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 1hwk_1_D DATA FIRST_RESID 463 DATA SEQUENCE SDAEIIQXXX XXXXXXXXLE TLIETHERGV SIRRQLLSKK LSEPSSLQYL DATA SEQUENCE PYRDYNYSLV MGACCENVIG YMPIPVGVAG PLCLDEKEFQ VPMATTEGCL DATA SEQUENCE VASTNRGCRA IGLGGGASSR VLADGMTRGP VVRLPRACDS AEVKAWLETS DATA SEQUENCE EGFAVIKEAF DSTSRFARLQ KLHTSIAGRN LYIRFQSRSG DAMGMNMISK DATA SEQUENCE GTEKALSKLH EYFPEMQILA VSGNYCTDKK PAAINWIEGR GKSVVCEAVI DATA SEQUENCE PAKVVREVLK TTTEAMIEVN INKNLVGSAM AGSIGGYNAH AANIVTAIYI DATA SEQUENCE ACGQDAAQNV GSSNCITLME ASGPTNEDLY ISCTMPSIEI GTVGGGTNLL DATA SEQUENCE PQQACLQMLG VQGACKDNPG ENARQLARIV CGTVMAGELS LMAALAAG 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 463 S HA 0.000 nan 4.470 nan 0.000 0.327 463 S C 0.000 174.600 174.600 0.001 0.000 1.055 463 S CA 0.000 58.202 58.200 0.003 0.000 1.107 463 S CB 0.000 63.202 63.200 0.003 0.000 0.593 464 D N 1.394 121.796 120.400 0.003 0.000 2.540 464 D HA 0.613 5.258 4.640 0.007 0.000 0.237 464 D C 0.901 177.198 176.300 -0.005 0.000 1.181 464 D CA 1.286 55.285 54.000 -0.001 0.000 1.119 464 D CB -0.041 40.762 40.800 0.005 0.000 1.119 464 D HN 0.901 nan 8.370 nan 0.000 0.498 465 A N 1.455 124.271 122.820 -0.008 0.000 2.687 465 A HA 0.013 4.337 4.320 0.007 0.000 0.123 465 A C 0.931 178.509 177.584 -0.011 0.000 1.438 465 A CA -0.466 51.565 52.037 -0.009 0.000 2.199 465 A CB 0.239 19.235 19.000 -0.006 0.000 2.204 465 A HN 0.154 nan 8.150 nan 0.000 0.985 466 E N 0.706 120.900 120.200 -0.009 0.000 2.335 466 E HA 0.213 4.567 4.350 0.007 0.000 0.191 466 E C 0.614 177.207 176.600 -0.011 0.000 1.150 466 E CA 0.141 56.536 56.400 -0.009 0.000 1.001 466 E CB -0.035 29.661 29.700 -0.007 0.000 1.127 466 E HN 0.641 nan 8.360 nan 0.000 0.462 467 I N -0.334 120.228 120.570 -0.013 0.000 3.265 467 I HA -0.053 4.122 4.170 0.007 0.000 0.282 467 I C 2.001 178.107 176.117 -0.019 0.000 1.207 467 I CA 0.237 61.527 61.300 -0.016 0.000 1.449 467 I CB 0.198 38.188 38.000 -0.017 0.000 1.121 467 I HN 0.119 nan 8.210 nan 0.000 0.442 468 I N 0.453 121.011 120.570 -0.020 0.000 2.394 468 I HA -0.208 3.967 4.170 0.007 0.000 0.251 468 I C 1.634 177.740 176.117 -0.018 0.000 1.136 468 I CA 0.721 62.008 61.300 -0.022 0.000 1.425 468 I CB -0.213 37.774 38.000 -0.022 0.000 1.079 468 I HN 0.276 nan 8.210 nan 0.000 0.425 482 E N 0.132 120.245 120.200 -0.144 0.000 2.511 482 E HA -0.002 4.352 4.350 0.007 0.000 0.196 482 E C 1.528 178.038 176.600 -0.150 0.000 1.066 482 E CA 1.099 57.355 56.400 -0.240 0.000 0.871 482 E CB 0.074 29.550 29.700 -0.374 0.000 0.863 482 E HN 0.328 nan 8.360 nan 0.000 0.520 483 T N -0.317 114.185 114.554 -0.086 0.000 3.009 483 T HA 0.114 4.468 4.350 0.007 0.000 0.258 483 T C 1.580 176.256 174.700 -0.039 0.000 1.063 483 T CA 0.523 62.594 62.100 -0.048 0.000 1.139 483 T CB 0.162 69.011 68.868 -0.033 0.000 0.890 483 T HN 0.067 nan 8.240 nan 0.000 0.471 484 L N -0.120 121.076 121.223 -0.045 0.000 2.296 484 L HA 0.403 4.747 4.340 0.007 0.000 0.193 484 L C 1.134 177.985 176.870 -0.031 0.000 1.123 484 L CA 0.057 54.878 54.840 -0.032 0.000 0.805 484 L CB -0.502 41.539 42.059 -0.030 0.000 1.004 484 L HN 0.099 nan 8.230 nan 0.000 0.478 485 I N 0.119 120.664 120.570 -0.040 0.000 3.381 485 I HA -0.088 4.087 4.170 0.007 0.000 0.275 485 I C 1.340 177.439 176.117 -0.030 0.000 1.252 485 I CA 0.247 61.528 61.300 -0.031 0.000 1.292 485 I CB 0.431 38.411 38.000 -0.034 0.000 1.396 485 I HN 0.252 nan 8.210 nan 0.000 0.637 486 E N 1.006 121.203 120.200 -0.005 0.000 2.033 486 E HA 0.016 4.370 4.350 0.007 0.000 0.197 486 E C 0.172 176.800 176.600 0.047 0.000 0.955 486 E CA 0.493 56.905 56.400 0.020 0.000 0.855 486 E CB -0.179 29.540 29.700 0.031 0.000 0.841 486 E HN 0.626 nan 8.360 nan 0.000 0.476 487 T N 1.325 115.920 114.554 0.068 0.000 2.946 487 T HA -0.031 4.323 4.350 0.007 0.000 0.311 487 T C 0.517 175.292 174.700 0.126 0.000 1.063 487 T CA 0.220 62.396 62.100 0.127 0.000 1.139 487 T CB 0.419 69.353 68.868 0.110 0.000 0.994 487 T HN 0.223 nan 8.240 nan 0.000 0.547 488 H N 1.133 120.256 119.070 0.088 0.000 2.333 488 H HA -0.000 4.560 4.556 0.007 0.000 0.302 488 H C 2.228 177.611 175.328 0.091 0.000 1.075 488 H CA 1.571 57.677 56.048 0.097 0.000 1.348 488 H CB 0.108 29.975 29.762 0.176 0.000 1.393 488 H HN 0.785 nan 8.280 nan 0.000 0.509 489 E N 0.666 121.056 120.200 0.317 0.000 2.204 489 E HA -0.206 4.149 4.350 0.007 0.000 0.195 489 E C 2.262 179.006 176.600 0.241 0.000 0.990 489 E CA 0.616 57.207 56.400 0.319 0.000 0.821 489 E CB 0.145 30.031 29.700 0.309 0.000 0.750 489 E HN 0.322 nan 8.360 nan 0.000 0.477 490 R N -0.430 120.159 120.500 0.148 0.000 2.075 490 R HA -0.051 4.293 4.340 0.007 0.000 0.226 490 R C 2.359 178.675 176.300 0.026 0.000 1.114 490 R CA 1.243 57.401 56.100 0.097 0.000 0.972 490 R CB -0.422 29.917 30.300 0.065 0.000 0.869 490 R HN 0.220 nan 8.270 nan 0.000 0.437 491 G N 0.130 108.918 108.800 -0.019 0.000 2.450 491 G HA2 -0.198 3.766 3.960 0.007 0.000 0.220 491 G HA3 -0.198 3.766 3.960 0.007 0.000 0.220 491 G C 1.339 176.177 174.900 -0.104 0.000 1.130 491 G CA 0.864 45.919 45.100 -0.075 0.000 0.760 491 G HN 0.217 nan 8.290 nan 0.000 0.557 492 V N 0.568 120.411 119.914 -0.120 0.000 2.323 492 V HA -0.148 3.976 4.120 0.007 0.000 0.244 492 V C 2.985 178.935 176.094 -0.240 0.000 1.041 492 V CA 2.081 64.265 62.300 -0.193 0.000 1.025 492 V CB -0.291 31.392 31.823 -0.233 0.000 0.656 492 V HN 0.485 nan 8.190 nan 0.000 0.451 493 S N -0.185 115.411 115.700 -0.173 0.000 2.359 493 S HA -0.206 4.269 4.470 0.007 0.000 0.224 493 S C 1.936 176.431 174.600 -0.176 0.000 1.035 493 S CA 2.018 60.065 58.200 -0.255 0.000 1.018 493 S CB -0.385 62.825 63.200 0.017 0.000 0.876 493 S HN 0.497 nan 8.310 nan 0.000 0.448 494 I N 0.790 121.298 120.570 -0.102 0.000 2.252 494 I HA -0.134 4.040 4.170 0.007 0.000 0.245 494 I C 2.783 178.841 176.117 -0.100 0.000 1.102 494 I CA 1.388 62.639 61.300 -0.082 0.000 1.385 494 I CB -0.301 37.666 38.000 -0.055 0.000 1.064 494 I HN 0.290 nan 8.210 nan 0.000 0.414 495 R N 1.048 121.477 120.500 -0.117 0.000 2.096 495 R HA -0.149 4.196 4.340 0.007 0.000 0.235 495 R C 2.406 178.630 176.300 -0.126 0.000 1.127 495 R CA 1.424 57.457 56.100 -0.111 0.000 0.968 495 R CB -0.078 30.152 30.300 -0.116 0.000 0.861 495 R HN 0.233 nan 8.270 nan 0.000 0.440 496 R N -0.224 120.168 120.500 -0.180 0.000 2.115 496 R HA -0.106 4.238 4.340 0.007 0.000 0.230 496 R C 2.419 178.635 176.300 -0.140 0.000 1.111 496 R CA 1.673 57.659 56.100 -0.191 0.000 0.976 496 R CB -0.122 29.987 30.300 -0.318 0.000 0.870 496 R HN 0.409 nan 8.270 nan 0.000 0.445 497 Q N 0.409 120.133 119.800 -0.127 0.000 2.046 497 Q HA -0.083 4.261 4.340 0.007 0.000 0.200 497 Q C 2.231 178.191 176.000 -0.067 0.000 0.975 497 Q CA 1.125 56.875 55.803 -0.088 0.000 0.836 497 Q CB -0.037 28.657 28.738 -0.073 0.000 0.896 497 Q HN 0.335 nan 8.270 nan 0.000 0.428 498 L N 0.300 121.483 121.223 -0.066 0.000 2.012 498 L HA -0.221 4.124 4.340 0.007 0.000 0.210 498 L C 2.433 179.274 176.870 -0.049 0.000 1.073 498 L CA 0.740 55.549 54.840 -0.052 0.000 0.748 498 L CB -0.519 41.509 42.059 -0.051 0.000 0.891 498 L HN 0.281 nan 8.230 nan 0.000 0.431 499 L N -0.606 120.582 121.223 -0.059 0.000 2.083 499 L HA -0.192 4.152 4.340 0.007 0.000 0.209 499 L C 2.717 179.559 176.870 -0.047 0.000 1.083 499 L CA 1.806 56.615 54.840 -0.052 0.000 0.752 499 L CB -0.615 41.407 42.059 -0.061 0.000 0.899 499 L HN 0.156 nan 8.230 nan 0.000 0.433 500 S N -0.391 115.277 115.700 -0.054 0.000 2.374 500 S HA -0.280 4.194 4.470 0.007 0.000 0.227 500 S C 1.981 176.561 174.600 -0.034 0.000 1.037 500 S CA 1.862 60.034 58.200 -0.046 0.000 1.024 500 S CB -0.282 62.887 63.200 -0.053 0.000 0.861 500 S HN 0.624 nan 8.310 nan 0.000 0.456 501 K N 0.223 120.603 120.400 -0.032 0.000 2.362 501 K HA 0.020 4.344 4.320 0.007 0.000 0.200 501 K C 1.576 178.164 176.600 -0.021 0.000 1.046 501 K CA 0.831 57.103 56.287 -0.025 0.000 0.952 501 K CB -0.025 32.460 32.500 -0.024 0.000 0.753 501 K HN 0.326 nan 8.250 nan 0.000 0.466 502 K N 0.550 120.937 120.400 -0.023 0.000 2.372 502 K HA 0.201 4.525 4.320 0.007 0.000 0.200 502 K C -0.140 176.450 176.600 -0.017 0.000 1.022 502 K CA -0.072 56.203 56.287 -0.019 0.000 1.125 502 K CB 0.417 32.905 32.500 -0.020 0.000 0.855 502 K HN 0.014 nan 8.250 nan 0.000 0.524 503 L N 0.098 121.310 121.223 -0.018 0.000 2.322 503 L HA 0.200 4.545 4.340 0.007 0.000 0.279 503 L C 1.545 178.409 176.870 -0.011 0.000 1.036 503 L CA -0.339 54.493 54.840 -0.014 0.000 0.807 503 L CB 1.729 43.778 42.059 -0.017 0.000 1.226 503 L HN -0.014 nan 8.230 nan 0.000 0.433 504 S N 1.561 117.257 115.700 -0.008 0.000 2.399 504 S HA -0.066 4.409 4.470 0.007 0.000 0.231 504 S C 0.640 175.238 174.600 -0.003 0.000 1.022 504 S CA 1.145 59.342 58.200 -0.005 0.000 0.983 504 S CB 0.039 63.237 63.200 -0.004 0.000 0.803 504 S HN 0.672 nan 8.310 nan 0.000 0.480 505 E N 1.244 121.442 120.200 -0.002 0.000 2.795 505 E HA 0.224 4.579 4.350 0.007 0.000 0.226 505 E C -2.043 174.556 176.600 -0.001 0.000 1.088 505 E CA -1.868 54.533 56.400 0.002 0.000 0.812 505 E CB 1.682 31.386 29.700 0.008 0.000 1.328 505 E HN 0.356 nan 8.360 nan 0.000 0.410 506 P HA -0.205 nan 4.420 nan 0.000 0.221 506 P C 1.267 178.559 177.300 -0.014 0.000 1.145 506 P CA 1.154 64.246 63.100 -0.014 0.000 0.795 506 P CB 0.322 32.013 31.700 -0.016 0.000 0.775 507 S N -0.335 115.364 115.700 -0.002 0.000 2.522 507 S HA -0.057 4.417 4.470 0.007 0.000 0.227 507 S C 2.063 176.675 174.600 0.021 0.000 0.986 507 S CA 0.813 59.014 58.200 0.003 0.000 0.929 507 S CB -1.261 61.949 63.200 0.016 0.000 0.769 507 S HN 0.293 nan 8.310 nan 0.000 0.529 508 S N 2.549 118.265 115.700 0.027 0.000 2.374 508 S HA -0.087 4.387 4.470 0.007 0.000 0.227 508 S C 1.568 176.193 174.600 0.042 0.000 1.037 508 S CA 1.063 59.293 58.200 0.049 0.000 1.024 508 S CB -0.928 62.289 63.200 0.027 0.000 0.861 508 S HN 0.399 nan 8.310 nan 0.000 0.456 509 L N 1.839 123.060 121.223 -0.003 0.000 2.549 509 L HA 0.054 4.398 4.340 0.007 0.000 0.230 509 L C 2.642 179.483 176.870 -0.049 0.000 1.162 509 L CA 1.186 56.007 54.840 -0.032 0.000 0.834 509 L CB -1.145 40.873 42.059 -0.068 0.000 0.947 509 L HN 0.437 nan 8.230 nan 0.000 0.452 510 Q N -2.050 117.711 119.800 -0.065 0.000 2.167 510 Q HA -0.146 4.199 4.340 0.007 0.000 0.202 510 Q C 1.244 177.050 176.000 -0.322 0.000 0.970 510 Q CA 1.354 57.038 55.803 -0.197 0.000 0.855 510 Q CB -0.009 28.564 28.738 -0.275 0.000 0.911 510 Q HN 0.530 nan 8.270 nan 0.000 0.438 511 Y N -0.633 119.662 120.300 -0.009 0.000 2.457 511 Y HA 0.113 4.668 4.550 0.007 0.000 0.263 511 Y C 0.080 175.958 175.900 -0.038 0.000 1.164 511 Y CA -0.497 57.593 58.100 -0.015 0.000 1.274 511 Y CB 0.693 39.146 38.460 -0.012 0.000 1.097 511 Y HN 0.054 nan 8.280 nan 0.000 0.523 512 L N 3.031 124.275 121.223 0.036 0.000 2.268 512 L HA 0.462 4.806 4.340 0.007 0.000 0.289 512 L C -2.646 174.171 176.870 -0.088 0.000 1.064 512 L CA -2.521 52.298 54.840 -0.035 0.000 0.824 512 L CB 0.238 42.274 42.059 -0.039 0.000 1.202 512 L HN -0.186 nan 8.230 nan 0.000 0.433 513 P HA 0.137 nan 4.420 nan 0.000 0.270 513 P C -0.988 176.090 177.300 -0.371 0.000 1.223 513 P CA 0.413 63.282 63.100 -0.384 0.000 0.785 513 P CB 0.330 31.559 31.700 -0.785 0.000 0.923 514 Y N -1.969 118.189 120.300 -0.236 0.000 2.537 514 Y HA 0.318 4.872 4.550 0.007 0.000 0.302 514 Y C 0.213 176.353 175.900 0.400 0.000 0.959 514 Y CA -0.445 57.736 58.100 0.135 0.000 0.971 514 Y CB -0.046 38.474 38.460 0.100 0.000 1.416 514 Y HN -0.008 nan 8.280 nan 0.000 0.585 515 R N 2.734 122.986 120.500 -0.413 0.000 2.582 515 R HA 0.165 4.509 4.340 0.007 0.000 0.271 515 R C -0.608 175.713 176.300 0.035 0.000 1.078 515 R CA 0.464 56.361 56.100 -0.337 0.000 1.127 515 R CB 0.040 30.084 30.300 -0.426 0.000 1.038 515 R HN 0.293 nan 8.270 nan 0.000 0.500 516 D N 0.518 120.928 120.400 0.017 0.000 2.699 516 D HA -0.249 4.395 4.640 0.007 0.000 0.239 516 D C -1.261 175.043 176.300 0.006 0.000 1.136 516 D CA 1.286 55.295 54.000 0.014 0.000 0.668 516 D CB -1.125 39.679 40.800 0.007 0.000 1.060 516 D HN 0.427 nan 8.370 nan 0.000 0.429 517 Y N 0.468 120.664 120.300 -0.174 0.000 2.406 517 Y HA 0.378 4.932 4.550 0.007 0.000 0.340 517 Y C -0.245 175.370 175.900 -0.474 0.000 0.975 517 Y CA -1.405 56.450 58.100 -0.408 0.000 1.056 517 Y CB 1.210 39.315 38.460 -0.591 0.000 1.210 517 Y HN -0.156 nan 8.280 nan 0.000 0.448 518 N N 4.773 122.859 118.700 -1.024 0.000 2.466 518 N HA 0.021 4.766 4.740 0.007 0.000 0.263 518 N C -0.344 174.836 175.510 -0.551 0.000 1.178 518 N CA 0.483 53.150 53.050 -0.638 0.000 0.983 518 N CB -0.204 37.978 38.487 -0.508 0.000 1.331 518 N HN 0.733 nan 8.380 nan 0.000 0.500 519 Y N 0.880 121.161 120.300 -0.030 0.000 2.583 519 Y HA -0.041 4.514 4.550 0.007 0.000 0.293 519 Y C 2.167 178.094 175.900 0.045 0.000 1.157 519 Y CA 0.144 58.343 58.100 0.165 0.000 1.315 519 Y CB 0.293 38.944 38.460 0.318 0.000 1.021 519 Y HN 0.469 nan 8.280 nan 0.000 0.536 520 S N 0.472 116.122 115.700 -0.083 0.000 2.370 520 S HA -0.200 4.275 4.470 0.007 0.000 0.226 520 S C 1.922 176.508 174.600 -0.024 0.000 1.033 520 S CA 1.319 59.397 58.200 -0.203 0.000 1.011 520 S CB -0.480 62.552 63.200 -0.280 0.000 0.852 520 S HN 0.449 nan 8.310 nan 0.000 0.457 521 L N 0.877 122.080 121.223 -0.034 0.000 2.217 521 L HA -0.009 4.335 4.340 0.007 0.000 0.211 521 L C 2.198 179.107 176.870 0.065 0.000 1.107 521 L CA 0.537 55.374 54.840 -0.005 0.000 0.783 521 L CB -0.540 41.486 42.059 -0.055 0.000 0.919 521 L HN 0.206 nan 8.230 nan 0.000 0.442 522 V N -1.363 118.636 119.914 0.141 0.000 2.302 522 V HA -0.077 4.047 4.120 0.007 0.000 0.243 522 V C 1.463 177.666 176.094 0.181 0.000 1.036 522 V CA 0.600 63.020 62.300 0.200 0.000 1.020 522 V CB -0.267 31.765 31.823 0.348 0.000 0.657 522 V HN 0.247 nan 8.190 nan 0.000 0.453 523 M N 0.913 120.648 119.600 0.225 0.000 2.290 523 M HA 0.154 4.638 4.480 0.007 0.000 0.356 523 M C 1.406 177.783 176.300 0.128 0.000 1.448 523 M CA 1.286 56.699 55.300 0.189 0.000 0.993 523 M CB -1.320 31.442 32.600 0.271 0.000 1.934 523 M HN 0.553 nan 8.290 nan 0.000 0.461 524 G N 2.631 111.486 108.800 0.091 0.000 2.153 524 G HA2 -0.134 3.830 3.960 0.007 0.000 0.252 524 G HA3 -0.134 3.830 3.960 0.007 0.000 0.252 524 G C 0.535 175.468 174.900 0.056 0.000 0.994 524 G CA 0.701 45.839 45.100 0.064 0.000 0.698 524 G HN 1.084 nan 8.290 nan 0.000 0.521 525 A N -2.847 120.011 122.820 0.064 0.000 1.660 525 A HA 0.468 4.792 4.320 0.007 0.000 0.204 525 A C 1.655 179.270 177.584 0.052 0.000 1.880 525 A CA 1.626 53.693 52.037 0.051 0.000 1.437 525 A CB -0.190 18.838 19.000 0.047 0.000 1.444 525 A HN 0.924 nan 8.150 nan 0.000 0.360 526 C N -0.979 118.363 119.300 0.071 0.000 3.545 526 C HA 0.609 5.073 4.460 0.007 0.000 0.368 526 C C 0.547 175.581 174.990 0.073 0.000 1.400 526 C CA -0.083 58.976 59.018 0.069 0.000 1.848 526 C CB -0.608 27.180 27.740 0.081 0.000 2.576 526 C HN 0.694 nan 8.230 nan 0.000 0.683 527 C N 0.816 120.166 119.300 0.084 0.000 3.307 527 C HA 0.616 5.081 4.460 0.007 0.000 0.333 527 C C -1.939 173.091 174.990 0.066 0.000 1.291 527 C CA -0.223 58.840 59.018 0.075 0.000 1.273 527 C CB 1.156 28.953 27.740 0.095 0.000 1.580 527 C HN 0.512 nan 8.230 nan 0.000 0.481 528 E N 1.545 121.771 120.200 0.044 0.000 2.378 528 E HA 0.548 4.902 4.350 0.007 0.000 0.265 528 E C -0.361 176.247 176.600 0.012 0.000 0.932 528 E CA -0.428 55.988 56.400 0.027 0.000 0.795 528 E CB 0.624 30.335 29.700 0.018 0.000 1.296 528 E HN 0.601 nan 8.360 nan 0.000 0.438 529 N N -0.715 117.981 118.700 -0.007 0.000 2.716 529 N HA -0.147 4.597 4.740 0.007 0.000 0.250 529 N C -0.961 174.531 175.510 -0.029 0.000 1.033 529 N CA 0.461 53.497 53.050 -0.024 0.000 0.727 529 N CB -1.698 36.778 38.487 -0.019 0.000 0.950 529 N HN 0.203 nan 8.380 nan 0.000 0.541 530 V N 1.161 121.056 119.914 -0.032 0.000 2.540 530 V HA 0.012 4.137 4.120 0.007 0.000 0.297 530 V C 1.887 177.932 176.094 -0.082 0.000 1.024 530 V CA 0.493 62.774 62.300 -0.031 0.000 1.105 530 V CB 0.423 32.232 31.823 -0.024 0.000 0.938 530 V HN 0.421 nan 8.190 nan 0.000 0.482 531 I N 1.592 122.132 120.570 -0.050 0.000 4.147 531 I HA 0.762 4.936 4.170 0.007 0.000 0.329 531 I C 0.678 176.764 176.117 -0.050 0.000 1.424 531 I CA 0.273 61.518 61.300 -0.091 0.000 1.127 531 I CB 0.434 38.383 38.000 -0.085 0.000 1.128 531 I HN 0.745 nan 8.210 nan 0.000 0.417 532 G N 1.623 110.464 108.800 0.067 0.000 2.291 532 G HA2 0.163 4.127 3.960 0.007 0.000 0.249 532 G HA3 0.163 4.127 3.960 0.007 0.000 0.249 532 G C -1.822 173.172 174.900 0.156 0.000 1.340 532 G CA -0.243 44.950 45.100 0.155 0.000 1.017 532 G HN 0.453 nan 8.290 nan 0.000 0.470 533 Y N -2.411 117.901 120.300 0.019 0.000 2.571 533 Y HA 0.868 5.422 4.550 0.007 0.000 0.341 533 Y C -0.605 175.267 175.900 -0.047 0.000 1.076 533 Y CA -1.900 56.138 58.100 -0.104 0.000 1.029 533 Y CB 1.900 40.135 38.460 -0.375 0.000 1.308 533 Y HN 0.812 nan 8.280 nan 0.000 0.461 534 M N 4.134 123.824 119.600 0.151 0.000 2.101 534 M HA 0.611 5.095 4.480 0.007 0.000 0.340 534 M C -3.005 173.396 176.300 0.169 0.000 1.057 534 M CA -2.780 52.581 55.300 0.102 0.000 0.984 534 M CB 0.914 33.550 32.600 0.059 0.000 1.560 534 M HN 0.501 nan 8.290 nan 0.000 0.435 535 P HA 0.344 nan 4.420 nan 0.000 0.282 535 P C -1.241 176.115 177.300 0.094 0.000 1.262 535 P CA -0.227 62.974 63.100 0.167 0.000 0.773 535 P CB 0.376 32.185 31.700 0.183 0.000 0.879 536 I N 5.102 125.716 120.570 0.074 0.000 2.362 536 I HA 0.293 4.468 4.170 0.007 0.000 0.289 536 I C -2.145 174.000 176.117 0.046 0.000 0.994 536 I CA -3.111 58.220 61.300 0.053 0.000 1.158 536 I CB 0.915 38.943 38.000 0.046 0.000 1.315 536 I HN 0.146 nan 8.210 nan 0.000 0.451 537 P HA 0.073 nan 4.420 nan 0.000 0.264 537 P C -0.514 176.805 177.300 0.031 0.000 1.183 537 P CA 0.060 63.181 63.100 0.035 0.000 0.763 537 P CB 0.594 32.312 31.700 0.029 0.000 0.807 538 V N 3.674 123.605 119.914 0.029 0.000 2.384 538 V HA 0.633 4.757 4.120 0.007 0.000 0.287 538 V C 0.782 176.891 176.094 0.024 0.000 1.020 538 V CA -0.221 62.095 62.300 0.026 0.000 0.850 538 V CB 1.439 33.277 31.823 0.024 0.000 0.987 538 V HN 0.754 nan 8.190 nan 0.000 0.436 539 G N 2.640 111.454 108.800 0.024 0.000 2.537 539 G HA2 0.667 4.631 3.960 0.007 0.000 0.323 539 G HA3 0.667 4.631 3.960 0.007 0.000 0.323 539 G C -1.364 173.550 174.900 0.024 0.000 1.207 539 G CA -0.694 44.420 45.100 0.023 0.000 0.976 539 G HN 0.629 nan 8.290 nan 0.000 0.487 540 V N -0.259 119.670 119.914 0.024 0.000 2.604 540 V HA 0.805 4.930 4.120 0.007 0.000 0.305 540 V C -0.338 175.774 176.094 0.029 0.000 1.043 540 V CA -0.477 61.839 62.300 0.028 0.000 0.888 540 V CB 1.439 33.279 31.823 0.028 0.000 0.995 540 V HN 1.312 nan 8.190 nan 0.000 0.429 541 A N 4.527 127.367 122.820 0.033 0.000 2.330 541 A HA 1.041 5.366 4.320 0.007 0.000 0.313 541 A C 0.094 177.704 177.584 0.044 0.000 1.124 541 A CA 0.208 52.265 52.037 0.034 0.000 0.774 541 A CB 1.381 20.399 19.000 0.031 0.000 1.198 541 A HN 2.127 nan 8.150 nan 0.000 0.465 542 G N 1.616 110.440 108.800 0.041 0.000 2.341 542 G HA2 0.497 4.461 3.960 0.007 0.000 0.293 542 G HA3 0.497 4.461 3.960 0.007 0.000 0.293 542 G C -3.406 171.514 174.900 0.033 0.000 1.298 542 G CA -0.397 44.731 45.100 0.047 0.000 0.868 542 G HN 0.702 nan 8.290 nan 0.000 0.540 543 P HA 0.456 nan 4.420 nan 0.000 0.275 543 P C -0.781 176.553 177.300 0.057 0.000 1.228 543 P CA -0.309 62.814 63.100 0.039 0.000 0.786 543 P CB 1.797 33.503 31.700 0.010 0.000 0.927 544 L N 4.322 125.606 121.223 0.102 0.000 2.262 544 L HA 0.296 4.641 4.340 0.007 0.000 0.288 544 L C -0.655 176.298 176.870 0.138 0.000 1.035 544 L CA -0.455 54.460 54.840 0.125 0.000 0.820 544 L CB -0.035 42.124 42.059 0.167 0.000 1.204 544 L HN 0.347 nan 8.230 nan 0.000 0.424 545 C N 6.372 125.722 119.300 0.083 0.000 2.289 545 C HA 0.545 5.010 4.460 0.007 0.000 0.340 545 C C -0.030 175.016 174.990 0.094 0.000 1.152 545 C CA -0.640 58.414 59.018 0.059 0.000 1.650 545 C CB -0.990 26.767 27.740 0.028 0.000 2.203 545 C HN 0.695 nan 8.230 nan 0.000 0.511 546 L N 4.296 125.610 121.223 0.152 0.000 2.409 546 L HA 0.473 4.818 4.340 0.007 0.000 0.272 546 L C -0.133 176.838 176.870 0.168 0.000 0.980 546 L CA 0.523 55.470 54.840 0.178 0.000 0.826 546 L CB 0.944 43.159 42.059 0.260 0.000 1.268 546 L HN 0.684 nan 8.230 nan 0.000 0.407 547 D N 4.037 124.500 120.400 0.105 0.000 2.708 547 D HA -0.250 4.394 4.640 0.007 0.000 0.236 547 D C 0.214 176.548 176.300 0.056 0.000 1.146 547 D CA 1.289 55.339 54.000 0.083 0.000 0.662 547 D CB -0.520 40.342 40.800 0.103 0.000 1.059 547 D HN 0.971 nan 8.370 nan 0.000 0.428 548 E N -2.200 118.020 120.200 0.032 0.000 2.971 548 E HA -0.270 4.085 4.350 0.007 0.000 0.278 548 E C 0.125 176.701 176.600 -0.040 0.000 1.009 548 E CA 1.235 57.635 56.400 0.000 0.000 0.862 548 E CB -0.553 29.149 29.700 0.003 0.000 1.436 548 E HN 0.506 nan 8.360 nan 0.000 0.434 549 K N -0.032 120.327 120.400 -0.068 0.000 2.395 549 K HA 0.517 4.841 4.320 0.007 0.000 0.245 549 K C -0.655 175.758 176.600 -0.312 0.000 1.017 549 K CA -0.740 55.405 56.287 -0.236 0.000 0.852 549 K CB 1.716 34.008 32.500 -0.347 0.000 1.311 549 K HN -0.050 nan 8.250 nan 0.000 0.452 550 E N 1.305 121.222 120.200 -0.472 0.000 2.199 550 E HA 0.330 4.685 4.350 0.007 0.000 0.265 550 E C -1.366 174.932 176.600 -0.504 0.000 0.882 550 E CA -0.488 55.715 56.400 -0.329 0.000 0.759 550 E CB 1.326 30.928 29.700 -0.164 0.000 1.148 550 E HN 0.255 nan 8.360 nan 0.000 0.412 551 F N 1.382 121.334 119.950 0.004 0.000 2.508 551 F HA 0.279 4.811 4.527 0.008 0.000 0.325 551 F C 0.378 176.180 175.800 0.004 0.000 1.090 551 F CA -0.991 57.011 58.000 0.004 0.000 0.945 551 F CB 1.710 40.713 39.000 0.005 0.000 1.156 551 F HN 0.111 nan 8.300 nan 0.000 0.463 552 Q N 3.075 122.989 119.800 0.191 0.000 2.400 552 Q HA 0.344 4.689 4.340 0.007 0.000 0.255 552 Q C -0.849 175.218 176.000 0.111 0.000 1.008 552 Q CA -0.507 55.361 55.803 0.109 0.000 0.841 552 Q CB 1.887 30.665 28.738 0.066 0.000 1.220 552 Q HN 0.391 nan 8.270 nan 0.000 0.474 553 V N 5.720 125.688 119.914 0.090 0.000 2.408 553 V HA 0.243 4.367 4.120 0.007 0.000 0.267 553 V C -1.895 174.224 176.094 0.041 0.000 1.047 553 V CA -1.494 60.842 62.300 0.059 0.000 0.937 553 V CB 0.794 32.643 31.823 0.043 0.000 0.999 553 V HN 0.511 nan 8.190 nan 0.000 0.472 554 P HA 0.371 nan 4.420 nan 0.000 0.281 554 P C -0.921 176.396 177.300 0.028 0.000 1.252 554 P CA -0.314 62.803 63.100 0.029 0.000 0.778 554 P CB 0.973 32.689 31.700 0.026 0.000 0.895 555 M N 2.618 122.234 119.600 0.027 0.000 2.106 555 M HA 0.444 4.928 4.480 0.007 0.000 0.288 555 M C -0.412 175.904 176.300 0.027 0.000 0.941 555 M CA -0.640 54.675 55.300 0.026 0.000 0.934 555 M CB 2.454 35.066 32.600 0.020 0.000 1.551 555 M HN 0.279 nan 8.290 nan 0.000 0.437 556 A N 2.629 125.468 122.820 0.032 0.000 2.279 556 A HA 0.736 5.060 4.320 0.007 0.000 0.306 556 A C -0.151 177.451 177.584 0.029 0.000 1.300 556 A CA -0.184 51.872 52.037 0.032 0.000 0.925 556 A CB 0.505 19.528 19.000 0.038 0.000 1.152 556 A HN 0.746 nan 8.150 nan 0.000 0.544 557 T N 0.175 114.744 114.554 0.027 0.000 2.821 557 T HA 0.550 4.905 4.350 0.007 0.000 0.306 557 T C 0.481 175.195 174.700 0.023 0.000 1.313 557 T CA 0.367 62.481 62.100 0.023 0.000 1.012 557 T CB 1.401 70.281 68.868 0.020 0.000 1.298 557 T HN 0.970 nan 8.240 nan 0.000 0.502 558 T N -0.888 113.678 114.554 0.020 0.000 3.145 558 T HA 0.384 4.739 4.350 0.007 0.000 0.281 558 T C 0.216 174.925 174.700 0.015 0.000 1.003 558 T CA -0.311 61.799 62.100 0.017 0.000 0.901 558 T CB -0.009 68.868 68.868 0.016 0.000 1.112 558 T HN 0.562 nan 8.240 nan 0.000 0.535 559 E N 1.577 121.787 120.200 0.017 0.000 2.089 559 E HA 0.504 4.858 4.350 0.007 0.000 0.284 559 E C 0.529 177.141 176.600 0.019 0.000 1.023 559 E CA -0.745 55.666 56.400 0.018 0.000 0.819 559 E CB 0.505 30.220 29.700 0.024 0.000 1.076 559 E HN 0.496 nan 8.360 nan 0.000 0.396 560 G N 2.571 111.379 108.800 0.013 0.000 2.414 560 G HA2 0.042 4.006 3.960 0.007 0.000 0.236 560 G HA3 0.042 4.006 3.960 0.007 0.000 0.236 560 G C 0.554 175.463 174.900 0.014 0.000 1.293 560 G CA -0.018 45.090 45.100 0.012 0.000 0.869 560 G HN 0.941 nan 8.290 nan 0.000 0.556 561 C N 0.947 120.257 119.300 0.016 0.000 5.189 561 C HA -0.188 4.276 4.460 0.007 0.000 0.253 561 C C 2.319 177.327 174.990 0.030 0.000 1.601 561 C CA 0.563 59.591 59.018 0.017 0.000 1.533 561 C CB -2.090 25.656 27.740 0.009 0.000 2.164 561 C HN 0.855 nan 8.230 nan 0.000 0.604 562 L N 1.481 122.727 121.223 0.038 0.000 1.994 562 L HA -0.037 4.307 4.340 0.007 0.000 0.208 562 L C 2.285 179.187 176.870 0.054 0.000 1.071 562 L CA 2.662 57.539 54.840 0.061 0.000 0.745 562 L CB -0.644 41.450 42.059 0.058 0.000 0.892 562 L HN 0.322 nan 8.230 nan 0.000 0.431 563 V N 0.222 120.158 119.914 0.037 0.000 2.343 563 V HA -0.278 3.847 4.120 0.007 0.000 0.247 563 V C 2.822 178.935 176.094 0.031 0.000 1.051 563 V CA 1.619 63.937 62.300 0.031 0.000 1.036 563 V CB -1.486 30.352 31.823 0.026 0.000 0.654 563 V HN 0.614 nan 8.190 nan 0.000 0.451 564 A N -0.654 122.183 122.820 0.028 0.000 1.877 564 A HA -0.255 4.070 4.320 0.007 0.000 0.216 564 A C 2.569 180.170 177.584 0.028 0.000 1.186 564 A CA 2.376 54.427 52.037 0.024 0.000 0.620 564 A CB -0.878 18.133 19.000 0.018 0.000 0.822 564 A HN 0.471 nan 8.150 nan 0.000 0.443 565 S N -1.134 114.587 115.700 0.035 0.000 2.368 565 S HA -0.136 4.338 4.470 0.007 0.000 0.225 565 S C 2.067 176.699 174.600 0.054 0.000 1.030 565 S CA 2.143 60.368 58.200 0.041 0.000 0.999 565 S CB -0.576 62.651 63.200 0.046 0.000 0.844 565 S HN 0.636 nan 8.310 nan 0.000 0.459 566 T N 1.768 116.360 114.554 0.062 0.000 2.788 566 T HA -0.063 4.291 4.350 0.007 0.000 0.268 566 T C 1.738 176.460 174.700 0.038 0.000 1.044 566 T CA 1.490 63.622 62.100 0.053 0.000 1.139 566 T CB -0.616 68.274 68.868 0.037 0.000 0.867 566 T HN 0.463 nan 8.240 nan 0.000 0.454 567 N N 1.010 119.730 118.700 0.033 0.000 2.120 567 N HA -0.074 4.670 4.740 0.007 0.000 0.188 567 N C 1.918 177.444 175.510 0.026 0.000 1.024 567 N CA 1.120 54.187 53.050 0.029 0.000 0.852 567 N CB -0.169 38.334 38.487 0.025 0.000 1.003 567 N HN 0.291 nan 8.380 nan 0.000 0.424 568 R N -0.499 120.016 120.500 0.025 0.000 2.105 568 R HA -0.078 4.267 4.340 0.007 0.000 0.239 568 R C 2.076 178.389 176.300 0.022 0.000 1.135 568 R CA 1.686 57.799 56.100 0.021 0.000 0.967 568 R CB -0.684 29.628 30.300 0.019 0.000 0.861 568 R HN 0.330 nan 8.270 nan 0.000 0.442 569 G N -0.020 108.797 108.800 0.028 0.000 2.418 569 G HA2 -0.262 3.703 3.960 0.007 0.000 0.217 569 G HA3 -0.262 3.703 3.960 0.007 0.000 0.217 569 G C 1.534 176.448 174.900 0.024 0.000 1.158 569 G CA 0.884 46.000 45.100 0.027 0.000 0.771 569 G HN 0.431 nan 8.290 nan 0.000 0.545 570 C N -0.017 119.299 119.300 0.027 0.000 2.429 570 C HA 0.024 4.489 4.460 0.007 0.000 0.277 570 C C 2.849 177.854 174.990 0.025 0.000 1.262 570 C CA 0.975 60.011 59.018 0.029 0.000 1.733 570 C CB -0.708 27.053 27.740 0.035 0.000 2.010 570 C HN 0.525 nan 8.230 nan 0.000 0.483 571 R N 1.889 122.402 120.500 0.021 0.000 2.083 571 R HA -0.083 4.262 4.340 0.007 0.000 0.237 571 R C 2.153 178.462 176.300 0.015 0.000 1.137 571 R CA 2.250 58.360 56.100 0.017 0.000 0.951 571 R CB -0.844 29.465 30.300 0.015 0.000 0.851 571 R HN 0.421 nan 8.270 nan 0.000 0.434 572 A N 0.303 123.132 122.820 0.015 0.000 1.940 572 A HA -0.106 4.218 4.320 0.007 0.000 0.219 572 A C 2.322 179.913 177.584 0.012 0.000 1.176 572 A CA 1.718 53.762 52.037 0.012 0.000 0.631 572 A CB -0.597 18.410 19.000 0.011 0.000 0.814 572 A HN 0.406 nan 8.150 nan 0.000 0.446 573 I N -0.601 119.977 120.570 0.013 0.000 2.286 573 I HA -0.151 4.023 4.170 0.007 0.000 0.245 573 I C 2.717 178.844 176.117 0.017 0.000 1.104 573 I CA 1.018 62.326 61.300 0.013 0.000 1.397 573 I CB -0.628 37.381 38.000 0.015 0.000 1.072 573 I HN 0.392 nan 8.210 nan 0.000 0.417 574 G N 1.111 109.922 108.800 0.018 0.000 2.418 574 G HA2 -0.194 3.771 3.960 0.007 0.000 0.217 574 G HA3 -0.194 3.771 3.960 0.007 0.000 0.217 574 G C 1.665 176.572 174.900 0.013 0.000 1.158 574 G CA 0.449 45.559 45.100 0.016 0.000 0.771 574 G HN 0.279 nan 8.290 nan 0.000 0.545 575 L N 0.834 122.064 121.223 0.012 0.000 2.465 575 L HA 0.087 4.431 4.340 0.007 0.000 0.224 575 L C 2.643 179.521 176.870 0.013 0.000 1.145 575 L CA 0.536 55.383 54.840 0.011 0.000 0.834 575 L CB -0.070 41.996 42.059 0.011 0.000 0.944 575 L HN 0.343 nan 8.230 nan 0.000 0.451 576 G N -1.477 107.332 108.800 0.015 0.000 3.088 576 G HA2 0.307 4.272 3.960 0.007 0.000 0.217 576 G HA3 0.307 4.272 3.960 0.007 0.000 0.217 576 G C 1.151 176.064 174.900 0.020 0.000 1.159 576 G CA 0.460 45.570 45.100 0.018 0.000 0.760 576 G HN 0.425 nan 8.290 nan 0.000 0.550 577 G N -1.322 107.489 108.800 0.018 0.000 2.144 577 G HA2 0.318 4.283 3.960 0.007 0.000 0.218 577 G HA3 0.318 4.283 3.960 0.007 0.000 0.218 577 G C 0.900 175.812 174.900 0.021 0.000 0.988 577 G CA 0.441 45.553 45.100 0.019 0.000 0.659 577 G HN 2.064 nan 8.290 nan 0.000 0.522 578 G N -1.202 107.611 108.800 0.022 0.000 2.795 578 G HA2 0.463 4.427 3.960 0.007 0.000 0.664 578 G HA3 0.463 4.427 3.960 0.007 0.000 0.664 578 G C 0.122 175.039 174.900 0.029 0.000 1.381 578 G CA 0.778 45.894 45.100 0.027 0.000 0.853 578 G HN 2.249 nan 8.290 nan 0.000 0.545 579 A N -0.224 122.617 122.820 0.036 0.000 2.337 579 A HA 0.956 5.281 4.320 0.007 0.000 0.331 579 A C 0.316 177.925 177.584 0.042 0.000 1.137 579 A CA 0.507 52.562 52.037 0.031 0.000 0.807 579 A CB 1.666 20.680 19.000 0.023 0.000 1.250 579 A HN 1.912 nan 8.150 nan 0.000 0.468 580 S N 0.311 116.034 115.700 0.038 0.000 2.532 580 S HA 0.799 5.274 4.470 0.007 0.000 0.301 580 S C -0.228 174.394 174.600 0.036 0.000 1.083 580 S CA -0.328 57.898 58.200 0.044 0.000 1.025 580 S CB 1.548 64.776 63.200 0.048 0.000 1.056 580 S HN 1.389 nan 8.310 nan 0.000 0.494 581 S N 2.136 117.858 115.700 0.036 0.000 2.588 581 S HA 0.817 5.292 4.470 0.007 0.000 0.275 581 S C -1.542 173.072 174.600 0.023 0.000 1.130 581 S CA -1.100 57.115 58.200 0.024 0.000 0.855 581 S CB 1.578 64.788 63.200 0.016 0.000 1.116 581 S HN 0.521 nan 8.310 nan 0.000 0.472 582 R N 0.850 121.358 120.500 0.014 0.000 2.604 582 R HA 0.520 4.864 4.340 0.007 0.000 0.281 582 R C -1.587 174.715 176.300 0.002 0.000 1.020 582 R CA -0.705 55.401 56.100 0.011 0.000 0.899 582 R CB 1.898 32.204 30.300 0.010 0.000 1.205 582 R HN 0.624 nan 8.270 nan 0.000 0.450 583 V N 4.992 124.908 119.914 0.002 0.000 2.406 583 V HA 0.188 4.312 4.120 0.007 0.000 0.272 583 V C 1.549 177.639 176.094 -0.006 0.000 1.043 583 V CA -0.079 62.220 62.300 -0.002 0.000 0.915 583 V CB 1.078 32.902 31.823 0.001 0.000 0.988 583 V HN 0.625 nan 8.190 nan 0.000 0.466 584 L N 4.011 125.226 121.223 -0.014 0.000 2.354 584 L HA 0.510 4.854 4.340 0.007 0.000 0.212 584 L C 0.902 177.758 176.870 -0.023 0.000 1.091 584 L CA 0.814 55.640 54.840 -0.023 0.000 0.828 584 L CB -0.017 42.020 42.059 -0.037 0.000 0.973 584 L HN 0.735 nan 8.230 nan 0.000 0.461 585 A N -0.710 122.099 122.820 -0.019 0.000 2.605 585 A HA 0.585 4.910 4.320 0.007 0.000 0.294 585 A C -1.948 175.635 177.584 -0.003 0.000 1.062 585 A CA -0.424 51.604 52.037 -0.015 0.000 0.682 585 A CB 1.721 20.705 19.000 -0.027 0.000 1.278 585 A HN -0.036 nan 8.150 nan 0.000 0.410 586 D N -0.023 120.380 120.400 0.006 0.000 2.616 586 D HA 0.575 5.219 4.640 0.007 0.000 0.238 586 D C -0.492 175.824 176.300 0.027 0.000 1.354 586 D CA 0.817 54.828 54.000 0.017 0.000 0.970 586 D CB 1.496 42.308 40.800 0.020 0.000 1.369 586 D HN 1.428 nan 8.370 nan 0.000 0.585 587 G N 2.565 111.385 108.800 0.034 0.000 1.984 587 G HA2 0.373 4.338 3.960 0.007 0.000 0.313 587 G HA3 0.373 4.338 3.960 0.007 0.000 0.313 587 G C -0.917 174.018 174.900 0.058 0.000 1.632 587 G CA -0.896 44.232 45.100 0.048 0.000 0.963 587 G HN 0.364 nan 8.290 nan 0.000 0.595 588 M N 2.447 122.093 119.600 0.077 0.000 2.241 588 M HA 0.738 5.223 4.480 0.007 0.000 0.335 588 M C 0.811 177.178 176.300 0.112 0.000 1.122 588 M CA -0.214 55.139 55.300 0.088 0.000 1.164 588 M CB 0.903 33.558 32.600 0.092 0.000 1.459 588 M HN 0.849 nan 8.290 nan 0.000 0.461 589 T N 1.369 115.991 114.554 0.113 0.000 2.907 589 T HA 0.890 5.244 4.350 0.007 0.000 0.290 589 T C -1.082 173.718 174.700 0.166 0.000 1.066 589 T CA -1.006 61.180 62.100 0.143 0.000 1.012 589 T CB 1.674 70.601 68.868 0.099 0.000 1.184 589 T HN 0.765 nan 8.240 nan 0.000 0.522 590 R N -0.286 120.351 120.500 0.227 0.000 2.515 590 R HA 0.633 4.977 4.340 0.007 0.000 0.278 590 R C -0.662 175.827 176.300 0.315 0.000 1.107 590 R CA -0.359 55.877 56.100 0.226 0.000 0.945 590 R CB 1.528 31.945 30.300 0.195 0.000 1.219 590 R HN 1.166 nan 8.270 nan 0.000 0.434 591 G N 5.501 114.470 108.800 0.282 0.000 3.678 591 G HA2 0.360 4.324 3.960 0.007 0.000 0.344 591 G HA3 0.360 4.324 3.960 0.007 0.000 0.344 591 G C -2.506 172.607 174.900 0.355 0.000 1.450 591 G CA -1.238 44.089 45.100 0.378 0.000 1.078 591 G HN 0.465 nan 8.290 nan 0.000 0.474 592 P HA 0.194 nan 4.420 nan 0.000 0.272 592 P C -0.264 177.117 177.300 0.134 0.000 1.230 592 P CA -0.219 63.004 63.100 0.206 0.000 0.788 592 P CB 2.342 34.156 31.700 0.189 0.000 0.949 593 V N 3.026 122.948 119.914 0.013 0.000 2.448 593 V HA 0.454 4.579 4.120 0.007 0.000 0.295 593 V C -0.235 175.746 176.094 -0.188 0.000 1.025 593 V CA -0.694 61.452 62.300 -0.257 0.000 0.859 593 V CB 1.316 32.946 31.823 -0.321 0.000 0.988 593 V HN 0.457 nan 8.190 nan 0.000 0.431 594 V N 4.840 124.617 119.914 -0.227 0.000 3.046 594 V HA 0.864 4.989 4.120 0.007 0.000 0.316 594 V C -0.671 175.326 176.094 -0.163 0.000 1.104 594 V CA -1.082 61.143 62.300 -0.126 0.000 1.006 594 V CB 2.075 33.870 31.823 -0.047 0.000 1.058 594 V HN 1.069 nan 8.190 nan 0.000 0.440 595 R N 2.207 122.651 120.500 -0.093 0.000 2.686 595 R HA 0.874 5.219 4.340 0.007 0.000 0.283 595 R C -1.673 174.599 176.300 -0.047 0.000 0.978 595 R CA -0.789 55.260 56.100 -0.084 0.000 0.897 595 R CB 1.772 32.031 30.300 -0.070 0.000 1.192 595 R HN 0.636 nan 8.270 nan 0.000 0.457 596 L N 2.114 123.306 121.223 -0.052 0.000 2.313 596 L HA 0.525 4.869 4.340 0.007 0.000 0.268 596 L C -1.697 175.161 176.870 -0.019 0.000 1.010 596 L CA -2.335 52.485 54.840 -0.033 0.000 0.814 596 L CB 2.014 44.037 42.059 -0.060 0.000 1.304 596 L HN 0.481 nan 8.230 nan 0.000 0.441 597 P HA -0.070 nan 4.420 nan 0.000 0.215 597 P C -0.292 177.005 177.300 -0.004 0.000 1.153 597 P CA 1.287 64.387 63.100 -0.000 0.000 0.853 597 P CB 0.277 31.982 31.700 0.007 0.000 0.788 598 R N -2.546 117.950 120.500 -0.007 0.000 2.837 598 R HA 0.546 4.890 4.340 0.007 0.000 0.271 598 R C 0.872 177.164 176.300 -0.014 0.000 0.993 598 R CA -0.554 55.542 56.100 -0.006 0.000 0.931 598 R CB 0.651 30.951 30.300 0.001 0.000 1.206 598 R HN -0.147 nan 8.270 nan 0.000 0.474 599 A N 0.448 123.262 122.820 -0.010 0.000 1.972 599 A HA -0.137 4.187 4.320 0.007 0.000 0.219 599 A C 1.785 179.362 177.584 -0.013 0.000 1.169 599 A CA 1.618 53.647 52.037 -0.013 0.000 0.635 599 A CB -0.613 18.385 19.000 -0.004 0.000 0.810 599 A HN 0.722 nan 8.150 nan 0.000 0.446 600 C N -0.258 119.039 119.300 -0.005 0.000 2.432 600 C HA -0.064 4.401 4.460 0.007 0.000 0.280 600 C C 2.191 177.178 174.990 -0.005 0.000 1.353 600 C CA 0.921 59.939 59.018 0.001 0.000 1.766 600 C CB -0.989 26.757 27.740 0.009 0.000 1.924 600 C HN 0.597 nan 8.230 nan 0.000 0.509 601 D N 0.981 121.372 120.400 -0.015 0.000 2.137 601 D HA -0.070 4.575 4.640 0.007 0.000 0.202 601 D C 2.311 178.552 176.300 -0.099 0.000 0.970 601 D CA 1.709 55.691 54.000 -0.030 0.000 0.837 601 D CB -0.547 40.244 40.800 -0.014 0.000 0.981 601 D HN 0.600 nan 8.370 nan 0.000 0.475 602 S N 1.336 116.981 115.700 -0.091 0.000 2.382 602 S HA -0.084 4.390 4.470 0.007 0.000 0.228 602 S C 2.234 176.771 174.600 -0.104 0.000 1.027 602 S CA 1.142 59.268 58.200 -0.122 0.000 0.991 602 S CB -0.321 62.826 63.200 -0.089 0.000 0.823 602 S HN 0.222 nan 8.310 nan 0.000 0.469 603 A N 1.789 124.575 122.820 -0.056 0.000 1.933 603 A HA -0.112 4.212 4.320 0.007 0.000 0.218 603 A C 2.207 179.778 177.584 -0.021 0.000 1.175 603 A CA 1.608 53.629 52.037 -0.026 0.000 0.628 603 A CB -0.811 18.186 19.000 -0.004 0.000 0.814 603 A HN 0.712 nan 8.150 nan 0.000 0.444 604 E N -0.194 119.986 120.200 -0.033 0.000 2.106 604 E HA -0.113 4.241 4.350 0.007 0.000 0.192 604 E C 1.803 178.365 176.600 -0.063 0.000 0.984 604 E CA 1.312 57.717 56.400 0.008 0.000 0.806 604 E CB -0.077 29.656 29.700 0.055 0.000 0.750 604 E HN 0.334 nan 8.360 nan 0.000 0.458 605 V N 1.630 121.348 119.914 -0.327 0.000 2.427 605 V HA -0.229 3.895 4.120 0.007 0.000 0.248 605 V C 2.504 178.542 176.094 -0.093 0.000 1.051 605 V CA 1.931 63.903 62.300 -0.547 0.000 1.048 605 V CB -0.515 30.860 31.823 -0.746 0.000 0.666 605 V HN 0.261 nan 8.190 nan 0.000 0.456 606 K N 0.466 120.835 120.400 -0.052 0.000 2.026 606 K HA -0.184 4.140 4.320 0.007 0.000 0.208 606 K C 2.211 178.853 176.600 0.071 0.000 1.048 606 K CA 1.650 57.949 56.287 0.019 0.000 0.929 606 K CB -0.321 32.184 32.500 0.008 0.000 0.713 606 K HN 0.421 nan 8.250 nan 0.000 0.439 607 A N 0.259 123.127 122.820 0.081 0.000 1.933 607 A HA -0.191 4.133 4.320 0.007 0.000 0.218 607 A C 1.887 179.566 177.584 0.158 0.000 1.175 607 A CA 1.377 53.473 52.037 0.099 0.000 0.628 607 A CB -0.916 18.142 19.000 0.097 0.000 0.814 607 A HN 0.725 nan 8.150 nan 0.000 0.444 608 W N 0.374 121.690 121.300 0.028 0.000 2.409 608 W HA -0.038 4.625 4.660 0.006 0.000 0.299 608 W C 1.611 178.153 176.519 0.038 0.000 1.203 608 W CA 1.496 58.882 57.345 0.068 0.000 1.298 608 W CB -0.187 29.389 29.460 0.193 0.000 1.127 608 W HN 0.221 nan 8.180 nan 0.000 0.528 609 L N 0.556 121.962 121.223 0.305 0.000 2.265 609 L HA -0.166 4.178 4.340 0.007 0.000 0.215 609 L C 1.663 178.531 176.870 -0.002 0.000 1.117 609 L CA 1.369 56.291 54.840 0.137 0.000 0.782 609 L CB -0.556 41.608 42.059 0.175 0.000 0.914 609 L HN 0.036 nan 8.230 nan 0.000 0.441 610 E N -0.863 119.328 120.200 -0.015 0.000 2.479 610 E HA 0.002 4.356 4.350 0.007 0.000 0.193 610 E C 0.622 177.164 176.600 -0.096 0.000 1.049 610 E CA 0.008 56.375 56.400 -0.054 0.000 0.870 610 E CB 0.241 29.923 29.700 -0.031 0.000 0.944 610 E HN 0.434 nan 8.360 nan 0.000 0.492 611 T N -1.620 112.842 114.554 -0.152 0.000 2.913 611 T HA 0.123 4.478 4.350 0.007 0.000 0.287 611 T C 1.498 176.096 174.700 -0.169 0.000 1.008 611 T CA -0.293 61.705 62.100 -0.170 0.000 1.067 611 T CB 1.771 70.496 68.868 -0.238 0.000 0.996 611 T HN -0.010 nan 8.240 nan 0.000 0.513 612 S N 1.025 116.655 115.700 -0.118 0.000 2.382 612 S HA -0.192 4.283 4.470 0.007 0.000 0.228 612 S C 1.769 176.322 174.600 -0.079 0.000 1.027 612 S CA 0.974 59.135 58.200 -0.066 0.000 0.991 612 S CB -0.609 62.562 63.200 -0.049 0.000 0.823 612 S HN 0.892 nan 8.310 nan 0.000 0.469 613 E N 2.014 122.116 120.200 -0.162 0.000 2.072 613 E HA -0.038 4.316 4.350 0.007 0.000 0.191 613 E C 2.256 178.620 176.600 -0.394 0.000 0.985 613 E CA 1.237 57.519 56.400 -0.198 0.000 0.801 613 E CB -1.275 28.331 29.700 -0.156 0.000 0.750 613 E HN 0.579 nan 8.360 nan 0.000 0.452 614 G N 0.835 109.184 108.800 -0.751 0.000 2.422 614 G HA2 -0.278 3.686 3.960 0.007 0.000 0.218 614 G HA3 -0.278 3.686 3.960 0.007 0.000 0.218 614 G C 1.375 175.884 174.900 -0.652 0.000 1.146 614 G CA 0.779 45.027 45.100 -1.419 0.000 0.769 614 G HN 0.316 nan 8.290 nan 0.000 0.547 615 F N 2.348 122.044 119.950 -0.422 0.000 2.146 615 F HA 0.177 4.708 4.527 0.007 0.000 0.298 615 F C 2.743 178.469 175.800 -0.123 0.000 1.096 615 F CA 1.109 58.982 58.000 -0.212 0.000 1.275 615 F CB -0.272 38.627 39.000 -0.168 0.000 1.008 615 F HN 0.219 nan 8.300 nan 0.000 0.480 616 A N 0.371 123.103 122.820 -0.146 0.000 1.908 616 A HA -0.190 4.135 4.320 0.007 0.000 0.218 616 A C 2.338 179.830 177.584 -0.153 0.000 1.181 616 A CA 2.627 54.579 52.037 -0.142 0.000 0.627 616 A CB -1.700 17.280 19.000 -0.034 0.000 0.818 616 A HN 0.511 nan 8.150 nan 0.000 0.445 617 V N -2.117 117.725 119.914 -0.119 0.000 2.453 617 V HA -0.141 3.983 4.120 0.007 0.000 0.247 617 V C 2.117 178.236 176.094 0.042 0.000 1.048 617 V CA 1.605 63.913 62.300 0.014 0.000 1.049 617 V CB -0.825 31.077 31.823 0.132 0.000 0.672 617 V HN 0.389 nan 8.190 nan 0.000 0.457 618 I N 0.917 121.475 120.570 -0.021 0.000 2.252 618 I HA -0.167 4.008 4.170 0.007 0.000 0.245 618 I C 2.601 178.715 176.117 -0.005 0.000 1.102 618 I CA 2.259 63.603 61.300 0.074 0.000 1.385 618 I CB -1.227 36.831 38.000 0.096 0.000 1.064 618 I HN 0.476 nan 8.210 nan 0.000 0.414 619 K N 1.119 121.337 120.400 -0.304 0.000 2.057 619 K HA -0.229 4.095 4.320 0.007 0.000 0.207 619 K C 2.116 178.696 176.600 -0.034 0.000 1.049 619 K CA 1.565 57.681 56.287 -0.286 0.000 0.931 619 K CB -0.075 32.081 32.500 -0.574 0.000 0.714 619 K HN 0.265 nan 8.250 nan 0.000 0.440 620 E N -0.127 120.055 120.200 -0.029 0.000 2.085 620 E HA -0.222 4.133 4.350 0.007 0.000 0.194 620 E C 1.738 178.381 176.600 0.072 0.000 0.994 620 E CA 1.215 57.633 56.400 0.030 0.000 0.801 620 E CB -0.136 29.585 29.700 0.036 0.000 0.743 620 E HN 0.450 nan 8.360 nan 0.000 0.453 621 A N 0.393 123.275 122.820 0.102 0.000 1.897 621 A HA -0.123 4.202 4.320 0.007 0.000 0.215 621 A C 1.985 179.640 177.584 0.118 0.000 1.181 621 A CA 1.023 53.127 52.037 0.112 0.000 0.620 621 A CB -0.812 18.275 19.000 0.146 0.000 0.821 621 A HN 0.489 nan 8.150 nan 0.000 0.443 622 F N 1.189 121.150 119.950 0.017 0.000 2.075 622 F HA -0.189 4.343 4.527 0.008 0.000 0.297 622 F C 1.595 177.398 175.800 0.005 0.000 1.113 622 F CA 2.061 60.066 58.000 0.007 0.000 1.218 622 F CB -0.041 38.989 39.000 0.050 0.000 0.984 622 F HN 0.224 nan 8.300 nan 0.000 0.472 623 D N -0.315 120.278 120.400 0.322 0.000 2.310 623 D HA -0.131 4.514 4.640 0.007 0.000 0.212 623 D C 2.360 178.698 176.300 0.064 0.000 0.965 623 D CA 1.245 55.366 54.000 0.201 0.000 0.879 623 D CB -0.522 40.369 40.800 0.152 0.000 0.921 623 D HN 0.364 nan 8.370 nan 0.000 0.510 624 S N -0.407 115.313 115.700 0.034 0.000 2.555 624 S HA -0.092 4.382 4.470 0.007 0.000 0.230 624 S C 1.770 176.351 174.600 -0.032 0.000 0.978 624 S CA 1.151 59.351 58.200 0.001 0.000 0.934 624 S CB -0.544 62.661 63.200 0.009 0.000 0.766 624 S HN 0.302 nan 8.310 nan 0.000 0.533 625 T N -2.094 112.419 114.554 -0.069 0.000 3.081 625 T HA 0.361 4.715 4.350 0.007 0.000 0.250 625 T C 0.520 175.179 174.700 -0.068 0.000 1.100 625 T CA 0.274 62.316 62.100 -0.097 0.000 1.038 625 T CB -0.051 68.702 68.868 -0.192 0.000 0.962 625 T HN 0.365 nan 8.240 nan 0.000 0.516 626 S N -0.949 114.725 115.700 -0.044 0.000 2.578 626 S HA 0.503 4.978 4.470 0.007 0.000 0.272 626 S C -0.326 174.240 174.600 -0.058 0.000 1.145 626 S CA -0.815 57.374 58.200 -0.018 0.000 0.835 626 S CB 1.364 64.589 63.200 0.041 0.000 1.104 626 S HN 0.067 nan 8.310 nan 0.000 0.458 627 R N 1.084 121.481 120.500 -0.172 0.000 2.153 627 R HA 0.307 4.652 4.340 0.007 0.000 0.218 627 R C 1.052 177.078 176.300 -0.456 0.000 1.072 627 R CA 1.570 57.441 56.100 -0.382 0.000 0.990 627 R CB -0.372 29.545 30.300 -0.638 0.000 0.889 627 R HN 0.647 nan 8.270 nan 0.000 0.452 628 F N -0.315 119.658 119.950 0.037 0.000 2.714 628 F HA 0.368 4.899 4.527 0.007 0.000 0.294 628 F C 0.911 176.762 175.800 0.085 0.000 1.120 628 F CA -0.312 57.719 58.000 0.051 0.000 1.398 628 F CB 0.077 39.100 39.000 0.039 0.000 1.120 628 F HN -0.149 nan 8.300 nan 0.000 0.589 629 A N 1.843 124.806 122.820 0.239 0.000 2.395 629 A HA 0.495 4.819 4.320 0.007 0.000 0.286 629 A C 0.036 177.804 177.584 0.308 0.000 1.193 629 A CA -0.249 51.965 52.037 0.295 0.000 0.852 629 A CB -0.064 19.070 19.000 0.224 0.000 1.118 629 A HN 0.086 nan 8.150 nan 0.000 0.524 630 R N 2.913 123.577 120.500 0.275 0.000 2.468 630 R HA 0.240 4.585 4.340 0.007 0.000 0.302 630 R C -1.265 175.090 176.300 0.092 0.000 1.041 630 R CA -0.856 55.351 56.100 0.178 0.000 0.899 630 R CB 1.142 31.516 30.300 0.125 0.000 1.167 630 R HN 0.669 nan 8.270 nan 0.000 0.483 631 L N 3.442 124.654 121.223 -0.019 0.000 2.513 631 L HA 0.004 4.349 4.340 0.007 0.000 0.272 631 L C 1.089 177.995 176.870 0.061 0.000 1.187 631 L CA 0.898 55.618 54.840 -0.201 0.000 0.895 631 L CB 0.693 42.508 42.059 -0.408 0.000 1.147 631 L HN 0.426 nan 8.230 nan 0.000 0.483 632 Q N 4.334 124.176 119.800 0.071 0.000 2.304 632 Q HA 0.159 4.503 4.340 0.007 0.000 0.204 632 Q C -0.179 175.880 176.000 0.099 0.000 0.936 632 Q CA 0.945 56.809 55.803 0.102 0.000 0.878 632 Q CB 0.208 28.967 28.738 0.034 0.000 0.983 632 Q HN 0.800 nan 8.270 nan 0.000 0.516 633 K N -1.300 119.148 120.400 0.081 0.000 2.617 633 K HA 0.554 4.878 4.320 0.007 0.000 0.293 633 K C -1.497 175.124 176.600 0.036 0.000 1.034 633 K CA -0.825 55.437 56.287 -0.041 0.000 0.884 633 K CB 0.844 33.253 32.500 -0.152 0.000 1.541 633 K HN -0.153 nan 8.250 nan 0.000 0.409 634 L N 1.174 122.377 121.223 -0.033 0.000 2.386 634 L HA 0.449 4.794 4.340 0.007 0.000 0.271 634 L C -1.282 175.603 176.870 0.025 0.000 0.993 634 L CA -0.253 54.560 54.840 -0.045 0.000 0.819 634 L CB 1.663 43.698 42.059 -0.040 0.000 1.294 634 L HN 0.832 nan 8.230 nan 0.000 0.414 635 H N 1.316 120.363 119.070 -0.038 0.000 2.658 635 H HA 0.652 5.211 4.556 0.005 0.000 0.337 635 H C -1.001 174.402 175.328 0.124 0.000 1.009 635 H CA -0.526 55.542 56.048 0.033 0.000 1.231 635 H CB 1.344 31.132 29.762 0.042 0.000 1.508 635 H HN 0.686 nan 8.280 nan 0.000 0.517 636 T N 1.887 116.667 114.554 0.376 0.000 2.855 636 T HA 0.448 4.802 4.350 0.007 0.000 0.281 636 T C -0.387 174.400 174.700 0.145 0.000 1.007 636 T CA -0.966 61.238 62.100 0.174 0.000 1.009 636 T CB 1.820 70.743 68.868 0.092 0.000 0.983 636 T HN 0.416 nan 8.240 nan 0.000 0.455 637 S N 2.074 117.756 115.700 -0.029 0.000 2.547 637 S HA 0.676 5.151 4.470 0.007 0.000 0.281 637 S C -0.938 173.651 174.600 -0.019 0.000 1.118 637 S CA -0.927 57.233 58.200 -0.067 0.000 0.947 637 S CB 0.686 63.715 63.200 -0.285 0.000 1.053 637 S HN 0.751 nan 8.310 nan 0.000 0.482 638 I N 3.131 123.710 120.570 0.016 0.000 2.460 638 I HA 0.650 4.824 4.170 0.007 0.000 0.298 638 I C -0.022 176.128 176.117 0.054 0.000 0.989 638 I CA -0.758 60.562 61.300 0.034 0.000 1.173 638 I CB 1.889 39.897 38.000 0.013 0.000 1.338 638 I HN 0.803 nan 8.210 nan 0.000 0.456 639 A N 4.895 127.768 122.820 0.088 0.000 2.943 639 A HA 0.649 4.974 4.320 0.007 0.000 0.327 639 A C 0.354 177.969 177.584 0.052 0.000 1.141 639 A CA 0.131 52.219 52.037 0.084 0.000 0.773 639 A CB 0.328 19.427 19.000 0.164 0.000 1.143 639 A HN 1.082 nan 8.150 nan 0.000 0.463 640 G N 2.864 111.679 108.800 0.026 0.000 2.596 640 G HA2 -0.402 3.563 3.960 0.007 0.000 0.304 640 G HA3 -0.402 3.563 3.960 0.007 0.000 0.304 640 G C 1.173 176.071 174.900 -0.004 0.000 1.189 640 G CA 0.997 46.104 45.100 0.011 0.000 0.986 640 G HN 1.579 nan 8.290 nan 0.000 0.548 641 R N 1.299 121.792 120.500 -0.012 0.000 2.299 641 R HA 0.166 4.510 4.340 0.007 0.000 0.197 641 R C 0.351 176.614 176.300 -0.061 0.000 0.971 641 R CA 0.721 56.802 56.100 -0.031 0.000 1.030 641 R CB -0.243 30.043 30.300 -0.024 0.000 0.932 641 R HN 0.384 nan 8.270 nan 0.000 0.477 642 N N 1.244 119.905 118.700 -0.065 0.000 2.524 642 N HA 0.240 4.984 4.740 0.007 0.000 0.283 642 N C -1.320 174.072 175.510 -0.197 0.000 1.142 642 N CA -0.482 52.470 53.050 -0.164 0.000 0.984 642 N CB 1.513 39.906 38.487 -0.156 0.000 1.155 642 N HN 0.084 nan 8.380 nan 0.000 0.467 643 L N 2.398 123.416 121.223 -0.343 0.000 2.439 643 L HA 0.425 4.769 4.340 0.007 0.000 0.270 643 L C -1.858 174.764 176.870 -0.414 0.000 0.972 643 L CA -0.642 54.045 54.840 -0.254 0.000 0.836 643 L CB 0.692 42.658 42.059 -0.155 0.000 1.255 643 L HN 0.416 nan 8.230 nan 0.000 0.404 644 Y N 5.681 125.848 120.300 -0.221 0.000 2.328 644 Y HA 0.625 5.179 4.550 0.006 0.000 0.337 644 Y C -0.013 175.798 175.900 -0.148 0.000 1.008 644 Y CA -0.482 57.450 58.100 -0.280 0.000 1.129 644 Y CB 1.331 39.332 38.460 -0.765 0.000 1.185 644 Y HN 0.394 nan 8.280 nan 0.000 0.476 645 I N 4.243 124.908 120.570 0.158 0.000 2.382 645 I HA 0.390 4.564 4.170 0.007 0.000 0.286 645 I C -0.224 176.059 176.117 0.276 0.000 1.002 645 I CA -0.794 60.594 61.300 0.146 0.000 1.135 645 I CB 1.528 39.566 38.000 0.063 0.000 1.288 645 I HN 0.468 nan 8.210 nan 0.000 0.448 646 R N 6.229 126.874 120.500 0.242 0.000 2.204 646 R HA 0.423 4.767 4.340 0.007 0.000 0.341 646 R C -1.353 175.000 176.300 0.088 0.000 1.035 646 R CA -0.487 55.743 56.100 0.218 0.000 0.887 646 R CB 0.477 30.823 30.300 0.077 0.000 1.114 646 R HN 0.342 nan 8.270 nan 0.000 0.473 647 F N 2.575 122.604 119.950 0.133 0.000 2.410 647 F HA 0.218 4.750 4.527 0.008 0.000 0.348 647 F C 0.581 176.393 175.800 0.019 0.000 1.106 647 F CA -0.017 58.019 58.000 0.060 0.000 1.163 647 F CB 1.495 40.557 39.000 0.103 0.000 1.129 647 F HN 0.384 nan 8.300 nan 0.000 0.516 648 Q N 2.820 122.679 119.800 0.098 0.000 2.325 648 Q HA 0.584 4.928 4.340 0.007 0.000 0.270 648 Q C -1.152 174.849 176.000 0.002 0.000 1.020 648 Q CA -0.450 55.391 55.803 0.063 0.000 0.785 648 Q CB 1.816 30.579 28.738 0.042 0.000 1.259 648 Q HN 0.702 nan 8.270 nan 0.000 0.452 649 S N 3.069 118.796 115.700 0.046 0.000 2.556 649 S HA 0.591 5.065 4.470 0.007 0.000 0.271 649 S C -1.034 173.633 174.600 0.112 0.000 1.135 649 S CA -0.758 57.474 58.200 0.053 0.000 0.858 649 S CB 1.356 64.595 63.200 0.065 0.000 1.114 649 S HN 0.744 nan 8.310 nan 0.000 0.468 650 R N 0.889 121.457 120.500 0.114 0.000 2.637 650 R HA 0.478 4.823 4.340 0.007 0.000 0.269 650 R C 0.170 176.563 176.300 0.155 0.000 1.089 650 R CA 0.312 56.480 56.100 0.114 0.000 1.177 650 R CB 0.742 31.104 30.300 0.104 0.000 1.091 650 R HN 0.782 nan 8.270 nan 0.000 0.540 651 S N -0.930 114.847 115.700 0.128 0.000 2.924 651 S HA 0.238 4.713 4.470 0.007 0.000 0.244 651 S C 0.628 175.257 174.600 0.047 0.000 0.842 651 S CA -0.277 58.001 58.200 0.129 0.000 1.086 651 S CB 0.539 63.795 63.200 0.092 0.000 1.295 651 S HN 1.092 nan 8.310 nan 0.000 0.500 652 G N 3.050 111.900 108.800 0.083 0.000 2.611 652 G HA2 -0.330 3.635 3.960 0.007 0.000 0.301 652 G HA3 -0.330 3.635 3.960 0.007 0.000 0.301 652 G C 0.100 174.949 174.900 -0.085 0.000 1.233 652 G CA 0.797 45.883 45.100 -0.022 0.000 0.993 652 G HN 0.490 nan 8.290 nan 0.000 0.553 653 D N 2.012 122.304 120.400 -0.180 0.000 2.339 653 D HA 0.404 5.048 4.640 0.007 0.000 0.217 653 D C 1.226 177.448 176.300 -0.129 0.000 1.050 653 D CA 0.832 54.754 54.000 -0.130 0.000 0.856 653 D CB 0.177 40.900 40.800 -0.129 0.000 0.922 653 D HN 0.732 nan 8.370 nan 0.000 0.518 654 A N 1.086 123.820 122.820 -0.144 0.000 2.316 654 A HA 0.230 4.555 4.320 0.007 0.000 0.284 654 A C 1.267 178.817 177.584 -0.057 0.000 1.115 654 A CA -0.451 51.522 52.037 -0.106 0.000 0.812 654 A CB 1.236 20.168 19.000 -0.113 0.000 1.064 654 A HN -0.009 nan 8.150 nan 0.000 0.489 655 M N 1.905 121.474 119.600 -0.051 0.000 2.202 655 M HA -0.069 4.415 4.480 0.007 0.000 0.262 655 M C 1.359 177.662 176.300 0.006 0.000 1.063 655 M CA 2.537 57.820 55.300 -0.028 0.000 1.097 655 M CB -0.875 31.701 32.600 -0.040 0.000 1.382 655 M HN 1.733 nan 8.290 nan 0.000 0.413 656 G N -0.498 108.305 108.800 0.005 0.000 2.157 656 G HA2 -0.260 3.705 3.960 0.007 0.000 0.248 656 G HA3 -0.260 3.705 3.960 0.007 0.000 0.248 656 G C 0.840 175.771 174.900 0.051 0.000 0.979 656 G CA 0.667 45.789 45.100 0.036 0.000 0.650 656 G HN 0.418 nan 8.290 nan 0.000 0.529 657 M N 0.239 119.862 119.600 0.038 0.000 2.065 657 M HA -0.080 4.404 4.480 0.007 0.000 0.259 657 M C 2.428 178.747 176.300 0.031 0.000 1.069 657 M CA 2.002 57.329 55.300 0.044 0.000 1.110 657 M CB -0.971 31.652 32.600 0.037 0.000 1.328 657 M HN 0.330 nan 8.290 nan 0.000 0.405 658 N N 0.290 118.999 118.700 0.015 0.000 2.120 658 N HA -0.149 4.596 4.740 0.007 0.000 0.188 658 N C 1.720 177.222 175.510 -0.014 0.000 1.024 658 N CA 1.241 54.291 53.050 0.000 0.000 0.852 658 N CB -0.451 38.034 38.487 -0.002 0.000 1.003 658 N HN 0.384 nan 8.380 nan 0.000 0.424 659 M N 0.153 119.754 119.600 0.002 0.000 2.080 659 M HA -0.151 4.333 4.480 0.007 0.000 0.260 659 M C 1.454 177.726 176.300 -0.047 0.000 1.068 659 M CA 1.505 56.801 55.300 -0.005 0.000 1.109 659 M CB -0.010 32.620 32.600 0.051 0.000 1.342 659 M HN -0.043 nan 8.290 nan 0.000 0.405 660 I N 0.124 120.718 120.570 0.040 0.000 2.394 660 I HA -0.202 3.972 4.170 0.007 0.000 0.251 660 I C 2.400 178.504 176.117 -0.021 0.000 1.136 660 I CA 1.197 62.571 61.300 0.123 0.000 1.425 660 I CB -0.621 37.526 38.000 0.245 0.000 1.079 660 I HN 0.255 nan 8.210 nan 0.000 0.425 661 S N -0.006 115.673 115.700 -0.035 0.000 2.368 661 S HA -0.137 4.337 4.470 0.007 0.000 0.224 661 S C 1.991 176.503 174.600 -0.147 0.000 1.029 661 S CA 1.001 59.163 58.200 -0.063 0.000 0.988 661 S CB -0.141 63.044 63.200 -0.024 0.000 0.838 661 S HN 0.394 nan 8.310 nan 0.000 0.462 662 K N 0.731 121.033 120.400 -0.163 0.000 2.026 662 K HA -0.079 4.245 4.320 0.007 0.000 0.208 662 K C 2.389 178.782 176.600 -0.345 0.000 1.048 662 K CA 1.267 57.436 56.287 -0.196 0.000 0.929 662 K CB -0.637 31.767 32.500 -0.159 0.000 0.713 662 K HN 0.426 nan 8.250 nan 0.000 0.439 663 G N 0.564 108.999 108.800 -0.608 0.000 2.442 663 G HA2 -0.247 3.717 3.960 0.007 0.000 0.219 663 G HA3 -0.247 3.717 3.960 0.007 0.000 0.219 663 G C 1.480 175.855 174.900 -0.874 0.000 1.141 663 G CA 1.364 45.736 45.100 -1.214 0.000 0.763 663 G HN 0.241 nan 8.290 nan 0.000 0.554 664 T N 0.791 115.010 114.554 -0.558 0.000 2.746 664 T HA -0.061 4.294 4.350 0.007 0.000 0.267 664 T C 2.183 176.677 174.700 -0.342 0.000 1.039 664 T CA 1.528 63.316 62.100 -0.521 0.000 1.142 664 T CB -0.170 68.466 68.868 -0.388 0.000 0.866 664 T HN 0.468 nan 8.240 nan 0.000 0.444 665 E N 0.738 120.803 120.200 -0.225 0.000 2.077 665 E HA -0.130 4.224 4.350 0.007 0.000 0.193 665 E C 2.258 178.799 176.600 -0.098 0.000 0.989 665 E CA 0.988 57.309 56.400 -0.130 0.000 0.800 665 E CB -0.074 29.563 29.700 -0.105 0.000 0.746 665 E HN 0.360 nan 8.360 nan 0.000 0.452 666 K N 0.287 120.611 120.400 -0.126 0.000 2.148 666 K HA -0.074 4.251 4.320 0.007 0.000 0.204 666 K C 1.992 178.599 176.600 0.011 0.000 1.050 666 K CA 0.913 57.163 56.287 -0.061 0.000 0.942 666 K CB 0.017 32.466 32.500 -0.085 0.000 0.724 666 K HN 0.079 nan 8.250 nan 0.000 0.446 667 A N 0.941 123.765 122.820 0.006 0.000 1.897 667 A HA -0.070 4.254 4.320 0.007 0.000 0.215 667 A C 1.996 179.704 177.584 0.207 0.000 1.181 667 A CA 0.950 53.083 52.037 0.160 0.000 0.620 667 A CB -0.462 18.692 19.000 0.256 0.000 0.821 667 A HN 0.258 nan 8.150 nan 0.000 0.443 668 L N -0.641 120.653 121.223 0.119 0.000 2.083 668 L HA -0.150 4.195 4.340 0.007 0.000 0.209 668 L C 2.909 179.874 176.870 0.157 0.000 1.083 668 L CA 1.432 56.369 54.840 0.162 0.000 0.752 668 L CB -0.461 41.648 42.059 0.083 0.000 0.899 668 L HN 0.515 nan 8.230 nan 0.000 0.433 669 S N 0.288 116.048 115.700 0.100 0.000 2.356 669 S HA -0.253 4.222 4.470 0.007 0.000 0.223 669 S C 2.068 176.772 174.600 0.175 0.000 1.032 669 S CA 1.902 60.162 58.200 0.100 0.000 1.005 669 S CB -0.052 63.175 63.200 0.045 0.000 0.867 669 S HN 0.248 nan 8.310 nan 0.000 0.449 670 K N 0.915 121.426 120.400 0.185 0.000 2.057 670 K HA 0.003 4.327 4.320 0.007 0.000 0.207 670 K C 1.972 178.778 176.600 0.344 0.000 1.049 670 K CA 1.382 57.815 56.287 0.242 0.000 0.931 670 K CB -0.906 31.749 32.500 0.258 0.000 0.714 670 K HN 0.379 nan 8.250 nan 0.000 0.440 671 L N 0.862 122.289 121.223 0.340 0.000 2.083 671 L HA -0.167 4.177 4.340 0.007 0.000 0.209 671 L C 2.329 179.393 176.870 0.323 0.000 1.083 671 L CA 2.041 57.090 54.840 0.349 0.000 0.752 671 L CB -0.865 41.392 42.059 0.330 0.000 0.899 671 L HN 0.502 nan 8.230 nan 0.000 0.433 672 H N -0.331 118.841 119.070 0.170 0.000 2.421 672 H HA -0.160 4.400 4.556 0.007 0.000 0.298 672 H C 1.818 177.174 175.328 0.046 0.000 1.087 672 H CA 1.845 57.959 56.048 0.111 0.000 1.330 672 H CB 0.360 30.164 29.762 0.070 0.000 1.388 672 H HN 0.560 nan 8.280 nan 0.000 0.526 673 E N -0.469 119.748 120.200 0.028 0.000 2.150 673 E HA -0.169 4.186 4.350 0.007 0.000 0.193 673 E C 1.553 177.952 176.600 -0.335 0.000 0.985 673 E CA 0.875 57.180 56.400 -0.158 0.000 0.814 673 E CB -0.003 29.611 29.700 -0.144 0.000 0.752 673 E HN 0.580 nan 8.360 nan 0.000 0.466 674 Y N -1.158 118.953 120.300 -0.316 0.000 2.475 674 Y HA 0.045 4.599 4.550 0.008 0.000 0.289 674 Y C 0.329 175.570 175.900 -1.098 0.000 1.121 674 Y CA 0.468 58.148 58.100 -0.701 0.000 1.257 674 Y CB 0.549 38.436 38.460 -0.954 0.000 1.026 674 Y HN -0.101 nan 8.280 nan 0.000 0.555 675 F N 0.299 120.145 119.950 -0.173 0.000 2.872 675 F HA 0.315 4.848 4.527 0.010 0.000 0.365 675 F C -1.943 173.692 175.800 -0.276 0.000 1.296 675 F CA -2.295 55.591 58.000 -0.189 0.000 1.199 675 F CB 1.090 39.999 39.000 -0.151 0.000 1.687 675 F HN -0.195 nan 8.300 nan 0.000 0.604 676 P HA -0.190 nan 4.420 nan 0.000 0.221 676 P C 0.682 177.852 177.300 -0.218 0.000 1.145 676 P CA 1.535 64.349 63.100 -0.478 0.000 0.795 676 P CB 0.357 31.880 31.700 -0.295 0.000 0.775 677 E N -0.902 119.268 120.200 -0.049 0.000 2.482 677 E HA 0.028 4.383 4.350 0.007 0.000 0.196 677 E C 1.169 177.816 176.600 0.078 0.000 1.047 677 E CA -0.201 56.216 56.400 0.029 0.000 0.869 677 E CB -0.234 29.485 29.700 0.031 0.000 0.836 677 E HN 0.312 nan 8.360 nan 0.000 0.520 678 M N 2.190 121.862 119.600 0.119 0.000 2.217 678 M HA -0.016 4.469 4.480 0.007 0.000 0.352 678 M C -0.274 176.143 176.300 0.194 0.000 1.376 678 M CA 0.298 55.687 55.300 0.148 0.000 1.107 678 M CB 0.640 33.343 32.600 0.172 0.000 1.723 678 M HN -0.142 nan 8.290 nan 0.000 0.461 679 Q N 5.752 125.603 119.800 0.085 0.000 2.290 679 Q HA 0.400 4.745 4.340 0.007 0.000 0.259 679 Q C -1.395 174.611 176.000 0.009 0.000 0.941 679 Q CA -0.534 55.296 55.803 0.044 0.000 0.912 679 Q CB 1.059 29.808 28.738 0.018 0.000 1.244 679 Q HN 0.831 nan 8.270 nan 0.000 0.441 680 I N 5.902 126.465 120.570 -0.013 0.000 2.294 680 I HA -0.042 4.133 4.170 0.007 0.000 0.295 680 I C 0.861 176.964 176.117 -0.023 0.000 1.098 680 I CA -0.221 61.068 61.300 -0.018 0.000 1.277 680 I CB 0.714 38.694 38.000 -0.033 0.000 1.434 680 I HN 0.733 nan 8.210 nan 0.000 0.498 681 L N 6.974 128.181 121.223 -0.028 0.000 2.072 681 L HA 0.228 4.573 4.340 0.007 0.000 0.205 681 L C 0.813 177.680 176.870 -0.006 0.000 1.079 681 L CA 1.208 56.035 54.840 -0.022 0.000 0.752 681 L CB -0.046 41.990 42.059 -0.037 0.000 0.906 681 L HN 0.693 nan 8.230 nan 0.000 0.436 682 A N -2.536 120.285 122.820 0.002 0.000 2.547 682 A HA 0.382 4.706 4.320 0.007 0.000 0.298 682 A C 0.296 177.903 177.584 0.038 0.000 1.062 682 A CA 0.098 52.148 52.037 0.022 0.000 0.748 682 A CB 0.340 19.363 19.000 0.039 0.000 1.288 682 A HN -0.143 nan 8.150 nan 0.000 0.396 683 V N 1.522 121.456 119.914 0.033 0.000 2.688 683 V HA 0.010 4.134 4.120 0.007 0.000 0.256 683 V C 0.966 177.107 176.094 0.078 0.000 1.084 683 V CA 2.723 65.046 62.300 0.039 0.000 1.103 683 V CB 0.110 31.940 31.823 0.012 0.000 0.688 683 V HN 1.243 nan 8.190 nan 0.000 0.480 684 S N -0.732 115.019 115.700 0.086 0.000 2.707 684 S HA 0.625 5.100 4.470 0.007 0.000 0.312 684 S C 0.460 175.143 174.600 0.139 0.000 1.116 684 S CA -0.027 58.245 58.200 0.121 0.000 1.078 684 S CB 1.300 64.559 63.200 0.099 0.000 0.997 684 S HN 0.448 nan 8.310 nan 0.000 0.477 685 G N 3.009 111.932 108.800 0.205 0.000 3.523 685 G HA2 0.209 4.174 3.960 0.007 0.000 0.270 685 G HA3 0.209 4.174 3.960 0.007 0.000 0.270 685 G C 0.422 175.489 174.900 0.279 0.000 1.134 685 G CA -0.541 44.718 45.100 0.266 0.000 0.825 685 G HN 0.808 nan 8.290 nan 0.000 0.534 686 N N -1.604 117.218 118.700 0.203 0.000 2.800 686 N HA -0.230 4.515 4.740 0.007 0.000 0.250 686 N C 0.345 175.969 175.510 0.190 0.000 1.078 686 N CA 0.781 53.924 53.050 0.155 0.000 0.804 686 N CB -1.569 36.982 38.487 0.106 0.000 1.135 686 N HN 0.506 nan 8.380 nan 0.000 0.565 687 Y N -0.208 120.140 120.300 0.080 0.000 2.468 687 Y HA 0.245 4.799 4.550 0.007 0.000 0.268 687 Y C 1.710 177.646 175.900 0.060 0.000 1.177 687 Y CA -0.063 58.058 58.100 0.035 0.000 1.265 687 Y CB -0.061 38.450 38.460 0.085 0.000 1.103 687 Y HN 0.358 nan 8.280 nan 0.000 0.522 688 C N -0.799 118.561 119.300 0.100 0.000 2.455 688 C HA -0.075 4.390 4.460 0.007 0.000 0.281 688 C C 1.179 176.154 174.990 -0.025 0.000 1.237 688 C CA 1.118 60.168 59.018 0.054 0.000 1.726 688 C CB -1.228 26.570 27.740 0.096 0.000 2.068 688 C HN 0.335 nan 8.230 nan 0.000 0.466 689 T N 0.801 115.349 114.554 -0.010 0.000 2.797 689 T HA 0.387 4.741 4.350 0.007 0.000 0.279 689 T C -1.043 173.684 174.700 0.045 0.000 0.991 689 T CA 0.074 62.191 62.100 0.028 0.000 0.979 689 T CB 1.376 70.255 68.868 0.017 0.000 0.943 689 T HN 0.298 nan 8.240 nan 0.000 0.444 690 D N 2.105 122.540 120.400 0.058 0.000 2.274 690 D HA 0.315 4.959 4.640 0.007 0.000 0.239 690 D C 0.140 176.471 176.300 0.051 0.000 1.104 690 D CA -0.416 53.619 54.000 0.058 0.000 0.840 690 D CB 0.503 41.342 40.800 0.064 0.000 1.100 690 D HN 0.488 nan 8.370 nan 0.000 0.477 691 K N 0.697 121.126 120.400 0.049 0.000 3.130 691 K HA -0.248 4.077 4.320 0.007 0.000 0.282 691 K C -0.570 176.048 176.600 0.030 0.000 1.145 691 K CA 0.863 57.175 56.287 0.041 0.000 0.831 691 K CB -0.902 31.624 32.500 0.043 0.000 1.226 691 K HN 0.318 nan 8.250 nan 0.000 0.478 692 K N 0.057 120.474 120.400 0.028 0.000 2.469 692 K HA 0.361 4.686 4.320 0.007 0.000 0.254 692 K C -2.691 173.917 176.600 0.013 0.000 0.939 692 K CA -2.082 54.216 56.287 0.018 0.000 0.812 692 K CB 1.546 34.059 32.500 0.022 0.000 1.301 692 K HN -0.223 nan 8.250 nan 0.000 0.433 693 P HA 0.249 nan 4.420 nan 0.000 0.268 693 P C -1.362 175.939 177.300 0.001 0.000 1.204 693 P CA -0.346 62.749 63.100 -0.009 0.000 0.768 693 P CB 1.078 32.758 31.700 -0.034 0.000 0.842 694 A N 2.118 124.947 122.820 0.015 0.000 2.513 694 A HA 0.550 4.875 4.320 0.007 0.000 0.296 694 A C 0.801 178.421 177.584 0.061 0.000 1.052 694 A CA -0.129 51.923 52.037 0.025 0.000 0.714 694 A CB 1.087 20.098 19.000 0.017 0.000 1.279 694 A HN 0.399 nan 8.150 nan 0.000 0.397 695 A N 1.748 124.608 122.820 0.066 0.000 2.019 695 A HA -0.029 4.296 4.320 0.007 0.000 0.219 695 A C 1.737 179.413 177.584 0.153 0.000 1.164 695 A CA 1.760 53.878 52.037 0.135 0.000 0.644 695 A CB -0.547 18.521 19.000 0.113 0.000 0.805 695 A HN 1.244 nan 8.150 nan 0.000 0.449 696 I N -0.212 120.395 120.570 0.061 0.000 2.286 696 I HA -0.254 3.920 4.170 0.007 0.000 0.248 696 I C 1.779 177.912 176.117 0.027 0.000 1.115 696 I CA 1.481 62.783 61.300 0.003 0.000 1.392 696 I CB -0.140 37.761 38.000 -0.166 0.000 1.065 696 I HN 0.275 nan 8.210 nan 0.000 0.418 697 N N 0.372 119.109 118.700 0.061 0.000 2.188 697 N HA -0.235 4.510 4.740 0.007 0.000 0.184 697 N C 1.463 177.065 175.510 0.154 0.000 1.018 697 N CA 1.337 54.436 53.050 0.083 0.000 0.858 697 N CB -0.567 37.974 38.487 0.091 0.000 0.989 697 N HN 0.620 nan 8.380 nan 0.000 0.426 698 W N 1.500 122.802 121.300 0.003 0.000 2.381 698 W HA -0.023 4.640 4.660 0.005 0.000 0.301 698 W C 1.447 177.975 176.519 0.015 0.000 1.205 698 W CA 0.755 58.112 57.345 0.020 0.000 1.285 698 W CB -0.102 29.380 29.460 0.038 0.000 1.133 698 W HN -0.032 nan 8.180 nan 0.000 0.521 699 I N 0.415 121.010 120.570 0.042 0.000 2.480 699 I HA -0.179 3.996 4.170 0.007 0.000 0.251 699 I C 1.749 177.811 176.117 -0.092 0.000 1.124 699 I CA 1.233 62.485 61.300 -0.081 0.000 1.444 699 I CB -0.312 37.715 38.000 0.044 0.000 1.098 699 I HN -0.091 nan 8.210 nan 0.000 0.428 700 E N 0.593 120.768 120.200 -0.041 0.000 2.489 700 E HA 0.267 4.622 4.350 0.007 0.000 0.204 700 E C 0.732 177.305 176.600 -0.046 0.000 1.006 700 E CA 0.280 56.655 56.400 -0.041 0.000 0.936 700 E CB 0.762 30.463 29.700 0.001 0.000 1.002 700 E HN 0.402 nan 8.360 nan 0.000 0.488 701 G N 2.201 110.975 108.800 -0.044 0.000 2.787 701 G HA2 -0.264 3.701 3.960 0.007 0.000 0.685 701 G HA3 -0.264 3.701 3.960 0.007 0.000 0.685 701 G C -0.584 174.318 174.900 0.003 0.000 1.437 701 G CA -0.229 44.854 45.100 -0.028 0.000 0.872 701 G HN 0.191 nan 8.290 nan 0.000 0.566 702 R N 0.454 120.967 120.500 0.021 0.000 2.522 702 R HA 0.576 4.920 4.340 0.007 0.000 0.273 702 R C 0.929 177.254 176.300 0.043 0.000 1.133 702 R CA 0.796 56.917 56.100 0.035 0.000 0.969 702 R CB 0.945 31.272 30.300 0.044 0.000 1.235 702 R HN 2.818 nan 8.270 nan 0.000 0.433 703 G N 3.374 112.200 108.800 0.044 0.000 2.523 703 G HA2 -0.322 3.642 3.960 0.007 0.000 0.271 703 G HA3 -0.322 3.642 3.960 0.007 0.000 0.271 703 G C -1.000 173.919 174.900 0.032 0.000 1.146 703 G CA 0.163 45.289 45.100 0.044 0.000 0.961 703 G HN 0.500 nan 8.290 nan 0.000 0.549 704 K N 0.877 121.296 120.400 0.032 0.000 2.235 704 K HA 0.624 4.949 4.320 0.007 0.000 0.266 704 K C -0.519 176.089 176.600 0.014 0.000 0.980 704 K CA -0.133 56.166 56.287 0.020 0.000 0.849 704 K CB 1.688 34.199 32.500 0.017 0.000 1.098 704 K HN 0.391 nan 8.250 nan 0.000 0.445 705 S N 1.972 117.670 115.700 -0.003 0.000 2.457 705 S HA 0.453 4.927 4.470 0.007 0.000 0.289 705 S C -0.556 174.033 174.600 -0.018 0.000 1.163 705 S CA -0.801 57.387 58.200 -0.021 0.000 1.078 705 S CB 0.893 64.066 63.200 -0.046 0.000 0.987 705 S HN 0.259 nan 8.310 nan 0.000 0.482 706 V N 3.288 123.194 119.914 -0.015 0.000 2.925 706 V HA 0.687 4.811 4.120 0.007 0.000 0.311 706 V C -0.604 175.484 176.094 -0.010 0.000 1.104 706 V CA -0.759 61.535 62.300 -0.009 0.000 0.954 706 V CB 2.121 33.943 31.823 -0.002 0.000 1.022 706 V HN 0.583 nan 8.190 nan 0.000 0.427 707 V N 3.533 123.443 119.914 -0.006 0.000 2.789 707 V HA 0.860 4.985 4.120 0.007 0.000 0.311 707 V C -0.662 175.435 176.094 0.005 0.000 1.073 707 V CA -0.239 62.061 62.300 -0.000 0.000 0.921 707 V CB 1.713 33.537 31.823 0.002 0.000 1.009 707 V HN 1.342 nan 8.190 nan 0.000 0.426 708 C N 4.350 123.651 119.300 0.002 0.000 2.994 708 C HA 1.028 5.493 4.460 0.007 0.000 0.304 708 C C -0.921 174.053 174.990 -0.026 0.000 1.273 708 C CA -0.351 58.665 59.018 -0.003 0.000 1.537 708 C CB 1.321 29.057 27.740 -0.007 0.000 2.001 708 C HN 1.141 nan 8.230 nan 0.000 0.471 709 E N 1.744 121.926 120.200 -0.031 0.000 2.430 709 E HA 0.829 5.183 4.350 0.007 0.000 0.279 709 E C -1.121 175.428 176.600 -0.085 0.000 1.003 709 E CA -0.794 55.543 56.400 -0.106 0.000 0.801 709 E CB 1.919 31.619 29.700 -0.001 0.000 1.313 709 E HN 1.977 nan 8.360 nan 0.000 0.459 710 A N 0.532 123.249 122.820 -0.171 0.000 2.597 710 A HA 0.554 4.879 4.320 0.007 0.000 0.292 710 A C -1.745 175.793 177.584 -0.077 0.000 1.057 710 A CA -0.670 51.324 52.037 -0.072 0.000 0.674 710 A CB 1.769 20.738 19.000 -0.052 0.000 1.278 710 A HN 0.366 nan 8.150 nan 0.000 0.416 711 V N 2.472 122.399 119.914 0.022 0.000 2.444 711 V HA 0.470 4.594 4.120 0.007 0.000 0.294 711 V C -0.818 175.296 176.094 0.034 0.000 1.022 711 V CA -0.504 61.834 62.300 0.063 0.000 0.850 711 V CB 1.488 33.385 31.823 0.123 0.000 0.992 711 V HN 0.650 nan 8.190 nan 0.000 0.426 712 I N 6.289 126.874 120.570 0.026 0.000 2.330 712 I HA 0.418 4.592 4.170 0.007 0.000 0.289 712 I C -2.454 173.679 176.117 0.027 0.000 1.001 712 I CA -2.982 58.330 61.300 0.020 0.000 1.193 712 I CB 1.296 39.301 38.000 0.009 0.000 1.345 712 I HN 0.336 nan 8.210 nan 0.000 0.461 713 P HA 0.060 nan 4.420 nan 0.000 0.265 713 P C 0.778 178.090 177.300 0.020 0.000 1.193 713 P CA 0.119 63.234 63.100 0.023 0.000 0.765 713 P CB 0.866 32.578 31.700 0.019 0.000 0.823 714 A N 4.629 127.461 122.820 0.020 0.000 1.927 714 A HA -0.292 4.032 4.320 0.007 0.000 0.220 714 A C 2.084 179.677 177.584 0.014 0.000 1.185 714 A CA 1.922 53.969 52.037 0.017 0.000 0.639 714 A CB -1.117 17.893 19.000 0.017 0.000 0.820 714 A HN 0.578 nan 8.150 nan 0.000 0.451 715 K N -0.483 119.924 120.400 0.013 0.000 2.057 715 K HA -0.095 4.230 4.320 0.007 0.000 0.207 715 K C 1.817 178.423 176.600 0.010 0.000 1.049 715 K CA 1.609 57.902 56.287 0.011 0.000 0.931 715 K CB -0.247 32.259 32.500 0.010 0.000 0.714 715 K HN 0.299 nan 8.250 nan 0.000 0.440 716 V N 0.733 120.654 119.914 0.011 0.000 2.427 716 V HA -0.198 3.927 4.120 0.007 0.000 0.248 716 V C 2.289 178.389 176.094 0.010 0.000 1.051 716 V CA 1.303 63.609 62.300 0.011 0.000 1.048 716 V CB -0.107 31.723 31.823 0.012 0.000 0.666 716 V HN 0.129 nan 8.190 nan 0.000 0.456 717 V N -0.266 119.654 119.914 0.011 0.000 2.407 717 V HA -0.246 3.879 4.120 0.007 0.000 0.248 717 V C 2.569 178.668 176.094 0.009 0.000 1.055 717 V CA 2.040 64.346 62.300 0.010 0.000 1.049 717 V CB -0.740 31.091 31.823 0.013 0.000 0.662 717 V HN 0.439 nan 8.190 nan 0.000 0.455 718 R N -0.269 120.236 120.500 0.009 0.000 2.057 718 R HA -0.114 4.231 4.340 0.007 0.000 0.229 718 R C 2.369 178.673 176.300 0.006 0.000 1.136 718 R CA 1.738 57.842 56.100 0.007 0.000 0.952 718 R CB -0.129 30.175 30.300 0.007 0.000 0.848 718 R HN 0.615 nan 8.270 nan 0.000 0.430 719 E N -0.676 119.528 120.200 0.007 0.000 2.122 719 E HA -0.064 4.290 4.350 0.007 0.000 0.190 719 E C 1.869 178.472 176.600 0.006 0.000 0.977 719 E CA 0.833 57.237 56.400 0.006 0.000 0.820 719 E CB 0.369 30.072 29.700 0.006 0.000 0.770 719 E HN 0.093 nan 8.360 nan 0.000 0.462 720 V N 1.036 120.954 119.914 0.007 0.000 2.575 720 V HA -0.074 4.050 4.120 0.007 0.000 0.242 720 V C 1.959 178.057 176.094 0.007 0.000 1.045 720 V CA 0.993 63.297 62.300 0.007 0.000 1.065 720 V CB -0.069 31.760 31.823 0.009 0.000 0.717 720 V HN 0.211 nan 8.190 nan 0.000 0.467 721 L N -0.363 120.864 121.223 0.007 0.000 2.567 721 L HA 0.182 4.526 4.340 0.007 0.000 0.225 721 L C 0.737 177.609 176.870 0.003 0.000 1.119 721 L CA 0.049 54.892 54.840 0.005 0.000 0.871 721 L CB -0.130 41.932 42.059 0.006 0.000 1.036 721 L HN 0.233 nan 8.230 nan 0.000 0.459 722 K N 0.740 121.143 120.400 0.003 0.000 3.071 722 K HA -0.186 4.139 4.320 0.007 0.000 0.265 722 K C 0.147 176.748 176.600 0.002 0.000 1.060 722 K CA 1.011 57.299 56.287 0.002 0.000 0.767 722 K CB -2.275 30.225 32.500 0.001 0.000 1.241 722 K HN 0.484 nan 8.250 nan 0.000 0.486 723 T N -1.834 112.722 114.554 0.003 0.000 2.637 723 T HA 0.556 4.910 4.350 0.007 0.000 0.303 723 T C -1.154 173.550 174.700 0.006 0.000 1.288 723 T CA 0.254 62.356 62.100 0.004 0.000 1.040 723 T CB 1.653 70.523 68.868 0.003 0.000 1.644 723 T HN 0.260 nan 8.240 nan 0.000 0.480 724 T N -1.121 113.437 114.554 0.007 0.000 2.930 724 T HA 0.499 4.853 4.350 0.007 0.000 0.290 724 T C 1.106 175.814 174.700 0.013 0.000 1.052 724 T CA -0.185 61.921 62.100 0.010 0.000 1.017 724 T CB 1.082 69.956 68.868 0.010 0.000 1.137 724 T HN 0.465 nan 8.240 nan 0.000 0.511 725 T N 0.342 114.906 114.554 0.017 0.000 2.746 725 T HA -0.093 4.262 4.350 0.007 0.000 0.267 725 T C 1.668 176.382 174.700 0.022 0.000 1.039 725 T CA 1.758 63.871 62.100 0.022 0.000 1.142 725 T CB -0.383 68.501 68.868 0.028 0.000 0.866 725 T HN 0.830 nan 8.240 nan 0.000 0.444 726 E N 0.695 120.906 120.200 0.019 0.000 2.077 726 E HA -0.140 4.214 4.350 0.007 0.000 0.193 726 E C 2.381 178.991 176.600 0.016 0.000 0.989 726 E CA 1.076 57.486 56.400 0.018 0.000 0.800 726 E CB -0.186 29.523 29.700 0.014 0.000 0.746 726 E HN 0.476 nan 8.360 nan 0.000 0.452 727 A N 0.899 123.726 122.820 0.013 0.000 1.898 727 A HA -0.167 4.157 4.320 0.007 0.000 0.216 727 A C 2.183 179.774 177.584 0.011 0.000 1.181 727 A CA 1.397 53.440 52.037 0.010 0.000 0.620 727 A CB -0.373 18.631 19.000 0.007 0.000 0.819 727 A HN 0.270 nan 8.150 nan 0.000 0.442 728 M N -0.477 119.131 119.600 0.013 0.000 2.086 728 M HA -0.102 4.383 4.480 0.007 0.000 0.261 728 M C 2.200 178.512 176.300 0.020 0.000 1.067 728 M CA 1.459 56.767 55.300 0.014 0.000 1.116 728 M CB -1.114 31.495 32.600 0.015 0.000 1.348 728 M HN 0.428 nan 8.290 nan 0.000 0.407 729 I N -0.292 120.292 120.570 0.025 0.000 2.226 729 I HA -0.272 3.903 4.170 0.007 0.000 0.245 729 I C 2.329 178.463 176.117 0.027 0.000 1.100 729 I CA 1.232 62.550 61.300 0.031 0.000 1.374 729 I CB -0.352 37.669 38.000 0.035 0.000 1.057 729 I HN 0.262 nan 8.210 nan 0.000 0.413 730 E N 0.382 120.595 120.200 0.021 0.000 2.150 730 E HA -0.143 4.212 4.350 0.007 0.000 0.193 730 E C 2.151 178.761 176.600 0.018 0.000 0.985 730 E CA 0.921 57.332 56.400 0.018 0.000 0.814 730 E CB 0.060 29.769 29.700 0.014 0.000 0.752 730 E HN 0.231 nan 8.360 nan 0.000 0.466 731 V N 0.669 120.592 119.914 0.015 0.000 2.379 731 V HA -0.185 3.939 4.120 0.007 0.000 0.245 731 V C 2.074 178.180 176.094 0.020 0.000 1.044 731 V CA 1.791 64.099 62.300 0.013 0.000 1.036 731 V CB -0.614 31.213 31.823 0.006 0.000 0.664 731 V HN 0.320 nan 8.190 nan 0.000 0.453 732 N N 0.350 119.065 118.700 0.026 0.000 2.084 732 N HA -0.138 4.607 4.740 0.007 0.000 0.190 732 N C 1.675 177.213 175.510 0.047 0.000 1.030 732 N CA 1.677 54.750 53.050 0.037 0.000 0.849 732 N CB -0.203 38.308 38.487 0.040 0.000 1.012 732 N HN 0.447 nan 8.380 nan 0.000 0.423 733 I N 0.311 120.906 120.570 0.042 0.000 2.179 733 I HA -0.233 3.942 4.170 0.007 0.000 0.242 733 I C 1.479 177.622 176.117 0.044 0.000 1.088 733 I CA 0.945 62.272 61.300 0.044 0.000 1.357 733 I CB -0.295 37.726 38.000 0.035 0.000 1.051 733 I HN 0.278 nan 8.210 nan 0.000 0.409 734 N N 0.465 119.185 118.700 0.033 0.000 2.457 734 N HA -0.122 4.623 4.740 0.007 0.000 0.180 734 N C 1.656 177.181 175.510 0.026 0.000 1.050 734 N CA 0.752 53.819 53.050 0.027 0.000 0.906 734 N CB 0.202 38.700 38.487 0.018 0.000 0.968 734 N HN 0.471 nan 8.380 nan 0.000 0.445 735 K N 0.862 121.278 120.400 0.027 0.000 2.214 735 K HA 0.105 4.429 4.320 0.007 0.000 0.210 735 K C 1.101 177.720 176.600 0.031 0.000 1.036 735 K CA 0.250 56.547 56.287 0.018 0.000 0.958 735 K CB 0.158 32.663 32.500 0.008 0.000 0.973 735 K HN -0.153 nan 8.250 nan 0.000 0.466 736 N N 1.064 119.796 118.700 0.053 0.000 2.396 736 N HA -0.045 4.700 4.740 0.007 0.000 0.180 736 N C 1.711 177.338 175.510 0.194 0.000 1.028 736 N CA 0.885 53.990 53.050 0.092 0.000 0.893 736 N CB 0.096 38.642 38.487 0.098 0.000 0.967 736 N HN 0.251 nan 8.380 nan 0.000 0.440 737 L N -0.922 120.399 121.223 0.163 0.000 2.416 737 L HA 0.133 4.478 4.340 0.007 0.000 0.188 737 L C 2.025 178.998 176.870 0.171 0.000 1.145 737 L CA 0.256 55.218 54.840 0.204 0.000 0.826 737 L CB -0.610 41.509 42.059 0.099 0.000 1.064 737 L HN -0.159 nan 8.230 nan 0.000 0.490 738 V N 0.669 120.639 119.914 0.094 0.000 2.307 738 V HA -0.161 3.963 4.120 0.007 0.000 0.245 738 V C 2.606 178.730 176.094 0.051 0.000 1.045 738 V CA 2.085 64.426 62.300 0.067 0.000 1.024 738 V CB -1.402 30.445 31.823 0.041 0.000 0.651 738 V HN 0.593 nan 8.190 nan 0.000 0.449 739 G N -0.444 108.377 108.800 0.034 0.000 2.421 739 G HA2 -0.247 3.718 3.960 0.007 0.000 0.216 739 G HA3 -0.247 3.718 3.960 0.007 0.000 0.216 739 G C 1.853 176.740 174.900 -0.021 0.000 1.171 739 G CA 1.216 46.318 45.100 0.004 0.000 0.775 739 G HN 0.500 nan 8.290 nan 0.000 0.543 740 S N 0.927 116.606 115.700 -0.035 0.000 2.382 740 S HA 0.005 4.479 4.470 0.007 0.000 0.228 740 S C 2.743 177.280 174.600 -0.104 0.000 1.027 740 S CA 1.162 59.267 58.200 -0.160 0.000 0.991 740 S CB -0.303 62.678 63.200 -0.364 0.000 0.823 740 S HN 0.597 nan 8.310 nan 0.000 0.469 741 A N 1.648 124.505 122.820 0.063 0.000 1.898 741 A HA -0.045 4.279 4.320 0.007 0.000 0.216 741 A C 2.044 179.644 177.584 0.026 0.000 1.181 741 A CA 1.297 53.393 52.037 0.099 0.000 0.620 741 A CB -0.465 18.618 19.000 0.139 0.000 0.819 741 A HN 0.363 nan 8.150 nan 0.000 0.442 742 M N -0.274 119.333 119.600 0.012 0.000 2.296 742 M HA -0.013 4.471 4.480 0.007 0.000 0.265 742 M C 2.227 178.514 176.300 -0.022 0.000 1.064 742 M CA 1.233 56.532 55.300 -0.002 0.000 1.109 742 M CB -1.513 31.086 32.600 -0.002 0.000 1.396 742 M HN 0.467 nan 8.290 nan 0.000 0.430 743 A N -0.523 122.271 122.820 -0.044 0.000 2.206 743 A HA 0.384 4.709 4.320 0.007 0.000 0.211 743 A C 1.553 179.094 177.584 -0.071 0.000 1.158 743 A CA 0.865 52.865 52.037 -0.063 0.000 0.761 743 A CB -0.818 18.128 19.000 -0.089 0.000 0.801 743 A HN 0.636 nan 8.150 nan 0.000 0.473 744 G N -0.261 108.501 108.800 -0.063 0.000 2.256 744 G HA2 -0.172 3.793 3.960 0.007 0.000 0.272 744 G HA3 -0.172 3.793 3.960 0.007 0.000 0.272 744 G C 0.181 175.016 174.900 -0.108 0.000 1.076 744 G CA 0.542 45.606 45.100 -0.060 0.000 0.882 744 G HN 1.014 nan 8.290 nan 0.000 0.497 745 S N -0.509 115.083 115.700 -0.180 0.000 2.562 745 S HA 0.723 5.198 4.470 0.007 0.000 0.275 745 S C 0.485 174.893 174.600 -0.319 0.000 1.281 745 S CA -0.770 57.244 58.200 -0.310 0.000 1.045 745 S CB 0.377 63.268 63.200 -0.514 0.000 0.962 745 S HN 0.392 nan 8.310 nan 0.000 0.503 746 I N 4.259 124.634 120.570 -0.325 0.000 2.390 746 I HA 0.372 4.546 4.170 0.007 0.000 0.283 746 I C 1.250 176.999 176.117 -0.614 0.000 1.016 746 I CA 0.122 61.217 61.300 -0.342 0.000 1.151 746 I CB 0.276 38.161 38.000 -0.193 0.000 1.293 746 I HN 1.024 nan 8.210 nan 0.000 0.458 747 G N 4.849 113.003 108.800 -1.077 0.000 2.179 747 G HA2 -0.218 3.746 3.960 0.007 0.000 0.260 747 G HA3 -0.218 3.746 3.960 0.007 0.000 0.260 747 G C 0.797 175.223 174.900 -0.790 0.000 0.977 747 G CA 0.078 44.263 45.100 -1.524 0.000 0.641 747 G HN 0.909 nan 8.290 nan 0.000 0.533 748 G N -0.214 108.139 108.800 -0.746 0.000 4.294 748 G HA2 0.484 4.449 3.960 0.007 0.000 0.301 748 G HA3 0.484 4.449 3.960 0.007 0.000 0.301 748 G C 0.087 174.656 174.900 -0.551 0.000 1.321 748 G CA -0.493 44.302 45.100 -0.508 0.000 1.190 748 G HN 0.399 nan 8.290 nan 0.000 0.600 749 Y N 1.657 121.865 120.300 -0.153 0.000 2.903 749 Y HA 0.239 4.793 4.550 0.006 0.000 0.387 749 Y C 0.749 176.652 175.900 0.006 0.000 1.189 749 Y CA -0.775 57.296 58.100 -0.048 0.000 1.856 749 Y CB -0.405 38.056 38.460 0.003 0.000 1.917 749 Y HN 0.587 nan 8.280 nan 0.000 0.448 750 N N -1.937 116.788 118.700 0.042 0.000 2.934 750 N HA 0.649 5.394 4.740 0.007 0.000 0.253 750 N C 0.036 175.567 175.510 0.035 0.000 1.466 750 N CA -0.520 52.566 53.050 0.061 0.000 0.858 750 N CB 0.764 39.288 38.487 0.062 0.000 1.459 750 N HN -0.053 nan 8.380 nan 0.000 0.532 751 A N -0.443 122.422 122.820 0.075 0.000 1.871 751 A HA 0.105 4.430 4.320 0.007 0.000 0.211 751 A C 0.763 178.437 177.584 0.151 0.000 1.207 751 A CA 1.568 53.652 52.037 0.077 0.000 0.620 751 A CB -0.913 18.125 19.000 0.063 0.000 0.860 751 A HN 0.990 nan 8.150 nan 0.000 0.450 752 H N -4.867 114.187 119.070 -0.027 0.000 3.407 752 H HA 0.636 5.196 4.556 0.007 0.000 0.222 752 H C 0.728 176.034 175.328 -0.036 0.000 1.357 752 H CA 0.111 56.139 56.048 -0.034 0.000 1.145 752 H CB -0.200 29.544 29.762 -0.030 0.000 2.622 752 H HN 0.230 nan 8.280 nan 0.000 0.556 753 A N 1.258 124.024 122.820 -0.091 0.000 1.948 753 A HA -0.132 4.192 4.320 0.007 0.000 0.220 753 A C 2.570 180.047 177.584 -0.177 0.000 1.177 753 A CA 1.974 53.920 52.037 -0.151 0.000 0.636 753 A CB -0.899 18.061 19.000 -0.067 0.000 0.815 753 A HN 0.768 nan 8.150 nan 0.000 0.449 754 A N 0.058 122.801 122.820 -0.128 0.000 1.978 754 A HA -0.227 4.098 4.320 0.007 0.000 0.220 754 A C 1.946 179.445 177.584 -0.141 0.000 1.170 754 A CA 1.873 53.830 52.037 -0.132 0.000 0.636 754 A CB -0.626 18.322 19.000 -0.088 0.000 0.810 754 A HN 0.555 nan 8.150 nan 0.000 0.448 755 N N 0.159 118.775 118.700 -0.140 0.000 2.084 755 N HA -0.122 4.622 4.740 0.007 0.000 0.190 755 N C 1.562 176.981 175.510 -0.151 0.000 1.030 755 N CA 1.556 54.538 53.050 -0.113 0.000 0.849 755 N CB -0.324 38.134 38.487 -0.048 0.000 1.012 755 N HN 0.397 nan 8.380 nan 0.000 0.423 756 I N 0.502 120.932 120.570 -0.234 0.000 2.233 756 I HA -0.126 4.048 4.170 0.007 0.000 0.243 756 I C 2.298 178.328 176.117 -0.144 0.000 1.093 756 I CA 0.643 61.838 61.300 -0.174 0.000 1.380 756 I CB -1.326 36.557 38.000 -0.195 0.000 1.067 756 I HN -0.117 nan 8.210 nan 0.000 0.413 757 V N 0.959 120.747 119.914 -0.211 0.000 2.287 757 V HA -0.299 3.826 4.120 0.007 0.000 0.248 757 V C 2.599 178.470 176.094 -0.372 0.000 1.053 757 V CA 2.417 64.505 62.300 -0.354 0.000 1.027 757 V CB -1.182 30.351 31.823 -0.484 0.000 0.646 757 V HN 0.437 nan 8.190 nan 0.000 0.447 758 T N 0.217 114.628 114.554 -0.238 0.000 2.708 758 T HA -0.142 4.213 4.350 0.007 0.000 0.266 758 T C 2.058 176.755 174.700 -0.004 0.000 1.037 758 T CA 1.618 63.648 62.100 -0.115 0.000 1.146 758 T CB -0.436 68.386 68.868 -0.077 0.000 0.865 758 T HN 0.579 nan 8.240 nan 0.000 0.435 759 A N 1.081 123.892 122.820 -0.015 0.000 1.902 759 A HA -0.007 4.318 4.320 0.007 0.000 0.217 759 A C 2.280 179.897 177.584 0.055 0.000 1.181 759 A CA 1.211 53.259 52.037 0.019 0.000 0.623 759 A CB -0.731 18.270 19.000 0.002 0.000 0.818 759 A HN 0.535 nan 8.150 nan 0.000 0.443 760 I N -2.071 118.542 120.570 0.071 0.000 2.286 760 I HA -0.213 3.962 4.170 0.007 0.000 0.245 760 I C 2.334 178.572 176.117 0.201 0.000 1.104 760 I CA 1.048 62.418 61.300 0.116 0.000 1.397 760 I CB -0.449 37.623 38.000 0.120 0.000 1.072 760 I HN 0.303 nan 8.210 nan 0.000 0.417 761 Y N 1.051 121.340 120.300 -0.018 0.000 2.128 761 Y HA -0.216 4.339 4.550 0.007 0.000 0.284 761 Y C 2.466 178.363 175.900 -0.005 0.000 1.154 761 Y CA 1.196 59.289 58.100 -0.012 0.000 1.149 761 Y CB -0.715 37.740 38.460 -0.009 0.000 0.976 761 Y HN 0.094 nan 8.280 nan 0.000 0.505 762 I N -0.828 119.839 120.570 0.161 0.000 2.252 762 I HA -0.289 3.886 4.170 0.007 0.000 0.245 762 I C 2.505 178.655 176.117 0.055 0.000 1.102 762 I CA 1.181 62.534 61.300 0.088 0.000 1.385 762 I CB -0.565 37.478 38.000 0.071 0.000 1.064 762 I HN 0.125 nan 8.210 nan 0.000 0.414 763 A N -0.544 122.309 122.820 0.054 0.000 1.969 763 A HA -0.178 4.147 4.320 0.007 0.000 0.218 763 A C 2.047 179.640 177.584 0.016 0.000 1.169 763 A CA 1.321 53.378 52.037 0.033 0.000 0.635 763 A CB -0.820 18.200 19.000 0.033 0.000 0.810 763 A HN 0.569 nan 8.150 nan 0.000 0.445 764 C N -0.749 118.555 119.300 0.007 0.000 2.688 764 C HA 0.497 4.962 4.460 0.007 0.000 0.297 764 C C 1.745 176.703 174.990 -0.054 0.000 1.308 764 C CA -0.164 58.837 59.018 -0.028 0.000 1.726 764 C CB -1.198 26.514 27.740 -0.046 0.000 1.982 764 C HN 1.020 nan 8.230 nan 0.000 0.604 765 G N 1.442 110.223 108.800 -0.033 0.000 2.198 765 G HA2 -0.192 3.772 3.960 0.007 0.000 0.260 765 G HA3 -0.192 3.772 3.960 0.007 0.000 0.260 765 G C 0.026 174.878 174.900 -0.079 0.000 1.025 765 G CA 0.119 45.197 45.100 -0.038 0.000 0.769 765 G HN 0.522 nan 8.290 nan 0.000 0.507 766 Q N -0.041 119.678 119.800 -0.134 0.000 2.237 766 Q HA 0.353 4.697 4.340 0.007 0.000 0.219 766 Q C 0.004 175.951 176.000 -0.088 0.000 0.999 766 Q CA -0.580 55.076 55.803 -0.245 0.000 0.959 766 Q CB 0.564 28.875 28.738 -0.712 0.000 1.173 766 Q HN 0.335 nan 8.270 nan 0.000 0.527 767 D N 0.146 120.508 120.400 -0.062 0.000 2.393 767 D HA 0.227 4.872 4.640 0.007 0.000 0.232 767 D C 0.338 176.736 176.300 0.164 0.000 1.192 767 D CA -0.088 53.939 54.000 0.045 0.000 0.882 767 D CB 0.877 41.700 40.800 0.037 0.000 1.038 767 D HN 0.522 nan 8.370 nan 0.000 0.499 768 A N 3.792 126.709 122.820 0.161 0.000 2.070 768 A HA -0.072 4.252 4.320 0.007 0.000 0.220 768 A C 2.047 179.705 177.584 0.123 0.000 1.159 768 A CA 1.555 53.705 52.037 0.189 0.000 0.656 768 A CB -0.198 18.873 19.000 0.119 0.000 0.800 768 A HN 0.614 nan 8.150 nan 0.000 0.453 769 A N -0.807 122.070 122.820 0.095 0.000 2.067 769 A HA -0.130 4.194 4.320 0.007 0.000 0.219 769 A C 1.893 179.520 177.584 0.072 0.000 1.158 769 A CA 1.255 53.330 52.037 0.064 0.000 0.661 769 A CB -0.393 18.639 19.000 0.053 0.000 0.801 769 A HN 0.644 nan 8.150 nan 0.000 0.452 770 Q N -0.469 119.404 119.800 0.121 0.000 2.482 770 Q HA -0.086 4.258 4.340 0.007 0.000 0.209 770 Q C 1.434 177.489 176.000 0.093 0.000 0.961 770 Q CA 0.453 56.336 55.803 0.133 0.000 0.945 770 Q CB -0.198 28.650 28.738 0.184 0.000 1.012 770 Q HN 0.726 nan 8.270 nan 0.000 0.515 771 N N 0.083 118.795 118.700 0.019 0.000 2.364 771 N HA -0.136 4.608 4.740 0.007 0.000 0.183 771 N C 1.336 176.802 175.510 -0.073 0.000 1.022 771 N CA 0.806 53.781 53.050 -0.125 0.000 0.883 771 N CB 0.037 38.450 38.487 -0.124 0.000 0.965 771 N HN 0.014 nan 8.380 nan 0.000 0.438 772 V N -0.284 119.618 119.914 -0.021 0.000 2.233 772 V HA -0.166 3.958 4.120 0.007 0.000 0.247 772 V C 2.255 178.343 176.094 -0.010 0.000 1.050 772 V CA 2.199 64.489 62.300 -0.017 0.000 1.010 772 V CB -1.142 30.681 31.823 0.000 0.000 0.637 772 V HN 0.564 nan 8.190 nan 0.000 0.444 773 G N -1.956 106.854 108.800 0.018 0.000 2.595 773 G HA2 -0.090 3.875 3.960 0.007 0.000 0.213 773 G HA3 -0.090 3.875 3.960 0.007 0.000 0.213 773 G C 1.731 176.661 174.900 0.049 0.000 1.141 773 G CA 0.727 45.852 45.100 0.042 0.000 0.806 773 G HN 0.461 nan 8.290 nan 0.000 0.530 774 S N 1.030 116.747 115.700 0.029 0.000 2.419 774 S HA -0.070 4.404 4.470 0.007 0.000 0.233 774 S C 2.442 177.021 174.600 -0.034 0.000 1.016 774 S CA 1.147 59.358 58.200 0.018 0.000 0.974 774 S CB -0.081 63.121 63.200 0.003 0.000 0.786 774 S HN 0.304 nan 8.310 nan 0.000 0.492 775 S N 1.676 117.336 115.700 -0.065 0.000 2.561 775 S HA 0.126 4.600 4.470 0.007 0.000 0.225 775 S C 0.439 175.042 174.600 0.004 0.000 0.977 775 S CA -0.155 58.005 58.200 -0.067 0.000 0.926 775 S CB -0.211 62.932 63.200 -0.096 0.000 0.769 775 S HN 0.442 nan 8.310 nan 0.000 0.533 776 N N 1.661 120.401 118.700 0.067 0.000 2.357 776 N HA 0.109 4.854 4.740 0.007 0.000 0.257 776 N C -0.477 175.200 175.510 0.277 0.000 1.250 776 N CA 0.401 53.552 53.050 0.168 0.000 0.862 776 N CB 0.473 39.176 38.487 0.361 0.000 1.066 776 N HN 0.269 nan 8.380 nan 0.000 0.468 777 C N 3.441 122.928 119.300 0.312 0.000 3.199 777 C HA 0.492 4.957 4.460 0.007 0.000 0.392 777 C C -1.030 174.181 174.990 0.369 0.000 1.050 777 C CA -0.989 58.222 59.018 0.322 0.000 1.222 777 C CB 0.268 28.092 27.740 0.140 0.000 1.595 777 C HN 0.765 nan 8.230 nan 0.000 0.560 778 I N 5.229 126.048 120.570 0.415 0.000 2.382 778 I HA 0.490 4.665 4.170 0.007 0.000 0.286 778 I C -0.010 176.222 176.117 0.193 0.000 1.002 778 I CA 0.372 61.891 61.300 0.364 0.000 1.135 778 I CB 1.571 39.824 38.000 0.421 0.000 1.288 778 I HN 0.777 nan 8.210 nan 0.000 0.448 779 T N 8.308 122.957 114.554 0.157 0.000 2.744 779 T HA 0.517 4.871 4.350 0.007 0.000 0.291 779 T C -0.270 174.479 174.700 0.082 0.000 0.957 779 T CA -0.268 61.888 62.100 0.093 0.000 1.002 779 T CB 0.612 69.527 68.868 0.078 0.000 0.919 779 T HN 0.362 nan 8.240 nan 0.000 0.468 780 L N 3.908 125.165 121.223 0.057 0.000 2.362 780 L HA 0.664 5.009 4.340 0.007 0.000 0.271 780 L C -0.349 176.550 176.870 0.048 0.000 1.002 780 L CA -0.818 54.063 54.840 0.068 0.000 0.818 780 L CB 1.977 44.094 42.059 0.097 0.000 1.298 780 L HN 0.439 nan 8.230 nan 0.000 0.420 781 M N 2.665 122.308 119.600 0.072 0.000 2.393 781 M HA 0.470 4.955 4.480 0.007 0.000 0.299 781 M C -1.052 175.321 176.300 0.121 0.000 1.103 781 M CA -0.354 54.989 55.300 0.072 0.000 0.910 781 M CB 2.997 35.622 32.600 0.041 0.000 1.659 781 M HN 0.525 nan 8.290 nan 0.000 0.445 782 E N 1.092 121.399 120.200 0.177 0.000 2.383 782 E HA 0.730 5.084 4.350 0.007 0.000 0.275 782 E C -1.466 175.214 176.600 0.134 0.000 0.918 782 E CA -0.737 55.758 56.400 0.159 0.000 0.764 782 E CB 2.416 32.238 29.700 0.204 0.000 1.252 782 E HN 0.782 nan 8.360 nan 0.000 0.449 783 A N 1.737 124.604 122.820 0.078 0.000 2.409 783 A HA 0.496 4.821 4.320 0.007 0.000 0.262 783 A C -0.224 177.393 177.584 0.054 0.000 1.113 783 A CA 0.076 52.149 52.037 0.059 0.000 0.790 783 A CB 1.016 20.038 19.000 0.035 0.000 1.046 783 A HN 0.356 nan 8.150 nan 0.000 0.496 784 S N 0.869 116.605 115.700 0.061 0.000 2.740 784 S HA 0.868 5.342 4.470 0.007 0.000 0.300 784 S C 0.116 174.735 174.600 0.033 0.000 1.147 784 S CA 0.628 58.856 58.200 0.047 0.000 0.871 784 S CB 1.197 64.454 63.200 0.096 0.000 1.173 784 S HN 2.726 nan 8.310 nan 0.000 0.510 785 G N 2.043 110.856 108.800 0.022 0.000 2.757 785 G HA2 -0.114 3.850 3.960 0.007 0.000 0.638 785 G HA3 -0.114 3.850 3.960 0.007 0.000 0.638 785 G C -2.281 172.624 174.900 0.009 0.000 1.344 785 G CA -0.239 44.871 45.100 0.018 0.000 0.855 785 G HN 0.596 nan 8.290 nan 0.000 0.537 786 P HA -0.023 nan 4.420 nan 0.000 0.215 786 P C 1.848 179.151 177.300 0.005 0.000 1.157 786 P CA 2.805 65.908 63.100 0.005 0.000 0.868 786 P CB -0.064 31.640 31.700 0.006 0.000 0.788 787 T N -5.739 108.820 114.554 0.008 0.000 3.145 787 T HA 0.225 4.580 4.350 0.007 0.000 0.255 787 T C 0.458 175.164 174.700 0.010 0.000 1.039 787 T CA -0.352 61.752 62.100 0.008 0.000 0.928 787 T CB -1.177 67.696 68.868 0.008 0.000 1.029 787 T HN 0.115 nan 8.240 nan 0.000 0.554 788 N N 1.228 119.935 118.700 0.012 0.000 2.747 788 N HA -0.174 4.570 4.740 0.007 0.000 0.249 788 N C 0.403 175.925 175.510 0.020 0.000 1.107 788 N CA 0.816 53.876 53.050 0.015 0.000 0.707 788 N CB -0.470 38.024 38.487 0.011 0.000 1.054 788 N HN 0.649 nan 8.380 nan 0.000 0.555 789 E N -0.489 119.724 120.200 0.021 0.000 2.473 789 E HA 0.037 4.391 4.350 0.007 0.000 0.204 789 E C -0.465 176.152 176.600 0.028 0.000 0.994 789 E CA -0.019 56.395 56.400 0.022 0.000 0.945 789 E CB 0.393 30.104 29.700 0.017 0.000 0.990 789 E HN 0.307 nan 8.360 nan 0.000 0.493 790 D N 1.208 121.629 120.400 0.035 0.000 2.304 790 D HA 0.145 4.790 4.640 0.007 0.000 0.247 790 D C -0.422 175.915 176.300 0.061 0.000 1.089 790 D CA -0.347 53.679 54.000 0.044 0.000 0.910 790 D CB 1.697 42.526 40.800 0.047 0.000 1.199 790 D HN -0.049 nan 8.370 nan 0.000 0.426 791 L N 3.219 124.477 121.223 0.058 0.000 2.255 791 L HA 0.209 4.554 4.340 0.007 0.000 0.289 791 L C -1.137 175.786 176.870 0.089 0.000 1.046 791 L CA -0.602 54.278 54.840 0.066 0.000 0.816 791 L CB 0.263 42.341 42.059 0.033 0.000 1.197 791 L HN 0.237 nan 8.230 nan 0.000 0.427 792 Y N 6.235 126.544 120.300 0.014 0.000 2.313 792 Y HA 0.586 5.140 4.550 0.007 0.000 0.332 792 Y C -0.713 175.198 175.900 0.018 0.000 1.071 792 Y CA -0.480 57.629 58.100 0.015 0.000 1.169 792 Y CB 0.950 39.417 38.460 0.012 0.000 1.192 792 Y HN 0.648 nan 8.280 nan 0.000 0.487 793 I N 5.954 126.080 120.570 -0.740 0.000 2.686 793 I HA 0.571 4.746 4.170 0.007 0.000 0.295 793 I C -1.478 174.243 176.117 -0.661 0.000 1.114 793 I CA -0.372 60.617 61.300 -0.518 0.000 1.038 793 I CB 1.695 39.564 38.000 -0.218 0.000 1.238 793 I HN 0.778 nan 8.210 nan 0.000 0.420 794 S N 5.690 121.173 115.700 -0.361 0.000 2.549 794 S HA 0.692 5.166 4.470 0.007 0.000 0.280 794 S C -1.295 173.272 174.600 -0.055 0.000 1.109 794 S CA -0.666 57.420 58.200 -0.190 0.000 0.905 794 S CB 1.589 64.748 63.200 -0.068 0.000 1.081 794 S HN 0.675 nan 8.310 nan 0.000 0.477 795 C N 2.255 121.539 119.300 -0.026 0.000 2.396 795 C HA 0.824 5.289 4.460 0.007 0.000 0.321 795 C C -0.163 174.842 174.990 0.025 0.000 1.233 795 C CA -0.338 58.690 59.018 0.016 0.000 1.440 795 C CB 1.137 28.883 27.740 0.009 0.000 2.110 795 C HN 0.972 nan 8.230 nan 0.000 0.473 796 T N 4.936 119.520 114.554 0.050 0.000 2.786 796 T HA 0.545 4.899 4.350 0.007 0.000 0.283 796 T C -0.436 174.296 174.700 0.053 0.000 0.992 796 T CA -0.252 61.862 62.100 0.024 0.000 0.954 796 T CB 0.797 69.657 68.868 -0.013 0.000 0.934 796 T HN 0.563 nan 8.240 nan 0.000 0.440 797 M N 5.209 124.826 119.600 0.030 0.000 2.022 797 M HA 0.273 4.758 4.480 0.007 0.000 0.298 797 M C -1.930 174.379 176.300 0.015 0.000 0.909 797 M CA -2.106 53.232 55.300 0.063 0.000 0.914 797 M CB 2.561 35.194 32.600 0.056 0.000 1.486 797 M HN 0.267 nan 8.290 nan 0.000 0.415 798 P HA 0.001 nan 4.420 nan 0.000 0.241 798 P C 0.055 177.357 177.300 0.003 0.000 1.191 798 P CA 0.655 63.715 63.100 -0.066 0.000 0.771 798 P CB 0.235 31.803 31.700 -0.220 0.000 0.929 799 S N -0.874 114.862 115.700 0.061 0.000 2.472 799 S HA 0.356 4.830 4.470 0.007 0.000 0.191 799 S C -0.195 174.456 174.600 0.084 0.000 1.244 799 S CA -0.660 57.584 58.200 0.072 0.000 1.227 799 S CB -1.101 62.157 63.200 0.098 0.000 1.381 799 S HN -0.086 nan 8.310 nan 0.000 0.394 800 I N 2.246 122.863 120.570 0.079 0.000 2.363 800 I HA 0.212 4.386 4.170 0.007 0.000 0.292 800 I C 0.081 176.271 176.117 0.122 0.000 1.075 800 I CA -0.054 61.316 61.300 0.116 0.000 1.333 800 I CB 0.559 38.620 38.000 0.101 0.000 1.415 800 I HN 0.422 nan 8.210 nan 0.000 0.502 801 E N 7.394 127.694 120.200 0.167 0.000 2.089 801 E HA 0.607 4.962 4.350 0.007 0.000 0.284 801 E C -0.653 175.988 176.600 0.069 0.000 1.023 801 E CA -0.092 56.376 56.400 0.114 0.000 0.819 801 E CB 1.679 31.453 29.700 0.122 0.000 1.076 801 E HN 0.475 nan 8.360 nan 0.000 0.396 802 I N 1.516 122.075 120.570 -0.018 0.000 3.093 802 I HA 0.695 4.870 4.170 0.007 0.000 0.308 802 I C -0.936 175.114 176.117 -0.110 0.000 1.303 802 I CA -0.574 60.645 61.300 -0.136 0.000 0.975 802 I CB 2.232 40.167 38.000 -0.108 0.000 1.286 802 I HN 0.595 nan 8.210 nan 0.000 0.459 803 G N 0.466 109.176 108.800 -0.150 0.000 2.673 803 G HA2 0.447 4.411 3.960 0.007 0.000 0.292 803 G HA3 0.447 4.411 3.960 0.007 0.000 0.292 803 G C -0.443 174.386 174.900 -0.118 0.000 1.450 803 G CA 0.261 45.293 45.100 -0.112 0.000 0.837 803 G HN 0.612 nan 8.290 nan 0.000 0.505 804 T N -2.700 111.794 114.554 -0.099 0.000 3.084 804 T HA 0.498 4.853 4.350 0.007 0.000 0.270 804 T C 0.107 174.757 174.700 -0.084 0.000 1.008 804 T CA 0.266 62.313 62.100 -0.088 0.000 0.900 804 T CB 0.417 69.242 68.868 -0.072 0.000 1.084 804 T HN 1.284 nan 8.240 nan 0.000 0.538 805 V N 0.324 120.181 119.914 -0.095 0.000 2.888 805 V HA 0.766 4.891 4.120 0.007 0.000 0.309 805 V C -0.028 176.016 176.094 -0.084 0.000 1.114 805 V CA 0.765 63.009 62.300 -0.093 0.000 0.940 805 V CB 1.064 32.813 31.823 -0.122 0.000 1.021 805 V HN 1.092 nan 8.190 nan 0.000 0.426 806 G N 3.549 112.310 108.800 -0.064 0.000 2.730 806 G HA2 0.452 4.417 3.960 0.007 0.000 0.686 806 G HA3 0.452 4.417 3.960 0.007 0.000 0.686 806 G C 0.827 175.703 174.900 -0.039 0.000 1.343 806 G CA 0.220 45.291 45.100 -0.048 0.000 0.826 806 G HN 2.771 nan 8.290 nan 0.000 0.582 807 G N -0.245 108.542 108.800 -0.022 0.000 2.596 807 G HA2 0.161 4.126 3.960 0.007 0.000 0.295 807 G HA3 0.161 4.126 3.960 0.007 0.000 0.295 807 G C 1.938 176.833 174.900 -0.008 0.000 1.240 807 G CA 1.968 47.060 45.100 -0.013 0.000 0.985 807 G HN 2.522 nan 8.290 nan 0.000 0.555 808 G N -0.564 108.231 108.800 -0.010 0.000 2.559 808 G HA2 0.191 4.156 3.960 0.007 0.000 0.216 808 G HA3 0.191 4.156 3.960 0.007 0.000 0.216 808 G C 1.826 176.716 174.900 -0.016 0.000 1.126 808 G CA 2.230 47.329 45.100 -0.001 0.000 0.778 808 G HN 1.923 nan 8.290 nan 0.000 0.543 809 T N -1.811 112.721 114.554 -0.036 0.000 3.118 809 T HA 0.006 4.361 4.350 0.007 0.000 0.260 809 T C 1.812 176.490 174.700 -0.037 0.000 1.139 809 T CA 0.710 62.784 62.100 -0.044 0.000 1.085 809 T CB -0.182 68.649 68.868 -0.062 0.000 0.934 809 T HN 0.098 nan 8.240 nan 0.000 0.518 810 N N 0.965 119.648 118.700 -0.028 0.000 2.463 810 N HA 0.209 4.954 4.740 0.007 0.000 0.181 810 N C 0.282 175.774 175.510 -0.030 0.000 1.078 810 N CA 0.184 53.217 53.050 -0.027 0.000 0.902 810 N CB -0.156 38.320 38.487 -0.019 0.000 0.970 810 N HN 0.521 nan 8.380 nan 0.000 0.451 811 L N 0.851 122.061 121.223 -0.022 0.000 2.350 811 L HA 0.217 4.562 4.340 0.007 0.000 0.275 811 L C 1.770 178.608 176.870 -0.052 0.000 1.099 811 L CA -0.457 54.365 54.840 -0.031 0.000 0.808 811 L CB 1.144 43.213 42.059 0.016 0.000 1.149 811 L HN -0.095 nan 8.230 nan 0.000 0.442 812 L N 2.288 123.457 121.223 -0.091 0.000 2.012 812 L HA -0.135 4.210 4.340 0.007 0.000 0.210 812 L C -0.373 176.456 176.870 -0.069 0.000 1.073 812 L CA 1.531 56.316 54.840 -0.091 0.000 0.748 812 L CB -1.510 40.471 42.059 -0.129 0.000 0.891 812 L HN 0.593 nan 8.230 nan 0.000 0.431 813 P HA -0.175 nan 4.420 nan 0.000 0.216 813 P C 1.428 178.715 177.300 -0.021 0.000 1.153 813 P CA 1.087 64.164 63.100 -0.038 0.000 0.848 813 P CB -0.069 31.619 31.700 -0.020 0.000 0.787 814 Q N -0.242 119.549 119.800 -0.015 0.000 2.172 814 Q HA -0.136 4.208 4.340 0.007 0.000 0.200 814 Q C 2.008 177.995 176.000 -0.022 0.000 0.964 814 Q CA 1.297 57.092 55.803 -0.013 0.000 0.855 814 Q CB -1.132 27.600 28.738 -0.011 0.000 0.918 814 Q HN 0.456 nan 8.270 nan 0.000 0.444 815 Q N 0.669 120.451 119.800 -0.029 0.000 2.170 815 Q HA -0.031 4.313 4.340 0.007 0.000 0.203 815 Q C 2.098 178.084 176.000 -0.023 0.000 0.976 815 Q CA 1.307 57.092 55.803 -0.030 0.000 0.858 815 Q CB -0.178 28.538 28.738 -0.037 0.000 0.907 815 Q HN 0.494 nan 8.270 nan 0.000 0.433 816 A N 0.212 123.018 122.820 -0.023 0.000 1.902 816 A HA -0.189 4.135 4.320 0.007 0.000 0.217 816 A C 2.280 179.861 177.584 -0.006 0.000 1.181 816 A CA 1.241 53.268 52.037 -0.016 0.000 0.623 816 A CB -0.856 18.132 19.000 -0.020 0.000 0.818 816 A HN 0.475 nan 8.150 nan 0.000 0.443 817 C N -0.875 118.422 119.300 -0.005 0.000 2.440 817 C HA 0.020 4.485 4.460 0.007 0.000 0.278 817 C C 2.628 177.620 174.990 0.004 0.000 1.295 817 C CA 0.858 59.878 59.018 0.004 0.000 1.738 817 C CB -1.450 26.293 27.740 0.004 0.000 1.987 817 C HN 0.619 nan 8.230 nan 0.000 0.492 818 L N 0.093 121.312 121.223 -0.008 0.000 2.093 818 L HA -0.199 4.145 4.340 0.007 0.000 0.208 818 L C 2.744 179.617 176.870 0.006 0.000 1.085 818 L CA 1.455 56.288 54.840 -0.011 0.000 0.755 818 L CB -0.669 41.374 42.059 -0.026 0.000 0.904 818 L HN 0.426 nan 8.230 nan 0.000 0.435 819 Q N -0.662 119.141 119.800 0.005 0.000 2.124 819 Q HA -0.212 4.133 4.340 0.007 0.000 0.202 819 Q C 2.341 178.359 176.000 0.030 0.000 0.977 819 Q CA 1.433 57.243 55.803 0.013 0.000 0.850 819 Q CB -0.115 28.624 28.738 0.002 0.000 0.901 819 Q HN 0.489 nan 8.270 nan 0.000 0.429 820 M N -0.030 119.589 119.600 0.030 0.000 2.144 820 M HA -0.216 4.269 4.480 0.007 0.000 0.260 820 M C 1.531 177.884 176.300 0.088 0.000 1.067 820 M CA 1.411 56.739 55.300 0.046 0.000 1.095 820 M CB -0.030 32.595 32.600 0.042 0.000 1.365 820 M HN 0.231 nan 8.290 nan 0.000 0.406 821 L N -1.381 119.901 121.223 0.098 0.000 2.567 821 L HA 0.214 4.558 4.340 0.007 0.000 0.225 821 L C 1.231 178.220 176.870 0.199 0.000 1.119 821 L CA 0.122 55.071 54.840 0.180 0.000 0.871 821 L CB -0.145 41.956 42.059 0.070 0.000 1.036 821 L HN 0.544 nan 8.230 nan 0.000 0.459 822 G N 1.021 109.887 108.800 0.111 0.000 2.176 822 G HA2 -0.254 3.710 3.960 0.007 0.000 0.252 822 G HA3 -0.254 3.710 3.960 0.007 0.000 0.252 822 G C 0.542 175.484 174.900 0.070 0.000 1.024 822 G CA 0.408 45.563 45.100 0.091 0.000 0.755 822 G HN 0.381 nan 8.290 nan 0.000 0.507 823 V N -3.444 116.494 119.914 0.039 0.000 3.166 823 V HA 0.492 4.616 4.120 0.007 0.000 0.332 823 V C 0.618 176.705 176.094 -0.012 0.000 1.434 823 V CA 0.321 62.626 62.300 0.010 0.000 1.121 823 V CB 0.893 32.708 31.823 -0.014 0.000 1.062 823 V HN 0.413 nan 8.190 nan 0.000 0.489 824 Q N 2.049 121.843 119.800 -0.009 0.000 2.337 824 Q HA 0.470 4.814 4.340 0.007 0.000 0.270 824 Q C 0.783 176.767 176.000 -0.027 0.000 1.002 824 Q CA 1.863 57.653 55.803 -0.022 0.000 0.888 824 Q CB 0.970 29.698 28.738 -0.018 0.000 1.222 824 Q HN 1.185 nan 8.270 nan 0.000 0.400 825 G N 2.651 111.426 108.800 -0.041 0.000 2.698 825 G HA2 -0.186 3.779 3.960 0.007 0.000 0.233 825 G HA3 -0.186 3.779 3.960 0.007 0.000 0.233 825 G C -0.625 174.242 174.900 -0.055 0.000 1.352 825 G CA -0.247 44.825 45.100 -0.048 0.000 0.879 825 G HN 1.032 nan 8.290 nan 0.000 0.567 826 A N -1.299 121.485 122.820 -0.060 0.000 2.340 826 A HA 0.536 4.861 4.320 0.007 0.000 0.268 826 A C 0.798 178.365 177.584 -0.028 0.000 1.100 826 A CA 0.724 52.720 52.037 -0.068 0.000 0.803 826 A CB 0.898 19.848 19.000 -0.084 0.000 1.043 826 A HN 2.293 nan 8.150 nan 0.000 0.488 827 C N 4.200 123.489 119.300 -0.019 0.000 2.168 827 C HA 0.328 4.793 4.460 0.007 0.000 0.333 827 C C 1.598 176.606 174.990 0.030 0.000 1.106 827 C CA -0.757 58.266 59.018 0.008 0.000 1.574 827 C CB -1.171 26.576 27.740 0.011 0.000 2.055 827 C HN 0.924 nan 8.230 nan 0.000 0.473 828 K N 2.461 122.882 120.400 0.034 0.000 2.074 828 K HA -0.137 4.188 4.320 0.007 0.000 0.209 828 K C 1.416 178.053 176.600 0.061 0.000 1.048 828 K CA 2.010 58.330 56.287 0.056 0.000 0.926 828 K CB -0.036 32.489 32.500 0.043 0.000 0.713 828 K HN 0.762 nan 8.250 nan 0.000 0.444 829 D N 0.211 120.638 120.400 0.045 0.000 2.084 829 D HA -0.128 4.517 4.640 0.007 0.000 0.194 829 D C 0.662 176.992 176.300 0.051 0.000 0.990 829 D CA 1.159 55.185 54.000 0.043 0.000 0.826 829 D CB -0.146 40.673 40.800 0.032 0.000 0.971 829 D HN 0.092 nan 8.370 nan 0.000 0.453 830 N N -0.151 118.580 118.700 0.051 0.000 2.664 830 N HA 0.240 4.984 4.740 0.007 0.000 0.257 830 N C -2.910 172.638 175.510 0.062 0.000 1.108 830 N CA -1.852 51.232 53.050 0.056 0.000 0.822 830 N CB 1.386 39.898 38.487 0.042 0.000 1.199 830 N HN -0.268 nan 8.380 nan 0.000 0.529 831 P HA 0.159 nan 4.420 nan 0.000 0.258 831 P C 0.719 178.055 177.300 0.061 0.000 1.187 831 P CA 0.846 64.006 63.100 0.099 0.000 0.767 831 P CB 0.538 32.392 31.700 0.256 0.000 0.770 832 G N 3.167 111.974 108.800 0.011 0.000 2.316 832 G HA2 -0.232 3.733 3.960 0.007 0.000 0.203 832 G HA3 -0.232 3.733 3.960 0.007 0.000 0.203 832 G C 1.215 176.117 174.900 0.002 0.000 0.999 832 G CA 0.162 45.265 45.100 0.005 0.000 0.649 832 G HN 0.463 nan 8.290 nan 0.000 0.489 833 E N 1.268 121.475 120.200 0.011 0.000 2.085 833 E HA -0.048 4.306 4.350 0.007 0.000 0.194 833 E C 2.314 178.916 176.600 0.002 0.000 0.994 833 E CA 1.840 58.248 56.400 0.012 0.000 0.801 833 E CB -0.244 29.469 29.700 0.023 0.000 0.743 833 E HN 0.492 nan 8.360 nan 0.000 0.453 834 N N -0.115 118.581 118.700 -0.007 0.000 2.120 834 N HA -0.116 4.628 4.740 0.007 0.000 0.188 834 N C 1.536 177.026 175.510 -0.033 0.000 1.024 834 N CA 1.535 54.575 53.050 -0.016 0.000 0.852 834 N CB -0.561 37.912 38.487 -0.024 0.000 1.003 834 N HN 0.252 nan 8.380 nan 0.000 0.424 835 A N 1.212 124.009 122.820 -0.039 0.000 1.930 835 A HA -0.079 4.246 4.320 0.007 0.000 0.217 835 A C 2.246 179.808 177.584 -0.036 0.000 1.175 835 A CA 1.085 53.094 52.037 -0.047 0.000 0.627 835 A CB -0.346 18.625 19.000 -0.048 0.000 0.815 835 A HN 0.226 nan 8.150 nan 0.000 0.443 836 R N -1.162 119.325 120.500 -0.022 0.000 2.075 836 R HA -0.153 4.191 4.340 0.007 0.000 0.232 836 R C 2.476 178.758 176.300 -0.029 0.000 1.126 836 R CA 1.568 57.659 56.100 -0.016 0.000 0.963 836 R CB -0.239 30.060 30.300 -0.001 0.000 0.858 836 R HN 0.617 nan 8.270 nan 0.000 0.435 837 Q N 0.997 120.778 119.800 -0.033 0.000 2.084 837 Q HA -0.141 4.204 4.340 0.007 0.000 0.202 837 Q C 1.863 177.783 176.000 -0.133 0.000 0.978 837 Q CA 1.320 57.088 55.803 -0.059 0.000 0.844 837 Q CB -0.239 28.488 28.738 -0.018 0.000 0.898 837 Q HN 0.221 nan 8.270 nan 0.000 0.426 838 L N 0.039 121.198 121.223 -0.107 0.000 2.093 838 L HA 0.032 4.377 4.340 0.007 0.000 0.208 838 L C 2.042 178.857 176.870 -0.092 0.000 1.085 838 L CA 2.119 56.885 54.840 -0.123 0.000 0.755 838 L CB -1.070 40.933 42.059 -0.094 0.000 0.904 838 L HN 0.256 nan 8.230 nan 0.000 0.435 839 A N -0.553 122.234 122.820 -0.056 0.000 1.930 839 A HA -0.171 4.153 4.320 0.007 0.000 0.217 839 A C 2.387 179.949 177.584 -0.038 0.000 1.175 839 A CA 1.431 53.457 52.037 -0.019 0.000 0.627 839 A CB -0.472 18.527 19.000 -0.002 0.000 0.815 839 A HN 0.476 nan 8.150 nan 0.000 0.443 840 R N -0.550 119.911 120.500 -0.065 0.000 2.081 840 R HA -0.035 4.309 4.340 0.007 0.000 0.235 840 R C 1.967 178.198 176.300 -0.115 0.000 1.131 840 R CA 1.524 57.582 56.100 -0.070 0.000 0.960 840 R CB -0.519 29.746 30.300 -0.058 0.000 0.856 840 R HN 0.569 nan 8.270 nan 0.000 0.436 841 I N 0.393 120.835 120.570 -0.214 0.000 2.226 841 I HA -0.241 3.933 4.170 0.007 0.000 0.245 841 I C 2.328 178.366 176.117 -0.132 0.000 1.100 841 I CA 1.024 62.155 61.300 -0.282 0.000 1.374 841 I CB -0.217 37.498 38.000 -0.474 0.000 1.057 841 I HN -0.052 nan 8.210 nan 0.000 0.413 842 V N 0.020 119.888 119.914 -0.077 0.000 2.295 842 V HA -0.352 3.773 4.120 0.007 0.000 0.246 842 V C 2.581 178.658 176.094 -0.029 0.000 1.049 842 V CA 1.995 64.282 62.300 -0.022 0.000 1.024 842 V CB -0.507 31.346 31.823 0.051 0.000 0.648 842 V HN 0.640 nan 8.190 nan 0.000 0.447 843 C N 0.791 120.076 119.300 -0.025 0.000 2.425 843 C HA -0.064 4.401 4.460 0.007 0.000 0.277 843 C C 2.914 177.890 174.990 -0.024 0.000 1.280 843 C CA 0.945 59.952 59.018 -0.019 0.000 1.744 843 C CB -1.536 26.198 27.740 -0.010 0.000 1.989 843 C HN 0.656 nan 8.230 nan 0.000 0.491 844 G N -0.603 108.179 108.800 -0.030 0.000 2.402 844 G HA2 -0.129 3.836 3.960 0.007 0.000 0.216 844 G HA3 -0.129 3.836 3.960 0.007 0.000 0.216 844 G C 1.769 176.660 174.900 -0.015 0.000 1.162 844 G CA 1.512 46.602 45.100 -0.017 0.000 0.777 844 G HN 0.534 nan 8.290 nan 0.000 0.539 845 T N 0.933 115.471 114.554 -0.026 0.000 2.821 845 T HA -0.079 4.276 4.350 0.007 0.000 0.267 845 T C 2.516 177.192 174.700 -0.040 0.000 1.046 845 T CA 1.027 63.113 62.100 -0.023 0.000 1.139 845 T CB -0.192 68.659 68.868 -0.027 0.000 0.871 845 T HN 0.048 nan 8.240 nan 0.000 0.454 846 V N 1.702 121.584 119.914 -0.053 0.000 2.287 846 V HA -0.212 3.912 4.120 0.007 0.000 0.248 846 V C 2.461 178.531 176.094 -0.040 0.000 1.053 846 V CA 1.888 64.143 62.300 -0.075 0.000 1.027 846 V CB -0.576 31.210 31.823 -0.063 0.000 0.646 846 V HN 0.481 nan 8.190 nan 0.000 0.447 847 M N -0.251 119.335 119.600 -0.022 0.000 2.108 847 M HA -0.190 4.294 4.480 0.007 0.000 0.261 847 M C 2.156 178.456 176.300 -0.001 0.000 1.066 847 M CA 2.221 57.513 55.300 -0.014 0.000 1.107 847 M CB -0.295 32.289 32.600 -0.026 0.000 1.356 847 M HN 0.365 nan 8.290 nan 0.000 0.406 848 A N 0.013 122.834 122.820 0.001 0.000 1.908 848 A HA -0.089 4.236 4.320 0.007 0.000 0.218 848 A C 2.258 179.866 177.584 0.040 0.000 1.181 848 A CA 1.920 53.967 52.037 0.016 0.000 0.627 848 A CB -1.658 17.353 19.000 0.018 0.000 0.818 848 A HN 0.635 nan 8.150 nan 0.000 0.445 849 G N -0.696 108.125 108.800 0.035 0.000 2.408 849 G HA2 -0.162 3.803 3.960 0.007 0.000 0.217 849 G HA3 -0.162 3.803 3.960 0.007 0.000 0.217 849 G C 1.410 176.471 174.900 0.268 0.000 1.150 849 G CA 0.925 46.097 45.100 0.119 0.000 0.776 849 G HN 0.481 nan 8.290 nan 0.000 0.542 850 E N 0.393 120.679 120.200 0.143 0.000 2.051 850 E HA -0.044 4.310 4.350 0.007 0.000 0.192 850 E C 2.638 179.286 176.600 0.081 0.000 0.991 850 E CA 0.341 56.827 56.400 0.142 0.000 0.799 850 E CB -0.434 29.311 29.700 0.075 0.000 0.748 850 E HN 0.396 nan 8.360 nan 0.000 0.449 851 L N 0.661 121.914 121.223 0.050 0.000 1.990 851 L HA -0.239 4.105 4.340 0.007 0.000 0.213 851 L C 2.741 179.627 176.870 0.026 0.000 1.072 851 L CA 1.475 56.330 54.840 0.025 0.000 0.755 851 L CB -0.381 41.686 42.059 0.013 0.000 0.889 851 L HN 0.131 nan 8.230 nan 0.000 0.432 852 S N -0.373 115.351 115.700 0.040 0.000 2.348 852 S HA -0.201 4.273 4.470 0.007 0.000 0.221 852 S C 1.861 176.460 174.600 -0.002 0.000 1.033 852 S CA 1.544 59.760 58.200 0.026 0.000 1.010 852 S CB -0.281 62.944 63.200 0.042 0.000 0.891 852 S HN 0.309 nan 8.310 nan 0.000 0.442 853 L N 1.611 122.822 121.223 -0.020 0.000 2.046 853 L HA 0.033 4.378 4.340 0.007 0.000 0.208 853 L C 2.215 179.036 176.870 -0.082 0.000 1.077 853 L CA 1.862 56.625 54.840 -0.129 0.000 0.747 853 L CB -0.695 41.118 42.059 -0.409 0.000 0.896 853 L HN 0.295 nan 8.230 nan 0.000 0.432 854 M N -0.491 119.087 119.600 -0.037 0.000 2.159 854 M HA -0.126 4.358 4.480 0.007 0.000 0.263 854 M C 2.411 178.701 176.300 -0.016 0.000 1.063 854 M CA 1.719 57.007 55.300 -0.020 0.000 1.110 854 M CB -1.716 30.886 32.600 0.003 0.000 1.374 854 M HN 0.461 nan 8.290 nan 0.000 0.411 855 A N 0.150 122.964 122.820 -0.011 0.000 1.898 855 A HA 0.026 4.350 4.320 0.007 0.000 0.216 855 A C 2.432 180.007 177.584 -0.014 0.000 1.181 855 A CA 2.013 54.045 52.037 -0.008 0.000 0.620 855 A CB -0.876 18.122 19.000 -0.002 0.000 0.819 855 A HN 0.472 nan 8.150 nan 0.000 0.442 856 A N -0.378 122.428 122.820 -0.024 0.000 1.933 856 A HA -0.007 4.317 4.320 0.007 0.000 0.218 856 A C 2.147 179.712 177.584 -0.031 0.000 1.175 856 A CA 1.460 53.480 52.037 -0.028 0.000 0.628 856 A CB -0.521 18.455 19.000 -0.040 0.000 0.814 856 A HN 0.474 nan 8.150 nan 0.000 0.444 857 L N -1.103 120.098 121.223 -0.037 0.000 2.109 857 L HA -0.101 4.244 4.340 0.007 0.000 0.207 857 L C 3.052 179.910 176.870 -0.020 0.000 1.086 857 L CA 0.892 55.712 54.840 -0.033 0.000 0.760 857 L CB -0.478 41.558 42.059 -0.039 0.000 0.910 857 L HN 0.416 nan 8.230 nan 0.000 0.437 858 A N 0.029 122.840 122.820 -0.015 0.000 1.930 858 A HA -0.083 4.242 4.320 0.007 0.000 0.217 858 A C 2.451 180.031 177.584 -0.007 0.000 1.175 858 A CA 1.598 53.631 52.037 -0.007 0.000 0.627 858 A CB -0.534 18.465 19.000 -0.003 0.000 0.815 858 A HN 0.376 nan 8.150 nan 0.000 0.443 859 A N -1.409 121.406 122.820 -0.008 0.000 2.016 859 A HA 0.442 4.767 4.320 0.007 0.000 0.217 859 A C 1.647 179.226 177.584 -0.008 0.000 1.162 859 A CA 1.470 53.503 52.037 -0.007 0.000 0.662 859 A CB -1.061 17.935 19.000 -0.006 0.000 0.812 859 A HN 2.130 nan 8.150 nan 0.000 0.450 860 G N 0.000 108.793 108.800 -0.012 0.000 5.446 860 G HA2 0.000 3.964 3.960 0.007 0.000 0.244 860 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 860 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 860 G HN 0.000 nan 8.290 nan 0.000 0.925