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 2xxy_1_D DATA FIRST_RESID 431 DATA SEQUENCE RSLIVTTILE EPYVLFKKSD KPLYGNDRFE GYCIDLLREL STILGFTYEI DATA SEQUENCE RLVEDGKYGA QDXXXGQWNG MVRELIDHKA DLAVAPLAIT YVREKVIDFS DATA SEQUENCE KPFMTLGISI LYRKXXXXXX XXXXGXXXXX XXXXXTXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXPIDS ADDLAKQTKI DATA SEQUENCE EYGAVEDGAT MTFFKKSKIS TYDKMWAFMS SRRQSVLVKS NEEGIQRVLT DATA SEQUENCE SDYAFLMEST TIEFVTQRNC NLTQIGGLID SKGYGVGTPM GSPYRKKITI DATA SEQUENCE AILQLQEEGK LHMMKEKWW 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 431 R HA 0.000 nan 4.340 nan 0.000 0.208 431 R C 0.000 176.347 176.300 0.078 0.000 0.893 431 R CA 0.000 56.136 56.100 0.060 0.000 0.921 431 R CB 0.000 30.329 30.300 0.049 0.000 0.687 432 S N 1.742 117.475 115.700 0.054 0.000 2.552 432 S HA 0.506 4.976 4.470 0.000 0.000 0.314 432 S C -0.740 173.878 174.600 0.029 0.000 1.099 432 S CA -0.721 57.516 58.200 0.063 0.000 1.070 432 S CB 0.725 63.952 63.200 0.044 0.000 0.998 432 S HN 0.398 nan 8.310 nan 0.000 0.474 433 L N 5.089 126.325 121.223 0.021 0.000 2.331 433 L HA 0.405 4.745 4.340 0.000 0.000 0.278 433 L C -0.056 176.789 176.870 -0.041 0.000 1.106 433 L CA -0.698 54.079 54.840 -0.106 0.000 0.824 433 L CB 0.505 42.346 42.059 -0.363 0.000 1.142 433 L HN 0.502 nan 8.230 nan 0.000 0.443 434 I N 4.562 125.085 120.570 -0.079 0.000 2.363 434 I HA 0.119 4.289 4.170 0.000 0.000 0.292 434 I C 0.174 176.233 176.117 -0.096 0.000 1.075 434 I CA -0.102 61.168 61.300 -0.050 0.000 1.333 434 I CB 1.025 38.997 38.000 -0.048 0.000 1.415 434 I HN 0.203 nan 8.210 nan 0.000 0.502 435 V N 6.252 126.128 119.914 -0.064 0.000 2.333 435 V HA 0.204 4.325 4.120 0.000 0.000 0.274 435 V C 0.677 176.693 176.094 -0.129 0.000 1.028 435 V CA -0.413 61.811 62.300 -0.126 0.000 0.851 435 V CB 1.546 33.282 31.823 -0.144 0.000 1.000 435 V HN 0.796 nan 8.190 nan 0.000 0.456 436 T N 4.094 118.559 114.554 -0.150 0.000 2.910 436 T HA 0.562 4.913 4.350 0.000 0.000 0.293 436 T C -0.026 174.548 174.700 -0.210 0.000 1.015 436 T CA 0.342 62.346 62.100 -0.160 0.000 1.094 436 T CB 1.200 69.984 68.868 -0.140 0.000 0.968 436 T HN 0.945 nan 8.240 nan 0.000 0.521 437 T N 2.818 117.222 114.554 -0.249 0.000 2.649 437 T HA 0.667 5.017 4.350 0.000 0.000 0.305 437 T C -1.977 172.526 174.700 -0.328 0.000 1.409 437 T CA -0.572 61.343 62.100 -0.308 0.000 1.021 437 T CB 0.715 69.374 68.868 -0.350 0.000 1.726 437 T HN 0.689 nan 8.240 nan 0.000 0.475 438 I N 1.286 121.647 120.570 -0.348 0.000 2.785 438 I HA 0.435 4.606 4.170 0.000 0.000 0.293 438 I C -1.607 174.379 176.117 -0.218 0.000 1.446 438 I CA -1.014 60.115 61.300 -0.286 0.000 1.028 438 I CB 1.541 39.315 38.000 -0.376 0.000 1.349 438 I HN 0.529 nan 8.210 nan 0.000 0.438 439 L N 5.365 126.506 121.223 -0.138 0.000 2.513 439 L HA 0.326 4.666 4.340 0.000 0.000 0.272 439 L C -0.208 176.661 176.870 -0.001 0.000 1.187 439 L CA 0.766 55.559 54.840 -0.078 0.000 0.895 439 L CB -0.217 41.846 42.059 0.007 0.000 1.147 439 L HN 0.525 nan 8.230 nan 0.000 0.483 440 E N 2.212 122.412 120.200 -0.000 0.000 2.670 440 E HA 0.149 4.500 4.350 0.000 0.000 0.349 440 E C -1.005 175.605 176.600 0.016 0.000 0.918 440 E CA -0.270 56.167 56.400 0.063 0.000 0.774 440 E CB 0.618 30.394 29.700 0.127 0.000 1.409 440 E HN 0.546 nan 8.360 nan 0.000 0.397 441 E N 4.906 125.057 120.200 -0.081 0.000 2.415 441 E HA 0.074 4.424 4.350 0.000 0.000 0.263 441 E C -1.726 174.416 176.600 -0.763 0.000 0.995 441 E CA -1.301 54.904 56.400 -0.324 0.000 0.915 441 E CB 0.822 30.408 29.700 -0.190 0.000 0.951 441 E HN 0.290 nan 8.360 nan 0.000 0.449 442 P HA 0.089 nan 4.420 nan 0.000 0.259 442 P C -0.281 176.547 177.300 -0.786 0.000 1.530 442 P CA 0.139 62.703 63.100 -0.893 0.000 1.022 442 P CB 0.087 31.206 31.700 -0.967 0.000 1.514 443 Y N -0.429 119.618 120.300 -0.422 0.000 2.184 443 Y HA 0.038 4.588 4.550 0.001 0.000 0.290 443 Y C 1.227 176.928 175.900 -0.332 0.000 1.129 443 Y CA 0.862 58.793 58.100 -0.282 0.000 1.144 443 Y CB -0.059 38.307 38.460 -0.156 0.000 0.995 443 Y HN -0.251 nan 8.280 nan 0.000 0.513 444 V N 1.534 121.362 119.914 -0.144 0.000 2.851 444 V HA 0.490 4.610 4.120 0.000 0.000 0.307 444 V C -0.976 175.020 176.094 -0.162 0.000 1.129 444 V CA -1.141 61.033 62.300 -0.210 0.000 0.932 444 V CB 2.421 34.089 31.823 -0.260 0.000 1.024 444 V HN 0.120 nan 8.190 nan 0.000 0.426 445 L N 0.135 121.291 121.223 -0.112 0.000 2.653 445 L HA 0.694 5.034 4.340 0.000 0.000 0.257 445 L C -1.422 175.484 176.870 0.061 0.000 0.969 445 L CA -0.795 54.033 54.840 -0.021 0.000 0.869 445 L CB 1.858 43.929 42.059 0.021 0.000 1.439 445 L HN 0.420 nan 8.230 nan 0.000 0.414 446 F N 1.820 121.874 119.950 0.174 0.000 2.571 446 F HA 0.227 4.754 4.527 0.000 0.000 0.384 446 F C 1.164 176.992 175.800 0.048 0.000 1.058 446 F CA 0.333 58.382 58.000 0.081 0.000 1.200 446 F CB 0.442 39.455 39.000 0.023 0.000 1.077 446 F HN 0.491 nan 8.300 nan 0.000 0.558 447 K N 4.297 124.808 120.400 0.185 0.000 2.414 447 K HA 0.057 4.377 4.320 0.000 0.000 0.272 447 K C -0.060 176.604 176.600 0.107 0.000 0.993 447 K CA -0.331 56.037 56.287 0.136 0.000 0.964 447 K CB 0.498 33.054 32.500 0.094 0.000 0.925 447 K HN 0.508 nan 8.250 nan 0.000 0.487 448 K N 1.926 122.378 120.400 0.086 0.000 2.234 448 K HA 0.164 4.484 4.320 0.000 0.000 0.282 448 K C -0.405 176.206 176.600 0.019 0.000 1.039 448 K CA -0.287 56.028 56.287 0.045 0.000 0.928 448 K CB 1.619 34.147 32.500 0.046 0.000 1.039 448 K HN 0.512 nan 8.250 nan 0.000 0.470 449 S N 0.782 116.476 115.700 -0.010 0.000 2.565 449 S HA 0.127 4.597 4.470 0.000 0.000 0.269 449 S C -0.219 174.358 174.600 -0.038 0.000 1.153 449 S CA -0.664 57.522 58.200 -0.023 0.000 0.835 449 S CB 1.107 64.285 63.200 -0.037 0.000 1.122 449 S HN 0.702 nan 8.310 nan 0.000 0.462 450 D N 1.433 121.814 120.400 -0.032 0.000 2.194 450 D HA 0.084 4.724 4.640 0.000 0.000 0.204 450 D C -0.061 176.211 176.300 -0.047 0.000 0.964 450 D CA 0.967 54.947 54.000 -0.033 0.000 0.846 450 D CB -0.002 40.786 40.800 -0.021 0.000 0.962 450 D HN 0.196 nan 8.370 nan 0.000 0.490 451 K N 1.579 121.945 120.400 -0.056 0.000 2.240 451 K HA 0.352 4.672 4.320 0.000 0.000 0.271 451 K C -2.529 173.978 176.600 -0.154 0.000 1.018 451 K CA -2.428 53.815 56.287 -0.074 0.000 0.874 451 K CB 1.141 33.614 32.500 -0.045 0.000 1.098 451 K HN -0.024 nan 8.250 nan 0.000 0.458 452 P HA -0.064 nan 4.420 nan 0.000 0.255 452 P C -0.402 176.474 177.300 -0.706 0.000 1.161 452 P CA 0.505 63.373 63.100 -0.386 0.000 0.768 452 P CB 0.212 31.711 31.700 -0.335 0.000 0.746 453 L N 4.655 125.552 121.223 -0.544 0.000 2.334 453 L HA 0.364 4.704 4.340 0.000 0.000 0.277 453 L C 0.196 176.722 176.870 -0.572 0.000 1.075 453 L CA -0.660 53.892 54.840 -0.480 0.000 0.804 453 L CB 0.305 42.229 42.059 -0.224 0.000 1.174 453 L HN 0.329 nan 8.230 nan 0.000 0.438 454 Y N 0.483 120.758 120.300 -0.042 0.000 2.528 454 Y HA 0.647 5.197 4.550 0.000 0.000 0.335 454 Y C 1.040 176.917 175.900 -0.038 0.000 1.093 454 Y CA 0.065 58.143 58.100 -0.036 0.000 1.134 454 Y CB 1.416 39.863 38.460 -0.021 0.000 1.253 454 Y HN 0.818 nan 8.280 nan 0.000 0.478 455 G N 1.599 110.491 108.800 0.153 0.000 2.614 455 G HA2 -0.412 3.548 3.960 0.000 0.000 0.303 455 G HA3 -0.412 3.548 3.960 0.000 0.000 0.303 455 G C 0.740 175.676 174.900 0.059 0.000 1.270 455 G CA 0.727 45.889 45.100 0.104 0.000 0.988 455 G HN 0.694 nan 8.290 nan 0.000 0.551 456 N N 1.806 120.564 118.700 0.096 0.000 2.550 456 N HA 0.056 4.796 4.740 0.000 0.000 0.186 456 N C 1.429 176.995 175.510 0.093 0.000 1.110 456 N CA 1.321 54.475 53.050 0.173 0.000 0.912 456 N CB -0.164 38.419 38.487 0.160 0.000 0.968 456 N HN 0.505 nan 8.380 nan 0.000 0.448 457 D N 0.305 120.706 120.400 0.003 0.000 2.317 457 D HA -0.019 4.621 4.640 0.000 0.000 0.211 457 D C 1.599 177.834 176.300 -0.108 0.000 0.966 457 D CA 0.317 54.306 54.000 -0.018 0.000 0.876 457 D CB -0.037 40.754 40.800 -0.015 0.000 0.927 457 D HN 0.281 nan 8.370 nan 0.000 0.519 458 R N -0.316 120.005 120.500 -0.299 0.000 2.200 458 R HA -0.058 4.282 4.340 0.000 0.000 0.234 458 R C 0.063 176.045 176.300 -0.531 0.000 1.127 458 R CA 0.661 56.465 56.100 -0.494 0.000 0.989 458 R CB -0.063 29.730 30.300 -0.845 0.000 0.869 458 R HN 0.125 nan 8.270 nan 0.000 0.459 459 F N 0.260 120.211 119.950 0.003 0.000 2.508 459 F HA 0.316 4.843 4.527 0.000 0.000 0.325 459 F C 0.313 176.102 175.800 -0.017 0.000 1.090 459 F CA -1.378 56.577 58.000 -0.076 0.000 0.945 459 F CB 1.456 40.373 39.000 -0.139 0.000 1.156 459 F HN -0.056 nan 8.300 nan 0.000 0.463 460 E N 0.579 120.876 120.200 0.163 0.000 2.450 460 E HA 0.880 5.231 4.350 0.000 0.000 0.272 460 E C -0.656 175.836 176.600 -0.180 0.000 0.967 460 E CA -1.479 54.989 56.400 0.113 0.000 0.818 460 E CB 2.517 32.386 29.700 0.282 0.000 1.401 460 E HN 0.955 nan 8.360 nan 0.000 0.450 461 G N -0.567 107.846 108.800 -0.645 0.000 2.375 461 G HA2 -0.190 3.771 3.960 0.000 0.000 0.663 461 G HA3 -0.190 3.771 3.960 0.000 0.000 0.663 461 G C -0.439 173.687 174.900 -1.290 0.000 1.391 461 G CA -0.302 43.890 45.100 -1.513 0.000 0.949 461 G HN 0.677 nan 8.290 nan 0.000 0.646 462 Y N 0.096 119.356 120.300 -1.733 0.000 2.096 462 Y HA -0.284 4.267 4.550 0.001 0.000 0.278 462 Y C 2.999 178.697 175.900 -0.338 0.000 1.192 462 Y CA 3.326 60.955 58.100 -0.786 0.000 1.143 462 Y CB -0.404 37.855 38.460 -0.335 0.000 0.963 462 Y HN 0.645 nan 8.280 nan 0.000 0.505 463 C N -0.319 118.949 119.300 -0.054 0.000 2.457 463 C HA -0.124 4.337 4.460 0.000 0.000 0.278 463 C C 2.664 177.522 174.990 -0.221 0.000 1.309 463 C CA 0.527 59.483 59.018 -0.103 0.000 1.735 463 C CB -1.325 26.396 27.740 -0.032 0.000 1.992 463 C HN 0.603 nan 8.230 nan 0.000 0.493 464 I N 1.581 122.023 120.570 -0.213 0.000 2.179 464 I HA -0.148 4.022 4.170 0.000 0.000 0.242 464 I C 2.099 178.158 176.117 -0.097 0.000 1.088 464 I CA 1.780 62.999 61.300 -0.136 0.000 1.357 464 I CB -1.631 36.329 38.000 -0.067 0.000 1.051 464 I HN 0.303 nan 8.210 nan 0.000 0.409 465 D N 0.825 121.167 120.400 -0.097 0.000 2.092 465 D HA -0.188 4.452 4.640 0.000 0.000 0.193 465 D C 2.187 178.395 176.300 -0.153 0.000 0.994 465 D CA 1.009 54.982 54.000 -0.045 0.000 0.828 465 D CB -0.454 40.383 40.800 0.061 0.000 0.963 465 D HN 0.205 nan 8.370 nan 0.000 0.450 466 L N 0.450 121.493 121.223 -0.301 0.000 1.989 466 L HA -0.148 4.192 4.340 0.000 0.000 0.211 466 L C 2.101 178.832 176.870 -0.232 0.000 1.071 466 L CA 1.426 56.069 54.840 -0.328 0.000 0.749 466 L CB -0.799 40.959 42.059 -0.502 0.000 0.890 466 L HN 0.055 nan 8.230 nan 0.000 0.431 467 L N 0.116 121.191 121.223 -0.247 0.000 2.013 467 L HA -0.262 4.078 4.340 0.000 0.000 0.212 467 L C 2.761 179.479 176.870 -0.254 0.000 1.073 467 L CA 2.332 57.000 54.840 -0.287 0.000 0.753 467 L CB -0.974 40.835 42.059 -0.417 0.000 0.890 467 L HN 0.465 nan 8.230 nan 0.000 0.432 468 R N -0.689 119.728 120.500 -0.139 0.000 2.083 468 R HA -0.176 4.165 4.340 0.000 0.000 0.237 468 R C 2.144 178.401 176.300 -0.072 0.000 1.137 468 R CA 1.790 57.878 56.100 -0.020 0.000 0.951 468 R CB -0.244 30.080 30.300 0.040 0.000 0.851 468 R HN 0.503 nan 8.270 nan 0.000 0.434 469 E N 0.617 120.767 120.200 -0.084 0.000 2.085 469 E HA -0.214 4.137 4.350 0.000 0.000 0.194 469 E C 2.174 178.723 176.600 -0.084 0.000 0.994 469 E CA 1.377 57.733 56.400 -0.074 0.000 0.801 469 E CB -0.190 29.469 29.700 -0.069 0.000 0.743 469 E HN 0.435 nan 8.360 nan 0.000 0.453 470 L N 0.706 121.879 121.223 -0.083 0.000 2.046 470 L HA -0.168 4.172 4.340 0.000 0.000 0.208 470 L C 2.777 179.508 176.870 -0.232 0.000 1.077 470 L CA 0.979 55.806 54.840 -0.020 0.000 0.747 470 L CB -0.596 41.535 42.059 0.119 0.000 0.896 470 L HN 0.091 nan 8.230 nan 0.000 0.432 471 S N -0.599 114.798 115.700 -0.504 0.000 2.368 471 S HA -0.262 4.208 4.470 0.000 0.000 0.226 471 S C 2.001 176.268 174.600 -0.554 0.000 1.044 471 S CA 2.320 59.917 58.200 -1.004 0.000 1.062 471 S CB -0.279 62.743 63.200 -0.295 0.000 0.931 471 S HN 0.452 nan 8.310 nan 0.000 0.440 472 T N 2.772 117.175 114.554 -0.253 0.000 2.569 472 T HA -0.027 4.323 4.350 0.000 0.000 0.263 472 T C 1.778 176.417 174.700 -0.101 0.000 1.074 472 T CA 1.790 63.807 62.100 -0.138 0.000 1.176 472 T CB -0.581 68.242 68.868 -0.075 0.000 0.863 472 T HN 0.463 nan 8.240 nan 0.000 0.410 473 I N 0.795 121.326 120.570 -0.064 0.000 2.300 473 I HA -0.162 4.008 4.170 0.000 0.000 0.252 473 I C 1.856 177.989 176.117 0.026 0.000 1.119 473 I CA 1.436 62.731 61.300 -0.009 0.000 1.384 473 I CB -0.449 37.561 38.000 0.016 0.000 1.062 473 I HN 0.234 nan 8.210 nan 0.000 0.426 474 L N 0.109 121.358 121.223 0.043 0.000 2.693 474 L HA 0.320 4.660 4.340 0.000 0.000 0.235 474 L C 1.078 178.050 176.870 0.170 0.000 1.127 474 L CA 0.037 54.980 54.840 0.172 0.000 0.914 474 L CB -0.014 42.286 42.059 0.403 0.000 1.193 474 L HN 0.351 nan 8.230 nan 0.000 0.502 475 G N 2.127 110.935 108.800 0.013 0.000 2.354 475 G HA2 -0.298 3.662 3.960 0.000 0.000 0.278 475 G HA3 -0.298 3.662 3.960 0.000 0.000 0.278 475 G C -0.355 174.625 174.900 0.132 0.000 0.953 475 G CA 0.401 45.508 45.100 0.012 0.000 1.346 475 G HN 0.371 nan 8.290 nan 0.000 0.467 476 F N -0.512 119.505 119.950 0.112 0.000 2.588 476 F HA 0.908 5.436 4.527 0.001 0.000 0.314 476 F C 0.157 176.031 175.800 0.122 0.000 1.069 476 F CA -1.146 56.923 58.000 0.115 0.000 0.931 476 F CB 1.103 40.173 39.000 0.117 0.000 1.260 476 F HN 0.436 nan 8.300 nan 0.000 0.465 477 T N -0.007 114.742 114.554 0.325 0.000 2.943 477 T HA 0.758 5.108 4.350 0.000 0.000 0.284 477 T C -1.223 173.685 174.700 0.346 0.000 1.015 477 T CA -0.492 61.706 62.100 0.164 0.000 1.042 477 T CB 1.526 70.413 68.868 0.031 0.000 1.055 477 T HN 1.054 nan 8.240 nan 0.000 0.500 478 Y N -1.541 118.860 120.300 0.168 0.000 2.552 478 Y HA 0.708 5.258 4.550 0.000 0.000 0.337 478 Y C -0.931 175.012 175.900 0.072 0.000 1.094 478 Y CA -1.332 56.848 58.100 0.133 0.000 1.028 478 Y CB 1.466 40.059 38.460 0.222 0.000 1.321 478 Y HN 0.864 nan 8.280 nan 0.000 0.456 479 E N 3.829 124.150 120.200 0.201 0.000 2.145 479 E HA 0.481 4.831 4.350 0.000 0.000 0.270 479 E C -1.305 175.405 176.600 0.183 0.000 0.906 479 E CA -0.765 55.722 56.400 0.145 0.000 0.761 479 E CB 1.130 30.875 29.700 0.076 0.000 1.116 479 E HN 0.799 nan 8.360 nan 0.000 0.408 480 I N 4.804 125.506 120.570 0.220 0.000 2.416 480 I HA 0.256 4.426 4.170 0.000 0.000 0.288 480 I C 0.347 176.514 176.117 0.082 0.000 1.051 480 I CA -0.120 61.251 61.300 0.119 0.000 1.375 480 I CB 0.719 38.790 38.000 0.118 0.000 1.407 480 I HN 0.363 nan 8.210 nan 0.000 0.516 481 R N 6.275 126.764 120.500 -0.020 0.000 2.534 481 R HA 0.555 4.896 4.340 0.000 0.000 0.301 481 R C -1.078 175.160 176.300 -0.104 0.000 0.961 481 R CA -0.947 55.147 56.100 -0.010 0.000 0.871 481 R CB 2.149 32.450 30.300 0.002 0.000 1.170 481 R HN 0.526 nan 8.270 nan 0.000 0.446 482 L N 2.986 124.165 121.223 -0.074 0.000 2.410 482 L HA 0.134 4.474 4.340 0.000 0.000 0.273 482 L C 0.647 177.477 176.870 -0.067 0.000 1.144 482 L CA -0.336 54.436 54.840 -0.113 0.000 0.863 482 L CB 1.087 43.126 42.059 -0.035 0.000 1.140 482 L HN 0.368 nan 8.230 nan 0.000 0.463 483 V N 4.381 124.232 119.914 -0.105 0.000 2.584 483 V HA -0.117 4.003 4.120 0.000 0.000 0.303 483 V C 1.219 177.296 176.094 -0.028 0.000 1.035 483 V CA 0.321 62.576 62.300 -0.075 0.000 1.172 483 V CB 0.941 32.696 31.823 -0.113 0.000 0.896 483 V HN 0.863 nan 8.190 nan 0.000 0.486 484 E N 3.545 123.743 120.200 -0.003 0.000 2.047 484 E HA -0.139 4.211 4.350 0.000 0.000 0.191 484 E C 1.636 178.252 176.600 0.027 0.000 0.987 484 E CA 1.707 58.119 56.400 0.020 0.000 0.799 484 E CB -0.173 29.542 29.700 0.024 0.000 0.752 484 E HN 1.044 nan 8.360 nan 0.000 0.449 485 D N -0.988 119.428 120.400 0.026 0.000 2.312 485 D HA -0.000 4.640 4.640 0.000 0.000 0.211 485 D C 1.181 177.509 176.300 0.045 0.000 0.964 485 D CA 0.943 54.966 54.000 0.039 0.000 0.877 485 D CB -0.242 40.586 40.800 0.046 0.000 0.924 485 D HN 0.226 nan 8.370 nan 0.000 0.515 486 G N -0.072 108.746 108.800 0.030 0.000 2.137 486 G HA2 -0.260 3.700 3.960 0.000 0.000 0.237 486 G HA3 -0.260 3.700 3.960 0.000 0.000 0.237 486 G C -0.067 174.875 174.900 0.070 0.000 1.002 486 G CA 0.174 45.297 45.100 0.037 0.000 0.702 486 G HN 0.494 nan 8.290 nan 0.000 0.515 487 K N -1.376 119.064 120.400 0.066 0.000 2.328 487 K HA 0.605 4.925 4.320 0.000 0.000 0.246 487 K C 0.473 177.153 176.600 0.132 0.000 0.955 487 K CA -1.099 55.281 56.287 0.154 0.000 0.817 487 K CB 1.408 33.996 32.500 0.146 0.000 1.208 487 K HN -0.040 nan 8.250 nan 0.000 0.432 488 Y N 0.554 120.888 120.300 0.056 0.000 2.138 488 Y HA 0.078 4.628 4.550 0.000 0.000 0.286 488 Y C 1.236 177.199 175.900 0.104 0.000 1.115 488 Y CA 1.049 59.182 58.100 0.056 0.000 1.105 488 Y CB 0.366 38.855 38.460 0.048 0.000 1.004 488 Y HN 0.794 nan 8.280 nan 0.000 0.494 489 G N -0.969 108.034 108.800 0.339 0.000 1.834 489 G HA2 0.545 4.505 3.960 0.000 0.000 0.247 489 G HA3 0.545 4.505 3.960 0.000 0.000 0.247 489 G C -1.728 173.460 174.900 0.481 0.000 1.691 489 G CA -0.205 45.130 45.100 0.392 0.000 0.922 489 G HN 0.411 nan 8.290 nan 0.000 0.682 490 A N 1.952 124.990 122.820 0.363 0.000 2.594 490 A HA 0.915 5.235 4.320 0.000 0.000 0.291 490 A C -0.686 176.666 177.584 -0.386 0.000 1.105 490 A CA -0.706 51.343 52.037 0.020 0.000 0.694 490 A CB 2.044 21.056 19.000 0.020 0.000 1.291 490 A HN 0.803 nan 8.150 nan 0.000 0.410 491 Q N 0.787 120.110 119.800 -0.795 0.000 2.307 491 Q HA 0.385 4.726 4.340 0.000 0.000 0.262 491 Q C -0.507 175.253 176.000 -0.401 0.000 0.961 491 Q CA -0.602 54.650 55.803 -0.920 0.000 0.882 491 Q CB 1.246 29.197 28.738 -1.313 0.000 1.264 491 Q HN 0.850 nan 8.270 nan 0.000 0.446 497 Q N -0.061 119.687 119.800 -0.088 0.000 2.259 497 Q HA 0.418 4.758 4.340 0.000 0.000 0.246 497 Q C -0.713 175.227 176.000 -0.100 0.000 0.920 497 Q CA -0.126 55.666 55.803 -0.018 0.000 0.895 497 Q CB 1.660 30.406 28.738 0.013 0.000 1.220 497 Q HN 0.363 nan 8.270 nan 0.000 0.439 498 W N 1.908 123.218 121.300 0.016 0.000 2.516 498 W HA 0.231 4.892 4.660 0.001 0.000 0.343 498 W C 0.537 177.069 176.519 0.021 0.000 1.094 498 W CA -0.182 57.175 57.345 0.021 0.000 1.250 498 W CB 0.894 30.362 29.460 0.014 0.000 1.308 498 W HN 0.651 nan 8.180 nan 0.000 0.588 499 N N 0.512 119.394 118.700 0.304 0.000 2.701 499 N HA 0.776 5.516 4.740 0.000 0.000 0.290 499 N C 0.331 175.954 175.510 0.187 0.000 1.338 499 N CA -0.021 53.142 53.050 0.188 0.000 0.799 499 N CB 0.440 38.999 38.487 0.120 0.000 1.491 499 N HN 0.753 nan 8.380 nan 0.000 0.540 500 G N -0.408 108.460 108.800 0.113 0.000 2.601 500 G HA2 -0.317 3.643 3.960 0.000 0.000 0.261 500 G HA3 -0.317 3.643 3.960 0.000 0.000 0.261 500 G C 0.742 175.658 174.900 0.025 0.000 1.289 500 G CA 0.545 45.688 45.100 0.071 0.000 0.920 500 G HN 0.688 nan 8.290 nan 0.000 0.571 501 M N -0.764 118.816 119.600 -0.034 0.000 2.106 501 M HA -0.153 4.327 4.480 0.000 0.000 0.259 501 M C 2.819 179.074 176.300 -0.075 0.000 1.068 501 M CA 2.252 57.500 55.300 -0.086 0.000 1.100 501 M CB -0.664 31.839 32.600 -0.161 0.000 1.351 501 M HN 0.389 nan 8.290 nan 0.000 0.404 502 V N 0.143 120.034 119.914 -0.039 0.000 2.287 502 V HA -0.295 3.825 4.120 0.000 0.000 0.248 502 V C 2.448 178.466 176.094 -0.126 0.000 1.053 502 V CA 2.090 64.311 62.300 -0.131 0.000 1.027 502 V CB -0.746 30.985 31.823 -0.154 0.000 0.646 502 V HN 0.428 nan 8.190 nan 0.000 0.447 503 R N 0.871 121.378 120.500 0.012 0.000 2.094 503 R HA -0.185 4.156 4.340 0.000 0.000 0.239 503 R C 2.180 178.475 176.300 -0.009 0.000 1.137 503 R CA 2.047 58.174 56.100 0.045 0.000 0.943 503 R CB -0.843 29.529 30.300 0.121 0.000 0.850 503 R HN 0.600 nan 8.270 nan 0.000 0.433 504 E N 0.280 120.469 120.200 -0.018 0.000 2.130 504 E HA -0.229 4.121 4.350 0.000 0.000 0.196 504 E C 2.101 178.674 176.600 -0.044 0.000 0.998 504 E CA 1.589 57.971 56.400 -0.029 0.000 0.806 504 E CB -0.259 29.413 29.700 -0.047 0.000 0.738 504 E HN 0.399 nan 8.360 nan 0.000 0.459 505 L N 0.445 121.616 121.223 -0.088 0.000 2.027 505 L HA -0.161 4.179 4.340 0.000 0.000 0.206 505 L C 2.595 179.443 176.870 -0.036 0.000 1.074 505 L CA 0.811 55.585 54.840 -0.110 0.000 0.745 505 L CB -0.349 41.593 42.059 -0.195 0.000 0.898 505 L HN 0.105 nan 8.230 nan 0.000 0.433 506 I N 0.084 120.611 120.570 -0.073 0.000 2.208 506 I HA -0.320 3.851 4.170 0.000 0.000 0.245 506 I C 1.509 177.640 176.117 0.024 0.000 1.097 506 I CA 1.339 62.609 61.300 -0.049 0.000 1.363 506 I CB -0.286 37.644 38.000 -0.118 0.000 1.051 506 I HN 0.257 nan 8.210 nan 0.000 0.413 507 D N -0.518 119.894 120.400 0.019 0.000 2.349 507 D HA -0.038 4.603 4.640 0.000 0.000 0.224 507 D C 0.438 176.788 176.300 0.084 0.000 1.029 507 D CA 0.431 54.434 54.000 0.004 0.000 0.879 507 D CB -0.340 40.464 40.800 0.006 0.000 0.906 507 D HN 0.408 nan 8.370 nan 0.000 0.528 508 H N -0.959 118.074 119.070 -0.062 0.000 2.861 508 H HA -0.171 4.386 4.556 0.001 0.000 0.289 508 H C 0.903 176.200 175.328 -0.051 0.000 1.176 508 H CA 0.447 56.460 56.048 -0.059 0.000 1.146 508 H CB -0.520 29.215 29.762 -0.045 0.000 1.330 508 H HN 0.190 nan 8.280 nan 0.000 0.379 509 K N -0.106 120.327 120.400 0.055 0.000 2.418 509 K HA 0.344 4.664 4.320 0.000 0.000 0.195 509 K C 0.901 177.488 176.600 -0.022 0.000 1.035 509 K CA 0.873 57.168 56.287 0.013 0.000 1.003 509 K CB 0.788 33.292 32.500 0.006 0.000 0.793 509 K HN 0.331 nan 8.250 nan 0.000 0.494 510 A N 0.573 123.362 122.820 -0.053 0.000 2.587 510 A HA 0.360 4.680 4.320 0.000 0.000 0.293 510 A C -0.626 176.868 177.584 -0.150 0.000 1.087 510 A CA -0.717 51.262 52.037 -0.096 0.000 0.692 510 A CB 1.277 20.215 19.000 -0.103 0.000 1.291 510 A HN -0.090 nan 8.150 nan 0.000 0.407 511 D N -0.121 120.163 120.400 -0.192 0.000 2.324 511 D HA 0.232 4.873 4.640 0.000 0.000 0.212 511 D C 0.057 176.178 176.300 -0.298 0.000 0.984 511 D CA 1.172 55.014 54.000 -0.264 0.000 0.885 511 D CB 0.378 40.984 40.800 -0.322 0.000 0.996 511 D HN 0.419 nan 8.370 nan 0.000 0.505 512 L N 0.044 121.099 121.223 -0.280 0.000 2.434 512 L HA 0.612 4.952 4.340 0.000 0.000 0.260 512 L C -1.100 175.646 176.870 -0.206 0.000 0.983 512 L CA -1.100 53.583 54.840 -0.263 0.000 0.820 512 L CB 2.568 44.428 42.059 -0.332 0.000 1.361 512 L HN -0.250 nan 8.230 nan 0.000 0.410 513 A N 2.357 125.072 122.820 -0.174 0.000 2.285 513 A HA 0.725 5.045 4.320 0.000 0.000 0.310 513 A C -0.781 176.745 177.584 -0.098 0.000 1.266 513 A CA -0.441 51.506 52.037 -0.150 0.000 0.832 513 A CB 1.024 19.936 19.000 -0.146 0.000 1.163 513 A HN 0.361 nan 8.150 nan 0.000 0.499 514 V N 2.383 122.219 119.914 -0.130 0.000 2.275 514 V HA 0.718 4.838 4.120 0.000 0.000 0.272 514 V C 0.404 176.434 176.094 -0.108 0.000 1.028 514 V CA 0.464 62.708 62.300 -0.093 0.000 0.810 514 V CB 0.094 31.819 31.823 -0.163 0.000 1.043 514 V HN 1.287 nan 8.190 nan 0.000 0.453 515 A N 6.273 129.076 122.820 -0.029 0.000 2.515 515 A HA 0.904 5.224 4.320 0.000 0.000 0.299 515 A C -2.995 174.510 177.584 -0.133 0.000 1.179 515 A CA -1.217 50.752 52.037 -0.113 0.000 0.656 515 A CB 1.454 20.304 19.000 -0.251 0.000 1.306 515 A HN 0.447 nan 8.150 nan 0.000 0.459 516 P HA 0.299 nan 4.420 nan 0.000 0.225 516 P C -0.707 176.079 177.300 -0.856 0.000 1.768 516 P CA 0.048 62.388 63.100 -1.267 0.000 0.943 516 P CB -0.461 30.273 31.700 -1.610 0.000 1.936 517 L N 0.817 121.891 121.223 -0.249 0.000 2.281 517 L HA 0.524 4.864 4.340 0.000 0.000 0.285 517 L C 0.164 177.129 176.870 0.158 0.000 1.074 517 L CA -0.747 54.166 54.840 0.123 0.000 0.817 517 L CB 0.234 42.432 42.059 0.231 0.000 1.168 517 L HN 0.083 nan 8.230 nan 0.000 0.434 518 A N 6.363 129.285 122.820 0.170 0.000 2.409 518 A HA 0.419 4.740 4.320 0.000 0.000 0.267 518 A C 0.113 177.535 177.584 -0.269 0.000 1.127 518 A CA -0.409 51.670 52.037 0.069 0.000 0.795 518 A CB -0.328 18.711 19.000 0.065 0.000 1.061 518 A HN 0.738 nan 8.150 nan 0.000 0.502 519 I N 3.675 123.902 120.570 -0.571 0.000 2.460 519 I HA 0.123 4.293 4.170 0.000 0.000 0.297 519 I C 0.925 176.800 176.117 -0.404 0.000 1.139 519 I CA 0.361 61.082 61.300 -0.965 0.000 1.340 519 I CB -0.230 37.281 38.000 -0.816 0.000 1.444 519 I HN 0.739 nan 8.210 nan 0.000 0.557 520 T N 1.665 116.085 114.554 -0.224 0.000 2.932 520 T HA 0.254 4.604 4.350 0.000 0.000 0.289 520 T C 0.718 175.476 174.700 0.097 0.000 1.039 520 T CA -0.667 61.434 62.100 0.002 0.000 1.024 520 T CB 1.568 70.491 68.868 0.092 0.000 1.090 520 T HN 0.473 nan 8.240 nan 0.000 0.496 521 Y N 2.941 123.262 120.300 0.036 0.000 2.128 521 Y HA -0.115 4.435 4.550 0.000 0.000 0.284 521 Y C 2.364 178.327 175.900 0.106 0.000 1.154 521 Y CA 2.432 60.565 58.100 0.055 0.000 1.149 521 Y CB -0.685 37.796 38.460 0.035 0.000 0.976 521 Y HN 0.509 nan 8.280 nan 0.000 0.505 522 V N -0.149 119.903 119.914 0.231 0.000 2.490 522 V HA -0.199 3.922 4.120 0.000 0.000 0.250 522 V C 2.171 178.384 176.094 0.198 0.000 1.061 522 V CA 2.113 64.542 62.300 0.216 0.000 1.064 522 V CB -0.661 31.380 31.823 0.362 0.000 0.670 522 V HN 0.413 nan 8.190 nan 0.000 0.461 523 R N -0.336 120.274 120.500 0.183 0.000 2.080 523 R HA 0.050 4.391 4.340 0.000 0.000 0.222 523 R C 2.450 178.764 176.300 0.022 0.000 1.107 523 R CA 1.172 57.322 56.100 0.085 0.000 0.980 523 R CB -0.305 30.171 30.300 0.293 0.000 0.879 523 R HN 0.505 nan 8.270 nan 0.000 0.439 524 E N 0.919 121.184 120.200 0.110 0.000 2.331 524 E HA -0.189 4.162 4.350 0.000 0.000 0.199 524 E C 1.419 177.955 176.600 -0.106 0.000 1.008 524 E CA 0.961 57.397 56.400 0.060 0.000 0.843 524 E CB 0.086 29.825 29.700 0.065 0.000 0.761 524 E HN 0.263 nan 8.360 nan 0.000 0.507 525 K N 0.379 120.669 120.400 -0.182 0.000 2.365 525 K HA -0.067 4.254 4.320 0.000 0.000 0.199 525 K C 2.006 178.521 176.600 -0.141 0.000 1.045 525 K CA 0.991 57.173 56.287 -0.175 0.000 0.962 525 K CB 0.364 32.753 32.500 -0.186 0.000 0.759 525 K HN 0.104 nan 8.250 nan 0.000 0.469 526 V N -2.125 117.654 119.914 -0.225 0.000 3.473 526 V HA 0.252 4.372 4.120 0.000 0.000 0.253 526 V C 0.683 176.587 176.094 -0.317 0.000 1.340 526 V CA -0.331 61.786 62.300 -0.305 0.000 1.103 526 V CB -0.123 31.354 31.823 -0.577 0.000 0.881 526 V HN 0.113 nan 8.190 nan 0.000 0.451 527 I N -2.147 118.213 120.570 -0.350 0.000 3.294 527 I HA 0.783 4.954 4.170 0.000 0.000 0.311 527 I C -1.117 174.801 176.117 -0.331 0.000 1.111 527 I CA -0.842 60.237 61.300 -0.369 0.000 0.976 527 I CB 1.890 39.575 38.000 -0.524 0.000 1.260 527 I HN -0.142 nan 8.210 nan 0.000 0.474 528 D N 0.607 120.802 120.400 -0.341 0.000 2.326 528 D HA 0.627 5.267 4.640 0.000 0.000 0.251 528 D C -1.429 174.644 176.300 -0.380 0.000 1.023 528 D CA 0.168 54.032 54.000 -0.225 0.000 0.966 528 D CB 1.834 42.564 40.800 -0.117 0.000 1.156 528 D HN 0.353 nan 8.370 nan 0.000 0.494 529 F N 0.023 119.951 119.950 -0.035 0.000 2.569 529 F HA 0.224 4.752 4.527 0.000 0.000 0.312 529 F C 0.620 176.424 175.800 0.007 0.000 1.109 529 F CA -0.942 57.048 58.000 -0.015 0.000 0.919 529 F CB 1.578 40.566 39.000 -0.021 0.000 1.211 529 F HN 0.145 nan 8.300 nan 0.000 0.446 530 S N 2.656 118.501 115.700 0.242 0.000 2.576 530 S HA 0.237 4.707 4.470 0.000 0.000 0.272 530 S C 0.088 174.782 174.600 0.157 0.000 1.352 530 S CA -0.886 57.422 58.200 0.181 0.000 1.021 530 S CB 0.477 63.797 63.200 0.201 0.000 0.887 530 S HN 0.499 nan 8.310 nan 0.000 0.542 531 K N 1.322 121.787 120.400 0.108 0.000 2.344 531 K HA 0.169 4.489 4.320 0.000 0.000 0.260 531 K C -2.492 174.139 176.600 0.051 0.000 0.988 531 K CA -1.153 55.170 56.287 0.060 0.000 0.909 531 K CB -0.641 31.890 32.500 0.052 0.000 0.968 531 K HN 0.481 nan 8.250 nan 0.000 0.505 532 P HA 0.006 nan 4.420 nan 0.000 0.271 532 P C 0.049 177.340 177.300 -0.014 0.000 1.216 532 P CA -0.029 62.991 63.100 -0.133 0.000 0.771 532 P CB 0.114 31.704 31.700 -0.182 0.000 0.864 533 F N 0.611 120.629 119.950 0.113 0.000 2.776 533 F HA 0.494 5.021 4.527 0.001 0.000 0.300 533 F C 0.471 176.362 175.800 0.151 0.000 1.116 533 F CA -0.167 57.923 58.000 0.150 0.000 1.375 533 F CB -0.012 39.114 39.000 0.211 0.000 1.109 533 F HN 0.098 nan 8.300 nan 0.000 0.585 534 M N 1.510 121.044 119.600 -0.110 0.000 2.371 534 M HA 0.396 4.876 4.480 0.000 0.000 0.287 534 M C -1.309 174.827 176.300 -0.274 0.000 1.149 534 M CA -0.527 54.721 55.300 -0.087 0.000 0.929 534 M CB 2.155 34.759 32.600 0.007 0.000 1.683 534 M HN 0.130 nan 8.290 nan 0.000 0.470 535 T N 3.576 118.000 114.554 -0.216 0.000 2.794 535 T HA 0.765 5.115 4.350 0.000 0.000 0.280 535 T C -0.282 174.252 174.700 -0.276 0.000 0.987 535 T CA -0.728 61.218 62.100 -0.258 0.000 0.993 535 T CB 0.829 69.593 68.868 -0.172 0.000 0.939 535 T HN 0.715 nan 8.240 nan 0.000 0.449 536 L N 0.751 121.766 121.223 -0.346 0.000 2.532 536 L HA 1.094 5.434 4.340 0.000 0.000 0.245 536 L C 0.127 176.844 176.870 -0.254 0.000 1.319 536 L CA -1.439 53.224 54.840 -0.295 0.000 1.365 536 L CB 0.714 42.546 42.059 -0.379 0.000 1.736 536 L HN 0.981 nan 8.230 nan 0.000 0.517 537 G N -0.357 108.302 108.800 -0.235 0.000 2.411 537 G HA2 0.443 4.403 3.960 0.000 0.000 0.295 537 G HA3 0.443 4.403 3.960 0.000 0.000 0.295 537 G C -1.511 173.253 174.900 -0.227 0.000 1.542 537 G CA -0.875 44.081 45.100 -0.240 0.000 0.814 537 G HN 0.581 nan 8.290 nan 0.000 0.557 538 I N 1.174 121.561 120.570 -0.305 0.000 2.692 538 I HA 0.435 4.605 4.170 0.000 0.000 0.284 538 I C 0.880 176.868 176.117 -0.215 0.000 1.159 538 I CA 0.527 61.657 61.300 -0.283 0.000 1.423 538 I CB 1.355 39.095 38.000 -0.433 0.000 1.380 538 I HN 0.496 nan 8.210 nan 0.000 0.580 539 S N 5.547 121.157 115.700 -0.149 0.000 2.800 539 S HA 0.662 5.132 4.470 0.000 0.000 0.293 539 S C -1.084 173.462 174.600 -0.090 0.000 1.209 539 S CA -0.673 57.466 58.200 -0.102 0.000 0.884 539 S CB 1.174 64.337 63.200 -0.063 0.000 1.244 539 S HN 0.397 nan 8.310 nan 0.000 0.540 540 I N 2.225 122.764 120.570 -0.051 0.000 2.433 540 I HA 0.504 4.674 4.170 0.000 0.000 0.292 540 I C -1.172 174.972 176.117 0.045 0.000 1.001 540 I CA -0.770 60.506 61.300 -0.041 0.000 1.119 540 I CB 1.784 39.744 38.000 -0.066 0.000 1.289 540 I HN 0.398 nan 8.210 nan 0.000 0.438 541 L N 7.810 129.095 121.223 0.103 0.000 2.280 541 L HA 0.542 4.882 4.340 0.000 0.000 0.287 541 L C -1.406 175.636 176.870 0.287 0.000 1.023 541 L CA -0.020 54.940 54.840 0.199 0.000 0.819 541 L CB 0.601 42.825 42.059 0.275 0.000 1.212 541 L HN 0.454 nan 8.230 nan 0.000 0.420 542 Y N 3.853 124.198 120.300 0.074 0.000 2.677 542 Y HA 0.594 5.145 4.550 0.000 0.000 0.334 542 Y C -0.351 175.584 175.900 0.059 0.000 1.154 542 Y CA -1.437 56.702 58.100 0.064 0.000 1.070 542 Y CB 1.579 40.057 38.460 0.030 0.000 1.294 542 Y HN 0.595 nan 8.280 nan 0.000 0.475 543 R N 2.067 122.299 120.500 -0.445 0.000 2.615 543 R HA 0.334 4.674 4.340 0.000 0.000 0.270 543 R C -0.309 175.835 176.300 -0.260 0.000 1.081 543 R CA -0.692 55.208 56.100 -0.334 0.000 1.154 543 R CB 0.657 30.723 30.300 -0.390 0.000 1.063 543 R HN 0.539 nan 8.270 nan 0.000 0.519 668 I N 1.692 122.318 120.570 0.092 0.000 2.683 668 I HA 0.100 4.271 4.170 0.000 0.000 0.286 668 I C 0.709 176.858 176.117 0.053 0.000 1.175 668 I CA 1.033 62.366 61.300 0.055 0.000 1.429 668 I CB 0.584 38.609 38.000 0.042 0.000 1.371 668 I HN 0.137 nan 8.210 nan 0.000 0.569 669 D N 2.399 122.809 120.400 0.017 0.000 2.497 669 D HA 0.083 4.724 4.640 0.000 0.000 0.256 669 D C -0.144 176.156 176.300 0.001 0.000 1.273 669 D CA 0.262 54.272 54.000 0.018 0.000 0.812 669 D CB 0.756 41.566 40.800 0.017 0.000 1.190 669 D HN 0.675 nan 8.370 nan 0.000 0.524 670 S N -1.707 113.982 115.700 -0.018 0.000 2.615 670 S HA 0.596 5.066 4.470 0.000 0.000 0.268 670 S C 0.947 175.519 174.600 -0.047 0.000 1.146 670 S CA -0.206 57.982 58.200 -0.020 0.000 0.818 670 S CB 0.746 63.942 63.200 -0.008 0.000 1.111 670 S HN -0.033 nan 8.310 nan 0.000 0.465 671 A N 0.796 123.609 122.820 -0.012 0.000 1.940 671 A HA -0.066 4.254 4.320 0.000 0.000 0.219 671 A C 1.691 179.247 177.584 -0.047 0.000 1.176 671 A CA 2.463 54.494 52.037 -0.011 0.000 0.631 671 A CB -1.495 17.621 19.000 0.194 0.000 0.814 671 A HN 0.960 nan 8.150 nan 0.000 0.446 672 D N -0.033 120.354 120.400 -0.021 0.000 2.097 672 D HA -0.162 4.478 4.640 0.000 0.000 0.195 672 D C 1.219 177.485 176.300 -0.057 0.000 0.989 672 D CA 1.568 55.544 54.000 -0.040 0.000 0.827 672 D CB -0.211 40.568 40.800 -0.035 0.000 0.966 672 D HN 0.358 nan 8.370 nan 0.000 0.456 673 D N -0.320 120.045 120.400 -0.058 0.000 2.221 673 D HA -0.135 4.505 4.640 0.000 0.000 0.204 673 D C 2.114 178.359 176.300 -0.092 0.000 0.982 673 D CA 0.414 54.380 54.000 -0.056 0.000 0.857 673 D CB -0.152 40.622 40.800 -0.043 0.000 0.934 673 D HN 0.339 nan 8.370 nan 0.000 0.475 674 L N 0.202 121.321 121.223 -0.173 0.000 2.068 674 L HA -0.049 4.292 4.340 0.000 0.000 0.204 674 L C 2.444 179.185 176.870 -0.216 0.000 1.076 674 L CA 0.821 55.493 54.840 -0.281 0.000 0.753 674 L CB -0.270 41.447 42.059 -0.570 0.000 0.910 674 L HN -0.027 nan 8.230 nan 0.000 0.439 675 A N 1.176 123.875 122.820 -0.201 0.000 1.865 675 A HA -0.248 4.072 4.320 0.000 0.000 0.217 675 A C 1.957 179.567 177.584 0.044 0.000 1.191 675 A CA 2.065 54.070 52.037 -0.052 0.000 0.623 675 A CB -0.578 18.419 19.000 -0.006 0.000 0.826 675 A HN 0.521 nan 8.150 nan 0.000 0.444 676 K N -0.037 120.373 120.400 0.016 0.000 2.630 676 K HA 0.053 4.373 4.320 0.000 0.000 0.204 676 K C -0.038 176.592 176.600 0.050 0.000 1.024 676 K CA 0.470 56.780 56.287 0.038 0.000 1.157 676 K CB -0.314 32.196 32.500 0.017 0.000 0.899 676 K HN 0.701 nan 8.250 nan 0.000 0.501 677 Q N -1.322 118.518 119.800 0.066 0.000 2.693 677 Q HA 0.331 4.671 4.340 0.000 0.000 0.306 677 Q C 0.003 176.087 176.000 0.139 0.000 0.969 677 Q CA -0.816 55.036 55.803 0.082 0.000 0.757 677 Q CB 1.199 29.967 28.738 0.051 0.000 1.494 677 Q HN 0.039 nan 8.270 nan 0.000 0.459 678 T N -4.138 110.507 114.554 0.152 0.000 3.029 678 T HA 0.185 4.535 4.350 0.000 0.000 0.256 678 T C 1.224 176.039 174.700 0.192 0.000 0.914 678 T CA 0.239 62.492 62.100 0.256 0.000 0.880 678 T CB -0.019 68.988 68.868 0.232 0.000 1.246 678 T HN 0.593 nan 8.240 nan 0.000 0.523 679 K N 1.904 122.377 120.400 0.121 0.000 1.987 679 K HA -0.022 4.298 4.320 0.000 0.000 0.216 679 K C 0.373 177.043 176.600 0.116 0.000 1.051 679 K CA 1.178 57.528 56.287 0.105 0.000 0.942 679 K CB -0.607 31.944 32.500 0.085 0.000 0.722 679 K HN 0.426 nan 8.250 nan 0.000 0.444 680 I N 2.714 123.338 120.570 0.092 0.000 2.505 680 I HA -0.005 4.166 4.170 0.000 0.000 0.287 680 I C 0.221 176.360 176.117 0.036 0.000 1.104 680 I CA -0.031 61.310 61.300 0.068 0.000 1.387 680 I CB 0.797 38.780 38.000 -0.028 0.000 1.404 680 I HN 0.312 nan 8.210 nan 0.000 0.528 681 E N 6.100 126.353 120.200 0.089 0.000 2.351 681 E HA 0.464 4.814 4.350 0.000 0.000 0.255 681 E C -1.295 175.188 176.600 -0.195 0.000 1.188 681 E CA -0.402 56.020 56.400 0.037 0.000 0.940 681 E CB 1.126 31.000 29.700 0.290 0.000 1.094 681 E HN 0.533 nan 8.360 nan 0.000 0.474 682 Y N -2.830 117.309 120.300 -0.268 0.000 2.641 682 Y HA 0.702 5.252 4.550 0.000 0.000 0.333 682 Y C -0.351 175.449 175.900 -0.166 0.000 1.174 682 Y CA -0.976 56.778 58.100 -0.576 0.000 1.057 682 Y CB 1.186 39.314 38.460 -0.554 0.000 1.322 682 Y HN 0.626 nan 8.280 nan 0.000 0.457 683 G N -0.096 108.762 108.800 0.096 0.000 2.554 683 G HA2 0.850 4.810 3.960 0.000 0.000 0.306 683 G HA3 0.850 4.810 3.960 0.000 0.000 0.306 683 G C -2.017 173.057 174.900 0.291 0.000 1.320 683 G CA -0.389 44.909 45.100 0.329 0.000 0.800 683 G HN 1.511 nan 8.290 nan 0.000 0.481 684 A N -1.422 121.588 122.820 0.317 0.000 2.588 684 A HA 0.772 5.093 4.320 0.000 0.000 0.290 684 A C -0.774 177.012 177.584 0.335 0.000 1.136 684 A CA -0.450 51.673 52.037 0.143 0.000 0.681 684 A CB 1.024 20.003 19.000 -0.035 0.000 1.282 684 A HN 1.611 nan 8.150 nan 0.000 0.421 685 V N 1.831 121.897 119.914 0.253 0.000 2.493 685 V HA 0.077 4.198 4.120 0.000 0.000 0.292 685 V C 0.857 177.050 176.094 0.164 0.000 1.016 685 V CA 0.306 62.749 62.300 0.237 0.000 1.097 685 V CB 0.352 32.269 31.823 0.157 0.000 0.947 685 V HN 0.870 nan 8.190 nan 0.000 0.479 686 E N 4.389 124.692 120.200 0.170 0.000 2.417 686 E HA -0.006 4.345 4.350 0.000 0.000 0.261 686 E C 0.163 176.836 176.600 0.121 0.000 1.000 686 E CA 0.019 56.510 56.400 0.153 0.000 0.919 686 E CB 0.148 29.931 29.700 0.139 0.000 0.955 686 E HN 0.782 nan 8.360 nan 0.000 0.455 687 D N 1.794 122.261 120.400 0.112 0.000 3.090 687 D HA -0.132 4.508 4.640 0.000 0.000 0.215 687 D C 0.015 176.368 176.300 0.088 0.000 1.140 687 D CA 1.212 55.266 54.000 0.090 0.000 0.937 687 D CB -1.391 39.466 40.800 0.094 0.000 1.108 687 D HN 0.552 nan 8.370 nan 0.000 0.420 688 G N -0.855 107.987 108.800 0.070 0.000 2.557 688 G HA2 0.541 4.502 3.960 0.000 0.000 0.292 688 G HA3 0.541 4.502 3.960 0.000 0.000 0.292 688 G C 1.238 176.165 174.900 0.044 0.000 1.237 688 G CA 0.116 45.232 45.100 0.027 0.000 0.978 688 G HN 0.215 nan 8.290 nan 0.000 0.498 689 A N -0.767 122.065 122.820 0.021 0.000 1.897 689 A HA 0.039 4.359 4.320 0.000 0.000 0.215 689 A C 2.450 180.071 177.584 0.061 0.000 1.181 689 A CA 2.292 54.360 52.037 0.052 0.000 0.620 689 A CB -0.879 18.140 19.000 0.032 0.000 0.821 689 A HN 0.568 nan 8.150 nan 0.000 0.443 690 T N -0.176 114.395 114.554 0.029 0.000 2.674 690 T HA -0.192 4.158 4.350 0.000 0.000 0.265 690 T C 1.975 176.809 174.700 0.223 0.000 1.039 690 T CA 1.661 63.802 62.100 0.068 0.000 1.150 690 T CB -0.313 68.537 68.868 -0.030 0.000 0.864 690 T HN 0.461 nan 8.240 nan 0.000 0.427 691 M N 0.804 120.484 119.600 0.133 0.000 2.065 691 M HA -0.189 4.292 4.480 0.000 0.000 0.259 691 M C 2.395 178.709 176.300 0.023 0.000 1.071 691 M CA 1.824 57.200 55.300 0.128 0.000 1.109 691 M CB -0.759 31.909 32.600 0.113 0.000 1.313 691 M HN 0.202 nan 8.290 nan 0.000 0.408 692 T N 0.708 115.260 114.554 -0.004 0.000 2.721 692 T HA -0.245 4.106 4.350 0.000 0.000 0.268 692 T C 1.301 175.946 174.700 -0.092 0.000 1.038 692 T CA 1.991 64.044 62.100 -0.079 0.000 1.145 692 T CB -0.639 68.233 68.868 0.007 0.000 0.858 692 T HN 0.533 nan 8.240 nan 0.000 0.459 693 F N 0.796 120.674 119.950 -0.120 0.000 2.095 693 F HA -0.123 4.404 4.527 0.001 0.000 0.298 693 F C 1.679 177.293 175.800 -0.310 0.000 1.104 693 F CA 1.398 59.268 58.000 -0.215 0.000 1.232 693 F CB -0.473 38.362 39.000 -0.274 0.000 0.987 693 F HN 0.153 nan 8.300 nan 0.000 0.475 694 F N 0.750 120.579 119.950 -0.201 0.000 2.163 694 F HA -0.062 4.465 4.527 0.000 0.000 0.297 694 F C 2.523 177.937 175.800 -0.644 0.000 1.094 694 F CA 1.720 59.560 58.000 -0.266 0.000 1.290 694 F CB -0.882 38.154 39.000 0.060 0.000 1.017 694 F HN -0.116 nan 8.300 nan 0.000 0.483 695 K N 0.374 120.182 120.400 -0.987 0.000 2.063 695 K HA -0.183 4.138 4.320 0.000 0.000 0.208 695 K C 1.518 177.749 176.600 -0.614 0.000 1.048 695 K CA 1.309 56.716 56.287 -1.467 0.000 0.928 695 K CB 0.071 31.840 32.500 -1.218 0.000 0.713 695 K HN -0.076 nan 8.250 nan 0.000 0.442 696 K N 0.528 120.660 120.400 -0.447 0.000 2.444 696 K HA 0.088 4.408 4.320 0.000 0.000 0.193 696 K C 0.294 176.692 176.600 -0.336 0.000 1.024 696 K CA 0.093 56.194 56.287 -0.309 0.000 1.077 696 K CB 0.626 32.981 32.500 -0.242 0.000 0.833 696 K HN 0.003 nan 8.250 nan 0.000 0.517 697 S N 0.692 116.146 115.700 -0.410 0.000 2.525 697 S HA 0.247 4.717 4.470 0.000 0.000 0.278 697 S C 0.638 175.133 174.600 -0.175 0.000 1.234 697 S CA -0.468 57.489 58.200 -0.405 0.000 1.058 697 S CB 0.939 63.764 63.200 -0.625 0.000 0.983 697 S HN 0.079 nan 8.310 nan 0.000 0.495 698 K N 3.433 123.747 120.400 -0.144 0.000 2.358 698 K HA 0.292 4.612 4.320 0.000 0.000 0.197 698 K C -0.070 176.490 176.600 -0.067 0.000 1.025 698 K CA -0.009 56.234 56.287 -0.075 0.000 1.104 698 K CB 0.140 32.596 32.500 -0.073 0.000 0.855 698 K HN 0.620 nan 8.250 nan 0.000 0.531 699 I N 1.353 121.871 120.570 -0.086 0.000 2.618 699 I HA -0.146 4.025 4.170 0.000 0.000 0.284 699 I C 1.851 177.878 176.117 -0.150 0.000 1.146 699 I CA 0.058 61.279 61.300 -0.132 0.000 1.425 699 I CB 1.206 39.094 38.000 -0.186 0.000 1.383 699 I HN 0.128 nan 8.210 nan 0.000 0.562 700 S N 3.966 119.580 115.700 -0.143 0.000 2.414 700 S HA -0.272 4.198 4.470 0.000 0.000 0.238 700 S C 1.900 176.439 174.600 -0.101 0.000 1.055 700 S CA 2.732 60.873 58.200 -0.097 0.000 1.174 700 S CB -0.185 62.959 63.200 -0.094 0.000 1.087 700 S HN 0.855 nan 8.310 nan 0.000 0.428 701 T N 0.599 115.013 114.554 -0.233 0.000 2.720 701 T HA -0.114 4.236 4.350 0.000 0.000 0.268 701 T C 1.580 176.290 174.700 0.017 0.000 1.037 701 T CA 1.894 63.880 62.100 -0.190 0.000 1.144 701 T CB -0.545 68.111 68.868 -0.352 0.000 0.864 701 T HN 0.557 nan 8.240 nan 0.000 0.444 702 Y N 1.215 121.584 120.300 0.116 0.000 2.337 702 Y HA 0.095 4.646 4.550 0.001 0.000 0.293 702 Y C 2.318 178.408 175.900 0.318 0.000 1.123 702 Y CA -0.305 57.937 58.100 0.236 0.000 1.201 702 Y CB -1.044 37.370 38.460 -0.077 0.000 1.011 702 Y HN 0.241 nan 8.280 nan 0.000 0.545 703 D N 0.446 121.020 120.400 0.290 0.000 2.104 703 D HA -0.165 4.475 4.640 0.000 0.000 0.194 703 D C 1.896 178.389 176.300 0.321 0.000 0.994 703 D CA 1.556 55.730 54.000 0.290 0.000 0.830 703 D CB 0.037 40.928 40.800 0.152 0.000 0.959 703 D HN 0.151 nan 8.370 nan 0.000 0.452 704 K N -0.564 119.977 120.400 0.236 0.000 2.044 704 K HA -0.177 4.144 4.320 0.000 0.000 0.210 704 K C 2.287 179.084 176.600 0.327 0.000 1.049 704 K CA 1.597 58.019 56.287 0.225 0.000 0.927 704 K CB -0.216 32.377 32.500 0.155 0.000 0.713 704 K HN 0.344 nan 8.250 nan 0.000 0.443 705 M N -0.781 119.062 119.600 0.406 0.000 2.254 705 M HA -0.141 4.340 4.480 0.000 0.000 0.265 705 M C 2.064 178.703 176.300 0.564 0.000 1.066 705 M CA 1.143 56.736 55.300 0.488 0.000 1.123 705 M CB -0.294 32.519 32.600 0.356 0.000 1.388 705 M HN 0.399 nan 8.290 nan 0.000 0.425 706 W N 1.559 123.077 121.300 0.363 0.000 2.379 706 W HA -0.178 4.482 4.660 0.001 0.000 0.307 706 W C 2.275 178.924 176.519 0.217 0.000 1.200 706 W CA 1.388 58.901 57.345 0.280 0.000 1.297 706 W CB -0.095 29.527 29.460 0.270 0.000 1.140 706 W HN 0.210 nan 8.180 nan 0.000 0.507 707 A N 0.607 123.463 122.820 0.061 0.000 1.917 707 A HA -0.298 4.022 4.320 0.000 0.000 0.219 707 A C 1.812 179.322 177.584 -0.124 0.000 1.182 707 A CA 1.851 53.811 52.037 -0.128 0.000 0.633 707 A CB -1.588 17.430 19.000 0.030 0.000 0.819 707 A HN 0.498 nan 8.150 nan 0.000 0.448 708 F N 0.459 120.349 119.950 -0.100 0.000 2.069 708 F HA -0.212 4.315 4.527 0.001 0.000 0.298 708 F C 2.378 178.023 175.800 -0.258 0.000 1.113 708 F CA 2.308 60.218 58.000 -0.150 0.000 1.214 708 F CB -0.302 38.640 39.000 -0.097 0.000 0.978 708 F HN 0.188 nan 8.300 nan 0.000 0.474 709 M N -0.162 119.494 119.600 0.094 0.000 2.099 709 M HA -0.143 4.337 4.480 0.000 0.000 0.262 709 M C 2.243 178.344 176.300 -0.332 0.000 1.067 709 M CA 1.774 57.056 55.300 -0.029 0.000 1.124 709 M CB -0.863 31.821 32.600 0.140 0.000 1.353 709 M HN 0.266 nan 8.290 nan 0.000 0.410 710 S N 0.212 115.450 115.700 -0.771 0.000 2.474 710 S HA -0.073 4.397 4.470 0.000 0.000 0.235 710 S C 1.877 176.230 174.600 -0.412 0.000 0.997 710 S CA 1.209 58.932 58.200 -0.795 0.000 0.949 710 S CB -0.757 61.670 63.200 -1.288 0.000 0.766 710 S HN 0.578 nan 8.310 nan 0.000 0.517 711 S N 1.389 116.862 115.700 -0.377 0.000 2.501 711 S HA 0.192 4.662 4.470 0.000 0.000 0.220 711 S C 1.271 175.715 174.600 -0.260 0.000 0.997 711 S CA -0.429 57.598 58.200 -0.288 0.000 0.919 711 S CB -0.145 62.875 63.200 -0.300 0.000 0.778 711 S HN 0.572 nan 8.310 nan 0.000 0.523 712 R N 0.881 121.220 120.500 -0.268 0.000 2.659 712 R HA 0.319 4.659 4.340 0.000 0.000 0.418 712 R C 1.369 177.606 176.300 -0.104 0.000 1.076 712 R CA -0.188 55.792 56.100 -0.200 0.000 1.093 712 R CB 0.117 30.255 30.300 -0.271 0.000 1.400 712 R HN 0.477 nan 8.270 nan 0.000 0.583 713 R N 1.076 121.518 120.500 -0.098 0.000 2.397 713 R HA -0.141 4.199 4.340 0.000 0.000 0.213 713 R C 0.719 177.024 176.300 0.009 0.000 1.102 713 R CA 1.362 57.448 56.100 -0.023 0.000 1.040 713 R CB -0.006 30.281 30.300 -0.022 0.000 0.844 713 R HN 0.355 nan 8.270 nan 0.000 0.478 714 Q N 0.470 120.260 119.800 -0.016 0.000 2.297 714 Q HA 0.028 4.368 4.340 0.000 0.000 0.203 714 Q C 1.436 177.433 176.000 -0.005 0.000 0.931 714 Q CA 1.302 57.101 55.803 -0.008 0.000 0.885 714 Q CB 0.512 29.236 28.738 -0.024 0.000 0.991 714 Q HN 0.535 nan 8.270 nan 0.000 0.498 715 S N -0.111 115.584 115.700 -0.009 0.000 2.526 715 S HA 0.099 4.569 4.470 0.000 0.000 0.220 715 S C 1.635 176.247 174.600 0.019 0.000 1.017 715 S CA 0.233 58.427 58.200 -0.010 0.000 0.930 715 S CB 0.376 63.563 63.200 -0.021 0.000 0.856 715 S HN 0.228 nan 8.310 nan 0.000 0.497 716 V N -1.775 118.189 119.914 0.082 0.000 3.612 716 V HA 0.516 4.636 4.120 0.000 0.000 0.268 716 V C 0.222 176.478 176.094 0.269 0.000 1.365 716 V CA -0.315 62.123 62.300 0.230 0.000 1.044 716 V CB -0.333 31.666 31.823 0.294 0.000 0.820 716 V HN 0.344 nan 8.190 nan 0.000 0.444 717 L N 3.409 124.737 121.223 0.176 0.000 2.265 717 L HA 0.590 4.930 4.340 0.000 0.000 0.288 717 L C -0.013 176.945 176.870 0.147 0.000 1.058 717 L CA -0.527 54.434 54.840 0.202 0.000 0.809 717 L CB 1.597 43.763 42.059 0.178 0.000 1.179 717 L HN 0.320 nan 8.230 nan 0.000 0.429 718 V N 1.202 121.226 119.914 0.183 0.000 3.096 718 V HA 0.416 4.536 4.120 0.000 0.000 0.319 718 V C 0.557 176.720 176.094 0.115 0.000 1.082 718 V CA -0.787 61.569 62.300 0.094 0.000 1.022 718 V CB 1.759 33.587 31.823 0.008 0.000 1.103 718 V HN 0.707 nan 8.190 nan 0.000 0.455 719 K N 0.659 121.102 120.400 0.072 0.000 2.358 719 K HA 0.317 4.638 4.320 0.000 0.000 0.197 719 K C 0.252 176.909 176.600 0.095 0.000 1.025 719 K CA 0.732 57.069 56.287 0.084 0.000 1.104 719 K CB 0.540 33.077 32.500 0.062 0.000 0.855 719 K HN 0.987 nan 8.250 nan 0.000 0.531 720 S N -1.530 114.225 115.700 0.091 0.000 2.552 720 S HA 0.238 4.709 4.470 0.000 0.000 0.272 720 S C -0.008 174.660 174.600 0.114 0.000 1.150 720 S CA -0.955 57.306 58.200 0.103 0.000 0.849 720 S CB 1.077 64.325 63.200 0.079 0.000 1.113 720 S HN -0.131 nan 8.310 nan 0.000 0.458 721 N N 1.016 119.813 118.700 0.163 0.000 2.205 721 N HA -0.131 4.609 4.740 0.000 0.000 0.186 721 N C 1.478 177.042 175.510 0.090 0.000 1.015 721 N CA 1.782 54.970 53.050 0.229 0.000 0.862 721 N CB -0.438 38.189 38.487 0.233 0.000 0.986 721 N HN 0.816 nan 8.380 nan 0.000 0.429 722 E N 1.387 121.623 120.200 0.060 0.000 2.028 722 E HA -0.160 4.190 4.350 0.000 0.000 0.191 722 E C 1.760 178.325 176.600 -0.057 0.000 0.988 722 E CA 1.317 57.732 56.400 0.024 0.000 0.799 722 E CB -0.345 29.382 29.700 0.044 0.000 0.755 722 E HN 0.443 nan 8.360 nan 0.000 0.447 723 E N -0.849 119.305 120.200 -0.077 0.000 2.153 723 E HA -0.145 4.205 4.350 0.000 0.000 0.194 723 E C 1.941 178.368 176.600 -0.289 0.000 0.988 723 E CA 1.200 57.520 56.400 -0.133 0.000 0.811 723 E CB -0.489 29.159 29.700 -0.087 0.000 0.746 723 E HN 0.375 nan 8.360 nan 0.000 0.466 724 G N 0.941 109.449 108.800 -0.487 0.000 2.408 724 G HA2 -0.192 3.768 3.960 0.000 0.000 0.217 724 G HA3 -0.192 3.768 3.960 0.000 0.000 0.217 724 G C 1.546 175.996 174.900 -0.751 0.000 1.150 724 G CA 0.724 45.134 45.100 -1.150 0.000 0.776 724 G HN 0.247 nan 8.290 nan 0.000 0.542 725 I N 0.231 120.578 120.570 -0.372 0.000 2.286 725 I HA -0.158 4.013 4.170 0.000 0.000 0.245 725 I C 2.975 179.054 176.117 -0.063 0.000 1.104 725 I CA 0.820 62.066 61.300 -0.091 0.000 1.397 725 I CB -0.300 37.712 38.000 0.020 0.000 1.072 725 I HN 0.202 nan 8.210 nan 0.000 0.417 726 Q N 0.593 120.334 119.800 -0.098 0.000 1.998 726 Q HA -0.258 4.082 4.340 0.000 0.000 0.209 726 Q C 2.420 178.364 176.000 -0.094 0.000 1.002 726 Q CA 1.563 57.318 55.803 -0.080 0.000 0.858 726 Q CB -0.365 28.318 28.738 -0.091 0.000 0.932 726 Q HN 0.390 nan 8.270 nan 0.000 0.416 727 R N 0.169 120.550 120.500 -0.197 0.000 2.113 727 R HA -0.173 4.167 4.340 0.000 0.000 0.244 727 R C 2.302 178.584 176.300 -0.031 0.000 1.142 727 R CA 1.400 57.336 56.100 -0.273 0.000 0.953 727 R CB -1.100 28.732 30.300 -0.780 0.000 0.860 727 R HN 0.217 nan 8.270 nan 0.000 0.438 728 V N 1.359 121.354 119.914 0.135 0.000 2.392 728 V HA -0.203 3.917 4.120 0.000 0.000 0.249 728 V C 2.316 178.500 176.094 0.149 0.000 1.059 728 V CA 1.513 63.988 62.300 0.291 0.000 1.051 728 V CB -0.366 31.636 31.823 0.298 0.000 0.658 728 V HN 0.262 nan 8.190 nan 0.000 0.455 729 L N 0.266 121.531 121.223 0.069 0.000 2.558 729 L HA 0.037 4.377 4.340 0.000 0.000 0.225 729 L C 1.686 178.569 176.870 0.021 0.000 1.128 729 L CA 1.309 56.169 54.840 0.034 0.000 0.868 729 L CB -0.195 41.874 42.059 0.017 0.000 1.006 729 L HN 0.582 nan 8.230 nan 0.000 0.454 730 T N -4.630 109.935 114.554 0.019 0.000 3.337 730 T HA 0.310 4.660 4.350 0.000 0.000 0.299 730 T C 0.148 174.860 174.700 0.021 0.000 0.998 730 T CA 0.106 62.211 62.100 0.008 0.000 0.948 730 T CB 0.196 69.055 68.868 -0.015 0.000 1.170 730 T HN 0.186 nan 8.240 nan 0.000 0.508 731 S N -0.432 115.305 115.700 0.062 0.000 2.643 731 S HA 0.428 4.898 4.470 0.000 0.000 0.266 731 S C -1.974 172.733 174.600 0.178 0.000 1.130 731 S CA -0.871 57.385 58.200 0.093 0.000 0.817 731 S CB 0.785 64.025 63.200 0.066 0.000 1.107 731 S HN -0.024 nan 8.310 nan 0.000 0.471 732 D N 1.082 121.599 120.400 0.194 0.000 2.508 732 D HA 0.409 5.049 4.640 0.000 0.000 0.224 732 D C -1.253 175.259 176.300 0.352 0.000 1.171 732 D CA 0.484 54.642 54.000 0.263 0.000 1.006 732 D CB -0.733 40.185 40.800 0.197 0.000 1.073 732 D HN 0.478 nan 8.370 nan 0.000 0.513 733 Y N 1.098 121.561 120.300 0.271 0.000 2.470 733 Y HA 0.560 5.111 4.550 0.000 0.000 0.341 733 Y C -1.396 174.677 175.900 0.289 0.000 1.021 733 Y CA -1.064 57.162 58.100 0.210 0.000 1.025 733 Y CB 1.581 40.129 38.460 0.146 0.000 1.266 733 Y HN 0.215 nan 8.280 nan 0.000 0.448 734 A N 5.530 128.132 122.820 -0.363 0.000 2.342 734 A HA 0.681 5.001 4.320 0.000 0.000 0.323 734 A C -2.107 175.275 177.584 -0.338 0.000 1.125 734 A CA -0.476 51.403 52.037 -0.263 0.000 0.785 734 A CB 0.611 19.268 19.000 -0.571 0.000 1.221 734 A HN 0.605 nan 8.150 nan 0.000 0.463 735 F N 2.957 122.817 119.950 -0.150 0.000 2.443 735 F HA 0.580 5.107 4.527 0.000 0.000 0.335 735 F C -0.746 175.032 175.800 -0.037 0.000 1.104 735 F CA -1.643 56.336 58.000 -0.035 0.000 1.013 735 F CB 1.537 40.661 39.000 0.208 0.000 1.136 735 F HN 0.291 nan 8.300 nan 0.000 0.470 736 L N 7.788 128.662 121.223 -0.582 0.000 2.270 736 L HA 0.383 4.723 4.340 0.000 0.000 0.286 736 L C -0.135 176.271 176.870 -0.773 0.000 1.059 736 L CA -0.061 54.468 54.840 -0.518 0.000 0.839 736 L CB -0.142 41.690 42.059 -0.378 0.000 1.221 736 L HN 0.751 nan 8.230 nan 0.000 0.431 737 M N 0.598 119.902 119.600 -0.493 0.000 2.745 737 M HA 0.659 5.139 4.480 0.000 0.000 0.290 737 M C -0.542 175.679 176.300 -0.131 0.000 1.262 737 M CA -1.022 54.083 55.300 -0.325 0.000 0.795 737 M CB 2.040 34.552 32.600 -0.146 0.000 1.758 737 M HN 0.156 nan 8.290 nan 0.000 0.461 738 E N 1.121 121.296 120.200 -0.041 0.000 2.354 738 E HA 0.155 4.505 4.350 0.000 0.000 0.269 738 E C 0.789 177.415 176.600 0.044 0.000 1.036 738 E CA 0.113 56.504 56.400 -0.015 0.000 0.876 738 E CB 1.388 31.116 29.700 0.046 0.000 1.009 738 E HN 0.782 nan 8.360 nan 0.000 0.416 739 S N 1.471 117.169 115.700 -0.004 0.000 2.370 739 S HA -0.259 4.212 4.470 0.000 0.000 0.226 739 S C 1.997 176.672 174.600 0.124 0.000 1.033 739 S CA 1.866 60.084 58.200 0.029 0.000 1.011 739 S CB -0.872 62.310 63.200 -0.031 0.000 0.852 739 S HN 0.730 nan 8.310 nan 0.000 0.457 740 T N -0.030 114.611 114.554 0.146 0.000 2.720 740 T HA -0.135 4.215 4.350 0.000 0.000 0.268 740 T C 1.928 176.957 174.700 0.548 0.000 1.037 740 T CA 1.965 64.249 62.100 0.306 0.000 1.144 740 T CB -1.661 67.395 68.868 0.313 0.000 0.864 740 T HN 0.485 nan 8.240 nan 0.000 0.444 741 T N 2.106 116.929 114.554 0.450 0.000 2.821 741 T HA 0.155 4.505 4.350 0.000 0.000 0.267 741 T C 1.965 176.887 174.700 0.369 0.000 1.046 741 T CA 1.078 63.431 62.100 0.422 0.000 1.139 741 T CB -0.454 68.616 68.868 0.338 0.000 0.871 741 T HN 0.404 nan 8.240 nan 0.000 0.454 742 I N 1.269 122.007 120.570 0.280 0.000 2.127 742 I HA -0.205 3.965 4.170 0.000 0.000 0.241 742 I C 2.763 179.027 176.117 0.246 0.000 1.075 742 I CA 1.567 63.004 61.300 0.229 0.000 1.334 742 I CB -0.438 37.654 38.000 0.154 0.000 1.040 742 I HN 0.308 nan 8.210 nan 0.000 0.405 743 E N 0.778 121.147 120.200 0.282 0.000 2.219 743 E HA -0.301 4.049 4.350 0.000 0.000 0.198 743 E C 2.104 178.946 176.600 0.402 0.000 0.998 743 E CA 1.523 58.109 56.400 0.310 0.000 0.818 743 E CB -0.143 29.746 29.700 0.314 0.000 0.741 743 E HN 0.487 nan 8.360 nan 0.000 0.477 744 F N -0.064 120.056 119.950 0.284 0.000 2.187 744 F HA -0.055 4.472 4.527 0.000 0.000 0.295 744 F C 1.900 177.710 175.800 0.017 0.000 1.091 744 F CA 0.869 58.883 58.000 0.024 0.000 1.308 744 F CB -0.061 38.760 39.000 -0.297 0.000 1.030 744 F HN -0.114 nan 8.300 nan 0.000 0.487 745 V N 0.169 120.153 119.914 0.118 0.000 2.548 745 V HA -0.227 3.893 4.120 0.000 0.000 0.249 745 V C 2.302 178.379 176.094 -0.029 0.000 1.055 745 V CA 2.070 64.388 62.300 0.030 0.000 1.065 745 V CB -1.304 30.620 31.823 0.169 0.000 0.681 745 V HN 0.579 nan 8.190 nan 0.000 0.462 746 T N -2.489 112.080 114.554 0.025 0.000 3.227 746 T HA -0.053 4.297 4.350 0.000 0.000 0.257 746 T C 1.386 176.073 174.700 -0.021 0.000 1.162 746 T CA 0.782 62.895 62.100 0.021 0.000 1.051 746 T CB -0.036 68.867 68.868 0.059 0.000 0.953 746 T HN 0.572 nan 8.240 nan 0.000 0.535 747 Q N 0.138 119.883 119.800 -0.091 0.000 2.387 747 Q HA 0.253 4.593 4.340 0.000 0.000 0.208 747 Q C 2.270 178.186 176.000 -0.140 0.000 0.935 747 Q CA 0.156 55.891 55.803 -0.113 0.000 0.891 747 Q CB 0.133 28.780 28.738 -0.152 0.000 1.007 747 Q HN 0.276 nan 8.270 nan 0.000 0.548 748 R N 0.844 121.213 120.500 -0.218 0.000 2.237 748 R HA 0.078 4.419 4.340 0.000 0.000 0.219 748 R C -0.091 176.160 176.300 -0.083 0.000 1.080 748 R CA 0.654 56.653 56.100 -0.168 0.000 0.995 748 R CB 0.162 30.327 30.300 -0.226 0.000 0.875 748 R HN 0.148 nan 8.270 nan 0.000 0.462 749 N N -0.861 117.803 118.700 -0.061 0.000 2.540 749 N HA 0.104 4.844 4.740 0.000 0.000 0.275 749 N C -0.719 174.781 175.510 -0.018 0.000 1.053 749 N CA -0.293 52.742 53.050 -0.026 0.000 0.876 749 N CB 1.840 40.325 38.487 -0.004 0.000 1.284 749 N HN 0.000 nan 8.380 nan 0.000 0.518 750 C N 0.652 119.941 119.300 -0.018 0.000 2.626 750 C HA 0.024 4.484 4.460 0.000 0.000 0.266 750 C C 1.967 176.951 174.990 -0.011 0.000 1.317 750 C CA -0.119 58.891 59.018 -0.014 0.000 1.716 750 C CB -1.169 26.561 27.740 -0.016 0.000 1.819 750 C HN 0.706 nan 8.230 nan 0.000 0.578 751 N N 0.406 119.098 118.700 -0.013 0.000 2.280 751 N HA 0.088 4.828 4.740 0.000 0.000 0.192 751 N C 0.128 175.624 175.510 -0.024 0.000 1.109 751 N CA 0.258 53.295 53.050 -0.021 0.000 0.855 751 N CB -0.049 38.422 38.487 -0.028 0.000 0.974 751 N HN 0.403 nan 8.380 nan 0.000 0.482 752 L N -0.375 120.848 121.223 -0.001 0.000 2.358 752 L HA 0.548 4.889 4.340 0.000 0.000 0.268 752 L C 0.206 177.096 176.870 0.033 0.000 1.032 752 L CA -0.527 54.325 54.840 0.020 0.000 0.805 752 L CB 1.783 43.873 42.059 0.053 0.000 1.253 752 L HN -0.004 nan 8.230 nan 0.000 0.452 753 T N -0.173 114.416 114.554 0.058 0.000 2.802 753 T HA 0.140 4.490 4.350 0.000 0.000 0.311 753 T C -1.498 173.255 174.700 0.088 0.000 1.405 753 T CA -0.571 61.567 62.100 0.063 0.000 1.016 753 T CB 1.882 70.777 68.868 0.045 0.000 1.352 753 T HN 0.620 nan 8.240 nan 0.000 0.498 754 Q N 3.097 122.942 119.800 0.075 0.000 2.295 754 Q HA 0.388 4.729 4.340 0.000 0.000 0.259 754 Q C -0.480 175.557 176.000 0.061 0.000 0.976 754 Q CA -0.632 55.213 55.803 0.070 0.000 0.923 754 Q CB 0.339 29.110 28.738 0.055 0.000 1.185 754 Q HN 0.490 nan 8.270 nan 0.000 0.410 755 I N 4.407 125.017 120.570 0.066 0.000 2.395 755 I HA 0.317 4.488 4.170 0.000 0.000 0.289 755 I C 1.225 177.352 176.117 0.018 0.000 1.023 755 I CA 0.994 62.325 61.300 0.053 0.000 1.350 755 I CB -0.127 37.910 38.000 0.062 0.000 1.409 755 I HN 0.982 nan 8.210 nan 0.000 0.507 756 G N 5.086 113.895 108.800 0.015 0.000 2.645 756 G HA2 -0.088 3.872 3.960 0.000 0.000 0.246 756 G HA3 -0.088 3.872 3.960 0.000 0.000 0.246 756 G C 0.155 175.054 174.900 -0.002 0.000 1.322 756 G CA -0.225 44.877 45.100 0.004 0.000 0.898 756 G HN 1.023 nan 8.290 nan 0.000 0.573 757 G N -1.862 106.932 108.800 -0.010 0.000 2.702 757 G HA2 0.668 4.629 3.960 0.000 0.000 0.254 757 G HA3 0.668 4.629 3.960 0.000 0.000 0.254 757 G C -0.519 174.356 174.900 -0.043 0.000 1.380 757 G CA -0.589 44.499 45.100 -0.021 0.000 1.042 757 G HN 0.912 nan 8.290 nan 0.000 0.557 758 L N 0.377 121.564 121.223 -0.060 0.000 2.410 758 L HA 0.273 4.613 4.340 0.000 0.000 0.273 758 L C 1.567 178.366 176.870 -0.118 0.000 1.152 758 L CA 0.224 55.004 54.840 -0.101 0.000 0.855 758 L CB 1.037 43.031 42.059 -0.108 0.000 1.129 758 L HN 0.443 nan 8.230 nan 0.000 0.463 759 I N 1.551 122.006 120.570 -0.192 0.000 2.333 759 I HA -0.100 4.070 4.170 0.000 0.000 0.246 759 I C 0.749 176.683 176.117 -0.305 0.000 1.106 759 I CA 0.846 61.999 61.300 -0.244 0.000 1.411 759 I CB 0.050 37.797 38.000 -0.422 0.000 1.082 759 I HN 0.774 nan 8.210 nan 0.000 0.420 760 D N -1.451 118.699 120.400 -0.416 0.000 2.898 760 D HA 0.223 4.863 4.640 0.000 0.000 0.266 760 D C -0.465 175.687 176.300 -0.247 0.000 1.173 760 D CA -0.482 53.314 54.000 -0.340 0.000 1.078 760 D CB 1.488 41.962 40.800 -0.543 0.000 1.326 760 D HN -0.188 nan 8.370 nan 0.000 0.622 761 S N -0.838 114.737 115.700 -0.208 0.000 2.413 761 S HA 0.331 4.802 4.470 0.000 0.000 0.170 761 S C -0.915 173.575 174.600 -0.185 0.000 1.294 761 S CA -0.823 57.269 58.200 -0.181 0.000 1.201 761 S CB -0.448 62.674 63.200 -0.130 0.000 1.328 761 S HN 0.519 nan 8.310 nan 0.000 0.418 762 K N 1.550 121.811 120.400 -0.232 0.000 2.210 762 K HA 0.907 5.227 4.320 0.000 0.000 0.236 762 K C 0.468 176.880 176.600 -0.314 0.000 1.016 762 K CA -1.068 55.074 56.287 -0.242 0.000 0.913 762 K CB 0.895 33.255 32.500 -0.234 0.000 1.141 762 K HN 0.339 nan 8.250 nan 0.000 0.462 763 G N -0.259 108.339 108.800 -0.337 0.000 2.630 763 G HA2 0.497 4.458 3.960 0.000 0.000 0.296 763 G HA3 0.497 4.458 3.960 0.000 0.000 0.296 763 G C -1.639 172.992 174.900 -0.448 0.000 1.285 763 G CA -0.707 44.139 45.100 -0.423 0.000 0.958 763 G HN 0.382 nan 8.290 nan 0.000 0.479 764 Y N -0.609 119.396 120.300 -0.492 0.000 2.361 764 Y HA 0.702 5.252 4.550 0.000 0.000 0.332 764 Y C 0.853 176.238 175.900 -0.859 0.000 1.101 764 Y CA -0.998 56.720 58.100 -0.637 0.000 1.137 764 Y CB 2.012 40.036 38.460 -0.727 0.000 1.207 764 Y HN 0.738 nan 8.280 nan 0.000 0.463 765 G N 0.456 109.113 108.800 -0.238 0.000 2.694 765 G HA2 0.543 4.504 3.960 0.000 0.000 0.290 765 G HA3 0.543 4.504 3.960 0.000 0.000 0.290 765 G C -1.888 173.280 174.900 0.446 0.000 1.386 765 G CA -0.879 44.260 45.100 0.064 0.000 0.872 765 G HN 0.396 nan 8.290 nan 0.000 0.475 766 V N 0.598 120.782 119.914 0.450 0.000 2.461 766 V HA 0.540 4.660 4.120 0.000 0.000 0.275 766 V C 1.143 177.327 176.094 0.150 0.000 1.047 766 V CA -0.059 62.419 62.300 0.297 0.000 0.955 766 V CB 1.058 32.995 31.823 0.190 0.000 0.988 766 V HN 0.929 nan 8.190 nan 0.000 0.471 767 G N 3.557 112.361 108.800 0.006 0.000 2.349 767 G HA2 0.519 4.479 3.960 0.000 0.000 0.281 767 G HA3 0.519 4.479 3.960 0.000 0.000 0.281 767 G C 0.122 174.869 174.900 -0.254 0.000 1.182 767 G CA 0.044 44.975 45.100 -0.280 0.000 0.899 767 G HN 0.833 nan 8.290 nan 0.000 0.455 768 T N 0.973 115.349 114.554 -0.297 0.000 2.908 768 T HA 0.705 5.055 4.350 0.000 0.000 0.290 768 T C -2.957 171.592 174.700 -0.252 0.000 1.034 768 T CA -2.155 59.809 62.100 -0.227 0.000 1.010 768 T CB 2.727 71.515 68.868 -0.134 0.000 1.068 768 T HN 0.195 nan 8.240 nan 0.000 0.481 769 P HA 0.129 nan 4.420 nan 0.000 0.268 769 P C -0.089 177.125 177.300 -0.143 0.000 1.208 769 P CA -0.427 62.561 63.100 -0.187 0.000 0.777 769 P CB 0.274 31.802 31.700 -0.287 0.000 0.875 770 M N 2.323 121.862 119.600 -0.101 0.000 2.252 770 M HA 0.259 4.739 4.480 0.000 0.000 0.348 770 M C 1.184 177.460 176.300 -0.040 0.000 1.334 770 M CA 1.717 56.968 55.300 -0.082 0.000 1.071 770 M CB -0.766 31.788 32.600 -0.077 0.000 1.763 770 M HN 0.731 nan 8.290 nan 0.000 0.452 771 G N 2.446 111.220 108.800 -0.044 0.000 2.157 771 G HA2 -0.241 3.719 3.960 0.000 0.000 0.248 771 G HA3 -0.241 3.719 3.960 0.000 0.000 0.248 771 G C 0.167 175.043 174.900 -0.039 0.000 0.979 771 G CA 0.370 45.453 45.100 -0.029 0.000 0.650 771 G HN 0.877 nan 8.290 nan 0.000 0.529 772 S N 0.726 116.393 115.700 -0.055 0.000 2.531 772 S HA 0.504 4.974 4.470 0.000 0.000 0.279 772 S C -0.157 174.419 174.600 -0.041 0.000 1.305 772 S CA -0.333 57.839 58.200 -0.047 0.000 1.058 772 S CB 1.177 64.349 63.200 -0.046 0.000 0.899 772 S HN 0.082 nan 8.310 nan 0.000 0.493 773 P HA 0.010 nan 4.420 nan 0.000 0.223 773 P C 0.314 177.499 177.300 -0.192 0.000 1.151 773 P CA 0.878 63.888 63.100 -0.151 0.000 0.787 773 P CB -0.021 31.544 31.700 -0.226 0.000 0.788 774 Y N -0.379 119.873 120.300 -0.080 0.000 2.421 774 Y HA -0.084 4.467 4.550 0.000 0.000 0.292 774 Y C 2.689 178.558 175.900 -0.052 0.000 1.136 774 Y CA 0.870 58.922 58.100 -0.081 0.000 1.255 774 Y CB -0.538 37.831 38.460 -0.151 0.000 0.991 774 Y HN -0.128 nan 8.280 nan 0.000 0.552 775 R N 1.028 121.570 120.500 0.069 0.000 2.080 775 R HA -0.262 4.078 4.340 0.000 0.000 0.236 775 R C 2.192 178.523 176.300 0.051 0.000 1.137 775 R CA 2.168 58.297 56.100 0.048 0.000 0.943 775 R CB -0.174 30.134 30.300 0.013 0.000 0.846 775 R HN 0.202 nan 8.270 nan 0.000 0.431 776 K N 0.847 121.260 120.400 0.022 0.000 2.025 776 K HA -0.093 4.227 4.320 0.000 0.000 0.207 776 K C 1.963 178.583 176.600 0.033 0.000 1.049 776 K CA 1.726 58.025 56.287 0.020 0.000 0.933 776 K CB -0.025 32.473 32.500 -0.004 0.000 0.714 776 K HN 0.121 nan 8.250 nan 0.000 0.438 777 K N 0.157 120.570 120.400 0.021 0.000 2.044 777 K HA -0.129 4.191 4.320 0.000 0.000 0.210 777 K C 2.103 178.765 176.600 0.103 0.000 1.049 777 K CA 1.988 58.304 56.287 0.048 0.000 0.927 777 K CB -0.278 32.239 32.500 0.028 0.000 0.713 777 K HN 0.199 nan 8.250 nan 0.000 0.443 778 I N 0.498 121.147 120.570 0.132 0.000 2.439 778 I HA -0.222 3.948 4.170 0.000 0.000 0.251 778 I C 2.210 178.401 176.117 0.123 0.000 1.139 778 I CA 1.005 62.391 61.300 0.144 0.000 1.438 778 I CB -0.269 37.814 38.000 0.139 0.000 1.085 778 I HN 0.186 nan 8.210 nan 0.000 0.427 779 T N 1.298 115.914 114.554 0.104 0.000 2.746 779 T HA -0.087 4.264 4.350 0.000 0.000 0.267 779 T C 1.930 176.679 174.700 0.082 0.000 1.039 779 T CA 1.242 63.399 62.100 0.096 0.000 1.142 779 T CB -0.103 68.810 68.868 0.076 0.000 0.866 779 T HN 0.220 nan 8.240 nan 0.000 0.444 780 I N 1.350 121.961 120.570 0.069 0.000 2.179 780 I HA -0.179 3.991 4.170 0.000 0.000 0.242 780 I C 2.982 179.138 176.117 0.065 0.000 1.088 780 I CA 1.309 62.644 61.300 0.057 0.000 1.357 780 I CB -0.831 37.196 38.000 0.046 0.000 1.051 780 I HN 0.193 nan 8.210 nan 0.000 0.409 781 A N 1.345 124.212 122.820 0.078 0.000 1.940 781 A HA -0.175 4.145 4.320 0.000 0.000 0.219 781 A C 2.325 179.954 177.584 0.075 0.000 1.176 781 A CA 1.533 53.615 52.037 0.076 0.000 0.631 781 A CB -0.723 18.334 19.000 0.096 0.000 0.814 781 A HN 0.392 nan 8.150 nan 0.000 0.446 782 I N -0.588 120.040 120.570 0.096 0.000 2.233 782 I HA -0.208 3.962 4.170 0.000 0.000 0.243 782 I C 2.407 178.585 176.117 0.100 0.000 1.093 782 I CA 0.923 62.293 61.300 0.116 0.000 1.380 782 I CB -0.418 37.688 38.000 0.176 0.000 1.067 782 I HN 0.301 nan 8.210 nan 0.000 0.413 783 L N 0.364 121.638 121.223 0.084 0.000 2.012 783 L HA -0.299 4.042 4.340 0.000 0.000 0.210 783 L C 2.718 179.621 176.870 0.055 0.000 1.073 783 L CA 1.601 56.480 54.840 0.065 0.000 0.748 783 L CB -0.688 41.403 42.059 0.052 0.000 0.891 783 L HN 0.403 nan 8.230 nan 0.000 0.431 784 Q N -0.105 119.726 119.800 0.051 0.000 1.998 784 Q HA -0.283 4.057 4.340 0.000 0.000 0.209 784 Q C 2.289 178.316 176.000 0.045 0.000 1.002 784 Q CA 1.865 57.694 55.803 0.043 0.000 0.858 784 Q CB -0.096 28.666 28.738 0.040 0.000 0.932 784 Q HN 0.290 nan 8.270 nan 0.000 0.416 785 L N 0.891 122.145 121.223 0.052 0.000 2.127 785 L HA -0.203 4.137 4.340 0.000 0.000 0.211 785 L C 2.354 179.265 176.870 0.067 0.000 1.089 785 L CA 1.728 56.599 54.840 0.051 0.000 0.757 785 L CB -1.089 40.997 42.059 0.045 0.000 0.899 785 L HN 0.370 nan 8.230 nan 0.000 0.434 786 Q N -0.843 119.004 119.800 0.078 0.000 2.046 786 Q HA -0.231 4.110 4.340 0.000 0.000 0.200 786 Q C 2.141 178.176 176.000 0.057 0.000 0.975 786 Q CA 1.665 57.516 55.803 0.081 0.000 0.836 786 Q CB -0.016 28.768 28.738 0.077 0.000 0.896 786 Q HN 0.481 nan 8.270 nan 0.000 0.428 787 E N 0.292 120.519 120.200 0.045 0.000 2.268 787 E HA -0.185 4.166 4.350 0.000 0.000 0.195 787 E C 0.867 177.484 176.600 0.029 0.000 0.995 787 E CA 1.091 57.509 56.400 0.031 0.000 0.836 787 E CB 0.227 29.943 29.700 0.027 0.000 0.763 787 E HN 0.425 nan 8.360 nan 0.000 0.491 788 E N -1.559 118.663 120.200 0.037 0.000 2.501 788 E HA 0.159 4.509 4.350 0.000 0.000 0.200 788 E C 0.992 177.619 176.600 0.045 0.000 1.016 788 E CA 0.411 56.831 56.400 0.034 0.000 0.921 788 E CB 0.767 30.485 29.700 0.029 0.000 1.034 788 E HN 0.218 nan 8.360 nan 0.000 0.468 789 G N 1.978 110.814 108.800 0.060 0.000 2.179 789 G HA2 -0.324 3.636 3.960 0.000 0.000 0.260 789 G HA3 -0.324 3.636 3.960 0.000 0.000 0.260 789 G C 1.079 176.049 174.900 0.116 0.000 0.977 789 G CA 0.552 45.708 45.100 0.093 0.000 0.641 789 G HN 0.212 nan 8.290 nan 0.000 0.533 790 K N -0.126 120.323 120.400 0.081 0.000 2.103 790 K HA 0.207 4.527 4.320 0.000 0.000 0.204 790 K C 2.591 179.235 176.600 0.073 0.000 1.052 790 K CA 1.008 57.331 56.287 0.061 0.000 0.945 790 K CB -0.189 32.329 32.500 0.030 0.000 0.722 790 K HN 0.493 nan 8.250 nan 0.000 0.443 791 L N 0.028 121.313 121.223 0.104 0.000 2.056 791 L HA -0.197 4.143 4.340 0.000 0.000 0.207 791 L C 2.656 179.653 176.870 0.213 0.000 1.078 791 L CA 1.375 56.306 54.840 0.152 0.000 0.749 791 L CB -0.591 41.584 42.059 0.194 0.000 0.901 791 L HN 0.254 nan 8.230 nan 0.000 0.433 792 H N 0.169 119.299 119.070 0.099 0.000 2.321 792 H HA -0.256 4.300 4.556 0.000 0.000 0.300 792 H C 2.285 177.669 175.328 0.094 0.000 1.087 792 H CA 2.224 58.320 56.048 0.080 0.000 1.319 792 H CB -0.092 29.697 29.762 0.046 0.000 1.379 792 H HN 0.137 nan 8.280 nan 0.000 0.501 793 M N -0.422 119.189 119.600 0.019 0.000 2.082 793 M HA -0.252 4.229 4.480 0.000 0.000 0.258 793 M C 2.064 178.371 176.300 0.012 0.000 1.069 793 M CA 2.235 57.517 55.300 -0.031 0.000 1.102 793 M CB -0.140 32.480 32.600 0.034 0.000 1.336 793 M HN 0.458 nan 8.290 nan 0.000 0.404 794 M N -0.248 119.407 119.600 0.093 0.000 2.149 794 M HA -0.257 4.223 4.480 0.000 0.000 0.261 794 M C 2.234 178.825 176.300 0.486 0.000 1.064 794 M CA 1.863 57.292 55.300 0.215 0.000 1.102 794 M CB -0.442 32.169 32.600 0.019 0.000 1.369 794 M HN 0.293 nan 8.290 nan 0.000 0.408 795 K N 0.164 120.792 120.400 0.380 0.000 2.025 795 K HA -0.153 4.168 4.320 0.000 0.000 0.207 795 K C 1.868 178.606 176.600 0.231 0.000 1.049 795 K CA 1.096 57.540 56.287 0.261 0.000 0.933 795 K CB 0.073 32.471 32.500 -0.169 0.000 0.714 795 K HN 0.147 nan 8.250 nan 0.000 0.438 796 E N 1.134 121.328 120.200 -0.010 0.000 2.086 796 E HA -0.288 4.063 4.350 0.000 0.000 0.205 796 E C 1.896 178.555 176.600 0.099 0.000 1.027 796 E CA 1.486 57.879 56.400 -0.013 0.000 0.830 796 E CB -0.177 29.436 29.700 -0.144 0.000 0.751 796 E HN 0.346 nan 8.360 nan 0.000 0.456 797 K N -0.457 119.980 120.400 0.062 0.000 2.063 797 K HA -0.178 4.142 4.320 0.000 0.000 0.208 797 K C 1.798 178.311 176.600 -0.146 0.000 1.048 797 K CA 1.662 57.880 56.287 -0.114 0.000 0.928 797 K CB -0.190 32.153 32.500 -0.261 0.000 0.713 797 K HN 0.126 nan 8.250 nan 0.000 0.442 798 W N -0.525 120.972 121.300 0.329 0.000 3.114 798 W HA 0.194 4.854 4.660 0.001 0.000 0.279 798 W C 0.724 177.395 176.519 0.254 0.000 1.277 798 W CA -0.856 56.647 57.345 0.264 0.000 1.630 798 W CB 0.313 29.907 29.460 0.224 0.000 1.087 798 W HN 0.053 nan 8.180 nan 0.000 0.637 799 W N 0.000 121.472 121.300 0.286 0.000 2.388 799 W HA 0.000 4.660 4.660 0.000 0.000 0.303 799 W CA 0.000 57.515 57.345 0.284 0.000 1.226 799 W CB 0.000 29.587 29.460 0.212 0.000 1.126 799 W HN 0.000 nan 8.180 nan 0.000 0.535