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 2xxv_1_B DATA FIRST_RESID 431 DATA SEQUENCE RSLIVTTILE EPYVLFKKSD KPLYGNDRFE GYCIDLLREL STILGFTYEI DATA SEQUENCE RLVEDGKYGA QDDVNGQWNG 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 SKGYGVGTPK GSPYRDKITI 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 0.000 176.339 176.300 0.064 0.000 0.893 431 R CA 0.000 56.131 56.100 0.051 0.000 0.921 431 R CB 0.000 30.323 30.300 0.038 0.000 0.687 432 S N 1.298 117.030 115.700 0.052 0.000 2.565 432 S HA 0.332 4.802 4.470 -0.000 0.000 0.276 432 S C 0.323 174.944 174.600 0.036 0.000 1.326 432 S CA -0.748 57.494 58.200 0.070 0.000 1.045 432 S CB 0.414 63.643 63.200 0.048 0.000 0.918 432 S HN 0.306 nan 8.310 nan 0.000 0.505 433 L N 3.193 124.430 121.223 0.023 0.000 2.397 433 L HA 0.264 4.604 4.340 -0.000 0.000 0.271 433 L C -0.078 176.763 176.870 -0.049 0.000 1.148 433 L CA -0.527 54.241 54.840 -0.121 0.000 0.825 433 L CB 0.169 41.993 42.059 -0.390 0.000 1.117 433 L HN 0.437 nan 8.230 nan 0.000 0.456 434 I N 3.766 124.283 120.570 -0.089 0.000 2.352 434 I HA 0.163 4.333 4.170 -0.000 0.000 0.290 434 I C 0.132 176.183 176.117 -0.110 0.000 1.036 434 I CA -0.189 61.074 61.300 -0.062 0.000 1.336 434 I CB 1.197 39.164 38.000 -0.056 0.000 1.407 434 I HN 0.172 nan 8.210 nan 0.000 0.497 435 V N 5.871 125.737 119.914 -0.081 0.000 2.357 435 V HA 0.265 4.385 4.120 -0.000 0.000 0.284 435 V C 0.508 176.514 176.094 -0.147 0.000 1.018 435 V CA -0.549 61.669 62.300 -0.138 0.000 0.841 435 V CB 1.633 33.373 31.823 -0.137 0.000 0.991 435 V HN 0.818 nan 8.190 nan 0.000 0.437 436 T N 3.847 118.302 114.554 -0.164 0.000 2.882 436 T HA 0.603 4.953 4.350 -0.000 0.000 0.287 436 T C -0.139 174.437 174.700 -0.208 0.000 0.992 436 T CA 0.221 62.220 62.100 -0.168 0.000 1.076 436 T CB 1.261 70.040 68.868 -0.148 0.000 0.961 436 T HN 0.926 nan 8.240 nan 0.000 0.490 437 T N 3.271 117.681 114.554 -0.240 0.000 2.665 437 T HA 0.685 5.034 4.350 -0.000 0.000 0.303 437 T C -1.884 172.639 174.700 -0.295 0.000 1.334 437 T CA -0.632 61.300 62.100 -0.281 0.000 1.011 437 T CB 1.028 69.705 68.868 -0.318 0.000 1.573 437 T HN 0.690 nan 8.240 nan 0.000 0.492 438 I N 1.234 121.618 120.570 -0.309 0.000 2.841 438 I HA 0.492 4.662 4.170 -0.000 0.000 0.298 438 I C -1.295 174.694 176.117 -0.213 0.000 1.304 438 I CA -1.199 59.934 61.300 -0.279 0.000 1.019 438 I CB 1.748 39.496 38.000 -0.421 0.000 1.282 438 I HN 0.621 nan 8.210 nan 0.000 0.432 439 L N 5.429 126.549 121.223 -0.170 0.000 2.462 439 L HA 0.288 4.628 4.340 -0.000 0.000 0.272 439 L C -0.541 176.298 176.870 -0.051 0.000 1.166 439 L CA 0.547 55.297 54.840 -0.150 0.000 0.880 439 L CB 0.185 42.142 42.059 -0.171 0.000 1.142 439 L HN 0.472 nan 8.230 nan 0.000 0.473 440 E N 2.845 123.027 120.200 -0.030 0.000 2.539 440 E HA 0.107 4.457 4.350 -0.000 0.000 0.332 440 E C -0.972 175.635 176.600 0.012 0.000 0.910 440 E CA -0.427 56.008 56.400 0.058 0.000 0.785 440 E CB 1.013 30.803 29.700 0.150 0.000 1.406 440 E HN 0.500 nan 8.360 nan 0.000 0.391 441 E N 5.087 125.227 120.200 -0.099 0.000 2.384 441 E HA 0.184 4.534 4.350 -0.000 0.000 0.266 441 E C -1.665 174.476 176.600 -0.766 0.000 1.012 441 E CA -1.533 54.651 56.400 -0.361 0.000 0.901 441 E CB 0.806 30.358 29.700 -0.245 0.000 0.967 441 E HN 0.285 nan 8.360 nan 0.000 0.435 442 P HA 0.074 nan 4.420 nan 0.000 0.262 442 P C -0.379 176.403 177.300 -0.863 0.000 1.651 442 P CA 0.076 62.542 63.100 -1.057 0.000 1.119 442 P CB -0.020 30.901 31.700 -1.300 0.000 1.552 443 Y N -0.284 119.752 120.300 -0.439 0.000 2.206 443 Y HA 0.074 4.624 4.550 -0.001 0.000 0.292 443 Y C 1.325 177.032 175.900 -0.322 0.000 1.123 443 Y CA 0.739 58.684 58.100 -0.258 0.000 1.142 443 Y CB -0.008 38.385 38.460 -0.112 0.000 1.006 443 Y HN -0.257 nan 8.280 nan 0.000 0.518 444 V N 2.113 121.947 119.914 -0.134 0.000 2.612 444 V HA 0.410 4.530 4.120 -0.000 0.000 0.301 444 V C -0.824 175.164 176.094 -0.176 0.000 1.059 444 V CA -0.973 61.220 62.300 -0.178 0.000 0.886 444 V CB 1.810 33.530 31.823 -0.171 0.000 1.007 444 V HN 0.124 nan 8.190 nan 0.000 0.426 445 L N 0.472 121.605 121.223 -0.150 0.000 2.403 445 L HA 0.788 5.127 4.340 -0.000 0.000 0.253 445 L C -1.133 175.715 176.870 -0.037 0.000 1.045 445 L CA -0.910 53.861 54.840 -0.116 0.000 0.845 445 L CB 1.741 43.770 42.059 -0.051 0.000 1.447 445 L HN 0.300 nan 8.230 nan 0.000 0.411 446 F N 1.489 121.472 119.950 0.054 0.000 2.472 446 F HA 0.321 4.848 4.527 -0.000 0.000 0.364 446 F C 0.874 176.664 175.800 -0.017 0.000 1.090 446 F CA -0.214 57.769 58.000 -0.028 0.000 1.188 446 F CB 0.693 39.660 39.000 -0.055 0.000 1.105 446 F HN 0.478 nan 8.300 nan 0.000 0.536 447 K N 4.406 124.908 120.400 0.171 0.000 2.448 447 K HA 0.059 4.379 4.320 -0.000 0.000 0.278 447 K C -0.137 176.502 176.600 0.065 0.000 1.009 447 K CA -0.511 55.844 56.287 0.114 0.000 0.995 447 K CB 0.495 33.044 32.500 0.082 0.000 0.917 447 K HN 0.381 nan 8.250 nan 0.000 0.481 448 K N 2.051 122.490 120.400 0.065 0.000 2.249 448 K HA 0.172 4.491 4.320 -0.000 0.000 0.280 448 K C -0.427 176.173 176.600 0.001 0.000 1.033 448 K CA -0.224 56.079 56.287 0.027 0.000 0.946 448 K CB 1.549 34.073 32.500 0.040 0.000 1.005 448 K HN 0.600 nan 8.250 nan 0.000 0.469 449 S N 0.957 116.639 115.700 -0.030 0.000 2.550 449 S HA 0.189 4.659 4.470 -0.000 0.000 0.270 449 S C -0.324 174.248 174.600 -0.047 0.000 1.145 449 S CA -0.638 57.539 58.200 -0.038 0.000 0.852 449 S CB 1.139 64.303 63.200 -0.060 0.000 1.119 449 S HN 0.479 nan 8.310 nan 0.000 0.465 450 D N 1.393 121.772 120.400 -0.035 0.000 2.312 450 D HA 0.148 4.788 4.640 -0.000 0.000 0.211 450 D C 0.154 176.427 176.300 -0.044 0.000 0.964 450 D CA 1.104 55.084 54.000 -0.034 0.000 0.877 450 D CB 0.272 41.059 40.800 -0.020 0.000 0.924 450 D HN 0.242 nan 8.370 nan 0.000 0.515 451 K N 0.484 120.851 120.400 -0.056 0.000 2.295 451 K HA 0.471 4.791 4.320 -0.000 0.000 0.239 451 K C -2.508 174.014 176.600 -0.129 0.000 0.991 451 K CA -2.127 54.122 56.287 -0.064 0.000 0.845 451 K CB 0.702 33.181 32.500 -0.035 0.000 1.197 451 K HN -0.220 nan 8.250 nan 0.000 0.441 452 P HA 0.177 nan 4.420 nan 0.000 0.268 452 P C -0.531 176.433 177.300 -0.560 0.000 1.205 452 P CA 0.030 62.919 63.100 -0.352 0.000 0.771 452 P CB 0.435 31.950 31.700 -0.308 0.000 0.858 453 L N 2.907 123.730 121.223 -0.667 0.000 2.330 453 L HA 0.549 4.888 4.340 -0.000 0.000 0.271 453 L C -0.487 175.875 176.870 -0.847 0.000 1.013 453 L CA -0.808 53.668 54.840 -0.607 0.000 0.816 453 L CB 1.055 42.925 42.059 -0.315 0.000 1.287 453 L HN 0.362 nan 8.230 nan 0.000 0.435 454 Y N -0.447 119.813 120.300 -0.066 0.000 2.576 454 Y HA 0.682 5.232 4.550 -0.000 0.000 0.346 454 Y C 0.819 176.705 175.900 -0.022 0.000 1.018 454 Y CA -0.129 57.942 58.100 -0.048 0.000 1.050 454 Y CB 1.559 40.002 38.460 -0.029 0.000 1.280 454 Y HN 0.777 nan 8.280 nan 0.000 0.474 455 G N 1.492 110.403 108.800 0.185 0.000 2.582 455 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.288 455 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.288 455 G C 0.719 175.739 174.900 0.201 0.000 1.247 455 G CA 0.675 45.873 45.100 0.164 0.000 0.972 455 G HN 0.694 nan 8.290 nan 0.000 0.557 456 N N 0.844 119.666 118.700 0.203 0.000 2.381 456 N HA -0.034 4.706 4.740 -0.000 0.000 0.182 456 N C 1.635 177.306 175.510 0.269 0.000 1.025 456 N CA 1.336 54.582 53.050 0.327 0.000 0.888 456 N CB -0.383 38.217 38.487 0.188 0.000 0.965 456 N HN 0.574 nan 8.380 nan 0.000 0.438 457 D N 0.930 121.403 120.400 0.121 0.000 2.309 457 D HA -0.045 4.595 4.640 -0.000 0.000 0.212 457 D C 1.555 177.841 176.300 -0.023 0.000 0.968 457 D CA 0.533 54.571 54.000 0.063 0.000 0.882 457 D CB 0.123 40.947 40.800 0.041 0.000 0.918 457 D HN 0.183 nan 8.370 nan 0.000 0.503 458 R N -1.207 119.192 120.500 -0.168 0.000 2.237 458 R HA 0.021 4.360 4.340 -0.000 0.000 0.219 458 R C 0.032 176.091 176.300 -0.402 0.000 1.080 458 R CA 0.403 56.257 56.100 -0.409 0.000 0.995 458 R CB 0.069 29.933 30.300 -0.727 0.000 0.875 458 R HN 0.144 nan 8.270 nan 0.000 0.462 459 F N 0.366 120.395 119.950 0.131 0.000 2.507 459 F HA 0.312 4.838 4.527 -0.001 0.000 0.327 459 F C 0.330 176.158 175.800 0.048 0.000 1.068 459 F CA -1.128 56.914 58.000 0.071 0.000 0.965 459 F CB 1.430 40.439 39.000 0.015 0.000 1.192 459 F HN -0.058 nan 8.300 nan 0.000 0.476 460 E N 0.280 120.588 120.200 0.181 0.000 2.458 460 E HA 0.847 5.197 4.350 -0.000 0.000 0.278 460 E C -0.707 175.736 176.600 -0.260 0.000 1.004 460 E CA -1.373 55.076 56.400 0.082 0.000 0.823 460 E CB 2.403 32.251 29.700 0.246 0.000 1.396 460 E HN 0.961 nan 8.360 nan 0.000 0.463 461 G N -0.480 107.863 108.800 -0.762 0.000 2.347 461 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.477 461 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.477 461 G C -0.535 173.547 174.900 -1.363 0.000 1.349 461 G CA -0.298 43.790 45.100 -1.687 0.000 1.000 461 G HN 0.662 nan 8.290 nan 0.000 0.605 462 Y N -0.064 119.347 120.300 -1.481 0.000 2.114 462 Y HA -0.161 4.389 4.550 -0.001 0.000 0.282 462 Y C 2.996 178.757 175.900 -0.231 0.000 1.165 462 Y CA 3.169 60.938 58.100 -0.551 0.000 1.148 462 Y CB -0.439 38.005 38.460 -0.027 0.000 0.972 462 Y HN 0.590 nan 8.280 nan 0.000 0.504 463 C N -0.024 119.282 119.300 0.010 0.000 2.446 463 C HA -0.100 4.360 4.460 -0.000 0.000 0.279 463 C C 2.658 177.517 174.990 -0.218 0.000 1.366 463 C CA 0.422 59.386 59.018 -0.091 0.000 1.763 463 C CB -1.329 26.398 27.740 -0.021 0.000 1.929 463 C HN 0.588 nan 8.230 nan 0.000 0.509 464 I N 1.241 121.688 120.570 -0.204 0.000 2.286 464 I HA -0.100 4.070 4.170 -0.000 0.000 0.245 464 I C 2.129 178.186 176.117 -0.099 0.000 1.104 464 I CA 1.637 62.859 61.300 -0.131 0.000 1.397 464 I CB -1.532 36.435 38.000 -0.054 0.000 1.072 464 I HN 0.285 nan 8.210 nan 0.000 0.417 465 D N 0.953 121.295 120.400 -0.098 0.000 2.123 465 D HA -0.182 4.457 4.640 -0.000 0.000 0.196 465 D C 2.188 178.387 176.300 -0.169 0.000 0.992 465 D CA 0.963 54.931 54.000 -0.054 0.000 0.833 465 D CB -0.341 40.489 40.800 0.051 0.000 0.954 465 D HN 0.175 nan 8.370 nan 0.000 0.455 466 L N 0.584 121.613 121.223 -0.323 0.000 1.989 466 L HA -0.147 4.193 4.340 -0.000 0.000 0.211 466 L C 2.128 178.848 176.870 -0.251 0.000 1.071 466 L CA 1.446 56.075 54.840 -0.352 0.000 0.749 466 L CB -0.856 40.888 42.059 -0.526 0.000 0.890 466 L HN 0.039 nan 8.230 nan 0.000 0.431 467 L N -0.078 120.986 121.223 -0.266 0.000 2.042 467 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 467 L C 2.766 179.452 176.870 -0.306 0.000 1.076 467 L CA 2.135 56.790 54.840 -0.309 0.000 0.749 467 L CB -0.849 40.962 42.059 -0.412 0.000 0.893 467 L HN 0.428 nan 8.230 nan 0.000 0.432 468 R N -0.723 119.680 120.500 -0.162 0.000 2.083 468 R HA -0.176 4.164 4.340 -0.000 0.000 0.237 468 R C 2.084 178.335 176.300 -0.081 0.000 1.137 468 R CA 1.696 57.777 56.100 -0.031 0.000 0.951 468 R CB -0.189 30.139 30.300 0.047 0.000 0.851 468 R HN 0.415 nan 8.270 nan 0.000 0.434 469 E N 0.756 120.901 120.200 -0.092 0.000 2.110 469 E HA -0.182 4.167 4.350 -0.000 0.000 0.193 469 E C 2.151 178.695 176.600 -0.094 0.000 0.988 469 E CA 1.047 57.400 56.400 -0.078 0.000 0.804 469 E CB -0.211 29.448 29.700 -0.068 0.000 0.745 469 E HN 0.435 nan 8.360 nan 0.000 0.458 470 L N 1.267 122.425 121.223 -0.108 0.000 2.046 470 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 470 L C 2.715 179.447 176.870 -0.231 0.000 1.077 470 L CA 1.599 56.406 54.840 -0.055 0.000 0.747 470 L CB -0.668 41.431 42.059 0.067 0.000 0.896 470 L HN 0.150 nan 8.230 nan 0.000 0.432 471 S N -1.571 113.815 115.700 -0.525 0.000 2.402 471 S HA -0.177 4.293 4.470 -0.000 0.000 0.229 471 S C 1.942 176.275 174.600 -0.445 0.000 1.021 471 S CA 1.619 59.211 58.200 -1.013 0.000 0.974 471 S CB -0.654 62.137 63.200 -0.683 0.000 0.800 471 S HN 0.344 nan 8.310 nan 0.000 0.484 472 T N 2.372 116.794 114.554 -0.221 0.000 2.788 472 T HA 0.147 4.497 4.350 -0.000 0.000 0.268 472 T C 1.664 176.315 174.700 -0.082 0.000 1.044 472 T CA 1.520 63.552 62.100 -0.113 0.000 1.139 472 T CB -0.386 68.445 68.868 -0.063 0.000 0.867 472 T HN 0.441 nan 8.240 nan 0.000 0.454 473 I N 0.121 120.648 120.570 -0.072 0.000 2.333 473 I HA 0.017 4.186 4.170 -0.000 0.000 0.246 473 I C 1.860 177.981 176.117 0.008 0.000 1.106 473 I CA 1.099 62.388 61.300 -0.018 0.000 1.411 473 I CB -0.071 37.934 38.000 0.008 0.000 1.082 473 I HN 0.172 nan 8.210 nan 0.000 0.420 474 L N -0.089 121.139 121.223 0.009 0.000 2.554 474 L HA 0.284 4.624 4.340 -0.000 0.000 0.225 474 L C 1.402 178.347 176.870 0.124 0.000 1.104 474 L CA 0.472 55.389 54.840 0.129 0.000 0.866 474 L CB -0.004 42.263 42.059 0.346 0.000 1.047 474 L HN 0.441 nan 8.230 nan 0.000 0.468 475 G N 1.230 110.014 108.800 -0.026 0.000 2.147 475 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.244 475 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.244 475 G C 0.094 175.041 174.900 0.078 0.000 1.005 475 G CA 0.306 45.406 45.100 0.001 0.000 0.713 475 G HN 0.337 nan 8.290 nan 0.000 0.515 476 F N 0.676 120.694 119.950 0.112 0.000 2.403 476 F HA 0.875 5.402 4.527 -0.001 0.000 0.326 476 F C 0.555 176.441 175.800 0.143 0.000 1.081 476 F CA -0.826 57.245 58.000 0.119 0.000 1.041 476 F CB 0.845 39.909 39.000 0.107 0.000 1.234 476 F HN 0.301 nan 8.300 nan 0.000 0.503 477 T N -0.110 114.648 114.554 0.341 0.000 2.936 477 T HA 0.749 5.099 4.350 -0.000 0.000 0.282 477 T C -1.184 173.750 174.700 0.391 0.000 1.003 477 T CA -0.553 61.671 62.100 0.207 0.000 1.005 477 T CB 1.595 70.485 68.868 0.036 0.000 1.097 477 T HN 0.994 nan 8.240 nan 0.000 0.532 478 Y N -2.164 118.227 120.300 0.152 0.000 2.624 478 Y HA 0.729 5.279 4.550 -0.000 0.000 0.334 478 Y C -1.106 174.831 175.900 0.061 0.000 1.155 478 Y CA -1.289 56.883 58.100 0.120 0.000 1.046 478 Y CB 1.421 40.000 38.460 0.198 0.000 1.316 478 Y HN 0.875 nan 8.280 nan 0.000 0.457 479 E N 2.755 123.065 120.200 0.183 0.000 2.216 479 E HA 0.500 4.850 4.350 -0.000 0.000 0.260 479 E C -1.489 175.192 176.600 0.135 0.000 0.880 479 E CA -0.753 55.717 56.400 0.117 0.000 0.765 479 E CB 1.263 30.999 29.700 0.060 0.000 1.174 479 E HN 0.753 nan 8.360 nan 0.000 0.417 480 I N 4.486 125.144 120.570 0.146 0.000 2.496 480 I HA 0.244 4.414 4.170 -0.000 0.000 0.285 480 I C 0.333 176.424 176.117 -0.044 0.000 1.080 480 I CA 0.053 61.337 61.300 -0.026 0.000 1.404 480 I CB 0.632 38.507 38.000 -0.210 0.000 1.403 480 I HN 0.356 nan 8.210 nan 0.000 0.539 481 R N 6.424 126.860 120.500 -0.106 0.000 2.575 481 R HA 0.540 4.879 4.340 -0.000 0.000 0.293 481 R C -1.231 175.002 176.300 -0.112 0.000 0.983 481 R CA -0.960 55.113 56.100 -0.045 0.000 0.887 481 R CB 2.064 32.355 30.300 -0.014 0.000 1.184 481 R HN 0.515 nan 8.270 nan 0.000 0.445 482 L N 2.834 124.026 121.223 -0.051 0.000 2.410 482 L HA 0.164 4.503 4.340 -0.000 0.000 0.273 482 L C 0.696 177.532 176.870 -0.056 0.000 1.152 482 L CA -0.418 54.376 54.840 -0.077 0.000 0.855 482 L CB 1.097 43.167 42.059 0.018 0.000 1.129 482 L HN 0.356 nan 8.230 nan 0.000 0.463 483 V N 4.749 124.603 119.914 -0.100 0.000 2.617 483 V HA -0.071 4.048 4.120 -0.000 0.000 0.304 483 V C 1.471 177.544 176.094 -0.035 0.000 1.040 483 V CA 0.184 62.438 62.300 -0.077 0.000 1.149 483 V CB 0.756 32.509 31.823 -0.117 0.000 0.914 483 V HN 0.823 nan 8.190 nan 0.000 0.487 484 E N 4.000 124.193 120.200 -0.012 0.000 2.110 484 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 484 E C 1.440 178.049 176.600 0.014 0.000 0.988 484 E CA 1.625 58.031 56.400 0.010 0.000 0.804 484 E CB -0.053 29.657 29.700 0.016 0.000 0.745 484 E HN 1.063 nan 8.360 nan 0.000 0.458 485 D N -0.877 119.529 120.400 0.010 0.000 2.339 485 D HA 0.031 4.671 4.640 -0.000 0.000 0.217 485 D C 1.159 177.472 176.300 0.023 0.000 1.050 485 D CA 0.740 54.753 54.000 0.023 0.000 0.856 485 D CB -0.092 40.727 40.800 0.032 0.000 0.922 485 D HN 0.129 nan 8.370 nan 0.000 0.518 486 G N 0.390 109.191 108.800 0.001 0.000 2.198 486 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.260 486 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.260 486 G C -0.036 174.876 174.900 0.019 0.000 1.025 486 G CA 0.506 45.605 45.100 -0.002 0.000 0.769 486 G HN 0.511 nan 8.290 nan 0.000 0.507 487 K N -1.798 118.606 120.400 0.008 0.000 2.340 487 K HA 0.609 4.928 4.320 -0.000 0.000 0.244 487 K C 0.455 177.073 176.600 0.030 0.000 0.973 487 K CA -1.134 55.208 56.287 0.091 0.000 0.828 487 K CB 1.302 33.871 32.500 0.115 0.000 1.226 487 K HN -0.035 nan 8.250 nan 0.000 0.437 488 Y N 0.465 120.797 120.300 0.053 0.000 2.176 488 Y HA 0.126 4.676 4.550 -0.000 0.000 0.291 488 Y C 1.109 177.071 175.900 0.103 0.000 1.122 488 Y CA 0.987 59.120 58.100 0.055 0.000 1.128 488 Y CB 0.537 39.028 38.460 0.052 0.000 1.005 488 Y HN 0.795 nan 8.280 nan 0.000 0.509 489 G N -0.684 108.311 108.800 0.325 0.000 2.151 489 G HA2 0.496 4.456 3.960 -0.000 0.000 0.183 489 G HA3 0.496 4.456 3.960 -0.000 0.000 0.183 489 G C -1.601 173.578 174.900 0.466 0.000 1.472 489 G CA -0.439 44.886 45.100 0.375 0.000 1.060 489 G HN 0.426 nan 8.290 nan 0.000 0.641 490 A N 2.052 125.070 122.820 0.332 0.000 2.566 490 A HA 0.932 5.252 4.320 -0.000 0.000 0.292 490 A C -0.482 176.851 177.584 -0.417 0.000 1.112 490 A CA -0.654 51.394 52.037 0.019 0.000 0.707 490 A CB 2.075 21.084 19.000 0.015 0.000 1.302 490 A HN 0.916 nan 8.150 nan 0.000 0.409 491 Q N 0.558 119.831 119.800 -0.878 0.000 2.282 491 Q HA 0.408 4.747 4.340 -0.000 0.000 0.260 491 Q C -1.121 174.608 176.000 -0.453 0.000 0.964 491 Q CA -0.582 54.600 55.803 -1.035 0.000 0.880 491 Q CB 1.374 29.255 28.738 -1.429 0.000 1.286 491 Q HN 0.781 nan 8.270 nan 0.000 0.445 492 D N 1.552 121.770 120.400 -0.304 0.000 2.372 492 D HA -0.067 4.572 4.640 -0.000 0.000 0.243 492 D C 0.747 176.965 176.300 -0.138 0.000 1.121 492 D CA -0.015 53.892 54.000 -0.156 0.000 0.898 492 D CB 0.978 41.724 40.800 -0.091 0.000 1.202 492 D HN 0.612 nan 8.370 nan 0.000 0.428 493 D N 2.457 122.808 120.400 -0.081 0.000 2.117 493 D HA -0.158 4.482 4.640 -0.000 0.000 0.198 493 D C 1.677 177.953 176.300 -0.039 0.000 0.982 493 D CA 1.085 55.052 54.000 -0.055 0.000 0.828 493 D CB -0.488 40.300 40.800 -0.021 0.000 0.967 493 D HN 0.297 nan 8.370 nan 0.000 0.464 494 V N 1.977 121.873 119.914 -0.030 0.000 2.256 494 V HA -0.171 3.949 4.120 -0.000 0.000 0.240 494 V C 2.171 178.254 176.094 -0.018 0.000 1.036 494 V CA 1.966 64.256 62.300 -0.017 0.000 1.008 494 V CB -1.107 30.711 31.823 -0.008 0.000 0.648 494 V HN 0.298 nan 8.190 nan 0.000 0.453 495 N N 1.111 119.798 118.700 -0.022 0.000 2.446 495 N HA 0.120 4.859 4.740 -0.000 0.000 0.179 495 N C 1.479 176.977 175.510 -0.019 0.000 1.054 495 N CA 1.053 54.095 53.050 -0.013 0.000 0.905 495 N CB -0.109 38.375 38.487 -0.005 0.000 0.973 495 N HN 0.634 nan 8.380 nan 0.000 0.448 496 G N -0.771 107.996 108.800 -0.056 0.000 2.153 496 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.252 496 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.252 496 G C -0.444 174.403 174.900 -0.089 0.000 0.994 496 G CA 0.120 45.171 45.100 -0.083 0.000 0.698 496 G HN 0.405 nan 8.290 nan 0.000 0.521 497 Q N -0.952 118.807 119.800 -0.068 0.000 2.293 497 Q HA 0.449 4.788 4.340 -0.000 0.000 0.251 497 Q C 0.148 176.111 176.000 -0.062 0.000 0.930 497 Q CA -0.159 55.647 55.803 0.006 0.000 0.893 497 Q CB 0.796 29.552 28.738 0.030 0.000 1.215 497 Q HN 0.446 nan 8.270 nan 0.000 0.425 498 W N 2.198 123.513 121.300 0.024 0.000 2.359 498 W HA 0.213 4.873 4.660 -0.001 0.000 0.344 498 W C 0.772 177.306 176.519 0.024 0.000 1.170 498 W CA -0.138 57.223 57.345 0.027 0.000 1.296 498 W CB 0.685 30.158 29.460 0.021 0.000 1.197 498 W HN 0.646 nan 8.180 nan 0.000 0.618 499 N N 0.288 119.165 118.700 0.295 0.000 3.091 499 N HA 0.772 5.512 4.740 -0.000 0.000 0.329 499 N C 0.346 175.964 175.510 0.180 0.000 1.430 499 N CA -0.041 53.118 53.050 0.182 0.000 0.755 499 N CB 0.211 38.767 38.487 0.116 0.000 1.626 499 N HN 0.750 nan 8.380 nan 0.000 0.614 500 G N -0.485 108.378 108.800 0.105 0.000 2.601 500 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.252 500 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.252 500 G C 0.640 175.549 174.900 0.014 0.000 1.294 500 G CA 0.491 45.629 45.100 0.062 0.000 0.912 500 G HN 0.664 nan 8.290 nan 0.000 0.574 501 M N -0.505 119.072 119.600 -0.039 0.000 2.159 501 M HA -0.087 4.393 4.480 -0.000 0.000 0.263 501 M C 2.791 179.041 176.300 -0.083 0.000 1.063 501 M CA 1.919 57.166 55.300 -0.088 0.000 1.110 501 M CB -0.506 32.008 32.600 -0.144 0.000 1.374 501 M HN 0.386 nan 8.290 nan 0.000 0.411 502 V N 0.255 120.146 119.914 -0.039 0.000 2.287 502 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 502 V C 2.425 178.440 176.094 -0.131 0.000 1.053 502 V CA 2.116 64.338 62.300 -0.129 0.000 1.027 502 V CB -0.753 31.001 31.823 -0.115 0.000 0.646 502 V HN 0.428 nan 8.190 nan 0.000 0.447 503 R N 0.449 120.954 120.500 0.008 0.000 2.096 503 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 503 R C 2.138 178.428 176.300 -0.017 0.000 1.127 503 R CA 1.531 57.653 56.100 0.037 0.000 0.968 503 R CB -0.533 29.842 30.300 0.125 0.000 0.861 503 R HN 0.507 nan 8.270 nan 0.000 0.440 504 E N 0.463 120.640 120.200 -0.038 0.000 2.077 504 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 504 E C 2.064 178.609 176.600 -0.093 0.000 0.989 504 E CA 1.404 57.771 56.400 -0.055 0.000 0.800 504 E CB -0.301 29.357 29.700 -0.069 0.000 0.746 504 E HN 0.400 nan 8.360 nan 0.000 0.452 505 L N 0.457 121.590 121.223 -0.150 0.000 2.017 505 L HA -0.145 4.194 4.340 -0.000 0.000 0.208 505 L C 2.622 179.370 176.870 -0.204 0.000 1.073 505 L CA 0.826 55.533 54.840 -0.222 0.000 0.745 505 L CB -0.461 41.431 42.059 -0.279 0.000 0.894 505 L HN 0.081 nan 8.230 nan 0.000 0.432 506 I N 0.178 120.652 120.570 -0.160 0.000 2.151 506 I HA -0.331 3.839 4.170 -0.000 0.000 0.243 506 I C 1.517 177.675 176.117 0.069 0.000 1.080 506 I CA 1.416 62.665 61.300 -0.086 0.000 1.339 506 I CB -0.354 37.575 38.000 -0.120 0.000 1.039 506 I HN 0.295 nan 8.210 nan 0.000 0.409 507 D N -0.673 119.757 120.400 0.050 0.000 2.349 507 D HA -0.020 4.619 4.640 -0.000 0.000 0.224 507 D C 0.395 176.799 176.300 0.173 0.000 1.029 507 D CA 0.371 54.427 54.000 0.092 0.000 0.879 507 D CB -0.218 40.609 40.800 0.045 0.000 0.906 507 D HN 0.370 nan 8.370 nan 0.000 0.528 508 H N -0.816 118.217 119.070 -0.060 0.000 2.862 508 H HA -0.169 4.387 4.556 -0.000 0.000 0.290 508 H C 0.865 176.162 175.328 -0.051 0.000 1.211 508 H CA 0.696 56.709 56.048 -0.058 0.000 1.140 508 H CB -0.990 28.745 29.762 -0.045 0.000 1.341 508 H HN 0.292 nan 8.280 nan 0.000 0.392 509 K N -0.043 120.368 120.400 0.019 0.000 2.400 509 K HA 0.370 4.689 4.320 -0.000 0.000 0.194 509 K C 0.923 177.497 176.600 -0.044 0.000 1.033 509 K CA 0.798 57.082 56.287 -0.005 0.000 1.021 509 K CB 0.829 33.325 32.500 -0.006 0.000 0.808 509 K HN 0.290 nan 8.250 nan 0.000 0.505 510 A N 0.429 123.196 122.820 -0.088 0.000 2.515 510 A HA 0.299 4.618 4.320 -0.000 0.000 0.296 510 A C -0.622 176.854 177.584 -0.180 0.000 1.094 510 A CA -0.778 51.185 52.037 -0.123 0.000 0.718 510 A CB 1.310 20.230 19.000 -0.133 0.000 1.307 510 A HN -0.055 nan 8.150 nan 0.000 0.408 511 D N -0.078 120.199 120.400 -0.206 0.000 2.262 511 D HA 0.180 4.819 4.640 -0.000 0.000 0.212 511 D C 0.131 176.246 176.300 -0.308 0.000 0.964 511 D CA 1.225 55.062 54.000 -0.270 0.000 0.875 511 D CB 0.302 40.900 40.800 -0.337 0.000 0.996 511 D HN 0.439 nan 8.370 nan 0.000 0.497 512 L N -0.020 121.026 121.223 -0.295 0.000 2.393 512 L HA 0.629 4.969 4.340 -0.000 0.000 0.260 512 L C -0.911 175.828 176.870 -0.219 0.000 1.002 512 L CA -1.123 53.554 54.840 -0.271 0.000 0.818 512 L CB 2.440 44.310 42.059 -0.316 0.000 1.369 512 L HN -0.246 nan 8.230 nan 0.000 0.412 513 A N 1.800 124.507 122.820 -0.189 0.000 2.304 513 A HA 0.770 5.090 4.320 -0.000 0.000 0.314 513 A C -0.897 176.626 177.584 -0.102 0.000 1.187 513 A CA -0.478 51.465 52.037 -0.157 0.000 0.810 513 A CB 1.323 20.232 19.000 -0.152 0.000 1.183 513 A HN 0.369 nan 8.150 nan 0.000 0.487 514 V N 2.042 121.881 119.914 -0.126 0.000 2.349 514 V HA 0.782 4.901 4.120 -0.000 0.000 0.284 514 V C 0.289 176.324 176.094 -0.098 0.000 1.014 514 V CA 0.456 62.697 62.300 -0.097 0.000 0.826 514 V CB 0.398 32.114 31.823 -0.178 0.000 1.009 514 V HN 1.499 nan 8.190 nan 0.000 0.431 515 A N 6.443 129.262 122.820 -0.002 0.000 2.511 515 A HA 0.856 5.176 4.320 -0.000 0.000 0.293 515 A C -3.058 174.475 177.584 -0.086 0.000 1.098 515 A CA -0.967 51.029 52.037 -0.069 0.000 0.643 515 A CB 1.533 20.442 19.000 -0.152 0.000 1.302 515 A HN 0.434 nan 8.150 nan 0.000 0.446 516 P HA 0.307 nan 4.420 nan 0.000 0.230 516 P C -0.842 175.991 177.300 -0.779 0.000 1.791 516 P CA 0.152 62.478 63.100 -1.291 0.000 1.020 516 P CB -0.367 30.253 31.700 -1.799 0.000 1.977 517 L N 1.849 122.936 121.223 -0.227 0.000 2.255 517 L HA 0.550 4.890 4.340 -0.000 0.000 0.289 517 L C 0.123 177.089 176.870 0.161 0.000 1.046 517 L CA -0.815 54.110 54.840 0.143 0.000 0.816 517 L CB 0.589 42.825 42.059 0.294 0.000 1.197 517 L HN 0.148 nan 8.230 nan 0.000 0.427 518 A N 6.030 128.933 122.820 0.138 0.000 2.477 518 A HA 0.370 4.690 4.320 -0.000 0.000 0.246 518 A C 0.127 177.560 177.584 -0.252 0.000 1.078 518 A CA -0.226 51.834 52.037 0.040 0.000 0.770 518 A CB -0.272 18.735 19.000 0.011 0.000 1.011 518 A HN 0.737 nan 8.150 nan 0.000 0.494 519 I N 3.178 123.437 120.570 -0.519 0.000 2.363 519 I HA 0.221 4.391 4.170 -0.000 0.000 0.292 519 I C 0.840 176.703 176.117 -0.424 0.000 1.075 519 I CA 0.351 61.081 61.300 -0.950 0.000 1.333 519 I CB 0.393 37.899 38.000 -0.823 0.000 1.415 519 I HN 0.790 nan 8.210 nan 0.000 0.502 520 T N 1.698 116.099 114.554 -0.255 0.000 2.916 520 T HA 0.260 4.610 4.350 -0.000 0.000 0.292 520 T C 0.703 175.456 174.700 0.088 0.000 1.064 520 T CA -0.639 61.449 62.100 -0.021 0.000 1.011 520 T CB 1.390 70.300 68.868 0.070 0.000 1.152 520 T HN 0.471 nan 8.240 nan 0.000 0.510 521 Y N 2.170 122.481 120.300 0.017 0.000 2.114 521 Y HA -0.164 4.385 4.550 -0.001 0.000 0.282 521 Y C 2.364 178.326 175.900 0.104 0.000 1.165 521 Y CA 2.719 60.847 58.100 0.046 0.000 1.148 521 Y CB -0.664 37.814 38.460 0.030 0.000 0.972 521 Y HN 0.520 nan 8.280 nan 0.000 0.504 522 V N -1.135 118.980 119.914 0.336 0.000 2.427 522 V HA -0.182 3.938 4.120 -0.000 0.000 0.248 522 V C 2.197 178.480 176.094 0.315 0.000 1.051 522 V CA 1.954 64.459 62.300 0.341 0.000 1.048 522 V CB -0.816 31.251 31.823 0.408 0.000 0.666 522 V HN 0.307 nan 8.190 nan 0.000 0.456 523 R N 0.346 121.012 120.500 0.278 0.000 2.090 523 R HA -0.085 4.255 4.340 -0.000 0.000 0.228 523 R C 2.389 178.736 176.300 0.078 0.000 1.110 523 R CA 1.546 57.729 56.100 0.139 0.000 0.973 523 R CB -0.354 30.156 30.300 0.350 0.000 0.869 523 R HN 0.556 nan 8.270 nan 0.000 0.440 524 E N 0.988 121.278 120.200 0.150 0.000 2.265 524 E HA -0.140 4.210 4.350 -0.000 0.000 0.196 524 E C 1.327 177.883 176.600 -0.073 0.000 0.996 524 E CA 1.159 57.615 56.400 0.093 0.000 0.832 524 E CB 0.155 29.886 29.700 0.052 0.000 0.756 524 E HN 0.006 nan 8.360 nan 0.000 0.491 525 K N -0.426 119.896 120.400 -0.130 0.000 2.211 525 K HA -0.051 4.269 4.320 -0.000 0.000 0.203 525 K C 1.912 178.442 176.600 -0.118 0.000 1.050 525 K CA 1.363 57.569 56.287 -0.134 0.000 0.945 525 K CB -0.016 32.423 32.500 -0.102 0.000 0.732 525 K HN 0.339 nan 8.250 nan 0.000 0.451 526 V N -2.137 117.656 119.914 -0.201 0.000 3.572 526 V HA 0.289 4.409 4.120 -0.000 0.000 0.260 526 V C 0.959 176.854 176.094 -0.332 0.000 1.324 526 V CA -0.330 61.788 62.300 -0.303 0.000 1.068 526 V CB -0.276 31.205 31.823 -0.570 0.000 0.837 526 V HN 0.130 nan 8.190 nan 0.000 0.450 527 I N -2.669 117.695 120.570 -0.343 0.000 3.239 527 I HA 0.759 4.928 4.170 -0.000 0.000 0.314 527 I C -1.253 174.678 176.117 -0.310 0.000 1.126 527 I CA -0.848 60.234 61.300 -0.364 0.000 0.973 527 I CB 1.936 39.630 38.000 -0.511 0.000 1.252 527 I HN -0.192 nan 8.210 nan 0.000 0.463 528 D N 1.054 121.259 120.400 -0.326 0.000 2.268 528 D HA 0.576 5.216 4.640 -0.000 0.000 0.249 528 D C -1.414 174.674 176.300 -0.352 0.000 1.008 528 D CA 0.190 54.062 54.000 -0.214 0.000 0.939 528 D CB 2.004 42.732 40.800 -0.120 0.000 1.170 528 D HN 0.317 nan 8.370 nan 0.000 0.468 529 F N 0.206 120.130 119.950 -0.043 0.000 2.565 529 F HA 0.201 4.728 4.527 -0.000 0.000 0.313 529 F C 0.894 176.696 175.800 0.004 0.000 1.091 529 F CA -0.863 57.127 58.000 -0.018 0.000 0.915 529 F CB 1.607 40.596 39.000 -0.019 0.000 1.208 529 F HN 0.138 nan 8.300 nan 0.000 0.453 530 S N 2.335 118.175 115.700 0.234 0.000 2.580 530 S HA 0.240 4.710 4.470 -0.000 0.000 0.266 530 S C 0.050 174.750 174.600 0.165 0.000 1.354 530 S CA -0.817 57.490 58.200 0.179 0.000 1.008 530 S CB 0.437 63.754 63.200 0.195 0.000 0.898 530 S HN 0.584 nan 8.310 nan 0.000 0.555 531 K N 1.253 121.721 120.400 0.114 0.000 2.397 531 K HA 0.176 4.496 4.320 -0.000 0.000 0.265 531 K C -2.438 174.206 176.600 0.073 0.000 0.982 531 K CA -1.083 55.247 56.287 0.070 0.000 0.931 531 K CB -0.443 32.091 32.500 0.057 0.000 0.943 531 K HN 0.471 nan 8.250 nan 0.000 0.501 532 P HA -0.015 nan 4.420 nan 0.000 0.271 532 P C -0.177 177.133 177.300 0.016 0.000 1.216 532 P CA 0.037 63.078 63.100 -0.097 0.000 0.776 532 P CB 0.196 31.799 31.700 -0.162 0.000 0.881 533 F N 0.672 120.694 119.950 0.119 0.000 2.749 533 F HA 0.502 5.029 4.527 -0.001 0.000 0.300 533 F C 0.464 176.357 175.800 0.154 0.000 1.103 533 F CA -0.129 57.965 58.000 0.157 0.000 1.342 533 F CB 0.074 39.207 39.000 0.221 0.000 1.098 533 F HN 0.103 nan 8.300 nan 0.000 0.586 534 M N 0.420 119.932 119.600 -0.147 0.000 2.465 534 M HA 0.472 4.951 4.480 -0.000 0.000 0.284 534 M C -1.652 174.457 176.300 -0.319 0.000 1.212 534 M CA -0.254 54.969 55.300 -0.129 0.000 0.910 534 M CB 2.418 34.999 32.600 -0.031 0.000 1.725 534 M HN -0.072 nan 8.290 nan 0.000 0.477 535 T N 4.726 119.119 114.554 -0.269 0.000 2.863 535 T HA 0.863 5.212 4.350 -0.000 0.000 0.285 535 T C -0.889 173.622 174.700 -0.315 0.000 1.009 535 T CA -0.654 61.268 62.100 -0.296 0.000 0.989 535 T CB 1.484 70.238 68.868 -0.190 0.000 1.004 535 T HN 0.660 nan 8.240 nan 0.000 0.455 536 L N -0.372 120.642 121.223 -0.348 0.000 2.816 536 L HA 1.068 5.407 4.340 -0.000 0.000 0.262 536 L C -0.496 176.212 176.870 -0.271 0.000 1.106 536 L CA -1.112 53.542 54.840 -0.310 0.000 0.973 536 L CB 1.243 43.053 42.059 -0.416 0.000 1.570 536 L HN 0.846 nan 8.230 nan 0.000 0.379 537 G N -0.435 108.223 108.800 -0.236 0.000 2.623 537 G HA2 0.596 4.555 3.960 -0.000 0.000 0.290 537 G HA3 0.596 4.555 3.960 -0.000 0.000 0.290 537 G C -1.534 173.224 174.900 -0.236 0.000 1.437 537 G CA -0.957 43.991 45.100 -0.253 0.000 0.798 537 G HN 0.683 nan 8.290 nan 0.000 0.488 538 I N 1.148 121.531 120.570 -0.311 0.000 2.648 538 I HA 0.388 4.557 4.170 -0.000 0.000 0.284 538 I C 0.883 176.879 176.117 -0.202 0.000 1.153 538 I CA 0.647 61.784 61.300 -0.272 0.000 1.426 538 I CB 1.336 39.094 38.000 -0.404 0.000 1.381 538 I HN 0.458 nan 8.210 nan 0.000 0.571 539 S N 5.592 121.215 115.700 -0.127 0.000 2.880 539 S HA 0.678 5.148 4.470 -0.000 0.000 0.308 539 S C -1.010 173.554 174.600 -0.060 0.000 1.195 539 S CA -0.665 57.486 58.200 -0.081 0.000 0.866 539 S CB 1.081 64.250 63.200 -0.052 0.000 1.254 539 S HN 0.385 nan 8.310 nan 0.000 0.571 540 I N 2.201 122.754 120.570 -0.027 0.000 2.406 540 I HA 0.476 4.646 4.170 -0.000 0.000 0.290 540 I C -1.112 175.040 176.117 0.058 0.000 0.999 540 I CA -0.686 60.604 61.300 -0.017 0.000 1.124 540 I CB 1.800 39.774 38.000 -0.042 0.000 1.289 540 I HN 0.418 nan 8.210 nan 0.000 0.441 541 L N 8.099 129.390 121.223 0.114 0.000 2.264 541 L HA 0.529 4.869 4.340 -0.000 0.000 0.289 541 L C -1.262 175.791 176.870 0.305 0.000 1.044 541 L CA 0.229 55.195 54.840 0.211 0.000 0.807 541 L CB 0.547 42.780 42.059 0.290 0.000 1.192 541 L HN 0.502 nan 8.230 nan 0.000 0.425 542 Y N 3.868 124.221 120.300 0.087 0.000 2.900 542 Y HA 0.566 5.115 4.550 -0.001 0.000 0.318 542 Y C -0.664 175.274 175.900 0.065 0.000 1.457 542 Y CA -1.426 56.718 58.100 0.074 0.000 1.082 542 Y CB 1.302 39.783 38.460 0.035 0.000 1.419 542 Y HN 0.562 nan 8.280 nan 0.000 0.459 543 R N 2.037 122.195 120.500 -0.569 0.000 2.560 543 R HA 0.393 4.733 4.340 -0.000 0.000 0.270 543 R C -0.487 175.671 176.300 -0.237 0.000 1.074 543 R CA -0.826 55.036 56.100 -0.397 0.000 1.140 543 R CB 0.841 30.834 30.300 -0.513 0.000 1.073 543 R HN 0.501 nan 8.270 nan 0.000 0.527 668 I N 1.437 122.062 120.570 0.092 0.000 2.371 668 I HA 0.170 4.340 4.170 -0.000 0.000 0.290 668 I C 0.735 176.879 176.117 0.046 0.000 1.028 668 I CA 0.251 61.581 61.300 0.049 0.000 1.345 668 I CB 1.348 39.369 38.000 0.035 0.000 1.407 668 I HN -0.112 nan 8.210 nan 0.000 0.501 669 D N 3.092 123.497 120.400 0.007 0.000 2.520 669 D HA 0.107 4.747 4.640 -0.000 0.000 0.223 669 D C -0.122 176.176 176.300 -0.004 0.000 1.186 669 D CA 0.272 54.279 54.000 0.012 0.000 0.821 669 D CB 0.723 41.529 40.800 0.010 0.000 1.072 669 D HN 0.596 nan 8.370 nan 0.000 0.518 670 S N -1.899 113.784 115.700 -0.028 0.000 2.615 670 S HA 0.595 5.064 4.470 -0.000 0.000 0.268 670 S C 0.978 175.541 174.600 -0.061 0.000 1.146 670 S CA -0.234 57.950 58.200 -0.026 0.000 0.818 670 S CB 0.842 64.034 63.200 -0.012 0.000 1.111 670 S HN -0.086 nan 8.310 nan 0.000 0.465 671 A N 0.792 123.603 122.820 -0.017 0.000 1.940 671 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 671 A C 1.698 179.236 177.584 -0.076 0.000 1.176 671 A CA 2.489 54.511 52.037 -0.024 0.000 0.631 671 A CB -1.443 17.690 19.000 0.222 0.000 0.814 671 A HN 0.935 nan 8.150 nan 0.000 0.446 672 D N -0.128 120.247 120.400 -0.041 0.000 2.117 672 D HA -0.147 4.493 4.640 -0.000 0.000 0.197 672 D C 1.281 177.526 176.300 -0.092 0.000 0.987 672 D CA 1.457 55.417 54.000 -0.066 0.000 0.829 672 D CB -0.207 40.560 40.800 -0.056 0.000 0.961 672 D HN 0.379 nan 8.370 nan 0.000 0.460 673 D N -0.314 120.030 120.400 -0.093 0.000 2.123 673 D HA -0.145 4.495 4.640 -0.000 0.000 0.196 673 D C 2.232 178.434 176.300 -0.163 0.000 0.992 673 D CA 0.625 54.564 54.000 -0.101 0.000 0.833 673 D CB -0.265 40.486 40.800 -0.081 0.000 0.954 673 D HN 0.331 nan 8.370 nan 0.000 0.455 674 L N 0.448 121.510 121.223 -0.267 0.000 2.072 674 L HA -0.071 4.268 4.340 -0.000 0.000 0.205 674 L C 2.532 179.167 176.870 -0.392 0.000 1.079 674 L CA 0.993 55.571 54.840 -0.436 0.000 0.752 674 L CB -0.414 41.169 42.059 -0.793 0.000 0.906 674 L HN -0.035 nan 8.230 nan 0.000 0.436 675 A N 0.121 122.753 122.820 -0.313 0.000 1.972 675 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 675 A C 2.161 179.711 177.584 -0.056 0.000 1.169 675 A CA 1.481 53.430 52.037 -0.147 0.000 0.635 675 A CB -0.326 18.638 19.000 -0.060 0.000 0.810 675 A HN 0.341 nan 8.150 nan 0.000 0.446 676 K N -0.647 119.712 120.400 -0.069 0.000 2.487 676 K HA 0.015 4.335 4.320 -0.000 0.000 0.192 676 K C 0.255 176.844 176.600 -0.018 0.000 1.027 676 K CA 0.590 56.858 56.287 -0.031 0.000 1.054 676 K CB 0.031 32.511 32.500 -0.034 0.000 0.824 676 K HN 0.848 nan 8.250 nan 0.000 0.510 677 Q N -1.616 118.165 119.800 -0.032 0.000 2.683 677 Q HA 0.276 4.616 4.340 -0.000 0.000 0.302 677 Q C 0.250 176.246 176.000 -0.005 0.000 1.042 677 Q CA -0.848 54.949 55.803 -0.010 0.000 0.773 677 Q CB 1.145 29.871 28.738 -0.020 0.000 1.508 677 Q HN -0.036 nan 8.270 nan 0.000 0.459 678 T N -4.471 110.106 114.554 0.039 0.000 3.080 678 T HA 0.210 4.560 4.350 -0.000 0.000 0.280 678 T C 1.058 175.830 174.700 0.120 0.000 0.926 678 T CA 0.106 62.269 62.100 0.104 0.000 0.883 678 T CB 0.043 69.047 68.868 0.226 0.000 1.194 678 T HN 0.600 nan 8.240 nan 0.000 0.541 679 K N 1.595 122.040 120.400 0.076 0.000 2.026 679 K HA 0.071 4.391 4.320 -0.000 0.000 0.208 679 K C 0.300 176.957 176.600 0.096 0.000 1.048 679 K CA 0.877 57.214 56.287 0.082 0.000 0.929 679 K CB -0.267 32.271 32.500 0.063 0.000 0.713 679 K HN 0.460 nan 8.250 nan 0.000 0.439 680 I N 2.822 123.433 120.570 0.067 0.000 2.337 680 I HA 0.056 4.226 4.170 -0.000 0.000 0.291 680 I C 0.005 176.164 176.117 0.070 0.000 1.046 680 I CA -0.295 61.049 61.300 0.073 0.000 1.324 680 I CB 1.303 39.298 38.000 -0.008 0.000 1.409 680 I HN 0.167 nan 8.210 nan 0.000 0.494 681 E N 6.043 126.333 120.200 0.150 0.000 2.374 681 E HA 0.375 4.725 4.350 -0.000 0.000 0.260 681 E C -1.352 175.238 176.600 -0.016 0.000 1.101 681 E CA -0.265 56.238 56.400 0.173 0.000 0.907 681 E CB 1.150 31.067 29.700 0.360 0.000 1.014 681 E HN 0.513 nan 8.360 nan 0.000 0.427 682 Y N -2.058 118.161 120.300 -0.134 0.000 2.609 682 Y HA 0.730 5.280 4.550 -0.000 0.000 0.336 682 Y C -0.237 175.610 175.900 -0.087 0.000 1.129 682 Y CA -0.897 56.923 58.100 -0.467 0.000 1.040 682 Y CB 1.356 39.551 38.460 -0.443 0.000 1.310 682 Y HN 0.612 nan 8.280 nan 0.000 0.460 683 G N 0.029 108.876 108.800 0.078 0.000 2.494 683 G HA2 0.820 4.780 3.960 -0.000 0.000 0.308 683 G HA3 0.820 4.780 3.960 -0.000 0.000 0.308 683 G C -1.958 173.154 174.900 0.353 0.000 1.263 683 G CA -0.357 44.917 45.100 0.290 0.000 0.840 683 G HN 1.553 nan 8.290 nan 0.000 0.479 684 A N -1.634 121.431 122.820 0.410 0.000 2.581 684 A HA 0.763 5.082 4.320 -0.000 0.000 0.290 684 A C -0.952 176.893 177.584 0.435 0.000 1.119 684 A CA -0.360 51.866 52.037 0.316 0.000 0.670 684 A CB 0.905 19.980 19.000 0.126 0.000 1.280 684 A HN 1.625 nan 8.150 nan 0.000 0.425 685 V N 1.668 121.792 119.914 0.351 0.000 2.585 685 V HA 0.138 4.257 4.120 -0.000 0.000 0.296 685 V C 0.847 177.065 176.094 0.205 0.000 1.035 685 V CA 0.161 62.633 62.300 0.286 0.000 1.084 685 V CB 0.800 32.752 31.823 0.214 0.000 0.953 685 V HN 0.881 nan 8.190 nan 0.000 0.483 686 E N 4.145 124.457 120.200 0.187 0.000 2.415 686 E HA -0.011 4.339 4.350 -0.000 0.000 0.263 686 E C 0.164 176.847 176.600 0.138 0.000 0.995 686 E CA -0.027 56.474 56.400 0.169 0.000 0.915 686 E CB 0.189 29.973 29.700 0.140 0.000 0.951 686 E HN 0.779 nan 8.360 nan 0.000 0.449 687 D N 1.773 122.252 120.400 0.132 0.000 3.076 687 D HA -0.151 4.488 4.640 -0.000 0.000 0.218 687 D C 0.044 176.395 176.300 0.085 0.000 1.156 687 D CA 1.260 55.316 54.000 0.094 0.000 0.921 687 D CB -1.411 39.440 40.800 0.085 0.000 1.113 687 D HN 0.546 nan 8.370 nan 0.000 0.418 688 G N -0.918 107.929 108.800 0.078 0.000 2.557 688 G HA2 0.571 4.530 3.960 -0.000 0.000 0.302 688 G HA3 0.571 4.530 3.960 -0.000 0.000 0.302 688 G C 1.232 176.155 174.900 0.039 0.000 1.311 688 G CA 0.133 45.256 45.100 0.039 0.000 1.030 688 G HN 0.167 nan 8.290 nan 0.000 0.509 689 A N -1.007 121.821 122.820 0.012 0.000 1.972 689 A HA -0.007 4.313 4.320 -0.000 0.000 0.219 689 A C 2.401 180.004 177.584 0.032 0.000 1.169 689 A CA 2.490 54.540 52.037 0.022 0.000 0.635 689 A CB -0.851 18.146 19.000 -0.005 0.000 0.810 689 A HN 0.558 nan 8.150 nan 0.000 0.446 690 T N -0.507 114.065 114.554 0.030 0.000 2.701 690 T HA -0.126 4.224 4.350 -0.000 0.000 0.263 690 T C 1.962 176.822 174.700 0.268 0.000 1.040 690 T CA 1.485 63.642 62.100 0.094 0.000 1.147 690 T CB -0.263 68.634 68.868 0.047 0.000 0.865 690 T HN 0.464 nan 8.240 nan 0.000 0.426 691 M N 0.983 120.701 119.600 0.196 0.000 2.159 691 M HA -0.141 4.339 4.480 -0.000 0.000 0.263 691 M C 2.066 178.367 176.300 0.002 0.000 1.063 691 M CA 1.486 56.904 55.300 0.197 0.000 1.110 691 M CB -0.515 32.192 32.600 0.178 0.000 1.374 691 M HN 0.222 nan 8.290 nan 0.000 0.411 692 T N 0.402 114.948 114.554 -0.013 0.000 2.821 692 T HA -0.154 4.196 4.350 -0.000 0.000 0.267 692 T C 1.285 175.906 174.700 -0.131 0.000 1.046 692 T CA 1.385 63.419 62.100 -0.111 0.000 1.139 692 T CB -0.514 68.335 68.868 -0.032 0.000 0.871 692 T HN 0.500 nan 8.240 nan 0.000 0.454 693 F N 1.338 121.172 119.950 -0.193 0.000 2.095 693 F HA -0.104 4.423 4.527 -0.001 0.000 0.298 693 F C 1.653 177.224 175.800 -0.382 0.000 1.104 693 F CA 1.254 59.069 58.000 -0.308 0.000 1.232 693 F CB -0.526 38.225 39.000 -0.415 0.000 0.987 693 F HN 0.100 nan 8.300 nan 0.000 0.475 694 F N 0.845 120.657 119.950 -0.229 0.000 2.146 694 F HA -0.090 4.436 4.527 -0.001 0.000 0.298 694 F C 2.541 177.988 175.800 -0.588 0.000 1.096 694 F CA 1.788 59.624 58.000 -0.272 0.000 1.275 694 F CB -0.848 38.211 39.000 0.098 0.000 1.008 694 F HN -0.096 nan 8.300 nan 0.000 0.480 695 K N 0.330 120.195 120.400 -0.892 0.000 2.103 695 K HA -0.175 4.145 4.320 -0.000 0.000 0.207 695 K C 1.627 177.829 176.600 -0.663 0.000 1.048 695 K CA 1.285 56.688 56.287 -1.474 0.000 0.930 695 K CB 0.091 31.858 32.500 -1.222 0.000 0.716 695 K HN 0.026 nan 8.250 nan 0.000 0.444 696 K N 0.260 120.377 120.400 -0.472 0.000 2.361 696 K HA 0.073 4.392 4.320 -0.000 0.000 0.194 696 K C 0.621 177.033 176.600 -0.313 0.000 1.032 696 K CA 0.047 56.142 56.287 -0.321 0.000 1.048 696 K CB 0.701 33.041 32.500 -0.267 0.000 0.842 696 K HN 0.003 nan 8.250 nan 0.000 0.526 697 S N 1.521 116.968 115.700 -0.421 0.000 2.562 697 S HA 0.065 4.535 4.470 -0.000 0.000 0.281 697 S C 0.850 175.350 174.600 -0.166 0.000 1.333 697 S CA -0.079 57.886 58.200 -0.391 0.000 1.052 697 S CB 0.553 63.411 63.200 -0.569 0.000 0.884 697 S HN -0.011 nan 8.310 nan 0.000 0.506 698 K N 3.057 123.381 120.400 -0.127 0.000 2.358 698 K HA 0.268 4.588 4.320 -0.000 0.000 0.200 698 K C -0.034 176.534 176.600 -0.054 0.000 1.030 698 K CA -0.078 56.169 56.287 -0.067 0.000 1.097 698 K CB 0.019 32.480 32.500 -0.065 0.000 0.862 698 K HN 0.532 nan 8.250 nan 0.000 0.534 699 I N 1.908 122.440 120.570 -0.063 0.000 2.533 699 I HA -0.040 4.130 4.170 -0.000 0.000 0.284 699 I C 2.079 178.124 176.117 -0.121 0.000 1.109 699 I CA 0.265 61.499 61.300 -0.109 0.000 1.412 699 I CB 0.815 38.712 38.000 -0.172 0.000 1.396 699 I HN 0.074 nan 8.210 nan 0.000 0.543 700 S N 5.054 120.686 115.700 -0.113 0.000 2.380 700 S HA -0.257 4.213 4.470 -0.000 0.000 0.229 700 S C 1.849 176.405 174.600 -0.074 0.000 1.050 700 S CA 2.675 60.833 58.200 -0.071 0.000 1.100 700 S CB -0.054 63.104 63.200 -0.069 0.000 0.984 700 S HN 0.806 nan 8.310 nan 0.000 0.434 701 T N 0.676 115.111 114.554 -0.198 0.000 2.684 701 T HA -0.107 4.243 4.350 -0.000 0.000 0.267 701 T C 1.552 176.273 174.700 0.036 0.000 1.036 701 T CA 1.931 63.926 62.100 -0.176 0.000 1.148 701 T CB -0.566 68.081 68.868 -0.368 0.000 0.863 701 T HN 0.586 nan 8.240 nan 0.000 0.436 702 Y N 1.139 121.530 120.300 0.151 0.000 2.337 702 Y HA 0.088 4.638 4.550 -0.001 0.000 0.293 702 Y C 2.301 178.392 175.900 0.319 0.000 1.123 702 Y CA -0.127 58.149 58.100 0.294 0.000 1.201 702 Y CB -1.057 37.430 38.460 0.046 0.000 1.011 702 Y HN 0.314 nan 8.280 nan 0.000 0.545 703 D N 0.274 120.847 120.400 0.288 0.000 2.144 703 D HA -0.157 4.482 4.640 -0.000 0.000 0.199 703 D C 1.854 178.328 176.300 0.289 0.000 0.984 703 D CA 1.456 55.614 54.000 0.263 0.000 0.834 703 D CB 0.066 40.947 40.800 0.134 0.000 0.955 703 D HN 0.180 nan 8.370 nan 0.000 0.465 704 K N -0.659 119.875 120.400 0.224 0.000 2.097 704 K HA -0.057 4.263 4.320 -0.000 0.000 0.205 704 K C 2.247 179.020 176.600 0.289 0.000 1.050 704 K CA 1.081 57.489 56.287 0.201 0.000 0.938 704 K CB -0.072 32.507 32.500 0.132 0.000 0.718 704 K HN 0.285 nan 8.250 nan 0.000 0.442 705 M N -0.447 119.372 119.600 0.365 0.000 2.159 705 M HA -0.195 4.285 4.480 -0.000 0.000 0.263 705 M C 2.072 178.649 176.300 0.461 0.000 1.063 705 M CA 1.432 57.002 55.300 0.451 0.000 1.110 705 M CB -0.337 32.480 32.600 0.361 0.000 1.374 705 M HN 0.409 nan 8.290 nan 0.000 0.411 706 W N 1.244 122.710 121.300 0.276 0.000 2.381 706 W HA -0.181 4.479 4.660 -0.001 0.000 0.301 706 W C 2.221 178.828 176.519 0.147 0.000 1.205 706 W CA 1.428 58.895 57.345 0.204 0.000 1.285 706 W CB -0.067 29.520 29.460 0.211 0.000 1.133 706 W HN 0.224 nan 8.180 nan 0.000 0.521 707 A N 0.410 123.257 122.820 0.044 0.000 1.940 707 A HA -0.261 4.059 4.320 -0.000 0.000 0.219 707 A C 1.809 179.310 177.584 -0.139 0.000 1.176 707 A CA 1.675 53.643 52.037 -0.115 0.000 0.631 707 A CB -1.520 17.498 19.000 0.029 0.000 0.814 707 A HN 0.470 nan 8.150 nan 0.000 0.446 708 F N 0.137 120.006 119.950 -0.134 0.000 2.075 708 F HA -0.156 4.371 4.527 -0.000 0.000 0.297 708 F C 2.328 177.943 175.800 -0.308 0.000 1.113 708 F CA 2.170 60.056 58.000 -0.190 0.000 1.218 708 F CB -0.240 38.666 39.000 -0.157 0.000 0.984 708 F HN 0.144 nan 8.300 nan 0.000 0.472 709 M N -0.917 118.605 119.600 -0.130 0.000 2.175 709 M HA -0.181 4.299 4.480 -0.000 0.000 0.264 709 M C 2.500 178.515 176.300 -0.476 0.000 1.063 709 M CA 1.644 56.802 55.300 -0.236 0.000 1.119 709 M CB -0.586 32.014 32.600 0.000 0.000 1.377 709 M HN 0.238 nan 8.290 nan 0.000 0.415 710 S N 0.240 115.461 115.700 -0.798 0.000 2.402 710 S HA -0.103 4.367 4.470 -0.000 0.000 0.229 710 S C 1.972 176.287 174.600 -0.474 0.000 1.021 710 S CA 1.645 59.340 58.200 -0.842 0.000 0.974 710 S CB -0.183 62.272 63.200 -1.241 0.000 0.800 710 S HN 0.601 nan 8.310 nan 0.000 0.484 711 S N 0.637 116.070 115.700 -0.444 0.000 2.453 711 S HA 0.118 4.588 4.470 -0.000 0.000 0.231 711 S C 1.342 175.737 174.600 -0.341 0.000 1.005 711 S CA 0.179 58.174 58.200 -0.341 0.000 0.949 711 S CB -0.255 62.754 63.200 -0.318 0.000 0.774 711 S HN 0.540 nan 8.310 nan 0.000 0.510 712 R N 0.203 120.449 120.500 -0.423 0.000 2.652 712 R HA 0.397 4.737 4.340 -0.000 0.000 0.372 712 R C 1.513 177.671 176.300 -0.235 0.000 1.104 712 R CA -0.453 55.432 56.100 -0.359 0.000 1.072 712 R CB 0.152 30.131 30.300 -0.536 0.000 1.367 712 R HN 0.209 nan 8.270 nan 0.000 0.577 713 R N 0.992 121.369 120.500 -0.204 0.000 2.162 713 R HA -0.274 4.065 4.340 -0.000 0.000 0.245 713 R C 1.333 177.598 176.300 -0.058 0.000 1.129 713 R CA 2.027 58.059 56.100 -0.114 0.000 0.940 713 R CB -0.057 30.188 30.300 -0.092 0.000 0.875 713 R HN 0.211 nan 8.270 nan 0.000 0.437 714 Q N -0.417 119.344 119.800 -0.065 0.000 2.226 714 Q HA -0.086 4.254 4.340 -0.000 0.000 0.204 714 Q C 2.060 178.035 176.000 -0.041 0.000 0.975 714 Q CA 1.941 57.719 55.803 -0.042 0.000 0.866 714 Q CB 0.047 28.758 28.738 -0.045 0.000 0.915 714 Q HN 0.449 nan 8.270 nan 0.000 0.440 715 S N -1.670 113.994 115.700 -0.059 0.000 2.492 715 S HA 0.028 4.498 4.470 -0.000 0.000 0.218 715 S C 1.591 176.182 174.600 -0.014 0.000 1.016 715 S CA 0.425 58.596 58.200 -0.050 0.000 0.916 715 S CB 0.242 63.403 63.200 -0.066 0.000 0.791 715 S HN 0.259 nan 8.310 nan 0.000 0.513 716 V N -1.736 118.187 119.914 0.015 0.000 3.562 716 V HA 0.514 4.633 4.120 -0.000 0.000 0.270 716 V C 0.225 176.448 176.094 0.215 0.000 1.418 716 V CA -0.446 61.951 62.300 0.161 0.000 1.033 716 V CB -0.426 31.511 31.823 0.191 0.000 0.820 716 V HN 0.339 nan 8.190 nan 0.000 0.441 717 L N 2.787 124.086 121.223 0.127 0.000 2.350 717 L HA 0.668 5.008 4.340 -0.000 0.000 0.275 717 L C 0.040 176.988 176.870 0.130 0.000 1.099 717 L CA -0.518 54.426 54.840 0.174 0.000 0.808 717 L CB 1.587 43.737 42.059 0.151 0.000 1.149 717 L HN 0.306 nan 8.230 nan 0.000 0.442 718 V N 0.189 120.206 119.914 0.171 0.000 3.166 718 V HA 0.461 4.581 4.120 -0.000 0.000 0.317 718 V C 0.312 176.474 176.094 0.113 0.000 1.136 718 V CA -0.882 61.471 62.300 0.089 0.000 1.035 718 V CB 1.931 33.757 31.823 0.005 0.000 1.110 718 V HN 0.720 nan 8.190 nan 0.000 0.450 719 K N 0.694 121.138 120.400 0.073 0.000 2.367 719 K HA 0.333 4.653 4.320 -0.000 0.000 0.194 719 K C 0.342 177.007 176.600 0.109 0.000 1.027 719 K CA 0.851 57.191 56.287 0.089 0.000 1.075 719 K CB 0.561 33.098 32.500 0.063 0.000 0.845 719 K HN 0.950 nan 8.250 nan 0.000 0.529 720 S N -1.173 114.592 115.700 0.107 0.000 2.588 720 S HA 0.258 4.728 4.470 -0.000 0.000 0.269 720 S C 0.071 174.763 174.600 0.153 0.000 1.157 720 S CA -0.960 57.317 58.200 0.129 0.000 0.824 720 S CB 1.091 64.347 63.200 0.094 0.000 1.126 720 S HN -0.150 nan 8.310 nan 0.000 0.464 721 N N 1.818 120.646 118.700 0.213 0.000 2.104 721 N HA -0.153 4.586 4.740 -0.000 0.000 0.190 721 N C 1.793 177.369 175.510 0.110 0.000 1.024 721 N CA 1.994 55.218 53.050 0.291 0.000 0.853 721 N CB -0.556 38.110 38.487 0.299 0.000 1.008 721 N HN 0.921 nan 8.380 nan 0.000 0.424 722 E N 0.893 121.140 120.200 0.080 0.000 2.077 722 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 722 E C 1.747 178.317 176.600 -0.050 0.000 0.989 722 E CA 1.153 57.574 56.400 0.035 0.000 0.800 722 E CB -0.359 29.370 29.700 0.049 0.000 0.746 722 E HN 0.438 nan 8.360 nan 0.000 0.452 723 E N 0.894 121.048 120.200 -0.077 0.000 2.077 723 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 723 E C 2.196 178.608 176.600 -0.313 0.000 0.989 723 E CA 1.216 57.530 56.400 -0.145 0.000 0.800 723 E CB -0.331 29.309 29.700 -0.100 0.000 0.746 723 E HN 0.414 nan 8.360 nan 0.000 0.452 724 G N 1.137 109.604 108.800 -0.554 0.000 2.418 724 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.217 724 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.217 724 G C 1.576 176.064 174.900 -0.687 0.000 1.158 724 G CA 0.831 45.207 45.100 -1.207 0.000 0.771 724 G HN 0.234 nan 8.290 nan 0.000 0.545 725 I N 0.244 120.606 120.570 -0.346 0.000 2.179 725 I HA -0.183 3.986 4.170 -0.000 0.000 0.242 725 I C 2.948 179.040 176.117 -0.042 0.000 1.088 725 I CA 0.944 62.218 61.300 -0.045 0.000 1.357 725 I CB -0.161 37.875 38.000 0.060 0.000 1.051 725 I HN 0.098 nan 8.210 nan 0.000 0.409 726 Q N 0.519 120.267 119.800 -0.086 0.000 2.181 726 Q HA -0.179 4.161 4.340 -0.000 0.000 0.205 726 Q C 2.292 178.237 176.000 -0.091 0.000 0.980 726 Q CA 1.416 57.178 55.803 -0.068 0.000 0.862 726 Q CB -0.335 28.361 28.738 -0.070 0.000 0.905 726 Q HN 0.518 nan 8.270 nan 0.000 0.429 727 R N -0.327 120.064 120.500 -0.182 0.000 2.090 727 R HA -0.036 4.303 4.340 -0.000 0.000 0.228 727 R C 2.342 178.642 176.300 -0.000 0.000 1.110 727 R CA 0.866 56.820 56.100 -0.244 0.000 0.973 727 R CB -0.069 29.797 30.300 -0.725 0.000 0.869 727 R HN 0.062 nan 8.270 nan 0.000 0.440 728 V N 1.465 121.476 119.914 0.162 0.000 2.407 728 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 728 V C 2.157 178.334 176.094 0.139 0.000 1.055 728 V CA 1.564 64.034 62.300 0.284 0.000 1.049 728 V CB -0.350 31.651 31.823 0.297 0.000 0.662 728 V HN 0.316 nan 8.190 nan 0.000 0.455 729 L N 0.327 121.592 121.223 0.069 0.000 2.395 729 L HA -0.027 4.312 4.340 -0.000 0.000 0.218 729 L C 2.079 178.962 176.870 0.022 0.000 1.130 729 L CA 1.641 56.502 54.840 0.035 0.000 0.826 729 L CB -0.370 41.700 42.059 0.018 0.000 0.941 729 L HN 0.610 nan 8.230 nan 0.000 0.451 730 T N -5.705 108.861 114.554 0.019 0.000 3.058 730 T HA 0.214 4.563 4.350 -0.000 0.000 0.278 730 T C 0.437 175.150 174.700 0.020 0.000 0.974 730 T CA 0.169 62.274 62.100 0.008 0.000 0.893 730 T CB 0.333 69.192 68.868 -0.015 0.000 1.138 730 T HN 0.206 nan 8.240 nan 0.000 0.529 731 S N 0.023 115.754 115.700 0.053 0.000 2.720 731 S HA 0.592 5.062 4.470 -0.000 0.000 0.287 731 S C -1.773 172.925 174.600 0.164 0.000 1.168 731 S CA -0.742 57.509 58.200 0.086 0.000 0.832 731 S CB 1.500 64.738 63.200 0.063 0.000 1.166 731 S HN -0.035 nan 8.310 nan 0.000 0.493 732 D N 0.949 121.463 120.400 0.190 0.000 2.483 732 D HA 0.397 5.037 4.640 -0.000 0.000 0.220 732 D C -1.473 175.047 176.300 0.366 0.000 1.173 732 D CA 0.180 54.336 54.000 0.260 0.000 0.964 732 D CB -0.595 40.325 40.800 0.200 0.000 1.046 732 D HN 0.501 nan 8.370 nan 0.000 0.517 733 Y N 1.471 121.939 120.300 0.280 0.000 2.470 733 Y HA 0.556 5.106 4.550 -0.000 0.000 0.341 733 Y C -1.507 174.583 175.900 0.316 0.000 1.021 733 Y CA -1.021 57.218 58.100 0.232 0.000 1.025 733 Y CB 1.538 40.092 38.460 0.157 0.000 1.266 733 Y HN 0.262 nan 8.280 nan 0.000 0.448 734 A N 5.518 128.157 122.820 -0.302 0.000 2.330 734 A HA 0.671 4.991 4.320 -0.000 0.000 0.327 734 A C -2.133 175.267 177.584 -0.306 0.000 1.155 734 A CA -0.467 51.440 52.037 -0.216 0.000 0.803 734 A CB 0.533 19.226 19.000 -0.512 0.000 1.208 734 A HN 0.609 nan 8.150 nan 0.000 0.477 735 F N 3.945 123.822 119.950 -0.122 0.000 2.426 735 F HA 0.472 4.999 4.527 -0.000 0.000 0.348 735 F C -0.646 175.168 175.800 0.024 0.000 1.124 735 F CA -1.689 56.314 58.000 0.005 0.000 1.008 735 F CB 1.153 40.304 39.000 0.251 0.000 1.139 735 F HN 0.342 nan 8.300 nan 0.000 0.452 736 L N 8.338 129.375 121.223 -0.310 0.000 2.315 736 L HA 0.339 4.678 4.340 -0.000 0.000 0.283 736 L C -0.100 176.392 176.870 -0.629 0.000 1.089 736 L CA 0.192 54.836 54.840 -0.328 0.000 0.833 736 L CB -0.006 41.952 42.059 -0.169 0.000 1.170 736 L HN 0.854 nan 8.230 nan 0.000 0.442 737 M N 1.547 120.888 119.600 -0.432 0.000 2.880 737 M HA 0.536 5.016 4.480 -0.000 0.000 0.269 737 M C -1.050 175.158 176.300 -0.152 0.000 1.248 737 M CA -0.938 54.121 55.300 -0.403 0.000 0.821 737 M CB 2.328 34.613 32.600 -0.525 0.000 1.650 737 M HN 0.220 nan 8.290 nan 0.000 0.479 738 E N 1.241 121.403 120.200 -0.065 0.000 2.338 738 E HA 0.187 4.537 4.350 -0.000 0.000 0.272 738 E C 0.693 177.317 176.600 0.041 0.000 1.029 738 E CA 0.174 56.560 56.400 -0.023 0.000 0.872 738 E CB 1.327 31.049 29.700 0.037 0.000 1.015 738 E HN 0.798 nan 8.360 nan 0.000 0.417 739 S N 1.692 117.386 115.700 -0.009 0.000 2.400 739 S HA -0.235 4.235 4.470 -0.000 0.000 0.232 739 S C 1.860 176.530 174.600 0.116 0.000 1.025 739 S CA 1.822 60.038 58.200 0.026 0.000 0.993 739 S CB -0.662 62.514 63.200 -0.039 0.000 0.808 739 S HN 0.684 nan 8.310 nan 0.000 0.478 740 T N -0.228 114.416 114.554 0.149 0.000 2.777 740 T HA -0.073 4.277 4.350 -0.000 0.000 0.266 740 T C 1.907 176.960 174.700 0.589 0.000 1.040 740 T CA 1.703 63.985 62.100 0.304 0.000 1.141 740 T CB -1.375 67.688 68.868 0.326 0.000 0.868 740 T HN 0.459 nan 8.240 nan 0.000 0.444 741 T N 2.173 117.023 114.554 0.492 0.000 2.857 741 T HA 0.186 4.535 4.350 -0.000 0.000 0.266 741 T C 1.967 176.895 174.700 0.380 0.000 1.048 741 T CA 0.774 63.143 62.100 0.448 0.000 1.139 741 T CB -0.438 68.657 68.868 0.379 0.000 0.874 741 T HN 0.362 nan 8.240 nan 0.000 0.455 742 I N 1.201 121.943 120.570 0.288 0.000 2.208 742 I HA -0.200 3.970 4.170 -0.000 0.000 0.245 742 I C 2.778 179.043 176.117 0.246 0.000 1.097 742 I CA 1.470 62.909 61.300 0.231 0.000 1.363 742 I CB -0.379 37.713 38.000 0.153 0.000 1.051 742 I HN 0.337 nan 8.210 nan 0.000 0.413 743 E N 0.908 121.290 120.200 0.303 0.000 2.110 743 E HA -0.279 4.071 4.350 -0.000 0.000 0.193 743 E C 2.212 179.043 176.600 0.384 0.000 0.988 743 E CA 1.350 57.943 56.400 0.322 0.000 0.804 743 E CB -0.126 29.773 29.700 0.332 0.000 0.745 743 E HN 0.416 nan 8.360 nan 0.000 0.458 744 F N 0.777 120.895 119.950 0.279 0.000 2.102 744 F HA -0.199 4.327 4.527 -0.001 0.000 0.298 744 F C 2.042 177.844 175.800 0.003 0.000 1.105 744 F CA 1.287 59.259 58.000 -0.047 0.000 1.239 744 F CB -0.365 38.402 39.000 -0.388 0.000 0.991 744 F HN -0.122 nan 8.300 nan 0.000 0.474 745 V N 0.236 120.195 119.914 0.076 0.000 2.358 745 V HA -0.296 3.824 4.120 -0.000 0.000 0.246 745 V C 2.559 178.624 176.094 -0.048 0.000 1.047 745 V CA 2.357 64.653 62.300 -0.006 0.000 1.035 745 V CB -1.284 30.629 31.823 0.149 0.000 0.658 745 V HN 0.620 nan 8.190 nan 0.000 0.452 746 T N -2.915 111.653 114.554 0.024 0.000 3.035 746 T HA -0.149 4.201 4.350 -0.000 0.000 0.268 746 T C 1.699 176.389 174.700 -0.017 0.000 1.109 746 T CA 0.701 62.813 62.100 0.020 0.000 1.119 746 T CB -0.184 68.720 68.868 0.059 0.000 0.900 746 T HN 0.366 nan 8.240 nan 0.000 0.503 747 Q N 0.866 120.636 119.800 -0.049 0.000 2.369 747 Q HA 0.132 4.472 4.340 -0.000 0.000 0.206 747 Q C 1.896 177.819 176.000 -0.127 0.000 0.963 747 Q CA 0.847 56.610 55.803 -0.067 0.000 0.894 747 Q CB 0.036 28.742 28.738 -0.053 0.000 0.965 747 Q HN 0.627 nan 8.270 nan 0.000 0.475 748 R N -0.726 119.661 120.500 -0.188 0.000 2.446 748 R HA 0.191 4.530 4.340 -0.000 0.000 0.254 748 R C 0.268 176.504 176.300 -0.106 0.000 0.918 748 R CA -0.074 55.915 56.100 -0.186 0.000 1.069 748 R CB 0.814 30.920 30.300 -0.323 0.000 1.194 748 R HN -0.057 nan 8.270 nan 0.000 0.534 749 N N 0.321 118.977 118.700 -0.073 0.000 2.617 749 N HA 0.101 4.841 4.740 -0.000 0.000 0.263 749 N C -0.114 175.383 175.510 -0.021 0.000 1.074 749 N CA -0.196 52.832 53.050 -0.036 0.000 0.841 749 N CB 1.396 39.873 38.487 -0.017 0.000 1.221 749 N HN 0.070 nan 8.380 nan 0.000 0.529 750 C N 1.001 120.288 119.300 -0.022 0.000 2.449 750 C HA 0.046 4.506 4.460 -0.000 0.000 0.283 750 C C 1.884 176.866 174.990 -0.012 0.000 1.453 750 C CA 0.036 59.045 59.018 -0.015 0.000 1.779 750 C CB -0.902 26.829 27.740 -0.015 0.000 1.779 750 C HN 0.621 nan 8.230 nan 0.000 0.546 751 N N 0.649 119.340 118.700 -0.015 0.000 2.412 751 N HA 0.185 4.925 4.740 -0.000 0.000 0.184 751 N C 0.228 175.723 175.510 -0.025 0.000 1.101 751 N CA 0.520 53.557 53.050 -0.023 0.000 0.881 751 N CB 0.199 38.670 38.487 -0.026 0.000 0.969 751 N HN 0.508 nan 8.380 nan 0.000 0.459 752 L N -0.442 120.778 121.223 -0.004 0.000 2.334 752 L HA 0.498 4.838 4.340 -0.000 0.000 0.272 752 L C 0.347 177.236 176.870 0.032 0.000 1.020 752 L CA -0.368 54.482 54.840 0.016 0.000 0.812 752 L CB 2.063 44.151 42.059 0.047 0.000 1.264 752 L HN -0.174 nan 8.230 nan 0.000 0.439 753 T N 0.128 114.715 114.554 0.055 0.000 2.821 753 T HA 0.183 4.532 4.350 -0.000 0.000 0.306 753 T C -1.291 173.464 174.700 0.090 0.000 1.313 753 T CA -0.517 61.620 62.100 0.062 0.000 1.012 753 T CB 1.989 70.883 68.868 0.044 0.000 1.298 753 T HN 0.632 nan 8.240 nan 0.000 0.502 754 Q N 2.686 122.533 119.800 0.077 0.000 2.314 754 Q HA 0.421 4.761 4.340 -0.000 0.000 0.258 754 Q C -0.721 175.319 176.000 0.067 0.000 0.954 754 Q CA -0.524 55.323 55.803 0.074 0.000 0.890 754 Q CB 0.455 29.226 28.738 0.055 0.000 1.210 754 Q HN 0.495 nan 8.270 nan 0.000 0.410 755 I N 4.161 124.771 120.570 0.068 0.000 2.321 755 I HA 0.420 4.590 4.170 -0.000 0.000 0.291 755 I C 0.907 177.038 176.117 0.023 0.000 0.998 755 I CA 0.661 61.995 61.300 0.057 0.000 1.227 755 I CB 0.111 38.153 38.000 0.071 0.000 1.368 755 I HN 0.971 nan 8.210 nan 0.000 0.466 756 G N 4.982 113.793 108.800 0.019 0.000 2.693 756 G HA2 -0.055 3.904 3.960 -0.000 0.000 0.226 756 G HA3 -0.055 3.904 3.960 -0.000 0.000 0.226 756 G C 0.081 174.981 174.900 0.001 0.000 1.354 756 G CA -0.317 44.788 45.100 0.008 0.000 0.873 756 G HN 0.973 nan 8.290 nan 0.000 0.562 757 G N -1.665 107.131 108.800 -0.006 0.000 2.641 757 G HA2 0.668 4.628 3.960 -0.000 0.000 0.239 757 G HA3 0.668 4.628 3.960 -0.000 0.000 0.239 757 G C -0.425 174.450 174.900 -0.041 0.000 1.402 757 G CA -0.561 44.527 45.100 -0.020 0.000 1.046 757 G HN 0.918 nan 8.290 nan 0.000 0.565 758 L N 0.173 121.358 121.223 -0.063 0.000 2.349 758 L HA 0.340 4.680 4.340 -0.000 0.000 0.275 758 L C 1.490 178.284 176.870 -0.127 0.000 1.115 758 L CA 0.130 54.904 54.840 -0.109 0.000 0.820 758 L CB 1.330 43.315 42.059 -0.124 0.000 1.135 758 L HN 0.424 nan 8.230 nan 0.000 0.445 759 I N 1.365 121.811 120.570 -0.208 0.000 2.716 759 I HA -0.056 4.114 4.170 -0.000 0.000 0.259 759 I C 0.245 176.134 176.117 -0.380 0.000 1.172 759 I CA 0.578 61.716 61.300 -0.270 0.000 1.478 759 I CB 0.093 37.830 38.000 -0.438 0.000 1.104 759 I HN 0.781 nan 8.210 nan 0.000 0.439 760 D N -1.631 118.504 120.400 -0.442 0.000 2.812 760 D HA 0.304 4.943 4.640 -0.000 0.000 0.318 760 D C -0.772 175.355 176.300 -0.288 0.000 1.234 760 D CA -0.598 53.160 54.000 -0.403 0.000 0.989 760 D CB 1.410 41.800 40.800 -0.683 0.000 1.442 760 D HN -0.213 nan 8.370 nan 0.000 0.537 761 S N -1.285 114.270 115.700 -0.241 0.000 2.547 761 S HA 0.681 5.151 4.470 -0.000 0.000 0.281 761 S C -1.320 173.151 174.600 -0.214 0.000 1.118 761 S CA -0.732 57.343 58.200 -0.208 0.000 0.947 761 S CB 0.546 63.655 63.200 -0.153 0.000 1.053 761 S HN 0.726 nan 8.310 nan 0.000 0.482 762 K N 1.910 122.162 120.400 -0.248 0.000 2.571 762 K HA 0.739 5.058 4.320 -0.000 0.000 0.289 762 K C -0.421 175.984 176.600 -0.324 0.000 1.028 762 K CA -1.191 54.942 56.287 -0.257 0.000 0.895 762 K CB 0.959 33.307 32.500 -0.253 0.000 1.534 762 K HN 0.648 nan 8.250 nan 0.000 0.421 763 G N 0.097 108.698 108.800 -0.333 0.000 2.511 763 G HA2 0.570 4.529 3.960 -0.000 0.000 0.318 763 G HA3 0.570 4.529 3.960 -0.000 0.000 0.318 763 G C -1.675 172.974 174.900 -0.419 0.000 1.210 763 G CA -0.585 44.273 45.100 -0.404 0.000 0.969 763 G HN 0.321 nan 8.290 nan 0.000 0.484 764 Y N -0.284 119.711 120.300 -0.508 0.000 2.323 764 Y HA 0.650 5.200 4.550 -0.000 0.000 0.331 764 Y C 0.873 176.289 175.900 -0.806 0.000 1.092 764 Y CA -1.025 56.687 58.100 -0.647 0.000 1.150 764 Y CB 1.876 39.817 38.460 -0.864 0.000 1.200 764 Y HN 0.689 nan 8.280 nan 0.000 0.472 765 G N 1.004 109.719 108.800 -0.143 0.000 2.642 765 G HA2 0.539 4.499 3.960 -0.000 0.000 0.293 765 G HA3 0.539 4.499 3.960 -0.000 0.000 0.293 765 G C -1.672 173.551 174.900 0.537 0.000 1.341 765 G CA -0.875 44.328 45.100 0.173 0.000 0.916 765 G HN 0.400 nan 8.290 nan 0.000 0.474 766 V N 0.588 120.805 119.914 0.506 0.000 2.555 766 V HA 0.513 4.632 4.120 -0.000 0.000 0.286 766 V C 1.229 177.399 176.094 0.126 0.000 1.044 766 V CA 0.240 62.716 62.300 0.294 0.000 1.026 766 V CB 0.978 32.899 31.823 0.163 0.000 0.981 766 V HN 0.910 nan 8.190 nan 0.000 0.480 767 G N 3.339 112.100 108.800 -0.065 0.000 2.400 767 G HA2 0.644 4.604 3.960 -0.000 0.000 0.301 767 G HA3 0.644 4.604 3.960 -0.000 0.000 0.301 767 G C -0.112 174.607 174.900 -0.302 0.000 1.154 767 G CA 0.070 44.927 45.100 -0.404 0.000 0.852 767 G HN 0.881 nan 8.290 nan 0.000 0.511 768 T N -0.545 113.803 114.554 -0.343 0.000 2.883 768 T HA 0.720 5.070 4.350 -0.000 0.000 0.296 768 T C -3.137 171.379 174.700 -0.306 0.000 1.117 768 T CA -1.883 60.056 62.100 -0.269 0.000 1.006 768 T CB 2.376 71.143 68.868 -0.168 0.000 1.191 768 T HN 0.251 nan 8.240 nan 0.000 0.508 769 P HA 0.303 nan 4.420 nan 0.000 0.269 769 P C -0.590 176.574 177.300 -0.226 0.000 1.215 769 P CA -0.476 62.415 63.100 -0.348 0.000 0.780 769 P CB 0.317 31.631 31.700 -0.643 0.000 0.898 770 K N 1.664 121.963 120.400 -0.169 0.000 2.484 770 K HA 0.286 4.606 4.320 -0.000 0.000 0.280 770 K C 1.301 177.868 176.600 -0.056 0.000 1.013 770 K CA 1.567 57.789 56.287 -0.109 0.000 1.029 770 K CB -0.950 31.499 32.500 -0.086 0.000 0.902 770 K HN 0.716 nan 8.250 nan 0.000 0.481 771 G N 1.925 110.694 108.800 -0.050 0.000 2.176 771 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.253 771 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.253 771 G C 0.141 175.025 174.900 -0.025 0.000 0.979 771 G CA 0.328 45.413 45.100 -0.026 0.000 0.641 771 G HN 0.774 nan 8.290 nan 0.000 0.530 772 S N 1.545 117.219 115.700 -0.043 0.000 2.549 772 S HA 0.434 4.904 4.470 -0.000 0.000 0.286 772 S C 0.170 174.754 174.600 -0.027 0.000 1.314 772 S CA -0.117 58.069 58.200 -0.024 0.000 1.062 772 S CB 1.170 64.352 63.200 -0.030 0.000 0.865 772 S HN 0.244 nan 8.310 nan 0.000 0.498 773 P HA -0.030 nan 4.420 nan 0.000 0.229 773 P C 0.503 177.691 177.300 -0.185 0.000 1.160 773 P CA 0.840 63.857 63.100 -0.139 0.000 0.777 773 P CB -0.054 31.518 31.700 -0.213 0.000 0.814 774 Y N 0.344 120.599 120.300 -0.075 0.000 2.373 774 Y HA -0.018 4.532 4.550 -0.001 0.000 0.293 774 Y C 2.929 178.791 175.900 -0.063 0.000 1.129 774 Y CA 0.763 58.811 58.100 -0.087 0.000 1.226 774 Y CB -0.608 37.755 38.460 -0.163 0.000 1.000 774 Y HN -0.154 nan 8.280 nan 0.000 0.549 775 R N 0.775 121.315 120.500 0.066 0.000 2.083 775 R HA -0.196 4.144 4.340 -0.000 0.000 0.237 775 R C 1.164 177.494 176.300 0.050 0.000 1.137 775 R CA 2.231 58.356 56.100 0.041 0.000 0.951 775 R CB -0.420 29.883 30.300 0.006 0.000 0.851 775 R HN 0.288 nan 8.270 nan 0.000 0.434 776 D N 0.243 120.659 120.400 0.026 0.000 2.183 776 D HA -0.076 4.564 4.640 -0.000 0.000 0.203 776 D C 1.886 178.210 176.300 0.039 0.000 0.969 776 D CA 0.992 55.008 54.000 0.027 0.000 0.842 776 D CB 0.021 40.824 40.800 0.006 0.000 0.957 776 D HN 0.300 nan 8.370 nan 0.000 0.484 777 K N 0.329 120.751 120.400 0.037 0.000 2.057 777 K HA -0.042 4.277 4.320 -0.000 0.000 0.207 777 K C 2.255 178.919 176.600 0.107 0.000 1.049 777 K CA 0.674 56.999 56.287 0.064 0.000 0.931 777 K CB -0.010 32.526 32.500 0.059 0.000 0.714 777 K HN 0.158 nan 8.250 nan 0.000 0.440 778 I N 0.920 121.565 120.570 0.125 0.000 2.286 778 I HA -0.263 3.907 4.170 -0.000 0.000 0.248 778 I C 2.222 178.408 176.117 0.115 0.000 1.115 778 I CA 1.158 62.535 61.300 0.130 0.000 1.392 778 I CB -0.453 37.614 38.000 0.112 0.000 1.065 778 I HN 0.188 nan 8.210 nan 0.000 0.418 779 T N 1.230 115.845 114.554 0.101 0.000 2.684 779 T HA -0.177 4.173 4.350 -0.000 0.000 0.267 779 T C 1.911 176.660 174.700 0.082 0.000 1.036 779 T CA 1.580 63.736 62.100 0.094 0.000 1.148 779 T CB -0.272 68.641 68.868 0.075 0.000 0.863 779 T HN 0.247 nan 8.240 nan 0.000 0.436 780 I N 1.061 121.672 120.570 0.069 0.000 2.226 780 I HA -0.186 3.984 4.170 -0.000 0.000 0.245 780 I C 2.836 178.992 176.117 0.064 0.000 1.100 780 I CA 1.080 62.416 61.300 0.059 0.000 1.374 780 I CB -0.423 37.606 38.000 0.047 0.000 1.057 780 I HN 0.199 nan 8.210 nan 0.000 0.413 781 A N 0.942 123.808 122.820 0.077 0.000 1.902 781 A HA -0.159 4.160 4.320 -0.000 0.000 0.217 781 A C 2.294 179.921 177.584 0.072 0.000 1.181 781 A CA 1.378 53.458 52.037 0.072 0.000 0.623 781 A CB -0.762 18.291 19.000 0.088 0.000 0.818 781 A HN 0.367 nan 8.150 nan 0.000 0.443 782 I N -0.345 120.281 120.570 0.092 0.000 2.208 782 I HA -0.278 3.891 4.170 -0.000 0.000 0.245 782 I C 2.356 178.532 176.117 0.099 0.000 1.097 782 I CA 1.186 62.554 61.300 0.113 0.000 1.363 782 I CB -0.318 37.782 38.000 0.167 0.000 1.051 782 I HN 0.302 nan 8.210 nan 0.000 0.413 783 L N 0.061 121.334 121.223 0.082 0.000 2.083 783 L HA -0.258 4.081 4.340 -0.000 0.000 0.209 783 L C 2.688 179.591 176.870 0.055 0.000 1.083 783 L CA 1.402 56.282 54.840 0.065 0.000 0.752 783 L CB -0.602 41.489 42.059 0.052 0.000 0.899 783 L HN 0.364 nan 8.230 nan 0.000 0.433 784 Q N 0.536 120.367 119.800 0.051 0.000 2.050 784 Q HA -0.219 4.120 4.340 -0.000 0.000 0.202 784 Q C 2.370 178.397 176.000 0.044 0.000 0.980 784 Q CA 1.620 57.448 55.803 0.042 0.000 0.840 784 Q CB -0.104 28.656 28.738 0.037 0.000 0.898 784 Q HN 0.495 nan 8.270 nan 0.000 0.424 785 L N 0.714 121.967 121.223 0.050 0.000 2.083 785 L HA -0.226 4.114 4.340 -0.000 0.000 0.209 785 L C 2.901 179.812 176.870 0.069 0.000 1.083 785 L CA 1.197 56.068 54.840 0.051 0.000 0.752 785 L CB -0.597 41.488 42.059 0.044 0.000 0.899 785 L HN 0.389 nan 8.230 nan 0.000 0.433 786 Q N 0.795 120.644 119.800 0.081 0.000 2.050 786 Q HA -0.231 4.109 4.340 -0.000 0.000 0.202 786 Q C 1.923 177.960 176.000 0.061 0.000 0.980 786 Q CA 1.811 57.666 55.803 0.086 0.000 0.840 786 Q CB -0.024 28.766 28.738 0.086 0.000 0.898 786 Q HN 0.568 nan 8.270 nan 0.000 0.424 787 E N 0.020 120.248 120.200 0.046 0.000 2.274 787 E HA -0.131 4.219 4.350 -0.000 0.000 0.194 787 E C 1.581 178.197 176.600 0.026 0.000 0.996 787 E CA 0.619 57.037 56.400 0.030 0.000 0.840 787 E CB 0.095 29.810 29.700 0.026 0.000 0.772 787 E HN 0.464 nan 8.360 nan 0.000 0.491 788 E N -0.524 119.697 120.200 0.034 0.000 2.481 788 E HA 0.010 4.359 4.350 -0.000 0.000 0.195 788 E C 1.032 177.655 176.600 0.039 0.000 1.047 788 E CA 0.315 56.734 56.400 0.031 0.000 0.867 788 E CB 0.403 30.122 29.700 0.032 0.000 0.858 788 E HN 0.359 nan 8.360 nan 0.000 0.513 789 G N 1.699 110.530 108.800 0.051 0.000 2.159 789 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.256 789 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.256 789 G C 0.908 175.879 174.900 0.119 0.000 0.977 789 G CA 0.641 45.785 45.100 0.074 0.000 0.652 789 G HN 0.224 nan 8.290 nan 0.000 0.531 790 K N -0.273 120.183 120.400 0.092 0.000 2.103 790 K HA 0.216 4.536 4.320 -0.000 0.000 0.204 790 K C 2.524 179.187 176.600 0.105 0.000 1.052 790 K CA 1.171 57.508 56.287 0.084 0.000 0.945 790 K CB -0.159 32.369 32.500 0.047 0.000 0.722 790 K HN 0.459 nan 8.250 nan 0.000 0.443 791 L N 0.399 121.700 121.223 0.130 0.000 2.093 791 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 791 L C 2.748 179.766 176.870 0.246 0.000 1.085 791 L CA 1.173 56.125 54.840 0.187 0.000 0.755 791 L CB -0.710 41.484 42.059 0.226 0.000 0.904 791 L HN 0.384 nan 8.230 nan 0.000 0.435 792 H N 0.545 119.688 119.070 0.120 0.000 2.357 792 H HA -0.138 4.418 4.556 -0.000 0.000 0.301 792 H C 2.275 177.671 175.328 0.112 0.000 1.082 792 H CA 1.583 57.689 56.048 0.097 0.000 1.342 792 H CB 0.130 29.925 29.762 0.056 0.000 1.389 792 H HN 0.277 nan 8.280 nan 0.000 0.511 793 M N -0.214 119.483 119.600 0.161 0.000 2.117 793 M HA -0.190 4.290 4.480 -0.000 0.000 0.262 793 M C 2.636 178.995 176.300 0.099 0.000 1.065 793 M CA 1.525 56.885 55.300 0.100 0.000 1.114 793 M CB -0.213 32.453 32.600 0.109 0.000 1.361 793 M HN 0.273 nan 8.290 nan 0.000 0.408 794 M N -0.373 119.325 119.600 0.164 0.000 2.175 794 M HA -0.201 4.279 4.480 -0.000 0.000 0.264 794 M C 2.191 178.822 176.300 0.553 0.000 1.063 794 M CA 1.575 57.050 55.300 0.291 0.000 1.119 794 M CB -0.319 32.334 32.600 0.088 0.000 1.377 794 M HN 0.074 nan 8.290 nan 0.000 0.415 795 K N 0.755 121.411 120.400 0.427 0.000 2.026 795 K HA -0.157 4.163 4.320 -0.000 0.000 0.208 795 K C 1.627 178.366 176.600 0.232 0.000 1.048 795 K CA 1.552 57.990 56.287 0.251 0.000 0.929 795 K CB -0.005 32.390 32.500 -0.174 0.000 0.713 795 K HN 0.310 nan 8.250 nan 0.000 0.439 796 E N 0.386 120.595 120.200 0.014 0.000 2.085 796 E HA -0.253 4.097 4.350 -0.000 0.000 0.194 796 E C 1.975 178.637 176.600 0.103 0.000 0.994 796 E CA 1.417 57.825 56.400 0.014 0.000 0.801 796 E CB -0.081 29.566 29.700 -0.089 0.000 0.743 796 E HN 0.303 nan 8.360 nan 0.000 0.453 797 K N 0.168 120.611 120.400 0.072 0.000 2.026 797 K HA -0.179 4.141 4.320 -0.000 0.000 0.208 797 K C 1.541 178.032 176.600 -0.181 0.000 1.048 797 K CA 1.598 57.808 56.287 -0.129 0.000 0.929 797 K CB -0.094 32.239 32.500 -0.277 0.000 0.713 797 K HN 0.166 nan 8.250 nan 0.000 0.439 798 W N -0.357 121.131 121.300 0.313 0.000 2.942 798 W HA 0.143 4.803 4.660 -0.001 0.000 0.263 798 W C 0.899 177.550 176.519 0.219 0.000 1.296 798 W CA -0.768 56.723 57.345 0.244 0.000 1.504 798 W CB 0.241 29.838 29.460 0.228 0.000 1.096 798 W HN 0.069 nan 8.180 nan 0.000 0.639 799 W N 0.000 121.469 121.300 0.282 0.000 2.388 799 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 799 W CA 0.000 57.506 57.345 0.269 0.000 1.226 799 W CB 0.000 29.565 29.460 0.175 0.000 1.126 799 W HN 0.000 nan 8.180 nan 0.000 0.535