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_A DATA FIRST_RESID 318 DATA SEQUENCE MSPFPLTSMD KAFITVLEMT PVLGTEIINY RDGMGRVLAQ DVYAKDNLPP DATA SEQUENCE FPASVKDGYA VRAADGPGDR FIIGXXXXXX XXXXTVMPGQ VMRVTTGAPI DATA SEQUENCE PCGADAVVQV EDTELIRESX XXXEELEVRI 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 0.000 176.316 176.300 0.027 0.000 1.140 318 M CA 0.000 55.309 55.300 0.015 0.000 0.988 318 M CB 0.000 32.602 32.600 0.003 0.000 1.302 319 S N 0.530 116.241 115.700 0.018 0.000 3.010 319 S HA 0.264 4.735 4.470 0.002 0.000 0.262 319 S C -2.505 172.091 174.600 -0.007 0.000 0.608 319 S CA -0.084 58.139 58.200 0.037 0.000 0.678 319 S CB -0.031 63.218 63.200 0.083 0.000 0.863 319 S HN 0.579 nan 8.310 nan 0.000 0.624 320 P HA 0.154 nan 4.420 nan 0.000 0.214 320 P C 0.422 177.550 177.300 -0.287 0.000 1.162 320 P CA 0.914 63.859 63.100 -0.258 0.000 0.874 320 P CB -0.199 31.210 31.700 -0.484 0.000 0.784 321 F N 2.779 122.745 119.950 0.027 0.000 2.472 321 F HA 0.238 4.766 4.527 0.001 0.000 0.364 321 F C -1.437 174.396 175.800 0.055 0.000 1.090 321 F CA -2.224 55.804 58.000 0.046 0.000 1.188 321 F CB -0.358 38.680 39.000 0.063 0.000 1.105 321 F HN -0.004 nan 8.300 nan 0.000 0.536 322 P HA 0.025 nan 4.420 nan 0.000 0.272 322 P C -0.635 176.756 177.300 0.152 0.000 1.230 322 P CA -0.483 62.698 63.100 0.135 0.000 0.788 322 P CB 1.124 32.880 31.700 0.094 0.000 0.949 323 L N 2.397 123.681 121.223 0.102 0.000 2.433 323 L HA 0.166 4.507 4.340 0.002 0.000 0.275 323 L C 0.027 176.935 176.870 0.063 0.000 1.128 323 L CA 0.988 55.886 54.840 0.098 0.000 0.875 323 L CB -0.673 41.427 42.059 0.068 0.000 1.171 323 L HN 0.328 nan 8.230 nan 0.000 0.463 324 T N 3.703 118.296 114.554 0.064 0.000 2.829 324 T HA 0.403 4.754 4.350 0.002 0.000 0.282 324 T C 0.198 174.908 174.700 0.016 0.000 0.990 324 T CA -0.425 61.677 62.100 0.003 0.000 1.028 324 T CB 1.037 69.852 68.868 -0.088 0.000 0.951 324 T HN 0.784 nan 8.240 nan 0.000 0.460 325 S N 3.785 119.500 115.700 0.024 0.000 2.593 325 S HA 0.155 4.626 4.470 0.002 0.000 0.269 325 S C 1.539 176.188 174.600 0.082 0.000 1.334 325 S CA -0.764 57.490 58.200 0.090 0.000 1.015 325 S CB 0.398 63.637 63.200 0.066 0.000 0.912 325 S HN 0.547 nan 8.310 nan 0.000 0.541 326 M N 1.156 120.847 119.600 0.152 0.000 2.279 326 M HA -0.083 4.398 4.480 0.002 0.000 0.264 326 M C 1.075 177.470 176.300 0.160 0.000 1.062 326 M CA 1.375 56.772 55.300 0.162 0.000 1.099 326 M CB -1.523 31.176 32.600 0.165 0.000 1.394 326 M HN 0.766 nan 8.290 nan 0.000 0.426 327 D N -0.518 119.957 120.400 0.125 0.000 2.091 327 D HA -0.183 4.458 4.640 0.002 0.000 0.199 327 D C 1.839 178.233 176.300 0.156 0.000 0.980 327 D CA 1.143 55.225 54.000 0.136 0.000 0.831 327 D CB -0.294 40.562 40.800 0.093 0.000 0.987 327 D HN 0.402 nan 8.370 nan 0.000 0.460 328 K N 1.124 121.575 120.400 0.083 0.000 2.148 328 K HA -0.028 4.293 4.320 0.002 0.000 0.204 328 K C 2.062 178.666 176.600 0.007 0.000 1.050 328 K CA 0.941 57.258 56.287 0.051 0.000 0.942 328 K CB 0.048 32.565 32.500 0.029 0.000 0.724 328 K HN -0.011 nan 8.250 nan 0.000 0.446 329 A N 0.802 123.567 122.820 -0.092 0.000 1.902 329 A HA -0.156 4.165 4.320 0.002 0.000 0.217 329 A C 1.979 179.571 177.584 0.013 0.000 1.181 329 A CA 1.291 53.097 52.037 -0.384 0.000 0.623 329 A CB -0.763 17.825 19.000 -0.686 0.000 0.818 329 A HN 0.541 nan 8.150 nan 0.000 0.443 330 F N 0.320 120.330 119.950 0.101 0.000 2.113 330 F HA -0.086 4.442 4.527 0.002 0.000 0.297 330 F C 1.981 177.817 175.800 0.060 0.000 1.103 330 F CA 1.601 59.699 58.000 0.165 0.000 1.248 330 F CB -0.114 38.956 39.000 0.117 0.000 0.999 330 F HN 0.160 nan 8.300 nan 0.000 0.475 331 I N -0.055 120.529 120.570 0.023 0.000 2.163 331 I HA -0.342 3.829 4.170 0.002 0.000 0.243 331 I C 2.267 178.306 176.117 -0.131 0.000 1.085 331 I CA 1.838 63.081 61.300 -0.095 0.000 1.347 331 I CB -0.875 37.146 38.000 0.035 0.000 1.044 331 I HN 0.163 nan 8.210 nan 0.000 0.408 332 T N 0.564 115.091 114.554 -0.045 0.000 2.635 332 T HA -0.181 4.170 4.350 0.002 0.000 0.267 332 T C 2.016 176.625 174.700 -0.152 0.000 1.040 332 T CA 1.619 63.708 62.100 -0.019 0.000 1.156 332 T CB -0.477 68.487 68.868 0.161 0.000 0.863 332 T HN 0.108 nan 8.240 nan 0.000 0.430 333 V N 1.551 121.281 119.914 -0.306 0.000 2.324 333 V HA -0.177 3.944 4.120 0.002 0.000 0.250 333 V C 2.521 178.409 176.094 -0.343 0.000 1.060 333 V CA 1.577 63.502 62.300 -0.626 0.000 1.042 333 V CB -0.688 30.854 31.823 -0.468 0.000 0.650 333 V HN 0.446 nan 8.190 nan 0.000 0.450 334 L N -0.647 120.362 121.223 -0.356 0.000 2.005 334 L HA -0.159 4.182 4.340 0.002 0.000 0.207 334 L C 2.613 179.385 176.870 -0.165 0.000 1.072 334 L CA 1.819 56.489 54.840 -0.284 0.000 0.744 334 L CB -0.798 41.030 42.059 -0.385 0.000 0.895 334 L HN 0.402 nan 8.230 nan 0.000 0.433 335 E N -0.224 119.890 120.200 -0.144 0.000 2.097 335 E HA -0.251 4.100 4.350 0.002 0.000 0.196 335 E C 1.994 178.550 176.600 -0.073 0.000 1.000 335 E CA 1.329 57.677 56.400 -0.088 0.000 0.804 335 E CB -0.027 29.633 29.700 -0.067 0.000 0.740 335 E HN 0.368 nan 8.360 nan 0.000 0.454 336 M N 0.273 119.828 119.600 -0.075 0.000 2.556 336 M HA 0.058 4.539 4.480 0.002 0.000 0.245 336 M C 0.563 176.870 176.300 0.013 0.000 1.128 336 M CA 0.602 55.868 55.300 -0.056 0.000 1.069 336 M CB -0.285 32.222 32.600 -0.156 0.000 1.469 336 M HN -0.188 nan 8.290 nan 0.000 0.494 337 T N 4.347 118.906 114.554 0.010 0.000 2.794 337 T HA 0.305 4.656 4.350 0.002 0.000 0.296 337 T C -2.139 172.561 174.700 -0.001 0.000 0.949 337 T CA -0.898 61.218 62.100 0.026 0.000 1.101 337 T CB 1.193 70.067 68.868 0.009 0.000 0.905 337 T HN 0.140 nan 8.240 nan 0.000 0.516 338 P HA 0.412 nan 4.420 nan 0.000 0.279 338 P C -1.031 176.267 177.300 -0.003 0.000 1.276 338 P CA -0.601 62.498 63.100 -0.001 0.000 0.801 338 P CB 0.731 32.432 31.700 0.002 0.000 1.127 339 V N 1.429 121.343 119.914 -0.001 0.000 2.370 339 V HA 0.231 4.352 4.120 0.002 0.000 0.283 339 V C 0.827 176.929 176.094 0.013 0.000 1.023 339 V CA -0.707 61.595 62.300 0.004 0.000 0.857 339 V CB 0.784 32.609 31.823 0.005 0.000 0.985 339 V HN 0.375 nan 8.190 nan 0.000 0.443 340 L N 3.260 124.496 121.223 0.020 0.000 2.479 340 L HA 0.361 4.702 4.340 0.002 0.000 0.270 340 L C 1.403 178.292 176.870 0.032 0.000 1.236 340 L CA 0.374 55.232 54.840 0.029 0.000 0.823 340 L CB 0.200 42.286 42.059 0.045 0.000 1.098 340 L HN 0.801 nan 8.230 nan 0.000 0.500 341 G N -0.196 108.622 108.800 0.030 0.000 2.621 341 G HA2 0.406 4.367 3.960 0.002 0.000 0.271 341 G HA3 0.406 4.367 3.960 0.002 0.000 0.271 341 G C -0.139 174.779 174.900 0.030 0.000 1.236 341 G CA -0.087 45.029 45.100 0.026 0.000 0.958 341 G HN 0.669 nan 8.290 nan 0.000 0.512 342 T N -2.760 111.808 114.554 0.023 0.000 2.936 342 T HA 0.689 5.040 4.350 0.002 0.000 0.282 342 T C -0.448 174.260 174.700 0.014 0.000 1.003 342 T CA -0.649 61.462 62.100 0.019 0.000 1.005 342 T CB 2.099 70.977 68.868 0.015 0.000 1.097 342 T HN 0.774 nan 8.240 nan 0.000 0.532 343 E N 0.312 120.516 120.200 0.007 0.000 2.380 343 E HA 0.386 4.738 4.350 0.002 0.000 0.281 343 E C -1.728 174.869 176.600 -0.005 0.000 0.999 343 E CA -0.858 55.543 56.400 0.002 0.000 0.800 343 E CB 1.910 31.610 29.700 0.000 0.000 1.228 343 E HN 0.728 nan 8.360 nan 0.000 0.436 344 I N 5.165 125.734 120.570 -0.001 0.000 2.353 344 I HA 0.411 4.582 4.170 0.002 0.000 0.293 344 I C 0.296 176.410 176.117 -0.006 0.000 0.992 344 I CA -0.614 60.686 61.300 0.000 0.000 1.268 344 I CB 0.896 38.901 38.000 0.008 0.000 1.387 344 I HN 0.425 nan 8.210 nan 0.000 0.478 345 I N 2.912 123.477 120.570 -0.008 0.000 3.108 345 I HA 0.484 4.655 4.170 0.002 0.000 0.312 345 I C -0.545 175.578 176.117 0.009 0.000 1.095 345 I CA -0.927 60.364 61.300 -0.016 0.000 1.000 345 I CB 1.959 39.931 38.000 -0.048 0.000 1.229 345 I HN 0.490 nan 8.210 nan 0.000 0.454 346 N N 1.719 120.415 118.700 -0.007 0.000 2.497 346 N HA 0.035 4.776 4.740 0.002 0.000 0.268 346 N C 0.734 176.231 175.510 -0.022 0.000 1.171 346 N CA -0.065 52.991 53.050 0.009 0.000 0.948 346 N CB 0.851 39.307 38.487 -0.052 0.000 1.069 346 N HN 0.834 nan 8.380 nan 0.000 0.460 347 Y N 3.987 124.273 120.300 -0.023 0.000 2.241 347 Y HA -0.172 4.379 4.550 0.002 0.000 0.286 347 Y C 1.716 177.600 175.900 -0.028 0.000 1.166 347 Y CA 1.053 59.137 58.100 -0.027 0.000 1.203 347 Y CB -0.234 38.214 38.460 -0.021 0.000 0.977 347 Y HN 0.494 nan 8.280 nan 0.000 0.529 348 R N 0.539 120.480 120.500 -0.931 0.000 2.293 348 R HA -0.094 4.247 4.340 0.002 0.000 0.219 348 R C 0.095 176.230 176.300 -0.274 0.000 1.091 348 R CA 1.136 56.864 56.100 -0.621 0.000 1.004 348 R CB -0.246 29.714 30.300 -0.567 0.000 0.865 348 R HN 0.483 nan 8.270 nan 0.000 0.469 349 D N -0.430 119.849 120.400 -0.202 0.000 2.491 349 D HA 0.079 4.720 4.640 0.002 0.000 0.228 349 D C 1.146 177.376 176.300 -0.118 0.000 1.183 349 D CA 0.140 54.061 54.000 -0.132 0.000 0.827 349 D CB 0.823 41.555 40.800 -0.114 0.000 0.989 349 D HN 0.277 nan 8.370 nan 0.000 0.494 350 G N 0.047 108.791 108.800 -0.094 0.000 2.777 350 G HA2 -0.037 3.924 3.960 0.002 0.000 0.211 350 G HA3 -0.037 3.924 3.960 0.002 0.000 0.211 350 G C 0.914 175.784 174.900 -0.050 0.000 1.149 350 G CA -0.183 44.879 45.100 -0.062 0.000 0.785 350 G HN 0.098 nan 8.290 nan 0.000 0.536 351 M N 1.176 120.749 119.600 -0.045 0.000 2.338 351 M HA 0.187 4.668 4.480 0.002 0.000 0.360 351 M C 1.613 177.946 176.300 0.054 0.000 1.547 351 M CA 1.168 56.458 55.300 -0.016 0.000 1.001 351 M CB -0.126 32.465 32.600 -0.015 0.000 2.008 351 M HN 0.405 nan 8.290 nan 0.000 0.464 352 G N 3.553 112.387 108.800 0.056 0.000 2.179 352 G HA2 -0.279 3.683 3.960 0.002 0.000 0.260 352 G HA3 -0.279 3.683 3.960 0.002 0.000 0.260 352 G C 0.324 175.522 174.900 0.497 0.000 0.977 352 G CA 0.388 45.657 45.100 0.281 0.000 0.641 352 G HN 0.571 nan 8.290 nan 0.000 0.533 353 R N -0.248 120.374 120.500 0.203 0.000 2.490 353 R HA 0.622 4.963 4.340 0.002 0.000 0.278 353 R C 0.075 176.502 176.300 0.210 0.000 1.069 353 R CA -0.213 55.946 56.100 0.099 0.000 1.080 353 R CB 1.184 31.410 30.300 -0.122 0.000 1.030 353 R HN 0.135 nan 8.270 nan 0.000 0.491 354 V N 5.605 125.626 119.914 0.179 0.000 2.370 354 V HA 0.283 4.404 4.120 0.002 0.000 0.283 354 V C 0.111 176.249 176.094 0.074 0.000 1.023 354 V CA -0.794 61.598 62.300 0.153 0.000 0.857 354 V CB 1.450 33.349 31.823 0.127 0.000 0.985 354 V HN 0.633 nan 8.190 nan 0.000 0.443 355 L N 3.893 125.148 121.223 0.054 0.000 2.490 355 L HA 0.200 4.541 4.340 0.002 0.000 0.274 355 L C 1.163 178.042 176.870 0.014 0.000 1.201 355 L CA 0.318 55.170 54.840 0.019 0.000 0.869 355 L CB 0.726 42.785 42.059 0.000 0.000 1.123 355 L HN 0.805 nan 8.230 nan 0.000 0.484 356 A N 3.702 126.525 122.820 0.005 0.000 2.574 356 A HA 0.314 4.635 4.320 0.002 0.000 0.283 356 A C 0.023 177.602 177.584 -0.008 0.000 1.270 356 A CA -0.187 51.852 52.037 0.004 0.000 0.945 356 A CB 0.011 19.017 19.000 0.010 0.000 1.127 356 A HN 0.784 nan 8.150 nan 0.000 0.522 357 Q N -1.109 118.675 119.800 -0.027 0.000 2.472 357 Q HA 0.453 4.794 4.340 0.002 0.000 0.281 357 Q C -2.068 173.865 176.000 -0.111 0.000 0.997 357 Q CA -1.031 54.741 55.803 -0.051 0.000 0.828 357 Q CB 0.622 29.336 28.738 -0.040 0.000 1.443 357 Q HN 0.005 nan 8.270 nan 0.000 0.390 358 D N 1.026 121.315 120.400 -0.185 0.000 2.389 358 D HA 0.285 4.926 4.640 0.002 0.000 0.247 358 D C -0.616 175.394 176.300 -0.484 0.000 1.128 358 D CA -0.040 53.747 54.000 -0.356 0.000 0.884 358 D CB 1.393 41.879 40.800 -0.523 0.000 1.194 358 D HN 0.338 nan 8.370 nan 0.000 0.441 359 V N 3.549 123.224 119.914 -0.399 0.000 2.370 359 V HA 0.232 4.353 4.120 0.002 0.000 0.279 359 V C -0.475 175.415 176.094 -0.340 0.000 1.029 359 V CA -0.667 61.456 62.300 -0.295 0.000 0.870 359 V CB 0.178 31.917 31.823 -0.140 0.000 0.984 359 V HN 0.372 nan 8.190 nan 0.000 0.451 360 Y N 2.440 122.732 120.300 -0.014 0.000 2.361 360 Y HA 0.674 5.226 4.550 0.002 0.000 0.332 360 Y C 0.704 176.589 175.900 -0.025 0.000 1.101 360 Y CA -0.705 57.384 58.100 -0.018 0.000 1.137 360 Y CB 1.458 39.910 38.460 -0.014 0.000 1.207 360 Y HN 0.695 nan 8.280 nan 0.000 0.463 361 A N 3.148 126.053 122.820 0.142 0.000 2.388 361 A HA 0.295 4.616 4.320 0.002 0.000 0.257 361 A C 0.571 178.187 177.584 0.052 0.000 1.095 361 A CA -0.511 51.562 52.037 0.059 0.000 0.791 361 A CB 0.596 19.612 19.000 0.026 0.000 1.029 361 A HN 1.022 nan 8.150 nan 0.000 0.489 362 K N 0.805 121.219 120.400 0.023 0.000 2.121 362 K HA 0.048 4.369 4.320 0.002 0.000 0.203 362 K C -0.019 176.580 176.600 -0.001 0.000 1.041 362 K CA 0.851 57.144 56.287 0.010 0.000 0.969 362 K CB 0.003 32.505 32.500 0.004 0.000 0.799 362 K HN 0.812 nan 8.250 nan 0.000 0.456 363 D N 0.989 121.385 120.400 -0.007 0.000 2.506 363 D HA 0.133 4.774 4.640 0.002 0.000 0.272 363 D C -0.379 175.909 176.300 -0.021 0.000 1.214 363 D CA -0.376 53.616 54.000 -0.013 0.000 1.067 363 D CB 0.555 41.346 40.800 -0.017 0.000 1.117 363 D HN -0.013 nan 8.370 nan 0.000 0.578 364 N N 0.862 119.545 118.700 -0.029 0.000 2.425 364 N HA 0.264 5.005 4.740 0.002 0.000 0.268 364 N C -0.868 174.599 175.510 -0.072 0.000 0.991 364 N CA -0.457 52.569 53.050 -0.040 0.000 0.931 364 N CB 1.704 40.170 38.487 -0.033 0.000 1.130 364 N HN 0.227 nan 8.380 nan 0.000 0.493 365 L N 5.377 126.555 121.223 -0.074 0.000 2.272 365 L HA 0.545 4.886 4.340 0.002 0.000 0.289 365 L C -2.399 174.412 176.870 -0.098 0.000 1.032 365 L CA -1.829 52.948 54.840 -0.106 0.000 0.810 365 L CB 1.310 43.321 42.059 -0.080 0.000 1.205 365 L HN 0.356 nan 8.230 nan 0.000 0.422 366 P HA 0.294 nan 4.420 nan 0.000 0.277 366 P C -2.583 174.495 177.300 -0.370 0.000 1.240 366 P CA -1.642 61.248 63.100 -0.351 0.000 0.798 366 P CB 0.578 32.009 31.700 -0.448 0.000 0.979 367 P HA 0.108 nan 4.420 nan 0.000 0.255 367 P C -0.618 176.602 177.300 -0.132 0.000 1.301 367 P CA 0.416 63.377 63.100 -0.231 0.000 0.817 367 P CB -0.394 31.258 31.700 -0.079 0.000 1.259 368 F N -3.794 116.162 119.950 0.011 0.000 2.693 368 F HA 0.665 5.193 4.527 0.002 0.000 0.309 368 F C -3.233 172.569 175.800 0.005 0.000 1.129 368 F CA -3.691 54.313 58.000 0.007 0.000 0.948 368 F CB -0.365 38.638 39.000 0.004 0.000 1.315 368 F HN -0.438 nan 8.300 nan 0.000 0.447 369 P HA 0.350 nan 4.420 nan 0.000 0.264 369 P C -0.897 176.562 177.300 0.265 0.000 1.193 369 P CA 0.351 63.537 63.100 0.144 0.000 0.763 369 P CB 0.685 32.446 31.700 0.102 0.000 0.810 370 A N 2.630 125.537 122.820 0.145 0.000 2.413 370 A HA 0.621 4.942 4.320 0.002 0.000 0.307 370 A C 0.022 177.656 177.584 0.082 0.000 1.087 370 A CA -0.574 51.577 52.037 0.190 0.000 0.750 370 A CB 1.262 20.345 19.000 0.139 0.000 1.296 370 A HN 0.418 nan 8.150 nan 0.000 0.423 371 S N -0.025 115.723 115.700 0.080 0.000 2.585 371 S HA 0.452 4.923 4.470 0.002 0.000 0.273 371 S C -0.449 174.161 174.600 0.016 0.000 1.339 371 S CA -0.146 58.073 58.200 0.031 0.000 1.028 371 S CB 0.307 63.517 63.200 0.017 0.000 0.906 371 S HN 1.016 nan 8.310 nan 0.000 0.528 372 V N 6.355 126.268 119.914 -0.002 0.000 2.380 372 V HA 0.539 4.660 4.120 0.002 0.000 0.286 372 V C -0.859 175.229 176.094 -0.011 0.000 1.015 372 V CA -0.713 61.583 62.300 -0.007 0.000 0.834 372 V CB 0.637 32.450 31.823 -0.016 0.000 1.009 372 V HN 1.046 nan 8.190 nan 0.000 0.428 373 K N 2.097 122.490 120.400 -0.012 0.000 6.766 373 K HA -0.104 4.217 4.320 0.002 0.000 0.584 373 K C -0.791 175.785 176.600 -0.040 0.000 2.569 373 K CA -0.101 56.173 56.287 -0.021 0.000 2.020 373 K CB -0.250 32.239 32.500 -0.018 0.000 2.476 373 K HN 0.717 nan 8.250 nan 0.000 0.221 374 D N 0.167 120.533 120.400 -0.057 0.000 2.368 374 D HA 0.600 5.241 4.640 0.002 0.000 0.240 374 D C 1.116 177.329 176.300 -0.145 0.000 1.169 374 D CA 1.583 55.521 54.000 -0.103 0.000 0.906 374 D CB 1.013 41.750 40.800 -0.104 0.000 1.187 374 D HN 0.705 nan 8.370 nan 0.000 0.435 375 G N -0.284 108.353 108.800 -0.273 0.000 2.491 375 G HA2 0.156 4.117 3.960 0.002 0.000 0.183 375 G HA3 0.156 4.117 3.960 0.002 0.000 0.183 375 G C -1.911 172.622 174.900 -0.611 0.000 1.221 375 G CA -0.782 44.080 45.100 -0.396 0.000 0.996 375 G HN 0.361 nan 8.290 nan 0.000 0.474 376 Y N 0.470 120.773 120.300 0.005 0.000 2.477 376 Y HA 0.700 5.251 4.550 0.002 0.000 0.347 376 Y C 0.586 176.488 175.900 0.004 0.000 0.981 376 Y CA -0.244 57.860 58.100 0.005 0.000 1.033 376 Y CB 2.349 40.812 38.460 0.006 0.000 1.245 376 Y HN 0.874 nan 8.280 nan 0.000 0.455 377 A N 2.424 125.336 122.820 0.154 0.000 2.401 377 A HA 0.687 5.008 4.320 0.002 0.000 0.259 377 A C -0.735 176.902 177.584 0.087 0.000 1.103 377 A CA -0.261 51.830 52.037 0.089 0.000 0.789 377 A CB 0.162 19.199 19.000 0.061 0.000 1.035 377 A HN 0.531 nan 8.150 nan 0.000 0.491 378 V N 2.134 122.082 119.914 0.057 0.000 3.007 378 V HA 0.509 4.630 4.120 0.002 0.000 0.311 378 V C 0.007 176.113 176.094 0.021 0.000 1.120 378 V CA -0.899 61.423 62.300 0.037 0.000 0.980 378 V CB 2.018 33.862 31.823 0.035 0.000 1.033 378 V HN 1.045 nan 8.190 nan 0.000 0.429 379 R N 1.846 122.352 120.500 0.010 0.000 2.390 379 R HA 0.609 4.950 4.340 0.002 0.000 0.291 379 R C 0.974 177.274 176.300 0.001 0.000 1.070 379 R CA 0.648 56.751 56.100 0.005 0.000 1.014 379 R CB 1.293 31.593 30.300 0.000 0.000 1.007 379 R HN 0.894 nan 8.270 nan 0.000 0.466 380 A N 4.128 126.949 122.820 0.002 0.000 1.929 380 A HA -0.058 4.264 4.320 0.002 0.000 0.216 380 A C 1.967 179.549 177.584 -0.004 0.000 1.176 380 A CA 1.541 53.578 52.037 -0.000 0.000 0.628 380 A CB -0.800 18.201 19.000 0.001 0.000 0.816 380 A HN 0.848 nan 8.150 nan 0.000 0.444 381 A N 0.469 123.286 122.820 -0.005 0.000 1.902 381 A HA -0.162 4.159 4.320 0.002 0.000 0.217 381 A C 1.661 179.237 177.584 -0.013 0.000 1.181 381 A CA 1.928 53.961 52.037 -0.007 0.000 0.623 381 A CB -0.612 18.384 19.000 -0.006 0.000 0.818 381 A HN 0.457 nan 8.150 nan 0.000 0.443 382 D N -0.976 119.413 120.400 -0.017 0.000 2.144 382 D HA 0.285 4.926 4.640 0.002 0.000 0.199 382 D C 1.507 177.790 176.300 -0.029 0.000 0.984 382 D CA 1.532 55.516 54.000 -0.028 0.000 0.834 382 D CB -0.296 40.482 40.800 -0.038 0.000 0.955 382 D HN 0.735 nan 8.370 nan 0.000 0.465 383 G N 0.244 109.030 108.800 -0.023 0.000 2.488 383 G HA2 -0.180 3.781 3.960 0.002 0.000 0.237 383 G HA3 -0.180 3.781 3.960 0.002 0.000 0.237 383 G C -2.471 172.413 174.900 -0.026 0.000 1.209 383 G CA -0.269 44.818 45.100 -0.021 0.000 0.929 383 G HN 0.222 nan 8.290 nan 0.000 0.578 384 P HA 0.682 nan 4.420 nan 0.000 0.285 384 P C 0.271 177.543 177.300 -0.046 0.000 1.280 384 P CA 0.806 63.887 63.100 -0.032 0.000 0.862 384 P CB 1.665 33.351 31.700 -0.024 0.000 1.153 385 G N -0.122 108.644 108.800 -0.057 0.000 2.361 385 G HA2 0.073 4.034 3.960 0.002 0.000 0.305 385 G HA3 0.073 4.034 3.960 0.002 0.000 0.305 385 G C -1.927 172.913 174.900 -0.100 0.000 1.367 385 G CA -0.711 44.345 45.100 -0.074 0.000 0.951 385 G HN 0.561 nan 8.290 nan 0.000 0.615 386 D N 0.441 120.773 120.400 -0.114 0.000 2.308 386 D HA 0.617 5.258 4.640 0.002 0.000 0.251 386 D C 0.487 176.653 176.300 -0.223 0.000 1.127 386 D CA 0.352 54.269 54.000 -0.139 0.000 0.876 386 D CB 0.747 41.481 40.800 -0.110 0.000 1.176 386 D HN 0.499 nan 8.370 nan 0.000 0.446 387 R N 1.907 122.257 120.500 -0.250 0.000 2.810 387 R HA 0.419 4.760 4.340 0.002 0.000 0.266 387 R C -0.633 175.501 176.300 -0.276 0.000 1.061 387 R CA -0.823 55.056 56.100 -0.369 0.000 0.943 387 R CB 1.124 31.276 30.300 -0.246 0.000 1.237 387 R HN 0.283 nan 8.270 nan 0.000 0.459 388 F N 0.808 120.718 119.950 -0.067 0.000 2.379 388 F HA 0.490 5.018 4.527 0.002 0.000 0.332 388 F C 0.536 176.295 175.800 -0.068 0.000 1.096 388 F CA -0.880 57.085 58.000 -0.059 0.000 1.105 388 F CB 1.112 40.091 39.000 -0.035 0.000 1.189 388 F HN 0.040 nan 8.300 nan 0.000 0.515 389 I N 4.106 124.766 120.570 0.149 0.000 2.371 389 I HA 0.266 4.437 4.170 0.002 0.000 0.282 389 I C -0.047 176.120 176.117 0.083 0.000 1.031 389 I CA -0.261 61.086 61.300 0.077 0.000 1.180 389 I CB 1.004 39.031 38.000 0.046 0.000 1.336 389 I HN 0.590 nan 8.210 nan 0.000 0.467 390 I N 5.018 125.637 120.570 0.081 0.000 3.468 390 I HA 0.775 4.946 4.170 0.002 0.000 0.276 390 I C 0.756 176.902 176.117 0.049 0.000 1.182 390 I CA 0.378 61.709 61.300 0.051 0.000 0.881 390 I CB 1.417 39.444 38.000 0.046 0.000 1.609 390 I HN 0.657 nan 8.210 nan 0.000 0.780 403 V N 3.141 123.070 119.914 0.025 0.000 2.349 403 V HA 0.465 4.586 4.120 0.002 0.000 0.284 403 V C 0.015 176.127 176.094 0.031 0.000 1.014 403 V CA -0.634 61.686 62.300 0.033 0.000 0.826 403 V CB 1.000 32.843 31.823 0.034 0.000 1.009 403 V HN 0.813 nan 8.190 nan 0.000 0.431 404 M N 6.358 125.981 119.600 0.039 0.000 2.197 404 M HA 0.420 4.901 4.480 0.002 0.000 0.305 404 M C -2.168 174.148 176.300 0.028 0.000 1.162 404 M CA -1.636 53.685 55.300 0.035 0.000 1.099 404 M CB 0.623 33.252 32.600 0.048 0.000 1.430 404 M HN 0.281 nan 8.290 nan 0.000 0.481 405 P HA 0.005 nan 4.420 nan 0.000 0.263 405 P C 0.614 177.910 177.300 -0.008 0.000 1.195 405 P CA 0.888 63.989 63.100 0.001 0.000 0.762 405 P CB 0.371 32.071 31.700 0.001 0.000 0.799 406 G N 2.093 110.865 108.800 -0.046 0.000 2.234 406 G HA2 -0.206 3.755 3.960 0.002 0.000 0.235 406 G HA3 -0.206 3.755 3.960 0.002 0.000 0.235 406 G C 0.152 174.961 174.900 -0.152 0.000 0.997 406 G CA -0.199 44.829 45.100 -0.121 0.000 0.623 406 G HN 0.583 nan 8.290 nan 0.000 0.514 407 Q N -0.737 119.048 119.800 -0.024 0.000 2.207 407 Q HA 0.818 5.159 4.340 0.002 0.000 0.237 407 Q C -0.438 175.566 176.000 0.006 0.000 0.998 407 Q CA -0.686 55.142 55.803 0.041 0.000 0.951 407 Q CB 2.623 31.436 28.738 0.126 0.000 1.213 407 Q HN 0.308 nan 8.270 nan 0.000 0.499 408 V N 0.365 120.298 119.914 0.032 0.000 3.242 408 V HA 0.453 4.574 4.120 0.002 0.000 0.298 408 V C -1.657 174.484 176.094 0.077 0.000 1.352 408 V CA -0.780 61.535 62.300 0.025 0.000 1.052 408 V CB 2.431 34.218 31.823 -0.059 0.000 1.101 408 V HN 0.734 nan 8.190 nan 0.000 0.446 409 M N 2.612 122.295 119.600 0.138 0.000 2.393 409 M HA 0.608 5.090 4.480 0.002 0.000 0.299 409 M C -0.782 175.691 176.300 0.289 0.000 1.103 409 M CA -0.327 55.072 55.300 0.165 0.000 0.910 409 M CB 1.881 34.538 32.600 0.095 0.000 1.659 409 M HN 0.628 nan 8.290 nan 0.000 0.445 410 R N 3.007 123.664 120.500 0.262 0.000 2.340 410 R HA 0.725 5.066 4.340 0.002 0.000 0.300 410 R C -1.742 174.554 176.300 -0.006 0.000 1.069 410 R CA -0.280 55.909 56.100 0.148 0.000 0.984 410 R CB 0.792 31.184 30.300 0.153 0.000 1.003 410 R HN 0.701 nan 8.270 nan 0.000 0.459 411 V N 3.449 123.290 119.914 -0.120 0.000 3.012 411 V HA 0.439 4.560 4.120 0.002 0.000 0.307 411 V C -1.053 174.979 176.094 -0.104 0.000 1.166 411 V CA -0.431 61.821 62.300 -0.080 0.000 0.974 411 V CB 2.960 34.760 31.823 -0.038 0.000 1.040 411 V HN 0.972 nan 8.190 nan 0.000 0.428 412 T N 2.741 117.258 114.554 -0.061 0.000 2.940 412 T HA 0.361 4.712 4.350 0.002 0.000 0.288 412 T C 1.193 175.880 174.700 -0.022 0.000 1.033 412 T CA 0.348 62.418 62.100 -0.050 0.000 1.033 412 T CB 1.520 70.366 68.868 -0.036 0.000 1.079 412 T HN 0.875 nan 8.240 nan 0.000 0.496 413 T N 2.107 116.649 114.554 -0.020 0.000 2.418 413 T HA -0.293 4.058 4.350 0.002 0.000 0.207 413 T C 1.555 176.268 174.700 0.022 0.000 1.485 413 T CA 2.498 64.597 62.100 -0.002 0.000 1.014 413 T CB -0.855 68.014 68.868 0.003 0.000 0.785 413 T HN 0.936 nan 8.240 nan 0.000 0.470 414 G N 0.164 108.991 108.800 0.045 0.000 3.969 414 G HA2 0.589 4.550 3.960 0.002 0.000 0.291 414 G HA3 0.589 4.550 3.960 0.002 0.000 0.291 414 G C 0.001 174.996 174.900 0.159 0.000 1.016 414 G CA 0.404 45.562 45.100 0.095 0.000 0.819 414 G HN 0.833 nan 8.290 nan 0.000 0.493 415 A N 1.402 124.271 122.820 0.081 0.000 2.386 415 A HA 0.674 4.995 4.320 0.002 0.000 0.248 415 A C -1.861 175.736 177.584 0.021 0.000 1.082 415 A CA -0.978 51.076 52.037 0.028 0.000 0.789 415 A CB 0.408 19.396 19.000 -0.019 0.000 1.025 415 A HN 0.190 nan 8.150 nan 0.000 0.490 416 P HA 0.234 nan 4.420 nan 0.000 0.270 416 P C -0.834 176.426 177.300 -0.067 0.000 1.223 416 P CA -0.041 62.922 63.100 -0.229 0.000 0.785 416 P CB 0.417 31.773 31.700 -0.572 0.000 0.923 417 I N 3.604 124.172 120.570 -0.003 0.000 2.353 417 I HA 0.301 4.472 4.170 0.002 0.000 0.293 417 I C -1.255 174.860 176.117 -0.003 0.000 0.992 417 I CA -2.257 59.050 61.300 0.012 0.000 1.268 417 I CB 0.117 38.141 38.000 0.040 0.000 1.387 417 I HN 0.338 nan 8.210 nan 0.000 0.478 418 P HA 0.158 nan 4.420 nan 0.000 0.282 418 P C -0.849 176.455 177.300 0.007 0.000 1.286 418 P CA -0.447 62.652 63.100 -0.002 0.000 0.777 418 P CB 0.386 32.091 31.700 0.008 0.000 1.184 419 C N -0.881 118.423 119.300 0.007 0.000 2.514 419 C HA 0.522 4.983 4.460 0.002 0.000 0.392 419 C C 1.474 176.473 174.990 0.014 0.000 1.294 419 C CA 1.126 60.151 59.018 0.010 0.000 1.957 419 C CB -0.575 27.169 27.740 0.007 0.000 2.541 419 C HN 0.962 nan 8.230 nan 0.000 0.569 420 G N 2.215 111.024 108.800 0.014 0.000 2.136 420 G HA2 0.122 4.083 3.960 0.002 0.000 0.242 420 G HA3 0.122 4.083 3.960 0.002 0.000 0.242 420 G C -0.071 174.839 174.900 0.017 0.000 0.989 420 G CA 0.243 45.352 45.100 0.015 0.000 0.682 420 G HN 1.339 nan 8.290 nan 0.000 0.522 421 A N 0.239 123.070 122.820 0.018 0.000 2.350 421 A HA 0.873 5.194 4.320 0.002 0.000 0.318 421 A C -0.065 177.530 177.584 0.019 0.000 1.132 421 A CA 0.235 52.285 52.037 0.021 0.000 0.811 421 A CB 1.227 20.243 19.000 0.027 0.000 1.313 421 A HN 1.120 nan 8.150 nan 0.000 0.454 422 D N -0.798 119.613 120.400 0.018 0.000 3.496 422 D HA 0.446 5.087 4.640 0.002 0.000 0.225 422 D C -0.675 175.631 176.300 0.011 0.000 1.490 422 D CA 0.546 54.554 54.000 0.013 0.000 1.147 422 D CB -0.663 40.143 40.800 0.010 0.000 1.335 422 D HN 1.308 nan 8.370 nan 0.000 0.720 423 A N -0.597 122.231 122.820 0.014 0.000 2.511 423 A HA 0.716 5.037 4.320 0.002 0.000 0.293 423 A C -0.310 177.283 177.584 0.015 0.000 1.098 423 A CA -0.133 51.911 52.037 0.013 0.000 0.643 423 A CB 1.106 20.115 19.000 0.016 0.000 1.302 423 A HN 0.433 nan 8.150 nan 0.000 0.446 424 V N 0.209 120.131 119.914 0.014 0.000 2.388 424 V HA 0.285 4.406 4.120 0.002 0.000 0.217 424 V C 0.872 176.986 176.094 0.034 0.000 1.085 424 V CA 1.522 63.831 62.300 0.015 0.000 1.092 424 V CB -0.252 31.577 31.823 0.008 0.000 0.695 424 V HN 2.003 nan 8.190 nan 0.000 0.482 425 V N 2.540 122.478 119.914 0.040 0.000 6.029 425 V HA -0.194 3.927 4.120 0.002 0.000 0.242 425 V C 0.231 176.374 176.094 0.081 0.000 0.637 425 V CA 1.292 63.634 62.300 0.070 0.000 0.603 425 V CB -2.596 29.284 31.823 0.095 0.000 0.423 425 V HN 0.983 nan 8.190 nan 0.000 0.520 426 Q N 0.561 120.387 119.800 0.043 0.000 2.312 426 Q HA 0.646 4.987 4.340 0.002 0.000 0.236 426 Q C 1.166 177.187 176.000 0.036 0.000 0.965 426 Q CA -0.335 55.477 55.803 0.014 0.000 0.894 426 Q CB 1.635 30.372 28.738 -0.002 0.000 1.225 426 Q HN 0.182 nan 8.270 nan 0.000 0.478 427 V N 1.112 121.024 119.914 -0.003 0.000 2.317 427 V HA -0.341 3.780 4.120 0.002 0.000 0.251 427 V C 1.825 177.951 176.094 0.054 0.000 1.065 427 V CA 2.448 64.767 62.300 0.032 0.000 1.049 427 V CB -0.964 30.849 31.823 -0.017 0.000 0.651 427 V HN 0.795 nan 8.190 nan 0.000 0.450 428 E N 0.125 120.342 120.200 0.029 0.000 2.118 428 E HA -0.196 4.155 4.350 0.002 0.000 0.195 428 E C 1.735 178.354 176.600 0.032 0.000 0.992 428 E CA 1.435 57.851 56.400 0.026 0.000 0.804 428 E CB -0.274 29.435 29.700 0.015 0.000 0.741 428 E HN 0.586 nan 8.360 nan 0.000 0.458 429 D N -0.062 120.361 120.400 0.038 0.000 2.319 429 D HA 0.047 4.688 4.640 0.002 0.000 0.230 429 D C -0.310 176.018 176.300 0.047 0.000 1.094 429 D CA 0.397 54.418 54.000 0.036 0.000 0.856 429 D CB 0.370 41.188 40.800 0.030 0.000 0.915 429 D HN 0.045 nan 8.370 nan 0.000 0.517 430 T N 0.398 114.996 114.554 0.072 0.000 2.888 430 T HA 0.385 4.736 4.350 0.002 0.000 0.284 430 T C -0.139 174.595 174.700 0.056 0.000 1.017 430 T CA -0.580 61.569 62.100 0.081 0.000 1.022 430 T CB 2.210 71.198 68.868 0.200 0.000 1.013 430 T HN -0.107 nan 8.240 nan 0.000 0.465 431 E N 1.638 121.852 120.200 0.022 0.000 2.460 431 E HA 0.459 4.810 4.350 0.002 0.000 0.249 431 E C -0.162 176.433 176.600 -0.009 0.000 0.962 431 E CA -0.473 55.935 56.400 0.013 0.000 0.787 431 E CB 1.133 30.836 29.700 0.005 0.000 1.341 431 E HN 0.616 nan 8.360 nan 0.000 0.407 432 L N 1.381 122.604 121.223 0.001 0.000 2.483 432 L HA 0.497 4.838 4.340 0.002 0.000 0.275 432 L C 1.285 178.146 176.870 -0.016 0.000 1.220 432 L CA 1.039 55.866 54.840 -0.022 0.000 0.833 432 L CB -0.696 41.368 42.059 0.008 0.000 1.102 432 L HN 0.714 nan 8.230 nan 0.000 0.490 433 I N 1.012 121.568 120.570 -0.024 0.000 3.565 433 I HA 0.742 4.913 4.170 0.002 0.000 0.287 433 I C 1.398 177.515 176.117 0.001 0.000 1.193 433 I CA 1.102 62.394 61.300 -0.013 0.000 1.402 433 I CB -0.897 37.090 38.000 -0.022 0.000 1.284 433 I HN 1.341 nan 8.210 nan 0.000 0.454 434 R N 0.628 121.132 120.500 0.007 0.000 2.873 434 R HA 0.923 5.264 4.340 0.002 0.000 0.264 434 R C -0.356 175.957 176.300 0.021 0.000 1.026 434 R CA 0.181 56.293 56.100 0.019 0.000 1.002 434 R CB -0.037 30.285 30.300 0.036 0.000 1.174 434 R HN 1.906 nan 8.270 nan 0.000 0.488 435 E N -0.041 120.171 120.200 0.021 0.000 2.307 435 E HA 0.625 4.977 4.350 0.002 0.000 0.280 435 E C 0.177 176.787 176.600 0.016 0.000 0.900 435 E CA -0.092 56.321 56.400 0.021 0.000 0.790 435 E CB 0.844 30.557 29.700 0.021 0.000 1.261 435 E HN 1.798 nan 8.360 nan 0.000 0.405 442 E N -0.284 119.936 120.200 0.034 0.000 2.241 442 E HA 0.595 4.946 4.350 0.002 0.000 0.263 442 E C 1.270 177.891 176.600 0.034 0.000 0.882 442 E CA 0.118 56.541 56.400 0.039 0.000 0.769 442 E CB 1.576 31.313 29.700 0.061 0.000 1.185 442 E HN 0.939 nan 8.360 nan 0.000 0.415 443 L N 1.795 123.036 121.223 0.031 0.000 1.973 443 L HA 0.131 4.473 4.340 0.002 0.000 0.208 443 L C 1.137 178.060 176.870 0.089 0.000 1.073 443 L CA 2.390 57.254 54.840 0.039 0.000 0.746 443 L CB -1.420 40.660 42.059 0.036 0.000 0.891 443 L HN 0.687 nan 8.230 nan 0.000 0.433 444 E N -2.723 117.520 120.200 0.073 0.000 2.445 444 E HA 0.894 5.245 4.350 0.002 0.000 0.273 444 E C -0.529 176.047 176.600 -0.039 0.000 0.961 444 E CA 0.250 56.688 56.400 0.064 0.000 0.807 444 E CB 1.064 30.825 29.700 0.100 0.000 1.362 444 E HN 2.119 nan 8.360 nan 0.000 0.453 445 V N -2.463 117.382 119.914 -0.115 0.000 3.080 445 V HA 1.035 5.157 4.120 0.002 0.000 0.311 445 V C -0.122 175.874 176.094 -0.163 0.000 1.389 445 V CA -0.289 61.899 62.300 -0.187 0.000 1.049 445 V CB 1.511 33.077 31.823 -0.428 0.000 1.078 445 V HN 1.656 nan 8.190 nan 0.000 0.468 446 R N -0.288 120.121 120.500 -0.151 0.000 2.549 446 R HA 0.923 5.264 4.340 0.002 0.000 0.291 446 R C -0.644 175.608 176.300 -0.080 0.000 1.164 446 R CA 0.400 56.436 56.100 -0.107 0.000 0.973 446 R CB 0.199 30.456 30.300 -0.071 0.000 1.210 446 R HN 2.613 nan 8.270 nan 0.000 0.422 447 I N 1.426 121.950 120.570 -0.077 0.000 2.764 447 I HA 0.689 4.860 4.170 0.002 0.000 0.294 447 I C 1.196 177.298 176.117 -0.026 0.000 1.045 447 I CA -0.476 60.802 61.300 -0.037 0.000 1.340 447 I CB 0.842 38.823 38.000 -0.032 0.000 1.436 447 I HN 0.795 nan 8.210 nan 0.000 0.567 448 L N 2.758 123.976 121.223 -0.009 0.000 2.609 448 L HA 0.236 4.577 4.340 0.002 0.000 0.230 448 L C 0.443 177.309 176.870 -0.007 0.000 1.064 448 L CA 0.660 55.496 54.840 -0.007 0.000 0.873 448 L CB 0.402 42.461 42.059 0.001 0.000 1.139 448 L HN 0.671 nan 8.230 nan 0.000 0.490 449 V N -1.812 118.100 119.914 -0.004 0.000 3.426 449 V HA 0.257 4.378 4.120 0.002 0.000 0.305 449 V C -0.933 175.158 176.094 -0.005 0.000 1.350 449 V CA -0.827 61.471 62.300 -0.004 0.000 1.013 449 V CB 1.563 33.386 31.823 -0.000 0.000 1.191 449 V HN -0.003 nan 8.190 nan 0.000 0.479 450 Q N 1.109 120.907 119.800 -0.004 0.000 2.368 450 Q HA 0.669 5.010 4.340 0.002 0.000 0.256 450 Q C -0.190 175.809 176.000 -0.002 0.000 0.980 450 Q CA -0.300 55.501 55.803 -0.005 0.000 0.887 450 Q CB 1.507 30.242 28.738 -0.005 0.000 1.221 450 Q HN 0.852 nan 8.270 nan 0.000 0.458 451 A N 3.290 126.109 122.820 -0.002 0.000 2.507 451 A HA 0.127 4.448 4.320 0.002 0.000 0.235 451 A C -0.083 177.502 177.584 0.001 0.000 1.070 451 A CA 0.150 52.188 52.037 0.001 0.000 0.768 451 A CB 0.299 19.300 19.000 0.002 0.000 1.011 451 A HN 0.776 nan 8.150 nan 0.000 0.502 452 R N 2.374 122.875 120.500 0.002 0.000 2.388 452 R HA 0.378 4.719 4.340 0.002 0.000 0.314 452 R C -2.846 173.454 176.300 -0.000 0.000 0.959 452 R CA -1.963 54.137 56.100 0.000 0.000 0.851 452 R CB 1.065 31.364 30.300 -0.000 0.000 1.168 452 R HN 0.405 nan 8.270 nan 0.000 0.472 453 P HA -0.047 nan 4.420 nan 0.000 0.238 453 P C 0.273 177.572 177.300 -0.002 0.000 1.090 453 P CA 1.550 64.651 63.100 0.001 0.000 0.944 453 P CB 0.304 32.005 31.700 0.001 0.000 0.881 454 G N 1.778 110.576 108.800 -0.003 0.000 2.179 454 G HA2 -0.236 3.725 3.960 0.002 0.000 0.220 454 G HA3 -0.236 3.725 3.960 0.002 0.000 0.220 454 G C 0.219 175.107 174.900 -0.020 0.000 0.990 454 G CA -0.394 44.700 45.100 -0.011 0.000 0.646 454 G HN 0.567 nan 8.290 nan 0.000 0.517 455 Q N 0.239 120.031 119.800 -0.013 0.000 2.474 455 Q HA 0.385 4.726 4.340 0.002 0.000 0.256 455 Q C 0.792 176.781 176.000 -0.019 0.000 1.048 455 Q CA 0.530 56.325 55.803 -0.015 0.000 0.922 455 Q CB 0.130 28.865 28.738 -0.005 0.000 1.288 455 Q HN 0.247 nan 8.270 nan 0.000 0.484 456 D N 0.723 121.109 120.400 -0.024 0.000 2.793 456 D HA -0.230 4.411 4.640 0.002 0.000 0.228 456 D C -1.069 175.211 176.300 -0.033 0.000 1.168 456 D CA 1.084 55.068 54.000 -0.027 0.000 0.650 456 D CB -0.828 39.965 40.800 -0.013 0.000 1.052 456 D HN 0.345 nan 8.370 nan 0.000 0.420 457 I N 0.190 120.729 120.570 -0.051 0.000 2.436 457 I HA 0.232 4.403 4.170 0.002 0.000 0.289 457 I C 0.391 176.439 176.117 -0.114 0.000 1.010 457 I CA -0.833 60.438 61.300 -0.048 0.000 1.098 457 I CB 1.465 39.452 38.000 -0.021 0.000 1.266 457 I HN -0.295 nan 8.210 nan 0.000 0.434 458 R N 7.659 128.088 120.500 -0.117 0.000 2.205 458 R HA 0.323 4.664 4.340 0.002 0.000 0.342 458 R C -2.357 173.868 176.300 -0.125 0.000 1.058 458 R CA -1.589 54.376 56.100 -0.224 0.000 0.904 458 R CB 0.613 30.826 30.300 -0.146 0.000 1.089 458 R HN 0.285 nan 8.270 nan 0.000 0.471 459 P HA -0.018 nan 4.420 nan 0.000 0.271 459 P C 0.229 177.535 177.300 0.010 0.000 1.233 459 P CA -0.105 62.980 63.100 -0.025 0.000 0.789 459 P CB 0.724 32.421 31.700 -0.005 0.000 0.951 460 I N 0.327 120.900 120.570 0.006 0.000 2.752 460 I HA -0.006 4.165 4.170 0.002 0.000 0.289 460 I C 1.705 177.825 176.117 0.006 0.000 1.197 460 I CA 1.348 62.638 61.300 -0.016 0.000 1.432 460 I CB -0.869 37.131 38.000 0.000 0.000 1.359 460 I HN 0.741 nan 8.210 nan 0.000 0.571 461 G N 4.433 113.222 108.800 -0.019 0.000 2.168 461 G HA2 -0.335 3.626 3.960 0.002 0.000 0.257 461 G HA3 -0.335 3.626 3.960 0.002 0.000 0.257 461 G C 1.099 176.010 174.900 0.019 0.000 0.997 461 G CA 0.650 45.743 45.100 -0.010 0.000 0.708 461 G HN 0.933 nan 8.290 nan 0.000 0.520 462 H N 0.151 119.189 119.070 -0.053 0.000 2.353 462 H HA -0.080 4.477 4.556 0.002 0.000 0.300 462 H C 2.112 177.418 175.328 -0.037 0.000 1.090 462 H CA 2.162 58.187 56.048 -0.039 0.000 1.327 462 H CB 0.292 30.030 29.762 -0.039 0.000 1.383 462 H HN 0.550 nan 8.280 nan 0.000 0.508 463 D N -0.116 120.248 120.400 -0.061 0.000 2.162 463 D HA 0.189 4.830 4.640 0.002 0.000 0.205 463 D C 0.172 176.416 176.300 -0.093 0.000 0.964 463 D CA 0.965 54.902 54.000 -0.106 0.000 0.847 463 D CB 0.864 41.640 40.800 -0.040 0.000 0.988 463 D HN 0.241 nan 8.370 nan 0.000 0.480 464 I N 0.133 120.664 120.570 -0.064 0.000 2.644 464 I HA 0.275 4.446 4.170 0.002 0.000 0.291 464 I C -0.980 175.116 176.117 -0.035 0.000 1.180 464 I CA -0.966 60.306 61.300 -0.047 0.000 1.040 464 I CB 2.415 40.392 38.000 -0.039 0.000 1.255 464 I HN -0.285 nan 8.210 nan 0.000 0.422 465 K N 4.864 125.250 120.400 -0.024 0.000 2.208 465 K HA 0.599 4.920 4.320 0.002 0.000 0.247 465 K C -0.496 176.100 176.600 -0.006 0.000 0.953 465 K CA -1.133 55.145 56.287 -0.016 0.000 0.837 465 K CB 1.430 33.922 32.500 -0.014 0.000 1.131 465 K HN 0.362 nan 8.250 nan 0.000 0.431 466 R N 0.784 121.279 120.500 -0.008 0.000 2.481 466 R HA -0.090 4.251 4.340 0.002 0.000 0.291 466 R C 0.841 177.136 176.300 -0.009 0.000 0.934 466 R CA 1.590 57.685 56.100 -0.008 0.000 1.116 466 R CB -0.367 29.925 30.300 -0.014 0.000 0.895 466 R HN 1.094 nan 8.270 nan 0.000 0.410 467 G N 2.235 111.034 108.800 -0.002 0.000 2.168 467 G HA2 -0.322 3.639 3.960 0.002 0.000 0.257 467 G HA3 -0.322 3.639 3.960 0.002 0.000 0.257 467 G C 0.153 175.078 174.900 0.043 0.000 0.997 467 G CA 0.681 45.762 45.100 -0.031 0.000 0.708 467 G HN 0.680 nan 8.290 nan 0.000 0.520 468 E N -0.517 119.741 120.200 0.095 0.000 2.313 468 E HA 0.408 4.759 4.350 0.002 0.000 0.272 468 E C 0.368 177.099 176.600 0.218 0.000 1.038 468 E CA -0.620 55.857 56.400 0.128 0.000 0.863 468 E CB 0.992 30.724 29.700 0.053 0.000 1.060 468 E HN 0.315 nan 8.360 nan 0.000 0.402 469 C N 5.909 125.333 119.300 0.206 0.000 2.442 469 C HA 0.206 4.667 4.460 0.002 0.000 0.362 469 C C 1.614 176.600 174.990 -0.007 0.000 1.242 469 C CA -0.311 58.741 59.018 0.056 0.000 1.741 469 C CB -1.317 26.434 27.740 0.017 0.000 2.378 469 C HN 0.636 nan 8.230 nan 0.000 0.549 470 V N 4.970 124.862 119.914 -0.036 0.000 2.825 470 V HA 0.327 4.448 4.120 0.002 0.000 0.246 470 V C 0.404 176.469 176.094 -0.048 0.000 1.068 470 V CA 0.878 63.158 62.300 -0.035 0.000 1.088 470 V CB -0.557 31.247 31.823 -0.032 0.000 0.733 470 V HN 0.707 nan 8.190 nan 0.000 0.468 471 L N 1.298 122.475 121.223 -0.076 0.000 2.409 471 L HA 0.854 5.195 4.340 0.002 0.000 0.272 471 L C -0.100 176.714 176.870 -0.094 0.000 0.980 471 L CA -0.453 54.347 54.840 -0.067 0.000 0.826 471 L CB 1.753 43.780 42.059 -0.054 0.000 1.268 471 L HN 0.213 nan 8.230 nan 0.000 0.407 472 A N 2.962 125.744 122.820 -0.062 0.000 2.302 472 A HA 0.381 4.702 4.320 0.002 0.000 0.285 472 A C -0.114 177.441 177.584 -0.048 0.000 1.105 472 A CA -0.489 51.509 52.037 -0.065 0.000 0.816 472 A CB 0.737 19.717 19.000 -0.033 0.000 1.067 472 A HN 0.724 nan 8.150 nan 0.000 0.489 473 K N 0.318 120.686 120.400 -0.053 0.000 2.530 473 K HA 0.201 4.522 4.320 0.002 0.000 0.280 473 K C 1.033 177.632 176.600 -0.002 0.000 1.004 473 K CA 1.476 57.746 56.287 -0.028 0.000 1.071 473 K CB -0.169 32.318 32.500 -0.022 0.000 0.876 473 K HN 1.704 nan 8.250 nan 0.000 0.487 474 G N 2.624 111.433 108.800 0.014 0.000 2.159 474 G HA2 -0.197 3.764 3.960 0.002 0.000 0.227 474 G HA3 -0.197 3.764 3.960 0.002 0.000 0.227 474 G C -0.042 174.892 174.900 0.056 0.000 0.986 474 G CA 0.125 45.245 45.100 0.033 0.000 0.651 474 G HN 0.634 nan 8.290 nan 0.000 0.523 475 T N 1.120 115.708 114.554 0.055 0.000 2.780 475 T HA 0.367 4.718 4.350 0.002 0.000 0.294 475 T C 0.077 174.861 174.700 0.140 0.000 0.949 475 T CA -0.144 62.002 62.100 0.077 0.000 1.074 475 T CB 0.809 69.698 68.868 0.035 0.000 0.910 475 T HN 0.347 nan 8.240 nan 0.000 0.501 476 H N 4.981 124.075 119.070 0.040 0.000 2.934 476 H HA 0.254 4.811 4.556 0.002 0.000 0.273 476 H C -0.046 175.310 175.328 0.046 0.000 1.121 476 H CA -0.736 55.348 56.048 0.059 0.000 1.451 476 H CB 0.257 30.062 29.762 0.072 0.000 1.469 476 H HN 0.490 nan 8.280 nan 0.000 0.476 477 M N 4.376 123.969 119.600 -0.012 0.000 2.185 477 M HA 0.189 4.670 4.480 0.002 0.000 0.357 477 M C 0.882 177.087 176.300 -0.159 0.000 1.260 477 M CA -0.069 55.190 55.300 -0.069 0.000 1.124 477 M CB 1.367 33.961 32.600 -0.010 0.000 1.600 477 M HN 0.654 nan 8.290 nan 0.000 0.467 478 G N 2.316 111.045 108.800 -0.118 0.000 2.887 478 G HA2 0.525 4.486 3.960 0.002 0.000 0.277 478 G HA3 0.525 4.486 3.960 0.002 0.000 0.277 478 G C -2.406 172.463 174.900 -0.051 0.000 1.346 478 G CA -1.176 43.862 45.100 -0.102 0.000 1.058 478 G HN 0.375 nan 8.290 nan 0.000 0.535 479 P HA -0.072 nan 4.420 nan 0.000 0.215 479 P C 2.156 179.452 177.300 -0.006 0.000 1.153 479 P CA 1.635 64.724 63.100 -0.019 0.000 0.853 479 P CB 0.144 31.832 31.700 -0.020 0.000 0.788 480 S N -0.541 115.151 115.700 -0.013 0.000 2.383 480 S HA -0.183 4.288 4.470 0.002 0.000 0.229 480 S C 1.750 176.348 174.600 -0.002 0.000 1.030 480 S CA 1.410 59.606 58.200 -0.007 0.000 1.002 480 S CB -0.820 62.372 63.200 -0.013 0.000 0.829 480 S HN 0.231 nan 8.310 nan 0.000 0.467 481 E N 1.089 121.285 120.200 -0.006 0.000 2.106 481 E HA -0.042 4.309 4.350 0.002 0.000 0.192 481 E C 1.897 178.514 176.600 0.028 0.000 0.984 481 E CA 0.649 57.050 56.400 0.001 0.000 0.806 481 E CB -0.244 29.452 29.700 -0.006 0.000 0.750 481 E HN 0.372 nan 8.360 nan 0.000 0.458 482 I N 0.247 120.847 120.570 0.049 0.000 2.286 482 I HA -0.107 4.064 4.170 0.002 0.000 0.248 482 I C 2.279 178.473 176.117 0.128 0.000 1.115 482 I CA 1.530 62.907 61.300 0.127 0.000 1.392 482 I CB -1.743 36.322 38.000 0.107 0.000 1.065 482 I HN 0.141 nan 8.210 nan 0.000 0.418 483 G N 0.780 109.619 108.800 0.065 0.000 2.422 483 G HA2 -0.180 3.781 3.960 0.002 0.000 0.218 483 G HA3 -0.180 3.781 3.960 0.002 0.000 0.218 483 G C 1.842 176.743 174.900 0.002 0.000 1.146 483 G CA 0.232 45.355 45.100 0.039 0.000 0.769 483 G HN 0.302 nan 8.290 nan 0.000 0.547 484 L N -0.134 121.086 121.223 -0.005 0.000 2.044 484 L HA 0.092 4.433 4.340 0.002 0.000 0.205 484 L C 2.935 179.771 176.870 -0.056 0.000 1.075 484 L CA 0.736 55.560 54.840 -0.028 0.000 0.747 484 L CB -0.260 41.785 42.059 -0.023 0.000 0.903 484 L HN 0.217 nan 8.230 nan 0.000 0.435 485 L N -0.251 120.938 121.223 -0.056 0.000 2.013 485 L HA -0.271 4.070 4.340 0.002 0.000 0.212 485 L C 2.817 179.529 176.870 -0.262 0.000 1.073 485 L CA 1.546 56.312 54.840 -0.122 0.000 0.753 485 L CB -0.804 41.216 42.059 -0.065 0.000 0.890 485 L HN 0.310 nan 8.230 nan 0.000 0.432 486 A N -0.872 121.768 122.820 -0.300 0.000 1.933 486 A HA -0.195 4.126 4.320 0.002 0.000 0.218 486 A C 2.351 179.826 177.584 -0.181 0.000 1.175 486 A CA 2.259 54.077 52.037 -0.366 0.000 0.628 486 A CB -0.863 18.037 19.000 -0.167 0.000 0.814 486 A HN 0.396 nan 8.150 nan 0.000 0.444 487 T N -0.028 114.461 114.554 -0.107 0.000 2.684 487 T HA -0.137 4.214 4.350 0.002 0.000 0.267 487 T C 1.871 176.526 174.700 -0.075 0.000 1.036 487 T CA 2.133 64.190 62.100 -0.071 0.000 1.148 487 T CB -0.568 68.270 68.868 -0.050 0.000 0.863 487 T HN 0.645 nan 8.240 nan 0.000 0.436 488 V N -0.927 118.937 119.914 -0.083 0.000 3.461 488 V HA 0.463 4.584 4.120 0.002 0.000 0.267 488 V C 1.493 177.541 176.094 -0.078 0.000 1.186 488 V CA 0.464 62.725 62.300 -0.065 0.000 1.154 488 V CB -1.123 30.671 31.823 -0.048 0.000 0.802 488 V HN 0.588 nan 8.190 nan 0.000 0.474 489 G N 0.175 108.899 108.800 -0.127 0.000 2.212 489 G HA2 -0.169 3.792 3.960 0.002 0.000 0.255 489 G HA3 -0.169 3.792 3.960 0.002 0.000 0.255 489 G C -0.149 174.670 174.900 -0.135 0.000 1.062 489 G CA 0.038 45.056 45.100 -0.137 0.000 0.815 489 G HN 0.977 nan 8.290 nan 0.000 0.497 490 V N 1.377 121.186 119.914 -0.174 0.000 2.293 490 V HA 0.495 4.616 4.120 0.002 0.000 0.275 490 V C 1.399 177.390 176.094 -0.172 0.000 1.021 490 V CA 0.433 62.661 62.300 -0.119 0.000 0.815 490 V CB 0.895 32.676 31.823 -0.070 0.000 1.025 490 V HN 0.694 nan 8.190 nan 0.000 0.448 491 T N 0.172 114.665 114.554 -0.101 0.000 3.037 491 T HA 0.214 4.565 4.350 0.002 0.000 0.252 491 T C 0.499 175.310 174.700 0.185 0.000 1.073 491 T CA 0.070 62.194 62.100 0.040 0.000 1.091 491 T CB 0.408 69.336 68.868 0.100 0.000 0.935 491 T HN 0.450 nan 8.240 nan 0.000 0.488 492 E N 1.165 121.415 120.200 0.083 0.000 2.183 492 E HA 0.697 5.048 4.350 0.002 0.000 0.271 492 E C -1.133 175.496 176.600 0.048 0.000 0.919 492 E CA -0.677 55.765 56.400 0.070 0.000 0.781 492 E CB 2.485 32.212 29.700 0.046 0.000 1.140 492 E HN 0.139 nan 8.360 nan 0.000 0.402 493 V N 1.431 121.370 119.914 0.042 0.000 2.971 493 V HA 0.227 4.348 4.120 0.002 0.000 0.309 493 V C -0.388 175.711 176.094 0.009 0.000 1.130 493 V CA -0.945 61.368 62.300 0.023 0.000 0.964 493 V CB 2.452 34.293 31.823 0.031 0.000 1.029 493 V HN 0.603 nan 8.190 nan 0.000 0.427 494 E N 2.488 122.690 120.200 0.003 0.000 2.115 494 E HA 0.618 4.969 4.350 0.002 0.000 0.282 494 E C -0.962 175.636 176.600 -0.003 0.000 0.987 494 E CA -0.345 56.056 56.400 0.000 0.000 0.797 494 E CB 1.510 31.212 29.700 0.004 0.000 1.086 494 E HN 0.644 nan 8.360 nan 0.000 0.397 495 V N 1.287 121.195 119.914 -0.009 0.000 3.074 495 V HA 0.521 4.642 4.120 0.002 0.000 0.314 495 V C -0.268 175.826 176.094 -0.000 0.000 1.117 495 V CA -1.345 60.950 62.300 -0.009 0.000 1.014 495 V CB 1.701 33.499 31.823 -0.042 0.000 1.057 495 V HN 0.592 nan 8.190 nan 0.000 0.438 496 N N 0.961 119.675 118.700 0.023 0.000 2.453 496 N HA 0.270 5.011 4.740 0.002 0.000 0.253 496 N C -0.260 175.282 175.510 0.053 0.000 1.252 496 N CA -0.168 52.911 53.050 0.048 0.000 0.917 496 N CB 0.301 38.835 38.487 0.078 0.000 1.117 496 N HN 0.689 nan 8.380 nan 0.000 0.442 497 K N 0.755 121.199 120.400 0.074 0.000 2.219 497 K HA 0.185 4.506 4.320 0.002 0.000 0.258 497 K C -0.487 176.270 176.600 0.260 0.000 1.008 497 K CA -0.088 56.261 56.287 0.103 0.000 0.928 497 K CB 0.438 32.990 32.500 0.086 0.000 0.983 497 K HN 0.276 nan 8.250 nan 0.000 0.484 498 F N 2.792 122.788 119.950 0.076 0.000 2.384 498 F HA 0.240 4.768 4.527 0.002 0.000 0.338 498 F C -1.721 174.102 175.800 0.039 0.000 1.103 498 F CA -3.020 55.046 58.000 0.111 0.000 1.157 498 F CB 0.641 39.763 39.000 0.203 0.000 1.167 498 F HN 0.322 nan 8.300 nan 0.000 0.529 499 P HA 0.131 nan 4.420 nan 0.000 0.287 499 P C -0.594 176.707 177.300 0.001 0.000 1.294 499 P CA -0.174 62.902 63.100 -0.041 0.000 0.776 499 P CB 1.447 33.021 31.700 -0.210 0.000 0.889 500 V N 5.027 124.971 119.914 0.050 0.000 2.555 500 V HA 0.265 4.386 4.120 0.002 0.000 0.286 500 V C -0.585 175.526 176.094 0.029 0.000 1.044 500 V CA -0.009 62.325 62.300 0.056 0.000 1.026 500 V CB 0.856 32.719 31.823 0.068 0.000 0.981 500 V HN 0.252 nan 8.190 nan 0.000 0.480 501 V N 6.319 126.254 119.914 0.034 0.000 2.487 501 V HA 0.853 4.974 4.120 0.002 0.000 0.298 501 V C 0.372 176.489 176.094 0.039 0.000 1.028 501 V CA -0.027 62.291 62.300 0.030 0.000 0.860 501 V CB 1.249 33.084 31.823 0.021 0.000 0.991 501 V HN 1.314 nan 8.190 nan 0.000 0.427 502 A N 4.406 127.250 122.820 0.040 0.000 2.350 502 A HA 0.948 5.269 4.320 0.002 0.000 0.324 502 A C -0.896 176.711 177.584 0.038 0.000 1.118 502 A CA -0.585 51.474 52.037 0.036 0.000 0.783 502 A CB 1.733 20.752 19.000 0.031 0.000 1.236 502 A HN 0.708 nan 8.150 nan 0.000 0.457 503 V N 2.844 122.777 119.914 0.032 0.000 2.735 503 V HA 0.766 4.887 4.120 0.002 0.000 0.310 503 V C -0.096 176.012 176.094 0.024 0.000 1.061 503 V CA -0.410 61.908 62.300 0.030 0.000 0.913 503 V CB 1.551 33.390 31.823 0.027 0.000 1.005 503 V HN 1.105 nan 8.190 nan 0.000 0.428 504 M N 1.615 121.229 119.600 0.023 0.000 2.622 504 M HA 0.832 5.313 4.480 0.002 0.000 0.276 504 M C -1.082 175.227 176.300 0.015 0.000 1.265 504 M CA -0.458 54.852 55.300 0.016 0.000 0.850 504 M CB 2.479 35.085 32.600 0.011 0.000 1.720 504 M HN 0.374 nan 8.290 nan 0.000 0.465 505 S N 0.392 116.097 115.700 0.009 0.000 2.638 505 S HA 0.927 5.398 4.470 0.002 0.000 0.302 505 S C -0.795 173.805 174.600 -0.002 0.000 1.096 505 S CA -0.546 57.659 58.200 0.007 0.000 0.953 505 S CB 2.203 65.407 63.200 0.007 0.000 1.107 505 S HN 0.874 nan 8.310 nan 0.000 0.503 506 T N -1.937 112.614 114.554 -0.004 0.000 2.933 506 T HA 0.836 5.187 4.350 0.002 0.000 0.305 506 T C -0.463 174.225 174.700 -0.020 0.000 1.092 506 T CA -0.497 61.592 62.100 -0.019 0.000 1.008 506 T CB 1.479 70.334 68.868 -0.022 0.000 1.102 506 T HN 1.398 nan 8.240 nan 0.000 0.469 507 G N 1.495 110.273 108.800 -0.036 0.000 2.350 507 G HA2 0.082 4.043 3.960 0.002 0.000 0.274 507 G HA3 0.082 4.043 3.960 0.002 0.000 0.274 507 G C -0.268 174.611 174.900 -0.034 0.000 1.621 507 G CA -0.800 44.281 45.100 -0.031 0.000 0.935 507 G HN 0.812 nan 8.290 nan 0.000 0.694 508 N N 0.339 119.016 118.700 -0.040 0.000 2.521 508 N HA 0.005 4.747 4.740 0.002 0.000 0.188 508 N C 1.781 177.279 175.510 -0.020 0.000 1.146 508 N CA 0.639 53.668 53.050 -0.035 0.000 0.893 508 N CB 0.380 38.842 38.487 -0.042 0.000 0.975 508 N HN 0.663 nan 8.380 nan 0.000 0.451 509 E N 0.883 121.075 120.200 -0.013 0.000 2.452 509 E HA -0.004 4.347 4.350 0.002 0.000 0.197 509 E C 0.132 176.729 176.600 -0.005 0.000 1.022 509 E CA 0.042 56.438 56.400 -0.006 0.000 0.890 509 E CB 0.077 29.777 29.700 -0.001 0.000 0.918 509 E HN 0.319 nan 8.360 nan 0.000 0.496 510 L N 1.882 123.101 121.223 -0.007 0.000 2.349 510 L HA 0.379 4.720 4.340 0.002 0.000 0.275 510 L C 0.216 177.083 176.870 -0.005 0.000 1.115 510 L CA -0.446 54.391 54.840 -0.004 0.000 0.820 510 L CB 0.789 42.846 42.059 -0.004 0.000 1.135 510 L HN -0.044 nan 8.230 nan 0.000 0.445 511 L N 2.259 123.481 121.223 -0.002 0.000 2.303 511 L HA 0.485 4.826 4.340 0.002 0.000 0.266 511 L C -0.024 176.846 176.870 -0.000 0.000 1.011 511 L CA -1.039 53.800 54.840 -0.002 0.000 0.818 511 L CB 1.496 43.555 42.059 -0.001 0.000 1.326 511 L HN 0.536 nan 8.230 nan 0.000 0.435 512 N N 1.396 120.096 118.700 -0.000 0.000 2.453 512 N HA 0.095 4.836 4.740 0.002 0.000 0.253 512 N C -1.833 173.678 175.510 0.002 0.000 1.252 512 N CA -1.313 51.738 53.050 0.002 0.000 0.917 512 N CB 0.706 39.194 38.487 0.002 0.000 1.117 512 N HN 0.298 nan 8.380 nan 0.000 0.442 513 P HA -0.094 nan 4.420 nan 0.000 0.218 513 P C 0.574 177.876 177.300 0.003 0.000 1.148 513 P CA 1.289 64.391 63.100 0.004 0.000 0.822 513 P CB 0.361 32.064 31.700 0.005 0.000 0.784 514 E N -0.552 119.650 120.200 0.003 0.000 2.204 514 E HA -0.099 4.252 4.350 0.002 0.000 0.195 514 E C 0.425 177.026 176.600 0.002 0.000 0.990 514 E CA 0.875 57.277 56.400 0.002 0.000 0.821 514 E CB -0.800 28.902 29.700 0.003 0.000 0.750 514 E HN 0.398 nan 8.360 nan 0.000 0.477 515 D N 0.714 121.115 120.400 0.001 0.000 2.339 515 D HA 0.103 4.744 4.640 0.002 0.000 0.245 515 D C -0.249 176.051 176.300 0.001 0.000 1.115 515 D CA -0.140 53.860 54.000 0.001 0.000 0.917 515 D CB 0.706 41.506 40.800 0.000 0.000 1.192 515 D HN -0.114 nan 8.370 nan 0.000 0.428 516 D N 0.315 120.715 120.400 0.001 0.000 2.175 516 D HA 0.225 4.866 4.640 0.002 0.000 0.248 516 D C 0.049 176.350 176.300 0.000 0.000 1.047 516 D CA -0.533 53.468 54.000 0.001 0.000 0.883 516 D CB 0.963 41.763 40.800 0.001 0.000 1.180 516 D HN 0.177 nan 8.370 nan 0.000 0.438 517 L N 2.703 123.926 121.223 0.001 0.000 2.543 517 L HA 0.026 4.367 4.340 0.002 0.000 0.285 517 L C 0.332 177.203 176.870 0.000 0.000 1.236 517 L CA 0.387 55.228 54.840 0.001 0.000 0.871 517 L CB 0.118 42.178 42.059 0.001 0.000 1.121 517 L HN 0.302 nan 8.230 nan 0.000 0.501 518 L N 3.971 125.194 121.223 0.000 0.000 2.286 518 L HA 0.540 4.882 4.340 0.002 0.000 0.265 518 L C -2.073 174.797 176.870 0.000 0.000 1.012 518 L CA -2.020 52.820 54.840 -0.000 0.000 0.818 518 L CB 2.038 44.097 42.059 -0.001 0.000 1.337 518 L HN 0.438 nan 8.230 nan 0.000 0.438 519 P HA 0.089 nan 4.420 nan 0.000 0.267 519 P C 0.535 177.836 177.300 0.001 0.000 1.205 519 P CA 0.520 63.621 63.100 0.001 0.000 0.765 519 P CB 0.916 32.617 31.700 0.001 0.000 0.828 520 G N 2.385 111.186 108.800 0.002 0.000 2.179 520 G HA2 -0.228 3.733 3.960 0.002 0.000 0.260 520 G HA3 -0.228 3.733 3.960 0.002 0.000 0.260 520 G C 0.112 175.013 174.900 0.002 0.000 0.977 520 G CA 0.111 45.212 45.100 0.002 0.000 0.641 520 G HN 0.593 nan 8.290 nan 0.000 0.533 521 K N 0.095 120.496 120.400 0.001 0.000 2.238 521 K HA 0.853 5.174 4.320 0.002 0.000 0.239 521 K C 0.322 176.923 176.600 0.002 0.000 0.987 521 K CA -0.531 55.756 56.287 0.001 0.000 0.857 521 K CB 2.044 34.544 32.500 -0.001 0.000 1.154 521 K HN 0.572 nan 8.250 nan 0.000 0.439 522 I N -2.693 117.879 120.570 0.002 0.000 3.095 522 I HA 0.499 4.670 4.170 0.002 0.000 0.310 522 I C -1.045 175.074 176.117 0.003 0.000 1.196 522 I CA -1.397 59.905 61.300 0.003 0.000 0.985 522 I CB 2.089 40.092 38.000 0.005 0.000 1.250 522 I HN 0.377 nan 8.210 nan 0.000 0.446 523 R N 1.550 122.052 120.500 0.004 0.000 2.441 523 R HA 0.211 4.552 4.340 0.002 0.000 0.284 523 R C -0.827 175.476 176.300 0.005 0.000 1.070 523 R CA -0.634 55.468 56.100 0.004 0.000 1.047 523 R CB 0.578 30.881 30.300 0.004 0.000 1.016 523 R HN 0.567 nan 8.270 nan 0.000 0.477 524 D N 1.202 121.605 120.400 0.005 0.000 2.346 524 D HA -0.021 4.620 4.640 0.002 0.000 0.260 524 D C 0.741 177.045 176.300 0.008 0.000 1.252 524 D CA 0.239 54.242 54.000 0.006 0.000 0.895 524 D CB 0.871 41.674 40.800 0.005 0.000 1.097 524 D HN 0.535 nan 8.370 nan 0.000 0.489 525 S N 2.473 118.179 115.700 0.010 0.000 2.514 525 S HA 0.013 4.484 4.470 0.002 0.000 0.223 525 S C 1.382 175.989 174.600 0.013 0.000 1.046 525 S CA -0.103 58.103 58.200 0.011 0.000 0.914 525 S CB -0.241 62.965 63.200 0.011 0.000 0.807 525 S HN 0.508 nan 8.310 nan 0.000 0.497 526 N N 2.074 120.783 118.700 0.014 0.000 2.013 526 N HA -0.150 4.591 4.740 0.002 0.000 0.195 526 N C 2.012 177.531 175.510 0.016 0.000 1.051 526 N CA 1.380 54.439 53.050 0.016 0.000 0.851 526 N CB -0.288 38.210 38.487 0.019 0.000 1.044 526 N HN 0.369 nan 8.380 nan 0.000 0.422 527 R N 1.151 121.660 120.500 0.015 0.000 2.159 527 R HA -0.203 4.138 4.340 0.002 0.000 0.249 527 R C 2.321 178.631 176.300 0.016 0.000 1.136 527 R CA 2.124 58.233 56.100 0.016 0.000 0.951 527 R CB -0.292 30.016 30.300 0.014 0.000 0.876 527 R HN 0.107 nan 8.270 nan 0.000 0.440 528 S N -0.847 114.861 115.700 0.014 0.000 2.359 528 S HA -0.143 4.328 4.470 0.002 0.000 0.224 528 S C 1.859 176.468 174.600 0.015 0.000 1.035 528 S CA 1.840 60.048 58.200 0.014 0.000 1.018 528 S CB -0.298 62.909 63.200 0.012 0.000 0.876 528 S HN 0.537 nan 8.310 nan 0.000 0.448 529 T N 2.796 117.358 114.554 0.015 0.000 2.746 529 T HA 0.013 4.364 4.350 0.002 0.000 0.267 529 T C 1.761 176.471 174.700 0.017 0.000 1.039 529 T CA 1.001 63.110 62.100 0.016 0.000 1.142 529 T CB -0.399 68.478 68.868 0.015 0.000 0.866 529 T HN 0.245 nan 8.240 nan 0.000 0.444 530 L N 0.203 121.435 121.223 0.015 0.000 2.027 530 L HA -0.017 4.324 4.340 0.002 0.000 0.206 530 L C 2.520 179.402 176.870 0.019 0.000 1.074 530 L CA 1.096 55.943 54.840 0.011 0.000 0.745 530 L CB -0.601 41.463 42.059 0.008 0.000 0.898 530 L HN 0.236 nan 8.230 nan 0.000 0.433 531 L N -0.335 120.901 121.223 0.022 0.000 2.046 531 L HA -0.218 4.123 4.340 0.002 0.000 0.208 531 L C 2.884 179.773 176.870 0.033 0.000 1.077 531 L CA 1.252 56.109 54.840 0.028 0.000 0.747 531 L CB -0.685 41.389 42.059 0.025 0.000 0.896 531 L HN 0.247 nan 8.230 nan 0.000 0.432 532 A N -0.485 122.351 122.820 0.027 0.000 1.858 532 A HA -0.227 4.094 4.320 0.002 0.000 0.216 532 A C 2.362 179.971 177.584 0.042 0.000 1.190 532 A CA 2.438 54.491 52.037 0.027 0.000 0.617 532 A CB -1.075 17.937 19.000 0.020 0.000 0.827 532 A HN 0.384 nan 8.150 nan 0.000 0.443 533 T N 0.508 115.091 114.554 0.048 0.000 2.699 533 T HA -0.209 4.142 4.350 0.002 0.000 0.268 533 T C 1.808 176.590 174.700 0.136 0.000 1.036 533 T CA 1.980 64.127 62.100 0.079 0.000 1.147 533 T CB -0.527 68.370 68.868 0.048 0.000 0.862 533 T HN 0.728 nan 8.240 nan 0.000 0.446 534 I N -0.048 120.578 120.570 0.093 0.000 2.876 534 I HA 0.058 4.229 4.170 0.002 0.000 0.264 534 I C 2.132 178.320 176.117 0.119 0.000 1.204 534 I CA 1.155 62.530 61.300 0.125 0.000 1.485 534 I CB -0.429 37.624 38.000 0.087 0.000 1.103 534 I HN 0.102 nan 8.210 nan 0.000 0.446 535 Q N 0.920 120.762 119.800 0.069 0.000 2.123 535 Q HA -0.212 4.130 4.340 0.002 0.000 0.199 535 Q C 2.137 178.124 176.000 -0.021 0.000 0.966 535 Q CA 1.648 57.465 55.803 0.023 0.000 0.845 535 Q CB -0.237 28.514 28.738 0.023 0.000 0.907 535 Q HN 0.738 nan 8.270 nan 0.000 0.439 536 E N 0.391 120.587 120.200 -0.008 0.000 2.130 536 E HA -0.245 4.106 4.350 0.002 0.000 0.196 536 E C 1.170 177.633 176.600 -0.229 0.000 0.998 536 E CA 1.128 57.472 56.400 -0.094 0.000 0.806 536 E CB 0.027 29.675 29.700 -0.085 0.000 0.738 536 E HN 0.498 nan 8.360 nan 0.000 0.459 537 H N -1.254 117.699 119.070 -0.195 0.000 2.543 537 H HA 0.109 4.666 4.556 0.002 0.000 0.269 537 H C 1.150 176.052 175.328 -0.709 0.000 1.005 537 H CA 0.607 56.413 56.048 -0.404 0.000 1.146 537 H CB 0.594 30.108 29.762 -0.413 0.000 1.353 537 H HN 0.452 nan 8.280 nan 0.000 0.595 538 G N 0.812 109.409 108.800 -0.338 0.000 2.153 538 G HA2 -0.300 3.661 3.960 0.002 0.000 0.252 538 G HA3 -0.300 3.661 3.960 0.002 0.000 0.252 538 G C -0.251 174.462 174.900 -0.311 0.000 0.994 538 G CA 0.045 44.991 45.100 -0.257 0.000 0.698 538 G HN 0.468 nan 8.290 nan 0.000 0.521 539 Y N 0.298 120.523 120.300 -0.125 0.000 2.310 539 Y HA 0.492 5.043 4.550 0.002 0.000 0.326 539 Y C -1.690 174.205 175.900 -0.008 0.000 1.151 539 Y CA -2.580 55.417 58.100 -0.171 0.000 1.195 539 Y CB 1.173 39.492 38.460 -0.236 0.000 1.210 539 Y HN -0.012 nan 8.280 nan 0.000 0.483 540 P HA 0.072 nan 4.420 nan 0.000 0.271 540 P C -0.536 176.827 177.300 0.106 0.000 1.220 540 P CA -0.245 62.939 63.100 0.140 0.000 0.768 540 P CB 0.683 32.470 31.700 0.145 0.000 0.848 541 T N 0.575 115.177 114.554 0.079 0.000 2.940 541 T HA 0.766 5.117 4.350 0.002 0.000 0.288 541 T C -0.112 174.617 174.700 0.048 0.000 1.033 541 T CA -0.848 61.289 62.100 0.061 0.000 1.033 541 T CB 1.054 69.954 68.868 0.053 0.000 1.079 541 T HN 0.183 nan 8.240 nan 0.000 0.496 542 I N 2.180 122.775 120.570 0.040 0.000 2.478 542 I HA 0.314 4.485 4.170 0.002 0.000 0.287 542 I C -0.529 175.604 176.117 0.027 0.000 1.042 542 I CA -0.943 60.376 61.300 0.033 0.000 1.067 542 I CB 1.952 39.971 38.000 0.031 0.000 1.233 542 I HN 0.617 nan 8.210 nan 0.000 0.431 543 N N 7.017 125.731 118.700 0.024 0.000 2.439 543 N HA 0.267 5.008 4.740 0.002 0.000 0.243 543 N C 0.505 176.025 175.510 0.016 0.000 1.088 543 N CA -0.011 53.051 53.050 0.019 0.000 0.940 543 N CB 1.076 39.574 38.487 0.017 0.000 1.180 543 N HN 0.641 nan 8.380 nan 0.000 0.505 544 L N 2.138 123.370 121.223 0.015 0.000 2.492 544 L HA 0.202 4.543 4.340 0.002 0.000 0.223 544 L C 1.335 178.209 176.870 0.007 0.000 1.132 544 L CA 0.309 55.156 54.840 0.011 0.000 0.850 544 L CB -0.679 41.388 42.059 0.012 0.000 0.966 544 L HN 0.723 nan 8.230 nan 0.000 0.454 545 G N 0.560 109.365 108.800 0.008 0.000 2.728 545 G HA2 -0.201 3.760 3.960 0.002 0.000 0.294 545 G HA3 -0.201 3.760 3.960 0.002 0.000 0.294 545 G C -0.432 174.468 174.900 0.001 0.000 1.342 545 G CA -0.836 44.267 45.100 0.004 0.000 0.866 545 G HN -0.092 nan 8.290 nan 0.000 0.534 546 I N 0.273 120.841 120.570 -0.002 0.000 2.474 546 I HA 0.476 4.647 4.170 0.002 0.000 0.287 546 I C 0.978 177.087 176.117 -0.013 0.000 1.048 546 I CA -0.569 60.727 61.300 -0.007 0.000 1.383 546 I CB 0.686 38.681 38.000 -0.009 0.000 1.412 546 I HN 0.458 nan 8.210 nan 0.000 0.531 547 V N 4.329 124.231 119.914 -0.020 0.000 2.680 547 V HA 0.637 4.758 4.120 0.002 0.000 0.309 547 V C 0.673 176.738 176.094 -0.048 0.000 1.052 547 V CA -0.863 61.419 62.300 -0.030 0.000 0.908 547 V CB 1.753 33.559 31.823 -0.029 0.000 1.001 547 V HN 0.945 nan 8.190 nan 0.000 0.431 548 G N 0.878 109.643 108.800 -0.059 0.000 2.527 548 G HA2 0.270 4.231 3.960 0.002 0.000 0.248 548 G HA3 0.270 4.231 3.960 0.002 0.000 0.248 548 G C -0.270 174.546 174.900 -0.141 0.000 1.231 548 G CA -0.237 44.811 45.100 -0.087 0.000 0.838 548 G HN 0.814 nan 8.290 nan 0.000 0.570 549 D N 0.158 120.430 120.400 -0.214 0.000 2.671 549 D HA 0.075 4.716 4.640 0.002 0.000 0.228 549 D C 0.097 176.018 176.300 -0.632 0.000 1.102 549 D CA 0.129 53.894 54.000 -0.393 0.000 1.044 549 D CB -0.132 40.412 40.800 -0.426 0.000 1.113 549 D HN 0.271 nan 8.370 nan 0.000 0.480 550 N N 1.732 120.233 118.700 -0.331 0.000 2.448 550 N HA 0.221 4.962 4.740 0.002 0.000 0.279 550 N C -2.118 173.355 175.510 -0.062 0.000 1.025 550 N CA -2.141 50.792 53.050 -0.196 0.000 0.898 550 N CB 2.148 40.570 38.487 -0.109 0.000 1.303 550 N HN -0.100 nan 8.380 nan 0.000 0.495 551 P HA -0.163 nan 4.420 nan 0.000 0.217 551 P C 0.224 177.541 177.300 0.028 0.000 1.158 551 P CA 1.559 64.712 63.100 0.089 0.000 0.887 551 P CB 0.397 32.174 31.700 0.128 0.000 0.792 552 D N -0.906 119.504 120.400 0.017 0.000 2.084 552 D HA -0.159 4.482 4.640 0.002 0.000 0.194 552 D C 1.695 177.992 176.300 -0.006 0.000 0.990 552 D CA 1.196 55.199 54.000 0.004 0.000 0.826 552 D CB -1.144 39.658 40.800 0.003 0.000 0.971 552 D HN 0.174 nan 8.370 nan 0.000 0.453 553 D N 0.287 120.677 120.400 -0.016 0.000 2.078 553 D HA -0.112 4.529 4.640 0.002 0.000 0.193 553 D C 2.299 178.587 176.300 -0.020 0.000 0.990 553 D CA 0.329 54.316 54.000 -0.022 0.000 0.827 553 D CB -0.323 40.456 40.800 -0.035 0.000 0.975 553 D HN 0.030 nan 8.370 nan 0.000 0.451 554 L N 0.689 121.897 121.223 -0.024 0.000 2.010 554 L HA -0.222 4.119 4.340 0.002 0.000 0.219 554 L C 2.543 179.406 176.870 -0.011 0.000 1.077 554 L CA 1.343 56.174 54.840 -0.016 0.000 0.773 554 L CB -1.069 40.987 42.059 -0.004 0.000 0.892 554 L HN 0.160 nan 8.230 nan 0.000 0.436 555 L N -0.081 121.137 121.223 -0.009 0.000 2.093 555 L HA -0.179 4.162 4.340 0.002 0.000 0.208 555 L C 2.071 178.935 176.870 -0.011 0.000 1.085 555 L CA 1.758 56.590 54.840 -0.013 0.000 0.755 555 L CB -0.822 41.229 42.059 -0.012 0.000 0.904 555 L HN 0.325 nan 8.230 nan 0.000 0.435 556 N N -0.793 117.902 118.700 -0.008 0.000 2.188 556 N HA -0.138 4.603 4.740 0.002 0.000 0.184 556 N C 1.806 177.313 175.510 -0.006 0.000 1.018 556 N CA 1.031 54.078 53.050 -0.006 0.000 0.858 556 N CB -0.178 38.305 38.487 -0.006 0.000 0.989 556 N HN 0.498 nan 8.380 nan 0.000 0.426 557 A N 1.413 124.229 122.820 -0.007 0.000 1.840 557 A HA -0.044 4.277 4.320 0.002 0.000 0.214 557 A C 2.144 179.725 177.584 -0.004 0.000 1.198 557 A CA 0.825 52.859 52.037 -0.005 0.000 0.608 557 A CB -0.850 18.146 19.000 -0.006 0.000 0.839 557 A HN 0.131 nan 8.150 nan 0.000 0.443 558 L N 0.017 121.235 121.223 -0.008 0.000 2.021 558 L HA -0.290 4.051 4.340 0.002 0.000 0.215 558 L C 2.398 179.262 176.870 -0.010 0.000 1.074 558 L CA 1.602 56.435 54.840 -0.012 0.000 0.760 558 L CB -0.778 41.268 42.059 -0.022 0.000 0.889 558 L HN 0.428 nan 8.230 nan 0.000 0.433 559 N N -0.263 118.432 118.700 -0.009 0.000 2.166 559 N HA -0.220 4.521 4.740 0.002 0.000 0.186 559 N C 1.763 177.272 175.510 -0.001 0.000 1.019 559 N CA 1.393 54.440 53.050 -0.005 0.000 0.856 559 N CB -0.039 38.446 38.487 -0.003 0.000 0.993 559 N HN 0.476 nan 8.380 nan 0.000 0.426 560 E N 0.216 120.416 120.200 0.000 0.000 2.006 560 E HA -0.090 4.261 4.350 0.002 0.000 0.192 560 E C 2.034 178.638 176.600 0.007 0.000 0.993 560 E CA 1.321 57.723 56.400 0.004 0.000 0.808 560 E CB -0.456 29.247 29.700 0.004 0.000 0.764 560 E HN 0.270 nan 8.360 nan 0.000 0.449 561 G N 1.187 109.991 108.800 0.007 0.000 2.469 561 G HA2 -0.277 3.684 3.960 0.002 0.000 0.220 561 G HA3 -0.277 3.684 3.960 0.002 0.000 0.220 561 G C 1.612 176.518 174.900 0.010 0.000 1.136 561 G CA 1.105 46.212 45.100 0.012 0.000 0.759 561 G HN 0.306 nan 8.290 nan 0.000 0.562 562 I N 1.618 122.189 120.570 0.003 0.000 2.208 562 I HA -0.222 3.949 4.170 0.002 0.000 0.245 562 I C 3.100 179.219 176.117 0.003 0.000 1.097 562 I CA 1.661 62.961 61.300 -0.001 0.000 1.363 562 I CB -0.127 37.868 38.000 -0.008 0.000 1.051 562 I HN 0.350 nan 8.210 nan 0.000 0.413 563 S N 0.091 115.794 115.700 0.005 0.000 2.481 563 S HA -0.149 4.322 4.470 0.002 0.000 0.231 563 S C 1.940 176.547 174.600 0.011 0.000 0.996 563 S CA 0.617 58.822 58.200 0.007 0.000 0.942 563 S CB -0.193 63.011 63.200 0.007 0.000 0.768 563 S HN 0.437 nan 8.310 nan 0.000 0.520 564 R N 0.545 121.053 120.500 0.014 0.000 2.476 564 R HA 0.608 4.949 4.340 0.002 0.000 0.276 564 R C 0.075 176.389 176.300 0.023 0.000 0.941 564 R CA 0.516 56.627 56.100 0.018 0.000 1.088 564 R CB 0.819 31.130 30.300 0.017 0.000 1.216 564 R HN 0.455 nan 8.270 nan 0.000 0.533 565 A N -0.727 122.106 122.820 0.022 0.000 2.581 565 A HA 0.360 4.681 4.320 0.002 0.000 0.290 565 A C -1.078 176.520 177.584 0.022 0.000 1.119 565 A CA -0.744 51.309 52.037 0.026 0.000 0.670 565 A CB 1.083 20.101 19.000 0.029 0.000 1.280 565 A HN 0.158 nan 8.150 nan 0.000 0.425 566 D N -0.708 119.706 120.400 0.023 0.000 2.392 566 D HA 0.284 4.925 4.640 0.002 0.000 0.206 566 D C -0.250 176.067 176.300 0.028 0.000 1.046 566 D CA 0.957 54.969 54.000 0.019 0.000 0.865 566 D CB 1.129 41.938 40.800 0.014 0.000 0.969 566 D HN 0.199 nan 8.370 nan 0.000 0.509 567 V N 1.765 121.704 119.914 0.042 0.000 2.777 567 V HA 0.352 4.473 4.120 0.002 0.000 0.306 567 V C -0.763 175.382 176.094 0.086 0.000 1.112 567 V CA -0.738 61.612 62.300 0.085 0.000 0.917 567 V CB 2.999 34.885 31.823 0.106 0.000 1.018 567 V HN -0.091 nan 8.190 nan 0.000 0.426 568 I N 5.405 126.036 120.570 0.102 0.000 2.436 568 I HA 0.575 4.746 4.170 0.002 0.000 0.289 568 I C -0.794 175.407 176.117 0.139 0.000 1.010 568 I CA -0.502 60.849 61.300 0.084 0.000 1.098 568 I CB 1.973 39.996 38.000 0.038 0.000 1.266 568 I HN 0.405 nan 8.210 nan 0.000 0.434 569 I N 4.304 124.944 120.570 0.117 0.000 2.530 569 I HA 0.512 4.683 4.170 0.002 0.000 0.297 569 I C -0.108 176.057 176.117 0.081 0.000 1.011 569 I CA -0.452 60.927 61.300 0.132 0.000 1.107 569 I CB 2.386 40.438 38.000 0.087 0.000 1.285 569 I HN 0.492 nan 8.210 nan 0.000 0.436 570 T N 2.998 117.602 114.554 0.083 0.000 2.900 570 T HA 0.472 4.823 4.350 0.002 0.000 0.303 570 T C -1.089 173.642 174.700 0.052 0.000 1.142 570 T CA -0.306 61.825 62.100 0.053 0.000 1.007 570 T CB 1.720 70.610 68.868 0.036 0.000 1.156 570 T HN 0.539 nan 8.240 nan 0.000 0.490 571 S N 0.938 116.660 115.700 0.037 0.000 2.501 571 S HA 0.759 5.230 4.470 0.002 0.000 0.301 571 S C 0.382 174.998 174.600 0.027 0.000 1.096 571 S CA -0.210 58.011 58.200 0.035 0.000 1.063 571 S CB 1.531 64.748 63.200 0.029 0.000 1.042 571 S HN 1.095 nan 8.310 nan 0.000 0.494 572 G N 0.736 109.554 108.800 0.030 0.000 4.890 572 G HA2 0.392 4.353 3.960 0.002 0.000 0.225 572 G HA3 0.392 4.353 3.960 0.002 0.000 0.225 572 G C 0.501 175.423 174.900 0.036 0.000 2.100 572 G CA 0.076 45.192 45.100 0.027 0.000 0.773 572 G HN 1.260 nan 8.290 nan 0.000 0.279 573 G N 0.432 109.255 108.800 0.038 0.000 2.451 573 G HA2 -0.043 3.918 3.960 0.002 0.000 0.296 573 G HA3 -0.043 3.918 3.960 0.002 0.000 0.296 573 G C 0.905 175.834 174.900 0.048 0.000 0.922 573 G CA 0.694 45.820 45.100 0.043 0.000 1.074 573 G HN 1.943 nan 8.290 nan 0.000 0.509 574 V N -1.188 118.752 119.914 0.044 0.000 2.032 574 V HA 0.521 4.642 4.120 0.002 0.000 0.233 574 V C 0.703 176.823 176.094 0.043 0.000 1.578 574 V CA 0.163 62.486 62.300 0.039 0.000 1.560 574 V CB -1.358 30.473 31.823 0.013 0.000 1.556 574 V HN 1.578 nan 8.190 nan 0.000 0.496 575 S N 2.043 117.776 115.700 0.056 0.000 2.656 575 S HA 0.790 5.261 4.470 0.002 0.000 0.265 575 S C -0.535 174.104 174.600 0.063 0.000 1.132 575 S CA -0.513 57.726 58.200 0.066 0.000 0.819 575 S CB 1.637 64.879 63.200 0.070 0.000 1.119 575 S HN 0.863 nan 8.310 nan 0.000 0.476 576 M N -0.343 119.295 119.600 0.064 0.000 7.319 576 M HA -0.169 4.312 4.480 0.002 0.000 0.182 576 M C 1.678 178.007 176.300 0.049 0.000 0.480 576 M CA 1.664 56.997 55.300 0.054 0.000 1.311 576 M CB -2.460 30.170 32.600 0.050 0.000 0.421 576 M HN 1.678 nan 8.290 nan 0.000 0.539 577 G N -0.012 108.815 108.800 0.045 0.000 2.843 577 G HA2 -0.271 3.690 3.960 0.002 0.000 0.232 577 G HA3 -0.271 3.690 3.960 0.002 0.000 0.232 577 G C 1.115 176.040 174.900 0.042 0.000 1.186 577 G CA 2.177 47.302 45.100 0.043 0.000 0.766 577 G HN 0.767 nan 8.290 nan 0.000 0.647 578 E N -0.494 119.746 120.200 0.067 0.000 2.858 578 E HA 0.084 4.435 4.350 0.002 0.000 0.195 578 E C 1.873 178.550 176.600 0.129 0.000 0.952 578 E CA 0.044 56.486 56.400 0.071 0.000 1.294 578 E CB 0.292 30.077 29.700 0.141 0.000 1.048 578 E HN 0.331 nan 8.360 nan 0.000 0.485 579 K N 0.700 121.164 120.400 0.107 0.000 2.293 579 K HA -0.242 4.079 4.320 0.002 0.000 0.204 579 K C 0.509 177.165 176.600 0.094 0.000 1.045 579 K CA 1.584 57.938 56.287 0.112 0.000 0.933 579 K CB -0.204 32.341 32.500 0.074 0.000 0.736 579 K HN 0.084 nan 8.250 nan 0.000 0.463 580 D N 1.274 121.690 120.400 0.026 0.000 2.347 580 D HA -0.248 4.393 4.640 0.002 0.000 0.189 580 D C 1.806 178.091 176.300 -0.024 0.000 1.020 580 D CA 1.949 55.927 54.000 -0.038 0.000 0.875 580 D CB -0.906 39.804 40.800 -0.149 0.000 0.928 580 D HN 0.439 nan 8.370 nan 0.000 0.454 581 Y N -0.214 120.087 120.300 0.003 0.000 2.108 581 Y HA -0.279 4.272 4.550 0.001 0.000 0.274 581 Y C 2.386 178.276 175.900 -0.016 0.000 1.229 581 Y CA 1.156 59.252 58.100 -0.007 0.000 1.129 581 Y CB -0.496 37.961 38.460 -0.005 0.000 0.946 581 Y HN 0.059 nan 8.280 nan 0.000 0.509 582 L N 0.197 121.506 121.223 0.144 0.000 2.049 582 L HA -0.100 4.241 4.340 0.002 0.000 0.203 582 L C 2.014 178.889 176.870 0.008 0.000 1.074 582 L CA 1.715 56.590 54.840 0.058 0.000 0.749 582 L CB -0.660 41.421 42.059 0.036 0.000 0.907 582 L HN 0.043 nan 8.230 nan 0.000 0.439 583 K N -0.793 119.611 120.400 0.007 0.000 2.147 583 K HA -0.237 4.085 4.320 0.002 0.000 0.205 583 K C 2.032 178.630 176.600 -0.002 0.000 1.049 583 K CA 1.478 57.763 56.287 -0.003 0.000 0.936 583 K CB -0.226 32.306 32.500 0.053 0.000 0.722 583 K HN 0.487 nan 8.250 nan 0.000 0.446 584 Q N 1.153 120.951 119.800 -0.003 0.000 2.020 584 Q HA -0.154 4.187 4.340 0.002 0.000 0.202 584 Q C 2.137 178.110 176.000 -0.045 0.000 0.982 584 Q CA 1.566 57.352 55.803 -0.029 0.000 0.838 584 Q CB 0.040 28.751 28.738 -0.046 0.000 0.899 584 Q HN 0.118 nan 8.270 nan 0.000 0.423 585 V N 1.477 121.376 119.914 -0.026 0.000 2.332 585 V HA -0.294 3.827 4.120 0.002 0.000 0.248 585 V C 2.462 178.504 176.094 -0.087 0.000 1.055 585 V CA 1.511 63.785 62.300 -0.044 0.000 1.038 585 V CB -0.577 31.239 31.823 -0.010 0.000 0.651 585 V HN 0.364 nan 8.190 nan 0.000 0.450 586 L N -0.141 121.033 121.223 -0.082 0.000 1.976 586 L HA -0.192 4.149 4.340 0.002 0.000 0.209 586 L C 2.507 179.297 176.870 -0.133 0.000 1.071 586 L CA 2.148 56.921 54.840 -0.111 0.000 0.746 586 L CB -0.740 41.247 42.059 -0.119 0.000 0.890 586 L HN 0.382 nan 8.230 nan 0.000 0.432 587 D N 0.475 120.812 120.400 -0.105 0.000 2.087 587 D HA -0.200 4.441 4.640 0.002 0.000 0.192 587 D C 2.023 178.222 176.300 -0.168 0.000 0.993 587 D CA 1.827 55.769 54.000 -0.096 0.000 0.828 587 D CB -0.005 40.767 40.800 -0.047 0.000 0.968 587 D HN 0.292 nan 8.370 nan 0.000 0.448 588 I N -0.102 120.357 120.570 -0.186 0.000 2.867 588 I HA -0.034 4.137 4.170 0.002 0.000 0.265 588 I C 1.559 177.406 176.117 -0.450 0.000 1.162 588 I CA 0.481 61.632 61.300 -0.248 0.000 1.471 588 I CB -0.012 37.913 38.000 -0.125 0.000 1.123 588 I HN -0.050 nan 8.210 nan 0.000 0.440 589 D N 0.876 121.068 120.400 -0.346 0.000 2.269 589 D HA 0.061 4.702 4.640 0.002 0.000 0.220 589 D C 2.253 178.337 176.300 -0.359 0.000 0.962 589 D CA 1.065 54.883 54.000 -0.303 0.000 0.884 589 D CB 0.211 40.930 40.800 -0.135 0.000 1.023 589 D HN 0.261 nan 8.370 nan 0.000 0.484 590 L N -0.446 120.611 121.223 -0.277 0.000 2.416 590 L HA 0.070 4.411 4.340 0.002 0.000 0.216 590 L C -0.065 176.776 176.870 -0.048 0.000 1.098 590 L CA 0.321 55.089 54.840 -0.120 0.000 0.840 590 L CB -0.338 41.670 42.059 -0.085 0.000 0.981 590 L HN 0.113 nan 8.230 nan 0.000 0.462 591 H N -1.704 117.333 119.070 -0.056 0.000 2.903 591 H HA -0.119 4.438 4.556 0.002 0.000 0.285 591 H C 0.557 175.833 175.328 -0.088 0.000 1.231 591 H CA 0.124 56.134 56.048 -0.063 0.000 1.135 591 H CB -1.683 28.049 29.762 -0.050 0.000 1.328 591 H HN 0.448 nan 8.280 nan 0.000 0.388 592 A N 0.421 123.208 122.820 -0.056 0.000 2.386 592 A HA 0.423 4.744 4.320 0.002 0.000 0.248 592 A C 0.540 178.024 177.584 -0.167 0.000 1.082 592 A CA -0.302 51.661 52.037 -0.123 0.000 0.789 592 A CB 0.483 19.379 19.000 -0.173 0.000 1.025 592 A HN 0.302 nan 8.150 nan 0.000 0.490 593 Q N 0.795 120.442 119.800 -0.255 0.000 2.360 593 Q HA 0.500 4.841 4.340 0.002 0.000 0.254 593 Q C -0.764 174.828 176.000 -0.680 0.000 0.975 593 Q CA 0.341 55.917 55.803 -0.378 0.000 0.912 593 Q CB 0.964 29.491 28.738 -0.351 0.000 1.212 593 Q HN 0.581 nan 8.270 nan 0.000 0.452 594 I N 3.751 124.029 120.570 -0.486 0.000 2.352 594 I HA 0.091 4.262 4.170 0.002 0.000 0.290 594 I C 1.019 176.847 176.117 -0.481 0.000 1.036 594 I CA -0.321 60.682 61.300 -0.495 0.000 1.336 594 I CB 0.769 38.628 38.000 -0.234 0.000 1.407 594 I HN 0.715 nan 8.210 nan 0.000 0.497 595 H N 6.324 125.238 119.070 -0.260 0.000 2.431 595 H HA 0.140 4.697 4.556 0.002 0.000 0.295 595 H C -0.172 175.218 175.328 0.103 0.000 1.038 595 H CA 0.922 56.939 56.048 -0.052 0.000 1.360 595 H CB 0.400 30.175 29.762 0.022 0.000 1.433 595 H HN 0.563 nan 8.280 nan 0.000 0.536 596 F N -2.537 117.473 119.950 0.100 0.000 2.654 596 F HA 0.615 5.143 4.527 0.002 0.000 0.308 596 F C 0.560 176.225 175.800 -0.225 0.000 1.108 596 F CA -1.067 56.941 58.000 0.014 0.000 0.957 596 F CB 1.276 40.299 39.000 0.039 0.000 1.309 596 F HN -0.134 nan 8.300 nan 0.000 0.446 597 G N 0.699 109.460 108.800 -0.065 0.000 2.958 597 G HA2 0.358 4.319 3.960 0.002 0.000 0.225 597 G HA3 0.358 4.319 3.960 0.002 0.000 0.225 597 G C -0.154 174.741 174.900 -0.008 0.000 1.036 597 G CA -0.392 44.478 45.100 -0.382 0.000 0.880 597 G HN 0.475 nan 8.290 nan 0.000 0.557 598 R N -0.092 120.505 120.500 0.161 0.000 2.548 598 R HA 0.554 4.895 4.340 0.002 0.000 0.280 598 R C -1.839 174.532 176.300 0.119 0.000 1.061 598 R CA -0.561 55.629 56.100 0.149 0.000 0.915 598 R CB 2.929 33.325 30.300 0.161 0.000 1.210 598 R HN 0.065 nan 8.270 nan 0.000 0.442 599 V N 2.995 122.964 119.914 0.091 0.000 2.769 599 V HA 0.525 4.646 4.120 0.002 0.000 0.312 599 V C -1.066 175.135 176.094 0.178 0.000 1.061 599 V CA -0.740 61.596 62.300 0.060 0.000 0.931 599 V CB 1.852 33.637 31.823 -0.063 0.000 1.010 599 V HN 0.770 nan 8.190 nan 0.000 0.433 600 F N 8.703 128.674 119.950 0.035 0.000 2.619 600 F HA 0.589 5.117 4.527 0.001 0.000 0.350 600 F C 0.070 175.923 175.800 0.088 0.000 1.259 600 F CA -0.176 57.858 58.000 0.057 0.000 1.204 600 F CB -0.070 38.958 39.000 0.046 0.000 1.556 600 F HN 0.749 nan 8.300 nan 0.000 0.650 601 M N 3.260 122.814 119.600 -0.077 0.000 2.644 601 M HA 0.489 4.970 4.480 0.002 0.000 0.273 601 M C -2.133 174.131 176.300 -0.059 0.000 1.253 601 M CA -1.076 54.198 55.300 -0.042 0.000 0.852 601 M CB 2.503 35.132 32.600 0.049 0.000 1.708 601 M HN 0.190 nan 8.290 nan 0.000 0.471 602 K N 2.176 122.575 120.400 -0.002 0.000 2.507 602 K HA 0.667 4.988 4.320 0.002 0.000 0.251 602 K C -2.954 173.670 176.600 0.041 0.000 0.943 602 K CA -1.456 54.825 56.287 -0.011 0.000 0.794 602 K CB 2.834 35.297 32.500 -0.060 0.000 1.188 602 K HN 0.465 nan 8.250 nan 0.000 0.428 603 P HA 0.255 nan 4.420 nan 0.000 0.279 603 P C 0.122 177.432 177.300 0.016 0.000 1.276 603 P CA 0.225 63.337 63.100 0.019 0.000 0.801 603 P CB 0.980 32.695 31.700 0.026 0.000 1.127 604 G N -1.044 107.780 108.800 0.040 0.000 2.175 604 G HA2 -0.199 3.762 3.960 0.002 0.000 0.182 604 G HA3 -0.199 3.762 3.960 0.002 0.000 0.182 604 G C 0.659 175.619 174.900 0.100 0.000 1.003 604 G CA 0.117 45.265 45.100 0.079 0.000 0.666 604 G HN 0.545 nan 8.290 nan 0.000 0.506 605 L N 1.805 123.072 121.223 0.073 0.000 1.991 605 L HA -0.044 4.297 4.340 0.002 0.000 0.221 605 L C -0.156 176.773 176.870 0.099 0.000 1.079 605 L CA 3.472 58.363 54.840 0.086 0.000 0.778 605 L CB -1.755 40.348 42.059 0.073 0.000 0.893 605 L HN 0.290 nan 8.230 nan 0.000 0.437 606 P HA -0.048 nan 4.420 nan 0.000 0.239 606 P C 0.241 177.587 177.300 0.076 0.000 1.184 606 P CA 0.228 63.373 63.100 0.075 0.000 0.760 606 P CB -0.666 31.071 31.700 0.063 0.000 0.884 607 T N 0.809 115.434 114.554 0.118 0.000 2.905 607 T HA 0.133 4.484 4.350 0.002 0.000 0.299 607 T C 0.500 175.286 174.700 0.143 0.000 1.024 607 T CA 0.875 63.065 62.100 0.150 0.000 1.151 607 T CB -0.113 68.884 68.868 0.215 0.000 0.987 607 T HN 0.022 nan 8.240 nan 0.000 0.535 608 T N 3.418 117.995 114.554 0.039 0.000 2.876 608 T HA 0.592 4.943 4.350 0.002 0.000 0.289 608 T C -1.277 173.254 174.700 -0.281 0.000 1.014 608 T CA -0.517 61.483 62.100 -0.166 0.000 0.986 608 T CB 0.965 69.701 68.868 -0.220 0.000 1.021 608 T HN 0.472 nan 8.240 nan 0.000 0.458 609 F N 2.509 121.927 119.950 -0.888 0.000 2.547 609 F HA 0.787 5.314 4.527 0.002 0.000 0.316 609 F C -0.900 174.510 175.800 -0.650 0.000 1.121 609 F CA -0.700 56.744 58.000 -0.927 0.000 0.911 609 F CB 1.028 39.198 39.000 -1.384 0.000 1.179 609 F HN 0.722 nan 8.300 nan 0.000 0.443 610 A N 2.878 124.947 122.820 -1.251 0.000 2.556 610 A HA 0.825 5.146 4.320 0.002 0.000 0.294 610 A C -0.870 176.148 177.584 -0.944 0.000 1.091 610 A CA -0.252 51.201 52.037 -0.973 0.000 0.704 610 A CB 1.506 20.165 19.000 -0.568 0.000 1.300 610 A HN 0.969 nan 8.150 nan 0.000 0.406 611 T N -0.895 113.339 114.554 -0.533 0.000 2.930 611 T HA 0.776 5.127 4.350 0.002 0.000 0.290 611 T C -0.815 173.767 174.700 -0.196 0.000 1.052 611 T CA -0.745 61.180 62.100 -0.293 0.000 1.017 611 T CB 1.532 70.353 68.868 -0.077 0.000 1.137 611 T HN 1.047 nan 8.240 nan 0.000 0.511 612 L N 1.424 122.570 121.223 -0.128 0.000 2.516 612 L HA 0.444 4.785 4.340 0.002 0.000 0.267 612 L C -1.796 175.044 176.870 -0.051 0.000 0.957 612 L CA -0.676 54.113 54.840 -0.086 0.000 0.860 612 L CB 2.047 44.055 42.059 -0.086 0.000 1.265 612 L HN 0.797 nan 8.230 nan 0.000 0.403 613 D N 6.577 126.957 120.400 -0.035 0.000 2.349 613 D HA 0.507 5.148 4.640 0.002 0.000 0.232 613 D C -0.304 175.985 176.300 -0.018 0.000 1.071 613 D CA 0.069 54.054 54.000 -0.023 0.000 0.832 613 D CB 2.207 42.995 40.800 -0.020 0.000 1.086 613 D HN 0.347 nan 8.370 nan 0.000 0.504 614 I N 0.865 121.426 120.570 -0.015 0.000 2.436 614 I HA 0.105 4.276 4.170 0.002 0.000 0.289 614 I C -0.297 175.815 176.117 -0.009 0.000 1.010 614 I CA -0.860 60.433 61.300 -0.010 0.000 1.098 614 I CB 1.679 39.674 38.000 -0.007 0.000 1.266 614 I HN 0.128 nan 8.210 nan 0.000 0.434 615 D N 5.685 126.079 120.400 -0.009 0.000 2.894 615 D HA -0.174 4.467 4.640 0.002 0.000 0.216 615 D C 1.245 177.541 176.300 -0.006 0.000 1.245 615 D CA 1.902 55.897 54.000 -0.008 0.000 0.728 615 D CB -0.545 40.252 40.800 -0.005 0.000 0.924 615 D HN 1.091 nan 8.370 nan 0.000 0.395 616 G N -1.693 107.102 108.800 -0.008 0.000 2.353 616 G HA2 -0.366 3.595 3.960 0.002 0.000 0.258 616 G HA3 -0.366 3.595 3.960 0.002 0.000 0.258 616 G C 0.591 175.488 174.900 -0.005 0.000 1.013 616 G CA 0.334 45.430 45.100 -0.006 0.000 0.622 616 G HN 0.670 nan 8.290 nan 0.000 0.535 617 V N 1.410 121.321 119.914 -0.005 0.000 2.607 617 V HA 0.597 4.718 4.120 0.002 0.000 0.289 617 V C 0.776 176.865 176.094 -0.008 0.000 1.053 617 V CA -0.189 62.109 62.300 -0.003 0.000 0.996 617 V CB 1.644 33.467 31.823 -0.000 0.000 0.995 617 V HN 0.554 nan 8.190 nan 0.000 0.476 618 R N 3.849 124.344 120.500 -0.008 0.000 2.343 618 R HA 0.473 4.814 4.340 0.002 0.000 0.320 618 R C -0.920 175.370 176.300 -0.016 0.000 0.956 618 R CA -0.740 55.350 56.100 -0.016 0.000 0.836 618 R CB 0.870 31.162 30.300 -0.015 0.000 1.151 618 R HN 0.560 nan 8.270 nan 0.000 0.450 619 K N 5.673 126.056 120.400 -0.030 0.000 2.156 619 K HA 0.394 4.715 4.320 0.002 0.000 0.254 619 K C 0.122 176.686 176.600 -0.060 0.000 0.950 619 K CA -0.714 55.556 56.287 -0.028 0.000 0.849 619 K CB 1.555 34.039 32.500 -0.028 0.000 1.100 619 K HN 0.704 nan 8.250 nan 0.000 0.434 620 I N -1.347 119.201 120.570 -0.037 0.000 2.603 620 I HA 0.610 4.781 4.170 0.002 0.000 0.300 620 I C -0.643 175.412 176.117 -0.103 0.000 1.017 620 I CA -1.077 60.163 61.300 -0.100 0.000 1.098 620 I CB 1.487 39.509 38.000 0.036 0.000 1.279 620 I HN 0.396 nan 8.210 nan 0.000 0.437 621 I N 4.610 124.997 120.570 -0.306 0.000 2.534 621 I HA 0.428 4.599 4.170 0.002 0.000 0.288 621 I C -1.416 174.526 176.117 -0.291 0.000 1.077 621 I CA -0.296 60.888 61.300 -0.194 0.000 1.051 621 I CB 2.100 39.978 38.000 -0.203 0.000 1.234 621 I HN 0.451 nan 8.210 nan 0.000 0.425 622 F N 4.340 124.309 119.950 0.033 0.000 2.467 622 F HA 0.659 5.187 4.527 0.001 0.000 0.336 622 F C 0.354 176.160 175.800 0.011 0.000 1.123 622 F CA -0.687 57.352 58.000 0.064 0.000 0.964 622 F CB 2.017 41.081 39.000 0.108 0.000 1.136 622 F HN 0.415 nan 8.300 nan 0.000 0.447 623 A N 5.796 128.694 122.820 0.129 0.000 2.273 623 A HA 0.756 5.077 4.320 0.002 0.000 0.320 623 A C -0.701 176.946 177.584 0.104 0.000 1.358 623 A CA -0.494 51.587 52.037 0.074 0.000 0.910 623 A CB 0.113 19.106 19.000 -0.012 0.000 1.159 623 A HN 0.794 nan 8.150 nan 0.000 0.526 624 L N 3.014 124.305 121.223 0.114 0.000 2.387 624 L HA 0.451 4.792 4.340 0.002 0.000 0.266 624 L C -2.064 174.851 176.870 0.076 0.000 1.059 624 L CA -2.304 52.602 54.840 0.111 0.000 0.801 624 L CB 1.196 43.317 42.059 0.104 0.000 1.223 624 L HN 0.392 nan 8.230 nan 0.000 0.456 625 P HA 0.058 nan 4.420 nan 0.000 0.274 625 P C 0.286 177.615 177.300 0.048 0.000 1.260 625 P CA -0.161 62.974 63.100 0.058 0.000 0.793 625 P CB 0.530 32.266 31.700 0.061 0.000 1.048 626 G N -0.862 107.962 108.800 0.040 0.000 2.921 626 G HA2 -0.032 3.929 3.960 0.002 0.000 0.213 626 G HA3 -0.032 3.929 3.960 0.002 0.000 0.213 626 G C 0.494 175.412 174.900 0.030 0.000 1.143 626 G CA 0.078 45.198 45.100 0.033 0.000 0.764 626 G HN 0.530 nan 8.290 nan 0.000 0.542 627 N N 1.224 119.944 118.700 0.033 0.000 2.411 627 N HA 0.115 4.856 4.740 0.002 0.000 0.261 627 N C -1.235 174.292 175.510 0.028 0.000 1.248 627 N CA -0.890 52.178 53.050 0.030 0.000 0.885 627 N CB 1.646 40.153 38.487 0.032 0.000 1.062 627 N HN -0.113 nan 8.380 nan 0.000 0.471 628 P HA -0.143 nan 4.420 nan 0.000 0.217 628 P C 0.990 178.304 177.300 0.024 0.000 1.150 628 P CA 0.713 63.826 63.100 0.022 0.000 0.832 628 P CB 0.244 31.955 31.700 0.019 0.000 0.787 629 V N -0.515 119.415 119.914 0.027 0.000 2.759 629 V HA -0.151 3.970 4.120 0.002 0.000 0.256 629 V C 2.193 178.304 176.094 0.028 0.000 1.080 629 V CA 1.932 64.251 62.300 0.032 0.000 1.101 629 V CB -1.353 30.495 31.823 0.042 0.000 0.698 629 V HN 0.162 nan 8.190 nan 0.000 0.477 630 S N 0.314 116.032 115.700 0.028 0.000 2.406 630 S HA -0.040 4.431 4.470 0.002 0.000 0.228 630 S C 2.255 176.869 174.600 0.023 0.000 1.020 630 S CA 1.069 59.285 58.200 0.028 0.000 0.965 630 S CB -0.264 62.960 63.200 0.040 0.000 0.798 630 S HN 0.648 nan 8.310 nan 0.000 0.488 631 A N 1.642 124.476 122.820 0.023 0.000 1.841 631 A HA -0.102 4.219 4.320 0.002 0.000 0.216 631 A C 2.326 179.911 177.584 0.002 0.000 1.199 631 A CA 1.895 53.943 52.037 0.018 0.000 0.621 631 A CB -1.206 17.805 19.000 0.018 0.000 0.835 631 A HN 0.322 nan 8.150 nan 0.000 0.445 632 V N -0.395 119.519 119.914 0.001 0.000 2.392 632 V HA -0.238 3.883 4.120 0.002 0.000 0.249 632 V C 2.579 178.653 176.094 -0.033 0.000 1.059 632 V CA 1.970 64.265 62.300 -0.008 0.000 1.051 632 V CB -0.764 31.063 31.823 0.007 0.000 0.658 632 V HN 0.378 nan 8.190 nan 0.000 0.455 633 V N 0.778 120.669 119.914 -0.038 0.000 2.270 633 V HA -0.257 3.864 4.120 0.002 0.000 0.245 633 V C 2.827 178.819 176.094 -0.170 0.000 1.043 633 V CA 2.655 64.898 62.300 -0.095 0.000 1.014 633 V CB -1.116 30.658 31.823 -0.080 0.000 0.645 633 V HN 0.834 nan 8.190 nan 0.000 0.447 634 T N -2.527 111.974 114.554 -0.090 0.000 2.737 634 T HA -0.278 4.073 4.350 0.002 0.000 0.265 634 T C 2.028 176.707 174.700 -0.036 0.000 1.038 634 T CA 1.634 63.727 62.100 -0.012 0.000 1.144 634 T CB -1.185 67.783 68.868 0.166 0.000 0.866 634 T HN 0.470 nan 8.240 nan 0.000 0.434 635 C N 2.329 121.593 119.300 -0.061 0.000 2.413 635 C HA -0.121 4.340 4.460 0.002 0.000 0.277 635 C C 2.705 177.605 174.990 -0.150 0.000 1.228 635 C CA 1.520 60.466 59.018 -0.121 0.000 1.731 635 C CB -1.949 25.739 27.740 -0.086 0.000 2.042 635 C HN 0.706 nan 8.230 nan 0.000 0.468 636 N N 0.090 118.712 118.700 -0.130 0.000 2.120 636 N HA -0.075 4.666 4.740 0.002 0.000 0.188 636 N C 1.624 177.012 175.510 -0.203 0.000 1.024 636 N CA 1.537 54.507 53.050 -0.133 0.000 0.852 636 N CB -0.214 38.221 38.487 -0.086 0.000 1.003 636 N HN 0.514 nan 8.380 nan 0.000 0.424 637 L N -1.333 119.680 121.223 -0.351 0.000 2.109 637 L HA -0.023 4.318 4.340 0.002 0.000 0.207 637 L C 1.080 177.646 176.870 -0.507 0.000 1.086 637 L CA 1.110 55.592 54.840 -0.598 0.000 0.760 637 L CB -0.073 41.343 42.059 -1.071 0.000 0.910 637 L HN 0.211 nan 8.230 nan 0.000 0.437 638 F N -3.160 116.764 119.950 -0.045 0.000 2.619 638 F HA 0.066 4.594 4.527 0.001 0.000 0.281 638 F C 1.982 177.659 175.800 -0.206 0.000 1.065 638 F CA -0.107 57.898 58.000 0.007 0.000 1.304 638 F CB 0.055 39.124 39.000 0.116 0.000 1.059 638 F HN -0.324 nan 8.300 nan 0.000 0.648 639 V N -0.278 119.466 119.914 -0.283 0.000 2.256 639 V HA -0.173 3.948 4.120 0.002 0.000 0.240 639 V C 2.228 178.164 176.094 -0.263 0.000 1.036 639 V CA 1.351 63.319 62.300 -0.555 0.000 1.008 639 V CB -0.590 30.864 31.823 -0.615 0.000 0.648 639 V HN 0.092 nan 8.190 nan 0.000 0.453 640 V N 0.840 120.621 119.914 -0.220 0.000 2.278 640 V HA -0.214 3.907 4.120 0.002 0.000 0.251 640 V C 0.092 176.123 176.094 -0.104 0.000 1.062 640 V CA 2.873 65.043 62.300 -0.218 0.000 1.038 640 V CB -1.840 29.793 31.823 -0.316 0.000 0.646 640 V HN 0.504 nan 8.190 nan 0.000 0.447 641 P HA -0.155 nan 4.420 nan 0.000 0.215 641 P C 1.684 178.978 177.300 -0.010 0.000 1.153 641 P CA 2.019 65.161 63.100 0.069 0.000 0.853 641 P CB -0.177 31.700 31.700 0.295 0.000 0.788 642 A N -0.246 122.563 122.820 -0.018 0.000 1.883 642 A HA -0.185 4.136 4.320 0.002 0.000 0.217 642 A C 2.220 179.758 177.584 -0.076 0.000 1.186 642 A CA 1.616 53.648 52.037 -0.009 0.000 0.624 642 A CB -1.718 17.378 19.000 0.159 0.000 0.822 642 A HN 0.109 nan 8.150 nan 0.000 0.444 643 L N -1.323 119.802 121.223 -0.164 0.000 2.083 643 L HA -0.202 4.139 4.340 0.002 0.000 0.209 643 L C 2.838 179.510 176.870 -0.330 0.000 1.083 643 L CA 1.568 56.185 54.840 -0.371 0.000 0.752 643 L CB -0.558 41.124 42.059 -0.627 0.000 0.899 643 L HN 0.366 nan 8.230 nan 0.000 0.433 644 R N 0.251 120.666 120.500 -0.142 0.000 2.092 644 R HA -0.162 4.179 4.340 0.002 0.000 0.231 644 R C 2.346 178.617 176.300 -0.049 0.000 1.119 644 R CA 1.199 57.275 56.100 -0.040 0.000 0.970 644 R CB -0.170 30.138 30.300 0.014 0.000 0.864 644 R HN 0.254 nan 8.270 nan 0.000 0.440 645 K N 0.695 121.063 120.400 -0.053 0.000 2.097 645 K HA -0.087 4.234 4.320 0.002 0.000 0.205 645 K C 2.039 178.618 176.600 -0.035 0.000 1.050 645 K CA 1.209 57.471 56.287 -0.040 0.000 0.938 645 K CB 0.031 32.502 32.500 -0.047 0.000 0.718 645 K HN 0.067 nan 8.250 nan 0.000 0.442 646 M N 0.977 120.541 119.600 -0.060 0.000 2.213 646 M HA -0.188 4.293 4.480 0.002 0.000 0.263 646 M C 1.559 177.852 176.300 -0.012 0.000 1.062 646 M CA 1.674 56.944 55.300 -0.049 0.000 1.105 646 M CB 0.132 32.679 32.600 -0.090 0.000 1.385 646 M HN 0.244 nan 8.290 nan 0.000 0.417 647 Q N -0.978 118.820 119.800 -0.004 0.000 2.247 647 Q HA 0.269 4.610 4.340 0.002 0.000 0.205 647 Q C 0.770 176.850 176.000 0.134 0.000 0.896 647 Q CA 0.532 56.427 55.803 0.154 0.000 0.950 647 Q CB 0.053 28.994 28.738 0.339 0.000 1.054 647 Q HN 0.479 nan 8.270 nan 0.000 0.482 648 G N 0.884 109.718 108.800 0.056 0.000 2.141 648 G HA2 -0.259 3.702 3.960 0.002 0.000 0.242 648 G HA3 -0.259 3.702 3.960 0.002 0.000 0.242 648 G C -0.005 174.901 174.900 0.010 0.000 0.982 648 G CA -0.004 45.118 45.100 0.038 0.000 0.662 648 G HN 0.457 nan 8.290 nan 0.000 0.527 649 I N 1.250 121.802 120.570 -0.030 0.000 2.471 649 I HA 0.160 4.331 4.170 0.002 0.000 0.286 649 I C 2.084 178.185 176.117 -0.026 0.000 1.079 649 I CA -0.544 60.709 61.300 -0.079 0.000 1.398 649 I CB 0.822 38.717 38.000 -0.175 0.000 1.403 649 I HN 0.027 nan 8.210 nan 0.000 0.530 650 L N 4.082 125.302 121.223 -0.004 0.000 2.017 650 L HA -0.120 4.221 4.340 0.002 0.000 0.208 650 L C 0.929 177.807 176.870 0.014 0.000 1.073 650 L CA 1.321 56.166 54.840 0.010 0.000 0.745 650 L CB -0.279 41.792 42.059 0.020 0.000 0.894 650 L HN 0.649 nan 8.230 nan 0.000 0.432 651 D N 0.135 120.548 120.400 0.023 0.000 2.477 651 D HA 0.147 4.788 4.640 0.002 0.000 0.239 651 D C -1.744 174.583 176.300 0.045 0.000 1.102 651 D CA -2.219 51.805 54.000 0.040 0.000 0.901 651 D CB 1.072 41.902 40.800 0.050 0.000 1.026 651 D HN -0.005 nan 8.370 nan 0.000 0.515 652 P HA 0.083 nan 4.420 nan 0.000 0.249 652 P C 0.074 177.453 177.300 0.133 0.000 1.229 652 P CA -0.169 62.965 63.100 0.056 0.000 0.788 652 P CB 0.325 32.037 31.700 0.020 0.000 1.072 653 R N 2.005 122.615 120.500 0.184 0.000 2.679 653 R HA 0.189 4.530 4.340 0.002 0.000 0.268 653 R C -1.685 174.686 176.300 0.118 0.000 1.044 653 R CA -1.170 55.085 56.100 0.258 0.000 1.105 653 R CB -0.528 29.907 30.300 0.224 0.000 0.989 653 R HN 0.225 nan 8.270 nan 0.000 0.447 654 P HA 0.037 nan 4.420 nan 0.000 0.274 654 P C -0.666 176.645 177.300 0.017 0.000 1.256 654 P CA -0.291 62.824 63.100 0.025 0.000 0.795 654 P CB 0.551 32.230 31.700 -0.037 0.000 1.038 655 T N 1.471 116.045 114.554 0.033 0.000 2.771 655 T HA 0.448 4.799 4.350 0.002 0.000 0.291 655 T C 0.350 175.063 174.700 0.021 0.000 0.954 655 T CA -0.129 61.992 62.100 0.035 0.000 1.045 655 T CB -0.151 68.749 68.868 0.055 0.000 0.917 655 T HN 0.197 nan 8.240 nan 0.000 0.484 656 I N 5.347 125.923 120.570 0.010 0.000 2.406 656 I HA 0.531 4.703 4.170 0.002 0.000 0.290 656 I C 0.117 176.241 176.117 0.012 0.000 0.999 656 I CA -0.999 60.301 61.300 -0.001 0.000 1.124 656 I CB 1.307 39.290 38.000 -0.028 0.000 1.289 656 I HN 0.584 nan 8.210 nan 0.000 0.441 657 I N 2.999 123.579 120.570 0.017 0.000 2.846 657 I HA 0.588 4.759 4.170 0.002 0.000 0.307 657 I C -0.800 175.310 176.117 -0.011 0.000 1.053 657 I CA -0.998 60.317 61.300 0.025 0.000 1.050 657 I CB 2.121 40.166 38.000 0.076 0.000 1.239 657 I HN 0.326 nan 8.210 nan 0.000 0.439 658 K N 3.266 123.655 120.400 -0.018 0.000 2.143 658 K HA 0.795 5.116 4.320 0.002 0.000 0.272 658 K C -0.479 176.058 176.600 -0.105 0.000 1.001 658 K CA -0.378 55.874 56.287 -0.057 0.000 0.915 658 K CB 1.745 34.215 32.500 -0.050 0.000 1.047 658 K HN 0.899 nan 8.250 nan 0.000 0.458 659 A N 2.685 125.412 122.820 -0.155 0.000 2.568 659 A HA 0.693 5.015 4.320 0.002 0.000 0.291 659 A C -1.120 176.294 177.584 -0.282 0.000 1.159 659 A CA -0.908 50.978 52.037 -0.252 0.000 0.679 659 A CB 1.319 20.171 19.000 -0.246 0.000 1.285 659 A HN 0.642 nan 8.150 nan 0.000 0.428 660 R N 0.033 120.278 120.500 -0.424 0.000 2.778 660 R HA 0.616 4.958 4.340 0.002 0.000 0.277 660 R C -1.223 174.973 176.300 -0.173 0.000 0.977 660 R CA -0.739 55.098 56.100 -0.438 0.000 0.950 660 R CB 1.171 30.917 30.300 -0.923 0.000 1.165 660 R HN 0.567 nan 8.270 nan 0.000 0.474 661 L N 1.831 123.031 121.223 -0.039 0.000 2.418 661 L HA 0.043 4.384 4.340 0.002 0.000 0.274 661 L C 1.163 178.215 176.870 0.304 0.000 1.135 661 L CA 0.133 55.029 54.840 0.094 0.000 0.870 661 L CB 1.202 43.288 42.059 0.046 0.000 1.154 661 L HN 0.782 nan 8.230 nan 0.000 0.462 662 S N 1.580 117.453 115.700 0.289 0.000 2.469 662 S HA -0.069 4.402 4.470 0.002 0.000 0.238 662 S C 0.357 174.991 174.600 0.056 0.000 0.998 662 S CA 0.508 58.822 58.200 0.189 0.000 0.957 662 S CB -0.405 62.824 63.200 0.047 0.000 0.764 662 S HN 0.846 nan 8.310 nan 0.000 0.514 663 C N -1.034 118.296 119.300 0.049 0.000 3.275 663 C HA 0.514 4.975 4.460 0.002 0.000 0.340 663 C C -1.512 173.461 174.990 -0.029 0.000 1.366 663 C CA -1.891 57.127 59.018 -0.001 0.000 1.227 663 C CB 0.291 28.007 27.740 -0.041 0.000 1.512 663 C HN 0.076 nan 8.230 nan 0.000 0.461 664 D N 0.917 121.277 120.400 -0.066 0.000 2.478 664 D HA 0.405 5.046 4.640 0.002 0.000 0.234 664 D C 0.204 176.428 176.300 -0.126 0.000 1.154 664 D CA 0.677 54.596 54.000 -0.137 0.000 0.874 664 D CB 0.826 41.508 40.800 -0.198 0.000 1.198 664 D HN 1.373 nan 8.370 nan 0.000 0.455 665 V N -1.690 118.137 119.914 -0.144 0.000 2.777 665 V HA 0.449 4.570 4.120 0.002 0.000 0.306 665 V C -0.408 175.612 176.094 -0.124 0.000 1.112 665 V CA -1.121 61.111 62.300 -0.114 0.000 0.917 665 V CB 1.739 33.519 31.823 -0.071 0.000 1.018 665 V HN 0.296 nan 8.190 nan 0.000 0.426 666 K N 3.363 123.703 120.400 -0.099 0.000 2.202 666 K HA 0.590 4.911 4.320 0.002 0.000 0.264 666 K C -0.875 175.691 176.600 -0.058 0.000 1.010 666 K CA -0.605 55.628 56.287 -0.090 0.000 0.940 666 K CB 1.008 33.466 32.500 -0.069 0.000 0.983 666 K HN 0.501 nan 8.250 nan 0.000 0.475 667 L N 1.572 122.754 121.223 -0.069 0.000 2.360 667 L HA 0.257 4.598 4.340 0.002 0.000 0.271 667 L C 0.142 176.996 176.870 -0.025 0.000 1.057 667 L CA -0.033 54.778 54.840 -0.048 0.000 0.803 667 L CB 1.093 43.112 42.059 -0.066 0.000 1.207 667 L HN 0.668 nan 8.230 nan 0.000 0.445 668 D N 2.319 122.703 120.400 -0.027 0.000 2.252 668 D HA 0.296 4.937 4.640 0.002 0.000 0.245 668 D C -2.022 174.260 176.300 -0.030 0.000 1.009 668 D CA -1.831 52.152 54.000 -0.027 0.000 0.870 668 D CB 2.835 43.610 40.800 -0.041 0.000 1.251 668 D HN 0.193 nan 8.370 nan 0.000 0.460 669 P HA -0.132 nan 4.420 nan 0.000 0.218 669 P C -0.118 177.154 177.300 -0.047 0.000 1.150 669 P CA 1.367 64.483 63.100 0.027 0.000 0.841 669 P CB 0.193 31.924 31.700 0.051 0.000 0.784 670 R N -0.643 119.710 120.500 -0.245 0.000 2.720 670 R HA 0.433 4.774 4.340 0.002 0.000 0.272 670 R C -2.525 173.558 176.300 -0.363 0.000 0.991 670 R CA -2.697 53.004 56.100 -0.666 0.000 1.010 670 R CB -0.207 29.606 30.300 -0.812 0.000 1.141 670 R HN -0.072 nan 8.270 nan 0.000 0.494 671 P HA -0.002 nan 4.420 nan 0.000 0.267 671 P C -0.946 176.225 177.300 -0.215 0.000 1.205 671 P CA 0.245 63.229 63.100 -0.195 0.000 0.765 671 P CB 0.789 32.439 31.700 -0.082 0.000 0.828 672 E N 2.250 122.240 120.200 -0.350 0.000 2.221 672 E HA 0.435 4.786 4.350 0.002 0.000 0.268 672 E C -1.305 174.863 176.600 -0.719 0.000 0.933 672 E CA -0.737 55.436 56.400 -0.378 0.000 0.809 672 E CB 0.947 30.429 29.700 -0.364 0.000 1.190 672 E HN 0.313 nan 8.360 nan 0.000 0.406 673 Y N 1.197 121.242 120.300 -0.425 0.000 2.361 673 Y HA 0.367 4.918 4.550 0.002 0.000 0.337 673 Y C -0.752 174.915 175.900 -0.388 0.000 0.965 673 Y CA -0.643 57.260 58.100 -0.329 0.000 1.091 673 Y CB 1.655 39.993 38.460 -0.203 0.000 1.182 673 Y HN 0.513 nan 8.280 nan 0.000 0.450 674 H N 1.221 120.311 119.070 0.034 0.000 2.600 674 H HA 0.538 5.095 4.556 0.001 0.000 0.357 674 H C -0.500 174.840 175.328 0.020 0.000 1.106 674 H CA -1.303 54.755 56.048 0.018 0.000 1.193 674 H CB 1.486 31.238 29.762 -0.017 0.000 1.594 674 H HN 0.513 nan 8.280 nan 0.000 0.526 675 R N 1.190 121.786 120.500 0.161 0.000 2.679 675 R HA 0.277 4.618 4.340 0.002 0.000 0.268 675 R C -0.532 175.811 176.300 0.073 0.000 1.044 675 R CA 0.378 56.532 56.100 0.090 0.000 1.105 675 R CB 0.143 30.480 30.300 0.063 0.000 0.989 675 R HN 0.732 nan 8.270 nan 0.000 0.447 676 C N -0.210 119.119 119.300 0.048 0.000 3.295 676 C HA 0.617 5.078 4.460 0.002 0.000 0.341 676 C C -0.839 174.165 174.990 0.024 0.000 1.418 676 C CA -1.191 57.845 59.018 0.029 0.000 1.240 676 C CB 0.602 28.359 27.740 0.028 0.000 1.562 676 C HN 0.739 nan 8.230 nan 0.000 0.457 677 I N 1.784 122.365 120.570 0.019 0.000 2.389 677 I HA 0.434 4.605 4.170 0.002 0.000 0.288 677 I C -0.581 175.544 176.117 0.013 0.000 0.999 677 I CA -0.437 60.876 61.300 0.022 0.000 1.129 677 I CB 1.472 39.484 38.000 0.021 0.000 1.288 677 I HN 0.534 nan 8.210 nan 0.000 0.444 678 L N 6.433 127.659 121.223 0.005 0.000 2.292 678 L HA 0.504 4.845 4.340 0.002 0.000 0.284 678 L C -0.289 176.548 176.870 -0.054 0.000 1.065 678 L CA 0.035 54.825 54.840 -0.083 0.000 0.806 678 L CB 1.327 43.320 42.059 -0.109 0.000 1.175 678 L HN 0.598 nan 8.230 nan 0.000 0.431 679 T N 1.196 115.669 114.554 -0.136 0.000 2.952 679 T HA 0.383 4.734 4.350 0.002 0.000 0.305 679 T C -1.068 173.607 174.700 -0.041 0.000 1.064 679 T CA -0.610 61.497 62.100 0.011 0.000 1.008 679 T CB 1.375 70.274 68.868 0.052 0.000 1.078 679 T HN 0.346 nan 8.240 nan 0.000 0.459 680 W N 2.755 124.091 121.300 0.060 0.000 2.433 680 W HA 0.350 5.012 4.660 0.003 0.000 0.315 680 W C 0.075 176.580 176.519 -0.024 0.000 1.087 680 W CA -0.505 56.906 57.345 0.110 0.000 1.205 680 W CB 0.884 30.382 29.460 0.063 0.000 1.288 680 W HN 0.560 nan 8.180 nan 0.000 0.504 681 H N 2.205 121.439 119.070 0.274 0.000 2.541 681 H HA 0.132 4.689 4.556 0.002 0.000 0.316 681 H C -0.059 175.386 175.328 0.195 0.000 1.043 681 H CA -0.629 55.508 56.048 0.148 0.000 1.232 681 H CB 0.957 30.808 29.762 0.148 0.000 1.406 681 H HN 0.397 nan 8.280 nan 0.000 0.469 682 H N 2.968 122.157 119.070 0.199 0.000 3.203 682 H HA -0.208 4.349 4.556 0.002 0.000 0.288 682 H C 0.389 175.810 175.328 0.155 0.000 0.908 682 H CA 0.236 56.372 56.048 0.147 0.000 1.389 682 H CB 0.362 30.180 29.762 0.094 0.000 1.294 682 H HN 0.688 nan 8.280 nan 0.000 0.559 683 Q N -0.111 119.852 119.800 0.272 0.000 2.481 683 Q HA -0.212 4.129 4.340 0.002 0.000 0.258 683 Q C -0.828 175.279 176.000 0.179 0.000 0.961 683 Q CA 1.331 57.241 55.803 0.179 0.000 1.121 683 Q CB -1.105 27.708 28.738 0.126 0.000 1.503 683 Q HN 0.713 nan 8.270 nan 0.000 0.544 684 E N 0.213 120.552 120.200 0.231 0.000 2.133 684 E HA 0.183 4.534 4.350 0.002 0.000 0.274 684 E C -1.382 175.335 176.600 0.194 0.000 0.930 684 E CA -1.671 54.848 56.400 0.198 0.000 0.770 684 E CB 1.131 30.980 29.700 0.248 0.000 1.104 684 E HN 0.022 nan 8.360 nan 0.000 0.403 685 P HA -0.127 nan 4.420 nan 0.000 0.215 685 P C 0.351 177.743 177.300 0.154 0.000 1.157 685 P CA 1.034 64.213 63.100 0.133 0.000 0.863 685 P CB 0.464 32.204 31.700 0.068 0.000 0.787 686 L N 1.150 122.371 121.223 -0.002 0.000 2.357 686 L HA 0.383 4.724 4.340 0.002 0.000 0.273 686 L C -2.068 174.586 176.870 -0.360 0.000 1.080 686 L CA -2.393 52.366 54.840 -0.135 0.000 0.803 686 L CB 0.813 42.722 42.059 -0.250 0.000 1.174 686 L HN -0.059 nan 8.230 nan 0.000 0.443 687 P HA 0.135 nan 4.420 nan 0.000 0.278 687 P C -1.602 175.345 177.300 -0.588 0.000 1.266 687 P CA -0.615 61.880 63.100 -1.008 0.000 0.807 687 P CB 0.575 31.073 31.700 -2.003 0.000 1.094 688 W N -0.073 121.018 121.300 -0.347 0.000 2.433 688 W HA 0.588 5.249 4.660 0.001 0.000 0.315 688 W C -0.095 176.314 176.519 -0.183 0.000 1.087 688 W CA -0.457 56.770 57.345 -0.196 0.000 1.205 688 W CB 1.198 30.589 29.460 -0.114 0.000 1.288 688 W HN 0.307 nan 8.180 nan 0.000 0.504 689 A N 4.141 127.005 122.820 0.073 0.000 2.341 689 A HA 0.406 4.727 4.320 0.002 0.000 0.326 689 A C -0.323 177.301 177.584 0.067 0.000 1.402 689 A CA -0.714 51.338 52.037 0.024 0.000 0.957 689 A CB 0.178 19.165 19.000 -0.022 0.000 1.151 689 A HN 0.562 nan 8.150 nan 0.000 0.533 690 Q N 1.951 121.781 119.800 0.051 0.000 2.296 690 Q HA 0.274 4.615 4.340 0.002 0.000 0.257 690 Q C 0.223 176.223 176.000 0.001 0.000 0.942 690 Q CA -0.165 55.653 55.803 0.025 0.000 0.939 690 Q CB 1.563 30.309 28.738 0.014 0.000 1.198 690 Q HN 0.655 nan 8.270 nan 0.000 0.429 691 S N 1.520 117.205 115.700 -0.024 0.000 2.589 691 S HA 0.152 4.623 4.470 0.002 0.000 0.265 691 S C 0.576 175.149 174.600 -0.046 0.000 1.342 691 S CA 0.119 58.289 58.200 -0.050 0.000 1.005 691 S CB 0.386 63.504 63.200 -0.138 0.000 0.909 691 S HN 0.695 nan 8.310 nan 0.000 0.555 692 T N 0.013 114.543 114.554 -0.039 0.000 3.355 692 T HA 0.610 4.962 4.350 0.002 0.000 0.276 692 T C 0.501 175.179 174.700 -0.037 0.000 1.003 692 T CA 0.153 62.236 62.100 -0.028 0.000 0.943 692 T CB -0.566 68.300 68.868 -0.003 0.000 1.158 692 T HN 1.439 nan 8.240 nan 0.000 0.513 693 G N 1.745 110.498 108.800 -0.079 0.000 2.592 693 G HA2 -0.136 3.825 3.960 0.002 0.000 0.684 693 G HA3 -0.136 3.825 3.960 0.002 0.000 0.684 693 G C -0.155 174.682 174.900 -0.105 0.000 1.291 693 G CA -0.280 44.772 45.100 -0.080 0.000 0.891 693 G HN 0.302 nan 8.290 nan 0.000 0.544 694 N N -0.663 118.000 118.700 -0.062 0.000 2.428 694 N HA 0.187 4.928 4.740 0.002 0.000 0.181 694 N C 1.710 177.271 175.510 0.085 0.000 1.028 694 N CA 1.556 54.611 53.050 0.008 0.000 0.877 694 N CB 0.128 38.617 38.487 0.003 0.000 1.064 694 N HN 0.633 nan 8.380 nan 0.000 0.434 695 Q N -0.430 119.395 119.800 0.043 0.000 1.962 695 Q HA 0.208 4.549 4.340 0.002 0.000 0.152 695 Q C -0.788 175.226 176.000 0.024 0.000 0.582 695 Q CA 0.021 55.850 55.803 0.043 0.000 0.862 695 Q CB 0.100 28.863 28.738 0.041 0.000 1.048 695 Q HN 0.154 nan 8.270 nan 0.000 0.288 696 M N 3.962 123.571 119.600 0.015 0.000 2.621 696 M HA -0.202 4.279 4.480 0.002 0.000 0.511 696 M C 1.319 177.623 176.300 0.006 0.000 1.534 696 M CA 1.013 56.318 55.300 0.008 0.000 0.989 696 M CB -1.060 31.540 32.600 0.000 0.000 1.872 696 M HN 0.566 nan 8.290 nan 0.000 0.513 697 S N 2.665 118.370 115.700 0.009 0.000 3.746 697 S HA -0.302 4.169 4.470 0.002 0.000 0.538 697 S C 0.517 175.121 174.600 0.005 0.000 0.922 697 S CA 1.794 59.999 58.200 0.008 0.000 3.394 697 S CB -1.030 62.173 63.200 0.005 0.000 2.350 697 S HN 1.053 nan 8.310 nan 0.000 0.497 698 S N 0.965 116.666 115.700 0.001 0.000 2.474 698 S HA 0.799 5.270 4.470 0.002 0.000 0.321 698 S C 0.362 174.957 174.600 -0.008 0.000 1.080 698 S CA -1.054 57.144 58.200 -0.002 0.000 1.106 698 S CB 2.116 65.315 63.200 -0.002 0.000 0.984 698 S HN 0.548 nan 8.310 nan 0.000 0.464 699 R N 1.582 122.074 120.500 -0.012 0.000 2.076 699 R HA 0.372 4.713 4.340 0.002 0.000 0.203 699 R C 0.274 176.561 176.300 -0.023 0.000 1.229 699 R CA 0.213 56.301 56.100 -0.020 0.000 1.094 699 R CB -0.761 29.522 30.300 -0.027 0.000 0.991 699 R HN 0.713 nan 8.270 nan 0.000 0.471 700 L N 2.945 124.152 121.223 -0.026 0.000 2.259 700 L HA 0.369 4.711 4.340 0.002 0.000 0.288 700 L C -0.435 176.424 176.870 -0.019 0.000 1.051 700 L CA -0.092 54.732 54.840 -0.026 0.000 0.824 700 L CB 0.565 42.604 42.059 -0.034 0.000 1.206 700 L HN 0.058 nan 8.230 nan 0.000 0.429 701 M N 4.160 123.750 119.600 -0.017 0.000 2.188 701 M HA 0.209 4.690 4.480 0.002 0.000 0.354 701 M C 0.090 176.383 176.300 -0.012 0.000 1.342 701 M CA 0.425 55.717 55.300 -0.012 0.000 1.117 701 M CB 1.092 33.685 32.600 -0.012 0.000 1.670 701 M HN 0.645 nan 8.290 nan 0.000 0.466 702 S N 2.291 117.987 115.700 -0.008 0.000 2.599 702 S HA 0.563 5.034 4.470 0.002 0.000 0.287 702 S C 0.417 175.014 174.600 -0.005 0.000 1.105 702 S CA -0.781 57.414 58.200 -0.007 0.000 0.899 702 S CB 1.398 64.595 63.200 -0.004 0.000 1.100 702 S HN 0.759 nan 8.310 nan 0.000 0.482 703 M N 2.106 121.703 119.600 -0.005 0.000 2.568 703 M HA 0.265 4.746 4.480 0.002 0.000 0.226 703 M C 0.358 176.658 176.300 -0.001 0.000 1.148 703 M CA 0.395 55.693 55.300 -0.004 0.000 1.007 703 M CB -1.296 31.301 32.600 -0.006 0.000 1.651 703 M HN 0.477 nan 8.290 nan 0.000 0.488 704 R N -0.200 120.301 120.500 0.001 0.000 2.574 704 R HA 0.395 4.736 4.340 0.002 0.000 0.288 704 R C -0.607 175.699 176.300 0.009 0.000 1.004 704 R CA -0.110 55.994 56.100 0.006 0.000 0.895 704 R CB 1.596 31.901 30.300 0.008 0.000 1.191 704 R HN -0.002 nan 8.270 nan 0.000 0.444 705 S N 1.866 117.572 115.700 0.011 0.000 2.573 705 S HA 0.236 4.707 4.470 0.002 0.000 0.277 705 S C 0.049 174.660 174.600 0.019 0.000 1.346 705 S CA -0.135 58.073 58.200 0.013 0.000 1.034 705 S CB 1.027 64.234 63.200 0.012 0.000 0.879 705 S HN 0.716 nan 8.310 nan 0.000 0.528 706 A N 1.793 124.626 122.820 0.021 0.000 2.511 706 A HA 0.192 4.513 4.320 0.002 0.000 0.242 706 A C 1.015 178.618 177.584 0.032 0.000 1.069 706 A CA -0.281 51.772 52.037 0.026 0.000 0.763 706 A CB -0.080 18.937 19.000 0.029 0.000 1.001 706 A HN 0.797 nan 8.150 nan 0.000 0.498 707 N N 0.448 119.170 118.700 0.037 0.000 2.407 707 N HA 0.217 4.958 4.740 0.002 0.000 0.182 707 N C 0.505 176.044 175.510 0.048 0.000 1.079 707 N CA 1.157 54.236 53.050 0.048 0.000 0.882 707 N CB 0.772 39.295 38.487 0.061 0.000 1.106 707 N HN 0.887 nan 8.380 nan 0.000 0.461 708 G N -0.611 108.213 108.800 0.040 0.000 2.687 708 G HA2 0.574 4.535 3.960 0.002 0.000 0.291 708 G HA3 0.574 4.535 3.960 0.002 0.000 0.291 708 G C -1.818 173.105 174.900 0.039 0.000 1.420 708 G CA -0.556 44.566 45.100 0.037 0.000 0.796 708 G HN 0.014 nan 8.290 nan 0.000 0.485 709 L N 0.990 122.237 121.223 0.039 0.000 2.294 709 L HA 0.392 4.733 4.340 0.002 0.000 0.283 709 L C -0.387 176.501 176.870 0.031 0.000 1.015 709 L CA -0.804 54.072 54.840 0.060 0.000 0.831 709 L CB 1.600 43.712 42.059 0.089 0.000 1.217 709 L HN 0.362 nan 8.230 nan 0.000 0.420 710 L N 4.534 125.772 121.223 0.024 0.000 2.453 710 L HA 0.198 4.539 4.340 0.002 0.000 0.272 710 L C -0.111 176.665 176.870 -0.157 0.000 1.182 710 L CA 0.976 55.800 54.840 -0.026 0.000 0.858 710 L CB 0.591 42.681 42.059 0.051 0.000 1.120 710 L HN 0.554 nan 8.230 nan 0.000 0.474 711 M N 6.778 126.250 119.600 -0.213 0.000 2.065 711 M HA 0.345 4.826 4.480 0.002 0.000 0.308 711 M C -0.967 175.132 176.300 -0.335 0.000 0.939 711 M CA -0.208 54.836 55.300 -0.427 0.000 0.890 711 M CB 0.668 33.094 32.600 -0.290 0.000 1.383 711 M HN 0.408 nan 8.290 nan 0.000 0.381 712 L N 4.252 125.253 121.223 -0.370 0.000 2.399 712 L HA 0.586 4.927 4.340 0.002 0.000 0.266 712 L C -1.883 174.879 176.870 -0.180 0.000 1.114 712 L CA -1.782 52.935 54.840 -0.205 0.000 0.804 712 L CB 0.483 42.443 42.059 -0.165 0.000 1.146 712 L HN 0.300 nan 8.230 nan 0.000 0.451 713 P HA 0.335 nan 4.420 nan 0.000 0.279 713 P C -2.780 174.535 177.300 0.026 0.000 1.276 713 P CA -1.916 61.194 63.100 0.016 0.000 0.801 713 P CB 0.220 32.009 31.700 0.148 0.000 1.127 714 P HA 0.197 nan 4.420 nan 0.000 0.276 714 P C -0.277 177.100 177.300 0.127 0.000 1.244 714 P CA -0.261 62.882 63.100 0.071 0.000 0.801 714 P CB 0.744 32.536 31.700 0.154 0.000 1.006 715 K N 0.633 121.088 120.400 0.093 0.000 2.295 715 K HA 0.326 4.647 4.320 0.002 0.000 0.270 715 K C -0.365 176.311 176.600 0.128 0.000 1.011 715 K CA 0.111 56.458 56.287 0.099 0.000 0.953 715 K CB 0.218 32.748 32.500 0.050 0.000 0.956 715 K HN 0.419 nan 8.250 nan 0.000 0.477 716 T N 2.489 117.128 114.554 0.142 0.000 2.887 716 T HA 0.098 4.449 4.350 0.002 0.000 0.292 716 T C 0.384 175.143 174.700 0.098 0.000 1.087 716 T CA -0.756 61.419 62.100 0.125 0.000 1.009 716 T CB 1.533 70.491 68.868 0.150 0.000 1.203 716 T HN 0.625 nan 8.240 nan 0.000 0.518 717 E N 0.895 121.140 120.200 0.076 0.000 2.068 717 E HA -0.254 4.097 4.350 0.002 0.000 0.207 717 E C 2.109 178.750 176.600 0.069 0.000 1.032 717 E CA 2.260 58.696 56.400 0.060 0.000 0.839 717 E CB -0.034 29.694 29.700 0.047 0.000 0.758 717 E HN 0.632 nan 8.360 nan 0.000 0.457 718 Q N -1.555 118.299 119.800 0.091 0.000 2.339 718 Q HA 0.025 4.366 4.340 0.002 0.000 0.205 718 Q C 0.237 176.333 176.000 0.161 0.000 0.925 718 Q CA 0.718 56.583 55.803 0.104 0.000 0.898 718 Q CB -0.325 28.468 28.738 0.092 0.000 1.013 718 Q HN 0.347 nan 8.270 nan 0.000 0.504 719 Y N 1.260 121.572 120.300 0.021 0.000 2.691 719 Y HA 0.316 4.867 4.550 0.003 0.000 0.338 719 Y C 0.280 176.192 175.900 0.021 0.000 1.148 719 Y CA -0.597 57.516 58.100 0.022 0.000 1.430 719 Y CB 0.649 39.120 38.460 0.017 0.000 1.303 719 Y HN -0.125 nan 8.280 nan 0.000 0.499 720 V N 4.190 124.047 119.914 -0.095 0.000 3.431 720 V HA 0.049 4.170 4.120 0.002 0.000 0.253 720 V C 0.053 176.047 176.094 -0.166 0.000 1.184 720 V CA 0.998 63.245 62.300 -0.087 0.000 1.104 720 V CB 0.016 31.817 31.823 -0.036 0.000 0.799 720 V HN 0.768 nan 8.190 nan 0.000 0.462 721 E N -0.925 119.110 120.200 -0.275 0.000 2.429 721 E HA 0.472 4.823 4.350 0.002 0.000 0.280 721 E C -2.090 174.324 176.600 -0.310 0.000 1.068 721 E CA -0.910 55.331 56.400 -0.265 0.000 0.837 721 E CB 1.813 31.381 29.700 -0.220 0.000 1.357 721 E HN -0.065 nan 8.360 nan 0.000 0.455 722 L N 1.388 122.468 121.223 -0.239 0.000 2.346 722 L HA 0.426 4.767 4.340 0.002 0.000 0.274 722 L C -0.243 176.537 176.870 -0.150 0.000 1.007 722 L CA -0.571 54.188 54.840 -0.136 0.000 0.818 722 L CB 1.397 43.397 42.059 -0.098 0.000 1.284 722 L HN 0.533 nan 8.230 nan 0.000 0.424 723 H N 1.382 120.413 119.070 -0.064 0.000 2.483 723 H HA 0.230 4.787 4.556 0.002 0.000 0.338 723 H C -0.320 175.006 175.328 -0.002 0.000 1.152 723 H CA -0.832 55.197 56.048 -0.032 0.000 1.264 723 H CB 1.712 31.459 29.762 -0.025 0.000 1.510 723 H HN 0.413 nan 8.280 nan 0.000 0.530 724 K N 0.834 121.304 120.400 0.116 0.000 2.430 724 K HA 0.005 4.326 4.320 0.002 0.000 0.280 724 K C 0.681 177.391 176.600 0.182 0.000 1.063 724 K CA 1.016 57.383 56.287 0.135 0.000 1.071 724 K CB -0.181 32.380 32.500 0.101 0.000 0.899 724 K HN 0.975 nan 8.250 nan 0.000 0.473 725 G N 3.169 112.084 108.800 0.193 0.000 2.352 725 G HA2 -0.211 3.750 3.960 0.002 0.000 0.204 725 G HA3 -0.211 3.750 3.960 0.002 0.000 0.204 725 G C -0.230 174.632 174.900 -0.064 0.000 1.004 725 G CA -0.272 44.878 45.100 0.084 0.000 0.648 725 G HN 0.662 nan 8.290 nan 0.000 0.491 726 E N 0.330 120.527 120.200 -0.006 0.000 2.438 726 E HA 0.361 4.712 4.350 0.002 0.000 0.261 726 E C 0.098 176.650 176.600 -0.079 0.000 1.103 726 E CA 0.169 56.554 56.400 -0.025 0.000 0.959 726 E CB 1.422 31.137 29.700 0.026 0.000 0.958 726 E HN 0.151 nan 8.360 nan 0.000 0.447 727 V N 2.704 122.574 119.914 -0.073 0.000 2.432 727 V HA 0.202 4.323 4.120 0.002 0.000 0.275 727 V C 0.244 176.303 176.094 -0.059 0.000 1.043 727 V CA -0.348 61.895 62.300 -0.095 0.000 0.925 727 V CB 0.965 32.735 31.823 -0.090 0.000 0.985 727 V HN 0.438 nan 8.190 nan 0.000 0.466 728 V N 1.173 121.042 119.914 -0.075 0.000 3.074 728 V HA 0.698 4.819 4.120 0.002 0.000 0.314 728 V C -0.704 175.351 176.094 -0.065 0.000 1.117 728 V CA -1.080 61.185 62.300 -0.058 0.000 1.014 728 V CB 2.227 34.017 31.823 -0.055 0.000 1.057 728 V HN 0.625 nan 8.190 nan 0.000 0.438 729 D N 1.217 121.580 120.400 -0.062 0.000 2.302 729 D HA 0.615 5.256 4.640 0.002 0.000 0.248 729 D C -0.610 175.653 176.300 -0.061 0.000 1.094 729 D CA 0.129 54.093 54.000 -0.060 0.000 0.897 729 D CB 1.892 42.655 40.800 -0.062 0.000 1.200 729 D HN 0.517 nan 8.370 nan 0.000 0.429 730 V N 3.003 122.890 119.914 -0.045 0.000 2.569 730 V HA 0.250 4.371 4.120 0.002 0.000 0.301 730 V C -0.016 176.071 176.094 -0.011 0.000 1.044 730 V CA -0.832 61.450 62.300 -0.031 0.000 0.874 730 V CB 1.905 33.707 31.823 -0.035 0.000 1.002 730 V HN 0.482 nan 8.190 nan 0.000 0.424 731 M N 5.115 124.714 119.600 -0.003 0.000 2.211 731 M HA 0.543 5.024 4.480 0.002 0.000 0.356 731 M C -0.955 175.357 176.300 0.021 0.000 1.216 731 M CA -0.127 55.174 55.300 0.001 0.000 1.134 731 M CB 1.308 33.904 32.600 -0.007 0.000 1.564 731 M HN 0.460 nan 8.290 nan 0.000 0.463 732 V N 7.518 127.452 119.914 0.033 0.000 2.406 732 V HA 0.192 4.313 4.120 0.002 0.000 0.272 732 V C 0.810 176.938 176.094 0.056 0.000 1.043 732 V CA -0.150 62.183 62.300 0.054 0.000 0.915 732 V CB 0.875 32.742 31.823 0.073 0.000 0.988 732 V HN 0.950 nan 8.190 nan 0.000 0.466 733 I N 1.647 122.251 120.570 0.057 0.000 4.240 733 I HA 0.636 4.807 4.170 0.002 0.000 0.331 733 I C 0.615 176.768 176.117 0.061 0.000 1.381 733 I CA 0.029 61.371 61.300 0.070 0.000 1.136 733 I CB 0.771 38.803 38.000 0.053 0.000 1.137 733 I HN 0.590 nan 8.210 nan 0.000 0.411 734 G N 1.336 110.161 108.800 0.042 0.000 2.725 734 G HA2 0.459 4.420 3.960 0.002 0.000 0.288 734 G HA3 0.459 4.420 3.960 0.002 0.000 0.288 734 G C -1.417 173.492 174.900 0.015 0.000 1.399 734 G CA -0.991 44.118 45.100 0.014 0.000 0.859 734 G HN 0.186 nan 8.290 nan 0.000 0.479 735 R N -0.206 120.290 120.500 -0.006 0.000 2.590 735 R HA 0.397 4.738 4.340 0.002 0.000 0.274 735 R C -0.165 176.154 176.300 0.031 0.000 1.061 735 R CA -0.157 55.942 56.100 -0.001 0.000 1.081 735 R CB 0.204 30.490 30.300 -0.023 0.000 0.984 735 R HN 0.391 nan 8.270 nan 0.000 0.448 736 L N 0.000 121.248 121.223 0.042 0.000 2.949 736 L HA 0.000 4.341 4.340 0.002 0.000 0.249 736 L CA 0.000 54.889 54.840 0.081 0.000 0.813 736 L CB 0.000 42.132 42.059 0.122 0.000 0.961 736 L HN 0.000 nan 8.230 nan 0.000 0.502