -1.940 174.862 176.870 -0.113 0.000 1.179 292 L CA -2.212 52.560 54.840 -0.113 0.000 0.813 292 L CB -0.305 41.663 42.059 -0.151 0.000 1.110 292 L HN -0.146 nan 8.230 nan 0.000 0.466 293 P HA -0.014 nan 4.420 nan 0.000 0.267 293 P C 0.743 177.999 177.300 -0.074 0.000 1.200 293 P CA 0.004 63.067 63.100 -0.061 0.000 0.772 293 P CB 0.732 32.407 31.700 -0.041 0.000 0.855 294 L N 1.400 122.591 121.223 -0.053 0.000 2.127 294 L HA -0.209 4.130 4.340 -0.001 0.000 0.211 294 L C 1.783 178.635 176.870 -0.030 0.000 1.089 294 L CA 1.704 56.518 54.840 -0.045 0.000 0.757 294 L CB -0.678 41.369 42.059 -0.020 0.000 0.899 294 L HN 0.311 nan 8.230 nan 0.000 0.434 295 D N -0.385 120.002 120.400 -0.021 0.000 2.178 295 D HA -0.157 4.483 4.640 -0.001 0.000 0.202 295 D C 1.730 178.027 176.300 -0.005 0.000 0.974 295 D CA 0.990 54.986 54.000 -0.006 0.000 0.841 295 D CB -0.149 40.650 40.800 -0.002 0.000 0.953 295 D HN 0.303 nan 8.370 nan 0.000 0.478 296 D N 0.288 120.673 120.400 -0.025 0.000 2.123 296 D HA -0.081 4.559 4.640 -0.001 0.000 0.200 296 D C 2.054 178.340 176.300 -0.024 0.000 0.976 296 D CA 0.656 54.645 54.000 -0.018 0.000 0.831 296 D CB -0.227 40.554 40.800 -0.031 0.000 0.974 296 D HN 0.226 nan 8.370 nan 0.000 0.469 297 Q N 0.144 119.879 119.800 -0.108 0.000 2.133 297 Q HA -0.148 4.192 4.340 -0.001 0.000 0.208 297 Q C 2.234 178.293 176.000 0.099 0.000 0.991 297 Q CA 1.139 56.874 55.803 -0.112 0.000 0.867 297 Q CB -0.138 28.470 28.738 -0.217 0.000 0.911 297 Q HN 0.175 nan 8.270 nan 0.000 0.417 298 V N 0.877 120.827 119.914 0.060 0.000 2.358 298 V HA -0.255 3.865 4.120 -0.001 0.000 0.246 298 V C 2.118 178.263 176.094 0.086 0.000 1.047 298 V CA 1.506 63.851 62.300 0.075 0.000 1.035 298 V CB -0.485 31.365 31.823 0.045 0.000 0.658 298 V HN 0.360 nan 8.190 nan 0.000 0.452 299 I N -0.413 120.202 120.570 0.074 0.000 2.099 299 I HA -0.286 3.883 4.170 -0.001 0.000 0.239 299 I C 2.412 178.598 176.117 0.114 0.000 1.066 299 I CA 1.754 63.104 61.300 0.082 0.000 1.324 299 I CB -0.459 37.579 38.000 0.065 0.000 1.037 299 I HN 0.251 nan 8.210 nan 0.000 0.401 300 L N 0.254 121.558 121.223 0.136 0.000 2.079 300 L HA -0.250 4.089 4.340 -0.001 0.000 0.210 300 L C 2.581 179.554 176.870 0.172 0.000 1.081 300 L CA 1.474 56.416 54.840 0.170 0.000 0.752 300 L CB -0.511 41.693 42.059 0.241 0.000 0.896 300 L HN 0.332 nan 8.230 nan 0.000 0.433 301 L N -0.871 120.465 121.223 0.188 0.000 2.023 301 L HA -0.160 4.180 4.340 -0.001 0.000 0.205 301 L C 2.825 179.824 176.870 0.214 0.000 1.073 301 L CA 1.119 56.066 54.840 0.179 0.000 0.745 301 L CB -0.370 41.786 42.059 0.162 0.000 0.900 301 L HN 0.146 nan 8.230 nan 0.000 0.435 302 R N -0.171 120.439 120.500 0.183 0.000 2.105 302 R HA -0.156 4.184 4.340 -0.001 0.000 0.239 302 R C 2.309 178.810 176.300 0.334 0.000 1.135 302 R CA 1.391 57.636 56.100 0.243 0.000 0.967 302 R CB -0.448 29.933 30.300 0.135 0.000 0.861 302 R HN 0.357 nan 8.270 nan 0.000 0.442 303 A N -0.109 122.830 122.820 0.199 0.000 2.015 303 A HA -0.025 4.294 4.320 -0.001 0.000 0.219 303 A C 2.026 179.660 177.584 0.082 0.000 1.163 303 A CA 1.634 53.751 52.037 0.132 0.000 0.646 303 A CB -0.288 18.770 19.000 0.096 0.000 0.806 303 A HN 0.475 nan 8.150 nan 0.000 0.448 304 G N -1.472 107.395 108.800 0.111 0.000 2.944 304 G HA2 0.072 4.032 3.960 -0.001 0.000 0.220 304 G HA3 0.072 4.032 3.960 -0.001 0.000 0.220 304 G C 1.286 176.173 174.900 -0.022 0.000 1.100 304 G CA 0.516 45.630 45.100 0.023 0.000 0.780 304 G HN 0.719 nan 8.290 nan 0.000 0.539 305 W N 1.734 123.001 121.300 -0.055 0.000 2.304 305 W HA -0.193 4.467 4.660 0.001 0.000 0.315 305 W C 1.418 177.849 176.519 -0.147 0.000 1.233 305 W CA 1.060 58.346 57.345 -0.099 0.000 1.261 305 W CB -0.995 28.417 29.460 -0.081 0.000 1.150 305 W HN 0.109 nan 8.180 nan 0.000 0.494 306 N N 1.248 119.388 118.700 -0.932 0.000 2.084 306 N HA -0.193 4.547 4.740 -0.001 0.000 0.190 306 N C 1.707 176.959 175.510 -0.430 0.000 1.030 306 N CA 2.224 54.776 53.050 -0.829 0.000 0.849 306 N CB -0.506 37.423 38.487 -0.930 0.000 1.012 306 N HN 0.412 nan 8.380 nan 0.000 0.423 307 E N 0.587 120.577 120.200 -0.351 0.000 2.150 307 E HA -0.051 4.298 4.350 -0.001 0.000 0.193 307 E C 2.031 178.448 176.600 -0.305 0.000 0.985 307 E CA 0.500 56.730 56.400 -0.283 0.000 0.814 307 E CB 0.034 29.607 29.700 -0.211 0.000 0.752 307 E HN 0.311 nan 8.360 nan 0.000 0.466 308 L N 0.368 121.420 121.223 -0.286 0.000 2.291 308 L HA -0.112 4.227 4.340 -0.001 0.000 0.214 308 L C 2.200 178.835 176.870 -0.391 0.000 1.120 308 L CA 0.530 55.159 54.840 -0.351 0.000 0.799 308 L CB -0.153 41.709 42.059 -0.328 0.000 0.925 308 L HN 0.165 nan 8.230 nan 0.000 0.446 309 L N -0.563 120.465 121.223 -0.326 0.000 2.162 309 L HA -0.092 4.247 4.340 -0.001 0.000 0.205 309 L C 2.386 178.899 176.870 -0.596 0.000 1.086 309 L CA 0.982 55.658 54.840 -0.274 0.000 0.778 309 L CB -0.102 41.866 42.059 -0.150 0.000 0.928 309 L HN 0.195 nan 8.230 nan 0.000 0.446 310 I N -0.230 119.889 120.570 -0.752 0.000 2.353 310 I HA -0.216 3.954 4.170 -0.001 0.000 0.248 310 I C 2.779 178.300 176.117 -0.994 0.000 1.119 310 I CA 0.977 61.454 61.300 -1.372 0.000 1.417 310 I CB -0.464 37.157 38.000 -0.632 0.000 1.078 310 I HN 0.150 nan 8.210 nan 0.000 0.421 311 A N 0.293 122.764 122.820 -0.582 0.000 1.908 311 A HA -0.212 4.108 4.320 -0.001 0.000 0.218 311 A C 2.495 179.854 177.584 -0.375 0.000 1.181 311 A CA 2.328 54.122 52.037 -0.406 0.000 0.627 311 A CB -0.744 18.055 19.000 -0.335 0.000 0.818 311 A HN 0.378 nan 8.150 nan 0.000 0.445 312 S N -0.204 115.245 115.700 -0.419 0.000 2.349 312 S HA -0.119 4.350 4.470 -0.001 0.000 0.216 312 S C 1.672 176.190 174.600 -0.137 0.000 1.033 312 S CA 1.702 59.748 58.200 -0.257 0.000 1.021 312 S CB -0.710 62.360 63.200 -0.216 0.000 0.968 312 S HN 0.839 nan 8.310 nan 0.000 0.426 313 F N 1.907 121.838 119.950 -0.033 0.000 2.333 313 F HA 0.075 4.600 4.527 -0.002 0.000 0.300 313 F C 2.133 177.927 175.800 -0.011 0.000 1.083 313 F CA 0.583 58.582 58.000 -0.002 0.000 1.395 313 F CB -1.265 37.755 39.000 0.033 0.000 1.056 313 F HN 0.020 nan 8.300 nan 0.000 0.529 314 S N -0.153 115.478 115.700 -0.115 0.000 2.338 314 S HA -0.220 4.249 4.470 -0.001 0.000 0.218 314 S C 2.082 176.689 174.600 0.012 0.000 1.032 314 S CA 1.282 59.466 58.200 -0.027 0.000 0.999 314 S CB -0.809 62.285 63.200 -0.177 0.000 0.905 314 S HN 0.657 nan 8.310 nan 0.000 0.439 315 H N 1.316 120.328 119.070 -0.097 0.000 2.389 315 H HA 0.068 4.624 4.556 -0.000 0.000 0.299 315 H C 2.445 177.756 175.328 -0.027 0.000 1.081 315 H CA 1.353 57.363 56.048 -0.064 0.000 1.345 315 H CB -0.069 29.641 29.762 -0.087 0.000 1.393 315 H HN 0.224 nan 8.280 nan 0.000 0.520 316 R N 0.195 120.713 120.500 0.029 0.000 2.081 316 R HA -0.059 4.280 4.340 -0.001 0.000 0.235 316 R C 1.867 178.146 176.300 -0.035 0.000 1.131 316 R CA 1.349 57.452 56.100 0.005 0.000 0.960 316 R CB -0.031 30.310 30.300 0.068 0.000 0.856 316 R HN 0.091 nan 8.270 nan 0.000 0.436 317 S N 0.627 116.329 115.700 0.004 0.000 2.727 317 S HA 0.043 4.513 4.470 -0.001 0.000 0.226 317 S C 1.422 175.990 174.600 -0.052 0.000 0.963 317 S CA 0.067 58.261 58.200 -0.010 0.000 0.950 317 S CB -0.147 63.094 63.200 0.068 0.000 0.779 317 S HN 0.302 nan 8.310 nan 0.000 0.532 318 I N 1.384 121.890 120.570 -0.107 0.000 2.226 318 I HA -0.221 3.948 4.170 -0.001 0.000 0.245 318 I C 2.533 178.597 176.117 -0.088 0.000 1.100 318 I CA 1.078 62.304 61.300 -0.122 0.000 1.374 318 I CB -0.332 37.529 38.000 -0.232 0.000 1.057 318 I HN 0.351 nan 8.210 nan 0.000 0.413 319 A N 0.148 122.912 122.820 -0.093 0.000 2.125 319 A HA -0.008 4.311 4.320 -0.001 0.000 0.219 319 A C 1.132 178.666 177.584 -0.083 0.000 1.156 319 A CA 0.645 52.638 52.037 -0.074 0.000 0.671 319 A CB -0.556 18.404 19.000 -0.067 0.000 0.794 319 A HN 0.196 nan 8.150 nan 0.000 0.459 320 V N 0.196 120.041 119.914 -0.115 0.000 2.743 320 V HA 0.364 4.483 4.120 -0.001 0.000 0.301 320 V C 0.071 176.143 176.094 -0.037 0.000 1.057 320 V CA -0.618 61.588 62.300 -0.157 0.000 1.006 320 V CB 1.572 33.208 31.823 -0.311 0.000 1.024 320 V HN 0.552 nan 8.190 nan 0.000 0.473 321 K N 2.234 122.651 120.400 0.027 0.000 2.235 321 K HA 0.347 4.666 4.320 -0.001 0.000 0.266 321 K C -0.051 176.650 176.600 0.168 0.000 0.980 321 K CA -0.190 56.147 56.287 0.082 0.000 0.849 321 K CB 0.950 33.496 32.500 0.078 0.000 1.098 321 K HN 0.604 nan 8.250 nan 0.000 0.445 322 D N 2.144 122.642 120.400 0.163 0.000 2.697 322 D HA -0.158 4.481 4.640 -0.001 0.000 0.238 322 D C -0.358 176.158 176.300 0.359 0.000 1.152 322 D CA 1.860 55.995 54.000 0.225 0.000 0.666 322 D CB -0.763 40.149 40.800 0.186 0.000 1.037 322 D HN 0.890 nan 8.370 nan 0.000 0.423 323 G N -0.847 108.148 108.800 0.326 0.000 2.634 323 G HA2 0.638 4.597 3.960 -0.001 0.000 0.309 323 G HA3 0.638 4.597 3.960 -0.001 0.000 0.309 323 G C -1.145 173.931 174.900 0.293 0.000 1.299 323 G CA -0.725 44.576 45.100 0.334 0.000 0.798 323 G HN 0.149 nan 8.290 nan 0.000 0.490 324 I N 0.403 121.138 120.570 0.275 0.000 2.466 324 I HA 0.366 4.536 4.170 -0.001 0.000 0.289 324 I C -1.135 175.038 176.117 0.093 0.000 1.026 324 I CA -0.666 60.703 61.300 0.115 0.000 1.078 324 I CB 2.211 40.150 38.000 -0.102 0.000 1.249 324 I HN 0.326 nan 8.210 nan 0.000 0.429 325 L N 7.911 129.170 121.223 0.060 0.000 2.262 325 L HA 0.411 4.751 4.340 -0.001 0.000 0.288 325 L C -0.189 176.720 176.870 0.065 0.000 1.035 325 L CA -0.138 54.728 54.840 0.044 0.000 0.820 325 L CB 0.715 42.762 42.059 -0.019 0.000 1.204 325 L HN 0.501 nan 8.230 nan 0.000 0.424 326 L N 5.113 126.360 121.223 0.041 0.000 2.796 326 L HA 0.565 4.904 4.340 -0.001 0.000 0.235 326 L C 1.349 178.262 176.870 0.072 0.000 1.344 326 L CA 0.100 54.964 54.840 0.040 0.000 1.245 326 L CB -0.652 41.388 42.059 -0.032 0.000 1.556 326 L HN 0.860 nan 8.230 nan 0.000 0.423 327 A N 0.003 122.878 122.820 0.091 0.000 3.420 327 A HA -0.263 4.056 4.320 -0.001 0.000 0.269 327 A C 1.146 178.770 177.584 0.066 0.000 1.122 327 A CA 1.978 54.068 52.037 0.089 0.000 1.023 327 A CB -2.159 16.911 19.000 0.116 0.000 1.099 327 A HN 0.701 nan 8.150 nan 0.000 0.860 328 T N -5.031 109.554 114.554 0.052 0.000 3.769 328 T HA 0.550 4.900 4.350 -0.001 0.000 0.317 328 T C 1.999 176.719 174.700 0.033 0.000 0.931 328 T CA 1.245 63.368 62.100 0.039 0.000 1.005 328 T CB 0.113 68.999 68.868 0.029 0.000 1.202 328 T HN 2.348 nan 8.240 nan 0.000 0.501 329 G N 1.825 110.648 108.800 0.040 0.000 2.900 329 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.223 329 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.223 329 G C 0.033 174.971 174.900 0.064 0.000 1.293 329 G CA -0.109 45.019 45.100 0.045 0.000 0.792 329 G HN 0.701 nan 8.290 nan 0.000 0.527 330 L N 3.000 124.250 121.223 0.046 0.000 2.628 330 L HA 0.357 4.697 4.340 -0.001 0.000 0.274 330 L C 0.606 177.530 176.870 0.089 0.000 1.209 330 L CA 0.699 55.567 54.840 0.046 0.000 0.930 330 L CB -0.400 41.660 42.059 0.002 0.000 1.183 330 L HN 0.569 nan 8.230 nan 0.000 0.492 331 H N 5.269 124.326 119.070 -0.021 0.000 2.587 331 H HA 0.610 5.165 4.556 -0.002 0.000 0.325 331 H C -1.290 173.953 175.328 -0.142 0.000 1.012 331 H CA -1.067 54.945 56.048 -0.060 0.000 1.213 331 H CB 1.172 30.918 29.762 -0.026 0.000 1.431 331 H HN 0.490 nan 8.280 nan 0.000 0.492 332 V N 4.687 124.547 119.914 -0.090 0.000 2.994 332 V HA 0.378 4.497 4.120 -0.001 0.000 0.318 332 V C -0.079 175.857 176.094 -0.262 0.000 1.085 332 V CA -0.882 61.330 62.300 -0.147 0.000 0.998 332 V CB 1.973 33.853 31.823 0.095 0.000 1.063 332 V HN 0.829 nan 8.190 nan 0.000 0.447 333 H N 0.578 119.697 119.070 0.081 0.000 2.949 333 H HA 0.491 5.045 4.556 -0.003 0.000 0.356 333 H C -0.561 174.305 175.328 -0.770 0.000 1.212 333 H CA -0.909 54.998 56.048 -0.234 0.000 1.136 333 H CB 1.893 31.538 29.762 -0.195 0.000 1.869 333 H HN 0.678 nan 8.280 nan 0.000 0.556 334 R N 1.513 121.557 120.500 -0.761 0.000 2.442 334 R HA 0.308 4.647 4.340 -0.001 0.000 0.291 334 R C -0.889 175.271 176.300 -0.233 0.000 1.069 334 R CA -0.281 55.470 56.100 -0.582 0.000 1.022 334 R CB -0.091 29.980 30.300 -0.381 0.000 0.976 334 R HN 0.383 nan 8.270 nan 0.000 0.443 335 N N 0.667 119.257 118.700 -0.185 0.000 2.262 335 N HA 0.073 4.812 4.740 -0.001 0.000 0.295 335 N C 0.003 175.275 175.510 -0.397 0.000 1.161 335 N CA -0.842 51.959 53.050 -0.414 0.000 0.767 335 N CB 1.895 40.005 38.487 -0.628 0.000 1.499 335 N HN 0.597 nan 8.380 nan 0.000 0.476 336 S N 0.586 116.127 115.700 -0.265 0.000 2.382 336 S HA -0.122 4.348 4.470 -0.001 0.000 0.228 336 S C 1.380 175.913 174.600 -0.113 0.000 1.027 336 S CA 1.593 59.705 58.200 -0.147 0.000 0.991 336 S CB -0.166 62.963 63.200 -0.117 0.000 0.823 336 S HN 0.664 nan 8.310 nan 0.000 0.469 337 A N 0.571 123.296 122.820 -0.158 0.000 2.251 337 A HA 0.224 4.544 4.320 -0.001 0.000 0.209 337 A C 0.218 177.815 177.584 0.021 0.000 1.187 337 A CA -0.213 51.784 52.037 -0.066 0.000 0.823 337 A CB -0.484 18.480 19.000 -0.060 0.000 0.846 337 A HN 0.602 nan 8.150 nan 0.000 0.486 338 H N 1.869 120.941 119.070 0.004 0.000 3.046 338 H HA 0.153 4.706 4.556 -0.006 0.000 0.303 338 H C 1.038 176.383 175.328 0.028 0.000 1.002 338 H CA 0.176 56.238 56.048 0.024 0.000 1.460 338 H CB 0.352 30.129 29.762 0.025 0.000 1.493 338 H HN 0.469 nan 8.280 nan 0.000 0.559 339 S N 1.907 117.712 115.700 0.174 0.000 2.559 339 S HA 0.052 4.522 4.470 -0.001 0.000 0.282 339 S C 1.725 176.371 174.600 0.077 0.000 1.336 339 S CA -0.354 57.910 58.200 0.107 0.000 1.037 339 S CB 0.787 64.051 63.200 0.107 0.000 0.853 339 S HN 0.724 nan 8.310 nan 0.000 0.523 340 A N 2.993 125.851 122.820 0.062 0.000 1.954 340 A HA -0.111 4.209 4.320 -0.001 0.000 0.222 340 A C 2.258 179.836 177.584 -0.011 0.000 1.199 340 A CA 2.316 54.379 52.037 0.042 0.000 0.657 340 A CB -1.912 17.121 19.000 0.054 0.000 0.823 340 A HN 1.311 nan 8.150 nan 0.000 0.463 341 G N -1.641 107.104 108.800 -0.092 0.000 2.448 341 G HA2 0.064 4.023 3.960 -0.001 0.000 0.218 341 G HA3 0.064 4.023 3.960 -0.001 0.000 0.218 341 G C 1.315 175.909 174.900 -0.510 0.000 1.135 341 G CA 1.230 46.034 45.100 -0.493 0.000 0.784 341 G HN 0.441 nan 8.290 nan 0.000 0.543 342 V N 0.562 120.357 119.914 -0.199 0.000 2.949 342 V HA 0.177 4.296 4.120 -0.001 0.000 0.245 342 V C 2.864 179.096 176.094 0.229 0.000 1.086 342 V CA 1.256 63.571 62.300 0.024 0.000 1.097 342 V CB -0.046 31.748 31.823 -0.047 0.000 0.762 342 V HN 0.352 nan 8.190 nan 0.000 0.470 343 G N -0.017 108.878 108.800 0.158 0.000 2.511 343 G HA2 -0.002 3.958 3.960 -0.001 0.000 0.217 343 G HA3 -0.002 3.958 3.960 -0.001 0.000 0.217 343 G C 1.649 176.652 174.900 0.171 0.000 1.133 343 G CA 0.936 46.160 45.100 0.206 0.000 0.792 343 G HN 0.538 nan 8.290 nan 0.000 0.539 344 A N 0.820 123.683 122.820 0.071 0.000 1.897 344 A HA 0.147 4.466 4.320 -0.001 0.000 0.215 344 A C 2.321 179.908 177.584 0.004 0.000 1.181 344 A CA 0.911 52.964 52.037 0.027 0.000 0.620 344 A CB -0.269 18.721 19.000 -0.017 0.000 0.821 344 A HN 0.339 nan 8.150 nan 0.000 0.443 345 I N -2.096 118.437 120.570 -0.063 0.000 2.202 345 I HA -0.202 3.967 4.170 -0.001 0.000 0.242 345 I C 2.260 178.271 176.117 -0.177 0.000 1.091 345 I CA 1.148 62.313 61.300 -0.225 0.000 1.368 345 I CB -0.374 37.307 38.000 -0.532 0.000 1.058 345 I HN 0.300 nan 8.210 nan 0.000 0.410 346 F N 1.777 121.668 119.950 -0.098 0.000 2.087 346 F HA -0.355 4.177 4.527 0.009 0.000 0.299 346 F C 2.274 178.086 175.800 0.021 0.000 1.100 346 F CA 2.113 60.135 58.000 0.036 0.000 1.226 346 F CB -0.447 38.630 39.000 0.128 0.000 0.983 346 F HN 0.154 nan 8.300 nan 0.000 0.479 347 D N -0.752 119.795 120.400 0.246 0.000 2.117 347 D HA -0.117 4.522 4.640 -0.001 0.000 0.198 347 D C 2.454 178.799 176.300 0.075 0.000 0.982 347 D CA 1.099 55.185 54.000 0.144 0.000 0.828 347 D CB -0.304 40.554 40.800 0.096 0.000 0.967 347 D HN 0.262 nan 8.370 nan 0.000 0.464 348 R N 0.389 120.905 120.500 0.026 0.000 2.070 348 R HA -0.066 4.273 4.340 -0.001 0.000 0.233 348 R C 2.466 178.755 176.300 -0.019 0.000 1.137 348 R CA 0.790 56.882 56.100 -0.012 0.000 0.945 348 R CB -0.723 29.550 30.300 -0.046 0.000 0.845 348 R HN 0.049 nan 8.270 nan 0.000 0.430 349 V N 1.919 121.806 119.914 -0.045 0.000 2.277 349 V HA -0.311 3.809 4.120 -0.001 0.000 0.255 349 V C 2.329 178.438 176.094 0.026 0.000 1.074 349 V CA 1.995 64.281 62.300 -0.024 0.000 1.058 349 V CB -0.524 31.281 31.823 -0.029 0.000 0.656 349 V HN 0.277 nan 8.190 nan 0.000 0.449 350 L N -0.726 120.538 121.223 0.068 0.000 2.131 350 L HA -0.096 4.243 4.340 -0.001 0.000 0.206 350 L C 2.559 179.457 176.870 0.046 0.000 1.087 350 L CA 1.930 56.818 54.840 0.080 0.000 0.767 350 L CB -0.727 41.410 42.059 0.131 0.000 0.917 350 L HN 0.373 nan 8.230 nan 0.000 0.441 351 T N -1.247 113.328 114.554 0.036 0.000 2.851 351 T HA -0.077 4.272 4.350 -0.001 0.000 0.262 351 T C 1.578 176.279 174.700 0.001 0.000 1.043 351 T CA 1.109 63.221 62.100 0.020 0.000 1.140 351 T CB -0.068 68.811 68.868 0.019 0.000 0.872 351 T HN 0.386 nan 8.240 nan 0.000 0.446 352 E N 0.423 120.617 120.200 -0.010 0.000 2.307 352 E HA 0.233 4.583 4.350 -0.001 0.000 0.195 352 E C 1.763 178.342 176.600 -0.035 0.000 0.975 352 E CA 0.355 56.739 56.400 -0.026 0.000 0.878 352 E CB 0.211 29.889 29.700 -0.037 0.000 0.845 352 E HN 0.386 nan 8.360 nan 0.000 0.488 353 L N -0.317 120.886 121.223 -0.034 0.000 2.614 353 L HA 0.086 4.426 4.340 -0.001 0.000 0.185 353 L C 2.246 179.103 176.870 -0.022 0.000 1.098 353 L CA 0.156 54.969 54.840 -0.044 0.000 0.852 353 L CB -0.159 41.854 42.059 -0.076 0.000 1.213 353 L HN -0.081 nan 8.230 nan 0.000 0.491 354 V N 0.381 120.293 119.914 -0.003 0.000 2.323 354 V HA -0.213 3.906 4.120 -0.001 0.000 0.244 354 V C 2.790 178.886 176.094 0.003 0.000 1.041 354 V CA 2.066 64.369 62.300 0.005 0.000 1.025 354 V CB -0.421 31.421 31.823 0.031 0.000 0.656 354 V HN 0.597 nan 8.190 nan 0.000 0.451 355 S N 0.159 115.866 115.700 0.012 0.000 2.383 355 S HA -0.235 4.235 4.470 -0.001 0.000 0.229 355 S C 1.955 176.555 174.600 -0.000 0.000 1.030 355 S CA 1.215 59.420 58.200 0.009 0.000 1.002 355 S CB -0.328 62.882 63.200 0.016 0.000 0.829 355 S HN 0.486 nan 8.310 nan 0.000 0.467 356 K N 1.045 121.441 120.400 -0.006 0.000 2.076 356 K HA 0.234 4.553 4.320 -0.001 0.000 0.204 356 K C 2.223 178.817 176.600 -0.010 0.000 1.051 356 K CA 1.025 57.305 56.287 -0.012 0.000 0.949 356 K CB -0.705 31.783 32.500 -0.021 0.000 0.726 356 K HN 0.461 nan 8.250 nan 0.000 0.443 357 M N 0.482 120.079 119.600 -0.004 0.000 2.080 357 M HA -0.187 4.292 4.480 -0.001 0.000 0.260 357 M C 2.447 178.752 176.300 0.008 0.000 1.068 357 M CA 1.683 56.994 55.300 0.019 0.000 1.109 357 M CB -0.306 32.325 32.600 0.051 0.000 1.342 357 M HN 0.059 nan 8.290 nan 0.000 0.405 358 R N 0.692 121.184 120.500 -0.013 0.000 2.097 358 R HA -0.212 4.128 4.340 -0.001 0.000 0.236 358 R C 1.556 177.853 176.300 -0.005 0.000 1.135 358 R CA 2.402 58.492 56.100 -0.017 0.000 0.934 358 R CB -0.380 29.909 30.300 -0.018 0.000 0.846 358 R HN 0.289 nan 8.270 nan 0.000 0.431 359 D N 0.162 120.560 120.400 -0.004 0.000 2.221 359 D HA -0.176 4.463 4.640 -0.001 0.000 0.204 359 D C 1.681 177.977 176.300 -0.005 0.000 0.982 359 D CA 1.802 55.800 54.000 -0.002 0.000 0.857 359 D CB -0.067 40.731 40.800 -0.004 0.000 0.934 359 D HN 0.571 nan 8.370 nan 0.000 0.475 360 M N -1.297 118.295 119.600 -0.013 0.000 2.371 360 M HA 0.226 4.705 4.480 -0.001 0.000 0.246 360 M C -0.414 175.864 176.300 -0.036 0.000 1.103 360 M CA -0.005 55.276 55.300 -0.033 0.000 1.010 360 M CB 0.316 32.886 32.600 -0.049 0.000 1.457 360 M HN -0.316 nan 8.290 nan 0.000 0.486 361 Q N 1.898 121.699 119.800 0.002 0.000 2.439 361 Q HA -0.154 4.185 4.340 -0.001 0.000 0.325 361 Q C -0.218 175.815 176.000 0.055 0.000 1.372 361 Q CA 0.800 56.626 55.803 0.038 0.000 0.909 361 Q CB -1.615 27.162 28.738 0.065 0.000 1.167 361 Q HN 0.807 nan 8.270 nan 0.000 0.418 362 M N 2.278 121.920 119.600 0.069 0.000 2.356 362 M HA 0.039 4.518 4.480 -0.001 0.000 0.348 362 M C 0.371 176.807 176.300 0.226 0.000 1.595 362 M CA 0.180 55.537 55.300 0.095 0.000 1.095 362 M CB 0.308 32.966 32.600 0.097 0.000 1.963 362 M HN 0.280 nan 8.290 nan 0.000 0.459 363 D N 4.938 125.449 120.400 0.186 0.000 2.411 363 D HA 0.161 4.801 4.640 -0.001 0.000 0.251 363 D C 0.290 176.607 176.300 0.029 0.000 1.201 363 D CA -0.363 53.765 54.000 0.214 0.000 0.996 363 D CB 0.675 41.652 40.800 0.295 0.000 1.101 363 D HN 0.555 nan 8.370 nan 0.000 0.504 364 K N -0.590 119.827 120.400 0.028 0.000 2.283 364 K HA -0.061 4.259 4.320 -0.001 0.000 0.202 364 K C 1.747 178.287 176.600 -0.100 0.000 1.048 364 K CA 1.061 57.289 56.287 -0.098 0.000 0.948 364 K CB -0.295 32.215 32.500 0.016 0.000 0.742 364 K HN 0.490 nan 8.250 nan 0.000 0.458 365 T N 1.590 116.100 114.554 -0.074 0.000 2.737 365 T HA -0.107 4.242 4.350 -0.001 0.000 0.265 365 T C 1.670 176.228 174.700 -0.236 0.000 1.038 365 T CA 1.173 63.151 62.100 -0.203 0.000 1.144 365 T CB -0.095 68.521 68.868 -0.420 0.000 0.866 365 T HN 0.320 nan 8.240 nan 0.000 0.434 366 E N 0.602 120.707 120.200 -0.159 0.000 2.085 366 E HA -0.112 4.237 4.350 -0.001 0.000 0.194 366 E C 2.133 178.677 176.600 -0.093 0.000 0.994 366 E CA 0.842 57.199 56.400 -0.072 0.000 0.801 366 E CB -0.244 29.486 29.700 0.051 0.000 0.743 366 E HN 0.229 nan 8.360 nan 0.000 0.453 367 L N 0.539 121.652 121.223 -0.183 0.000 2.056 367 L HA -0.043 4.297 4.340 -0.001 0.000 0.207 367 L C 2.215 178.997 176.870 -0.146 0.000 1.078 367 L CA 2.140 56.834 54.840 -0.242 0.000 0.749 367 L CB -0.823 40.928 42.059 -0.514 0.000 0.901 367 L HN 0.099 nan 8.230 nan 0.000 0.433 368 G N -0.913 107.831 108.800 -0.095 0.000 2.476 368 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.218 368 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.218 368 G C 1.581 176.544 174.900 0.107 0.000 1.164 368 G CA 1.186 46.319 45.100 0.055 0.000 0.768 368 G HN 0.554 nan 8.290 nan 0.000 0.560 369 C N 0.116 119.435 119.300 0.032 0.000 2.413 369 C HA 0.021 4.481 4.460 -0.001 0.000 0.278 369 C C 2.911 177.964 174.990 0.106 0.000 1.224 369 C CA 0.713 59.776 59.018 0.075 0.000 1.732 369 C CB -1.214 26.560 27.740 0.057 0.000 2.050 369 C HN 0.454 nan 8.230 nan 0.000 0.463 370 L N 0.201 121.454 121.223 0.050 0.000 1.990 370 L HA -0.251 4.088 4.340 -0.001 0.000 0.213 370 L C 2.908 179.792 176.870 0.023 0.000 1.072 370 L CA 1.821 56.675 54.840 0.023 0.000 0.755 370 L CB -0.723 41.311 42.059 -0.042 0.000 0.889 370 L HN 0.390 nan 8.230 nan 0.000 0.432 371 R N -0.320 120.171 120.500 -0.014 0.000 2.094 371 R HA -0.222 4.118 4.340 -0.001 0.000 0.239 371 R C 2.395 178.836 176.300 0.235 0.000 1.137 371 R CA 1.689 57.773 56.100 -0.026 0.000 0.943 371 R CB -0.687 29.429 30.300 -0.307 0.000 0.850 371 R HN 0.419 nan 8.270 nan 0.000 0.433 372 A N 0.956 123.988 122.820 0.352 0.000 1.948 372 A HA -0.189 4.131 4.320 -0.001 0.000 0.220 372 A C 2.182 179.878 177.584 0.187 0.000 1.177 372 A CA 1.512 53.679 52.037 0.216 0.000 0.636 372 A CB -0.603 18.476 19.000 0.131 0.000 0.815 372 A HN 0.261 nan 8.150 nan 0.000 0.449 373 I N -0.583 120.117 120.570 0.216 0.000 2.286 373 I HA -0.205 3.965 4.170 -0.001 0.000 0.248 373 I C 2.287 178.516 176.117 0.186 0.000 1.115 373 I CA 0.971 62.420 61.300 0.248 0.000 1.392 373 I CB -0.190 37.947 38.000 0.228 0.000 1.065 373 I HN 0.169 nan 8.210 nan 0.000 0.418 374 V N 0.600 120.578 119.914 0.107 0.000 2.358 374 V HA -0.270 3.849 4.120 -0.001 0.000 0.246 374 V C 2.362 178.500 176.094 0.072 0.000 1.047 374 V CA 1.678 64.013 62.300 0.058 0.000 1.035 374 V CB -0.534 31.280 31.823 -0.015 0.000 0.658 374 V HN 0.371 nan 8.190 nan 0.000 0.452 375 L N -0.361 120.897 121.223 0.057 0.000 2.017 375 L HA -0.044 4.296 4.340 -0.001 0.000 0.208 375 L C 1.162 178.021 176.870 -0.019 0.000 1.073 375 L CA 1.683 56.513 54.840 -0.017 0.000 0.745 375 L CB -0.502 41.484 42.059 -0.122 0.000 0.894 375 L HN 0.252 nan 8.230 nan 0.000 0.432 376 F N 1.305 121.346 119.950 0.152 0.000 2.651 376 F HA 0.120 4.647 4.527 -0.000 0.000 0.347 376 F C 0.487 176.350 175.800 0.105 0.000 1.284 376 F CA -0.520 57.559 58.000 0.131 0.000 1.175 376 F CB -0.623 38.444 39.000 0.111 0.000 1.542 376 F HN 0.165 nan 8.300 nan 0.000 0.661 377 N N 4.781 123.630 118.700 0.248 0.000 2.501 377 N HA 0.236 4.976 4.740 -0.001 0.000 0.245 377 N C -1.863 173.733 175.510 0.143 0.000 0.974 377 N CA -2.671 50.477 53.050 0.163 0.000 0.941 377 N CB 1.337 39.890 38.487 0.109 0.000 1.122 377 N HN 0.019 nan 8.380 nan 0.000 0.507 378 P HA 0.047 nan 4.420 nan 0.000 0.233 378 P C -0.082 177.257 177.300 0.066 0.000 1.167 378 P CA 0.646 63.800 63.100 0.089 0.000 0.770 378 P CB 0.576 32.320 31.700 0.074 0.000 0.837 379 D N -0.298 120.140 120.400 0.063 0.000 2.277 379 D HA -0.016 4.623 4.640 -0.001 0.000 0.208 379 D C 0.431 176.759 176.300 0.047 0.000 0.962 379 D CA 0.550 54.577 54.000 0.046 0.000 0.865 379 D CB -0.440 40.383 40.800 0.037 0.000 0.939 379 D HN 0.076 nan 8.370 nan 0.000 0.510 380 S N 2.309 118.045 115.700 0.060 0.000 2.670 380 S HA -0.039 4.430 4.470 -0.001 0.000 0.308 380 S C 0.590 175.222 174.600 0.052 0.000 1.232 380 S CA 0.024 58.261 58.200 0.061 0.000 1.126 380 S CB 0.459 63.708 63.200 0.081 0.000 0.897 380 S HN 0.020 nan 8.310 nan 0.000 0.508 381 K N 2.380 122.807 120.400 0.045 0.000 2.472 381 K HA 0.154 4.473 4.320 -0.001 0.000 0.280 381 K C 1.381 178.004 176.600 0.038 0.000 1.028 381 K CA 0.927 57.236 56.287 0.037 0.000 1.045 381 K CB 0.392 32.911 32.500 0.033 0.000 0.902 381 K HN 0.989 nan 8.250 nan 0.000 0.478 382 G N 1.725 110.544 108.800 0.031 0.000 2.278 382 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.210 382 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.210 382 G C -0.088 174.827 174.900 0.025 0.000 1.000 382 G CA -0.572 44.544 45.100 0.027 0.000 0.635 382 G HN 0.436 nan 8.290 nan 0.000 0.495 383 L N 2.198 123.439 121.223 0.031 0.000 2.628 383 L HA 0.267 4.607 4.340 -0.001 0.000 0.292 383 L C 2.161 179.041 176.870 0.016 0.000 1.250 383 L CA 1.490 56.347 54.840 0.028 0.000 0.892 383 L CB 1.081 43.162 42.059 0.036 0.000 1.138 383 L HN 0.627 nan 8.230 nan 0.000 0.502 384 S N 2.661 118.366 115.700 0.008 0.000 2.388 384 S HA -0.011 4.459 4.470 -0.001 0.000 0.223 384 S C 0.897 175.495 174.600 -0.003 0.000 1.034 384 S CA 0.685 58.885 58.200 0.001 0.000 0.963 384 S CB -0.054 63.143 63.200 -0.005 0.000 0.827 384 S HN 0.692 nan 8.310 nan 0.000 0.481 385 N N 1.697 120.394 118.700 -0.005 0.000 2.746 385 N HA 0.495 5.234 4.740 -0.001 0.000 0.250 385 N C -2.538 172.969 175.510 -0.005 0.000 1.146 385 N CA -2.188 50.855 53.050 -0.011 0.000 0.828 385 N CB 1.632 40.105 38.487 -0.024 0.000 1.158 385 N HN 0.037 nan 8.380 nan 0.000 0.519 386 P HA -0.045 nan 4.420 nan 0.000 0.218 386 P C 0.866 178.167 177.300 0.001 0.000 1.149 386 P CA 0.839 63.946 63.100 0.013 0.000 0.817 386 P CB 0.374 32.084 31.700 0.017 0.000 0.785 387 A N 0.037 122.850 122.820 -0.012 0.000 1.930 387 A HA -0.151 4.168 4.320 -0.001 0.000 0.217 387 A C 2.012 179.565 177.584 -0.052 0.000 1.175 387 A CA 1.283 53.306 52.037 -0.024 0.000 0.627 387 A CB -0.947 18.039 19.000 -0.024 0.000 0.815 387 A HN 0.031 nan 8.150 nan 0.000 0.443 388 E N -0.112 120.051 120.200 -0.062 0.000 2.516 388 E HA -0.006 4.343 4.350 -0.001 0.000 0.199 388 E C 1.609 178.124 176.600 -0.141 0.000 1.069 388 E CA 0.509 56.847 56.400 -0.103 0.000 0.876 388 E CB -0.058 29.584 29.700 -0.097 0.000 0.843 388 E HN 0.434 nan 8.360 nan 0.000 0.530 389 V N -0.329 119.531 119.914 -0.089 0.000 3.125 389 V HA -0.029 4.090 4.120 -0.001 0.000 0.249 389 V C 2.175 178.211 176.094 -0.096 0.000 1.113 389 V CA 0.569 62.816 62.300 -0.088 0.000 1.106 389 V CB 0.023 31.888 31.823 0.071 0.000 0.768 389 V HN 0.139 nan 8.190 nan 0.000 0.468 390 E N 0.952 121.121 120.200 -0.053 0.000 2.031 390 E HA -0.211 4.139 4.350 -0.001 0.000 0.193 390 E C 2.314 178.858 176.600 -0.094 0.000 0.994 390 E CA 1.532 57.918 56.400 -0.023 0.000 0.800 390 E CB -0.221 29.477 29.700 -0.002 0.000 0.752 390 E HN 0.547 nan 8.360 nan 0.000 0.447 391 A N 0.913 123.648 122.820 -0.142 0.000 1.865 391 A HA -0.217 4.102 4.320 -0.001 0.000 0.217 391 A C 2.209 179.620 177.584 -0.288 0.000 1.191 391 A CA 1.512 53.432 52.037 -0.194 0.000 0.623 391 A CB -0.920 17.971 19.000 -0.181 0.000 0.826 391 A HN 0.280 nan 8.150 nan 0.000 0.444 392 L N -1.119 119.853 121.223 -0.418 0.000 2.042 392 L HA -0.231 4.109 4.340 -0.001 0.000 0.210 392 L C 2.801 179.367 176.870 -0.506 0.000 1.076 392 L CA 1.899 56.334 54.840 -0.675 0.000 0.749 392 L CB -0.538 40.661 42.059 -1.433 0.000 0.893 392 L HN 0.509 nan 8.230 nan 0.000 0.432 393 R N 0.583 120.904 120.500 -0.298 0.000 2.080 393 R HA -0.209 4.130 4.340 -0.001 0.000 0.236 393 R C 2.158 178.322 176.300 -0.225 0.000 1.137 393 R CA 1.956 58.059 56.100 0.003 0.000 0.943 393 R CB -0.163 30.234 30.300 0.162 0.000 0.846 393 R HN 0.425 nan 8.270 nan 0.000 0.431 394 E N 0.230 120.174 120.200 -0.427 0.000 2.110 394 E HA -0.194 4.156 4.350 -0.001 0.000 0.193 394 E C 2.067 178.226 176.600 -0.736 0.000 0.988 394 E CA 1.180 57.004 56.400 -0.960 0.000 0.804 394 E CB -0.012 29.410 29.700 -0.462 0.000 0.745 394 E HN 0.383 nan 8.360 nan 0.000 0.458 395 K N 0.694 120.872 120.400 -0.370 0.000 2.026 395 K HA -0.115 4.204 4.320 -0.001 0.000 0.208 395 K C 2.316 178.824 176.600 -0.153 0.000 1.048 395 K CA 1.069 57.226 56.287 -0.217 0.000 0.929 395 K CB -0.250 32.172 32.500 -0.130 0.000 0.713 395 K HN -0.003 nan 8.250 nan 0.000 0.439 396 V N 1.566 121.423 119.914 -0.095 0.000 2.255 396 V HA -0.298 3.822 4.120 -0.001 0.000 0.247 396 V C 2.369 178.523 176.094 0.100 0.000 1.051 396 V CA 2.181 64.510 62.300 0.048 0.000 1.018 396 V CB -0.791 31.139 31.823 0.178 0.000 0.641 396 V HN 0.353 nan 8.190 nan 0.000 0.445 397 Y N 0.920 121.312 120.300 0.154 0.000 2.352 397 Y HA 0.158 4.708 4.550 -0.000 0.000 0.292 397 Y C 2.325 178.270 175.900 0.075 0.000 1.136 397 Y CA 0.733 58.984 58.100 0.252 0.000 1.227 397 Y CB -1.416 37.291 38.460 0.412 0.000 0.991 397 Y HN 0.076 nan 8.280 nan 0.000 0.545 398 A N 1.336 124.172 122.820 0.027 0.000 1.883 398 A HA -0.221 4.099 4.320 -0.001 0.000 0.217 398 A C 2.501 180.044 177.584 -0.068 0.000 1.186 398 A CA 2.657 54.671 52.037 -0.038 0.000 0.624 398 A CB -1.333 17.612 19.000 -0.092 0.000 0.822 398 A HN 0.637 nan 8.150 nan 0.000 0.444 399 S N -0.283 115.403 115.700 -0.024 0.000 2.368 399 S HA -0.128 4.341 4.470 -0.001 0.000 0.224 399 S C 1.856 176.481 174.600 0.043 0.000 1.029 399 S CA 1.320 59.522 58.200 0.004 0.000 0.988 399 S CB -0.737 62.467 63.200 0.008 0.000 0.838 399 S HN 0.419 nan 8.310 nan 0.000 0.462 400 L N 2.268 123.536 121.223 0.076 0.000 2.042 400 L HA -0.086 4.254 4.340 -0.001 0.000 0.210 400 L C 2.600 179.497 176.870 0.044 0.000 1.076 400 L CA 2.324 57.256 54.840 0.153 0.000 0.749 400 L CB -0.868 41.397 42.059 0.342 0.000 0.893 400 L HN 0.527 nan 8.230 nan 0.000 0.432 401 E N -0.610 119.329 120.200 -0.436 0.000 2.023 401 E HA -0.268 4.082 4.350 -0.001 0.000 0.196 401 E C 2.133 178.609 176.600 -0.207 0.000 1.003 401 E CA 1.419 57.352 56.400 -0.779 0.000 0.809 401 E CB -0.330 28.703 29.700 -1.111 0.000 0.755 401 E HN 0.573 nan 8.360 nan 0.000 0.449 402 A N 0.302 123.056 122.820 -0.110 0.000 1.917 402 A HA -0.254 4.066 4.320 -0.001 0.000 0.219 402 A C 2.158 179.790 177.584 0.080 0.000 1.182 402 A CA 1.837 53.870 52.037 -0.007 0.000 0.633 402 A CB -1.212 17.784 19.000 -0.007 0.000 0.819 402 A HN 0.670 nan 8.150 nan 0.000 0.448 403 Y N -0.114 120.188 120.300 0.004 0.000 2.207 403 Y HA -0.292 4.258 4.550 -0.001 0.000 0.287 403 Y C 2.519 178.519 175.900 0.166 0.000 1.156 403 Y CA 1.726 59.867 58.100 0.069 0.000 1.182 403 Y CB -0.598 37.904 38.460 0.070 0.000 0.979 403 Y HN 0.385 nan 8.280 nan 0.000 0.521 404 C N 1.021 120.456 119.300 0.224 0.000 2.476 404 C HA -0.099 4.361 4.460 -0.001 0.000 0.278 404 C C 2.450 177.522 174.990 0.138 0.000 1.274 404 C CA 0.951 60.105 59.018 0.227 0.000 1.713 404 C CB -0.770 27.139 27.740 0.280 0.000 2.039 404 C HN 0.460 nan 8.230 nan 0.000 0.484 405 K N 0.251 120.705 120.400 0.091 0.000 2.442 405 K HA -0.144 4.176 4.320 -0.001 0.000 0.198 405 K C 1.648 178.274 176.600 0.044 0.000 1.044 405 K CA 0.986 57.309 56.287 0.061 0.000 0.948 405 K CB -0.440 32.082 32.500 0.038 0.000 0.762 405 K HN 0.710 nan 8.250 nan 0.000 0.472 406 H N 0.787 119.806 119.070 -0.085 0.000 2.393 406 H HA 0.093 4.649 4.556 -0.001 0.000 0.307 406 H C 1.753 176.945 175.328 -0.227 0.000 1.038 406 H CA 0.965 56.931 56.048 -0.136 0.000 1.351 406 H CB 0.575 30.258 29.762 -0.130 0.000 1.464 406 H HN 0.027 nan 8.280 nan 0.000 0.575 407 K N -0.400 119.861 120.400 -0.231 0.000 2.365 407 K HA -0.061 4.258 4.320 -0.001 0.000 0.197 407 K C -0.398 175.800 176.600 -0.670 0.000 1.042 407 K CA 0.710 56.695 56.287 -0.503 0.000 0.987 407 K CB 0.261 32.312 32.500 -0.748 0.000 0.779 407 K HN 0.196 nan 8.250 nan 0.000 0.484 408 Y N -0.135 120.081 120.300 -0.140 0.000 2.477 408 Y HA 0.274 4.824 4.550 0.000 0.000 0.340 408 Y C -2.172 173.697 175.900 -0.052 0.000 0.987 408 Y CA -2.076 55.981 58.100 -0.070 0.000 1.127 408 Y CB 1.331 39.778 38.460 -0.022 0.000 1.139 408 Y HN 0.063 nan 8.280 nan 0.000 0.637 409 P HA -0.174 nan 4.420 nan 0.000 0.223 409 P C 1.192 178.507 177.300 0.026 0.000 1.151 409 P CA 1.377 64.481 63.100 0.008 0.000 0.787 409 P CB 0.474 32.142 31.700 -0.054 0.000 0.788 410 E N 0.811 121.029 120.200 0.031 0.000 2.478 410 E HA -0.147 4.202 4.350 -0.001 0.000 0.198 410 E C 0.242 176.872 176.600 0.050 0.000 1.046 410 E CA 0.652 57.072 56.400 0.033 0.000 0.870 410 E CB -0.530 29.186 29.700 0.026 0.000 0.818 410 E HN 0.378 nan 8.360 nan 0.000 0.527 411 Q N 1.195 121.040 119.800 0.075 0.000 2.560 411 Q HA 0.244 4.584 4.340 -0.001 0.000 0.238 411 Q C -2.060 173.980 176.000 0.067 0.000 1.079 411 Q CA -1.858 53.985 55.803 0.067 0.000 0.866 411 Q CB 1.681 30.461 28.738 0.069 0.000 1.153 411 Q HN 0.056 nan 8.270 nan 0.000 0.530 412 P HA -0.065 nan 4.420 nan 0.000 0.225 412 P C 0.907 178.251 177.300 0.073 0.000 1.156 412 P CA 0.749 63.884 63.100 0.058 0.000 0.787 412 P CB 0.405 32.130 31.700 0.042 0.000 0.802 413 G N -0.898 107.938 108.800 0.060 0.000 3.393 413 G HA2 0.007 3.966 3.960 -0.001 0.000 0.255 413 G HA3 0.007 3.966 3.960 -0.001 0.000 0.255 413 G C 1.413 176.347 174.900 0.056 0.000 1.097 413 G CA -0.241 44.894 45.100 0.058 0.000 0.780 413 G HN 0.119 nan 8.290 nan 0.000 0.540 414 R N -0.331 120.211 120.500 0.070 0.000 2.073 414 R HA -0.086 4.254 4.340 -0.001 0.000 0.234 414 R C 2.029 178.388 176.300 0.099 0.000 1.134 414 R CA 1.198 57.325 56.100 0.045 0.000 0.952 414 R CB -0.370 29.935 30.300 0.009 0.000 0.850 414 R HN 0.288 nan 8.270 nan 0.000 0.433 415 F N 1.279 121.240 119.950 0.019 0.000 2.043 415 F HA -0.277 4.250 4.527 0.000 0.000 0.297 415 F C 2.102 177.903 175.800 0.001 0.000 1.118 415 F CA 1.860 59.879 58.000 0.033 0.000 1.202 415 F CB -0.959 38.074 39.000 0.055 0.000 0.965 415 F HN 0.120 nan 8.300 nan 0.000 0.482 416 A N 0.022 122.697 122.820 -0.242 0.000 1.908 416 A HA -0.251 4.068 4.320 -0.001 0.000 0.218 416 A C 2.380 179.821 177.584 -0.238 0.000 1.181 416 A CA 1.909 53.737 52.037 -0.347 0.000 0.627 416 A CB -0.947 17.965 19.000 -0.146 0.000 0.818 416 A HN 0.509 nan 8.150 nan 0.000 0.445 417 K N -0.363 119.961 120.400 -0.127 0.000 2.097 417 K HA -0.097 4.222 4.320 -0.001 0.000 0.206 417 K C 1.862 178.395 176.600 -0.112 0.000 1.049 417 K CA 1.300 57.529 56.287 -0.096 0.000 0.933 417 K CB -0.307 32.160 32.500 -0.055 0.000 0.717 417 K HN 0.550 nan 8.250 nan 0.000 0.442 418 L N 0.669 121.819 121.223 -0.123 0.000 2.027 418 L HA -0.199 4.141 4.340 -0.001 0.000 0.206 418 L C 2.359 179.127 176.870 -0.171 0.000 1.074 418 L CA 1.053 55.824 54.840 -0.115 0.000 0.745 418 L CB -0.505 41.522 42.059 -0.054 0.000 0.898 418 L HN 0.171 nan 8.230 nan 0.000 0.433 419 L N -0.331 120.714 121.223 -0.297 0.000 2.127 419 L HA -0.205 4.134 4.340 -0.001 0.000 0.211 419 L C 2.022 178.774 176.870 -0.197 0.000 1.089 419 L CA 1.011 55.675 54.840 -0.294 0.000 0.757 419 L CB -0.397 41.383 42.059 -0.465 0.000 0.899 419 L HN 0.282 nan 8.230 nan 0.000 0.434 420 L N -0.365 120.754 121.223 -0.173 0.000 2.660 420 L HA 0.024 4.364 4.340 -0.001 0.000 0.238 420 L C 1.706 178.517 176.870 -0.099 0.000 1.161 420 L CA -0.190 54.575 54.840 -0.125 0.000 0.937 420 L CB -0.266 41.727 42.059 -0.109 0.000 1.122 420 L HN 0.122 nan 8.230 nan 0.000 0.435 421 R N -0.508 119.932 120.500 -0.101 0.000 2.300 421 R HA 0.173 4.513 4.340 -0.001 0.000 0.199 421 R C 1.825 178.069 176.300 -0.093 0.000 0.920 421 R CA 0.407 56.455 56.100 -0.088 0.000 1.046 421 R CB -0.273 29.976 30.300 -0.084 0.000 0.984 421 R HN 0.358 nan 8.270 nan 0.000 0.493 422 L N 0.666 121.831 121.223 -0.097 0.000 2.072 422 L HA -0.025 4.314 4.340 -0.001 0.000 0.205 422 L C -0.685 176.136 176.870 -0.082 0.000 1.079 422 L CA 1.169 55.955 54.840 -0.091 0.000 0.752 422 L CB -1.318 40.689 42.059 -0.086 0.000 0.906 422 L HN 0.062 nan 8.230 nan 0.000 0.436 423 P HA -0.174 nan 4.420 nan 0.000 0.214 423 P C 1.596 178.856 177.300 -0.067 0.000 1.163 423 P CA 1.792 64.853 63.100 -0.066 0.000 0.883 423 P CB -0.019 31.645 31.700 -0.060 0.000 0.788 424 A N -0.201 122.577 122.820 -0.069 0.000 1.881 424 A HA -0.256 4.064 4.320 -0.001 0.000 0.219 424 A C 2.184 179.716 177.584 -0.088 0.000 1.215 424 A CA 2.125 54.119 52.037 -0.071 0.000 0.648 424 A CB -1.855 17.104 19.000 -0.069 0.000 0.832 424 A HN 0.173 nan 8.150 nan 0.000 0.455 425 L N -0.533 120.629 121.223 -0.102 0.000 2.129 425 L HA -0.191 4.149 4.340 -0.001 0.000 0.212 425 L C 2.390 179.187 176.870 -0.122 0.000 1.087 425 L CA 2.558 57.321 54.840 -0.127 0.000 0.757 425 L CB -0.778 41.198 42.059 -0.137 0.000 0.896 425 L HN 0.501 nan 8.230 nan 0.000 0.434 426 R N -0.741 119.700 120.500 -0.098 0.000 2.061 426 R HA -0.087 4.252 4.340 -0.001 0.000 0.230 426 R C 2.424 178.675 176.300 -0.082 0.000 1.140 426 R CA 1.965 58.013 56.100 -0.087 0.000 0.940 426 R CB -1.106 29.154 30.300 -0.066 0.000 0.839 426 R HN 0.354 nan 8.270 nan 0.000 0.429 427 S N 0.029 115.687 115.700 -0.070 0.000 2.378 427 S HA -0.185 4.285 4.470 -0.001 0.000 0.229 427 S C 1.894 176.450 174.600 -0.073 0.000 1.052 427 S CA 1.889 60.053 58.200 -0.061 0.000 1.084 427 S CB -0.370 62.798 63.200 -0.053 0.000 0.950 427 S HN 0.357 nan 8.310 nan 0.000 0.440 428 I N 0.511 121.024 120.570 -0.095 0.000 2.277 428 I HA -0.048 4.121 4.170 -0.001 0.000 0.243 428 I C 2.693 178.729 176.117 -0.135 0.000 1.094 428 I CA 0.877 62.106 61.300 -0.119 0.000 1.393 428 I CB -0.873 37.044 38.000 -0.138 0.000 1.078 428 I HN 0.383 nan 8.210 nan 0.000 0.417 429 G N 1.262 109.972 108.800 -0.150 0.000 2.507 429 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.221 429 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.221 429 G C 1.713 176.520 174.900 -0.156 0.000 1.119 429 G CA 0.883 45.874 45.100 -0.182 0.000 0.751 429 G HN 0.274 nan 8.290 nan 0.000 0.574 430 L N -0.416 120.742 121.223 -0.108 0.000 2.095 430 L HA 0.049 4.389 4.340 -0.001 0.000 0.204 430 L C 2.853 179.698 176.870 -0.042 0.000 1.080 430 L CA 0.796 55.590 54.840 -0.076 0.000 0.759 430 L CB -0.145 41.880 42.059 -0.056 0.000 0.914 430 L HN -0.010 nan 8.230 nan 0.000 0.439 431 K N -0.494 119.894 120.400 -0.020 0.000 2.147 431 K HA -0.123 4.196 4.320 -0.001 0.000 0.205 431 K C 2.098 178.763 176.600 0.109 0.000 1.049 431 K CA 1.178 57.505 56.287 0.068 0.000 0.936 431 K CB -1.063 31.483 32.500 0.078 0.000 0.722 431 K HN 0.344 nan 8.250 nan 0.000 0.446 432 C N 0.488 119.797 119.300 0.015 0.000 2.450 432 C HA 0.010 4.470 4.460 -0.001 0.000 0.279 432 C C 2.579 177.633 174.990 0.108 0.000 1.335 432 C CA 0.045 59.117 59.018 0.089 0.000 1.749 432 C CB -0.769 26.984 27.740 0.022 0.000 1.963 432 C HN 0.391 nan 8.230 nan 0.000 0.501 433 L N 0.794 122.013 121.223 -0.006 0.000 2.270 433 L HA 0.064 4.403 4.340 -0.001 0.000 0.210 433 L C 2.331 179.229 176.870 0.047 0.000 1.104 433 L CA 1.722 56.565 54.840 0.004 0.000 0.804 433 L CB -0.820 41.189 42.059 -0.083 0.000 0.937 433 L HN 0.316 nan 8.230 nan 0.000 0.450 434 E N -1.154 119.055 120.200 0.015 0.000 2.033 434 E HA -0.191 4.159 4.350 -0.001 0.000 0.189 434 E C 1.501 178.054 176.600 -0.079 0.000 0.979 434 E CA 0.894 57.257 56.400 -0.061 0.000 0.802 434 E CB -0.084 29.528 29.700 -0.146 0.000 0.763 434 E HN 0.644 nan 8.360 nan 0.000 0.449 435 H N -0.075 119.044 119.070 0.081 0.000 2.539 435 H HA 0.084 4.643 4.556 0.004 0.000 0.267 435 H C 0.595 176.000 175.328 0.129 0.000 0.982 435 H CA 0.761 56.871 56.048 0.103 0.000 1.146 435 H CB 0.359 30.201 29.762 0.133 0.000 1.382 435 H HN 0.142 nan 8.280 nan 0.000 0.577 436 L N -0.440 120.930 121.223 0.245 0.000 3.717 436 L HA -0.269 4.071 4.340 -0.001 0.000 0.414 436 L C 1.304 178.371 176.870 0.328 0.000 1.228 436 L CA 0.113 55.110 54.840 0.261 0.000 0.918 436 L CB -2.842 39.292 42.059 0.125 0.000 1.865 436 L HN 0.161 nan 8.230 nan 0.000 0.922 437 F N 0.709 120.773 119.950 0.190 0.000 2.115 437 F HA -0.306 4.218 4.527 -0.006 0.000 0.300 437 F C 2.170 178.058 175.800 0.148 0.000 1.092 437 F CA 2.284 60.356 58.000 0.120 0.000 1.245 437 F CB -0.121 38.915 39.000 0.061 0.000 0.995 437 F HN 0.250 nan 8.300 nan 0.000 0.481 438 F N 0.202 120.288 119.950 0.227 0.000 2.095 438 F HA -0.242 4.283 4.527 -0.002 0.000 0.298 438 F C 2.201 178.052 175.800 0.083 0.000 1.104 438 F CA 1.853 59.940 58.000 0.145 0.000 1.232 438 F CB -1.271 37.922 39.000 0.322 0.000 0.987 438 F HN 0.131 nan 8.300 nan 0.000 0.475 439 F N 1.393 121.294 119.950 -0.081 0.000 2.095 439 F HA -0.217 4.308 4.527 -0.003 0.000 0.298 439 F C 2.221 177.866 175.800 -0.258 0.000 1.104 439 F CA 2.205 60.089 58.000 -0.193 0.000 1.232 439 F CB -0.836 38.152 39.000 -0.019 0.000 0.987 439 F HN -0.098 nan 8.300 nan 0.000 0.475 440 K N 0.175 120.693 120.400 0.198 0.000 2.103 440 K HA -0.193 4.127 4.320 -0.001 0.000 0.207 440 K C 1.980 178.396 176.600 -0.307 0.000 1.048 440 K CA 1.706 58.004 56.287 0.018 0.000 0.930 440 K CB -0.571 31.900 32.500 -0.048 0.000 0.716 440 K HN 0.357 nan 8.250 nan 0.000 0.444 441 L N 1.136 122.064 121.223 -0.493 0.000 1.976 441 L HA -0.117 4.223 4.340 -0.001 0.000 0.209 441 L C 1.999 178.610 176.870 -0.432 0.000 1.071 441 L CA 1.519 56.041 54.840 -0.530 0.000 0.746 441 L CB -0.296 41.372 42.059 -0.651 0.000 0.890 441 L HN 0.263 nan 8.230 nan 0.000 0.432 442 I N -3.647 116.591 120.570 -0.552 0.000 2.928 442 I HA 0.092 4.261 4.170 -0.001 0.000 0.266 442 I C 1.965 177.816 176.117 -0.444 0.000 1.234 442 I CA 1.104 62.124 61.300 -0.467 0.000 1.483 442 I CB -0.942 36.731 38.000 -0.544 0.000 1.097 442 I HN 0.225 nan 8.210 nan 0.000 0.455 443 G N 0.785 109.242 108.800 -0.571 0.000 2.510 443 G HA2 -0.091 3.869 3.960 -0.001 0.000 0.212 443 G HA3 -0.091 3.869 3.960 -0.001 0.000 0.212 443 G C 0.979 175.691 174.900 -0.313 0.000 1.151 443 G CA 0.633 45.357 45.100 -0.627 0.000 0.817 443 G HN 0.357 nan 8.290 nan 0.000 0.534 444 D N 0.467 120.740 120.400 -0.212 0.000 2.127 444 D HA -0.136 4.503 4.640 -0.001 0.000 0.190 444 D C 2.722 178.992 176.300 -0.051 0.000 1.000 444 D CA 2.151 56.108 54.000 -0.070 0.000 0.839 444 D CB 0.053 40.842 40.800 -0.018 0.000 0.955 444 D HN 0.244 nan 8.370 nan 0.000 0.446 445 T N 0.422 114.936 114.554 -0.068 0.000 2.595 445 T HA -0.125 4.224 4.350 -0.001 0.000 0.264 445 T C -0.876 173.805 174.700 -0.032 0.000 1.058 445 T CA 1.723 63.799 62.100 -0.040 0.000 1.166 445 T CB -1.314 67.529 68.868 -0.042 0.000 0.863 445 T HN 0.127 nan 8.240 nan 0.000 0.415 446 P HA -0.132 nan 4.420 nan 0.000 0.220 446 P C 1.446 178.754 177.300 0.014 0.000 1.155 446 P CA 1.185 64.260 63.100 -0.043 0.000 0.880 446 P CB -0.220 31.412 31.700 -0.114 0.000 0.790 447 I N -1.013 119.556 120.570 -0.000 0.000 2.277 447 I HA -0.143 4.026 4.170 -0.001 0.000 0.243 447 I C 1.727 177.906 176.117 0.103 0.000 1.094 447 I CA 1.604 62.945 61.300 0.069 0.000 1.393 447 I CB -1.511 36.528 38.000 0.065 0.000 1.078 447 I HN -0.050 nan 8.210 nan 0.000 0.417 448 D N 0.812 121.246 120.400 0.058 0.000 2.158 448 D HA -0.155 4.484 4.640 -0.001 0.000 0.197 448 D C 2.172 178.498 176.300 0.042 0.000 0.995 448 D CA 1.553 55.578 54.000 0.043 0.000 0.846 448 D CB -0.104 40.707 40.800 0.018 0.000 0.941 448 D HN 0.207 nan 8.370 nan 0.000 0.456 449 T N -0.467 114.118 114.554 0.051 0.000 2.770 449 T HA -0.080 4.270 4.350 -0.001 0.000 0.263 449 T C 1.657 176.400 174.700 0.072 0.000 1.039 449 T CA 0.427 62.554 62.100 0.044 0.000 1.142 449 T CB -0.440 68.450 68.868 0.036 0.000 0.868 449 T HN 0.170 nan 8.240 nan 0.000 0.435 450 F N 1.460 121.398 119.950 -0.019 0.000 2.202 450 F HA -0.084 4.442 4.527 -0.002 0.000 0.301 450 F C 1.711 177.506 175.800 -0.008 0.000 1.082 450 F CA 0.704 58.696 58.000 -0.014 0.000 1.313 450 F CB -0.221 38.772 39.000 -0.013 0.000 1.024 450 F HN 0.013 nan 8.300 nan 0.000 0.495 451 L N 0.030 121.263 121.223 0.016 0.000 2.191 451 L HA -0.108 4.231 4.340 -0.001 0.000 0.212 451 L C 1.227 178.011 176.870 -0.143 0.000 1.103 451 L CA 1.403 56.208 54.840 -0.059 0.000 0.769 451 L CB -1.016 41.066 42.059 0.037 0.000 0.908 451 L HN 0.149 nan 8.230 nan 0.000 0.438 452 M N -0.169 119.357 119.600 -0.123 0.000 3.596 452 M HA 0.023 4.503 4.480 -0.001 0.000 0.219 452 M C 1.033 177.216 176.300 -0.194 0.000 1.471 452 M CA 0.299 55.526 55.300 -0.121 0.000 1.644 452 M CB -0.292 32.264 32.600 -0.074 0.000 1.083 452 M HN 0.228 nan 8.290 nan 0.000 0.579 453 E N 0.367 120.400 120.200 -0.278 0.000 2.630 453 E HA 0.054 4.403 4.350 -0.001 0.000 0.218 453 E C 1.070 177.551 176.600 -0.198 0.000 0.977 453 E CA 0.079 56.291 56.400 -0.313 0.000 1.038 453 E CB 0.212 29.554 29.700 -0.597 0.000 1.051 453 E HN 0.619 nan 8.360 nan 0.000 0.487 454 M N 1.108 120.621 119.600 -0.145 0.000 2.502 454 M HA 0.265 4.745 4.480 -0.001 0.000 0.243 454 M C 0.192 176.448 176.300 -0.073 0.000 1.130 454 M CA 0.005 55.251 55.300 -0.091 0.000 1.055 454 M CB -0.595 31.964 32.600 -0.069 0.000 1.457 454 M HN 0.147 nan 8.290 nan 0.000 0.488 455 L N 0.000 121.174 121.223 -0.082 0.000 2.949 455 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 455 L CA 0.000 54.802 54.840 -0.063 0.000 0.813 455 L CB 0.000 42.024 42.059 -0.059 0.000 0.961 455 L HN 0.000 nan 8.230 nan 0.000 0.502