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 2fu3_1_B DATA FIRST_RESID 318 DATA SEQUENCE MSPFPLTSMD KAFITVLEMT PVLGTEIINY RDGMGRVLAQ DVYAKDNLPP DATA SEQUENCE FPASVKDGYA VRAADGPGDR FIIGESQAGE QPTQTVMPGQ VMRVTTGAPI DATA SEQUENCE PCGADAVVQV EDTELIRESD DGTEELEVRI LVQARPGQDI RPIGHDIKRG DATA SEQUENCE ECVLAKGTHM GPSEIGLLAT VGVTEVEVNK FPVVAVMSTG NELLNPEDDL DATA SEQUENCE LPGKIRDSNR STLLATIQEH GYPTINLGIV GDNPDDLLNA LNEGISRADV DATA SEQUENCE IITSGGVSMG EKDYLKQVLD IDLHAQIHFG RVFMKPGLPT TFATLDIDGV DATA SEQUENCE RKIIFALPGN PVSAVVTCNL FVVPALRKMQ GILDPRPTII KARLSCDVKL DATA SEQUENCE DPRPEYHRCI LTWHHQEPLP WAQSTGNQMS SRLMSMRSAN GLLMLPPKTE DATA SEQUENCE QYVELHKGEV VDVMVIGRL 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 318 M HA 0.000 nan 4.480 nan 0.000 0.227 318 M C 0.000 176.320 176.300 0.033 0.000 1.140 318 M CA 0.000 55.310 55.300 0.017 0.000 0.988 318 M CB 0.000 32.608 32.600 0.014 0.000 1.302 319 S N 0.802 116.515 115.700 0.022 0.000 3.165 319 S HA 0.542 5.013 4.470 0.002 0.000 0.221 319 S C -1.693 172.900 174.600 -0.012 0.000 0.496 319 S CA 0.191 58.419 58.200 0.046 0.000 0.652 319 S CB -1.171 62.097 63.200 0.112 0.000 0.797 319 S HN 1.494 nan 8.310 nan 0.000 0.690 320 P HA 0.014 nan 4.420 nan 0.000 0.220 320 P C -0.124 176.743 177.300 -0.721 0.000 1.144 320 P CA 1.530 64.416 63.100 -0.356 0.000 0.808 320 P CB -0.174 31.330 31.700 -0.326 0.000 0.763 321 F N -1.142 118.817 119.950 0.016 0.000 2.540 321 F HA 0.421 4.949 4.527 0.002 0.000 0.317 321 F C -2.184 173.645 175.800 0.048 0.000 1.104 321 F CA -2.946 55.075 58.000 0.035 0.000 0.913 321 F CB 1.482 40.511 39.000 0.048 0.000 1.170 321 F HN -0.311 nan 8.300 nan 0.000 0.450 322 P HA 0.270 nan 4.420 nan 0.000 0.279 322 P C -0.730 176.659 177.300 0.148 0.000 1.252 322 P CA -0.482 62.695 63.100 0.129 0.000 0.811 322 P CB 1.320 33.071 31.700 0.085 0.000 1.035 323 L N 1.373 122.657 121.223 0.101 0.000 2.500 323 L HA 0.127 4.468 4.340 0.002 0.000 0.272 323 L C 0.716 177.630 176.870 0.073 0.000 1.149 323 L CA 0.558 55.460 54.840 0.103 0.000 0.897 323 L CB -0.186 41.914 42.059 0.070 0.000 1.178 323 L HN 0.348 nan 8.230 nan 0.000 0.473 324 T N 1.884 116.484 114.554 0.077 0.000 2.867 324 T HA 0.303 4.654 4.350 0.002 0.000 0.282 324 T C 0.180 174.897 174.700 0.028 0.000 1.000 324 T CA -0.705 61.402 62.100 0.012 0.000 1.042 324 T CB 1.474 70.281 68.868 -0.103 0.000 0.973 324 T HN 0.693 nan 8.240 nan 0.000 0.465 325 S N 2.728 118.446 115.700 0.029 0.000 2.617 325 S HA 0.252 4.723 4.470 0.002 0.000 0.269 325 S C 1.489 176.124 174.600 0.059 0.000 1.292 325 S CA -0.762 57.493 58.200 0.092 0.000 1.010 325 S CB 0.658 63.905 63.200 0.078 0.000 0.944 325 S HN 0.631 nan 8.310 nan 0.000 0.536 326 M N 1.422 121.098 119.600 0.126 0.000 2.065 326 M HA -0.102 4.380 4.480 0.002 0.000 0.259 326 M C 1.247 177.628 176.300 0.134 0.000 1.069 326 M CA 1.987 57.369 55.300 0.138 0.000 1.110 326 M CB -1.314 31.385 32.600 0.165 0.000 1.328 326 M HN 0.803 nan 8.290 nan 0.000 0.405 327 D N 0.081 120.551 120.400 0.117 0.000 2.149 327 D HA -0.249 4.392 4.640 0.002 0.000 0.194 327 D C 1.979 178.358 176.300 0.132 0.000 1.001 327 D CA 1.918 55.995 54.000 0.129 0.000 0.849 327 D CB -0.410 40.446 40.800 0.094 0.000 0.939 327 D HN 0.531 nan 8.370 nan 0.000 0.449 328 K N 0.493 120.931 120.400 0.062 0.000 2.076 328 K HA 0.028 4.350 4.320 0.002 0.000 0.204 328 K C 2.049 178.613 176.600 -0.060 0.000 1.051 328 K CA 1.046 57.343 56.287 0.015 0.000 0.949 328 K CB -0.038 32.463 32.500 0.001 0.000 0.726 328 K HN 0.011 nan 8.250 nan 0.000 0.443 329 A N 0.784 123.485 122.820 -0.200 0.000 1.908 329 A HA -0.184 4.137 4.320 0.002 0.000 0.218 329 A C 2.071 179.564 177.584 -0.152 0.000 1.181 329 A CA 1.550 53.225 52.037 -0.603 0.000 0.627 329 A CB -0.925 17.549 19.000 -0.876 0.000 0.818 329 A HN 0.539 nan 8.150 nan 0.000 0.445 330 F N 0.245 120.187 119.950 -0.014 0.000 2.075 330 F HA -0.148 4.380 4.527 0.002 0.000 0.297 330 F C 2.083 177.896 175.800 0.022 0.000 1.113 330 F CA 1.791 59.851 58.000 0.099 0.000 1.218 330 F CB -0.155 38.911 39.000 0.110 0.000 0.984 330 F HN 0.160 nan 8.300 nan 0.000 0.472 331 I N -0.043 120.511 120.570 -0.027 0.000 2.248 331 I HA -0.363 3.808 4.170 0.002 0.000 0.248 331 I C 2.166 178.197 176.117 -0.143 0.000 1.107 331 I CA 1.811 63.029 61.300 -0.136 0.000 1.373 331 I CB -0.705 37.287 38.000 -0.013 0.000 1.055 331 I HN 0.217 nan 8.210 nan 0.000 0.418 332 T N 0.057 114.573 114.554 -0.065 0.000 2.821 332 T HA -0.104 4.248 4.350 0.002 0.000 0.267 332 T C 1.956 176.584 174.700 -0.120 0.000 1.046 332 T CA 1.138 63.230 62.100 -0.012 0.000 1.139 332 T CB -0.145 68.836 68.868 0.188 0.000 0.871 332 T HN 0.131 nan 8.240 nan 0.000 0.454 333 V N 1.400 121.155 119.914 -0.265 0.000 2.453 333 V HA -0.042 4.080 4.120 0.002 0.000 0.247 333 V C 2.359 178.273 176.094 -0.301 0.000 1.048 333 V CA 1.316 63.308 62.300 -0.514 0.000 1.049 333 V CB -0.564 30.983 31.823 -0.460 0.000 0.672 333 V HN 0.452 nan 8.190 nan 0.000 0.457 334 L N -0.576 120.445 121.223 -0.336 0.000 2.156 334 L HA -0.086 4.255 4.340 0.002 0.000 0.208 334 L C 2.457 179.233 176.870 -0.156 0.000 1.095 334 L CA 1.260 55.942 54.840 -0.263 0.000 0.770 334 L CB -0.529 41.312 42.059 -0.364 0.000 0.914 334 L HN 0.354 nan 8.230 nan 0.000 0.439 335 E N -0.156 119.959 120.200 -0.142 0.000 2.107 335 E HA -0.132 4.219 4.350 0.002 0.000 0.191 335 E C 2.031 178.587 176.600 -0.074 0.000 0.982 335 E CA 0.948 57.295 56.400 -0.090 0.000 0.809 335 E CB 0.100 29.757 29.700 -0.073 0.000 0.756 335 E HN 0.369 nan 8.360 nan 0.000 0.459 336 M N 0.122 119.677 119.600 -0.076 0.000 2.509 336 M HA 0.080 4.561 4.480 0.002 0.000 0.250 336 M C 0.614 176.915 176.300 0.001 0.000 1.132 336 M CA 0.600 55.860 55.300 -0.067 0.000 1.080 336 M CB 0.015 32.499 32.600 -0.194 0.000 1.408 336 M HN -0.212 nan 8.290 nan 0.000 0.484 337 T N 4.648 119.211 114.554 0.014 0.000 2.794 337 T HA 0.336 4.687 4.350 0.002 0.000 0.296 337 T C -2.237 172.462 174.700 -0.002 0.000 0.949 337 T CA -0.889 61.230 62.100 0.031 0.000 1.101 337 T CB 1.314 70.199 68.868 0.029 0.000 0.905 337 T HN 0.135 nan 8.240 nan 0.000 0.516 338 P HA 0.440 nan 4.420 nan 0.000 0.283 338 P C -0.866 176.433 177.300 -0.002 0.000 1.271 338 P CA -0.646 62.452 63.100 -0.004 0.000 0.841 338 P CB 0.970 32.669 31.700 -0.001 0.000 1.122 339 V N 2.266 122.180 119.914 -0.000 0.000 2.546 339 V HA 0.157 4.278 4.120 0.002 0.000 0.284 339 V C 1.023 177.126 176.094 0.014 0.000 1.050 339 V CA -0.475 61.829 62.300 0.006 0.000 0.981 339 V CB 0.415 32.242 31.823 0.007 0.000 0.990 339 V HN 0.378 nan 8.190 nan 0.000 0.474 340 L N 3.169 124.406 121.223 0.024 0.000 2.453 340 L HA 0.470 4.811 4.340 0.002 0.000 0.261 340 L C 1.331 178.221 176.870 0.033 0.000 1.179 340 L CA 0.147 55.006 54.840 0.032 0.000 0.813 340 L CB 0.373 42.462 42.059 0.050 0.000 1.110 340 L HN 0.822 nan 8.230 nan 0.000 0.466 341 G N 0.027 108.845 108.800 0.030 0.000 2.683 341 G HA2 0.362 4.323 3.960 0.002 0.000 0.260 341 G HA3 0.362 4.323 3.960 0.002 0.000 0.260 341 G C -0.067 174.851 174.900 0.030 0.000 1.238 341 G CA -0.009 45.107 45.100 0.026 0.000 0.934 341 G HN 0.664 nan 8.290 nan 0.000 0.534 342 T N -2.890 111.678 114.554 0.023 0.000 2.937 342 T HA 0.720 5.072 4.350 0.002 0.000 0.283 342 T C -0.518 174.190 174.700 0.014 0.000 1.012 342 T CA -0.703 61.409 62.100 0.020 0.000 0.997 342 T CB 2.258 71.136 68.868 0.017 0.000 1.136 342 T HN 0.720 nan 8.240 nan 0.000 0.551 343 E N 0.004 120.208 120.200 0.006 0.000 2.388 343 E HA 0.348 4.699 4.350 0.002 0.000 0.282 343 E C -1.638 174.957 176.600 -0.007 0.000 1.026 343 E CA -0.750 55.650 56.400 -0.001 0.000 0.820 343 E CB 1.954 31.651 29.700 -0.006 0.000 1.226 343 E HN 0.736 nan 8.360 nan 0.000 0.432 344 I N 5.247 125.814 120.570 -0.004 0.000 2.365 344 I HA 0.429 4.600 4.170 0.002 0.000 0.291 344 I C 0.300 176.411 176.117 -0.009 0.000 1.004 344 I CA -0.502 60.797 61.300 -0.002 0.000 1.311 344 I CB 0.769 38.773 38.000 0.007 0.000 1.401 344 I HN 0.405 nan 8.210 nan 0.000 0.491 345 I N 2.837 123.402 120.570 -0.009 0.000 3.095 345 I HA 0.497 4.668 4.170 0.002 0.000 0.310 345 I C -0.687 175.437 176.117 0.012 0.000 1.196 345 I CA -0.992 60.298 61.300 -0.017 0.000 0.985 345 I CB 2.020 39.987 38.000 -0.055 0.000 1.250 345 I HN 0.406 nan 8.210 nan 0.000 0.446 346 N N 2.496 121.199 118.700 0.004 0.000 2.497 346 N HA 0.022 4.764 4.740 0.002 0.000 0.268 346 N C 0.692 176.204 175.510 0.003 0.000 1.171 346 N CA 0.120 53.191 53.050 0.035 0.000 0.948 346 N CB 0.760 39.239 38.487 -0.012 0.000 1.069 346 N HN 0.851 nan 8.380 nan 0.000 0.460 347 Y N 3.578 123.865 120.300 -0.022 0.000 2.348 347 Y HA -0.175 4.377 4.550 0.002 0.000 0.285 347 Y C 1.717 177.603 175.900 -0.023 0.000 1.173 347 Y CA 1.009 59.095 58.100 -0.023 0.000 1.263 347 Y CB -0.167 38.282 38.460 -0.017 0.000 0.974 347 Y HN 0.487 nan 8.280 nan 0.000 0.547 348 R N 0.518 120.532 120.500 -0.811 0.000 2.115 348 R HA -0.082 4.259 4.340 0.002 0.000 0.226 348 R C 0.723 176.862 176.300 -0.269 0.000 1.100 348 R CA 1.245 56.977 56.100 -0.612 0.000 0.980 348 R CB -0.146 29.823 30.300 -0.551 0.000 0.875 348 R HN 0.422 nan 8.270 nan 0.000 0.445 349 D N -0.235 120.049 120.400 -0.194 0.000 2.323 349 D HA 0.016 4.657 4.640 0.002 0.000 0.239 349 D C 1.228 177.459 176.300 -0.115 0.000 1.129 349 D CA 0.377 54.301 54.000 -0.127 0.000 0.865 349 D CB 0.390 41.124 40.800 -0.110 0.000 0.913 349 D HN 0.339 nan 8.370 nan 0.000 0.517 350 G N -0.035 108.709 108.800 -0.093 0.000 2.880 350 G HA2 -0.039 3.923 3.960 0.002 0.000 0.209 350 G HA3 -0.039 3.923 3.960 0.002 0.000 0.209 350 G C 0.861 175.749 174.900 -0.021 0.000 1.157 350 G CA -0.223 44.846 45.100 -0.051 0.000 0.779 350 G HN 0.093 nan 8.290 nan 0.000 0.539 351 M N 0.928 120.516 119.600 -0.021 0.000 2.269 351 M HA 0.271 4.752 4.480 0.002 0.000 0.350 351 M C 1.633 177.986 176.300 0.088 0.000 1.429 351 M CA 1.179 56.482 55.300 0.005 0.000 1.063 351 M CB 0.362 32.957 32.600 -0.008 0.000 1.841 351 M HN 0.382 nan 8.290 nan 0.000 0.455 352 G N 3.291 112.148 108.800 0.095 0.000 2.417 352 G HA2 -0.259 3.702 3.960 0.002 0.000 0.233 352 G HA3 -0.259 3.702 3.960 0.002 0.000 0.233 352 G C 0.457 175.683 174.900 0.544 0.000 1.103 352 G CA 0.032 45.323 45.100 0.318 0.000 0.647 352 G HN 0.537 nan 8.290 nan 0.000 0.512 353 R N 0.255 120.950 120.500 0.324 0.000 2.802 353 R HA 0.429 4.770 4.340 0.002 0.000 0.264 353 R C 0.303 176.774 176.300 0.285 0.000 0.996 353 R CA 0.437 56.668 56.100 0.218 0.000 1.123 353 R CB 0.321 30.613 30.300 -0.013 0.000 0.996 353 R HN 0.420 nan 8.270 nan 0.000 0.444 354 V N 4.570 124.608 119.914 0.207 0.000 2.444 354 V HA 0.277 4.398 4.120 0.002 0.000 0.294 354 V C 0.065 176.212 176.094 0.088 0.000 1.022 354 V CA -0.798 61.598 62.300 0.160 0.000 0.850 354 V CB 1.678 33.571 31.823 0.116 0.000 0.992 354 V HN 0.523 nan 8.190 nan 0.000 0.426 355 L N 3.968 125.232 121.223 0.068 0.000 2.462 355 L HA 0.216 4.557 4.340 0.002 0.000 0.272 355 L C 1.346 178.228 176.870 0.020 0.000 1.166 355 L CA 0.269 55.128 54.840 0.031 0.000 0.880 355 L CB 1.009 43.075 42.059 0.011 0.000 1.142 355 L HN 0.833 nan 8.230 nan 0.000 0.473 356 A N 3.916 126.744 122.820 0.013 0.000 2.308 356 A HA 0.134 4.456 4.320 0.002 0.000 0.217 356 A C 0.430 178.014 177.584 0.000 0.000 1.216 356 A CA 0.022 52.066 52.037 0.011 0.000 0.864 356 A CB 0.014 19.023 19.000 0.015 0.000 0.902 356 A HN 0.794 nan 8.150 nan 0.000 0.499 357 Q N -0.837 118.954 119.800 -0.016 0.000 2.456 357 Q HA 0.571 4.912 4.340 0.002 0.000 0.283 357 Q C -1.904 174.042 176.000 -0.089 0.000 1.084 357 Q CA -1.014 54.768 55.803 -0.036 0.000 0.801 357 Q CB 0.939 29.661 28.738 -0.027 0.000 1.434 357 Q HN 0.003 nan 8.270 nan 0.000 0.419 358 D N 0.627 120.938 120.400 -0.149 0.000 2.341 358 D HA 0.377 5.018 4.640 0.002 0.000 0.245 358 D C -0.972 175.046 176.300 -0.470 0.000 1.106 358 D CA -0.116 53.686 54.000 -0.330 0.000 0.905 358 D CB 1.613 42.150 40.800 -0.438 0.000 1.202 358 D HN 0.344 nan 8.370 nan 0.000 0.426 359 V N 3.416 123.047 119.914 -0.471 0.000 2.350 359 V HA 0.291 4.412 4.120 0.002 0.000 0.285 359 V C -0.738 175.123 176.094 -0.388 0.000 1.014 359 V CA -0.784 61.307 62.300 -0.348 0.000 0.831 359 V CB 0.156 31.884 31.823 -0.159 0.000 1.000 359 V HN 0.392 nan 8.190 nan 0.000 0.433 360 Y N 2.232 122.526 120.300 -0.010 0.000 2.376 360 Y HA 0.717 5.269 4.550 0.002 0.000 0.325 360 Y C 0.769 176.658 175.900 -0.019 0.000 1.199 360 Y CA -0.714 57.378 58.100 -0.013 0.000 1.206 360 Y CB 1.257 39.711 38.460 -0.010 0.000 1.229 360 Y HN 0.684 nan 8.280 nan 0.000 0.480 361 A N 2.055 124.960 122.820 0.141 0.000 2.388 361 A HA 0.319 4.640 4.320 0.002 0.000 0.257 361 A C 0.560 178.182 177.584 0.063 0.000 1.095 361 A CA -0.693 51.383 52.037 0.064 0.000 0.791 361 A CB 0.279 19.299 19.000 0.034 0.000 1.029 361 A HN 0.971 nan 8.150 nan 0.000 0.489 362 K N 0.531 120.952 120.400 0.033 0.000 2.374 362 K HA 0.276 4.597 4.320 0.002 0.000 0.202 362 K C -0.878 175.728 176.600 0.010 0.000 1.040 362 K CA -0.105 56.196 56.287 0.022 0.000 1.085 362 K CB 0.507 33.019 32.500 0.020 0.000 0.873 362 K HN 0.540 nan 8.250 nan 0.000 0.539 363 D N 0.518 120.921 120.400 0.005 0.000 2.596 363 D HA 0.239 4.880 4.640 0.002 0.000 0.234 363 D C -0.856 175.438 176.300 -0.010 0.000 1.181 363 D CA -0.651 53.348 54.000 -0.001 0.000 0.856 363 D CB 1.407 42.206 40.800 -0.002 0.000 1.498 363 D HN -0.050 nan 8.370 nan 0.000 0.446 364 N N 0.288 118.977 118.700 -0.017 0.000 2.381 364 N HA 0.479 5.221 4.740 0.002 0.000 0.254 364 N C -0.645 174.830 175.510 -0.059 0.000 1.264 364 N CA -0.228 52.803 53.050 -0.032 0.000 0.942 364 N CB 1.206 39.675 38.487 -0.030 0.000 1.190 364 N HN 0.260 nan 8.380 nan 0.000 0.495 365 L N 1.497 122.679 121.223 -0.069 0.000 2.580 365 L HA 0.392 4.733 4.340 0.002 0.000 0.266 365 L C -2.663 174.157 176.870 -0.082 0.000 0.955 365 L CA -1.479 53.302 54.840 -0.098 0.000 0.886 365 L CB 2.331 44.349 42.059 -0.069 0.000 1.263 365 L HN 0.347 nan 8.230 nan 0.000 0.406 366 P HA 0.319 nan 4.420 nan 0.000 0.274 366 P C -2.549 174.550 177.300 -0.336 0.000 1.231 366 P CA -1.342 61.559 63.100 -0.333 0.000 0.790 366 P CB 0.558 32.000 31.700 -0.429 0.000 0.951 367 P HA 0.055 nan 4.420 nan 0.000 0.230 367 P C -0.007 177.228 177.300 -0.108 0.000 1.168 367 P CA 0.973 63.961 63.100 -0.187 0.000 0.793 367 P CB -0.032 31.641 31.700 -0.044 0.000 0.851 368 F N -2.214 117.742 119.950 0.011 0.000 2.561 368 F HA 0.798 5.326 4.527 0.002 0.000 0.321 368 F C -2.941 172.864 175.800 0.007 0.000 1.065 368 F CA -4.051 53.954 58.000 0.008 0.000 0.934 368 F CB -0.557 38.445 39.000 0.004 0.000 1.215 368 F HN -0.415 nan 8.300 nan 0.000 0.471 369 P HA 0.283 nan 4.420 nan 0.000 0.268 369 P C -0.996 176.423 177.300 0.197 0.000 1.204 369 P CA 0.093 63.249 63.100 0.093 0.000 0.768 369 P CB 0.785 32.536 31.700 0.086 0.000 0.842 370 A N 2.516 125.384 122.820 0.080 0.000 2.374 370 A HA 0.581 4.902 4.320 0.002 0.000 0.317 370 A C 0.023 177.655 177.584 0.080 0.000 1.094 370 A CA -0.578 51.553 52.037 0.156 0.000 0.765 370 A CB 1.099 20.120 19.000 0.035 0.000 1.268 370 A HN 0.409 nan 8.150 nan 0.000 0.438 371 S N 0.741 116.498 115.700 0.095 0.000 2.548 371 S HA 0.289 4.760 4.470 0.002 0.000 0.277 371 S C 1.028 175.645 174.600 0.028 0.000 1.315 371 S CA -0.394 57.835 58.200 0.048 0.000 1.050 371 S CB 0.626 63.851 63.200 0.042 0.000 0.918 371 S HN 0.674 nan 8.310 nan 0.000 0.497 372 V N 5.150 125.069 119.914 0.008 0.000 2.446 372 V HA 0.113 4.235 4.120 0.002 0.000 0.244 372 V C 0.973 177.072 176.094 0.010 0.000 1.039 372 V CA 1.346 63.645 62.300 -0.000 0.000 1.045 372 V CB -0.362 31.450 31.823 -0.018 0.000 0.681 372 V HN 0.731 nan 8.190 nan 0.000 0.459 373 K N 0.555 120.964 120.400 0.014 0.000 2.313 373 K HA 0.386 4.707 4.320 0.002 0.000 0.235 373 K C -1.181 175.429 176.600 0.016 0.000 1.035 373 K CA -0.822 55.475 56.287 0.017 0.000 0.868 373 K CB 0.990 33.503 32.500 0.021 0.000 1.232 373 K HN 0.197 nan 8.250 nan 0.000 0.459 374 D N 0.265 120.672 120.400 0.011 0.000 2.277 374 D HA 0.434 5.076 4.640 0.002 0.000 0.249 374 D C 0.214 176.521 176.300 0.012 0.000 1.134 374 D CA -0.312 53.684 54.000 -0.006 0.000 0.863 374 D CB 1.455 42.245 40.800 -0.017 0.000 1.143 374 D HN 0.661 nan 8.370 nan 0.000 0.458 375 G N 0.687 109.478 108.800 -0.016 0.000 2.637 375 G HA2 0.365 4.327 3.960 0.002 0.000 0.112 375 G HA3 0.365 4.327 3.960 0.002 0.000 0.112 375 G C -1.693 173.181 174.900 -0.043 0.000 1.181 375 G CA -0.649 44.503 45.100 0.087 0.000 1.150 375 G HN 0.369 nan 8.290 nan 0.000 0.561 376 Y N -0.964 119.340 120.300 0.006 0.000 2.705 376 Y HA 0.681 5.232 4.550 0.002 0.000 0.332 376 Y C 0.791 176.697 175.900 0.010 0.000 1.157 376 Y CA -0.380 57.724 58.100 0.007 0.000 1.091 376 Y CB 1.745 40.208 38.460 0.006 0.000 1.301 376 Y HN 0.729 nan 8.280 nan 0.000 0.488 377 A N 0.603 123.541 122.820 0.197 0.000 2.916 377 A HA 0.374 4.695 4.320 0.002 0.000 0.254 377 A C -0.380 177.257 177.584 0.089 0.000 1.544 377 A CA -0.192 51.912 52.037 0.111 0.000 1.224 377 A CB -1.592 17.459 19.000 0.086 0.000 1.012 377 A HN 0.459 nan 8.150 nan 0.000 0.636 378 V N 1.826 121.792 119.914 0.087 0.000 2.539 378 V HA -0.109 4.013 4.120 0.002 0.000 0.294 378 V C 0.979 177.092 176.094 0.032 0.000 0.994 378 V CA 0.833 63.158 62.300 0.043 0.000 1.169 378 V CB -0.676 31.165 31.823 0.030 0.000 0.898 378 V HN 0.619 nan 8.190 nan 0.000 0.471 379 R N 4.327 124.842 120.500 0.025 0.000 2.267 379 R HA 0.368 4.709 4.340 0.002 0.000 0.319 379 R C 0.965 177.272 176.300 0.012 0.000 1.067 379 R CA 0.063 56.175 56.100 0.021 0.000 0.936 379 R CB 0.943 31.256 30.300 0.022 0.000 1.006 379 R HN 0.818 nan 8.270 nan 0.000 0.452 380 A N 2.690 125.517 122.820 0.011 0.000 2.268 380 A HA 0.119 4.441 4.320 0.002 0.000 0.221 380 A C 1.204 178.792 177.584 0.006 0.000 1.287 380 A CA 0.939 52.980 52.037 0.006 0.000 0.902 380 A CB -0.085 18.919 19.000 0.006 0.000 0.877 380 A HN 0.814 nan 8.150 nan 0.000 0.487 381 A N -0.802 122.023 122.820 0.009 0.000 1.995 381 A HA 0.234 4.556 4.320 0.002 0.000 0.200 381 A C 1.616 179.205 177.584 0.009 0.000 1.566 381 A CA 0.886 52.929 52.037 0.009 0.000 0.895 381 A CB -0.116 18.891 19.000 0.012 0.000 1.046 381 A HN 0.292 nan 8.150 nan 0.000 0.523 382 D N -0.317 120.090 120.400 0.011 0.000 2.078 382 D HA 0.245 4.886 4.640 0.002 0.000 0.193 382 D C 1.619 177.921 176.300 0.003 0.000 0.990 382 D CA 2.317 56.324 54.000 0.012 0.000 0.827 382 D CB -0.274 40.537 40.800 0.019 0.000 0.975 382 D HN 0.717 nan 8.370 nan 0.000 0.451 383 G N -0.323 108.475 108.800 -0.003 0.000 2.848 383 G HA2 -0.234 3.727 3.960 0.002 0.000 0.246 383 G HA3 -0.234 3.727 3.960 0.002 0.000 0.246 383 G C -1.637 173.249 174.900 -0.023 0.000 1.374 383 G CA 0.407 45.501 45.100 -0.011 0.000 0.982 383 G HN 0.276 nan 8.290 nan 0.000 0.563 384 P HA 0.184 nan 4.420 nan 0.000 0.214 384 P C 1.585 178.856 177.300 -0.048 0.000 1.167 384 P CA 1.913 64.990 63.100 -0.038 0.000 0.882 384 P CB -0.785 30.896 31.700 -0.031 0.000 0.777 385 G N 2.441 111.218 108.800 -0.038 0.000 2.882 385 G HA2 -0.153 3.809 3.960 0.002 0.000 0.229 385 G HA3 -0.153 3.809 3.960 0.002 0.000 0.229 385 G C -0.505 174.347 174.900 -0.081 0.000 0.894 385 G CA 0.123 45.196 45.100 -0.046 0.000 0.963 385 G HN 0.338 nan 8.290 nan 0.000 0.415 386 D N 1.524 121.855 120.400 -0.114 0.000 2.358 386 D HA 0.268 4.909 4.640 0.002 0.000 0.258 386 D C 0.661 176.794 176.300 -0.279 0.000 1.223 386 D CA -0.076 53.812 54.000 -0.187 0.000 0.886 386 D CB 0.603 41.282 40.800 -0.201 0.000 1.120 386 D HN 0.223 nan 8.370 nan 0.000 0.482 387 R N 1.863 122.221 120.500 -0.236 0.000 2.486 387 R HA 0.376 4.717 4.340 0.002 0.000 0.286 387 R C -0.336 175.824 176.300 -0.234 0.000 0.999 387 R CA -0.776 55.219 56.100 -0.175 0.000 0.993 387 R CB 0.390 30.660 30.300 -0.050 0.000 1.084 387 R HN 0.373 nan 8.270 nan 0.000 0.487 388 F N 2.526 122.486 119.950 0.016 0.000 2.375 388 F HA 0.338 4.866 4.527 0.002 0.000 0.362 388 F C 1.095 176.920 175.800 0.043 0.000 1.129 388 F CA -0.483 57.531 58.000 0.024 0.000 1.154 388 F CB 0.222 39.232 39.000 0.017 0.000 1.205 388 F HN 0.207 nan 8.300 nan 0.000 0.513 389 I N 5.905 126.581 120.570 0.178 0.000 2.574 389 I HA -0.036 4.135 4.170 0.002 0.000 0.291 389 I C 1.537 177.732 176.117 0.131 0.000 1.131 389 I CA 0.189 61.587 61.300 0.163 0.000 1.352 389 I CB 0.236 38.334 38.000 0.164 0.000 1.431 389 I HN 0.690 nan 8.210 nan 0.000 0.543 390 I N 3.296 123.934 120.570 0.114 0.000 3.550 390 I HA 0.352 4.523 4.170 0.002 0.000 0.295 390 I C 0.852 176.994 176.117 0.041 0.000 1.291 390 I CA 0.166 61.509 61.300 0.072 0.000 1.298 390 I CB -0.553 37.479 38.000 0.053 0.000 1.026 390 I HN 0.682 nan 8.210 nan 0.000 0.491 391 G N 1.053 109.874 108.800 0.036 0.000 2.315 391 G HA2 -0.043 3.918 3.960 0.002 0.000 0.296 391 G HA3 -0.043 3.918 3.960 0.002 0.000 0.296 391 G C -1.536 173.353 174.900 -0.019 0.000 1.289 391 G CA -0.609 44.495 45.100 0.006 0.000 0.996 391 G HN 0.378 nan 8.290 nan 0.000 0.487 392 E N -0.418 119.760 120.200 -0.036 0.000 2.187 392 E HA 0.586 4.938 4.350 0.002 0.000 0.268 392 E C -0.432 176.133 176.600 -0.057 0.000 0.896 392 E CA -0.484 55.879 56.400 -0.062 0.000 0.766 392 E CB 1.698 31.356 29.700 -0.071 0.000 1.142 392 E HN 0.557 nan 8.360 nan 0.000 0.408 393 S N 3.249 118.911 115.700 -0.064 0.000 2.489 393 S HA 0.200 4.672 4.470 0.002 0.000 0.277 393 S C -0.598 173.959 174.600 -0.072 0.000 1.230 393 S CA -0.382 57.778 58.200 -0.067 0.000 1.053 393 S CB 0.598 63.762 63.200 -0.060 0.000 0.955 393 S HN 0.445 nan 8.310 nan 0.000 0.488 394 Q N 2.537 122.291 119.800 -0.078 0.000 2.301 394 Q HA 0.582 4.923 4.340 0.002 0.000 0.267 394 Q C 1.154 177.103 176.000 -0.085 0.000 1.035 394 Q CA -0.643 55.118 55.803 -0.070 0.000 0.856 394 Q CB 1.469 30.171 28.738 -0.059 0.000 1.337 394 Q HN 0.780 nan 8.270 nan 0.000 0.450 395 A N 1.450 124.236 122.820 -0.057 0.000 1.892 395 A HA -0.174 4.148 4.320 0.002 0.000 0.218 395 A C 1.753 179.288 177.584 -0.082 0.000 1.188 395 A CA 2.199 54.209 52.037 -0.045 0.000 0.631 395 A CB -1.097 17.901 19.000 -0.003 0.000 0.822 395 A HN 0.918 nan 8.150 nan 0.000 0.447 396 G N -1.384 107.375 108.800 -0.069 0.000 2.712 396 G HA2 0.197 4.158 3.960 0.002 0.000 0.212 396 G HA3 0.197 4.158 3.960 0.002 0.000 0.212 396 G C 0.537 175.376 174.900 -0.102 0.000 1.142 396 G CA 0.197 45.256 45.100 -0.068 0.000 0.789 396 G HN 0.574 nan 8.290 nan 0.000 0.535 397 E N -0.484 119.638 120.200 -0.131 0.000 2.256 397 E HA 0.334 4.686 4.350 0.002 0.000 0.267 397 E C -1.054 175.428 176.600 -0.197 0.000 0.892 397 E CA -0.779 55.540 56.400 -0.135 0.000 0.775 397 E CB 1.869 31.516 29.700 -0.089 0.000 1.207 397 E HN 0.031 nan 8.360 nan 0.000 0.420 398 Q N 2.452 122.143 119.800 -0.182 0.000 2.314 398 Q HA 0.204 4.546 4.340 0.002 0.000 0.258 398 Q C -2.445 173.485 176.000 -0.117 0.000 0.954 398 Q CA -1.584 54.106 55.803 -0.188 0.000 0.890 398 Q CB 0.740 29.395 28.738 -0.138 0.000 1.210 398 Q HN 0.068 nan 8.270 nan 0.000 0.410 399 P HA 0.065 nan 4.420 nan 0.000 0.269 399 P C -0.930 176.344 177.300 -0.043 0.000 1.252 399 P CA 0.027 63.089 63.100 -0.064 0.000 0.780 399 P CB 0.564 32.233 31.700 -0.051 0.000 0.829 400 T N 4.452 118.983 114.554 -0.038 0.000 4.309 400 T HA 0.137 4.488 4.350 0.002 0.000 0.242 400 T C 0.203 174.891 174.700 -0.020 0.000 1.142 400 T CA 0.137 62.221 62.100 -0.027 0.000 1.042 400 T CB -0.632 68.221 68.868 -0.025 0.000 1.366 400 T HN 0.336 nan 8.240 nan 0.000 0.942 401 Q N 0.329 120.119 119.800 -0.017 0.000 2.831 401 Q HA 0.536 4.877 4.340 0.002 0.000 0.322 401 Q C -0.839 175.158 176.000 -0.005 0.000 0.923 401 Q CA -0.744 55.053 55.803 -0.010 0.000 0.767 401 Q CB 2.283 31.016 28.738 -0.008 0.000 1.469 401 Q HN 0.203 nan 8.270 nan 0.000 0.496 402 T N 0.349 114.902 114.554 -0.000 0.000 3.422 402 T HA 0.185 4.536 4.350 0.002 0.000 0.327 402 T C -0.743 173.963 174.700 0.009 0.000 0.840 402 T CA -0.380 61.722 62.100 0.004 0.000 1.126 402 T CB 0.762 69.630 68.868 0.001 0.000 1.008 402 T HN 0.258 nan 8.240 nan 0.000 0.485 403 V N 5.674 125.598 119.914 0.017 0.000 2.441 403 V HA 0.064 4.185 4.120 0.002 0.000 0.279 403 V C 0.758 176.867 176.094 0.024 0.000 0.990 403 V CA 0.386 62.703 62.300 0.027 0.000 1.116 403 V CB -0.478 31.368 31.823 0.037 0.000 0.977 403 V HN 0.703 nan 8.190 nan 0.000 0.470 404 M N 7.975 127.587 119.600 0.020 0.000 2.283 404 M HA 0.427 4.908 4.480 0.002 0.000 0.314 404 M C -2.130 174.186 176.300 0.028 0.000 1.153 404 M CA -2.712 52.597 55.300 0.015 0.000 1.084 404 M CB 0.568 33.167 32.600 -0.001 0.000 1.468 404 M HN 0.234 nan 8.290 nan 0.000 0.474 405 P HA 0.142 nan 4.420 nan 0.000 0.268 405 P C 0.702 178.036 177.300 0.057 0.000 1.205 405 P CA 0.813 63.935 63.100 0.037 0.000 0.771 405 P CB 0.617 32.333 31.700 0.027 0.000 0.858 406 G N 2.205 111.054 108.800 0.082 0.000 2.358 406 G HA2 -0.214 3.747 3.960 0.002 0.000 0.224 406 G HA3 -0.214 3.747 3.960 0.002 0.000 0.224 406 G C 0.150 175.178 174.900 0.213 0.000 1.073 406 G CA -0.066 45.121 45.100 0.145 0.000 0.635 406 G HN 0.578 nan 8.290 nan 0.000 0.509 407 Q N -0.270 119.635 119.800 0.175 0.000 2.222 407 Q HA 0.793 5.134 4.340 0.002 0.000 0.211 407 Q C -0.104 175.977 176.000 0.136 0.000 1.013 407 Q CA -0.322 55.601 55.803 0.200 0.000 0.993 407 Q CB 2.146 30.966 28.738 0.137 0.000 1.151 407 Q HN 0.540 nan 8.270 nan 0.000 0.544 408 V N 0.405 120.404 119.914 0.142 0.000 3.000 408 V HA 0.394 4.515 4.120 0.002 0.000 0.300 408 V C -1.453 174.732 176.094 0.152 0.000 1.251 408 V CA -0.679 61.706 62.300 0.140 0.000 0.972 408 V CB 2.211 34.120 31.823 0.143 0.000 1.065 408 V HN 0.729 nan 8.190 nan 0.000 0.431 409 M N 3.556 123.233 119.600 0.128 0.000 2.294 409 M HA 0.670 5.151 4.480 0.002 0.000 0.335 409 M C -0.398 175.914 176.300 0.020 0.000 1.079 409 M CA -0.782 54.559 55.300 0.069 0.000 0.982 409 M CB 1.547 34.167 32.600 0.034 0.000 1.651 409 M HN 0.663 nan 8.290 nan 0.000 0.437 410 R N 3.045 123.488 120.500 -0.095 0.000 2.442 410 R HA 0.509 4.850 4.340 0.002 0.000 0.291 410 R C -1.807 174.373 176.300 -0.200 0.000 1.069 410 R CA -0.010 55.890 56.100 -0.333 0.000 1.022 410 R CB 0.776 30.857 30.300 -0.365 0.000 0.976 410 R HN 0.548 nan 8.270 nan 0.000 0.443 411 V N 5.237 125.030 119.914 -0.202 0.000 2.623 411 V HA 0.444 4.566 4.120 0.002 0.000 0.304 411 V C -0.651 175.388 176.094 -0.092 0.000 1.054 411 V CA -0.312 61.927 62.300 -0.102 0.000 0.882 411 V CB 2.105 33.904 31.823 -0.039 0.000 1.002 411 V HN 1.048 nan 8.190 nan 0.000 0.424 412 T N 2.184 116.697 114.554 -0.069 0.000 2.904 412 T HA 0.312 4.664 4.350 0.002 0.000 0.290 412 T C 0.448 175.140 174.700 -0.013 0.000 1.018 412 T CA 0.045 62.117 62.100 -0.046 0.000 1.075 412 T CB 1.157 70.002 68.868 -0.040 0.000 0.986 412 T HN 0.920 nan 8.240 nan 0.000 0.523 413 T N 1.243 115.795 114.554 -0.003 0.000 2.849 413 T HA 0.322 4.673 4.350 0.002 0.000 0.289 413 T C 1.661 176.379 174.700 0.031 0.000 1.010 413 T CA 1.583 63.691 62.100 0.014 0.000 1.161 413 T CB -1.133 67.742 68.868 0.012 0.000 0.989 413 T HN 1.818 nan 8.240 nan 0.000 0.523 414 G N 2.792 111.623 108.800 0.051 0.000 2.176 414 G HA2 -0.077 3.885 3.960 0.002 0.000 0.253 414 G HA3 -0.077 3.885 3.960 0.002 0.000 0.253 414 G C 0.309 175.302 174.900 0.155 0.000 0.979 414 G CA 0.107 45.262 45.100 0.091 0.000 0.641 414 G HN 1.352 nan 8.290 nan 0.000 0.530 415 A N 0.668 123.546 122.820 0.098 0.000 2.286 415 A HA 0.817 5.138 4.320 0.002 0.000 0.286 415 A C -1.754 175.888 177.584 0.097 0.000 1.097 415 A CA -0.992 51.079 52.037 0.057 0.000 0.821 415 A CB 0.712 19.703 19.000 -0.015 0.000 1.076 415 A HN 0.176 nan 8.150 nan 0.000 0.490 416 P HA 0.373 nan 4.420 nan 0.000 0.274 416 P C -0.805 176.516 177.300 0.034 0.000 1.237 416 P CA 0.009 63.109 63.100 -0.001 0.000 0.793 416 P CB 0.461 31.923 31.700 -0.397 0.000 0.977 417 I N 2.747 123.372 120.570 0.091 0.000 2.412 417 I HA 0.365 4.537 4.170 0.002 0.000 0.296 417 I C -1.817 174.324 176.117 0.040 0.000 0.987 417 I CA -2.305 59.029 61.300 0.057 0.000 1.180 417 I CB 1.832 39.873 38.000 0.068 0.000 1.340 417 I HN 0.259 nan 8.210 nan 0.000 0.455 418 P HA 0.191 nan 4.420 nan 0.000 0.287 418 P C -0.604 176.711 177.300 0.024 0.000 1.296 418 P CA -0.734 62.376 63.100 0.015 0.000 0.811 418 P CB 0.782 32.486 31.700 0.007 0.000 1.211 419 C N 0.535 119.846 119.300 0.019 0.000 3.585 419 C HA 0.379 4.841 4.460 0.002 0.000 0.575 419 C C 1.810 176.813 174.990 0.022 0.000 1.068 419 C CA 0.637 59.667 59.018 0.021 0.000 1.113 419 C CB -2.069 25.681 27.740 0.016 0.000 1.381 419 C HN 0.750 nan 8.230 nan 0.000 0.635 420 G N 0.124 108.940 108.800 0.027 0.000 2.561 420 G HA2 0.620 4.581 3.960 0.002 0.000 0.197 420 G HA3 0.620 4.581 3.960 0.002 0.000 0.197 420 G C 0.058 174.976 174.900 0.030 0.000 1.250 420 G CA 0.833 45.950 45.100 0.030 0.000 0.703 420 G HN 0.756 nan 8.290 nan 0.000 0.625 421 A N 0.344 123.184 122.820 0.032 0.000 2.564 421 A HA 0.570 4.892 4.320 0.002 0.000 0.288 421 A C -1.523 176.078 177.584 0.027 0.000 1.164 421 A CA 0.062 52.117 52.037 0.030 0.000 0.712 421 A CB 1.164 20.184 19.000 0.034 0.000 1.303 421 A HN 0.261 nan 8.150 nan 0.000 0.418 422 D N 0.658 121.072 120.400 0.022 0.000 2.994 422 D HA 0.469 5.110 4.640 0.002 0.000 0.240 422 D C 0.649 176.961 176.300 0.020 0.000 1.195 422 D CA 0.349 54.359 54.000 0.017 0.000 0.957 422 D CB -0.227 40.580 40.800 0.012 0.000 1.105 422 D HN 0.705 nan 8.370 nan 0.000 0.477 423 A N -0.048 122.790 122.820 0.029 0.000 2.275 423 A HA 0.620 4.942 4.320 0.002 0.000 0.276 423 A C 0.477 178.083 177.584 0.036 0.000 1.232 423 A CA -0.132 51.928 52.037 0.038 0.000 0.814 423 A CB 0.463 19.495 19.000 0.053 0.000 1.145 423 A HN 0.655 nan 8.150 nan 0.000 0.508 424 V N -3.104 116.842 119.914 0.052 0.000 3.185 424 V HA 0.350 4.471 4.120 0.002 0.000 0.279 424 V C -0.131 176.010 176.094 0.079 0.000 1.966 424 V CA 0.236 62.567 62.300 0.052 0.000 0.940 424 V CB 0.630 32.471 31.823 0.028 0.000 1.235 424 V HN 1.363 nan 8.190 nan 0.000 0.452 425 V N -0.750 119.209 119.914 0.074 0.000 6.387 425 V HA 0.418 4.539 4.120 0.002 0.000 0.080 425 V C -1.268 174.863 176.094 0.061 0.000 0.968 425 V CA 0.962 63.314 62.300 0.087 0.000 0.764 425 V CB 0.387 32.332 31.823 0.203 0.000 1.166 425 V HN 1.207 nan 8.190 nan 0.000 0.709 426 Q N -0.225 119.617 119.800 0.072 0.000 2.960 426 Q HA -0.063 4.278 4.340 0.002 0.000 0.149 426 Q C -0.961 175.075 176.000 0.059 0.000 1.363 426 Q CA 0.195 56.028 55.803 0.049 0.000 0.568 426 Q CB -0.095 28.661 28.738 0.031 0.000 0.625 426 Q HN 0.417 nan 8.270 nan 0.000 0.371 427 V N 3.687 123.631 119.914 0.050 0.000 2.304 427 V HA -0.062 4.060 4.120 0.002 0.000 0.239 427 V C 0.913 177.028 176.094 0.035 0.000 1.201 427 V CA 1.885 64.215 62.300 0.050 0.000 1.254 427 V CB -0.714 31.130 31.823 0.036 0.000 1.335 427 V HN 0.761 nan 8.190 nan 0.000 0.491 428 E N 0.459 120.680 120.200 0.034 0.000 2.186 428 E HA -0.043 4.309 4.350 0.002 0.000 0.244 428 E C 0.738 177.343 176.600 0.007 0.000 1.089 428 E CA -0.041 56.370 56.400 0.018 0.000 1.667 428 E CB 0.028 29.735 29.700 0.013 0.000 3.574 428 E HN 0.544 nan 8.360 nan 0.000 1.014 429 D N 1.643 122.046 120.400 0.004 0.000 2.146 429 D HA -0.035 4.607 4.640 0.002 0.000 0.209 429 D C 1.185 177.454 176.300 -0.052 0.000 0.973 429 D CA 1.607 55.594 54.000 -0.023 0.000 0.860 429 D CB -0.251 40.533 40.800 -0.027 0.000 1.015 429 D HN 0.229 nan 8.370 nan 0.000 0.465 430 T N 0.675 115.187 114.554 -0.070 0.000 2.825 430 T HA 0.333 4.684 4.350 0.002 0.000 0.270 430 T C 1.024 175.692 174.700 -0.053 0.000 0.919 430 T CA 0.505 62.517 62.100 -0.146 0.000 1.159 430 T CB -0.530 68.151 68.868 -0.311 0.000 0.889 430 T HN 0.171 nan 8.240 nan 0.000 0.565 431 E N 2.138 122.304 120.200 -0.057 0.000 2.409 431 E HA 0.462 4.813 4.350 0.002 0.000 0.198 431 E C 1.477 178.067 176.600 -0.016 0.000 1.024 431 E CA 1.004 57.388 56.400 -0.027 0.000 0.861 431 E CB -1.499 28.182 29.700 -0.032 0.000 0.788 431 E HN 2.556 nan 8.360 nan 0.000 0.521 432 L N -2.658 118.547 121.223 -0.030 0.000 2.629 432 L HA 0.124 4.466 4.340 0.002 0.000 0.595 432 L C 1.766 178.625 176.870 -0.017 0.000 1.000 432 L CA 0.847 55.684 54.840 -0.004 0.000 1.304 432 L CB -2.937 39.146 42.059 0.039 0.000 1.841 432 L HN 1.330 nan 8.230 nan 0.000 0.901 433 I N 0.625 121.175 120.570 -0.033 0.000 2.235 433 I HA 0.865 5.036 4.170 0.002 0.000 0.241 433 I C 1.561 177.667 176.117 -0.019 0.000 1.085 433 I CA 3.299 64.578 61.300 -0.035 0.000 1.378 433 I CB -0.723 37.243 38.000 -0.056 0.000 1.076 433 I HN 2.882 nan 8.210 nan 0.000 0.415 434 R N -0.810 119.684 120.500 -0.011 0.000 2.728 434 R HA 0.759 5.101 4.340 0.002 0.000 0.274 434 R C -0.595 175.713 176.300 0.012 0.000 1.032 434 R CA 0.387 56.487 56.100 -0.001 0.000 0.866 434 R CB -0.265 30.031 30.300 -0.007 0.000 1.263 434 R HN 1.820 nan 8.270 nan 0.000 0.475 435 E N 0.289 120.498 120.200 0.015 0.000 3.386 435 E HA 0.650 5.002 4.350 0.002 0.000 0.236 435 E C 0.266 176.876 176.600 0.016 0.000 1.227 435 E CA 0.137 56.549 56.400 0.020 0.000 0.970 435 E CB 0.618 30.331 29.700 0.022 0.000 1.343 435 E HN 1.963 nan 8.360 nan 0.000 0.397 436 S N -0.042 115.667 115.700 0.016 0.000 2.584 436 S HA 0.514 4.985 4.470 0.002 0.000 0.270 436 S C 1.086 175.695 174.600 0.016 0.000 1.346 436 S CA 0.830 59.039 58.200 0.015 0.000 1.018 436 S CB -0.369 62.840 63.200 0.016 0.000 0.899 436 S HN 2.065 nan 8.310 nan 0.000 0.542 437 D N -0.986 119.422 120.400 0.013 0.000 3.241 437 D HA 0.470 5.111 4.640 0.002 0.000 0.248 437 D C 0.813 177.119 176.300 0.010 0.000 1.093 437 D CA 1.638 55.645 54.000 0.012 0.000 0.940 437 D CB -2.464 38.345 40.800 0.015 0.000 0.980 437 D HN 2.412 nan 8.370 nan 0.000 0.421 438 D N -1.832 118.573 120.400 0.009 0.000 2.708 438 D HA 0.363 5.005 4.640 0.002 0.000 0.236 438 D C 2.350 178.654 176.300 0.008 0.000 1.146 438 D CA 1.491 55.495 54.000 0.007 0.000 0.662 438 D CB -2.111 38.693 40.800 0.006 0.000 1.059 438 D HN 2.575 nan 8.370 nan 0.000 0.428 439 G N -1.884 106.922 108.800 0.009 0.000 2.318 439 G HA2 0.173 4.134 3.960 0.002 0.000 0.272 439 G HA3 0.173 4.134 3.960 0.002 0.000 0.272 439 G C 1.254 176.159 174.900 0.009 0.000 0.845 439 G CA 2.023 47.130 45.100 0.011 0.000 1.153 439 G HN 2.067 nan 8.290 nan 0.000 0.460 440 T N -1.537 113.023 114.554 0.009 0.000 2.837 440 T HA 0.603 4.954 4.350 0.002 0.000 0.248 440 T C 1.163 175.867 174.700 0.007 0.000 1.033 440 T CA 2.487 64.591 62.100 0.007 0.000 1.150 440 T CB -0.004 68.868 68.868 0.006 0.000 0.865 440 T HN 1.324 nan 8.240 nan 0.000 0.425 441 E N -0.080 120.128 120.200 0.013 0.000 2.264 441 E HA 0.693 5.045 4.350 0.002 0.000 0.260 441 E C -0.344 176.273 176.600 0.028 0.000 0.961 441 E CA -0.078 56.333 56.400 0.018 0.000 0.834 441 E CB 0.376 30.089 29.700 0.021 0.000 1.230 441 E HN 0.724 nan 8.360 nan 0.000 0.412 442 E N -0.386 119.838 120.200 0.041 0.000 3.846 442 E HA 0.530 4.881 4.350 0.002 0.000 0.216 442 E C 1.023 177.662 176.600 0.065 0.000 1.092 442 E CA 0.180 56.611 56.400 0.052 0.000 1.370 442 E CB -0.375 29.363 29.700 0.063 0.000 1.227 442 E HN 1.869 nan 8.360 nan 0.000 0.442 443 L N 0.373 121.633 121.223 0.061 0.000 3.777 443 L HA 0.226 4.567 4.340 0.002 0.000 0.268 443 L C 0.693 177.572 176.870 0.014 0.000 1.223 443 L CA 1.809 56.692 54.840 0.071 0.000 0.848 443 L CB -1.392 40.726 42.059 0.098 0.000 1.215 443 L HN 0.574 nan 8.230 nan 0.000 0.445 444 E N -0.422 119.780 120.200 0.003 0.000 2.642 444 E HA 0.636 4.987 4.350 0.002 0.000 0.284 444 E C -0.580 175.982 176.600 -0.062 0.000 1.039 444 E CA -0.097 56.264 56.400 -0.064 0.000 0.777 444 E CB 1.585 31.247 29.700 -0.064 0.000 1.473 444 E HN 0.463 nan 8.360 nan 0.000 0.388 445 V N 1.228 121.079 119.914 -0.105 0.000 2.546 445 V HA 0.717 4.839 4.120 0.002 0.000 0.284 445 V C 0.591 176.556 176.094 -0.214 0.000 1.050 445 V CA -0.217 61.958 62.300 -0.208 0.000 0.981 445 V CB 0.875 32.512 31.823 -0.311 0.000 0.990 445 V HN 0.579 nan 8.190 nan 0.000 0.474 446 R N 4.121 124.481 120.500 -0.233 0.000 2.755 446 R HA 0.720 5.061 4.340 0.002 0.000 0.268 446 R C -0.282 175.904 176.300 -0.189 0.000 1.295 446 R CA 0.404 56.402 56.100 -0.170 0.000 1.379 446 R CB -0.206 30.022 30.300 -0.119 0.000 1.170 446 R HN 2.347 nan 8.270 nan 0.000 0.584 447 I N 2.221 122.686 120.570 -0.175 0.000 2.395 447 I HA 0.545 4.716 4.170 0.002 0.000 0.289 447 I C 1.347 177.408 176.117 -0.093 0.000 1.023 447 I CA -0.743 60.470 61.300 -0.145 0.000 1.350 447 I CB 0.446 38.370 38.000 -0.126 0.000 1.409 447 I HN 0.702 nan 8.210 nan 0.000 0.507 448 L N 4.522 125.701 121.223 -0.075 0.000 1.893 448 L HA 0.303 4.644 4.340 0.002 0.000 0.218 448 L C 0.381 177.227 176.870 -0.040 0.000 1.124 448 L CA 1.073 55.882 54.840 -0.051 0.000 0.850 448 L CB -0.436 41.599 42.059 -0.040 0.000 0.904 448 L HN 0.598 nan 8.230 nan 0.000 0.462 449 V N -1.853 118.042 119.914 -0.031 0.000 3.188 449 V HA 0.156 4.277 4.120 0.002 0.000 0.305 449 V C -0.954 175.130 176.094 -0.018 0.000 1.232 449 V CA -0.954 61.333 62.300 -0.023 0.000 1.043 449 V CB 1.909 33.721 31.823 -0.018 0.000 1.068 449 V HN 0.349 nan 8.190 nan 0.000 0.439 450 Q N 1.353 121.146 119.800 -0.013 0.000 2.275 450 Q HA 0.150 4.491 4.340 0.002 0.000 0.293 450 Q C 1.037 177.034 176.000 -0.005 0.000 1.129 450 Q CA 0.604 56.403 55.803 -0.007 0.000 0.971 450 Q CB 0.626 29.361 28.738 -0.004 0.000 1.098 450 Q HN 0.884 nan 8.270 nan 0.000 0.386 451 A N 5.327 128.144 122.820 -0.004 0.000 1.822 451 A HA -0.049 4.273 4.320 0.002 0.000 0.214 451 A C 0.525 178.109 177.584 -0.000 0.000 1.245 451 A CA 1.213 53.249 52.037 -0.002 0.000 0.608 451 A CB 0.247 19.247 19.000 0.000 0.000 0.896 451 A HN 0.826 nan 8.150 nan 0.000 0.457 452 R N -2.727 117.774 120.500 0.002 0.000 2.868 452 R HA 0.250 4.592 4.340 0.002 0.000 0.262 452 R C -3.075 173.227 176.300 0.002 0.000 1.163 452 R CA -1.110 54.991 56.100 0.002 0.000 1.105 452 R CB -0.078 30.223 30.300 0.001 0.000 1.270 452 R HN 0.074 nan 8.270 nan 0.000 0.437 453 P HA -0.204 nan 4.420 nan 0.000 0.219 453 P C 0.781 178.082 177.300 0.002 0.000 1.161 453 P CA 2.159 65.262 63.100 0.004 0.000 0.909 453 P CB 0.029 31.732 31.700 0.005 0.000 0.793 454 G N -0.583 108.216 108.800 -0.001 0.000 3.161 454 G HA2 0.238 4.199 3.960 0.002 0.000 0.328 454 G HA3 0.238 4.199 3.960 0.002 0.000 0.328 454 G C 0.240 175.133 174.900 -0.011 0.000 1.037 454 G CA -0.219 44.877 45.100 -0.007 0.000 1.416 454 G HN 0.221 nan 8.290 nan 0.000 0.486 455 Q N 1.079 120.871 119.800 -0.013 0.000 2.596 455 Q HA 0.115 4.457 4.340 0.002 0.000 0.190 455 Q C -0.397 175.589 176.000 -0.023 0.000 0.905 455 Q CA 0.162 55.957 55.803 -0.012 0.000 0.846 455 Q CB 0.841 29.577 28.738 -0.003 0.000 1.117 455 Q HN 0.321 nan 8.270 nan 0.000 0.630 456 D N 1.006 121.394 120.400 -0.020 0.000 2.795 456 D HA 0.377 5.018 4.640 0.002 0.000 0.335 456 D C -0.905 175.374 176.300 -0.035 0.000 1.262 456 D CA 0.103 54.087 54.000 -0.027 0.000 0.885 456 D CB 0.824 41.619 40.800 -0.008 0.000 1.047 456 D HN 0.231 nan 8.370 nan 0.000 0.500 457 I N 0.147 120.678 120.570 -0.065 0.000 2.582 457 I HA 0.319 4.490 4.170 0.002 0.000 0.292 457 I C 0.082 176.103 176.117 -0.160 0.000 1.066 457 I CA -0.847 60.410 61.300 -0.071 0.000 1.053 457 I CB 2.732 40.710 38.000 -0.037 0.000 1.241 457 I HN -0.332 nan 8.210 nan 0.000 0.421 458 R N 6.558 126.962 120.500 -0.160 0.000 2.230 458 R HA 0.353 4.694 4.340 0.002 0.000 0.337 458 R C -2.405 173.814 176.300 -0.136 0.000 1.063 458 R CA -1.513 54.432 56.100 -0.258 0.000 0.935 458 R CB 0.879 31.079 30.300 -0.166 0.000 1.121 458 R HN 0.269 nan 8.270 nan 0.000 0.486 459 P HA 0.006 nan 4.420 nan 0.000 0.272 459 P C 0.012 177.310 177.300 -0.002 0.000 1.240 459 P CA -0.146 62.939 63.100 -0.026 0.000 0.791 459 P CB 0.807 32.507 31.700 -0.000 0.000 0.978 460 I N 0.664 121.230 120.570 -0.007 0.000 2.821 460 I HA -0.012 4.159 4.170 0.002 0.000 0.294 460 I C 1.784 177.902 176.117 0.003 0.000 1.210 460 I CA 1.499 62.786 61.300 -0.022 0.000 1.430 460 I CB -1.015 36.985 38.000 0.001 0.000 1.356 460 I HN 0.796 nan 8.210 nan 0.000 0.563 461 G N 4.212 113.006 108.800 -0.011 0.000 2.241 461 G HA2 -0.322 3.639 3.960 0.002 0.000 0.244 461 G HA3 -0.322 3.639 3.960 0.002 0.000 0.244 461 G C 1.191 176.104 174.900 0.021 0.000 0.998 461 G CA 0.404 45.505 45.100 0.001 0.000 0.621 461 G HN 0.832 nan 8.290 nan 0.000 0.519 462 H N 1.020 120.059 119.070 -0.051 0.000 2.292 462 H HA -0.159 4.398 4.556 0.001 0.000 0.292 462 H C 2.030 177.337 175.328 -0.037 0.000 1.100 462 H CA 2.455 58.479 56.048 -0.040 0.000 1.238 462 H CB 0.142 29.878 29.762 -0.043 0.000 1.355 462 H HN 0.472 nan 8.280 nan 0.000 0.484 463 D N -0.126 120.229 120.400 -0.075 0.000 2.216 463 D HA 0.205 4.847 4.640 0.002 0.000 0.208 463 D C 0.365 176.607 176.300 -0.097 0.000 0.960 463 D CA 0.770 54.694 54.000 -0.126 0.000 0.861 463 D CB 0.848 41.626 40.800 -0.037 0.000 0.985 463 D HN 0.309 nan 8.370 nan 0.000 0.493 464 I N 0.169 120.701 120.570 -0.063 0.000 2.692 464 I HA 0.198 4.370 4.170 0.002 0.000 0.293 464 I C -0.392 175.706 176.117 -0.032 0.000 1.200 464 I CA -0.851 60.422 61.300 -0.045 0.000 1.036 464 I CB 2.734 40.713 38.000 -0.035 0.000 1.258 464 I HN -0.413 nan 8.210 nan 0.000 0.421 465 K N 3.955 124.343 120.400 -0.020 0.000 2.095 465 K HA 0.515 4.837 4.320 0.002 0.000 0.252 465 K C -0.284 176.317 176.600 0.001 0.000 0.977 465 K CA -0.915 55.366 56.287 -0.010 0.000 0.900 465 K CB 1.915 34.411 32.500 -0.007 0.000 1.060 465 K HN 0.508 nan 8.250 nan 0.000 0.449 466 R N -0.178 120.322 120.500 0.001 0.000 2.543 466 R HA 0.078 4.420 4.340 0.002 0.000 0.277 466 R C 0.607 176.912 176.300 0.010 0.000 1.074 466 R CA 1.298 57.402 56.100 0.006 0.000 1.076 466 R CB 0.204 30.505 30.300 0.000 0.000 0.993 466 R HN 0.869 nan 8.270 nan 0.000 0.459 467 G N 2.266 111.079 108.800 0.022 0.000 2.155 467 G HA2 -0.347 3.614 3.960 0.002 0.000 0.257 467 G HA3 -0.347 3.614 3.960 0.002 0.000 0.257 467 G C -0.065 174.881 174.900 0.077 0.000 0.983 467 G CA 0.640 45.745 45.100 0.008 0.000 0.676 467 G HN 0.703 nan 8.290 nan 0.000 0.528 468 E N -0.188 120.073 120.200 0.102 0.000 2.259 468 E HA 0.418 4.769 4.350 0.002 0.000 0.281 468 E C 0.576 177.283 176.600 0.180 0.000 1.027 468 E CA -0.678 55.791 56.400 0.114 0.000 0.838 468 E CB 0.591 30.320 29.700 0.048 0.000 1.066 468 E HN 0.310 nan 8.360 nan 0.000 0.401 469 C N 5.927 125.347 119.300 0.200 0.000 2.566 469 C HA 0.161 4.622 4.460 0.002 0.000 0.393 469 C C 1.577 176.562 174.990 -0.008 0.000 1.309 469 C CA -0.213 58.842 59.018 0.060 0.000 1.801 469 C CB -0.984 26.761 27.740 0.009 0.000 2.493 469 C HN 0.722 nan 8.230 nan 0.000 0.575 470 V N 4.897 124.782 119.914 -0.047 0.000 2.949 470 V HA 0.346 4.468 4.120 0.002 0.000 0.245 470 V C 0.361 176.426 176.094 -0.048 0.000 1.086 470 V CA 0.756 63.033 62.300 -0.037 0.000 1.097 470 V CB -0.592 31.212 31.823 -0.032 0.000 0.762 470 V HN 0.709 nan 8.190 nan 0.000 0.470 471 L N 1.270 122.447 121.223 -0.078 0.000 2.438 471 L HA 0.857 5.198 4.340 0.002 0.000 0.270 471 L C -0.050 176.764 176.870 -0.093 0.000 0.972 471 L CA -0.521 54.280 54.840 -0.065 0.000 0.831 471 L CB 1.746 43.773 42.059 -0.053 0.000 1.273 471 L HN 0.202 nan 8.230 nan 0.000 0.405 472 A N 2.897 125.682 122.820 -0.059 0.000 2.287 472 A HA 0.361 4.683 4.320 0.002 0.000 0.273 472 A C -0.093 177.464 177.584 -0.045 0.000 1.091 472 A CA -0.414 51.588 52.037 -0.059 0.000 0.817 472 A CB 0.636 19.620 19.000 -0.027 0.000 1.069 472 A HN 0.725 nan 8.150 nan 0.000 0.492 473 K N -0.032 120.341 120.400 -0.044 0.000 2.447 473 K HA 0.326 4.647 4.320 0.002 0.000 0.281 473 K C 0.974 177.576 176.600 0.003 0.000 1.031 473 K CA 1.208 57.481 56.287 -0.022 0.000 1.019 473 K CB -0.044 32.445 32.500 -0.019 0.000 0.918 473 K HN 1.533 nan 8.250 nan 0.000 0.476 474 G N 2.644 111.454 108.800 0.018 0.000 2.179 474 G HA2 -0.200 3.761 3.960 0.002 0.000 0.220 474 G HA3 -0.200 3.761 3.960 0.002 0.000 0.220 474 G C -0.015 174.917 174.900 0.055 0.000 0.990 474 G CA 0.013 45.132 45.100 0.032 0.000 0.646 474 G HN 0.628 nan 8.290 nan 0.000 0.517 475 T N 1.185 115.771 114.554 0.055 0.000 2.814 475 T HA 0.359 4.711 4.350 0.002 0.000 0.297 475 T C 0.067 174.854 174.700 0.145 0.000 0.956 475 T CA 0.073 62.220 62.100 0.079 0.000 1.123 475 T CB 0.912 69.804 68.868 0.040 0.000 0.902 475 T HN 0.362 nan 8.240 nan 0.000 0.528 476 H N 3.890 122.985 119.070 0.041 0.000 2.761 476 H HA 0.353 4.911 4.556 0.002 0.000 0.284 476 H C -0.151 175.208 175.328 0.051 0.000 1.105 476 H CA -0.987 55.098 56.048 0.061 0.000 1.352 476 H CB 0.360 30.162 29.762 0.068 0.000 1.423 476 H HN 0.459 nan 8.280 nan 0.000 0.464 477 M N 4.460 124.091 119.600 0.051 0.000 2.200 477 M HA 0.185 4.667 4.480 0.002 0.000 0.355 477 M C 0.416 176.640 176.300 -0.127 0.000 1.283 477 M CA 0.283 55.567 55.300 -0.027 0.000 1.124 477 M CB 0.859 33.475 32.600 0.028 0.000 1.625 477 M HN 0.714 nan 8.290 nan 0.000 0.463 478 G N 3.759 112.503 108.800 -0.094 0.000 3.016 478 G HA2 0.521 4.483 3.960 0.002 0.000 0.270 478 G HA3 0.521 4.483 3.960 0.002 0.000 0.270 478 G C -2.479 172.396 174.900 -0.042 0.000 1.352 478 G CA -1.172 43.875 45.100 -0.089 0.000 1.060 478 G HN 0.459 nan 8.290 nan 0.000 0.538 479 P HA -0.125 nan 4.420 nan 0.000 0.216 479 P C 2.195 179.493 177.300 -0.003 0.000 1.157 479 P CA 2.032 65.121 63.100 -0.017 0.000 0.880 479 P CB 0.164 31.851 31.700 -0.021 0.000 0.791 480 S N -0.582 115.112 115.700 -0.010 0.000 2.383 480 S HA -0.199 4.273 4.470 0.002 0.000 0.229 480 S C 1.744 176.347 174.600 0.004 0.000 1.030 480 S CA 1.525 59.723 58.200 -0.004 0.000 1.002 480 S CB -0.889 62.304 63.200 -0.011 0.000 0.829 480 S HN 0.267 nan 8.310 nan 0.000 0.467 481 E N 1.050 121.252 120.200 0.002 0.000 2.150 481 E HA 0.024 4.375 4.350 0.002 0.000 0.193 481 E C 1.920 178.543 176.600 0.039 0.000 0.985 481 E CA 0.517 56.923 56.400 0.011 0.000 0.814 481 E CB -0.236 29.467 29.700 0.006 0.000 0.752 481 E HN 0.371 nan 8.360 nan 0.000 0.466 482 I N 0.330 120.934 120.570 0.056 0.000 2.315 482 I HA -0.109 4.062 4.170 0.002 0.000 0.248 482 I C 2.240 178.450 176.117 0.154 0.000 1.117 482 I CA 1.489 62.868 61.300 0.132 0.000 1.404 482 I CB -1.449 36.600 38.000 0.083 0.000 1.071 482 I HN 0.168 nan 8.210 nan 0.000 0.419 483 G N 0.805 109.654 108.800 0.082 0.000 2.422 483 G HA2 -0.197 3.764 3.960 0.002 0.000 0.218 483 G HA3 -0.197 3.764 3.960 0.002 0.000 0.218 483 G C 1.860 176.774 174.900 0.024 0.000 1.146 483 G CA 0.217 45.353 45.100 0.061 0.000 0.769 483 G HN 0.291 nan 8.290 nan 0.000 0.547 484 L N -0.081 121.149 121.223 0.012 0.000 2.056 484 L HA 0.079 4.420 4.340 0.002 0.000 0.207 484 L C 2.889 179.737 176.870 -0.037 0.000 1.078 484 L CA 0.636 55.468 54.840 -0.013 0.000 0.749 484 L CB -0.161 41.890 42.059 -0.013 0.000 0.901 484 L HN 0.216 nan 8.230 nan 0.000 0.433 485 L N -0.589 120.616 121.223 -0.031 0.000 2.042 485 L HA -0.233 4.108 4.340 0.002 0.000 0.210 485 L C 2.807 179.543 176.870 -0.223 0.000 1.076 485 L CA 1.307 56.091 54.840 -0.094 0.000 0.749 485 L CB -0.775 41.263 42.059 -0.035 0.000 0.893 485 L HN 0.293 nan 8.230 nan 0.000 0.432 486 A N -0.522 122.159 122.820 -0.232 0.000 1.933 486 A HA -0.193 4.128 4.320 0.002 0.000 0.218 486 A C 2.345 179.841 177.584 -0.147 0.000 1.175 486 A CA 2.233 54.097 52.037 -0.288 0.000 0.628 486 A CB -0.876 18.075 19.000 -0.082 0.000 0.814 486 A HN 0.396 nan 8.150 nan 0.000 0.444 487 T N -0.067 114.438 114.554 -0.082 0.000 2.720 487 T HA -0.135 4.217 4.350 0.002 0.000 0.268 487 T C 1.729 176.393 174.700 -0.060 0.000 1.037 487 T CA 2.053 64.120 62.100 -0.054 0.000 1.144 487 T CB -0.550 68.296 68.868 -0.037 0.000 0.864 487 T HN 0.730 nan 8.240 nan 0.000 0.444 488 V N -1.147 118.723 119.914 -0.073 0.000 3.647 488 V HA 0.586 4.708 4.120 0.002 0.000 0.279 488 V C 1.458 177.507 176.094 -0.074 0.000 1.314 488 V CA 0.223 62.488 62.300 -0.058 0.000 1.125 488 V CB -0.879 30.919 31.823 -0.041 0.000 0.907 488 V HN 0.550 nan 8.190 nan 0.000 0.434 489 G N 0.529 109.256 108.800 -0.122 0.000 2.198 489 G HA2 -0.205 3.756 3.960 0.002 0.000 0.260 489 G HA3 -0.205 3.756 3.960 0.002 0.000 0.260 489 G C 0.031 174.846 174.900 -0.141 0.000 1.025 489 G CA 0.258 45.274 45.100 -0.139 0.000 0.769 489 G HN 0.969 nan 8.290 nan 0.000 0.507 490 V N 1.637 121.451 119.914 -0.166 0.000 2.270 490 V HA 0.435 4.556 4.120 0.002 0.000 0.263 490 V C 1.481 177.471 176.094 -0.173 0.000 1.066 490 V CA 0.595 62.825 62.300 -0.116 0.000 0.857 490 V CB 0.706 32.489 31.823 -0.067 0.000 1.099 490 V HN 0.670 nan 8.190 nan 0.000 0.476 491 T N -0.202 114.268 114.554 -0.140 0.000 3.060 491 T HA 0.243 4.595 4.350 0.002 0.000 0.249 491 T C 0.432 175.222 174.700 0.150 0.000 1.079 491 T CA -0.007 62.054 62.100 -0.065 0.000 1.013 491 T CB 0.343 69.197 68.868 -0.023 0.000 0.975 491 T HN 0.447 nan 8.240 nan 0.000 0.518 492 E N 0.812 121.051 120.200 0.066 0.000 2.224 492 E HA 0.680 5.031 4.350 0.002 0.000 0.265 492 E C -1.592 175.034 176.600 0.044 0.000 0.878 492 E CA -0.634 55.804 56.400 0.065 0.000 0.759 492 E CB 2.614 32.339 29.700 0.041 0.000 1.164 492 E HN 0.103 nan 8.360 nan 0.000 0.414 493 V N 2.076 122.015 119.914 0.042 0.000 2.888 493 V HA 0.192 4.313 4.120 0.002 0.000 0.309 493 V C -0.798 175.303 176.094 0.012 0.000 1.114 493 V CA -0.746 61.569 62.300 0.025 0.000 0.940 493 V CB 2.382 34.226 31.823 0.034 0.000 1.021 493 V HN 0.660 nan 8.190 nan 0.000 0.426 494 E N 3.715 123.919 120.200 0.007 0.000 2.259 494 E HA 0.589 4.941 4.350 0.002 0.000 0.281 494 E C -0.882 175.720 176.600 0.002 0.000 1.037 494 E CA -0.282 56.120 56.400 0.004 0.000 0.854 494 E CB 1.370 31.074 29.700 0.007 0.000 1.051 494 E HN 0.653 nan 8.360 nan 0.000 0.409 495 V N 1.102 121.014 119.914 -0.003 0.000 3.130 495 V HA 0.472 4.593 4.120 0.002 0.000 0.310 495 V C -0.517 175.581 176.094 0.008 0.000 1.158 495 V CA -1.377 60.923 62.300 0.001 0.000 1.029 495 V CB 1.748 33.557 31.823 -0.023 0.000 1.057 495 V HN 0.632 nan 8.190 nan 0.000 0.436 496 N N 1.526 120.246 118.700 0.034 0.000 2.483 496 N HA 0.227 4.968 4.740 0.002 0.000 0.264 496 N C -0.245 175.308 175.510 0.071 0.000 1.197 496 N CA -0.069 53.018 53.050 0.061 0.000 0.927 496 N CB 0.346 38.888 38.487 0.091 0.000 1.065 496 N HN 0.660 nan 8.380 nan 0.000 0.461 497 K N 1.517 121.962 120.400 0.074 0.000 2.440 497 K HA 0.056 4.378 4.320 0.002 0.000 0.270 497 K C -0.291 176.473 176.600 0.273 0.000 0.980 497 K CA 0.151 56.497 56.287 0.098 0.000 0.953 497 K CB 0.363 32.914 32.500 0.084 0.000 0.925 497 K HN 0.293 nan 8.250 nan 0.000 0.497 498 F N 2.933 122.936 119.950 0.089 0.000 2.389 498 F HA 0.219 4.747 4.527 0.002 0.000 0.337 498 F C -1.569 174.267 175.800 0.060 0.000 1.112 498 F CA -2.928 55.152 58.000 0.133 0.000 1.192 498 F CB 0.196 39.335 39.000 0.232 0.000 1.185 498 F HN 0.365 nan 8.300 nan 0.000 0.552 499 P HA 0.200 nan 4.420 nan 0.000 0.284 499 P C -0.839 176.492 177.300 0.050 0.000 1.253 499 P CA -0.290 62.816 63.100 0.012 0.000 0.800 499 P CB 2.035 33.645 31.700 -0.151 0.000 0.961 500 V N 4.189 124.144 119.914 0.069 0.000 2.465 500 V HA 0.335 4.456 4.120 0.002 0.000 0.279 500 V C -0.692 175.433 176.094 0.051 0.000 1.045 500 V CA -0.437 61.911 62.300 0.079 0.000 0.938 500 V CB 1.109 32.981 31.823 0.082 0.000 0.986 500 V HN 0.238 nan 8.190 nan 0.000 0.467 501 V N 6.966 126.914 119.914 0.057 0.000 2.357 501 V HA 0.737 4.859 4.120 0.002 0.000 0.284 501 V C 0.614 176.740 176.094 0.054 0.000 1.018 501 V CA -0.183 62.148 62.300 0.051 0.000 0.841 501 V CB 1.051 32.899 31.823 0.041 0.000 0.991 501 V HN 1.202 nan 8.190 nan 0.000 0.437 502 A N 5.068 127.920 122.820 0.053 0.000 2.328 502 A HA 0.777 5.099 4.320 0.002 0.000 0.284 502 A C -0.415 177.199 177.584 0.050 0.000 1.160 502 A CA -0.338 51.727 52.037 0.047 0.000 0.818 502 A CB 0.807 19.830 19.000 0.040 0.000 1.087 502 A HN 0.717 nan 8.150 nan 0.000 0.504 503 V N 4.130 124.071 119.914 0.044 0.000 2.604 503 V HA 0.702 4.823 4.120 0.002 0.000 0.305 503 V C 0.015 176.131 176.094 0.036 0.000 1.043 503 V CA -0.333 61.993 62.300 0.043 0.000 0.888 503 V CB 1.351 33.198 31.823 0.040 0.000 0.995 503 V HN 1.083 nan 8.190 nan 0.000 0.429 504 M N 2.130 121.752 119.600 0.036 0.000 2.618 504 M HA 0.841 5.322 4.480 0.002 0.000 0.281 504 M C -1.008 175.310 176.300 0.031 0.000 1.267 504 M CA -0.514 54.803 55.300 0.030 0.000 0.845 504 M CB 2.547 35.162 32.600 0.026 0.000 1.732 504 M HN 0.341 nan 8.290 nan 0.000 0.461 505 S N 0.464 116.180 115.700 0.026 0.000 2.542 505 S HA 0.860 5.331 4.470 0.002 0.000 0.293 505 S C -0.883 173.732 174.600 0.025 0.000 1.089 505 S CA -0.619 57.598 58.200 0.028 0.000 0.961 505 S CB 2.237 65.453 63.200 0.025 0.000 1.062 505 S HN 0.835 nan 8.310 nan 0.000 0.483 506 T N -1.087 113.484 114.554 0.029 0.000 2.893 506 T HA 0.917 5.268 4.350 0.002 0.000 0.291 506 T C -0.178 174.542 174.700 0.034 0.000 1.028 506 T CA -0.698 61.420 62.100 0.030 0.000 0.995 506 T CB 1.563 70.452 68.868 0.036 0.000 1.051 506 T HN 1.265 nan 8.240 nan 0.000 0.470 507 G N 1.298 110.118 108.800 0.032 0.000 2.397 507 G HA2 0.044 4.005 3.960 0.002 0.000 0.453 507 G HA3 0.044 4.005 3.960 0.002 0.000 0.453 507 G C -0.185 174.731 174.900 0.027 0.000 1.579 507 G CA -0.778 44.343 45.100 0.036 0.000 0.906 507 G HN 0.744 nan 8.290 nan 0.000 0.675 508 N N 0.169 118.886 118.700 0.029 0.000 2.494 508 N HA -0.031 4.711 4.740 0.002 0.000 0.182 508 N C 1.986 177.507 175.510 0.020 0.000 1.076 508 N CA 0.829 53.892 53.050 0.021 0.000 0.908 508 N CB 0.270 38.771 38.487 0.023 0.000 0.967 508 N HN 0.688 nan 8.380 nan 0.000 0.449 509 E N 1.421 121.635 120.200 0.023 0.000 2.371 509 E HA -0.071 4.280 4.350 0.002 0.000 0.194 509 E C 0.305 176.916 176.600 0.018 0.000 1.012 509 E CA 0.206 56.618 56.400 0.020 0.000 0.860 509 E CB -0.085 29.628 29.700 0.022 0.000 0.811 509 E HN 0.360 nan 8.360 nan 0.000 0.502 510 L N 1.627 122.861 121.223 0.018 0.000 2.380 510 L HA 0.294 4.635 4.340 0.002 0.000 0.273 510 L C 0.359 177.237 176.870 0.014 0.000 1.138 510 L CA -0.219 54.631 54.840 0.017 0.000 0.832 510 L CB 0.632 42.702 42.059 0.018 0.000 1.124 510 L HN 0.022 nan 8.230 nan 0.000 0.454 511 L N 2.450 123.680 121.223 0.013 0.000 2.301 511 L HA 0.486 4.827 4.340 0.002 0.000 0.264 511 L C -0.121 176.756 176.870 0.012 0.000 1.016 511 L CA -0.976 53.871 54.840 0.011 0.000 0.821 511 L CB 1.885 43.950 42.059 0.010 0.000 1.346 511 L HN 0.556 nan 8.230 nan 0.000 0.429 512 N N 1.060 119.767 118.700 0.010 0.000 2.467 512 N HA 0.177 4.919 4.740 0.002 0.000 0.262 512 N C -1.876 173.640 175.510 0.010 0.000 1.234 512 N CA -1.269 51.787 53.050 0.011 0.000 0.952 512 N CB 1.338 39.831 38.487 0.010 0.000 1.158 512 N HN 0.284 nan 8.380 nan 0.000 0.463 513 P HA -0.093 nan 4.420 nan 0.000 0.216 513 P C 0.494 177.800 177.300 0.009 0.000 1.150 513 P CA 1.358 64.464 63.100 0.010 0.000 0.837 513 P CB 0.372 32.079 31.700 0.011 0.000 0.786 514 E N -0.674 119.531 120.200 0.008 0.000 2.265 514 E HA -0.082 4.269 4.350 0.002 0.000 0.196 514 E C 0.432 177.036 176.600 0.007 0.000 0.996 514 E CA 0.832 57.236 56.400 0.007 0.000 0.832 514 E CB -0.751 28.953 29.700 0.007 0.000 0.756 514 E HN 0.387 nan 8.360 nan 0.000 0.491 515 D N 0.946 121.351 120.400 0.007 0.000 2.329 515 D HA 0.120 4.761 4.640 0.002 0.000 0.246 515 D C -0.388 175.916 176.300 0.007 0.000 1.111 515 D CA -0.176 53.828 54.000 0.007 0.000 0.941 515 D CB 0.662 41.466 40.800 0.007 0.000 1.169 515 D HN -0.128 nan 8.370 nan 0.000 0.441 516 D N 0.359 120.763 120.400 0.006 0.000 2.210 516 D HA 0.224 4.865 4.640 0.002 0.000 0.249 516 D C 0.295 176.599 176.300 0.006 0.000 1.078 516 D CA -0.426 53.577 54.000 0.006 0.000 0.875 516 D CB 0.919 41.722 40.800 0.005 0.000 1.175 516 D HN 0.144 nan 8.370 nan 0.000 0.440 517 L N 1.960 123.187 121.223 0.007 0.000 2.559 517 L HA 0.032 4.373 4.340 0.002 0.000 0.282 517 L C 0.378 177.252 176.870 0.007 0.000 1.232 517 L CA 0.306 55.150 54.840 0.007 0.000 0.885 517 L CB -0.027 42.037 42.059 0.007 0.000 1.131 517 L HN 0.180 nan 8.230 nan 0.000 0.498 518 L N 3.881 125.108 121.223 0.007 0.000 2.313 518 L HA 0.515 4.856 4.340 0.002 0.000 0.268 518 L C -2.152 174.723 176.870 0.008 0.000 1.010 518 L CA -2.133 52.711 54.840 0.007 0.000 0.814 518 L CB 1.783 43.846 42.059 0.007 0.000 1.304 518 L HN 0.367 nan 8.230 nan 0.000 0.441 519 P HA 0.096 nan 4.420 nan 0.000 0.264 519 P C 0.604 177.910 177.300 0.009 0.000 1.193 519 P CA 0.634 63.739 63.100 0.008 0.000 0.763 519 P CB 0.639 32.344 31.700 0.008 0.000 0.810 520 G N 1.347 110.154 108.800 0.010 0.000 2.205 520 G HA2 -0.216 3.745 3.960 0.002 0.000 0.261 520 G HA3 -0.216 3.745 3.960 0.002 0.000 0.261 520 G C 0.218 175.126 174.900 0.013 0.000 0.980 520 G CA -0.007 45.100 45.100 0.012 0.000 0.632 520 G HN 0.524 nan 8.290 nan 0.000 0.533 521 K N 0.315 120.722 120.400 0.012 0.000 2.139 521 K HA 0.834 5.155 4.320 0.002 0.000 0.243 521 K C 0.473 177.080 176.600 0.012 0.000 0.983 521 K CA -0.342 55.953 56.287 0.013 0.000 0.890 521 K CB 2.125 34.632 32.500 0.011 0.000 1.090 521 K HN 0.832 nan 8.250 nan 0.000 0.445 522 I N -2.796 117.782 120.570 0.013 0.000 3.102 522 I HA 0.481 4.652 4.170 0.002 0.000 0.310 522 I C -0.823 175.302 176.117 0.013 0.000 1.246 522 I CA -1.348 59.960 61.300 0.013 0.000 0.979 522 I CB 2.068 40.077 38.000 0.014 0.000 1.267 522 I HN 0.282 nan 8.210 nan 0.000 0.451 523 R N 1.597 122.104 120.500 0.013 0.000 2.390 523 R HA 0.239 4.580 4.340 0.002 0.000 0.291 523 R C -0.849 175.460 176.300 0.015 0.000 1.070 523 R CA -0.668 55.440 56.100 0.013 0.000 1.014 523 R CB 0.565 30.872 30.300 0.012 0.000 1.007 523 R HN 0.601 nan 8.270 nan 0.000 0.466 524 D N 0.968 121.378 120.400 0.015 0.000 2.383 524 D HA -0.016 4.625 4.640 0.002 0.000 0.252 524 D C 0.594 176.904 176.300 0.017 0.000 1.166 524 D CA 0.260 54.270 54.000 0.017 0.000 0.879 524 D CB 0.977 41.787 40.800 0.018 0.000 1.164 524 D HN 0.538 nan 8.370 nan 0.000 0.462 525 S N 2.112 117.823 115.700 0.018 0.000 2.619 525 S HA 0.040 4.511 4.470 0.002 0.000 0.238 525 S C 1.338 175.949 174.600 0.019 0.000 1.068 525 S CA -0.247 57.964 58.200 0.017 0.000 0.926 525 S CB -0.350 62.859 63.200 0.016 0.000 0.864 525 S HN 0.535 nan 8.310 nan 0.000 0.493 526 N N 1.955 120.667 118.700 0.021 0.000 2.104 526 N HA -0.120 4.621 4.740 0.002 0.000 0.190 526 N C 2.011 177.534 175.510 0.022 0.000 1.024 526 N CA 1.259 54.322 53.050 0.022 0.000 0.853 526 N CB -0.208 38.295 38.487 0.026 0.000 1.008 526 N HN 0.411 nan 8.380 nan 0.000 0.424 527 R N 1.138 121.651 120.500 0.023 0.000 2.083 527 R HA -0.083 4.258 4.340 0.002 0.000 0.237 527 R C 2.184 178.498 176.300 0.023 0.000 1.137 527 R CA 1.648 57.762 56.100 0.024 0.000 0.951 527 R CB -0.038 30.276 30.300 0.023 0.000 0.851 527 R HN 0.093 nan 8.270 nan 0.000 0.434 528 S N -0.407 115.305 115.700 0.020 0.000 2.356 528 S HA -0.135 4.336 4.470 0.002 0.000 0.223 528 S C 1.888 176.500 174.600 0.020 0.000 1.032 528 S CA 1.849 60.061 58.200 0.019 0.000 1.005 528 S CB -0.359 62.851 63.200 0.017 0.000 0.867 528 S HN 0.474 nan 8.310 nan 0.000 0.449 529 T N 3.024 117.589 114.554 0.018 0.000 2.708 529 T HA 0.018 4.370 4.350 0.002 0.000 0.266 529 T C 1.792 176.503 174.700 0.018 0.000 1.037 529 T CA 1.089 63.199 62.100 0.017 0.000 1.146 529 T CB -0.477 68.401 68.868 0.015 0.000 0.865 529 T HN 0.235 nan 8.240 nan 0.000 0.435 530 L N 0.351 121.584 121.223 0.017 0.000 2.005 530 L HA -0.013 4.328 4.340 0.002 0.000 0.207 530 L C 2.550 179.435 176.870 0.025 0.000 1.072 530 L CA 1.122 55.970 54.840 0.014 0.000 0.744 530 L CB -0.757 41.308 42.059 0.011 0.000 0.895 530 L HN 0.203 nan 8.230 nan 0.000 0.433 531 L N -0.001 121.240 121.223 0.029 0.000 2.051 531 L HA -0.283 4.059 4.340 0.002 0.000 0.214 531 L C 2.867 179.761 176.870 0.040 0.000 1.076 531 L CA 1.424 56.286 54.840 0.037 0.000 0.758 531 L CB -0.789 41.290 42.059 0.034 0.000 0.890 531 L HN 0.303 nan 8.230 nan 0.000 0.433 532 A N -0.865 121.975 122.820 0.033 0.000 1.898 532 A HA -0.178 4.144 4.320 0.002 0.000 0.216 532 A C 2.359 179.970 177.584 0.044 0.000 1.181 532 A CA 2.185 54.240 52.037 0.031 0.000 0.620 532 A CB -0.838 18.175 19.000 0.022 0.000 0.819 532 A HN 0.383 nan 8.150 nan 0.000 0.442 533 T N 0.357 114.941 114.554 0.050 0.000 2.788 533 T HA -0.131 4.221 4.350 0.002 0.000 0.268 533 T C 1.817 176.601 174.700 0.140 0.000 1.044 533 T CA 1.715 63.864 62.100 0.081 0.000 1.139 533 T CB -0.392 68.505 68.868 0.048 0.000 0.867 533 T HN 0.684 nan 8.240 nan 0.000 0.454 534 I N 0.194 120.825 120.570 0.102 0.000 2.584 534 I HA 0.063 4.235 4.170 0.002 0.000 0.255 534 I C 2.121 178.314 176.117 0.126 0.000 1.145 534 I CA 1.189 62.576 61.300 0.145 0.000 1.462 534 I CB -0.454 37.615 38.000 0.115 0.000 1.102 534 I HN 0.056 nan 8.210 nan 0.000 0.433 535 Q N 0.821 120.665 119.800 0.074 0.000 2.226 535 Q HA -0.228 4.113 4.340 0.002 0.000 0.204 535 Q C 2.068 178.058 176.000 -0.016 0.000 0.975 535 Q CA 1.725 57.546 55.803 0.030 0.000 0.866 535 Q CB -0.264 28.491 28.738 0.029 0.000 0.915 535 Q HN 0.721 nan 8.270 nan 0.000 0.440 536 E N -0.211 119.989 120.200 -0.001 0.000 2.274 536 E HA -0.164 4.188 4.350 0.002 0.000 0.194 536 E C 1.078 177.541 176.600 -0.227 0.000 0.996 536 E CA 0.580 56.925 56.400 -0.091 0.000 0.840 536 E CB 0.227 29.876 29.700 -0.086 0.000 0.772 536 E HN 0.515 nan 8.360 nan 0.000 0.491 537 H N -1.554 117.389 119.070 -0.212 0.000 2.551 537 H HA 0.157 4.715 4.556 0.002 0.000 0.271 537 H C 1.109 176.016 175.328 -0.701 0.000 0.984 537 H CA 0.597 56.397 56.048 -0.413 0.000 1.164 537 H CB 1.268 30.775 29.762 -0.426 0.000 1.437 537 H HN 0.374 nan 8.280 nan 0.000 0.550 538 G N 0.858 109.438 108.800 -0.366 0.000 2.157 538 G HA2 -0.275 3.686 3.960 0.002 0.000 0.248 538 G HA3 -0.275 3.686 3.960 0.002 0.000 0.248 538 G C -0.233 174.508 174.900 -0.265 0.000 0.979 538 G CA -0.184 44.762 45.100 -0.257 0.000 0.650 538 G HN 0.408 nan 8.290 nan 0.000 0.529 539 Y N 1.533 121.767 120.300 -0.110 0.000 2.309 539 Y HA 0.460 5.011 4.550 0.002 0.000 0.327 539 Y C -1.284 174.635 175.900 0.032 0.000 1.172 539 Y CA -1.993 56.035 58.100 -0.119 0.000 1.280 539 Y CB 0.725 39.075 38.460 -0.184 0.000 1.234 539 Y HN 0.021 nan 8.280 nan 0.000 0.512 540 P HA 0.098 nan 4.420 nan 0.000 0.272 540 P C -0.597 176.781 177.300 0.131 0.000 1.223 540 P CA -0.233 62.968 63.100 0.170 0.000 0.784 540 P CB 1.072 32.874 31.700 0.170 0.000 0.923 541 T N -1.140 113.471 114.554 0.095 0.000 2.900 541 T HA 0.718 5.070 4.350 0.002 0.000 0.303 541 T C -0.467 174.268 174.700 0.059 0.000 1.142 541 T CA -0.790 61.355 62.100 0.075 0.000 1.007 541 T CB 0.972 69.882 68.868 0.069 0.000 1.156 541 T HN 0.224 nan 8.240 nan 0.000 0.490 542 I N 2.444 123.044 120.570 0.051 0.000 2.436 542 I HA 0.402 4.574 4.170 0.002 0.000 0.289 542 I C -0.416 175.723 176.117 0.036 0.000 1.010 542 I CA -0.990 60.334 61.300 0.041 0.000 1.098 542 I CB 1.955 39.978 38.000 0.039 0.000 1.266 542 I HN 0.657 nan 8.210 nan 0.000 0.434 543 N N 6.890 125.608 118.700 0.031 0.000 2.439 543 N HA 0.297 5.038 4.740 0.002 0.000 0.249 543 N C 0.279 175.804 175.510 0.024 0.000 1.003 543 N CA -0.196 52.871 53.050 0.028 0.000 0.942 543 N CB 1.436 39.938 38.487 0.025 0.000 1.115 543 N HN 0.653 nan 8.380 nan 0.000 0.505 544 L N 2.600 123.838 121.223 0.024 0.000 2.509 544 L HA 0.235 4.576 4.340 0.002 0.000 0.222 544 L C 1.391 178.271 176.870 0.016 0.000 1.123 544 L CA 0.308 55.159 54.840 0.020 0.000 0.856 544 L CB -0.633 41.438 42.059 0.020 0.000 0.985 544 L HN 0.778 nan 8.230 nan 0.000 0.456 545 G N 0.740 109.551 108.800 0.018 0.000 2.660 545 G HA2 -0.238 3.723 3.960 0.002 0.000 0.215 545 G HA3 -0.238 3.723 3.960 0.002 0.000 0.215 545 G C -0.442 174.467 174.900 0.015 0.000 1.345 545 G CA -0.652 44.457 45.100 0.015 0.000 0.877 545 G HN 0.028 nan 8.290 nan 0.000 0.549 546 I N 0.011 120.589 120.570 0.013 0.000 2.532 546 I HA 0.517 4.689 4.170 0.002 0.000 0.292 546 I C 0.428 176.550 176.117 0.008 0.000 1.014 546 I CA -0.684 60.623 61.300 0.012 0.000 1.340 546 I CB 1.490 39.497 38.000 0.012 0.000 1.422 546 I HN 0.435 nan 8.210 nan 0.000 0.528 547 V N 3.940 123.858 119.914 0.008 0.000 2.686 547 V HA 0.473 4.595 4.120 0.002 0.000 0.306 547 V C 0.477 176.570 176.094 -0.002 0.000 1.065 547 V CA -0.881 61.419 62.300 0.000 0.000 0.894 547 V CB 1.444 33.267 31.823 0.000 0.000 1.004 547 V HN 0.909 nan 8.190 nan 0.000 0.424 548 G N 1.083 109.874 108.800 -0.014 0.000 2.699 548 G HA2 0.200 4.162 3.960 0.002 0.000 0.246 548 G HA3 0.200 4.162 3.960 0.002 0.000 0.246 548 G C -0.120 174.764 174.900 -0.027 0.000 1.219 548 G CA -0.264 44.824 45.100 -0.020 0.000 0.866 548 G HN 0.737 nan 8.290 nan 0.000 0.572 549 D N 0.456 120.847 120.400 -0.016 0.000 2.688 549 D HA 0.122 4.763 4.640 0.002 0.000 0.228 549 D C 0.135 176.312 176.300 -0.204 0.000 1.116 549 D CA 0.315 54.318 54.000 0.005 0.000 1.023 549 D CB -0.461 40.409 40.800 0.118 0.000 1.100 549 D HN 0.565 nan 8.370 nan 0.000 0.487 550 N N -1.449 117.085 118.700 -0.278 0.000 2.324 550 N HA 0.302 5.043 4.740 0.002 0.000 0.285 550 N C -2.378 172.931 175.510 -0.336 0.000 1.076 550 N CA -1.312 51.455 53.050 -0.471 0.000 0.864 550 N CB 2.579 40.888 38.487 -0.297 0.000 1.632 550 N HN -0.316 nan 8.380 nan 0.000 0.478 551 P HA -0.255 nan 4.420 nan 0.000 0.215 551 P C 0.355 177.596 177.300 -0.099 0.000 1.163 551 P CA 1.420 64.423 63.100 -0.161 0.000 0.894 551 P CB 0.147 31.779 31.700 -0.112 0.000 0.791 552 D N -0.228 120.112 120.400 -0.100 0.000 2.103 552 D HA -0.165 4.477 4.640 0.002 0.000 0.190 552 D C 1.650 177.918 176.300 -0.053 0.000 0.997 552 D CA 1.359 55.321 54.000 -0.063 0.000 0.833 552 D CB -0.793 39.972 40.800 -0.058 0.000 0.961 552 D HN 0.114 nan 8.370 nan 0.000 0.447 553 D N 0.065 120.427 120.400 -0.063 0.000 2.149 553 D HA -0.100 4.542 4.640 0.002 0.000 0.198 553 D C 2.315 178.593 176.300 -0.036 0.000 0.990 553 D CA 0.289 54.262 54.000 -0.046 0.000 0.839 553 D CB -0.346 40.425 40.800 -0.049 0.000 0.948 553 D HN 0.223 nan 8.370 nan 0.000 0.460 554 L N -0.123 121.074 121.223 -0.043 0.000 2.017 554 L HA -0.155 4.186 4.340 0.002 0.000 0.208 554 L C 2.273 179.131 176.870 -0.019 0.000 1.073 554 L CA 0.503 55.328 54.840 -0.024 0.000 0.745 554 L CB -0.263 41.785 42.059 -0.017 0.000 0.894 554 L HN 0.094 nan 8.230 nan 0.000 0.432 555 L N 0.006 121.215 121.223 -0.024 0.000 2.083 555 L HA -0.203 4.138 4.340 0.002 0.000 0.209 555 L C 1.954 178.816 176.870 -0.013 0.000 1.083 555 L CA 1.896 56.725 54.840 -0.018 0.000 0.752 555 L CB -0.776 41.271 42.059 -0.019 0.000 0.899 555 L HN 0.254 nan 8.230 nan 0.000 0.433 556 N N -0.883 117.809 118.700 -0.014 0.000 2.223 556 N HA -0.129 4.613 4.740 0.002 0.000 0.185 556 N C 1.781 177.288 175.510 -0.006 0.000 1.016 556 N CA 1.071 54.115 53.050 -0.010 0.000 0.863 556 N CB -0.188 38.292 38.487 -0.012 0.000 0.983 556 N HN 0.497 nan 8.380 nan 0.000 0.429 557 A N 0.763 123.579 122.820 -0.007 0.000 1.874 557 A HA 0.017 4.338 4.320 0.002 0.000 0.214 557 A C 2.093 179.678 177.584 0.000 0.000 1.189 557 A CA 0.749 52.785 52.037 -0.001 0.000 0.615 557 A CB -0.574 18.426 19.000 -0.001 0.000 0.830 557 A HN 0.135 nan 8.150 nan 0.000 0.443 558 L N -0.076 121.145 121.223 -0.004 0.000 2.046 558 L HA -0.189 4.152 4.340 0.002 0.000 0.208 558 L C 2.314 179.180 176.870 -0.005 0.000 1.077 558 L CA 1.095 55.931 54.840 -0.006 0.000 0.747 558 L CB -0.562 41.488 42.059 -0.015 0.000 0.896 558 L HN 0.348 nan 8.230 nan 0.000 0.432 559 N N 0.026 118.723 118.700 -0.004 0.000 2.120 559 N HA -0.239 4.502 4.740 0.002 0.000 0.188 559 N C 1.779 177.290 175.510 0.002 0.000 1.024 559 N CA 1.481 54.530 53.050 -0.002 0.000 0.852 559 N CB -0.099 38.387 38.487 -0.001 0.000 1.003 559 N HN 0.436 nan 8.380 nan 0.000 0.424 560 E N 0.089 120.291 120.200 0.003 0.000 2.072 560 E HA -0.083 4.269 4.350 0.002 0.000 0.191 560 E C 1.961 178.567 176.600 0.010 0.000 0.985 560 E CA 1.393 57.796 56.400 0.006 0.000 0.801 560 E CB -0.414 29.290 29.700 0.007 0.000 0.750 560 E HN 0.314 nan 8.360 nan 0.000 0.452 561 G N 0.936 109.742 108.800 0.010 0.000 2.422 561 G HA2 -0.219 3.742 3.960 0.002 0.000 0.218 561 G HA3 -0.219 3.742 3.960 0.002 0.000 0.218 561 G C 1.600 176.507 174.900 0.012 0.000 1.146 561 G CA 0.905 46.014 45.100 0.014 0.000 0.769 561 G HN 0.290 nan 8.290 nan 0.000 0.547 562 I N 1.776 122.349 120.570 0.004 0.000 2.286 562 I HA -0.183 3.988 4.170 0.002 0.000 0.248 562 I C 3.024 179.143 176.117 0.005 0.000 1.115 562 I CA 1.529 62.829 61.300 0.000 0.000 1.392 562 I CB -0.029 37.968 38.000 -0.006 0.000 1.065 562 I HN 0.326 nan 8.210 nan 0.000 0.418 563 S N 0.218 115.922 115.700 0.006 0.000 2.489 563 S HA -0.011 4.460 4.470 0.002 0.000 0.228 563 S C 1.855 176.463 174.600 0.013 0.000 0.995 563 S CA 0.341 58.546 58.200 0.008 0.000 0.934 563 S CB -0.103 63.101 63.200 0.007 0.000 0.771 563 S HN 0.396 nan 8.310 nan 0.000 0.522 564 R N 0.431 120.941 120.500 0.016 0.000 2.476 564 R HA 0.612 4.953 4.340 0.002 0.000 0.276 564 R C 0.246 176.563 176.300 0.028 0.000 0.941 564 R CA 0.470 56.583 56.100 0.022 0.000 1.088 564 R CB 1.182 31.495 30.300 0.022 0.000 1.216 564 R HN 0.460 nan 8.270 nan 0.000 0.533 565 A N -0.508 122.328 122.820 0.026 0.000 2.567 565 A HA 0.404 4.726 4.320 0.002 0.000 0.289 565 A C -0.875 176.725 177.584 0.026 0.000 1.177 565 A CA -0.738 51.318 52.037 0.032 0.000 0.694 565 A CB 1.185 20.206 19.000 0.035 0.000 1.292 565 A HN -0.003 nan 8.150 nan 0.000 0.425 566 D N -0.999 119.419 120.400 0.029 0.000 2.422 566 D HA 0.253 4.894 4.640 0.002 0.000 0.218 566 D C -0.266 176.050 176.300 0.027 0.000 1.047 566 D CA 1.003 55.016 54.000 0.022 0.000 0.885 566 D CB 1.086 41.898 40.800 0.021 0.000 1.035 566 D HN 0.174 nan 8.370 nan 0.000 0.502 567 V N 1.943 121.884 119.914 0.045 0.000 2.623 567 V HA 0.345 4.466 4.120 0.002 0.000 0.304 567 V C -0.815 175.334 176.094 0.091 0.000 1.054 567 V CA -0.751 61.602 62.300 0.088 0.000 0.882 567 V CB 2.293 34.190 31.823 0.123 0.000 1.002 567 V HN -0.144 nan 8.190 nan 0.000 0.424 568 I N 5.756 126.381 120.570 0.091 0.000 2.378 568 I HA 0.517 4.689 4.170 0.002 0.000 0.291 568 I C -0.247 175.952 176.117 0.138 0.000 0.992 568 I CA -0.127 61.221 61.300 0.081 0.000 1.154 568 I CB 1.625 39.645 38.000 0.034 0.000 1.315 568 I HN 0.379 nan 8.210 nan 0.000 0.448 569 I N 5.325 125.970 120.570 0.126 0.000 2.406 569 I HA 0.462 4.633 4.170 0.002 0.000 0.290 569 I C 0.132 176.305 176.117 0.093 0.000 0.999 569 I CA -0.433 60.955 61.300 0.146 0.000 1.124 569 I CB 1.911 39.978 38.000 0.113 0.000 1.289 569 I HN 0.646 nan 8.210 nan 0.000 0.441 570 T N 1.563 116.174 114.554 0.095 0.000 2.942 570 T HA 0.622 4.974 4.350 0.002 0.000 0.289 570 T C -0.493 174.248 174.700 0.067 0.000 1.044 570 T CA -0.766 61.372 62.100 0.064 0.000 1.023 570 T CB 2.139 71.035 68.868 0.046 0.000 1.123 570 T HN 0.454 nan 8.240 nan 0.000 0.512 571 S N -0.346 115.386 115.700 0.052 0.000 2.541 571 S HA 0.782 5.253 4.470 0.002 0.000 0.280 571 S C -0.062 174.565 174.600 0.045 0.000 1.112 571 S CA 0.540 58.770 58.200 0.051 0.000 0.925 571 S CB 0.600 63.826 63.200 0.043 0.000 1.067 571 S HN 2.121 nan 8.310 nan 0.000 0.479 572 G N 1.784 110.612 108.800 0.045 0.000 2.663 572 G HA2 0.388 4.349 3.960 0.002 0.000 0.686 572 G HA3 0.388 4.349 3.960 0.002 0.000 0.686 572 G C 0.550 175.477 174.900 0.045 0.000 1.246 572 G CA -0.018 45.108 45.100 0.043 0.000 0.795 572 G HN 2.104 nan 8.290 nan 0.000 0.627 573 G N -1.840 106.988 108.800 0.047 0.000 2.372 573 G HA2 0.206 4.168 3.960 0.002 0.000 0.290 573 G HA3 0.206 4.168 3.960 0.002 0.000 0.290 573 G C 0.638 175.560 174.900 0.036 0.000 0.965 573 G CA 1.073 46.203 45.100 0.051 0.000 1.263 573 G HN 2.354 nan 8.290 nan 0.000 0.498 574 V N -2.556 117.374 119.914 0.027 0.000 2.711 574 V HA 0.799 4.921 4.120 0.002 0.000 0.335 574 V C 0.386 176.490 176.094 0.016 0.000 1.235 574 V CA 0.098 62.405 62.300 0.011 0.000 1.250 574 V CB 0.198 32.027 31.823 0.009 0.000 1.469 574 V HN 0.693 nan 8.190 nan 0.000 0.646 575 S N -0.040 115.669 115.700 0.015 0.000 2.661 575 S HA 0.771 5.242 4.470 0.002 0.000 0.268 575 S C -0.087 174.516 174.600 0.004 0.000 1.162 575 S CA -0.370 57.843 58.200 0.021 0.000 0.817 575 S CB 1.676 64.894 63.200 0.030 0.000 1.141 575 S HN 0.334 nan 8.310 nan 0.000 0.477 576 M N -0.062 119.543 119.600 0.009 0.000 7.319 576 M HA -0.300 4.182 4.480 0.002 0.000 0.329 576 M C 1.277 177.552 176.300 -0.040 0.000 0.480 576 M CA 2.366 57.662 55.300 -0.008 0.000 1.311 576 M CB -1.846 30.750 32.600 -0.006 0.000 0.421 576 M HN 0.980 nan 8.290 nan 0.000 0.888 577 G N -1.623 107.134 108.800 -0.072 0.000 2.849 577 G HA2 0.187 4.148 3.960 0.002 0.000 0.202 577 G HA3 0.187 4.148 3.960 0.002 0.000 0.202 577 G C 0.819 175.554 174.900 -0.275 0.000 1.138 577 G CA 0.382 45.397 45.100 -0.141 0.000 0.692 577 G HN 0.531 nan 8.290 nan 0.000 0.786 578 E N 0.396 120.488 120.200 -0.180 0.000 2.502 578 E HA 0.168 4.519 4.350 0.002 0.000 0.194 578 E C 0.713 177.283 176.600 -0.048 0.000 1.062 578 E CA 0.442 56.749 56.400 -0.155 0.000 0.867 578 E CB 0.410 30.129 29.700 0.032 0.000 0.888 578 E HN 0.343 nan 8.360 nan 0.000 0.510 579 K N -0.611 119.743 120.400 -0.077 0.000 2.564 579 K HA 0.170 4.492 4.320 0.002 0.000 0.205 579 K C 0.128 176.705 176.600 -0.038 0.000 1.053 579 K CA 0.009 56.298 56.287 0.004 0.000 1.072 579 K CB 0.779 33.291 32.500 0.020 0.000 0.822 579 K HN -0.149 nan 8.250 nan 0.000 0.497 580 D N -0.964 119.338 120.400 -0.162 0.000 2.433 580 D HA 0.079 4.720 4.640 0.002 0.000 0.211 580 D C 0.760 176.982 176.300 -0.129 0.000 1.114 580 D CA 0.048 53.967 54.000 -0.136 0.000 0.837 580 D CB 0.245 40.950 40.800 -0.159 0.000 0.984 580 D HN 0.166 nan 8.370 nan 0.000 0.505 581 Y N 0.091 120.394 120.300 0.005 0.000 2.165 581 Y HA -0.182 4.370 4.550 0.002 0.000 0.286 581 Y C 2.137 178.028 175.900 -0.015 0.000 1.155 581 Y CA 0.603 58.700 58.100 -0.004 0.000 1.164 581 Y CB -0.095 38.362 38.460 -0.005 0.000 0.978 581 Y HN 0.070 nan 8.280 nan 0.000 0.513 582 L N 0.886 122.192 121.223 0.137 0.000 1.970 582 L HA -0.233 4.109 4.340 0.002 0.000 0.212 582 L C 2.019 178.893 176.870 0.006 0.000 1.071 582 L CA 1.888 56.762 54.840 0.056 0.000 0.751 582 L CB -0.854 41.223 42.059 0.030 0.000 0.889 582 L HN 0.062 nan 8.230 nan 0.000 0.432 583 K N -0.765 119.623 120.400 -0.020 0.000 2.044 583 K HA -0.289 4.033 4.320 0.002 0.000 0.210 583 K C 2.106 178.711 176.600 0.009 0.000 1.049 583 K CA 2.069 58.327 56.287 -0.049 0.000 0.927 583 K CB -0.367 32.099 32.500 -0.056 0.000 0.713 583 K HN 0.589 nan 8.250 nan 0.000 0.443 584 Q N 1.086 120.906 119.800 0.034 0.000 2.061 584 Q HA -0.184 4.157 4.340 0.002 0.000 0.204 584 Q C 1.976 177.980 176.000 0.007 0.000 0.984 584 Q CA 1.812 57.634 55.803 0.032 0.000 0.846 584 Q CB -0.058 28.704 28.738 0.041 0.000 0.902 584 Q HN 0.113 nan 8.270 nan 0.000 0.421 585 V N 1.259 121.187 119.914 0.024 0.000 2.295 585 V HA -0.289 3.832 4.120 0.002 0.000 0.246 585 V C 2.465 178.523 176.094 -0.059 0.000 1.049 585 V CA 1.746 64.040 62.300 -0.009 0.000 1.024 585 V CB -0.606 31.224 31.823 0.012 0.000 0.648 585 V HN 0.398 nan 8.190 nan 0.000 0.447 586 L N 0.074 121.261 121.223 -0.060 0.000 1.970 586 L HA -0.226 4.115 4.340 0.002 0.000 0.212 586 L C 2.488 179.291 176.870 -0.112 0.000 1.071 586 L CA 2.338 57.123 54.840 -0.092 0.000 0.751 586 L CB -0.762 41.226 42.059 -0.118 0.000 0.889 586 L HN 0.426 nan 8.230 nan 0.000 0.432 587 D N 0.279 120.627 120.400 -0.087 0.000 2.078 587 D HA -0.181 4.460 4.640 0.002 0.000 0.193 587 D C 2.083 178.266 176.300 -0.195 0.000 0.990 587 D CA 1.638 55.583 54.000 -0.091 0.000 0.827 587 D CB -0.014 40.784 40.800 -0.002 0.000 0.975 587 D HN 0.273 nan 8.370 nan 0.000 0.451 588 I N 0.050 120.510 120.570 -0.183 0.000 2.400 588 I HA -0.087 4.085 4.170 0.002 0.000 0.248 588 I C 1.455 177.315 176.117 -0.428 0.000 1.109 588 I CA 0.902 62.049 61.300 -0.255 0.000 1.425 588 I CB -0.064 37.868 38.000 -0.112 0.000 1.094 588 I HN 0.013 nan 8.210 nan 0.000 0.425 589 D N 0.102 120.328 120.400 -0.290 0.000 2.338 589 D HA 0.112 4.753 4.640 0.002 0.000 0.208 589 D C 2.168 178.373 176.300 -0.159 0.000 0.997 589 D CA 0.760 54.637 54.000 -0.205 0.000 0.880 589 D CB 0.665 41.419 40.800 -0.076 0.000 0.980 589 D HN 0.284 nan 8.370 nan 0.000 0.509 590 L N -0.496 120.629 121.223 -0.164 0.000 2.515 590 L HA 0.089 4.431 4.340 0.002 0.000 0.223 590 L C -0.178 176.745 176.870 0.088 0.000 1.079 590 L CA 0.230 55.066 54.840 -0.005 0.000 0.857 590 L CB -0.049 41.989 42.059 -0.035 0.000 1.050 590 L HN 0.052 nan 8.230 nan 0.000 0.476 591 H N -1.226 117.817 119.070 -0.046 0.000 2.886 591 H HA -0.106 4.451 4.556 0.002 0.000 0.294 591 H C 0.374 175.657 175.328 -0.076 0.000 1.246 591 H CA 0.259 56.276 56.048 -0.052 0.000 1.142 591 H CB -1.680 28.057 29.762 -0.042 0.000 1.358 591 H HN 0.434 nan 8.280 nan 0.000 0.406 592 A N 0.368 123.163 122.820 -0.041 0.000 2.287 592 A HA 0.549 4.870 4.320 0.002 0.000 0.273 592 A C 0.394 177.885 177.584 -0.154 0.000 1.091 592 A CA -0.610 51.363 52.037 -0.106 0.000 0.817 592 A CB 0.568 19.477 19.000 -0.152 0.000 1.069 592 A HN 0.318 nan 8.150 nan 0.000 0.492 593 Q N 0.819 120.472 119.800 -0.246 0.000 2.390 593 Q HA 0.473 4.814 4.340 0.002 0.000 0.249 593 Q C -0.805 174.834 176.000 -0.601 0.000 0.996 593 Q CA 0.348 55.925 55.803 -0.376 0.000 0.899 593 Q CB 0.940 29.424 28.738 -0.423 0.000 1.216 593 Q HN 0.564 nan 8.270 nan 0.000 0.465 594 I N 3.552 123.883 120.570 -0.399 0.000 2.396 594 I HA 0.046 4.217 4.170 0.002 0.000 0.289 594 I C 0.965 176.844 176.117 -0.396 0.000 1.056 594 I CA -0.274 60.789 61.300 -0.394 0.000 1.365 594 I CB 0.697 38.576 38.000 -0.201 0.000 1.407 594 I HN 0.730 nan 8.210 nan 0.000 0.509 595 H N 6.362 125.287 119.070 -0.241 0.000 2.451 595 H HA 0.144 4.701 4.556 0.002 0.000 0.294 595 H C -0.232 175.176 175.328 0.134 0.000 1.028 595 H CA 0.917 56.937 56.048 -0.047 0.000 1.349 595 H CB 0.516 30.274 29.762 -0.006 0.000 1.444 595 H HN 0.563 nan 8.280 nan 0.000 0.538 596 F N -2.586 117.444 119.950 0.133 0.000 2.641 596 F HA 0.599 5.128 4.527 0.002 0.000 0.308 596 F C 0.619 176.361 175.800 -0.097 0.000 1.105 596 F CA -1.097 56.950 58.000 0.080 0.000 0.964 596 F CB 1.253 40.301 39.000 0.080 0.000 1.294 596 F HN -0.140 nan 8.300 nan 0.000 0.442 597 G N 0.972 109.814 108.800 0.070 0.000 2.944 597 G HA2 0.353 4.315 3.960 0.002 0.000 0.223 597 G HA3 0.353 4.315 3.960 0.002 0.000 0.223 597 G C -0.041 174.885 174.900 0.044 0.000 1.071 597 G CA -0.331 44.606 45.100 -0.270 0.000 0.806 597 G HN 0.478 nan 8.290 nan 0.000 0.538 598 R N -0.219 120.409 120.500 0.213 0.000 2.548 598 R HA 0.499 4.841 4.340 0.002 0.000 0.280 598 R C -1.914 174.490 176.300 0.174 0.000 1.061 598 R CA -0.528 55.685 56.100 0.189 0.000 0.915 598 R CB 2.933 33.340 30.300 0.178 0.000 1.210 598 R HN 0.052 nan 8.270 nan 0.000 0.442 599 V N 3.610 123.611 119.914 0.145 0.000 2.604 599 V HA 0.489 4.610 4.120 0.002 0.000 0.305 599 V C -0.868 175.340 176.094 0.190 0.000 1.043 599 V CA -0.654 61.706 62.300 0.100 0.000 0.888 599 V CB 1.640 33.447 31.823 -0.026 0.000 0.995 599 V HN 0.776 nan 8.190 nan 0.000 0.429 600 F N 9.013 128.992 119.950 0.047 0.000 2.679 600 F HA 0.516 5.044 4.527 0.002 0.000 0.351 600 F C 0.172 176.024 175.800 0.086 0.000 1.279 600 F CA -0.043 57.993 58.000 0.059 0.000 1.227 600 F CB -0.145 38.881 39.000 0.043 0.000 1.623 600 F HN 0.738 nan 8.300 nan 0.000 0.666 601 M N 3.066 122.610 119.600 -0.094 0.000 2.683 601 M HA 0.503 4.985 4.480 0.002 0.000 0.274 601 M C -1.967 174.286 176.300 -0.078 0.000 1.272 601 M CA -1.117 54.151 55.300 -0.053 0.000 0.833 601 M CB 2.482 35.163 32.600 0.134 0.000 1.708 601 M HN 0.137 nan 8.290 nan 0.000 0.463 602 K N 2.039 122.419 120.400 -0.034 0.000 2.578 602 K HA 0.631 4.952 4.320 0.002 0.000 0.250 602 K C -3.030 173.566 176.600 -0.006 0.000 0.955 602 K CA -1.400 54.855 56.287 -0.053 0.000 0.825 602 K CB 2.671 35.094 32.500 -0.128 0.000 1.151 602 K HN 0.444 nan 8.250 nan 0.000 0.432 603 P HA 0.350 nan 4.420 nan 0.000 0.281 603 P C 0.131 177.451 177.300 0.033 0.000 1.281 603 P CA 0.083 63.188 63.100 0.009 0.000 0.811 603 P CB 1.276 32.979 31.700 0.005 0.000 1.154 604 G N -1.067 107.764 108.800 0.052 0.000 2.183 604 G HA2 -0.203 3.759 3.960 0.002 0.000 0.168 604 G HA3 -0.203 3.759 3.960 0.002 0.000 0.168 604 G C 0.540 175.518 174.900 0.129 0.000 1.008 604 G CA 0.160 45.321 45.100 0.102 0.000 0.677 604 G HN 0.535 nan 8.290 nan 0.000 0.498 605 L N 1.809 123.087 121.223 0.091 0.000 2.021 605 L HA 0.060 4.402 4.340 0.002 0.000 0.215 605 L C -0.327 176.614 176.870 0.119 0.000 1.074 605 L CA 3.233 58.134 54.840 0.101 0.000 0.760 605 L CB -1.178 40.927 42.059 0.076 0.000 0.889 605 L HN 0.230 nan 8.230 nan 0.000 0.433 606 P HA 0.011 nan 4.420 nan 0.000 0.247 606 P C -0.166 177.191 177.300 0.094 0.000 1.225 606 P CA 0.285 63.437 63.100 0.086 0.000 0.768 606 P CB -0.461 31.277 31.700 0.065 0.000 1.020 607 T N 0.656 115.298 114.554 0.146 0.000 2.867 607 T HA 0.179 4.530 4.350 0.002 0.000 0.297 607 T C 0.480 175.289 174.700 0.182 0.000 0.989 607 T CA 0.693 62.905 62.100 0.187 0.000 1.159 607 T CB -0.157 68.885 68.868 0.291 0.000 0.928 607 T HN 0.005 nan 8.240 nan 0.000 0.538 608 T N 3.851 118.446 114.554 0.068 0.000 2.856 608 T HA 0.600 4.952 4.350 0.002 0.000 0.283 608 T C -1.097 173.466 174.700 -0.228 0.000 1.008 608 T CA -0.537 61.484 62.100 -0.131 0.000 0.997 608 T CB 0.965 69.694 68.868 -0.232 0.000 0.992 608 T HN 0.474 nan 8.240 nan 0.000 0.454 609 F N 2.421 121.871 119.950 -0.833 0.000 2.536 609 F HA 0.733 5.262 4.527 0.002 0.000 0.322 609 F C -0.822 174.590 175.800 -0.645 0.000 1.144 609 F CA -0.879 56.588 58.000 -0.888 0.000 0.924 609 F CB 0.773 38.958 39.000 -1.359 0.000 1.181 609 F HN 0.733 nan 8.300 nan 0.000 0.438 610 A N 3.139 125.286 122.820 -1.121 0.000 2.423 610 A HA 0.867 5.188 4.320 0.002 0.000 0.304 610 A C -0.758 176.318 177.584 -0.846 0.000 1.104 610 A CA -0.311 51.221 52.037 -0.842 0.000 0.757 610 A CB 1.452 20.138 19.000 -0.522 0.000 1.313 610 A HN 0.898 nan 8.150 nan 0.000 0.423 611 T N -0.581 113.686 114.554 -0.477 0.000 2.908 611 T HA 0.720 5.072 4.350 0.002 0.000 0.290 611 T C -0.878 173.707 174.700 -0.190 0.000 1.034 611 T CA -0.727 61.207 62.100 -0.277 0.000 1.010 611 T CB 1.475 70.310 68.868 -0.055 0.000 1.068 611 T HN 0.981 nan 8.240 nan 0.000 0.481 612 L N 1.782 122.924 121.223 -0.134 0.000 2.464 612 L HA 0.527 4.869 4.340 0.002 0.000 0.266 612 L C -1.765 175.072 176.870 -0.055 0.000 0.965 612 L CA -0.445 54.343 54.840 -0.087 0.000 0.833 612 L CB 2.148 44.157 42.059 -0.084 0.000 1.296 612 L HN 0.845 nan 8.230 nan 0.000 0.405 613 D N 6.332 126.710 120.400 -0.038 0.000 2.344 613 D HA 0.540 5.182 4.640 0.002 0.000 0.239 613 D C -0.358 175.929 176.300 -0.023 0.000 1.064 613 D CA -0.029 53.955 54.000 -0.027 0.000 0.829 613 D CB 2.456 43.243 40.800 -0.022 0.000 1.129 613 D HN 0.403 nan 8.370 nan 0.000 0.506 614 I N 0.603 121.162 120.570 -0.019 0.000 2.478 614 I HA 0.118 4.290 4.170 0.002 0.000 0.287 614 I C -0.478 175.631 176.117 -0.013 0.000 1.042 614 I CA -0.810 60.480 61.300 -0.016 0.000 1.067 614 I CB 1.750 39.742 38.000 -0.013 0.000 1.233 614 I HN 0.182 nan 8.210 nan 0.000 0.431 615 D N 5.248 125.640 120.400 -0.013 0.000 2.704 615 D HA -0.172 4.469 4.640 0.002 0.000 0.232 615 D C 1.210 177.505 176.300 -0.008 0.000 1.183 615 D CA 1.801 55.795 54.000 -0.010 0.000 0.647 615 D CB -0.696 40.100 40.800 -0.008 0.000 1.013 615 D HN 1.141 nan 8.370 nan 0.000 0.415 616 G N -2.302 106.492 108.800 -0.010 0.000 2.435 616 G HA2 -0.387 3.574 3.960 0.002 0.000 0.245 616 G HA3 -0.387 3.574 3.960 0.002 0.000 0.245 616 G C 0.585 175.481 174.900 -0.007 0.000 1.073 616 G CA 0.138 45.233 45.100 -0.008 0.000 0.638 616 G HN 0.748 nan 8.290 nan 0.000 0.521 617 V N 2.225 122.136 119.914 -0.006 0.000 2.572 617 V HA 0.400 4.522 4.120 0.002 0.000 0.291 617 V C 1.018 177.105 176.094 -0.011 0.000 1.039 617 V CA 0.406 62.703 62.300 -0.005 0.000 1.055 617 V CB 1.300 33.122 31.823 -0.003 0.000 0.969 617 V HN 0.609 nan 8.190 nan 0.000 0.482 618 R N 4.873 125.366 120.500 -0.011 0.000 2.312 618 R HA 0.473 4.815 4.340 0.002 0.000 0.311 618 R C -0.518 175.768 176.300 -0.023 0.000 1.004 618 R CA -0.555 55.533 56.100 -0.020 0.000 0.902 618 R CB 0.767 31.056 30.300 -0.018 0.000 1.073 618 R HN 0.695 nan 8.270 nan 0.000 0.457 619 K N 5.349 125.726 120.400 -0.039 0.000 2.207 619 K HA 0.396 4.717 4.320 0.002 0.000 0.255 619 K C -0.371 176.177 176.600 -0.086 0.000 0.941 619 K CA -0.839 55.422 56.287 -0.043 0.000 0.825 619 K CB 1.816 34.295 32.500 -0.035 0.000 1.119 619 K HN 0.593 nan 8.250 nan 0.000 0.430 620 I N -0.284 120.240 120.570 -0.076 0.000 2.562 620 I HA 0.590 4.761 4.170 0.002 0.000 0.301 620 I C -0.835 175.163 176.117 -0.199 0.000 1.003 620 I CA -0.952 60.245 61.300 -0.172 0.000 1.127 620 I CB 1.281 39.236 38.000 -0.075 0.000 1.304 620 I HN 0.460 nan 8.210 nan 0.000 0.446 621 I N 5.137 125.455 120.570 -0.421 0.000 2.478 621 I HA 0.405 4.576 4.170 0.002 0.000 0.287 621 I C -1.305 174.570 176.117 -0.403 0.000 1.042 621 I CA -0.257 60.869 61.300 -0.289 0.000 1.067 621 I CB 1.871 39.725 38.000 -0.243 0.000 1.233 621 I HN 0.456 nan 8.210 nan 0.000 0.431 622 F N 4.597 124.567 119.950 0.034 0.000 2.444 622 F HA 0.667 5.195 4.527 0.002 0.000 0.342 622 F C 0.451 176.262 175.800 0.019 0.000 1.121 622 F CA -0.681 57.363 58.000 0.073 0.000 0.997 622 F CB 1.887 40.961 39.000 0.125 0.000 1.130 622 F HN 0.427 nan 8.300 nan 0.000 0.454 623 A N 5.921 128.823 122.820 0.136 0.000 2.256 623 A HA 0.760 5.081 4.320 0.002 0.000 0.317 623 A C -0.740 176.913 177.584 0.115 0.000 1.318 623 A CA -0.506 51.577 52.037 0.078 0.000 0.894 623 A CB 0.196 19.189 19.000 -0.012 0.000 1.165 623 A HN 0.795 nan 8.150 nan 0.000 0.525 624 L N 2.863 124.160 121.223 0.123 0.000 2.358 624 L HA 0.474 4.816 4.340 0.002 0.000 0.268 624 L C -2.252 174.670 176.870 0.087 0.000 1.032 624 L CA -2.462 52.453 54.840 0.126 0.000 0.805 624 L CB 1.708 43.838 42.059 0.118 0.000 1.253 624 L HN 0.378 nan 8.230 nan 0.000 0.452 625 P HA 0.029 nan 4.420 nan 0.000 0.270 625 P C 0.461 177.793 177.300 0.053 0.000 1.223 625 P CA -0.044 63.095 63.100 0.065 0.000 0.785 625 P CB 0.646 32.386 31.700 0.067 0.000 0.923 626 G N 1.406 110.233 108.800 0.045 0.000 2.511 626 G HA2 -0.154 3.808 3.960 0.002 0.000 0.217 626 G HA3 -0.154 3.808 3.960 0.002 0.000 0.217 626 G C 0.628 175.549 174.900 0.035 0.000 1.133 626 G CA 0.147 45.270 45.100 0.039 0.000 0.792 626 G HN 0.580 nan 8.290 nan 0.000 0.539 627 N N 1.109 119.830 118.700 0.035 0.000 2.411 627 N HA 0.120 4.861 4.740 0.002 0.000 0.261 627 N C -1.202 174.325 175.510 0.028 0.000 1.248 627 N CA -0.933 52.135 53.050 0.030 0.000 0.885 627 N CB 1.413 39.918 38.487 0.030 0.000 1.062 627 N HN -0.118 nan 8.380 nan 0.000 0.471 628 P HA -0.180 nan 4.420 nan 0.000 0.215 628 P C 0.970 178.283 177.300 0.021 0.000 1.153 628 P CA 0.892 64.006 63.100 0.023 0.000 0.853 628 P CB 0.202 31.915 31.700 0.021 0.000 0.788 629 V N -0.861 119.067 119.914 0.023 0.000 2.488 629 V HA -0.138 3.984 4.120 0.002 0.000 0.246 629 V C 2.413 178.516 176.094 0.014 0.000 1.046 629 V CA 1.898 64.211 62.300 0.022 0.000 1.053 629 V CB -1.506 30.335 31.823 0.031 0.000 0.679 629 V HN 0.122 nan 8.190 nan 0.000 0.458 630 S N 0.442 116.153 115.700 0.018 0.000 2.370 630 S HA -0.211 4.261 4.470 0.002 0.000 0.226 630 S C 2.260 176.868 174.600 0.014 0.000 1.033 630 S CA 1.608 59.819 58.200 0.019 0.000 1.011 630 S CB -0.489 62.733 63.200 0.036 0.000 0.852 630 S HN 0.666 nan 8.310 nan 0.000 0.457 631 A N 1.110 123.942 122.820 0.019 0.000 1.841 631 A HA -0.113 4.209 4.320 0.002 0.000 0.216 631 A C 2.380 179.960 177.584 -0.008 0.000 1.199 631 A CA 1.942 53.989 52.037 0.017 0.000 0.621 631 A CB -1.394 17.619 19.000 0.021 0.000 0.835 631 A HN 0.464 nan 8.150 nan 0.000 0.445 632 V N -0.081 119.827 119.914 -0.010 0.000 2.380 632 V HA -0.217 3.904 4.120 0.002 0.000 0.251 632 V C 2.281 178.340 176.094 -0.058 0.000 1.063 632 V CA 2.725 65.011 62.300 -0.023 0.000 1.055 632 V CB -0.671 31.148 31.823 -0.007 0.000 0.657 632 V HN 0.305 nan 8.190 nan 0.000 0.455 633 V N 1.494 121.367 119.914 -0.067 0.000 2.295 633 V HA -0.230 3.892 4.120 0.002 0.000 0.246 633 V C 2.865 178.811 176.094 -0.245 0.000 1.049 633 V CA 2.770 64.989 62.300 -0.135 0.000 1.024 633 V CB -1.293 30.464 31.823 -0.110 0.000 0.648 633 V HN 0.862 nan 8.190 nan 0.000 0.447 634 T N -3.260 111.189 114.554 -0.176 0.000 2.942 634 T HA -0.196 4.156 4.350 0.002 0.000 0.265 634 T C 1.984 176.595 174.700 -0.149 0.000 1.062 634 T CA 1.197 63.188 62.100 -0.182 0.000 1.139 634 T CB -0.953 67.982 68.868 0.112 0.000 0.883 634 T HN 0.468 nan 8.240 nan 0.000 0.468 635 C N 2.259 121.488 119.300 -0.118 0.000 2.413 635 C HA -0.075 4.387 4.460 0.002 0.000 0.276 635 C C 2.596 177.468 174.990 -0.196 0.000 1.248 635 C CA 1.330 60.256 59.018 -0.154 0.000 1.742 635 C CB -1.857 25.822 27.740 -0.102 0.000 2.017 635 C HN 0.677 nan 8.230 nan 0.000 0.481 636 N N -0.102 118.484 118.700 -0.189 0.000 2.270 636 N HA 0.001 4.742 4.740 0.002 0.000 0.181 636 N C 1.604 176.948 175.510 -0.276 0.000 1.016 636 N CA 1.198 54.134 53.050 -0.190 0.000 0.870 636 N CB -0.103 38.298 38.487 -0.143 0.000 0.979 636 N HN 0.513 nan 8.380 nan 0.000 0.431 637 L N -1.388 119.558 121.223 -0.462 0.000 2.162 637 L HA 0.075 4.417 4.340 0.002 0.000 0.205 637 L C 1.007 177.559 176.870 -0.530 0.000 1.086 637 L CA 0.923 55.343 54.840 -0.700 0.000 0.778 637 L CB -0.030 41.307 42.059 -1.204 0.000 0.928 637 L HN 0.183 nan 8.230 nan 0.000 0.446 638 F N -2.711 117.186 119.950 -0.088 0.000 2.557 638 F HA 0.064 4.592 4.527 0.002 0.000 0.278 638 F C 2.084 177.762 175.800 -0.203 0.000 1.051 638 F CA -0.072 57.927 58.000 -0.003 0.000 1.357 638 F CB -0.121 38.929 39.000 0.083 0.000 1.104 638 F HN -0.328 nan 8.300 nan 0.000 0.654 639 V N 0.032 119.761 119.914 -0.309 0.000 2.255 639 V HA -0.196 3.926 4.120 0.002 0.000 0.243 639 V C 2.266 178.197 176.094 -0.270 0.000 1.038 639 V CA 1.443 63.394 62.300 -0.582 0.000 1.008 639 V CB -0.661 30.773 31.823 -0.649 0.000 0.645 639 V HN 0.125 nan 8.190 nan 0.000 0.449 640 V N 0.715 120.489 119.914 -0.233 0.000 2.231 640 V HA -0.223 3.898 4.120 0.002 0.000 0.250 640 V C 0.161 176.183 176.094 -0.120 0.000 1.058 640 V CA 2.950 65.108 62.300 -0.235 0.000 1.022 640 V CB -2.036 29.604 31.823 -0.305 0.000 0.640 640 V HN 0.509 nan 8.190 nan 0.000 0.445 641 P HA -0.141 nan 4.420 nan 0.000 0.216 641 P C 1.635 178.944 177.300 0.014 0.000 1.150 641 P CA 1.947 65.090 63.100 0.073 0.000 0.837 641 P CB -0.172 31.711 31.700 0.305 0.000 0.786 642 A N -0.439 122.393 122.820 0.019 0.000 1.902 642 A HA -0.168 4.154 4.320 0.002 0.000 0.217 642 A C 2.192 179.749 177.584 -0.045 0.000 1.181 642 A CA 1.502 53.559 52.037 0.034 0.000 0.623 642 A CB -1.632 17.514 19.000 0.242 0.000 0.818 642 A HN 0.124 nan 8.150 nan 0.000 0.443 643 L N -1.462 119.675 121.223 -0.143 0.000 2.109 643 L HA -0.120 4.222 4.340 0.002 0.000 0.207 643 L C 2.763 179.448 176.870 -0.307 0.000 1.086 643 L CA 1.189 55.826 54.840 -0.339 0.000 0.760 643 L CB -0.509 41.189 42.059 -0.601 0.000 0.910 643 L HN 0.326 nan 8.230 nan 0.000 0.437 644 R N 0.117 120.534 120.500 -0.139 0.000 2.159 644 R HA -0.181 4.161 4.340 0.002 0.000 0.237 644 R C 2.319 178.588 176.300 -0.052 0.000 1.131 644 R CA 1.198 57.273 56.100 -0.042 0.000 0.982 644 R CB -0.127 30.173 30.300 -0.000 0.000 0.868 644 R HN 0.285 nan 8.270 nan 0.000 0.453 645 K N 0.372 120.738 120.400 -0.056 0.000 2.128 645 K HA -0.001 4.320 4.320 0.002 0.000 0.202 645 K C 1.998 178.578 176.600 -0.032 0.000 1.050 645 K CA 0.656 56.920 56.287 -0.039 0.000 0.966 645 K CB 0.089 32.564 32.500 -0.042 0.000 0.759 645 K HN 0.062 nan 8.250 nan 0.000 0.454 646 M N 0.946 120.515 119.600 -0.053 0.000 2.202 646 M HA -0.192 4.289 4.480 0.002 0.000 0.262 646 M C 1.991 178.292 176.300 0.001 0.000 1.063 646 M CA 1.531 56.809 55.300 -0.037 0.000 1.097 646 M CB 0.139 32.693 32.600 -0.076 0.000 1.382 646 M HN 0.158 nan 8.290 nan 0.000 0.413 647 Q N -0.890 118.913 119.800 0.006 0.000 2.360 647 Q HA 0.055 4.397 4.340 0.002 0.000 0.202 647 Q C 0.841 176.913 176.000 0.119 0.000 0.915 647 Q CA 0.768 56.650 55.803 0.131 0.000 0.943 647 Q CB 0.430 29.253 28.738 0.141 0.000 1.064 647 Q HN 0.693 nan 8.270 nan 0.000 0.511 648 G N 1.106 109.935 108.800 0.048 0.000 2.176 648 G HA2 -0.231 3.731 3.960 0.002 0.000 0.232 648 G HA3 -0.231 3.731 3.960 0.002 0.000 0.232 648 G C 0.168 175.066 174.900 -0.004 0.000 0.986 648 G CA 0.032 45.151 45.100 0.032 0.000 0.643 648 G HN 0.369 nan 8.290 nan 0.000 0.522 649 I N 1.857 122.398 120.570 -0.048 0.000 2.587 649 I HA 0.121 4.293 4.170 0.002 0.000 0.284 649 I C 2.153 178.249 176.117 -0.036 0.000 1.134 649 I CA -0.389 60.854 61.300 -0.096 0.000 1.410 649 I CB 0.668 38.560 38.000 -0.180 0.000 1.392 649 I HN 0.044 nan 8.210 nan 0.000 0.545 650 L N 4.118 125.333 121.223 -0.014 0.000 1.994 650 L HA -0.135 4.206 4.340 0.002 0.000 0.208 650 L C 1.022 177.896 176.870 0.007 0.000 1.071 650 L CA 1.421 56.263 54.840 0.003 0.000 0.745 650 L CB -0.297 41.771 42.059 0.016 0.000 0.892 650 L HN 0.661 nan 8.230 nan 0.000 0.431 651 D N -0.069 120.341 120.400 0.016 0.000 2.477 651 D HA 0.146 4.788 4.640 0.002 0.000 0.239 651 D C -1.664 174.658 176.300 0.036 0.000 1.102 651 D CA -2.161 51.857 54.000 0.031 0.000 0.901 651 D CB 1.109 41.935 40.800 0.043 0.000 1.026 651 D HN 0.012 nan 8.370 nan 0.000 0.515 652 P HA 0.014 nan 4.420 nan 0.000 0.241 652 P C 0.174 177.539 177.300 0.107 0.000 1.191 652 P CA -0.043 63.081 63.100 0.041 0.000 0.771 652 P CB 0.393 32.099 31.700 0.011 0.000 0.929 653 R N 1.893 122.482 120.500 0.149 0.000 2.623 653 R HA 0.174 4.516 4.340 0.002 0.000 0.271 653 R C -1.771 174.597 176.300 0.112 0.000 1.043 653 R CA -1.083 55.149 56.100 0.220 0.000 1.083 653 R CB -0.554 29.874 30.300 0.213 0.000 0.974 653 R HN 0.229 nan 8.270 nan 0.000 0.436 654 P HA 0.086 nan 4.420 nan 0.000 0.279 654 P C -0.712 176.601 177.300 0.023 0.000 1.252 654 P CA -0.442 62.676 63.100 0.030 0.000 0.811 654 P CB 0.834 32.519 31.700 -0.025 0.000 1.035 655 T N 1.981 116.559 114.554 0.039 0.000 2.884 655 T HA 0.390 4.741 4.350 0.002 0.000 0.298 655 T C 0.419 175.135 174.700 0.027 0.000 0.998 655 T CA 0.112 62.236 62.100 0.040 0.000 1.124 655 T CB -0.159 68.742 68.868 0.056 0.000 0.931 655 T HN 0.216 nan 8.240 nan 0.000 0.531 656 I N 4.632 125.215 120.570 0.023 0.000 2.418 656 I HA 0.499 4.671 4.170 0.002 0.000 0.287 656 I C 0.117 176.249 176.117 0.026 0.000 1.008 656 I CA -0.977 60.332 61.300 0.015 0.000 1.104 656 I CB 1.390 39.388 38.000 -0.003 0.000 1.264 656 I HN 0.589 nan 8.210 nan 0.000 0.438 657 I N 2.551 123.139 120.570 0.031 0.000 2.863 657 I HA 0.604 4.775 4.170 0.002 0.000 0.311 657 I C -0.660 175.455 176.117 -0.003 0.000 1.026 657 I CA -0.990 60.332 61.300 0.037 0.000 1.077 657 I CB 1.763 39.817 38.000 0.091 0.000 1.262 657 I HN 0.305 nan 8.210 nan 0.000 0.461 658 K N 3.082 123.473 120.400 -0.015 0.000 2.201 658 K HA 0.743 5.064 4.320 0.002 0.000 0.278 658 K C -0.606 175.921 176.600 -0.121 0.000 1.027 658 K CA -0.368 55.883 56.287 -0.060 0.000 0.909 658 K CB 1.583 34.050 32.500 -0.054 0.000 1.062 658 K HN 0.861 nan 8.250 nan 0.000 0.465 659 A N 3.262 125.984 122.820 -0.162 0.000 2.527 659 A HA 0.668 4.989 4.320 0.002 0.000 0.293 659 A C -0.858 176.544 177.584 -0.303 0.000 1.117 659 A CA -0.887 50.995 52.037 -0.259 0.000 0.723 659 A CB 1.357 20.222 19.000 -0.225 0.000 1.313 659 A HN 0.637 nan 8.150 nan 0.000 0.411 660 R N 0.669 120.876 120.500 -0.488 0.000 2.346 660 R HA 0.473 4.814 4.340 0.002 0.000 0.311 660 R C -0.866 175.253 176.300 -0.301 0.000 0.983 660 R CA -0.544 55.200 56.100 -0.593 0.000 0.880 660 R CB 1.189 30.695 30.300 -1.324 0.000 1.100 660 R HN 0.645 nan 8.270 nan 0.000 0.453 661 L N 1.754 122.910 121.223 -0.110 0.000 2.485 661 L HA -0.036 4.305 4.340 0.002 0.000 0.275 661 L C 1.172 178.204 176.870 0.270 0.000 1.207 661 L CA 0.376 55.249 54.840 0.056 0.000 0.855 661 L CB 1.114 43.188 42.059 0.024 0.000 1.114 661 L HN 0.792 nan 8.230 nan 0.000 0.485 662 S N 0.405 116.256 115.700 0.251 0.000 2.388 662 S HA 0.012 4.483 4.470 0.002 0.000 0.223 662 S C 0.323 174.973 174.600 0.084 0.000 1.034 662 S CA 0.078 58.403 58.200 0.209 0.000 0.963 662 S CB 0.146 63.391 63.200 0.075 0.000 0.827 662 S HN 0.634 nan 8.310 nan 0.000 0.481 663 C N 2.575 121.897 119.300 0.037 0.000 2.493 663 C HA 0.541 5.002 4.460 0.002 0.000 0.326 663 C C -0.362 174.616 174.990 -0.020 0.000 1.200 663 C CA -1.480 57.533 59.018 -0.010 0.000 1.739 663 C CB 1.006 28.718 27.740 -0.046 0.000 2.300 663 C HN 0.421 nan 8.230 nan 0.000 0.500 664 D N 1.141 121.516 120.400 -0.042 0.000 2.399 664 D HA 0.388 5.030 4.640 0.002 0.000 0.241 664 D C -0.101 176.144 176.300 -0.092 0.000 1.133 664 D CA 0.238 54.187 54.000 -0.085 0.000 0.890 664 D CB 0.466 41.179 40.800 -0.146 0.000 1.201 664 D HN 0.486 nan 8.370 nan 0.000 0.432 665 V N -1.520 118.335 119.914 -0.098 0.000 2.686 665 V HA 0.455 4.576 4.120 0.002 0.000 0.306 665 V C -0.532 175.513 176.094 -0.081 0.000 1.065 665 V CA -1.210 61.043 62.300 -0.079 0.000 0.894 665 V CB 1.741 33.532 31.823 -0.053 0.000 1.004 665 V HN 0.425 nan 8.190 nan 0.000 0.424 666 K N 3.642 124.002 120.400 -0.066 0.000 2.276 666 K HA 0.535 4.857 4.320 0.002 0.000 0.283 666 K C -0.385 176.196 176.600 -0.032 0.000 1.044 666 K CA -0.665 55.587 56.287 -0.058 0.000 0.944 666 K CB 0.936 33.406 32.500 -0.049 0.000 1.012 666 K HN 0.689 nan 8.250 nan 0.000 0.472 667 L N 2.422 123.627 121.223 -0.030 0.000 2.468 667 L HA 0.163 4.505 4.340 0.002 0.000 0.253 667 L C 0.575 177.435 176.870 -0.016 0.000 1.237 667 L CA 0.615 55.443 54.840 -0.020 0.000 0.823 667 L CB 0.222 42.277 42.059 -0.006 0.000 1.124 667 L HN 0.770 nan 8.230 nan 0.000 0.504 668 D N -0.661 119.722 120.400 -0.029 0.000 2.527 668 D HA 0.298 4.940 4.640 0.002 0.000 0.233 668 D C -2.064 174.222 176.300 -0.023 0.000 1.063 668 D CA -1.761 52.219 54.000 -0.034 0.000 0.880 668 D CB 2.603 43.362 40.800 -0.067 0.000 1.457 668 D HN 0.116 nan 8.370 nan 0.000 0.475 669 P HA -0.138 nan 4.420 nan 0.000 0.218 669 P C 0.135 177.452 177.300 0.028 0.000 1.154 669 P CA 1.506 64.651 63.100 0.076 0.000 0.872 669 P CB 0.084 31.863 31.700 0.132 0.000 0.790 670 R N -0.888 119.475 120.500 -0.227 0.000 2.643 670 R HA 0.479 4.820 4.340 0.002 0.000 0.272 670 R C -2.696 173.423 176.300 -0.302 0.000 0.995 670 R CA -2.582 53.191 56.100 -0.545 0.000 1.032 670 R CB -0.425 29.128 30.300 -1.245 0.000 1.126 670 R HN -0.102 nan 8.270 nan 0.000 0.505 671 P HA 0.007 nan 4.420 nan 0.000 0.267 671 P C -0.779 176.277 177.300 -0.406 0.000 1.205 671 P CA 0.318 63.249 63.100 -0.282 0.000 0.765 671 P CB 0.752 32.336 31.700 -0.193 0.000 0.828 672 E N 2.527 122.421 120.200 -0.510 0.000 2.191 672 E HA 0.295 4.647 4.350 0.002 0.000 0.278 672 E C -0.851 175.246 176.600 -0.838 0.000 0.972 672 E CA -0.515 55.574 56.400 -0.519 0.000 0.804 672 E CB 0.961 30.443 29.700 -0.364 0.000 1.110 672 E HN 0.399 nan 8.360 nan 0.000 0.394 673 Y N 1.045 121.124 120.300 -0.367 0.000 2.350 673 Y HA 0.325 4.877 4.550 0.002 0.000 0.338 673 Y C -0.213 175.449 175.900 -0.397 0.000 0.961 673 Y CA -0.680 57.243 58.100 -0.295 0.000 1.100 673 Y CB 1.401 39.735 38.460 -0.210 0.000 1.179 673 Y HN 0.444 nan 8.280 nan 0.000 0.454 674 H N 1.232 120.329 119.070 0.045 0.000 2.600 674 H HA 0.492 5.049 4.556 0.002 0.000 0.357 674 H C -0.567 174.774 175.328 0.023 0.000 1.106 674 H CA -1.202 54.857 56.048 0.019 0.000 1.193 674 H CB 1.415 31.170 29.762 -0.012 0.000 1.594 674 H HN 0.510 nan 8.280 nan 0.000 0.526 675 R N 1.797 122.386 120.500 0.150 0.000 2.522 675 R HA 0.222 4.564 4.340 0.002 0.000 0.284 675 R C -0.426 175.922 176.300 0.079 0.000 1.032 675 R CA 0.109 56.261 56.100 0.087 0.000 1.049 675 R CB 0.007 30.344 30.300 0.061 0.000 0.956 675 R HN 0.664 nan 8.270 nan 0.000 0.422 676 C N 0.946 120.280 119.300 0.058 0.000 3.259 676 C HA 0.734 5.196 4.460 0.002 0.000 0.328 676 C C -0.453 174.559 174.990 0.037 0.000 1.425 676 C CA -1.144 57.898 59.018 0.041 0.000 1.465 676 C CB 0.851 28.613 27.740 0.038 0.000 1.890 676 C HN 0.754 nan 8.230 nan 0.000 0.450 677 I N 1.756 122.347 120.570 0.035 0.000 2.439 677 I HA 0.374 4.546 4.170 0.002 0.000 0.283 677 I C -0.647 175.493 176.117 0.039 0.000 1.023 677 I CA -0.287 61.038 61.300 0.042 0.000 1.100 677 I CB 1.379 39.404 38.000 0.041 0.000 1.238 677 I HN 0.548 nan 8.210 nan 0.000 0.445 678 L N 5.605 126.847 121.223 0.031 0.000 2.331 678 L HA 0.489 4.831 4.340 0.002 0.000 0.278 678 L C 0.323 177.194 176.870 0.002 0.000 1.106 678 L CA 0.099 54.905 54.840 -0.057 0.000 0.824 678 L CB 1.345 43.352 42.059 -0.087 0.000 1.142 678 L HN 0.583 nan 8.230 nan 0.000 0.443 679 T N 2.198 116.705 114.554 -0.079 0.000 3.032 679 T HA 0.315 4.666 4.350 0.002 0.000 0.312 679 T C -1.398 173.373 174.700 0.118 0.000 1.078 679 T CA -0.583 61.584 62.100 0.111 0.000 1.028 679 T CB 0.738 69.655 68.868 0.081 0.000 1.091 679 T HN 0.424 nan 8.240 nan 0.000 0.457 680 W N 5.003 126.426 121.300 0.204 0.000 2.316 680 W HA 0.309 4.971 4.660 0.003 0.000 0.308 680 W C 0.328 177.057 176.519 0.350 0.000 1.106 680 W CA -0.648 56.865 57.345 0.280 0.000 1.262 680 W CB 0.582 30.137 29.460 0.157 0.000 1.233 680 W HN 0.669 nan 8.180 nan 0.000 0.447 681 H N 3.868 123.195 119.070 0.429 0.000 3.014 681 H HA 0.049 4.607 4.556 0.002 0.000 0.266 681 H C 0.311 175.858 175.328 0.364 0.000 1.455 681 H CA -0.431 55.802 56.048 0.309 0.000 1.402 681 H CB 0.160 30.037 29.762 0.192 0.000 1.626 681 H HN 0.240 nan 8.280 nan 0.000 0.520 682 H N 1.779 120.982 119.070 0.221 0.000 3.152 682 H HA -0.173 4.384 4.556 0.003 0.000 0.328 682 H C 0.908 176.328 175.328 0.153 0.000 1.032 682 H CA 0.632 56.784 56.048 0.175 0.000 1.337 682 H CB 0.282 30.105 29.762 0.102 0.000 1.256 682 H HN 0.590 nan 8.280 nan 0.000 0.599 683 Q N -0.063 119.864 119.800 0.213 0.000 2.461 683 Q HA -0.195 4.147 4.340 0.002 0.000 0.298 683 Q C -0.992 175.097 176.000 0.149 0.000 1.399 683 Q CA 1.496 57.384 55.803 0.142 0.000 0.778 683 Q CB -1.031 27.783 28.738 0.127 0.000 1.130 683 Q HN 0.813 nan 8.270 nan 0.000 0.407 684 E N -0.809 119.490 120.200 0.165 0.000 2.830 684 E HA 0.239 4.591 4.350 0.002 0.000 0.333 684 E C -2.040 174.662 176.600 0.171 0.000 0.974 684 E CA -0.541 55.958 56.400 0.166 0.000 0.819 684 E CB 0.799 30.633 29.700 0.222 0.000 1.293 684 E HN 0.064 nan 8.360 nan 0.000 0.419 685 P HA -0.111 nan 4.420 nan 0.000 0.211 685 P C 0.412 177.776 177.300 0.108 0.000 1.179 685 P CA 0.841 64.004 63.100 0.104 0.000 0.910 685 P CB 0.213 31.940 31.700 0.044 0.000 0.785 686 L N 1.853 123.056 121.223 -0.034 0.000 2.331 686 L HA 0.293 4.634 4.340 0.002 0.000 0.278 686 L C -1.924 174.730 176.870 -0.361 0.000 1.106 686 L CA -2.266 52.468 54.840 -0.176 0.000 0.824 686 L CB 0.644 42.538 42.059 -0.277 0.000 1.142 686 L HN -0.001 nan 8.230 nan 0.000 0.443 687 P HA -0.030 nan 4.420 nan 0.000 0.272 687 P C -1.308 175.670 177.300 -0.537 0.000 1.240 687 P CA -0.303 62.236 63.100 -0.935 0.000 0.791 687 P CB 0.456 31.155 31.700 -1.670 0.000 0.978 688 W N 0.213 121.342 121.300 -0.285 0.000 2.417 688 W HA 0.550 5.212 4.660 0.002 0.000 0.317 688 W C -0.064 176.361 176.519 -0.158 0.000 1.121 688 W CA -0.276 56.969 57.345 -0.166 0.000 1.208 688 W CB 1.197 30.590 29.460 -0.112 0.000 1.253 688 W HN 0.316 nan 8.180 nan 0.000 0.533 689 A N 3.342 126.219 122.820 0.095 0.000 2.256 689 A HA 0.494 4.815 4.320 0.002 0.000 0.317 689 A C -0.847 176.788 177.584 0.085 0.000 1.318 689 A CA -0.626 51.434 52.037 0.037 0.000 0.894 689 A CB 0.813 19.799 19.000 -0.024 0.000 1.165 689 A HN 0.637 nan 8.150 nan 0.000 0.525 690 Q N 2.367 122.209 119.800 0.069 0.000 2.322 690 Q HA 0.522 4.864 4.340 0.002 0.000 0.265 690 Q C -0.010 175.999 176.000 0.014 0.000 0.985 690 Q CA -0.455 55.373 55.803 0.043 0.000 0.849 690 Q CB 1.272 30.034 28.738 0.039 0.000 1.274 690 Q HN 0.857 nan 8.270 nan 0.000 0.449 691 S N 1.988 117.677 115.700 -0.018 0.000 2.601 691 S HA 0.243 4.715 4.470 0.002 0.000 0.271 691 S C 0.237 174.818 174.600 -0.032 0.000 1.305 691 S CA -0.181 57.999 58.200 -0.033 0.000 1.022 691 S CB 1.221 64.349 63.200 -0.120 0.000 0.940 691 S HN 0.687 nan 8.310 nan 0.000 0.525 692 T N 0.190 114.740 114.554 -0.008 0.000 3.540 692 T HA 0.604 4.955 4.350 0.002 0.000 0.269 692 T C 0.867 175.563 174.700 -0.008 0.000 1.481 692 T CA 0.010 62.109 62.100 -0.002 0.000 1.224 692 T CB -1.233 67.645 68.868 0.016 0.000 1.192 692 T HN 1.818 nan 8.240 nan 0.000 0.756 693 G N 2.662 111.439 108.800 -0.038 0.000 2.466 693 G HA2 -0.178 3.783 3.960 0.002 0.000 0.316 693 G HA3 -0.178 3.783 3.960 0.002 0.000 0.316 693 G C 0.055 174.914 174.900 -0.068 0.000 1.270 693 G CA -0.247 44.830 45.100 -0.038 0.000 0.982 693 G HN 0.401 nan 8.290 nan 0.000 0.506 694 N N -0.249 118.431 118.700 -0.032 0.000 2.319 694 N HA 0.138 4.880 4.740 0.002 0.000 0.189 694 N C 1.349 176.895 175.510 0.060 0.000 1.042 694 N CA 1.563 54.600 53.050 -0.022 0.000 0.879 694 N CB 0.090 38.571 38.487 -0.009 0.000 1.052 694 N HN 0.661 nan 8.380 nan 0.000 0.446 695 Q N 0.569 120.403 119.800 0.056 0.000 2.601 695 Q HA 0.222 4.564 4.340 0.002 0.000 0.284 695 Q C -1.141 174.886 176.000 0.045 0.000 0.736 695 Q CA -0.063 55.783 55.803 0.072 0.000 1.048 695 Q CB 0.308 29.083 28.738 0.062 0.000 1.438 695 Q HN 0.487 nan 8.270 nan 0.000 0.370 696 M N -2.145 117.478 119.600 0.039 0.000 3.410 696 M HA 0.214 4.695 4.480 0.002 0.000 0.333 696 M C -1.296 175.015 176.300 0.019 0.000 1.142 696 M CA -0.531 54.785 55.300 0.026 0.000 0.901 696 M CB 0.313 32.925 32.600 0.019 0.000 1.998 696 M HN -0.041 nan 8.290 nan 0.000 0.556 697 S N 1.333 117.041 115.700 0.014 0.000 3.036 697 S HA 0.457 4.928 4.470 0.002 0.000 0.301 697 S C 0.449 175.052 174.600 0.004 0.000 1.205 697 S CA 0.049 58.255 58.200 0.009 0.000 0.999 697 S CB -0.417 62.788 63.200 0.008 0.000 1.337 697 S HN 0.829 nan 8.310 nan 0.000 0.515 698 S N 3.673 119.373 115.700 0.000 0.000 2.240 698 S HA 0.220 4.692 4.470 0.002 0.000 0.154 698 S C 1.307 175.903 174.600 -0.007 0.000 1.332 698 S CA -0.239 57.959 58.200 -0.004 0.000 2.219 698 S CB -0.314 62.880 63.200 -0.010 0.000 0.433 698 S HN 0.539 nan 8.310 nan 0.000 0.355 699 R N 0.303 120.796 120.500 -0.012 0.000 2.300 699 R HA 0.458 4.799 4.340 0.002 0.000 0.199 699 R C 0.163 176.455 176.300 -0.013 0.000 0.920 699 R CA -0.119 55.973 56.100 -0.013 0.000 1.046 699 R CB -0.704 29.587 30.300 -0.016 0.000 0.984 699 R HN 0.557 nan 8.270 nan 0.000 0.493 700 L N 1.610 122.825 121.223 -0.013 0.000 2.536 700 L HA 0.216 4.558 4.340 0.002 0.000 0.282 700 L C -0.656 176.210 176.870 -0.006 0.000 1.147 700 L CA 0.388 55.220 54.840 -0.012 0.000 0.936 700 L CB 0.099 42.149 42.059 -0.014 0.000 1.279 700 L HN 0.037 nan 8.230 nan 0.000 0.461 701 M N 4.034 123.630 119.600 -0.007 0.000 2.336 701 M HA 0.415 4.897 4.480 0.002 0.000 0.342 701 M C -0.348 175.949 176.300 -0.004 0.000 1.128 701 M CA -0.272 55.025 55.300 -0.004 0.000 1.016 701 M CB 1.926 34.523 32.600 -0.005 0.000 1.665 701 M HN 0.589 nan 8.290 nan 0.000 0.445 702 S N 2.238 117.937 115.700 -0.001 0.000 2.533 702 S HA 0.412 4.884 4.470 0.002 0.000 0.271 702 S C 0.449 175.049 174.600 0.001 0.000 1.143 702 S CA -0.677 57.523 58.200 -0.001 0.000 0.891 702 S CB 1.373 64.575 63.200 0.003 0.000 1.105 702 S HN 0.740 nan 8.310 nan 0.000 0.468 703 M N 1.992 121.591 119.600 -0.001 0.000 2.296 703 M HA 0.146 4.628 4.480 0.002 0.000 0.265 703 M C 0.945 177.247 176.300 0.003 0.000 1.064 703 M CA 1.130 56.430 55.300 -0.001 0.000 1.109 703 M CB -1.293 31.304 32.600 -0.005 0.000 1.396 703 M HN 0.508 nan 8.290 nan 0.000 0.430 704 R N -0.007 120.497 120.500 0.007 0.000 2.500 704 R HA 0.328 4.669 4.340 0.002 0.000 0.277 704 R C 0.009 176.319 176.300 0.017 0.000 1.026 704 R CA -0.107 56.001 56.100 0.014 0.000 1.058 704 R CB 1.208 31.521 30.300 0.021 0.000 1.078 704 R HN -0.004 nan 8.270 nan 0.000 0.509 705 S N 1.123 116.835 115.700 0.020 0.000 2.541 705 S HA 0.496 4.967 4.470 0.002 0.000 0.283 705 S C -0.353 174.264 174.600 0.028 0.000 1.196 705 S CA -0.674 57.538 58.200 0.020 0.000 1.062 705 S CB 0.998 64.207 63.200 0.016 0.000 1.009 705 S HN 0.696 nan 8.310 nan 0.000 0.502 706 A N 3.780 126.616 122.820 0.027 0.000 2.598 706 A HA 0.063 4.385 4.320 0.002 0.000 0.239 706 A C 0.830 178.436 177.584 0.037 0.000 1.032 706 A CA 0.550 52.606 52.037 0.033 0.000 0.760 706 A CB -0.453 18.566 19.000 0.031 0.000 0.946 706 A HN 1.068 nan 8.150 nan 0.000 0.512 707 N N 1.052 119.780 118.700 0.046 0.000 2.503 707 N HA 0.219 4.960 4.740 0.002 0.000 0.210 707 N C 0.691 176.236 175.510 0.058 0.000 1.077 707 N CA 0.532 53.617 53.050 0.057 0.000 0.855 707 N CB 0.457 38.990 38.487 0.078 0.000 1.323 707 N HN 0.784 nan 8.380 nan 0.000 0.452 708 G N 0.336 109.166 108.800 0.049 0.000 2.658 708 G HA2 0.601 4.562 3.960 0.002 0.000 0.292 708 G HA3 0.601 4.562 3.960 0.002 0.000 0.292 708 G C -1.554 173.369 174.900 0.038 0.000 1.320 708 G CA -0.535 44.590 45.100 0.042 0.000 0.933 708 G HN 0.018 nan 8.290 nan 0.000 0.476 709 L N 1.258 122.501 121.223 0.034 0.000 2.276 709 L HA 0.316 4.657 4.340 0.002 0.000 0.286 709 L C -0.357 176.551 176.870 0.065 0.000 1.024 709 L CA -0.832 54.040 54.840 0.053 0.000 0.826 709 L CB 1.523 43.606 42.059 0.040 0.000 1.211 709 L HN 0.325 nan 8.230 nan 0.000 0.422 710 L N 5.320 126.585 121.223 0.070 0.000 2.455 710 L HA 0.197 4.538 4.340 0.002 0.000 0.272 710 L C -0.171 176.695 176.870 -0.006 0.000 1.174 710 L CA 0.831 55.696 54.840 0.042 0.000 0.869 710 L CB 0.533 42.639 42.059 0.078 0.000 1.130 710 L HN 0.520 nan 8.230 nan 0.000 0.474 711 M N 7.361 126.926 119.600 -0.059 0.000 2.023 711 M HA 0.368 4.849 4.480 0.002 0.000 0.325 711 M C -1.058 175.109 176.300 -0.221 0.000 0.963 711 M CA -0.242 54.936 55.300 -0.202 0.000 0.928 711 M CB 0.847 33.416 32.600 -0.052 0.000 1.429 711 M HN 0.404 nan 8.290 nan 0.000 0.404 712 L N 4.896 125.930 121.223 -0.314 0.000 2.275 712 L HA 0.525 4.866 4.340 0.002 0.000 0.288 712 L C -2.110 174.645 176.870 -0.192 0.000 1.046 712 L CA -1.992 52.734 54.840 -0.189 0.000 0.805 712 L CB 0.783 42.760 42.059 -0.137 0.000 1.193 712 L HN 0.263 nan 8.230 nan 0.000 0.426 713 P HA 0.099 nan 4.420 nan 0.000 0.270 713 P C -2.505 174.770 177.300 -0.041 0.000 1.223 713 P CA -1.008 62.064 63.100 -0.046 0.000 0.785 713 P CB -0.257 31.459 31.700 0.028 0.000 0.923 714 P HA 0.122 nan 4.420 nan 0.000 0.275 714 P C -0.422 176.906 177.300 0.047 0.000 1.228 714 P CA -0.209 62.899 63.100 0.013 0.000 0.786 714 P CB 0.637 32.387 31.700 0.082 0.000 0.927 715 K N 1.153 121.581 120.400 0.046 0.000 2.511 715 K HA 0.111 4.432 4.320 0.002 0.000 0.280 715 K C 0.315 176.961 176.600 0.077 0.000 1.008 715 K CA 0.786 57.110 56.287 0.062 0.000 1.050 715 K CB -0.082 32.449 32.500 0.051 0.000 0.889 715 K HN 0.460 nan 8.250 nan 0.000 0.484 716 T N 2.869 117.476 114.554 0.088 0.000 2.918 716 T HA 0.083 4.434 4.350 0.002 0.000 0.286 716 T C 0.851 175.594 174.700 0.072 0.000 1.026 716 T CA -0.791 61.352 62.100 0.073 0.000 1.031 716 T CB 1.505 70.412 68.868 0.066 0.000 1.046 716 T HN 0.452 nan 8.240 nan 0.000 0.479 717 E N 0.991 121.221 120.200 0.051 0.000 2.209 717 E HA -0.133 4.218 4.350 0.002 0.000 0.196 717 E C 1.586 178.222 176.600 0.060 0.000 0.993 717 E CA 1.227 57.655 56.400 0.047 0.000 0.819 717 E CB -0.101 29.618 29.700 0.032 0.000 0.745 717 E HN 0.750 nan 8.360 nan 0.000 0.477 718 Q N -1.499 118.344 119.800 0.073 0.000 3.038 718 Q HA 0.021 4.362 4.340 0.002 0.000 0.231 718 Q C -0.307 175.815 176.000 0.203 0.000 1.160 718 Q CA -0.595 55.278 55.803 0.117 0.000 0.391 718 Q CB -0.629 28.161 28.738 0.087 0.000 5.612 718 Q HN 0.003 nan 8.270 nan 0.000 0.328 719 Y N 0.224 120.536 120.300 0.020 0.000 2.353 719 Y HA -0.153 4.398 4.550 0.002 0.000 0.423 719 Y C 0.608 176.519 175.900 0.018 0.000 1.095 719 Y CA 0.245 58.359 58.100 0.023 0.000 1.573 719 Y CB -0.397 38.073 38.460 0.017 0.000 1.117 719 Y HN 0.375 nan 8.280 nan 0.000 0.431 720 V N 1.941 121.910 119.914 0.092 0.000 3.635 720 V HA 0.107 4.229 4.120 0.002 0.000 0.266 720 V C 0.313 176.399 176.094 -0.013 0.000 1.316 720 V CA 1.227 63.552 62.300 0.041 0.000 1.060 720 V CB 0.447 32.289 31.823 0.032 0.000 0.820 720 V HN 0.791 nan 8.190 nan 0.000 0.447 721 E N -1.029 119.135 120.200 -0.061 0.000 2.396 721 E HA 0.467 4.818 4.350 0.002 0.000 0.280 721 E C -2.085 174.423 176.600 -0.153 0.000 1.065 721 E CA -0.880 55.454 56.400 -0.110 0.000 0.831 721 E CB 1.605 31.217 29.700 -0.148 0.000 1.272 721 E HN -0.079 nan 8.360 nan 0.000 0.443 722 L N 1.483 122.621 121.223 -0.141 0.000 2.330 722 L HA 0.488 4.829 4.340 0.002 0.000 0.271 722 L C -0.203 176.605 176.870 -0.104 0.000 1.013 722 L CA -0.570 54.226 54.840 -0.074 0.000 0.816 722 L CB 1.342 43.367 42.059 -0.058 0.000 1.287 722 L HN 0.614 nan 8.230 nan 0.000 0.435 723 H N 0.415 119.425 119.070 -0.101 0.000 2.595 723 H HA 0.287 4.844 4.556 0.002 0.000 0.346 723 H C -0.461 174.851 175.328 -0.027 0.000 1.181 723 H CA -1.091 54.921 56.048 -0.060 0.000 1.242 723 H CB 1.835 31.561 29.762 -0.061 0.000 1.652 723 H HN 0.400 nan 8.280 nan 0.000 0.548 724 K N 0.537 121.019 120.400 0.137 0.000 2.511 724 K HA -0.001 4.320 4.320 0.002 0.000 0.280 724 K C 0.765 177.463 176.600 0.164 0.000 1.008 724 K CA 1.115 57.496 56.287 0.158 0.000 1.050 724 K CB -0.058 32.527 32.500 0.141 0.000 0.889 724 K HN 0.966 nan 8.250 nan 0.000 0.484 725 G N 2.692 111.585 108.800 0.155 0.000 2.217 725 G HA2 -0.251 3.711 3.960 0.002 0.000 0.246 725 G HA3 -0.251 3.711 3.960 0.002 0.000 0.246 725 G C -0.360 174.442 174.900 -0.164 0.000 0.990 725 G CA 0.148 45.212 45.100 -0.061 0.000 0.627 725 G HN 0.708 nan 8.290 nan 0.000 0.522 726 E N 0.697 120.844 120.200 -0.087 0.000 2.344 726 E HA 0.398 4.749 4.350 0.002 0.000 0.270 726 E C 0.628 177.149 176.600 -0.132 0.000 1.021 726 E CA -0.444 55.899 56.400 -0.096 0.000 0.887 726 E CB 1.776 31.442 29.700 -0.055 0.000 0.997 726 E HN 0.149 nan 8.360 nan 0.000 0.429 727 V N 4.105 123.941 119.914 -0.130 0.000 2.599 727 V HA 0.024 4.146 4.120 0.002 0.000 0.300 727 V C 0.311 176.354 176.094 -0.086 0.000 1.034 727 V CA 0.282 62.504 62.300 -0.131 0.000 1.115 727 V CB 0.672 32.433 31.823 -0.104 0.000 0.934 727 V HN 0.374 nan 8.190 nan 0.000 0.485 728 V N 3.460 123.318 119.914 -0.093 0.000 3.078 728 V HA 0.440 4.561 4.120 0.002 0.000 0.311 728 V C -0.859 175.200 176.094 -0.059 0.000 1.138 728 V CA -1.086 61.176 62.300 -0.063 0.000 1.007 728 V CB 2.499 34.285 31.823 -0.061 0.000 1.045 728 V HN 0.788 nan 8.190 nan 0.000 0.432 729 D N 1.699 122.075 120.400 -0.041 0.000 2.256 729 D HA 0.530 5.171 4.640 0.002 0.000 0.250 729 D C -0.650 175.634 176.300 -0.026 0.000 1.093 729 D CA 0.103 54.085 54.000 -0.031 0.000 0.882 729 D CB 1.906 42.693 40.800 -0.021 0.000 1.185 729 D HN 0.238 nan 8.370 nan 0.000 0.437 730 V N 2.983 122.886 119.914 -0.019 0.000 2.525 730 V HA 0.256 4.378 4.120 0.002 0.000 0.299 730 V C 0.031 176.129 176.094 0.007 0.000 1.034 730 V CA -0.849 61.448 62.300 -0.006 0.000 0.863 730 V CB 1.930 33.742 31.823 -0.018 0.000 0.999 730 V HN 0.485 nan 8.190 nan 0.000 0.423 731 M N 5.180 124.786 119.600 0.010 0.000 2.146 731 M HA 0.449 4.931 4.480 0.002 0.000 0.352 731 M C -0.712 175.598 176.300 0.016 0.000 1.343 731 M CA -0.194 55.105 55.300 -0.002 0.000 1.115 731 M CB 1.121 33.699 32.600 -0.037 0.000 1.657 731 M HN 0.498 nan 8.290 nan 0.000 0.471 732 V N 7.561 127.495 119.914 0.033 0.000 2.572 732 V HA 0.042 4.164 4.120 0.002 0.000 0.291 732 V C 0.917 177.039 176.094 0.048 0.000 1.039 732 V CA 0.388 62.721 62.300 0.055 0.000 1.055 732 V CB 0.740 32.609 31.823 0.077 0.000 0.969 732 V HN 0.949 nan 8.190 nan 0.000 0.482 733 I N 1.568 122.167 120.570 0.050 0.000 4.225 733 I HA 0.675 4.846 4.170 0.002 0.000 0.327 733 I C 0.537 176.684 176.117 0.051 0.000 1.422 733 I CA -0.081 61.252 61.300 0.055 0.000 1.150 733 I CB 0.685 38.706 38.000 0.035 0.000 1.192 733 I HN 0.583 nan 8.210 nan 0.000 0.440 734 G N 1.291 110.114 108.800 0.039 0.000 2.690 734 G HA2 0.414 4.375 3.960 0.002 0.000 0.291 734 G HA3 0.414 4.375 3.960 0.002 0.000 0.291 734 G C -1.413 173.493 174.900 0.010 0.000 1.403 734 G CA -1.026 44.081 45.100 0.013 0.000 0.864 734 G HN 0.195 nan 8.290 nan 0.000 0.480 735 R N 1.212 121.701 120.500 -0.017 0.000 2.446 735 R HA 0.146 4.487 4.340 0.002 0.000 0.314 735 R C 0.267 176.579 176.300 0.020 0.000 1.003 735 R CA -0.187 55.904 56.100 -0.014 0.000 1.018 735 R CB -0.148 30.131 30.300 -0.034 0.000 0.945 735 R HN 0.422 nan 8.270 nan 0.000 0.419 736 L N 0.000 121.244 121.223 0.036 0.000 2.949 736 L HA 0.000 4.341 4.340 0.002 0.000 0.249 736 L CA 0.000 54.890 54.840 0.083 0.000 0.813 736 L CB 0.000 42.108 42.059 0.082 0.000 0.961 736 L HN 0.000 nan 8.230 nan 0.000 0.502