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 1hwj_1_B DATA FIRST_RESID 463 DATA SEQUENCE SDAEIIQLVN AKHIPAYKLE 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 0.000 174.601 174.600 0.002 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 1.615 122.017 120.400 0.003 0.000 2.116 464 D HA -0.012 4.629 4.640 0.002 0.000 0.193 464 D C 2.302 178.599 176.300 -0.005 0.000 0.998 464 D CA 2.355 56.355 54.000 -0.001 0.000 0.836 464 D CB -0.798 40.002 40.800 0.001 0.000 0.951 464 D HN 0.791 nan 8.370 nan 0.000 0.449 465 A N 0.696 123.513 122.820 -0.004 0.000 1.940 465 A HA -0.251 4.070 4.320 0.002 0.000 0.219 465 A C 2.073 179.654 177.584 -0.005 0.000 1.176 465 A CA 1.818 53.852 52.037 -0.006 0.000 0.631 465 A CB -0.569 18.429 19.000 -0.004 0.000 0.814 465 A HN 0.254 nan 8.150 nan 0.000 0.446 466 E N -0.337 119.861 120.200 -0.003 0.000 2.046 466 E HA -0.090 4.261 4.350 0.002 0.000 0.190 466 E C 1.882 178.480 176.600 -0.002 0.000 0.982 466 E CA 1.199 57.598 56.400 -0.002 0.000 0.800 466 E CB -0.266 29.434 29.700 -0.000 0.000 0.756 466 E HN 0.694 nan 8.360 nan 0.000 0.449 467 I N 0.991 121.559 120.570 -0.003 0.000 2.361 467 I HA -0.248 3.923 4.170 0.002 0.000 0.251 467 I C 2.283 178.395 176.117 -0.009 0.000 1.133 467 I CA 0.930 62.228 61.300 -0.005 0.000 1.413 467 I CB -0.253 37.744 38.000 -0.005 0.000 1.073 467 I HN 0.132 nan 8.210 nan 0.000 0.424 468 I N 0.426 120.989 120.570 -0.011 0.000 2.252 468 I HA -0.288 3.883 4.170 0.002 0.000 0.245 468 I C 2.650 178.757 176.117 -0.016 0.000 1.102 468 I CA 1.256 62.546 61.300 -0.017 0.000 1.385 468 I CB -0.213 37.777 38.000 -0.018 0.000 1.064 468 I HN 0.259 nan 8.210 nan 0.000 0.414 469 Q N 0.750 120.543 119.800 -0.012 0.000 2.245 469 Q HA -0.117 4.224 4.340 0.002 0.000 0.201 469 Q C 1.917 177.912 176.000 -0.008 0.000 0.955 469 Q CA 1.369 57.165 55.803 -0.012 0.000 0.870 469 Q CB -0.194 28.538 28.738 -0.009 0.000 0.945 469 Q HN 0.335 nan 8.270 nan 0.000 0.461 470 L N -0.890 120.334 121.223 0.001 0.000 2.056 470 L HA -0.085 4.256 4.340 0.002 0.000 0.207 470 L C 2.084 178.964 176.870 0.017 0.000 1.078 470 L CA 1.168 56.018 54.840 0.018 0.000 0.749 470 L CB -0.470 41.600 42.059 0.019 0.000 0.901 470 L HN 0.090 nan 8.230 nan 0.000 0.433 471 V N -0.508 119.403 119.914 -0.004 0.000 2.379 471 V HA -0.206 3.915 4.120 0.002 0.000 0.245 471 V C 2.170 178.241 176.094 -0.038 0.000 1.044 471 V CA 1.412 63.701 62.300 -0.019 0.000 1.036 471 V CB -0.687 31.119 31.823 -0.028 0.000 0.664 471 V HN 0.482 nan 8.190 nan 0.000 0.453 472 N N 0.754 119.431 118.700 -0.038 0.000 2.430 472 N HA -0.084 4.657 4.740 0.002 0.000 0.186 472 N C 1.054 176.518 175.510 -0.076 0.000 1.032 472 N CA 1.144 54.165 53.050 -0.049 0.000 0.893 472 N CB -0.183 38.281 38.487 -0.038 0.000 0.957 472 N HN 0.475 nan 8.380 nan 0.000 0.442 473 A N 1.323 124.091 122.820 -0.087 0.000 3.056 473 A HA 0.156 4.477 4.320 0.002 0.000 0.274 473 A C 1.013 178.417 177.584 -0.300 0.000 1.661 473 A CA -0.366 51.567 52.037 -0.172 0.000 1.363 473 A CB -0.300 18.633 19.000 -0.111 0.000 1.139 473 A HN 0.169 nan 8.150 nan 0.000 0.598 474 K N 0.038 120.304 120.400 -0.224 0.000 2.935 474 K HA -0.427 3.894 4.320 0.002 0.000 0.195 474 K C 1.323 177.847 176.600 -0.126 0.000 0.799 474 K CA 2.742 58.920 56.287 -0.183 0.000 0.940 474 K CB -1.305 31.088 32.500 -0.178 0.000 1.509 474 K HN 0.907 nan 8.250 nan 0.000 0.594 475 H N 0.196 119.242 119.070 -0.039 0.000 2.211 475 H HA -0.213 4.344 4.556 0.002 0.000 0.256 475 H C 0.590 175.877 175.328 -0.068 0.000 1.157 475 H CA 1.723 57.744 56.048 -0.044 0.000 1.270 475 H CB -0.590 29.150 29.762 -0.037 0.000 1.531 475 H HN 0.238 nan 8.280 nan 0.000 0.580 476 I N 1.604 122.208 120.570 0.055 0.000 2.331 476 I HA 0.269 4.440 4.170 0.002 0.000 0.292 476 I C -2.300 173.744 176.117 -0.121 0.000 0.998 476 I CA -2.116 59.155 61.300 -0.049 0.000 1.267 476 I CB 1.612 39.590 38.000 -0.036 0.000 1.386 476 I HN -0.054 nan 8.210 nan 0.000 0.476 477 P HA 0.262 nan 4.420 nan 0.000 0.284 477 P C 0.412 177.533 177.300 -0.299 0.000 1.258 477 P CA -0.532 62.376 63.100 -0.320 0.000 0.824 477 P CB 1.329 32.644 31.700 -0.642 0.000 1.038 478 A N 2.197 124.930 122.820 -0.146 0.000 1.997 478 A HA -0.249 4.072 4.320 0.002 0.000 0.221 478 A C 1.686 179.264 177.584 -0.011 0.000 1.172 478 A CA 2.098 54.105 52.037 -0.051 0.000 0.645 478 A CB -1.887 17.122 19.000 0.014 0.000 0.813 478 A HN 0.780 nan 8.150 nan 0.000 0.454 479 Y N -2.329 117.970 120.300 -0.001 0.000 2.578 479 Y HA 0.310 4.863 4.550 0.006 0.000 0.297 479 Y C 0.981 176.886 175.900 0.009 0.000 1.176 479 Y CA 0.544 58.645 58.100 0.002 0.000 1.315 479 Y CB 0.152 38.614 38.460 0.004 0.000 1.031 479 Y HN -0.016 nan 8.280 nan 0.000 0.524 480 K N 1.176 121.465 120.400 -0.185 0.000 2.570 480 K HA 0.303 4.624 4.320 0.002 0.000 0.210 480 K C 0.744 177.320 176.600 -0.040 0.000 1.048 480 K CA 0.037 56.260 56.287 -0.107 0.000 1.167 480 K CB 0.170 32.542 32.500 -0.213 0.000 0.892 480 K HN 0.512 nan 8.250 nan 0.000 0.480 481 L N -0.267 120.951 121.223 -0.007 0.000 2.307 481 L HA 0.009 4.350 4.340 0.002 0.000 0.211 481 L C 1.426 178.315 176.870 0.031 0.000 1.099 481 L CA 0.666 55.507 54.840 0.003 0.000 0.816 481 L CB 0.123 42.181 42.059 -0.001 0.000 0.952 481 L HN 0.033 nan 8.230 nan 0.000 0.455 482 E N -0.472 119.764 120.200 0.060 0.000 2.481 482 E HA -0.101 4.250 4.350 0.002 0.000 0.195 482 E C 1.974 178.625 176.600 0.084 0.000 1.047 482 E CA 1.073 57.534 56.400 0.101 0.000 0.867 482 E CB 0.089 29.865 29.700 0.127 0.000 0.858 482 E HN 0.460 nan 8.360 nan 0.000 0.513 483 T N -2.511 112.075 114.554 0.053 0.000 2.983 483 T HA 0.105 4.456 4.350 0.002 0.000 0.250 483 T C 1.796 176.507 174.700 0.018 0.000 1.037 483 T CA 0.158 62.281 62.100 0.038 0.000 1.142 483 T CB -0.137 68.750 68.868 0.032 0.000 0.876 483 T HN 0.004 nan 8.240 nan 0.000 0.455 484 L N 0.636 121.865 121.223 0.009 0.000 1.984 484 L HA 0.339 4.680 4.340 0.002 0.000 0.207 484 L C 1.228 178.098 176.870 0.001 0.000 1.111 484 L CA 0.212 55.052 54.840 -0.000 0.000 0.770 484 L CB -0.689 41.366 42.059 -0.007 0.000 0.900 484 L HN 0.163 nan 8.230 nan 0.000 0.441 485 I N 1.503 122.075 120.570 0.003 0.000 2.989 485 I HA -0.181 3.990 4.170 0.002 0.000 0.311 485 I C 0.678 176.792 176.117 -0.004 0.000 1.221 485 I CA 0.430 61.731 61.300 0.002 0.000 1.449 485 I CB 0.062 38.067 38.000 0.007 0.000 1.325 485 I HN 0.293 nan 8.210 nan 0.000 0.557 486 E N 4.918 125.110 120.200 -0.014 0.000 2.392 486 E HA 0.156 4.507 4.350 0.002 0.000 0.307 486 E C -0.535 176.037 176.600 -0.048 0.000 1.505 486 E CA 0.014 56.395 56.400 -0.032 0.000 1.716 486 E CB 0.140 29.825 29.700 -0.026 0.000 1.450 486 E HN 0.587 nan 8.360 nan 0.000 0.484 487 T N -1.100 113.420 114.554 -0.058 0.000 3.542 487 T HA 0.024 4.375 4.350 0.002 0.000 0.433 487 T C 0.119 174.823 174.700 0.007 0.000 1.572 487 T CA -0.566 61.494 62.100 -0.066 0.000 1.107 487 T CB -0.153 68.706 68.868 -0.014 0.000 1.511 487 T HN 0.447 nan 8.240 nan 0.000 0.456 488 H N 1.789 120.876 119.070 0.027 0.000 2.270 488 H HA -0.031 4.527 4.556 0.004 0.000 0.299 488 H C 2.036 177.317 175.328 -0.079 0.000 1.077 488 H CA 1.964 58.010 56.048 -0.004 0.000 1.294 488 H CB 0.263 30.071 29.762 0.076 0.000 1.371 488 H HN 0.735 nan 8.280 nan 0.000 0.491 489 E N 0.984 121.271 120.200 0.145 0.000 2.118 489 E HA -0.221 4.130 4.350 0.002 0.000 0.195 489 E C 2.389 179.050 176.600 0.102 0.000 0.992 489 E CA 0.848 57.315 56.400 0.111 0.000 0.804 489 E CB 0.072 29.901 29.700 0.215 0.000 0.741 489 E HN 0.274 nan 8.360 nan 0.000 0.458 490 R N -0.473 120.077 120.500 0.083 0.000 2.115 490 R HA -0.072 4.269 4.340 0.002 0.000 0.230 490 R C 2.325 178.642 176.300 0.027 0.000 1.111 490 R CA 1.214 57.353 56.100 0.065 0.000 0.976 490 R CB -0.372 29.956 30.300 0.047 0.000 0.870 490 R HN 0.255 nan 8.270 nan 0.000 0.445 491 G N 0.097 108.907 108.800 0.017 0.000 2.440 491 G HA2 -0.219 3.742 3.960 0.002 0.000 0.218 491 G HA3 -0.219 3.742 3.960 0.002 0.000 0.218 491 G C 1.360 176.234 174.900 -0.043 0.000 1.154 491 G CA 0.940 46.038 45.100 -0.003 0.000 0.767 491 G HN 0.206 nan 8.290 nan 0.000 0.552 492 V N 0.768 120.632 119.914 -0.083 0.000 2.295 492 V HA -0.190 3.931 4.120 0.002 0.000 0.246 492 V C 3.006 179.012 176.094 -0.146 0.000 1.049 492 V CA 2.242 64.465 62.300 -0.128 0.000 1.024 492 V CB -0.639 31.073 31.823 -0.184 0.000 0.648 492 V HN 0.488 nan 8.190 nan 0.000 0.447 493 S N -0.322 115.324 115.700 -0.090 0.000 2.365 493 S HA -0.205 4.266 4.470 0.002 0.000 0.225 493 S C 1.921 176.444 174.600 -0.127 0.000 1.039 493 S CA 2.017 60.123 58.200 -0.157 0.000 1.033 493 S CB -0.422 62.809 63.200 0.052 0.000 0.887 493 S HN 0.498 nan 8.310 nan 0.000 0.447 494 I N 0.833 121.364 120.570 -0.065 0.000 2.315 494 I HA -0.121 4.050 4.170 0.002 0.000 0.248 494 I C 2.753 178.831 176.117 -0.065 0.000 1.117 494 I CA 1.326 62.594 61.300 -0.053 0.000 1.404 494 I CB -0.279 37.704 38.000 -0.028 0.000 1.071 494 I HN 0.288 nan 8.210 nan 0.000 0.419 495 R N 0.967 121.424 120.500 -0.072 0.000 2.096 495 R HA -0.144 4.197 4.340 0.002 0.000 0.235 495 R C 2.436 178.685 176.300 -0.085 0.000 1.127 495 R CA 1.351 57.414 56.100 -0.063 0.000 0.968 495 R CB -0.067 30.203 30.300 -0.050 0.000 0.861 495 R HN 0.230 nan 8.270 nan 0.000 0.440 496 R N 0.041 120.457 120.500 -0.139 0.000 2.073 496 R HA -0.157 4.184 4.340 0.002 0.000 0.234 496 R C 2.498 178.724 176.300 -0.123 0.000 1.134 496 R CA 2.127 58.127 56.100 -0.166 0.000 0.952 496 R CB -0.304 29.815 30.300 -0.302 0.000 0.850 496 R HN 0.400 nan 8.270 nan 0.000 0.433 497 Q N 0.516 120.248 119.800 -0.113 0.000 2.096 497 Q HA -0.156 4.185 4.340 0.002 0.000 0.204 497 Q C 2.269 178.234 176.000 -0.058 0.000 0.982 497 Q CA 1.360 57.116 55.803 -0.078 0.000 0.850 497 Q CB -0.188 28.512 28.738 -0.063 0.000 0.901 497 Q HN 0.345 nan 8.270 nan 0.000 0.422 498 L N 0.039 121.231 121.223 -0.053 0.000 2.046 498 L HA -0.211 4.130 4.340 0.002 0.000 0.208 498 L C 2.355 179.204 176.870 -0.036 0.000 1.077 498 L CA 0.633 55.449 54.840 -0.040 0.000 0.747 498 L CB -0.379 41.658 42.059 -0.036 0.000 0.896 498 L HN 0.270 nan 8.230 nan 0.000 0.432 499 L N -0.745 120.453 121.223 -0.042 0.000 2.093 499 L HA -0.142 4.200 4.340 0.002 0.000 0.208 499 L C 2.585 179.434 176.870 -0.036 0.000 1.085 499 L CA 1.653 56.472 54.840 -0.035 0.000 0.755 499 L CB -0.480 41.556 42.059 -0.039 0.000 0.904 499 L HN 0.089 nan 8.230 nan 0.000 0.435 500 S N 0.380 116.052 115.700 -0.047 0.000 2.402 500 S HA -0.256 4.215 4.470 0.002 0.000 0.233 500 S C 1.688 176.270 174.600 -0.031 0.000 1.030 500 S CA 1.838 60.012 58.200 -0.043 0.000 1.003 500 S CB -0.506 62.662 63.200 -0.053 0.000 0.813 500 S HN 0.697 nan 8.310 nan 0.000 0.477 501 K N 1.160 121.543 120.400 -0.029 0.000 2.432 501 K HA 0.096 4.417 4.320 0.002 0.000 0.196 501 K C 1.235 177.823 176.600 -0.018 0.000 1.038 501 K CA 0.740 57.013 56.287 -0.023 0.000 0.986 501 K CB -0.082 32.405 32.500 -0.023 0.000 0.782 501 K HN 0.184 nan 8.250 nan 0.000 0.485 502 K N 0.949 121.338 120.400 -0.018 0.000 2.374 502 K HA 0.217 4.539 4.320 0.002 0.000 0.196 502 K C -0.036 176.557 176.600 -0.012 0.000 1.023 502 K CA -0.085 56.194 56.287 -0.014 0.000 1.103 502 K CB 0.236 32.729 32.500 -0.012 0.000 0.848 502 K HN 0.089 nan 8.250 nan 0.000 0.528 503 L N 1.308 122.522 121.223 -0.014 0.000 2.334 503 L HA 0.121 4.462 4.340 0.002 0.000 0.277 503 L C 1.567 178.431 176.870 -0.009 0.000 1.075 503 L CA -0.443 54.391 54.840 -0.011 0.000 0.804 503 L CB 1.585 43.635 42.059 -0.014 0.000 1.174 503 L HN 0.078 nan 8.230 nan 0.000 0.438 504 S N 0.366 116.062 115.700 -0.006 0.000 2.469 504 S HA -0.058 4.413 4.470 0.002 0.000 0.238 504 S C 0.648 175.246 174.600 -0.004 0.000 0.998 504 S CA 0.785 58.983 58.200 -0.005 0.000 0.957 504 S CB -0.055 63.144 63.200 -0.003 0.000 0.764 504 S HN 0.659 nan 8.310 nan 0.000 0.514 505 E N 1.071 121.268 120.200 -0.004 0.000 2.914 505 E HA 0.282 4.633 4.350 0.002 0.000 0.246 505 E C -2.470 174.125 176.600 -0.008 0.000 1.146 505 E CA -1.910 54.488 56.400 -0.003 0.000 0.803 505 E CB 1.765 31.467 29.700 0.002 0.000 1.409 505 E HN 0.131 nan 8.360 nan 0.000 0.392 506 P HA -0.181 nan 4.420 nan 0.000 0.219 506 P C 1.144 178.429 177.300 -0.025 0.000 1.144 506 P CA 1.257 64.345 63.100 -0.019 0.000 0.806 506 P CB 0.288 31.977 31.700 -0.018 0.000 0.771 507 S N -2.260 113.429 115.700 -0.019 0.000 2.556 507 S HA 0.042 4.513 4.470 0.002 0.000 0.216 507 S C 1.751 176.340 174.600 -0.018 0.000 0.970 507 S CA 0.317 58.502 58.200 -0.025 0.000 0.912 507 S CB -1.057 62.133 63.200 -0.017 0.000 0.790 507 S HN 0.180 nan 8.310 nan 0.000 0.504 508 S N 2.559 118.255 115.700 -0.008 0.000 2.420 508 S HA -0.024 4.447 4.470 0.002 0.000 0.237 508 S C 1.596 176.197 174.600 0.002 0.000 1.023 508 S CA 0.874 59.078 58.200 0.007 0.000 0.991 508 S CB -0.930 62.273 63.200 0.006 0.000 0.792 508 S HN 0.601 nan 8.310 nan 0.000 0.488 509 L N 1.031 122.236 121.223 -0.030 0.000 2.552 509 L HA 0.041 4.382 4.340 0.002 0.000 0.227 509 L C 2.830 179.658 176.870 -0.070 0.000 1.146 509 L CA 0.652 55.462 54.840 -0.049 0.000 0.858 509 L CB -0.699 41.311 42.059 -0.082 0.000 0.969 509 L HN 0.469 nan 8.230 nan 0.000 0.451 510 Q N 0.825 120.563 119.800 -0.103 0.000 2.082 510 Q HA -0.270 4.071 4.340 0.002 0.000 0.211 510 Q C 1.445 177.230 176.000 -0.359 0.000 1.002 510 Q CA 2.290 57.945 55.803 -0.246 0.000 0.868 510 Q CB -0.199 28.342 28.738 -0.328 0.000 0.931 510 Q HN 0.549 nan 8.270 nan 0.000 0.414 511 Y N -0.462 119.836 120.300 -0.002 0.000 2.471 511 Y HA 0.146 4.696 4.550 0.000 0.000 0.286 511 Y C -0.093 175.787 175.900 -0.033 0.000 1.188 511 Y CA -0.628 57.466 58.100 -0.010 0.000 1.286 511 Y CB 0.555 39.008 38.460 -0.011 0.000 1.072 511 Y HN 0.155 nan 8.280 nan 0.000 0.517 512 L N 3.100 124.345 121.223 0.036 0.000 2.261 512 L HA 0.439 4.780 4.340 0.002 0.000 0.289 512 L C -2.614 174.225 176.870 -0.052 0.000 1.059 512 L CA -2.445 52.378 54.840 -0.029 0.000 0.816 512 L CB 0.238 42.275 42.059 -0.037 0.000 1.191 512 L HN -0.178 nan 8.230 nan 0.000 0.431 513 P HA 0.154 nan 4.420 nan 0.000 0.270 513 P C -1.011 176.126 177.300 -0.272 0.000 1.223 513 P CA 0.378 63.281 63.100 -0.329 0.000 0.785 513 P CB 0.294 31.541 31.700 -0.755 0.000 0.923 514 Y N -2.304 117.918 120.300 -0.131 0.000 2.690 514 Y HA 0.336 4.887 4.550 0.001 0.000 0.306 514 Y C 0.200 176.369 175.900 0.448 0.000 0.927 514 Y CA -0.560 57.672 58.100 0.219 0.000 1.039 514 Y CB -0.056 38.484 38.460 0.133 0.000 1.437 514 Y HN -0.006 nan 8.280 nan 0.000 0.585 515 R N 2.821 123.118 120.500 -0.339 0.000 2.490 515 R HA 0.173 4.514 4.340 0.002 0.000 0.278 515 R C -0.494 175.865 176.300 0.099 0.000 1.069 515 R CA 0.329 56.289 56.100 -0.232 0.000 1.080 515 R CB 0.145 30.202 30.300 -0.404 0.000 1.030 515 R HN 0.290 nan 8.270 nan 0.000 0.491 516 D N 0.287 120.748 120.400 0.103 0.000 2.837 516 D HA -0.259 4.382 4.640 0.002 0.000 0.230 516 D C -0.881 175.467 176.300 0.080 0.000 1.152 516 D CA 1.248 55.300 54.000 0.087 0.000 0.736 516 D CB -1.360 39.466 40.800 0.044 0.000 1.084 516 D HN 0.439 nan 8.370 nan 0.000 0.429 517 Y N 0.972 121.240 120.300 -0.053 0.000 2.387 517 Y HA 0.384 4.936 4.550 0.004 0.000 0.336 517 Y C 0.313 176.009 175.900 -0.341 0.000 1.067 517 Y CA -1.333 56.557 58.100 -0.351 0.000 1.114 517 Y CB 0.999 39.053 38.460 -0.676 0.000 1.208 517 Y HN -0.213 nan 8.280 nan 0.000 0.458 518 N N 5.159 123.243 118.700 -1.027 0.000 2.671 518 N HA -0.043 4.698 4.740 0.002 0.000 0.274 518 N C -0.219 174.875 175.510 -0.694 0.000 1.188 518 N CA 0.540 53.194 53.050 -0.660 0.000 1.065 518 N CB -0.402 37.777 38.487 -0.512 0.000 1.415 518 N HN 0.769 nan 8.380 nan 0.000 0.511 519 Y N 0.278 120.476 120.300 -0.171 0.000 2.583 519 Y HA -0.145 4.405 4.550 -0.000 0.000 0.293 519 Y C 2.454 178.264 175.900 -0.150 0.000 1.157 519 Y CA 0.573 58.639 58.100 -0.057 0.000 1.315 519 Y CB 0.070 38.545 38.460 0.025 0.000 1.021 519 Y HN 0.511 nan 8.280 nan 0.000 0.536 520 S N 0.264 116.044 115.700 0.134 0.000 2.370 520 S HA -0.225 4.246 4.470 0.002 0.000 0.226 520 S C 1.740 176.376 174.600 0.059 0.000 1.033 520 S CA 1.398 59.712 58.200 0.189 0.000 1.011 520 S CB -0.871 62.428 63.200 0.166 0.000 0.852 520 S HN 0.546 nan 8.310 nan 0.000 0.457 521 L N 0.748 121.965 121.223 -0.011 0.000 2.395 521 L HA 0.105 4.446 4.340 0.002 0.000 0.218 521 L C 2.364 179.235 176.870 0.003 0.000 1.130 521 L CA 0.253 55.083 54.840 -0.016 0.000 0.826 521 L CB -0.323 41.702 42.059 -0.056 0.000 0.941 521 L HN 0.252 nan 8.230 nan 0.000 0.451 522 V N -1.320 118.606 119.914 0.020 0.000 2.426 522 V HA -0.005 4.116 4.120 0.002 0.000 0.242 522 V C 1.356 177.477 176.094 0.046 0.000 1.036 522 V CA 0.543 62.889 62.300 0.077 0.000 1.044 522 V CB -0.134 31.816 31.823 0.213 0.000 0.688 522 V HN 0.235 nan 8.190 nan 0.000 0.462 523 M N 1.035 120.619 119.600 -0.025 0.000 2.268 523 M HA 0.266 4.747 4.480 0.002 0.000 0.349 523 M C 1.311 177.614 176.300 0.004 0.000 1.485 523 M CA 1.060 56.326 55.300 -0.058 0.000 1.094 523 M CB -1.164 31.280 32.600 -0.260 0.000 1.843 523 M HN 0.468 nan 8.290 nan 0.000 0.460 524 G N 2.700 111.515 108.800 0.025 0.000 2.147 524 G HA2 -0.093 3.868 3.960 0.002 0.000 0.244 524 G HA3 -0.093 3.868 3.960 0.002 0.000 0.244 524 G C 0.474 175.391 174.900 0.028 0.000 1.005 524 G CA 0.612 45.732 45.100 0.034 0.000 0.713 524 G HN 1.057 nan 8.290 nan 0.000 0.515 525 A N -2.903 119.933 122.820 0.026 0.000 1.806 525 A HA 0.473 4.794 4.320 0.002 0.000 0.193 525 A C 1.588 179.185 177.584 0.022 0.000 1.883 525 A CA 1.630 53.680 52.037 0.022 0.000 1.434 525 A CB -0.178 18.835 19.000 0.021 0.000 1.505 525 A HN 0.950 nan 8.150 nan 0.000 0.364 526 C N -1.082 118.236 119.300 0.031 0.000 3.449 526 C HA 0.606 5.067 4.460 0.002 0.000 0.404 526 C C 0.505 175.519 174.990 0.041 0.000 1.383 526 C CA 0.011 59.050 59.018 0.035 0.000 1.936 526 C CB -0.465 27.302 27.740 0.045 0.000 2.738 526 C HN 0.705 nan 8.230 nan 0.000 0.663 527 C N 0.918 120.246 119.300 0.046 0.000 3.284 527 C HA 0.615 5.076 4.460 0.002 0.000 0.338 527 C C -1.938 173.076 174.990 0.040 0.000 1.237 527 C CA -0.219 58.826 59.018 0.046 0.000 1.276 527 C CB 1.119 28.901 27.740 0.070 0.000 1.601 527 C HN 0.519 nan 8.230 nan 0.000 0.494 528 E N 1.613 121.828 120.200 0.025 0.000 2.359 528 E HA 0.546 4.897 4.350 0.002 0.000 0.266 528 E C -0.397 176.218 176.600 0.025 0.000 0.920 528 E CA -0.428 55.983 56.400 0.018 0.000 0.788 528 E CB 0.633 30.321 29.700 -0.020 0.000 1.279 528 E HN 0.608 nan 8.360 nan 0.000 0.438 529 N N -0.654 118.072 118.700 0.043 0.000 2.714 529 N HA -0.149 4.592 4.740 0.002 0.000 0.252 529 N C -0.999 174.531 175.510 0.034 0.000 1.014 529 N CA 0.439 53.521 53.050 0.054 0.000 0.735 529 N CB -1.676 36.840 38.487 0.048 0.000 0.924 529 N HN 0.195 nan 8.380 nan 0.000 0.540 530 V N 1.119 121.052 119.914 0.032 0.000 2.529 530 V HA 0.042 4.163 4.120 0.002 0.000 0.292 530 V C 1.870 177.968 176.094 0.007 0.000 1.028 530 V CA 0.341 62.668 62.300 0.045 0.000 1.074 530 V CB 0.542 32.416 31.823 0.085 0.000 0.958 530 V HN 0.442 nan 8.190 nan 0.000 0.481 531 I N 1.618 122.202 120.570 0.024 0.000 4.050 531 I HA 0.761 4.932 4.170 0.002 0.000 0.327 531 I C 0.646 176.772 176.117 0.016 0.000 1.473 531 I CA 0.263 61.549 61.300 -0.023 0.000 1.124 531 I CB 0.392 38.367 38.000 -0.042 0.000 1.129 531 I HN 0.747 nan 8.210 nan 0.000 0.428 532 G N 1.704 110.593 108.800 0.148 0.000 2.291 532 G HA2 0.137 4.098 3.960 0.002 0.000 0.249 532 G HA3 0.137 4.098 3.960 0.002 0.000 0.249 532 G C -1.743 173.285 174.900 0.214 0.000 1.340 532 G CA -0.244 44.998 45.100 0.237 0.000 1.017 532 G HN 0.515 nan 8.290 nan 0.000 0.470 533 Y N -2.523 117.777 120.300 -0.001 0.000 2.571 533 Y HA 0.852 5.402 4.550 -0.000 0.000 0.341 533 Y C -0.646 175.207 175.900 -0.079 0.000 1.076 533 Y CA -1.744 56.269 58.100 -0.146 0.000 1.029 533 Y CB 1.839 40.019 38.460 -0.467 0.000 1.308 533 Y HN 0.848 nan 8.280 nan 0.000 0.461 534 M N 4.211 123.869 119.600 0.097 0.000 2.101 534 M HA 0.615 5.096 4.480 0.002 0.000 0.340 534 M C -3.002 173.375 176.300 0.129 0.000 1.057 534 M CA -2.663 52.669 55.300 0.053 0.000 0.984 534 M CB 0.944 33.563 32.600 0.031 0.000 1.560 534 M HN 0.495 nan 8.290 nan 0.000 0.435 535 P HA 0.353 nan 4.420 nan 0.000 0.287 535 P C -1.257 176.087 177.300 0.074 0.000 1.294 535 P CA -0.257 62.928 63.100 0.142 0.000 0.776 535 P CB 0.413 32.204 31.700 0.151 0.000 0.889 536 I N 5.125 125.732 120.570 0.062 0.000 2.362 536 I HA 0.300 4.471 4.170 0.002 0.000 0.289 536 I C -2.125 174.014 176.117 0.038 0.000 0.994 536 I CA -3.203 58.122 61.300 0.042 0.000 1.158 536 I CB 0.854 38.876 38.000 0.037 0.000 1.315 536 I HN 0.156 nan 8.210 nan 0.000 0.451 537 P HA 0.085 nan 4.420 nan 0.000 0.264 537 P C -0.520 176.796 177.300 0.026 0.000 1.183 537 P CA 0.009 63.126 63.100 0.028 0.000 0.763 537 P CB 0.599 32.313 31.700 0.022 0.000 0.807 538 V N 3.484 123.413 119.914 0.025 0.000 2.357 538 V HA 0.611 4.732 4.120 0.002 0.000 0.284 538 V C 0.804 176.911 176.094 0.022 0.000 1.018 538 V CA -0.243 62.072 62.300 0.023 0.000 0.841 538 V CB 1.372 33.208 31.823 0.023 0.000 0.991 538 V HN 0.765 nan 8.190 nan 0.000 0.437 539 G N 2.652 111.465 108.800 0.021 0.000 2.552 539 G HA2 0.667 4.628 3.960 0.002 0.000 0.324 539 G HA3 0.667 4.628 3.960 0.002 0.000 0.324 539 G C -1.263 173.650 174.900 0.022 0.000 1.217 539 G CA -0.685 44.427 45.100 0.020 0.000 0.989 539 G HN 0.662 nan 8.290 nan 0.000 0.490 540 V N -0.416 119.512 119.914 0.023 0.000 2.588 540 V HA 0.797 4.918 4.120 0.002 0.000 0.304 540 V C -0.409 175.701 176.094 0.027 0.000 1.042 540 V CA -0.441 61.875 62.300 0.026 0.000 0.877 540 V CB 1.409 33.248 31.823 0.027 0.000 0.996 540 V HN 1.331 nan 8.190 nan 0.000 0.425 541 A N 4.544 127.382 122.820 0.031 0.000 2.343 541 A HA 1.055 5.376 4.320 0.002 0.000 0.316 541 A C 0.160 177.769 177.584 0.042 0.000 1.104 541 A CA 0.195 52.251 52.037 0.032 0.000 0.768 541 A CB 1.418 20.435 19.000 0.028 0.000 1.213 541 A HN 2.260 nan 8.150 nan 0.000 0.456 542 G N 1.517 110.341 108.800 0.039 0.000 2.356 542 G HA2 0.449 4.410 3.960 0.002 0.000 0.288 542 G HA3 0.449 4.410 3.960 0.002 0.000 0.288 542 G C -3.373 171.547 174.900 0.034 0.000 1.302 542 G CA -0.311 44.818 45.100 0.047 0.000 0.887 542 G HN 0.739 nan 8.290 nan 0.000 0.521 543 P HA 0.473 nan 4.420 nan 0.000 0.275 543 P C -0.826 176.511 177.300 0.062 0.000 1.228 543 P CA -0.271 62.855 63.100 0.044 0.000 0.786 543 P CB 1.721 33.431 31.700 0.017 0.000 0.927 544 L N 3.865 125.153 121.223 0.109 0.000 2.276 544 L HA 0.315 4.656 4.340 0.002 0.000 0.286 544 L C -0.698 176.265 176.870 0.155 0.000 1.024 544 L CA -0.500 54.418 54.840 0.129 0.000 0.826 544 L CB 0.163 42.316 42.059 0.158 0.000 1.211 544 L HN 0.348 nan 8.230 nan 0.000 0.422 545 C N 6.305 125.662 119.300 0.095 0.000 2.289 545 C HA 0.544 5.005 4.460 0.002 0.000 0.340 545 C C -0.033 175.021 174.990 0.106 0.000 1.152 545 C CA -0.629 58.434 59.018 0.076 0.000 1.650 545 C CB -1.065 26.698 27.740 0.039 0.000 2.203 545 C HN 0.682 nan 8.230 nan 0.000 0.511 546 L N 4.293 125.620 121.223 0.174 0.000 2.406 546 L HA 0.466 4.807 4.340 0.002 0.000 0.272 546 L C -0.128 176.852 176.870 0.183 0.000 0.980 546 L CA 0.541 55.494 54.840 0.187 0.000 0.831 546 L CB 0.852 43.056 42.059 0.242 0.000 1.253 546 L HN 0.679 nan 8.230 nan 0.000 0.406 547 D N 4.183 124.649 120.400 0.110 0.000 2.708 547 D HA -0.244 4.397 4.640 0.002 0.000 0.236 547 D C 0.228 176.566 176.300 0.063 0.000 1.146 547 D CA 1.262 55.314 54.000 0.087 0.000 0.662 547 D CB -0.473 40.389 40.800 0.103 0.000 1.059 547 D HN 0.981 nan 8.370 nan 0.000 0.428 548 E N -2.261 117.964 120.200 0.042 0.000 3.286 548 E HA -0.263 4.088 4.350 0.002 0.000 0.292 548 E C 0.147 176.730 176.600 -0.029 0.000 0.928 548 E CA 1.226 57.631 56.400 0.009 0.000 0.982 548 E CB -0.535 29.170 29.700 0.008 0.000 1.500 548 E HN 0.526 nan 8.360 nan 0.000 0.441 549 K N 0.171 120.543 120.400 -0.048 0.000 2.346 549 K HA 0.556 4.877 4.320 0.002 0.000 0.238 549 K C -0.418 176.024 176.600 -0.264 0.000 1.039 549 K CA -0.774 55.386 56.287 -0.210 0.000 0.861 549 K CB 1.663 33.947 32.500 -0.360 0.000 1.278 549 K HN -0.054 nan 8.250 nan 0.000 0.460 550 E N 1.111 121.051 120.200 -0.433 0.000 2.199 550 E HA 0.357 4.708 4.350 0.002 0.000 0.265 550 E C -1.388 174.935 176.600 -0.462 0.000 0.882 550 E CA -0.496 55.732 56.400 -0.285 0.000 0.759 550 E CB 1.367 30.980 29.700 -0.146 0.000 1.148 550 E HN 0.257 nan 8.360 nan 0.000 0.412 551 F N 1.289 121.240 119.950 0.003 0.000 2.532 551 F HA 0.275 4.804 4.527 0.003 0.000 0.321 551 F C 0.295 176.097 175.800 0.003 0.000 1.089 551 F CA -0.993 57.008 58.000 0.003 0.000 0.926 551 F CB 1.752 40.754 39.000 0.003 0.000 1.168 551 F HN 0.108 nan 8.300 nan 0.000 0.459 552 Q N 3.084 122.997 119.800 0.189 0.000 2.431 552 Q HA 0.340 4.681 4.340 0.002 0.000 0.249 552 Q C -0.826 175.239 176.000 0.108 0.000 1.025 552 Q CA -0.504 55.364 55.803 0.108 0.000 0.835 552 Q CB 1.868 30.645 28.738 0.065 0.000 1.207 552 Q HN 0.394 nan 8.270 nan 0.000 0.490 553 V N 5.610 125.577 119.914 0.088 0.000 2.408 553 V HA 0.216 4.337 4.120 0.002 0.000 0.267 553 V C -1.848 174.269 176.094 0.039 0.000 1.047 553 V CA -1.407 60.926 62.300 0.056 0.000 0.937 553 V CB 0.666 32.510 31.823 0.035 0.000 0.999 553 V HN 0.504 nan 8.190 nan 0.000 0.472 554 P HA 0.359 nan 4.420 nan 0.000 0.281 554 P C -0.919 176.396 177.300 0.025 0.000 1.252 554 P CA -0.306 62.811 63.100 0.028 0.000 0.778 554 P CB 0.954 32.669 31.700 0.025 0.000 0.895 555 M N 2.601 122.215 119.600 0.024 0.000 2.106 555 M HA 0.443 4.924 4.480 0.002 0.000 0.288 555 M C -0.379 175.935 176.300 0.023 0.000 0.941 555 M CA -0.648 54.665 55.300 0.022 0.000 0.934 555 M CB 2.432 35.041 32.600 0.016 0.000 1.551 555 M HN 0.277 nan 8.290 nan 0.000 0.437 556 A N 2.649 125.486 122.820 0.027 0.000 2.279 556 A HA 0.736 5.057 4.320 0.002 0.000 0.306 556 A C -0.128 177.470 177.584 0.023 0.000 1.300 556 A CA -0.166 51.887 52.037 0.027 0.000 0.925 556 A CB 0.492 19.511 19.000 0.033 0.000 1.152 556 A HN 0.754 nan 8.150 nan 0.000 0.544 557 T N 0.127 114.694 114.554 0.020 0.000 2.769 557 T HA 0.554 4.905 4.350 0.002 0.000 0.306 557 T C 0.393 175.102 174.700 0.016 0.000 1.400 557 T CA 0.380 62.490 62.100 0.017 0.000 1.007 557 T CB 1.406 70.282 68.868 0.014 0.000 1.392 557 T HN 1.034 nan 8.240 nan 0.000 0.500 558 T N -0.917 113.645 114.554 0.013 0.000 3.231 558 T HA 0.394 4.745 4.350 0.002 0.000 0.292 558 T C 0.119 174.824 174.700 0.009 0.000 1.001 558 T CA -0.321 61.785 62.100 0.011 0.000 0.920 558 T CB -0.040 68.834 68.868 0.009 0.000 1.140 558 T HN 0.557 nan 8.240 nan 0.000 0.525 559 E N 1.452 121.659 120.200 0.012 0.000 2.081 559 E HA 0.524 4.875 4.350 0.002 0.000 0.281 559 E C 0.519 177.128 176.600 0.015 0.000 0.986 559 E CA -0.804 55.603 56.400 0.013 0.000 0.796 559 E CB 0.565 30.276 29.700 0.019 0.000 1.085 559 E HN 0.493 nan 8.360 nan 0.000 0.398 560 G N 2.588 111.393 108.800 0.010 0.000 2.380 560 G HA2 0.070 4.031 3.960 0.002 0.000 0.242 560 G HA3 0.070 4.031 3.960 0.002 0.000 0.242 560 G C 0.548 175.454 174.900 0.011 0.000 1.298 560 G CA 0.016 45.121 45.100 0.009 0.000 0.878 560 G HN 0.941 nan 8.290 nan 0.000 0.542 561 C N 1.109 120.417 119.300 0.013 0.000 5.319 561 C HA -0.191 4.270 4.460 0.002 0.000 0.239 561 C C 2.265 177.272 174.990 0.028 0.000 1.472 561 C CA 0.488 59.515 59.018 0.015 0.000 1.403 561 C CB -2.135 25.609 27.740 0.007 0.000 2.126 561 C HN 0.848 nan 8.230 nan 0.000 0.613 562 L N 1.619 122.864 121.223 0.037 0.000 2.005 562 L HA -0.022 4.319 4.340 0.002 0.000 0.207 562 L C 2.312 179.212 176.870 0.050 0.000 1.072 562 L CA 2.676 57.552 54.840 0.059 0.000 0.744 562 L CB -0.704 41.387 42.059 0.054 0.000 0.895 562 L HN 0.307 nan 8.230 nan 0.000 0.433 563 V N 0.340 120.273 119.914 0.033 0.000 2.343 563 V HA -0.290 3.831 4.120 0.002 0.000 0.247 563 V C 2.827 178.938 176.094 0.028 0.000 1.051 563 V CA 1.662 63.978 62.300 0.027 0.000 1.036 563 V CB -1.510 30.326 31.823 0.022 0.000 0.654 563 V HN 0.627 nan 8.190 nan 0.000 0.451 564 A N 0.941 123.777 122.820 0.025 0.000 1.877 564 A HA -0.228 4.093 4.320 0.002 0.000 0.216 564 A C 2.566 180.165 177.584 0.026 0.000 1.186 564 A CA 2.521 54.572 52.037 0.022 0.000 0.620 564 A CB -0.901 18.109 19.000 0.016 0.000 0.822 564 A HN 0.688 nan 8.150 nan 0.000 0.443 565 S N -0.883 114.836 115.700 0.032 0.000 2.382 565 S HA -0.151 4.321 4.470 0.002 0.000 0.228 565 S C 1.822 176.452 174.600 0.049 0.000 1.027 565 S CA 1.915 60.136 58.200 0.036 0.000 0.991 565 S CB -1.229 61.993 63.200 0.037 0.000 0.823 565 S HN 0.499 nan 8.310 nan 0.000 0.469 566 T N 2.427 117.016 114.554 0.057 0.000 2.821 566 T HA -0.030 4.321 4.350 0.002 0.000 0.267 566 T C 1.813 176.534 174.700 0.035 0.000 1.046 566 T CA 1.484 63.613 62.100 0.049 0.000 1.139 566 T CB -0.682 68.207 68.868 0.034 0.000 0.871 566 T HN 0.523 nan 8.240 nan 0.000 0.454 567 N N 1.133 119.851 118.700 0.030 0.000 2.120 567 N HA -0.081 4.661 4.740 0.002 0.000 0.188 567 N C 1.911 177.436 175.510 0.024 0.000 1.024 567 N CA 1.143 54.209 53.050 0.027 0.000 0.852 567 N CB -0.180 38.321 38.487 0.023 0.000 1.003 567 N HN 0.309 nan 8.380 nan 0.000 0.424 568 R N -0.486 120.028 120.500 0.023 0.000 2.096 568 R HA -0.064 4.277 4.340 0.002 0.000 0.235 568 R C 2.091 178.403 176.300 0.020 0.000 1.127 568 R CA 1.645 57.757 56.100 0.019 0.000 0.968 568 R CB -0.699 29.611 30.300 0.017 0.000 0.861 568 R HN 0.319 nan 8.270 nan 0.000 0.440 569 G N 0.119 108.934 108.800 0.026 0.000 2.418 569 G HA2 -0.274 3.687 3.960 0.002 0.000 0.217 569 G HA3 -0.274 3.687 3.960 0.002 0.000 0.217 569 G C 1.536 176.449 174.900 0.021 0.000 1.158 569 G CA 0.926 46.040 45.100 0.025 0.000 0.771 569 G HN 0.435 nan 8.290 nan 0.000 0.545 570 C N -0.276 119.039 119.300 0.025 0.000 2.425 570 C HA 0.033 4.494 4.460 0.002 0.000 0.277 570 C C 2.831 177.836 174.990 0.025 0.000 1.280 570 C CA 0.969 60.004 59.018 0.028 0.000 1.744 570 C CB -0.820 26.941 27.740 0.034 0.000 1.989 570 C HN 0.573 nan 8.230 nan 0.000 0.491 571 R N 1.080 121.592 120.500 0.021 0.000 2.075 571 R HA -0.098 4.244 4.340 0.002 0.000 0.232 571 R C 2.242 178.551 176.300 0.015 0.000 1.126 571 R CA 1.680 57.791 56.100 0.017 0.000 0.963 571 R CB -0.401 29.908 30.300 0.015 0.000 0.858 571 R HN 0.458 nan 8.270 nan 0.000 0.435 572 A N 0.922 123.750 122.820 0.014 0.000 1.933 572 A HA -0.141 4.180 4.320 0.002 0.000 0.218 572 A C 2.139 179.730 177.584 0.011 0.000 1.175 572 A CA 1.446 53.489 52.037 0.011 0.000 0.628 572 A CB -0.484 18.521 19.000 0.010 0.000 0.814 572 A HN 0.382 nan 8.150 nan 0.000 0.444 573 I N -0.505 120.072 120.570 0.013 0.000 2.252 573 I HA -0.168 4.003 4.170 0.002 0.000 0.245 573 I C 2.719 178.847 176.117 0.018 0.000 1.102 573 I CA 1.031 62.338 61.300 0.013 0.000 1.385 573 I CB -0.626 37.383 38.000 0.015 0.000 1.064 573 I HN 0.395 nan 8.210 nan 0.000 0.414 574 G N 1.132 109.944 108.800 0.020 0.000 2.446 574 G HA2 -0.210 3.751 3.960 0.002 0.000 0.217 574 G HA3 -0.210 3.751 3.960 0.002 0.000 0.217 574 G C 1.644 176.553 174.900 0.015 0.000 1.168 574 G CA 0.512 45.623 45.100 0.018 0.000 0.771 574 G HN 0.292 nan 8.290 nan 0.000 0.551 575 L N 0.968 122.200 121.223 0.013 0.000 2.549 575 L HA 0.100 4.441 4.340 0.002 0.000 0.229 575 L C 2.605 179.483 176.870 0.014 0.000 1.158 575 L CA 0.464 55.312 54.840 0.012 0.000 0.842 575 L CB -0.016 42.050 42.059 0.011 0.000 0.952 575 L HN 0.338 nan 8.230 nan 0.000 0.452 576 G N -1.581 107.228 108.800 0.015 0.000 3.126 576 G HA2 0.325 4.286 3.960 0.002 0.000 0.224 576 G HA3 0.325 4.286 3.960 0.002 0.000 0.224 576 G C 1.143 176.055 174.900 0.021 0.000 1.142 576 G CA 0.456 45.566 45.100 0.018 0.000 0.759 576 G HN 0.407 nan 8.290 nan 0.000 0.550 577 G N -1.344 107.468 108.800 0.019 0.000 2.159 577 G HA2 0.327 4.288 3.960 0.002 0.000 0.227 577 G HA3 0.327 4.288 3.960 0.002 0.000 0.227 577 G C 0.888 175.802 174.900 0.023 0.000 0.986 577 G CA 0.452 45.565 45.100 0.020 0.000 0.651 577 G HN 2.075 nan 8.290 nan 0.000 0.523 578 G N -1.213 107.601 108.800 0.024 0.000 2.756 578 G HA2 0.477 4.438 3.960 0.002 0.000 0.678 578 G HA3 0.477 4.438 3.960 0.002 0.000 0.678 578 G C 0.073 174.991 174.900 0.031 0.000 1.349 578 G CA 0.782 45.900 45.100 0.030 0.000 0.847 578 G HN 2.254 nan 8.290 nan 0.000 0.548 579 A N -0.253 122.589 122.820 0.037 0.000 2.337 579 A HA 0.962 5.284 4.320 0.002 0.000 0.331 579 A C 0.274 177.882 177.584 0.041 0.000 1.137 579 A CA 0.477 52.532 52.037 0.030 0.000 0.807 579 A CB 1.750 20.762 19.000 0.020 0.000 1.250 579 A HN 1.896 nan 8.150 nan 0.000 0.468 580 S N 0.266 115.988 115.700 0.036 0.000 2.513 580 S HA 0.801 5.272 4.470 0.002 0.000 0.299 580 S C -0.229 174.389 174.600 0.031 0.000 1.087 580 S CA -0.314 57.911 58.200 0.040 0.000 1.012 580 S CB 1.565 64.792 63.200 0.045 0.000 1.044 580 S HN 1.381 nan 8.310 nan 0.000 0.485 581 S N 2.241 117.959 115.700 0.029 0.000 2.588 581 S HA 0.828 5.299 4.470 0.002 0.000 0.275 581 S C -1.515 173.095 174.600 0.016 0.000 1.130 581 S CA -1.089 57.121 58.200 0.016 0.000 0.855 581 S CB 1.589 64.793 63.200 0.005 0.000 1.116 581 S HN 0.508 nan 8.310 nan 0.000 0.472 582 R N 0.680 121.184 120.500 0.007 0.000 2.651 582 R HA 0.534 4.875 4.340 0.002 0.000 0.278 582 R C -1.649 174.648 176.300 -0.005 0.000 1.010 582 R CA -0.715 55.387 56.100 0.004 0.000 0.896 582 R CB 1.899 32.202 30.300 0.005 0.000 1.211 582 R HN 0.626 nan 8.270 nan 0.000 0.456 583 V N 4.995 124.906 119.914 -0.005 0.000 2.385 583 V HA 0.206 4.327 4.120 0.002 0.000 0.269 583 V C 1.539 177.625 176.094 -0.013 0.000 1.043 583 V CA -0.136 62.158 62.300 -0.010 0.000 0.906 583 V CB 1.117 32.936 31.823 -0.007 0.000 0.995 583 V HN 0.619 nan 8.190 nan 0.000 0.467 584 L N 3.960 125.169 121.223 -0.022 0.000 2.307 584 L HA 0.485 4.826 4.340 0.002 0.000 0.211 584 L C 0.923 177.775 176.870 -0.030 0.000 1.099 584 L CA 0.849 55.672 54.840 -0.030 0.000 0.816 584 L CB -0.051 41.981 42.059 -0.046 0.000 0.952 584 L HN 0.736 nan 8.230 nan 0.000 0.455 585 A N -0.838 121.966 122.820 -0.027 0.000 2.608 585 A HA 0.593 4.914 4.320 0.002 0.000 0.292 585 A C -1.932 175.645 177.584 -0.012 0.000 1.066 585 A CA -0.445 51.578 52.037 -0.022 0.000 0.676 585 A CB 1.738 20.716 19.000 -0.037 0.000 1.277 585 A HN -0.047 nan 8.150 nan 0.000 0.413 586 D N -0.120 120.279 120.400 -0.001 0.000 2.616 586 D HA 0.570 5.211 4.640 0.002 0.000 0.238 586 D C -0.536 175.776 176.300 0.021 0.000 1.354 586 D CA 0.841 54.846 54.000 0.008 0.000 0.970 586 D CB 1.530 42.337 40.800 0.011 0.000 1.369 586 D HN 1.482 nan 8.370 nan 0.000 0.585 587 G N 2.492 111.307 108.800 0.025 0.000 2.139 587 G HA2 0.369 4.330 3.960 0.002 0.000 0.315 587 G HA3 0.369 4.330 3.960 0.002 0.000 0.315 587 G C -0.903 174.028 174.900 0.051 0.000 1.599 587 G CA -0.873 44.253 45.100 0.044 0.000 0.960 587 G HN 0.353 nan 8.290 nan 0.000 0.615 588 M N 2.366 122.008 119.600 0.071 0.000 2.228 588 M HA 0.765 5.246 4.480 0.002 0.000 0.326 588 M C 0.755 177.120 176.300 0.109 0.000 1.122 588 M CA -0.262 55.086 55.300 0.079 0.000 1.161 588 M CB 0.944 33.593 32.600 0.081 0.000 1.437 588 M HN 0.883 nan 8.290 nan 0.000 0.465 589 T N 1.368 115.988 114.554 0.109 0.000 2.901 589 T HA 0.872 5.223 4.350 0.002 0.000 0.293 589 T C -1.100 173.702 174.700 0.170 0.000 1.084 589 T CA -1.013 61.173 62.100 0.143 0.000 1.008 589 T CB 1.694 70.618 68.868 0.094 0.000 1.170 589 T HN 0.766 nan 8.240 nan 0.000 0.509 590 R N -0.030 120.615 120.500 0.242 0.000 2.522 590 R HA 0.664 5.005 4.340 0.002 0.000 0.283 590 R C -0.527 175.977 176.300 0.340 0.000 1.074 590 R CA -0.444 55.804 56.100 0.245 0.000 0.925 590 R CB 1.614 32.045 30.300 0.219 0.000 1.205 590 R HN 1.148 nan 8.270 nan 0.000 0.436 591 G N 5.489 114.475 108.800 0.309 0.000 4.106 591 G HA2 0.343 4.304 3.960 0.002 0.000 0.344 591 G HA3 0.343 4.304 3.960 0.002 0.000 0.344 591 G C -2.496 172.635 174.900 0.385 0.000 1.477 591 G CA -1.220 44.126 45.100 0.410 0.000 1.068 591 G HN 0.469 nan 8.290 nan 0.000 0.488 592 P HA 0.178 nan 4.420 nan 0.000 0.272 592 P C -0.234 177.155 177.300 0.149 0.000 1.230 592 P CA -0.183 63.053 63.100 0.227 0.000 0.788 592 P CB 2.368 34.194 31.700 0.210 0.000 0.949 593 V N 3.453 123.383 119.914 0.026 0.000 2.448 593 V HA 0.427 4.548 4.120 0.002 0.000 0.295 593 V C -0.146 175.840 176.094 -0.179 0.000 1.025 593 V CA -0.693 61.457 62.300 -0.250 0.000 0.859 593 V CB 1.321 32.937 31.823 -0.345 0.000 0.988 593 V HN 0.454 nan 8.190 nan 0.000 0.431 594 V N 5.075 124.859 119.914 -0.217 0.000 3.019 594 V HA 0.790 4.911 4.120 0.002 0.000 0.317 594 V C -0.469 175.527 176.094 -0.163 0.000 1.094 594 V CA -0.998 61.230 62.300 -0.121 0.000 1.000 594 V CB 2.117 33.910 31.823 -0.051 0.000 1.060 594 V HN 0.915 nan 8.190 nan 0.000 0.443 595 R N 2.061 122.503 120.500 -0.096 0.000 2.686 595 R HA 0.705 5.046 4.340 0.002 0.000 0.283 595 R C -1.680 174.584 176.300 -0.060 0.000 0.978 595 R CA -0.833 55.215 56.100 -0.088 0.000 0.897 595 R CB 2.130 32.393 30.300 -0.062 0.000 1.192 595 R HN 0.560 nan 8.270 nan 0.000 0.457 596 L N 2.273 123.456 121.223 -0.067 0.000 2.303 596 L HA 0.447 4.788 4.340 0.002 0.000 0.266 596 L C -1.645 175.205 176.870 -0.034 0.000 1.011 596 L CA -2.439 52.368 54.840 -0.054 0.000 0.818 596 L CB 1.687 43.694 42.059 -0.086 0.000 1.326 596 L HN 0.321 nan 8.230 nan 0.000 0.435 597 P HA -0.030 nan 4.420 nan 0.000 0.217 597 P C -0.105 177.187 177.300 -0.013 0.000 1.150 597 P CA 1.260 64.353 63.100 -0.011 0.000 0.832 597 P CB 0.355 32.053 31.700 -0.003 0.000 0.787 598 R N -2.557 117.932 120.500 -0.018 0.000 2.808 598 R HA 0.550 4.891 4.340 0.002 0.000 0.272 598 R C 0.824 177.109 176.300 -0.026 0.000 0.995 598 R CA -0.596 55.494 56.100 -0.016 0.000 0.917 598 R CB 0.473 30.769 30.300 -0.008 0.000 1.217 598 R HN -0.171 nan 8.270 nan 0.000 0.471 599 A N 0.357 123.164 122.820 -0.021 0.000 1.972 599 A HA -0.131 4.190 4.320 0.002 0.000 0.219 599 A C 1.799 179.367 177.584 -0.027 0.000 1.169 599 A CA 1.638 53.660 52.037 -0.025 0.000 0.635 599 A CB -0.650 18.341 19.000 -0.015 0.000 0.810 599 A HN 0.721 nan 8.150 nan 0.000 0.446 600 C N -0.170 119.120 119.300 -0.017 0.000 2.422 600 C HA -0.082 4.379 4.460 0.002 0.000 0.279 600 C C 2.258 177.237 174.990 -0.018 0.000 1.305 600 C CA 0.962 59.974 59.018 -0.011 0.000 1.757 600 C CB -1.025 26.716 27.740 0.001 0.000 1.962 600 C HN 0.605 nan 8.230 nan 0.000 0.499 601 D N 1.153 121.535 120.400 -0.029 0.000 2.103 601 D HA -0.080 4.561 4.640 0.002 0.000 0.199 601 D C 2.309 178.535 176.300 -0.124 0.000 0.978 601 D CA 1.817 55.787 54.000 -0.050 0.000 0.829 601 D CB -0.646 40.133 40.800 -0.036 0.000 0.981 601 D HN 0.604 nan 8.370 nan 0.000 0.464 602 S N 1.270 116.902 115.700 -0.113 0.000 2.399 602 S HA -0.085 4.386 4.470 0.002 0.000 0.231 602 S C 2.210 176.733 174.600 -0.128 0.000 1.022 602 S CA 1.142 59.255 58.200 -0.145 0.000 0.983 602 S CB -0.338 62.795 63.200 -0.110 0.000 0.803 602 S HN 0.250 nan 8.310 nan 0.000 0.480 603 A N 1.787 124.559 122.820 -0.080 0.000 1.933 603 A HA -0.098 4.223 4.320 0.002 0.000 0.218 603 A C 2.207 179.763 177.584 -0.046 0.000 1.175 603 A CA 1.556 53.561 52.037 -0.052 0.000 0.628 603 A CB -0.806 18.178 19.000 -0.026 0.000 0.814 603 A HN 0.683 nan 8.150 nan 0.000 0.444 604 E N -0.143 120.026 120.200 -0.052 0.000 2.077 604 E HA -0.136 4.215 4.350 0.002 0.000 0.193 604 E C 1.890 178.445 176.600 -0.075 0.000 0.989 604 E CA 1.483 57.881 56.400 -0.003 0.000 0.800 604 E CB -0.122 29.606 29.700 0.048 0.000 0.746 604 E HN 0.329 nan 8.360 nan 0.000 0.452 605 V N 1.655 121.352 119.914 -0.362 0.000 2.343 605 V HA -0.272 3.849 4.120 0.002 0.000 0.247 605 V C 2.544 178.572 176.094 -0.111 0.000 1.051 605 V CA 2.161 64.128 62.300 -0.556 0.000 1.036 605 V CB -0.592 30.793 31.823 -0.731 0.000 0.654 605 V HN 0.288 nan 8.190 nan 0.000 0.451 606 K N 0.332 120.678 120.400 -0.089 0.000 2.032 606 K HA -0.210 4.111 4.320 0.002 0.000 0.209 606 K C 2.215 178.828 176.600 0.022 0.000 1.048 606 K CA 1.717 57.983 56.287 -0.034 0.000 0.927 606 K CB -0.356 32.109 32.500 -0.059 0.000 0.712 606 K HN 0.423 nan 8.250 nan 0.000 0.441 607 A N 0.431 123.274 122.820 0.040 0.000 1.902 607 A HA -0.201 4.120 4.320 0.002 0.000 0.217 607 A C 1.927 179.579 177.584 0.112 0.000 1.181 607 A CA 1.477 53.549 52.037 0.058 0.000 0.623 607 A CB -1.064 17.974 19.000 0.064 0.000 0.818 607 A HN 0.727 nan 8.150 nan 0.000 0.443 608 W N 0.553 121.861 121.300 0.013 0.000 2.355 608 W HA -0.141 4.520 4.660 0.001 0.000 0.309 608 W C 1.679 178.222 176.519 0.039 0.000 1.206 608 W CA 1.867 59.254 57.345 0.070 0.000 1.284 608 W CB -0.243 29.352 29.460 0.225 0.000 1.145 608 W HN 0.245 nan 8.180 nan 0.000 0.502 609 L N 0.421 121.844 121.223 0.333 0.000 2.353 609 L HA -0.161 4.180 4.340 0.002 0.000 0.220 609 L C 1.935 178.806 176.870 0.002 0.000 1.133 609 L CA 1.309 56.261 54.840 0.187 0.000 0.798 609 L CB -0.611 41.566 42.059 0.196 0.000 0.922 609 L HN 0.065 nan 8.230 nan 0.000 0.445 610 E N -0.781 119.396 120.200 -0.039 0.000 2.442 610 E HA -0.026 4.325 4.350 0.002 0.000 0.195 610 E C 0.844 177.370 176.600 -0.123 0.000 1.030 610 E CA 0.281 56.629 56.400 -0.087 0.000 0.869 610 E CB 0.238 29.896 29.700 -0.069 0.000 0.857 610 E HN 0.461 nan 8.360 nan 0.000 0.505 611 T N -1.239 113.211 114.554 -0.174 0.000 2.904 611 T HA 0.079 4.430 4.350 0.002 0.000 0.290 611 T C 1.482 176.076 174.700 -0.176 0.000 1.018 611 T CA -0.140 61.847 62.100 -0.188 0.000 1.075 611 T CB 1.711 70.425 68.868 -0.257 0.000 0.986 611 T HN -0.009 nan 8.240 nan 0.000 0.523 612 S N 1.285 116.914 115.700 -0.119 0.000 2.382 612 S HA -0.183 4.288 4.470 0.002 0.000 0.228 612 S C 1.730 176.286 174.600 -0.073 0.000 1.027 612 S CA 0.956 59.124 58.200 -0.052 0.000 0.991 612 S CB -0.550 62.629 63.200 -0.036 0.000 0.823 612 S HN 0.874 nan 8.310 nan 0.000 0.469 613 E N 2.065 122.162 120.200 -0.171 0.000 2.072 613 E HA -0.020 4.331 4.350 0.002 0.000 0.190 613 E C 2.275 178.629 176.600 -0.410 0.000 0.982 613 E CA 1.224 57.495 56.400 -0.215 0.000 0.803 613 E CB -1.384 28.204 29.700 -0.186 0.000 0.755 613 E HN 0.588 nan 8.360 nan 0.000 0.453 614 G N 0.941 109.274 108.800 -0.778 0.000 2.418 614 G HA2 -0.275 3.686 3.960 0.002 0.000 0.217 614 G HA3 -0.275 3.686 3.960 0.002 0.000 0.217 614 G C 1.412 175.945 174.900 -0.611 0.000 1.158 614 G CA 0.796 44.986 45.100 -1.516 0.000 0.771 614 G HN 0.277 nan 8.290 nan 0.000 0.545 615 F N 2.510 122.220 119.950 -0.400 0.000 2.102 615 F HA 0.082 4.610 4.527 0.001 0.000 0.298 615 F C 2.791 178.538 175.800 -0.089 0.000 1.105 615 F CA 1.249 59.146 58.000 -0.172 0.000 1.239 615 F CB -0.483 38.430 39.000 -0.144 0.000 0.991 615 F HN 0.229 nan 8.300 nan 0.000 0.474 616 A N 0.002 122.711 122.820 -0.186 0.000 1.917 616 A HA -0.179 4.142 4.320 0.002 0.000 0.219 616 A C 2.330 179.818 177.584 -0.160 0.000 1.182 616 A CA 2.235 54.153 52.037 -0.199 0.000 0.633 616 A CB -1.474 17.489 19.000 -0.062 0.000 0.819 616 A HN 0.300 nan 8.150 nan 0.000 0.448 617 V N 0.408 120.265 119.914 -0.095 0.000 2.343 617 V HA -0.236 3.885 4.120 0.002 0.000 0.247 617 V C 2.418 178.560 176.094 0.081 0.000 1.051 617 V CA 1.753 64.079 62.300 0.043 0.000 1.036 617 V CB -0.629 31.274 31.823 0.133 0.000 0.654 617 V HN 0.520 nan 8.190 nan 0.000 0.451 618 I N 0.158 120.758 120.570 0.050 0.000 2.286 618 I HA -0.184 3.987 4.170 0.002 0.000 0.245 618 I C 2.415 178.552 176.117 0.034 0.000 1.104 618 I CA 1.628 63.005 61.300 0.128 0.000 1.397 618 I CB -1.173 36.944 38.000 0.195 0.000 1.072 618 I HN 0.382 nan 8.210 nan 0.000 0.417 619 K N 1.214 121.457 120.400 -0.263 0.000 2.057 619 K HA -0.247 4.074 4.320 0.002 0.000 0.207 619 K C 2.099 178.686 176.600 -0.021 0.000 1.049 619 K CA 1.776 57.898 56.287 -0.275 0.000 0.931 619 K CB -0.055 32.065 32.500 -0.634 0.000 0.714 619 K HN 0.288 nan 8.250 nan 0.000 0.440 620 E N -0.146 120.040 120.200 -0.024 0.000 2.051 620 E HA -0.206 4.145 4.350 0.002 0.000 0.192 620 E C 1.793 178.441 176.600 0.079 0.000 0.991 620 E CA 1.175 57.594 56.400 0.033 0.000 0.799 620 E CB -0.171 29.548 29.700 0.031 0.000 0.748 620 E HN 0.444 nan 8.360 nan 0.000 0.449 621 A N 0.365 123.251 122.820 0.109 0.000 1.933 621 A HA -0.160 4.161 4.320 0.002 0.000 0.218 621 A C 2.008 179.664 177.584 0.120 0.000 1.175 621 A CA 1.229 53.336 52.037 0.116 0.000 0.628 621 A CB -0.838 18.252 19.000 0.149 0.000 0.814 621 A HN 0.512 nan 8.150 nan 0.000 0.444 622 F N 1.034 120.999 119.950 0.024 0.000 2.113 622 F HA -0.150 4.377 4.527 0.000 0.000 0.297 622 F C 1.547 177.354 175.800 0.013 0.000 1.103 622 F CA 1.994 60.004 58.000 0.017 0.000 1.248 622 F CB -0.021 39.019 39.000 0.067 0.000 0.999 622 F HN 0.219 nan 8.300 nan 0.000 0.475 623 D N -0.418 120.151 120.400 0.280 0.000 2.312 623 D HA -0.119 4.522 4.640 0.002 0.000 0.211 623 D C 2.426 178.751 176.300 0.042 0.000 0.964 623 D CA 1.234 55.336 54.000 0.170 0.000 0.877 623 D CB -0.465 40.425 40.800 0.150 0.000 0.924 623 D HN 0.375 nan 8.370 nan 0.000 0.515 624 S N -0.224 115.487 115.700 0.018 0.000 2.481 624 S HA -0.129 4.342 4.470 0.002 0.000 0.231 624 S C 1.930 176.504 174.600 -0.043 0.000 0.996 624 S CA 1.393 59.587 58.200 -0.010 0.000 0.942 624 S CB -0.674 62.526 63.200 0.001 0.000 0.768 624 S HN 0.317 nan 8.310 nan 0.000 0.520 625 T N -1.805 112.698 114.554 -0.086 0.000 3.055 625 T HA 0.265 4.617 4.350 0.002 0.000 0.265 625 T C 0.669 175.317 174.700 -0.086 0.000 1.111 625 T CA 0.545 62.578 62.100 -0.112 0.000 1.118 625 T CB -0.248 68.499 68.868 -0.201 0.000 0.909 625 T HN 0.422 nan 8.240 nan 0.000 0.501 626 S N -0.136 115.524 115.700 -0.066 0.000 2.595 626 S HA 0.343 4.814 4.470 0.002 0.000 0.270 626 S C 0.512 175.073 174.600 -0.064 0.000 1.145 626 S CA -0.836 57.339 58.200 -0.041 0.000 0.825 626 S CB 1.185 64.388 63.200 0.006 0.000 1.107 626 S HN 0.419 nan 8.310 nan 0.000 0.461 627 R N 0.866 121.271 120.500 -0.159 0.000 2.189 627 R HA 0.109 4.450 4.340 0.002 0.000 0.218 627 R C 0.925 176.989 176.300 -0.394 0.000 1.074 627 R CA 1.419 57.318 56.100 -0.335 0.000 0.991 627 R CB -0.477 29.497 30.300 -0.544 0.000 0.883 627 R HN 0.543 nan 8.270 nan 0.000 0.457 628 F N 1.507 121.476 119.950 0.031 0.000 2.746 628 F HA 0.349 4.878 4.527 0.003 0.000 0.297 628 F C 1.137 176.989 175.800 0.086 0.000 1.113 628 F CA -0.412 57.618 58.000 0.049 0.000 1.367 628 F CB 0.341 39.364 39.000 0.039 0.000 1.111 628 F HN -0.011 nan 8.300 nan 0.000 0.590 629 A N 1.955 124.908 122.820 0.221 0.000 2.489 629 A HA 0.294 4.615 4.320 0.002 0.000 0.289 629 A C 0.245 178.008 177.584 0.299 0.000 1.216 629 A CA -0.049 52.151 52.037 0.271 0.000 0.883 629 A CB -0.258 18.806 19.000 0.108 0.000 1.110 629 A HN 0.145 nan 8.150 nan 0.000 0.523 630 R N 3.227 123.910 120.500 0.304 0.000 2.443 630 R HA 0.174 4.515 4.340 0.002 0.000 0.287 630 R C -1.127 175.267 176.300 0.156 0.000 1.425 630 R CA -0.839 55.384 56.100 0.206 0.000 1.300 630 R CB 0.883 31.276 30.300 0.155 0.000 1.129 630 R HN 0.655 nan 8.270 nan 0.000 0.577 631 L N 3.387 124.658 121.223 0.080 0.000 2.698 631 L HA -0.064 4.277 4.340 0.002 0.000 0.272 631 L C 1.283 178.198 176.870 0.075 0.000 1.154 631 L CA 1.008 55.760 54.840 -0.145 0.000 0.964 631 L CB 0.440 42.279 42.059 -0.367 0.000 1.272 631 L HN 0.494 nan 8.230 nan 0.000 0.483 632 Q N 4.193 124.040 119.800 0.077 0.000 1.984 632 Q HA 0.009 4.350 4.340 0.002 0.000 0.196 632 Q C -0.016 176.058 176.000 0.123 0.000 0.975 632 Q CA 1.643 57.511 55.803 0.108 0.000 0.827 632 Q CB 0.161 28.930 28.738 0.052 0.000 0.894 632 Q HN 0.746 nan 8.270 nan 0.000 0.438 633 K N -1.142 119.291 120.400 0.056 0.000 2.469 633 K HA 0.615 4.936 4.320 0.002 0.000 0.268 633 K C -1.617 174.972 176.600 -0.018 0.000 1.027 633 K CA -0.887 55.367 56.287 -0.054 0.000 0.893 633 K CB 1.299 33.744 32.500 -0.092 0.000 1.460 633 K HN -0.109 nan 8.250 nan 0.000 0.449 634 L N 1.300 122.467 121.223 -0.093 0.000 2.409 634 L HA 0.369 4.710 4.340 0.002 0.000 0.272 634 L C -1.683 175.166 176.870 -0.035 0.000 0.980 634 L CA -0.289 54.497 54.840 -0.090 0.000 0.826 634 L CB 1.585 43.597 42.059 -0.078 0.000 1.268 634 L HN 0.861 nan 8.230 nan 0.000 0.407 635 H N 1.520 120.552 119.070 -0.064 0.000 2.539 635 H HA 0.721 5.277 4.556 0.002 0.000 0.332 635 H C -0.696 174.696 175.328 0.106 0.000 1.031 635 H CA -0.235 55.822 56.048 0.016 0.000 1.206 635 H CB 1.246 31.024 29.762 0.027 0.000 1.446 635 H HN 0.656 nan 8.280 nan 0.000 0.496 636 T N 1.614 115.988 114.554 -0.301 0.000 2.885 636 T HA 0.600 4.951 4.350 0.002 0.000 0.285 636 T C -0.554 174.012 174.700 -0.224 0.000 1.019 636 T CA -1.005 61.001 62.100 -0.156 0.000 1.010 636 T CB 1.652 70.443 68.868 -0.129 0.000 1.022 636 T HN 0.468 nan 8.240 nan 0.000 0.466 637 S N 1.779 117.389 115.700 -0.151 0.000 2.547 637 S HA 0.660 5.131 4.470 0.002 0.000 0.281 637 S C -1.044 173.520 174.600 -0.060 0.000 1.118 637 S CA -0.909 57.214 58.200 -0.129 0.000 0.947 637 S CB 0.701 63.794 63.200 -0.178 0.000 1.053 637 S HN 0.756 nan 8.310 nan 0.000 0.482 638 I N 3.216 123.770 120.570 -0.027 0.000 2.460 638 I HA 0.655 4.826 4.170 0.002 0.000 0.298 638 I C -0.037 176.104 176.117 0.041 0.000 0.989 638 I CA -0.728 60.574 61.300 0.005 0.000 1.173 638 I CB 1.845 39.829 38.000 -0.025 0.000 1.338 638 I HN 0.795 nan 8.210 nan 0.000 0.456 639 A N 4.966 127.835 122.820 0.082 0.000 2.815 639 A HA 0.655 4.976 4.320 0.002 0.000 0.318 639 A C 0.325 177.940 177.584 0.051 0.000 1.186 639 A CA 0.138 52.226 52.037 0.085 0.000 0.754 639 A CB 0.461 19.560 19.000 0.166 0.000 1.151 639 A HN 1.075 nan 8.150 nan 0.000 0.452 640 G N 2.903 111.716 108.800 0.021 0.000 2.591 640 G HA2 -0.385 3.576 3.960 0.002 0.000 0.298 640 G HA3 -0.385 3.576 3.960 0.002 0.000 0.298 640 G C 1.092 175.985 174.900 -0.012 0.000 1.195 640 G CA 0.915 46.018 45.100 0.006 0.000 0.989 640 G HN 1.645 nan 8.290 nan 0.000 0.551 641 R N 1.303 121.792 120.500 -0.018 0.000 2.313 641 R HA 0.188 4.529 4.340 0.002 0.000 0.199 641 R C 0.178 176.437 176.300 -0.069 0.000 0.958 641 R CA 0.532 56.608 56.100 -0.039 0.000 1.047 641 R CB -0.227 30.054 30.300 -0.031 0.000 0.955 641 R HN 0.362 nan 8.270 nan 0.000 0.481 642 N N 1.275 119.934 118.700 -0.069 0.000 2.509 642 N HA 0.263 5.004 4.740 0.002 0.000 0.287 642 N C -1.393 173.997 175.510 -0.199 0.000 1.121 642 N CA -0.551 52.401 53.050 -0.164 0.000 0.977 642 N CB 1.658 40.056 38.487 -0.148 0.000 1.167 642 N HN 0.095 nan 8.380 nan 0.000 0.476 643 L N 2.471 123.492 121.223 -0.337 0.000 2.441 643 L HA 0.434 4.775 4.340 0.002 0.000 0.270 643 L C -1.833 174.790 176.870 -0.412 0.000 0.973 643 L CA -0.620 54.065 54.840 -0.260 0.000 0.842 643 L CB 0.670 42.624 42.059 -0.175 0.000 1.239 643 L HN 0.423 nan 8.230 nan 0.000 0.406 644 Y N 5.657 125.827 120.300 -0.216 0.000 2.326 644 Y HA 0.634 5.184 4.550 0.001 0.000 0.337 644 Y C -0.040 175.767 175.900 -0.156 0.000 1.023 644 Y CA -0.402 57.540 58.100 -0.263 0.000 1.143 644 Y CB 1.318 39.349 38.460 -0.715 0.000 1.183 644 Y HN 0.399 nan 8.280 nan 0.000 0.485 645 I N 4.127 124.787 120.570 0.150 0.000 2.418 645 I HA 0.399 4.570 4.170 0.002 0.000 0.287 645 I C -0.311 175.960 176.117 0.257 0.000 1.008 645 I CA -0.809 60.560 61.300 0.116 0.000 1.104 645 I CB 1.688 39.695 38.000 0.010 0.000 1.264 645 I HN 0.463 nan 8.210 nan 0.000 0.438 646 R N 6.254 126.905 120.500 0.250 0.000 2.233 646 R HA 0.442 4.783 4.340 0.002 0.000 0.334 646 R C -1.342 174.993 176.300 0.058 0.000 1.037 646 R CA -0.533 55.721 56.100 0.257 0.000 0.920 646 R CB 0.493 30.930 30.300 0.228 0.000 1.137 646 R HN 0.348 nan 8.270 nan 0.000 0.492 647 F N 2.403 122.440 119.950 0.145 0.000 2.427 647 F HA 0.227 4.754 4.527 0.000 0.000 0.352 647 F C 0.654 176.473 175.800 0.032 0.000 1.100 647 F CA 0.154 58.187 58.000 0.054 0.000 1.191 647 F CB 1.337 40.393 39.000 0.093 0.000 1.128 647 F HN 0.375 nan 8.300 nan 0.000 0.533 648 Q N 2.357 122.218 119.800 0.101 0.000 2.356 648 Q HA 0.639 4.980 4.340 0.002 0.000 0.270 648 Q C -1.281 174.748 176.000 0.049 0.000 1.058 648 Q CA -0.564 55.289 55.803 0.084 0.000 0.802 648 Q CB 2.099 30.863 28.738 0.044 0.000 1.303 648 Q HN 0.717 nan 8.270 nan 0.000 0.444 649 S N 2.477 118.244 115.700 0.112 0.000 2.552 649 S HA 0.521 4.992 4.470 0.002 0.000 0.272 649 S C -1.286 173.405 174.600 0.150 0.000 1.150 649 S CA -0.739 57.547 58.200 0.143 0.000 0.849 649 S CB 1.315 64.685 63.200 0.283 0.000 1.113 649 S HN 0.720 nan 8.310 nan 0.000 0.458 650 R N 0.948 121.534 120.500 0.143 0.000 2.652 650 R HA 0.516 4.857 4.340 0.002 0.000 0.271 650 R C 0.067 176.453 176.300 0.143 0.000 1.129 650 R CA 0.268 56.438 56.100 0.117 0.000 1.200 650 R CB 0.634 31.000 30.300 0.110 0.000 1.146 650 R HN 0.786 nan 8.270 nan 0.000 0.581 651 S N -1.113 114.633 115.700 0.077 0.000 2.686 651 S HA 0.248 4.719 4.470 0.002 0.000 0.223 651 S C 0.568 175.048 174.600 -0.200 0.000 0.885 651 S CA -0.285 57.938 58.200 0.039 0.000 1.115 651 S CB 0.558 63.777 63.200 0.031 0.000 1.459 651 S HN 1.101 nan 8.310 nan 0.000 0.444 652 G N 2.988 111.635 108.800 -0.256 0.000 2.634 652 G HA2 -0.331 3.630 3.960 0.002 0.000 0.309 652 G HA3 -0.331 3.630 3.960 0.002 0.000 0.309 652 G C 0.114 174.810 174.900 -0.340 0.000 1.265 652 G CA 0.856 45.607 45.100 -0.583 0.000 0.998 652 G HN 0.518 nan 8.290 nan 0.000 0.551 653 D N 1.973 122.146 120.400 -0.379 0.000 2.340 653 D HA 0.415 5.056 4.640 0.002 0.000 0.217 653 D C 1.217 177.410 176.300 -0.177 0.000 1.081 653 D CA 0.787 54.659 54.000 -0.212 0.000 0.842 653 D CB 0.214 40.913 40.800 -0.168 0.000 0.934 653 D HN 0.723 nan 8.370 nan 0.000 0.511 654 A N 1.074 123.773 122.820 -0.201 0.000 2.316 654 A HA 0.225 4.546 4.320 0.002 0.000 0.284 654 A C 1.276 178.808 177.584 -0.087 0.000 1.115 654 A CA -0.437 51.522 52.037 -0.129 0.000 0.812 654 A CB 1.169 20.099 19.000 -0.116 0.000 1.064 654 A HN 0.001 nan 8.150 nan 0.000 0.489 655 M N 1.790 121.350 119.600 -0.067 0.000 2.202 655 M HA -0.055 4.426 4.480 0.002 0.000 0.262 655 M C 1.348 177.641 176.300 -0.012 0.000 1.063 655 M CA 2.434 57.708 55.300 -0.044 0.000 1.097 655 M CB -0.945 31.627 32.600 -0.048 0.000 1.382 655 M HN 1.738 nan 8.290 nan 0.000 0.413 656 G N 0.090 108.883 108.800 -0.011 0.000 2.143 656 G HA2 -0.328 3.633 3.960 0.002 0.000 0.249 656 G HA3 -0.328 3.633 3.960 0.002 0.000 0.249 656 G C 0.608 175.531 174.900 0.039 0.000 0.981 656 G CA 0.832 45.944 45.100 0.019 0.000 0.665 656 G HN 0.467 nan 8.290 nan 0.000 0.528 657 M N 0.876 120.493 119.600 0.030 0.000 2.065 657 M HA 0.010 4.492 4.480 0.002 0.000 0.259 657 M C 2.363 178.681 176.300 0.030 0.000 1.071 657 M CA 2.638 57.961 55.300 0.039 0.000 1.109 657 M CB -0.544 32.075 32.600 0.032 0.000 1.313 657 M HN 0.303 nan 8.290 nan 0.000 0.408 658 N N -0.368 118.341 118.700 0.014 0.000 2.104 658 N HA -0.206 4.535 4.740 0.002 0.000 0.190 658 N C 1.815 177.318 175.510 -0.011 0.000 1.024 658 N CA 1.836 54.887 53.050 0.002 0.000 0.853 658 N CB -0.535 37.951 38.487 -0.001 0.000 1.008 658 N HN 0.493 nan 8.380 nan 0.000 0.424 659 M N 0.495 120.095 119.600 0.000 0.000 2.080 659 M HA -0.139 4.342 4.480 0.002 0.000 0.260 659 M C 1.450 177.722 176.300 -0.046 0.000 1.068 659 M CA 1.424 56.717 55.300 -0.012 0.000 1.109 659 M CB 0.051 32.671 32.600 0.034 0.000 1.342 659 M HN -0.033 nan 8.290 nan 0.000 0.405 660 I N 0.013 120.600 120.570 0.028 0.000 2.361 660 I HA -0.198 3.973 4.170 0.002 0.000 0.251 660 I C 2.396 178.508 176.117 -0.008 0.000 1.133 660 I CA 1.116 62.470 61.300 0.091 0.000 1.413 660 I CB -1.680 36.442 38.000 0.202 0.000 1.073 660 I HN 0.314 nan 8.210 nan 0.000 0.424 661 S N 0.758 116.445 115.700 -0.021 0.000 2.356 661 S HA -0.154 4.317 4.470 0.002 0.000 0.223 661 S C 1.977 176.504 174.600 -0.121 0.000 1.032 661 S CA 1.148 59.320 58.200 -0.046 0.000 1.005 661 S CB -0.088 63.102 63.200 -0.018 0.000 0.867 661 S HN 0.421 nan 8.310 nan 0.000 0.449 662 K N 0.608 120.924 120.400 -0.140 0.000 2.032 662 K HA -0.097 4.224 4.320 0.002 0.000 0.209 662 K C 2.389 178.806 176.600 -0.305 0.000 1.048 662 K CA 1.279 57.461 56.287 -0.175 0.000 0.927 662 K CB -0.671 31.741 32.500 -0.147 0.000 0.712 662 K HN 0.431 nan 8.250 nan 0.000 0.441 663 G N 0.624 109.108 108.800 -0.527 0.000 2.446 663 G HA2 -0.265 3.696 3.960 0.002 0.000 0.217 663 G HA3 -0.265 3.696 3.960 0.002 0.000 0.217 663 G C 1.496 175.969 174.900 -0.711 0.000 1.168 663 G CA 1.478 45.920 45.100 -1.096 0.000 0.771 663 G HN 0.245 nan 8.290 nan 0.000 0.551 664 T N 0.802 115.095 114.554 -0.435 0.000 2.684 664 T HA -0.088 4.263 4.350 0.002 0.000 0.267 664 T C 2.182 176.701 174.700 -0.300 0.000 1.036 664 T CA 1.608 63.423 62.100 -0.474 0.000 1.148 664 T CB -0.213 68.444 68.868 -0.351 0.000 0.863 664 T HN 0.466 nan 8.240 nan 0.000 0.436 665 E N 0.449 120.534 120.200 -0.192 0.000 2.110 665 E HA -0.121 4.230 4.350 0.002 0.000 0.193 665 E C 2.385 178.934 176.600 -0.084 0.000 0.988 665 E CA 0.711 57.044 56.400 -0.110 0.000 0.804 665 E CB 0.003 29.650 29.700 -0.088 0.000 0.745 665 E HN 0.110 nan 8.360 nan 0.000 0.458 666 K N 0.640 120.973 120.400 -0.111 0.000 2.057 666 K HA -0.045 4.276 4.320 0.002 0.000 0.206 666 K C 1.986 178.596 176.600 0.016 0.000 1.050 666 K CA 1.158 57.411 56.287 -0.056 0.000 0.935 666 K CB -0.210 32.236 32.500 -0.089 0.000 0.715 666 K HN 0.096 nan 8.250 nan 0.000 0.439 667 A N 1.260 124.096 122.820 0.026 0.000 1.902 667 A HA -0.104 4.217 4.320 0.002 0.000 0.217 667 A C 2.344 180.045 177.584 0.195 0.000 1.181 667 A CA 1.203 53.342 52.037 0.170 0.000 0.623 667 A CB -0.563 18.606 19.000 0.282 0.000 0.818 667 A HN 0.284 nan 8.150 nan 0.000 0.443 668 L N -0.550 120.740 121.223 0.113 0.000 2.141 668 L HA -0.133 4.208 4.340 0.002 0.000 0.209 668 L C 2.774 179.734 176.870 0.149 0.000 1.094 668 L CA 1.259 56.193 54.840 0.157 0.000 0.763 668 L CB -0.403 41.715 42.059 0.098 0.000 0.908 668 L HN 0.316 nan 8.230 nan 0.000 0.437 669 S N -0.128 115.630 115.700 0.097 0.000 2.368 669 S HA -0.184 4.287 4.470 0.002 0.000 0.224 669 S C 1.946 176.639 174.600 0.155 0.000 1.029 669 S CA 1.362 59.616 58.200 0.090 0.000 0.988 669 S CB -0.089 63.129 63.200 0.030 0.000 0.838 669 S HN 0.240 nan 8.310 nan 0.000 0.462 670 K N 1.712 122.213 120.400 0.167 0.000 2.097 670 K HA 0.013 4.335 4.320 0.002 0.000 0.206 670 K C 1.852 178.626 176.600 0.291 0.000 1.049 670 K CA 0.980 57.398 56.287 0.219 0.000 0.933 670 K CB -0.686 31.956 32.500 0.236 0.000 0.717 670 K HN 0.267 nan 8.250 nan 0.000 0.442 671 L N 0.355 121.737 121.223 0.265 0.000 2.141 671 L HA -0.060 4.281 4.340 0.002 0.000 0.209 671 L C 2.084 179.090 176.870 0.225 0.000 1.094 671 L CA 2.015 56.993 54.840 0.230 0.000 0.763 671 L CB -0.736 41.462 42.059 0.232 0.000 0.908 671 L HN 0.489 nan 8.230 nan 0.000 0.437 672 H N -0.669 118.474 119.070 0.121 0.000 2.457 672 H HA -0.097 4.460 4.556 0.002 0.000 0.294 672 H C 1.983 177.329 175.328 0.030 0.000 1.064 672 H CA 1.828 57.924 56.048 0.080 0.000 1.330 672 H CB 0.225 30.017 29.762 0.051 0.000 1.395 672 H HN 0.530 nan 8.280 nan 0.000 0.541 673 E N -0.679 119.559 120.200 0.063 0.000 2.072 673 E HA -0.168 4.183 4.350 0.002 0.000 0.190 673 E C 1.377 177.810 176.600 -0.279 0.000 0.982 673 E CA 1.101 57.437 56.400 -0.106 0.000 0.803 673 E CB -0.052 29.573 29.700 -0.126 0.000 0.755 673 E HN 0.633 nan 8.360 nan 0.000 0.453 674 Y N -0.947 119.156 120.300 -0.329 0.000 2.395 674 Y HA -0.001 4.550 4.550 0.001 0.000 0.293 674 Y C 0.574 175.884 175.900 -0.984 0.000 1.123 674 Y CA 0.550 58.250 58.100 -0.666 0.000 1.227 674 Y CB 0.369 38.264 38.460 -0.943 0.000 1.012 674 Y HN -0.087 nan 8.280 nan 0.000 0.552 675 F N 0.769 120.601 119.950 -0.197 0.000 2.622 675 F HA 0.326 4.855 4.527 0.002 0.000 0.338 675 F C -1.807 173.795 175.800 -0.329 0.000 1.334 675 F CA -2.410 55.453 58.000 -0.229 0.000 1.179 675 F CB 0.989 39.860 39.000 -0.215 0.000 1.471 675 F HN -0.167 nan 8.300 nan 0.000 0.576 676 P HA -0.211 nan 4.420 nan 0.000 0.218 676 P C 0.697 177.813 177.300 -0.307 0.000 1.146 676 P CA 1.571 64.363 63.100 -0.512 0.000 0.813 676 P CB 0.354 31.888 31.700 -0.275 0.000 0.778 677 E N -0.934 119.201 120.200 -0.108 0.000 2.511 677 E HA 0.035 4.386 4.350 0.002 0.000 0.196 677 E C 1.133 177.740 176.600 0.011 0.000 1.066 677 E CA -0.225 56.161 56.400 -0.023 0.000 0.871 677 E CB -0.235 29.466 29.700 0.002 0.000 0.863 677 E HN 0.322 nan 8.360 nan 0.000 0.520 678 M N 2.153 121.761 119.600 0.013 0.000 2.217 678 M HA -0.007 4.474 4.480 0.002 0.000 0.352 678 M C -0.274 176.107 176.300 0.135 0.000 1.376 678 M CA 0.219 55.554 55.300 0.059 0.000 1.107 678 M CB 0.641 33.283 32.600 0.069 0.000 1.723 678 M HN -0.155 nan 8.290 nan 0.000 0.461 679 Q N 5.813 125.654 119.800 0.068 0.000 2.290 679 Q HA 0.404 4.745 4.340 0.002 0.000 0.259 679 Q C -1.475 174.544 176.000 0.033 0.000 0.941 679 Q CA -0.540 55.298 55.803 0.059 0.000 0.912 679 Q CB 1.058 29.812 28.738 0.026 0.000 1.244 679 Q HN 0.848 nan 8.270 nan 0.000 0.441 680 I N 5.822 126.412 120.570 0.033 0.000 2.294 680 I HA -0.024 4.147 4.170 0.002 0.000 0.295 680 I C 0.812 176.931 176.117 0.003 0.000 1.098 680 I CA -0.266 61.045 61.300 0.018 0.000 1.277 680 I CB 0.750 38.760 38.000 0.016 0.000 1.434 680 I HN 0.740 nan 8.210 nan 0.000 0.498 681 L N 6.797 128.015 121.223 -0.009 0.000 2.072 681 L HA 0.226 4.567 4.340 0.002 0.000 0.205 681 L C 0.834 177.708 176.870 0.008 0.000 1.079 681 L CA 1.203 56.038 54.840 -0.007 0.000 0.752 681 L CB -0.056 41.988 42.059 -0.026 0.000 0.906 681 L HN 0.695 nan 8.230 nan 0.000 0.436 682 A N -2.537 120.293 122.820 0.017 0.000 2.532 682 A HA 0.386 4.707 4.320 0.002 0.000 0.296 682 A C 0.321 177.937 177.584 0.053 0.000 1.058 682 A CA 0.115 52.174 52.037 0.036 0.000 0.729 682 A CB 0.362 19.393 19.000 0.051 0.000 1.285 682 A HN -0.117 nan 8.150 nan 0.000 0.396 683 V N 1.563 121.506 119.914 0.048 0.000 2.688 683 V HA 0.012 4.134 4.120 0.002 0.000 0.256 683 V C 0.920 177.073 176.094 0.097 0.000 1.084 683 V CA 2.766 65.100 62.300 0.057 0.000 1.103 683 V CB 0.093 31.933 31.823 0.029 0.000 0.688 683 V HN 1.307 nan 8.190 nan 0.000 0.480 684 S N -0.685 115.077 115.700 0.103 0.000 2.707 684 S HA 0.633 5.104 4.470 0.002 0.000 0.312 684 S C 0.449 175.143 174.600 0.158 0.000 1.116 684 S CA -0.028 58.256 58.200 0.139 0.000 1.078 684 S CB 1.240 64.509 63.200 0.115 0.000 0.997 684 S HN 0.488 nan 8.310 nan 0.000 0.477 685 G N 3.007 111.944 108.800 0.228 0.000 3.523 685 G HA2 0.210 4.171 3.960 0.002 0.000 0.270 685 G HA3 0.210 4.171 3.960 0.002 0.000 0.270 685 G C 0.426 175.511 174.900 0.309 0.000 1.134 685 G CA -0.539 44.736 45.100 0.292 0.000 0.825 685 G HN 0.813 nan 8.290 nan 0.000 0.534 686 N N -1.652 117.186 118.700 0.229 0.000 2.800 686 N HA -0.227 4.514 4.740 0.002 0.000 0.250 686 N C 0.313 175.954 175.510 0.217 0.000 1.078 686 N CA 0.754 53.910 53.050 0.177 0.000 0.804 686 N CB -1.607 36.955 38.487 0.124 0.000 1.135 686 N HN 0.508 nan 8.380 nan 0.000 0.565 687 Y N -0.274 120.100 120.300 0.123 0.000 2.468 687 Y HA 0.256 4.806 4.550 0.000 0.000 0.268 687 Y C 1.678 177.648 175.900 0.115 0.000 1.177 687 Y CA -0.121 58.039 58.100 0.099 0.000 1.265 687 Y CB -0.037 38.529 38.460 0.176 0.000 1.103 687 Y HN 0.351 nan 8.280 nan 0.000 0.522 688 C N -0.753 118.629 119.300 0.137 0.000 2.455 688 C HA -0.069 4.392 4.460 0.002 0.000 0.281 688 C C 1.166 176.146 174.990 -0.016 0.000 1.237 688 C CA 1.122 60.186 59.018 0.077 0.000 1.726 688 C CB -1.179 26.627 27.740 0.110 0.000 2.068 688 C HN 0.332 nan 8.230 nan 0.000 0.466 689 T N 0.803 115.350 114.554 -0.010 0.000 2.794 689 T HA 0.384 4.735 4.350 0.002 0.000 0.280 689 T C -1.027 173.699 174.700 0.044 0.000 0.987 689 T CA 0.074 62.193 62.100 0.032 0.000 0.993 689 T CB 1.388 70.267 68.868 0.019 0.000 0.939 689 T HN 0.315 nan 8.240 nan 0.000 0.449 690 D N 2.091 122.527 120.400 0.059 0.000 2.280 690 D HA 0.312 4.953 4.640 0.002 0.000 0.236 690 D C 0.085 176.414 176.300 0.048 0.000 1.082 690 D CA -0.446 53.587 54.000 0.057 0.000 0.834 690 D CB 0.453 41.291 40.800 0.065 0.000 1.100 690 D HN 0.485 nan 8.370 nan 0.000 0.486 691 K N 0.876 121.302 120.400 0.043 0.000 3.209 691 K HA -0.241 4.080 4.320 0.002 0.000 0.289 691 K C -0.650 175.965 176.600 0.025 0.000 1.191 691 K CA 0.786 57.094 56.287 0.035 0.000 0.851 691 K CB -0.921 31.602 32.500 0.037 0.000 1.242 691 K HN 0.337 nan 8.250 nan 0.000 0.480 692 K N 0.012 120.426 120.400 0.023 0.000 2.498 692 K HA 0.351 4.672 4.320 0.002 0.000 0.254 692 K C -2.710 173.894 176.600 0.008 0.000 0.933 692 K CA -1.980 54.316 56.287 0.014 0.000 0.806 692 K CB 1.646 34.159 32.500 0.021 0.000 1.301 692 K HN -0.229 nan 8.250 nan 0.000 0.432 693 P HA 0.283 nan 4.420 nan 0.000 0.268 693 P C -1.360 175.936 177.300 -0.007 0.000 1.205 693 P CA -0.389 62.701 63.100 -0.017 0.000 0.771 693 P CB 1.114 32.790 31.700 -0.041 0.000 0.858 694 A N 1.854 124.675 122.820 0.002 0.000 2.540 694 A HA 0.556 4.877 4.320 0.002 0.000 0.297 694 A C 0.789 178.394 177.584 0.035 0.000 1.056 694 A CA -0.101 51.941 52.037 0.010 0.000 0.700 694 A CB 1.018 20.021 19.000 0.006 0.000 1.280 694 A HN 0.390 nan 8.150 nan 0.000 0.398 695 A N 1.572 124.416 122.820 0.040 0.000 1.972 695 A HA -0.027 4.294 4.320 0.002 0.000 0.219 695 A C 1.793 179.438 177.584 0.102 0.000 1.169 695 A CA 1.785 53.881 52.037 0.097 0.000 0.635 695 A CB -0.621 18.428 19.000 0.082 0.000 0.810 695 A HN 1.339 nan 8.150 nan 0.000 0.446 696 I N -0.023 120.552 120.570 0.008 0.000 2.264 696 I HA -0.295 3.876 4.170 0.002 0.000 0.248 696 I C 1.833 177.915 176.117 -0.058 0.000 1.111 696 I CA 1.744 62.994 61.300 -0.083 0.000 1.382 696 I CB -0.161 37.699 38.000 -0.234 0.000 1.060 696 I HN 0.282 nan 8.210 nan 0.000 0.418 697 N N 0.358 119.060 118.700 0.003 0.000 2.188 697 N HA -0.243 4.498 4.740 0.002 0.000 0.184 697 N C 1.455 177.028 175.510 0.104 0.000 1.018 697 N CA 1.453 54.523 53.050 0.033 0.000 0.858 697 N CB -0.621 37.902 38.487 0.060 0.000 0.989 697 N HN 0.641 nan 8.380 nan 0.000 0.426 698 W N 1.446 122.720 121.300 -0.044 0.000 2.381 698 W HA -0.020 4.642 4.660 0.003 0.000 0.301 698 W C 1.464 177.961 176.519 -0.037 0.000 1.205 698 W CA 0.740 58.071 57.345 -0.023 0.000 1.285 698 W CB -0.126 29.335 29.460 0.002 0.000 1.133 698 W HN -0.026 nan 8.180 nan 0.000 0.521 699 I N 0.482 121.049 120.570 -0.005 0.000 2.480 699 I HA -0.187 3.984 4.170 0.002 0.000 0.251 699 I C 1.858 177.868 176.117 -0.178 0.000 1.124 699 I CA 1.279 62.492 61.300 -0.146 0.000 1.444 699 I CB -0.335 37.644 38.000 -0.034 0.000 1.098 699 I HN -0.104 nan 8.210 nan 0.000 0.428 700 E N 0.592 120.700 120.200 -0.154 0.000 2.460 700 E HA 0.256 4.607 4.350 0.002 0.000 0.200 700 E C 0.728 177.247 176.600 -0.134 0.000 1.011 700 E CA 0.309 56.606 56.400 -0.171 0.000 0.912 700 E CB 0.631 30.188 29.700 -0.238 0.000 0.953 700 E HN 0.426 nan 8.360 nan 0.000 0.494 701 G N 2.109 110.843 108.800 -0.111 0.000 2.758 701 G HA2 -0.257 3.704 3.960 0.002 0.000 0.686 701 G HA3 -0.257 3.704 3.960 0.002 0.000 0.686 701 G C -0.622 174.251 174.900 -0.044 0.000 1.389 701 G CA -0.231 44.823 45.100 -0.076 0.000 0.845 701 G HN 0.195 nan 8.290 nan 0.000 0.572 702 R N 0.511 121.002 120.500 -0.014 0.000 2.560 702 R HA 0.581 4.922 4.340 0.002 0.000 0.267 702 R C 0.949 177.262 176.300 0.021 0.000 1.150 702 R CA 0.802 56.906 56.100 0.007 0.000 0.997 702 R CB 0.910 31.221 30.300 0.017 0.000 1.250 702 R HN 2.828 nan 8.270 nan 0.000 0.433 703 G N 3.383 112.199 108.800 0.026 0.000 2.536 703 G HA2 -0.326 3.635 3.960 0.002 0.000 0.280 703 G HA3 -0.326 3.635 3.960 0.002 0.000 0.280 703 G C -1.002 173.907 174.900 0.015 0.000 1.152 703 G CA 0.243 45.359 45.100 0.027 0.000 0.970 703 G HN 0.515 nan 8.290 nan 0.000 0.549 704 K N 0.838 121.247 120.400 0.015 0.000 2.235 704 K HA 0.627 4.948 4.320 0.002 0.000 0.266 704 K C -0.546 176.053 176.600 -0.002 0.000 0.980 704 K CA -0.152 56.137 56.287 0.004 0.000 0.849 704 K CB 1.720 34.221 32.500 0.002 0.000 1.098 704 K HN 0.395 nan 8.250 nan 0.000 0.445 705 S N 1.929 117.618 115.700 -0.019 0.000 2.457 705 S HA 0.460 4.931 4.470 0.002 0.000 0.289 705 S C -0.556 174.026 174.600 -0.031 0.000 1.163 705 S CA -0.812 57.366 58.200 -0.036 0.000 1.078 705 S CB 0.926 64.089 63.200 -0.063 0.000 0.987 705 S HN 0.259 nan 8.310 nan 0.000 0.482 706 V N 3.195 123.092 119.914 -0.028 0.000 2.925 706 V HA 0.682 4.803 4.120 0.002 0.000 0.311 706 V C -0.591 175.490 176.094 -0.023 0.000 1.104 706 V CA -0.774 61.513 62.300 -0.022 0.000 0.954 706 V CB 2.127 33.942 31.823 -0.014 0.000 1.022 706 V HN 0.591 nan 8.190 nan 0.000 0.427 707 V N 2.932 122.836 119.914 -0.017 0.000 2.789 707 V HA 0.788 4.909 4.120 0.002 0.000 0.311 707 V C -0.951 175.140 176.094 -0.004 0.000 1.073 707 V CA -0.184 62.110 62.300 -0.011 0.000 0.921 707 V CB 1.813 33.631 31.823 -0.008 0.000 1.009 707 V HN 1.136 nan 8.190 nan 0.000 0.426 708 C N 5.583 124.879 119.300 -0.008 0.000 2.889 708 C HA 0.960 5.421 4.460 0.002 0.000 0.307 708 C C -0.863 174.108 174.990 -0.032 0.000 1.251 708 C CA 0.011 59.021 59.018 -0.012 0.000 1.593 708 C CB 1.608 29.336 27.740 -0.020 0.000 2.104 708 C HN 1.122 nan 8.230 nan 0.000 0.476 709 E N 2.538 122.717 120.200 -0.035 0.000 2.423 709 E HA 0.797 5.148 4.350 0.002 0.000 0.280 709 E C -1.392 175.162 176.600 -0.076 0.000 1.030 709 E CA -0.758 55.583 56.400 -0.098 0.000 0.812 709 E CB 1.744 31.444 29.700 -0.001 0.000 1.313 709 E HN 1.172 nan 8.360 nan 0.000 0.456 710 A N 0.649 123.378 122.820 -0.152 0.000 2.601 710 A HA 0.598 4.919 4.320 0.002 0.000 0.291 710 A C -1.724 175.823 177.584 -0.063 0.000 1.075 710 A CA -0.655 51.344 52.037 -0.062 0.000 0.671 710 A CB 1.829 20.800 19.000 -0.049 0.000 1.277 710 A HN 0.392 nan 8.150 nan 0.000 0.417 711 V N 2.114 122.043 119.914 0.025 0.000 2.531 711 V HA 0.476 4.597 4.120 0.002 0.000 0.301 711 V C -0.914 175.200 176.094 0.035 0.000 1.034 711 V CA -0.481 61.858 62.300 0.065 0.000 0.865 711 V CB 1.559 33.455 31.823 0.122 0.000 0.995 711 V HN 0.653 nan 8.190 nan 0.000 0.424 712 I N 5.999 126.585 120.570 0.027 0.000 2.330 712 I HA 0.419 4.590 4.170 0.002 0.000 0.289 712 I C -2.484 173.648 176.117 0.026 0.000 1.001 712 I CA -2.856 58.456 61.300 0.019 0.000 1.193 712 I CB 1.385 39.390 38.000 0.008 0.000 1.345 712 I HN 0.337 nan 8.210 nan 0.000 0.461 713 P HA 0.060 nan 4.420 nan 0.000 0.265 713 P C 0.793 178.105 177.300 0.019 0.000 1.193 713 P CA 0.135 63.248 63.100 0.022 0.000 0.765 713 P CB 0.892 32.604 31.700 0.019 0.000 0.823 714 A N 4.649 127.481 122.820 0.019 0.000 1.927 714 A HA -0.295 4.027 4.320 0.002 0.000 0.220 714 A C 2.090 179.681 177.584 0.013 0.000 1.185 714 A CA 1.988 54.035 52.037 0.016 0.000 0.639 714 A CB -1.132 17.877 19.000 0.015 0.000 0.820 714 A HN 0.589 nan 8.150 nan 0.000 0.451 715 K N -0.494 119.913 120.400 0.012 0.000 2.063 715 K HA -0.113 4.208 4.320 0.002 0.000 0.208 715 K C 1.811 178.416 176.600 0.009 0.000 1.048 715 K CA 1.722 58.014 56.287 0.010 0.000 0.928 715 K CB -0.274 32.231 32.500 0.009 0.000 0.713 715 K HN 0.275 nan 8.250 nan 0.000 0.442 716 V N 0.746 120.666 119.914 0.011 0.000 2.427 716 V HA -0.199 3.922 4.120 0.002 0.000 0.248 716 V C 2.290 178.390 176.094 0.009 0.000 1.051 716 V CA 1.346 63.652 62.300 0.010 0.000 1.048 716 V CB -0.055 31.775 31.823 0.011 0.000 0.666 716 V HN 0.156 nan 8.190 nan 0.000 0.456 717 V N -0.099 119.821 119.914 0.010 0.000 2.407 717 V HA -0.252 3.869 4.120 0.002 0.000 0.248 717 V C 2.561 178.659 176.094 0.007 0.000 1.055 717 V CA 2.250 64.555 62.300 0.009 0.000 1.049 717 V CB -0.729 31.101 31.823 0.011 0.000 0.662 717 V HN 0.439 nan 8.190 nan 0.000 0.455 718 R N 0.190 120.695 120.500 0.008 0.000 2.062 718 R HA -0.099 4.242 4.340 0.002 0.000 0.229 718 R C 2.233 178.536 176.300 0.005 0.000 1.128 718 R CA 1.699 57.803 56.100 0.006 0.000 0.960 718 R CB -0.168 30.136 30.300 0.007 0.000 0.855 718 R HN 0.619 nan 8.270 nan 0.000 0.432 719 E N -1.236 118.967 120.200 0.006 0.000 2.140 719 E HA -0.035 4.316 4.350 0.002 0.000 0.191 719 E C 1.743 178.346 176.600 0.005 0.000 0.973 719 E CA 0.969 57.372 56.400 0.005 0.000 0.829 719 E CB 0.393 30.096 29.700 0.005 0.000 0.781 719 E HN 0.099 nan 8.360 nan 0.000 0.466 720 V N 0.970 120.887 119.914 0.006 0.000 2.492 720 V HA -0.072 4.049 4.120 0.002 0.000 0.241 720 V C 1.961 178.058 176.094 0.005 0.000 1.041 720 V CA 0.973 63.277 62.300 0.006 0.000 1.057 720 V CB -0.095 31.733 31.823 0.008 0.000 0.711 720 V HN 0.206 nan 8.190 nan 0.000 0.468 721 L N -0.258 120.968 121.223 0.005 0.000 2.558 721 L HA 0.165 4.506 4.340 0.002 0.000 0.225 721 L C 0.766 177.636 176.870 0.001 0.000 1.128 721 L CA 0.095 54.937 54.840 0.003 0.000 0.868 721 L CB -0.195 41.866 42.059 0.004 0.000 1.006 721 L HN 0.244 nan 8.230 nan 0.000 0.454 722 K N 0.718 121.119 120.400 0.002 0.000 3.071 722 K HA -0.188 4.133 4.320 0.002 0.000 0.265 722 K C 0.175 176.775 176.600 0.000 0.000 1.060 722 K CA 1.024 57.312 56.287 0.001 0.000 0.767 722 K CB -2.207 30.292 32.500 -0.001 0.000 1.241 722 K HN 0.487 nan 8.250 nan 0.000 0.486 723 T N -1.831 112.724 114.554 0.002 0.000 2.630 723 T HA 0.548 4.899 4.350 0.002 0.000 0.300 723 T C -1.151 173.552 174.700 0.005 0.000 1.261 723 T CA 0.277 62.378 62.100 0.002 0.000 1.060 723 T CB 1.621 70.489 68.868 0.000 0.000 1.670 723 T HN 0.254 nan 8.240 nan 0.000 0.473 724 T N -1.081 113.476 114.554 0.006 0.000 2.930 724 T HA 0.499 4.850 4.350 0.002 0.000 0.290 724 T C 1.106 175.813 174.700 0.011 0.000 1.052 724 T CA -0.178 61.927 62.100 0.008 0.000 1.017 724 T CB 1.098 69.971 68.868 0.008 0.000 1.137 724 T HN 0.462 nan 8.240 nan 0.000 0.511 725 T N 0.467 115.030 114.554 0.015 0.000 2.746 725 T HA -0.114 4.237 4.350 0.002 0.000 0.267 725 T C 1.679 176.391 174.700 0.020 0.000 1.039 725 T CA 1.911 64.023 62.100 0.020 0.000 1.142 725 T CB -0.429 68.454 68.868 0.025 0.000 0.866 725 T HN 0.860 nan 8.240 nan 0.000 0.444 726 E N 0.731 120.942 120.200 0.017 0.000 2.085 726 E HA -0.148 4.203 4.350 0.002 0.000 0.194 726 E C 2.326 178.935 176.600 0.014 0.000 0.994 726 E CA 1.120 57.529 56.400 0.016 0.000 0.801 726 E CB -0.214 29.494 29.700 0.013 0.000 0.743 726 E HN 0.482 nan 8.360 nan 0.000 0.453 727 A N 0.867 123.694 122.820 0.011 0.000 1.898 727 A HA -0.157 4.164 4.320 0.002 0.000 0.216 727 A C 2.207 179.796 177.584 0.009 0.000 1.181 727 A CA 1.448 53.489 52.037 0.008 0.000 0.620 727 A CB -0.375 18.628 19.000 0.005 0.000 0.819 727 A HN 0.280 nan 8.150 nan 0.000 0.442 728 M N -0.447 119.159 119.600 0.010 0.000 2.086 728 M HA -0.109 4.372 4.480 0.002 0.000 0.261 728 M C 2.223 178.533 176.300 0.016 0.000 1.067 728 M CA 1.466 56.773 55.300 0.011 0.000 1.116 728 M CB -1.098 31.508 32.600 0.011 0.000 1.348 728 M HN 0.422 nan 8.290 nan 0.000 0.407 729 I N -0.177 120.406 120.570 0.021 0.000 2.163 729 I HA -0.277 3.894 4.170 0.002 0.000 0.243 729 I C 2.372 178.504 176.117 0.025 0.000 1.085 729 I CA 1.286 62.603 61.300 0.028 0.000 1.347 729 I CB -0.405 37.614 38.000 0.032 0.000 1.044 729 I HN 0.248 nan 8.210 nan 0.000 0.408 730 E N 0.467 120.678 120.200 0.019 0.000 2.110 730 E HA -0.147 4.204 4.350 0.002 0.000 0.193 730 E C 2.144 178.753 176.600 0.015 0.000 0.988 730 E CA 0.973 57.383 56.400 0.016 0.000 0.804 730 E CB -0.064 29.643 29.700 0.012 0.000 0.745 730 E HN 0.244 nan 8.360 nan 0.000 0.458 731 V N 0.623 120.545 119.914 0.012 0.000 2.379 731 V HA -0.199 3.922 4.120 0.002 0.000 0.245 731 V C 2.095 178.198 176.094 0.016 0.000 1.044 731 V CA 1.810 64.116 62.300 0.009 0.000 1.036 731 V CB -0.622 31.202 31.823 0.002 0.000 0.664 731 V HN 0.314 nan 8.190 nan 0.000 0.453 732 N N 0.249 118.962 118.700 0.022 0.000 2.104 732 N HA -0.145 4.596 4.740 0.002 0.000 0.190 732 N C 1.657 177.193 175.510 0.043 0.000 1.024 732 N CA 1.692 54.762 53.050 0.033 0.000 0.853 732 N CB -0.195 38.313 38.487 0.036 0.000 1.008 732 N HN 0.461 nan 8.380 nan 0.000 0.424 733 I N 0.232 120.825 120.570 0.039 0.000 2.202 733 I HA -0.209 3.962 4.170 0.002 0.000 0.242 733 I C 1.510 177.652 176.117 0.042 0.000 1.091 733 I CA 0.893 62.219 61.300 0.042 0.000 1.368 733 I CB -0.275 37.746 38.000 0.034 0.000 1.058 733 I HN 0.264 nan 8.210 nan 0.000 0.410 734 N N 0.519 119.237 118.700 0.030 0.000 2.457 734 N HA -0.128 4.613 4.740 0.002 0.000 0.180 734 N C 1.644 177.167 175.510 0.021 0.000 1.050 734 N CA 0.767 53.831 53.050 0.024 0.000 0.906 734 N CB 0.212 38.708 38.487 0.015 0.000 0.968 734 N HN 0.461 nan 8.380 nan 0.000 0.445 735 K N 0.928 121.341 120.400 0.021 0.000 2.214 735 K HA 0.104 4.425 4.320 0.002 0.000 0.210 735 K C 1.160 177.773 176.600 0.022 0.000 1.036 735 K CA 0.254 56.548 56.287 0.011 0.000 0.958 735 K CB 0.172 32.674 32.500 0.002 0.000 0.973 735 K HN -0.144 nan 8.250 nan 0.000 0.466 736 N N 0.986 119.713 118.700 0.045 0.000 2.396 736 N HA -0.044 4.697 4.740 0.002 0.000 0.180 736 N C 1.675 177.294 175.510 0.182 0.000 1.028 736 N CA 0.874 53.974 53.050 0.083 0.000 0.893 736 N CB 0.122 38.663 38.487 0.090 0.000 0.967 736 N HN 0.255 nan 8.380 nan 0.000 0.440 737 L N -0.974 120.344 121.223 0.158 0.000 2.546 737 L HA 0.141 4.482 4.340 0.002 0.000 0.182 737 L C 2.019 178.995 176.870 0.177 0.000 1.167 737 L CA 0.243 55.213 54.840 0.217 0.000 0.845 737 L CB -0.607 41.519 42.059 0.112 0.000 1.134 737 L HN -0.168 nan 8.230 nan 0.000 0.500 738 V N 0.734 120.704 119.914 0.095 0.000 2.307 738 V HA -0.161 3.960 4.120 0.002 0.000 0.245 738 V C 2.615 178.734 176.094 0.043 0.000 1.045 738 V CA 2.096 64.435 62.300 0.065 0.000 1.024 738 V CB -1.394 30.453 31.823 0.040 0.000 0.651 738 V HN 0.589 nan 8.190 nan 0.000 0.449 739 G N -0.347 108.468 108.800 0.024 0.000 2.459 739 G HA2 -0.256 3.705 3.960 0.002 0.000 0.217 739 G HA3 -0.256 3.705 3.960 0.002 0.000 0.217 739 G C 1.848 176.722 174.900 -0.043 0.000 1.183 739 G CA 1.236 46.330 45.100 -0.010 0.000 0.776 739 G HN 0.504 nan 8.290 nan 0.000 0.552 740 S N 0.974 116.631 115.700 -0.072 0.000 2.399 740 S HA -0.010 4.462 4.470 0.002 0.000 0.231 740 S C 2.728 177.223 174.600 -0.176 0.000 1.022 740 S CA 1.185 59.250 58.200 -0.224 0.000 0.983 740 S CB -0.310 62.601 63.200 -0.483 0.000 0.803 740 S HN 0.609 nan 8.310 nan 0.000 0.480 741 A N 1.669 124.496 122.820 0.010 0.000 1.898 741 A HA -0.041 4.280 4.320 0.002 0.000 0.216 741 A C 2.040 179.628 177.584 0.007 0.000 1.181 741 A CA 1.303 53.383 52.037 0.071 0.000 0.620 741 A CB -0.464 18.616 19.000 0.134 0.000 0.819 741 A HN 0.364 nan 8.150 nan 0.000 0.442 742 M N -0.252 119.345 119.600 -0.005 0.000 2.296 742 M HA -0.001 4.480 4.480 0.002 0.000 0.265 742 M C 2.197 178.476 176.300 -0.034 0.000 1.064 742 M CA 1.184 56.476 55.300 -0.014 0.000 1.109 742 M CB -1.515 31.078 32.600 -0.011 0.000 1.396 742 M HN 0.465 nan 8.290 nan 0.000 0.430 743 A N -0.519 122.265 122.820 -0.060 0.000 2.208 743 A HA 0.402 4.723 4.320 0.002 0.000 0.209 743 A C 1.544 179.077 177.584 -0.086 0.000 1.161 743 A CA 0.802 52.793 52.037 -0.077 0.000 0.782 743 A CB -0.820 18.118 19.000 -0.103 0.000 0.816 743 A HN 0.627 nan 8.150 nan 0.000 0.477 744 G N -0.108 108.645 108.800 -0.079 0.000 2.298 744 G HA2 -0.179 3.782 3.960 0.002 0.000 0.287 744 G HA3 -0.179 3.782 3.960 0.002 0.000 0.287 744 G C 0.197 175.022 174.900 -0.125 0.000 1.075 744 G CA 0.568 45.623 45.100 -0.074 0.000 0.960 744 G HN 1.046 nan 8.290 nan 0.000 0.502 745 S N -0.536 115.038 115.700 -0.211 0.000 2.562 745 S HA 0.712 5.183 4.470 0.002 0.000 0.275 745 S C 0.525 174.927 174.600 -0.329 0.000 1.281 745 S CA -0.768 57.232 58.200 -0.334 0.000 1.045 745 S CB 0.365 63.224 63.200 -0.568 0.000 0.962 745 S HN 0.405 nan 8.310 nan 0.000 0.503 746 I N 4.198 124.574 120.570 -0.322 0.000 2.382 746 I HA 0.372 4.543 4.170 0.002 0.000 0.285 746 I C 1.266 177.018 176.117 -0.608 0.000 1.007 746 I CA 0.120 61.214 61.300 -0.344 0.000 1.142 746 I CB 0.283 38.157 38.000 -0.209 0.000 1.289 746 I HN 1.029 nan 8.210 nan 0.000 0.453 747 G N 4.849 113.015 108.800 -1.056 0.000 2.179 747 G HA2 -0.217 3.744 3.960 0.002 0.000 0.260 747 G HA3 -0.217 3.744 3.960 0.002 0.000 0.260 747 G C 0.770 175.247 174.900 -0.706 0.000 0.977 747 G CA 0.080 44.279 45.100 -1.500 0.000 0.641 747 G HN 0.923 nan 8.290 nan 0.000 0.533 748 G N -0.237 108.185 108.800 -0.630 0.000 4.420 748 G HA2 0.495 4.456 3.960 0.002 0.000 0.299 748 G HA3 0.495 4.456 3.960 0.002 0.000 0.299 748 G C -0.014 174.604 174.900 -0.471 0.000 1.343 748 G CA -0.505 44.336 45.100 -0.433 0.000 1.272 748 G HN 0.373 nan 8.290 nan 0.000 0.610 749 Y N 1.562 121.772 120.300 -0.150 0.000 2.880 749 Y HA 0.251 4.803 4.550 0.004 0.000 0.386 749 Y C 0.700 176.602 175.900 0.003 0.000 1.172 749 Y CA -0.906 57.163 58.100 -0.051 0.000 1.770 749 Y CB -0.266 38.192 38.460 -0.003 0.000 1.809 749 Y HN 0.593 nan 8.280 nan 0.000 0.472 750 N N -1.921 116.811 118.700 0.053 0.000 2.934 750 N HA 0.658 5.399 4.740 0.002 0.000 0.253 750 N C 0.092 175.624 175.510 0.038 0.000 1.466 750 N CA -0.531 52.557 53.050 0.063 0.000 0.858 750 N CB 0.853 39.379 38.487 0.064 0.000 1.459 750 N HN -0.051 nan 8.380 nan 0.000 0.532 751 A N -0.436 122.429 122.820 0.075 0.000 1.887 751 A HA 0.091 4.412 4.320 0.002 0.000 0.212 751 A C 0.745 178.419 177.584 0.151 0.000 1.198 751 A CA 1.578 53.660 52.037 0.074 0.000 0.628 751 A CB -0.923 18.109 19.000 0.052 0.000 0.847 751 A HN 0.994 nan 8.150 nan 0.000 0.449 752 H N -4.997 114.056 119.070 -0.029 0.000 3.582 752 H HA 0.626 5.183 4.556 0.001 0.000 0.218 752 H C 0.715 176.020 175.328 -0.038 0.000 1.325 752 H CA 0.096 56.123 56.048 -0.036 0.000 1.176 752 H CB -0.237 29.506 29.762 -0.032 0.000 2.765 752 H HN 0.219 nan 8.280 nan 0.000 0.553 753 A N 1.279 124.042 122.820 -0.094 0.000 1.948 753 A HA -0.130 4.191 4.320 0.002 0.000 0.220 753 A C 2.579 180.054 177.584 -0.182 0.000 1.177 753 A CA 1.996 53.941 52.037 -0.154 0.000 0.636 753 A CB -0.915 18.044 19.000 -0.068 0.000 0.815 753 A HN 0.776 nan 8.150 nan 0.000 0.449 754 A N 0.057 122.798 122.820 -0.133 0.000 1.978 754 A HA -0.233 4.088 4.320 0.002 0.000 0.220 754 A C 1.948 179.443 177.584 -0.148 0.000 1.170 754 A CA 1.898 53.852 52.037 -0.138 0.000 0.636 754 A CB -0.631 18.312 19.000 -0.093 0.000 0.810 754 A HN 0.564 nan 8.150 nan 0.000 0.448 755 N N -0.099 118.509 118.700 -0.152 0.000 2.084 755 N HA -0.124 4.617 4.740 0.002 0.000 0.190 755 N C 1.501 176.917 175.510 -0.157 0.000 1.030 755 N CA 1.660 54.633 53.050 -0.128 0.000 0.849 755 N CB -0.433 38.006 38.487 -0.080 0.000 1.012 755 N HN 0.439 nan 8.380 nan 0.000 0.423 756 I N 0.408 120.835 120.570 -0.237 0.000 2.202 756 I HA -0.159 4.012 4.170 0.002 0.000 0.242 756 I C 2.264 178.299 176.117 -0.136 0.000 1.091 756 I CA 0.560 61.758 61.300 -0.170 0.000 1.368 756 I CB -0.613 37.274 38.000 -0.188 0.000 1.058 756 I HN -0.122 nan 8.210 nan 0.000 0.410 757 V N 0.277 120.073 119.914 -0.197 0.000 2.282 757 V HA -0.347 3.774 4.120 0.002 0.000 0.249 757 V C 2.477 178.367 176.094 -0.340 0.000 1.057 757 V CA 2.575 64.685 62.300 -0.317 0.000 1.032 757 V CB -1.182 30.372 31.823 -0.450 0.000 0.645 757 V HN 0.482 nan 8.190 nan 0.000 0.447 758 T N 0.219 114.633 114.554 -0.235 0.000 2.708 758 T HA -0.146 4.205 4.350 0.002 0.000 0.266 758 T C 2.071 176.766 174.700 -0.008 0.000 1.037 758 T CA 1.617 63.643 62.100 -0.123 0.000 1.146 758 T CB -0.477 68.337 68.868 -0.089 0.000 0.865 758 T HN 0.580 nan 8.240 nan 0.000 0.435 759 A N 1.159 123.968 122.820 -0.017 0.000 1.883 759 A HA -0.042 4.279 4.320 0.002 0.000 0.217 759 A C 2.303 179.917 177.584 0.050 0.000 1.186 759 A CA 1.342 53.388 52.037 0.015 0.000 0.624 759 A CB -0.813 18.185 19.000 -0.002 0.000 0.822 759 A HN 0.529 nan 8.150 nan 0.000 0.444 760 I N -2.101 118.509 120.570 0.066 0.000 2.252 760 I HA -0.230 3.941 4.170 0.002 0.000 0.245 760 I C 2.370 178.599 176.117 0.188 0.000 1.102 760 I CA 1.122 62.487 61.300 0.108 0.000 1.385 760 I CB -0.416 37.651 38.000 0.112 0.000 1.064 760 I HN 0.326 nan 8.210 nan 0.000 0.414 761 Y N 0.946 121.232 120.300 -0.024 0.000 2.128 761 Y HA -0.220 4.330 4.550 -0.001 0.000 0.284 761 Y C 2.448 178.341 175.900 -0.011 0.000 1.154 761 Y CA 1.250 59.339 58.100 -0.018 0.000 1.149 761 Y CB -0.686 37.764 38.460 -0.017 0.000 0.976 761 Y HN 0.090 nan 8.280 nan 0.000 0.505 762 I N -0.806 119.856 120.570 0.154 0.000 2.226 762 I HA -0.305 3.866 4.170 0.002 0.000 0.245 762 I C 2.517 178.663 176.117 0.049 0.000 1.100 762 I CA 1.208 62.556 61.300 0.081 0.000 1.374 762 I CB -0.583 37.455 38.000 0.063 0.000 1.057 762 I HN 0.133 nan 8.210 nan 0.000 0.413 763 A N -0.489 122.360 122.820 0.048 0.000 1.969 763 A HA -0.184 4.137 4.320 0.002 0.000 0.218 763 A C 2.042 179.633 177.584 0.012 0.000 1.169 763 A CA 1.403 53.457 52.037 0.029 0.000 0.635 763 A CB -0.844 18.174 19.000 0.030 0.000 0.810 763 A HN 0.575 nan 8.150 nan 0.000 0.445 764 C N -0.796 118.506 119.300 0.002 0.000 2.614 764 C HA 0.507 4.968 4.460 0.002 0.000 0.299 764 C C 1.766 176.722 174.990 -0.057 0.000 1.293 764 C CA -0.176 58.822 59.018 -0.032 0.000 1.713 764 C CB -1.166 26.543 27.740 -0.052 0.000 1.890 764 C HN 1.032 nan 8.230 nan 0.000 0.602 765 G N 1.251 110.029 108.800 -0.037 0.000 2.160 765 G HA2 -0.196 3.765 3.960 0.002 0.000 0.251 765 G HA3 -0.196 3.765 3.960 0.002 0.000 0.251 765 G C 0.064 174.916 174.900 -0.080 0.000 1.008 765 G CA 0.116 45.190 45.100 -0.042 0.000 0.724 765 G HN 0.525 nan 8.290 nan 0.000 0.514 766 Q N 0.073 119.791 119.800 -0.136 0.000 2.316 766 Q HA 0.352 4.693 4.340 0.002 0.000 0.215 766 Q C 0.004 175.957 176.000 -0.079 0.000 1.020 766 Q CA -0.497 55.161 55.803 -0.241 0.000 0.970 766 Q CB 0.517 28.827 28.738 -0.715 0.000 1.187 766 Q HN 0.335 nan 8.270 nan 0.000 0.546 767 D N -0.014 120.357 120.400 -0.048 0.000 2.365 767 D HA 0.230 4.871 4.640 0.002 0.000 0.237 767 D C 0.368 176.772 176.300 0.174 0.000 1.190 767 D CA -0.083 53.948 54.000 0.052 0.000 0.867 767 D CB 0.882 41.706 40.800 0.041 0.000 1.050 767 D HN 0.512 nan 8.370 nan 0.000 0.491 768 A N 3.934 126.848 122.820 0.158 0.000 2.019 768 A HA -0.075 4.246 4.320 0.002 0.000 0.219 768 A C 2.067 179.714 177.584 0.105 0.000 1.164 768 A CA 1.591 53.732 52.037 0.173 0.000 0.644 768 A CB -0.303 18.760 19.000 0.105 0.000 0.805 768 A HN 0.629 nan 8.150 nan 0.000 0.449 769 A N -0.780 122.089 122.820 0.082 0.000 2.070 769 A HA -0.159 4.163 4.320 0.002 0.000 0.220 769 A C 1.898 179.517 177.584 0.058 0.000 1.159 769 A CA 1.337 53.405 52.037 0.052 0.000 0.656 769 A CB -0.425 18.601 19.000 0.043 0.000 0.800 769 A HN 0.657 nan 8.150 nan 0.000 0.453 770 Q N -0.636 119.229 119.800 0.108 0.000 2.482 770 Q HA -0.077 4.264 4.340 0.002 0.000 0.209 770 Q C 1.403 177.438 176.000 0.058 0.000 0.961 770 Q CA 0.449 56.324 55.803 0.119 0.000 0.945 770 Q CB -0.211 28.639 28.738 0.188 0.000 1.012 770 Q HN 0.741 nan 8.270 nan 0.000 0.515 771 N N -0.072 118.612 118.700 -0.026 0.000 2.364 771 N HA -0.134 4.607 4.740 0.002 0.000 0.183 771 N C 1.335 176.789 175.510 -0.092 0.000 1.022 771 N CA 0.722 53.674 53.050 -0.163 0.000 0.883 771 N CB 0.105 38.497 38.487 -0.159 0.000 0.965 771 N HN 0.006 nan 8.380 nan 0.000 0.438 772 V N -0.343 119.548 119.914 -0.037 0.000 2.233 772 V HA -0.174 3.947 4.120 0.002 0.000 0.247 772 V C 2.248 178.330 176.094 -0.021 0.000 1.050 772 V CA 2.208 64.492 62.300 -0.028 0.000 1.010 772 V CB -1.155 30.662 31.823 -0.009 0.000 0.637 772 V HN 0.555 nan 8.190 nan 0.000 0.444 773 G N -1.732 107.072 108.800 0.006 0.000 2.545 773 G HA2 -0.100 3.861 3.960 0.002 0.000 0.212 773 G HA3 -0.100 3.861 3.960 0.002 0.000 0.212 773 G C 1.732 176.653 174.900 0.035 0.000 1.144 773 G CA 0.737 45.854 45.100 0.028 0.000 0.813 773 G HN 0.474 nan 8.290 nan 0.000 0.531 774 S N 1.143 116.853 115.700 0.017 0.000 2.419 774 S HA -0.091 4.380 4.470 0.002 0.000 0.235 774 S C 2.465 177.039 174.600 -0.044 0.000 1.019 774 S CA 1.211 59.414 58.200 0.006 0.000 0.982 774 S CB -0.118 63.078 63.200 -0.006 0.000 0.789 774 S HN 0.300 nan 8.310 nan 0.000 0.490 775 S N 1.614 117.269 115.700 -0.075 0.000 2.522 775 S HA 0.095 4.566 4.470 0.002 0.000 0.227 775 S C 0.489 175.087 174.600 -0.003 0.000 0.986 775 S CA -0.077 58.078 58.200 -0.075 0.000 0.929 775 S CB -0.251 62.890 63.200 -0.098 0.000 0.769 775 S HN 0.456 nan 8.310 nan 0.000 0.529 776 N N 1.604 120.338 118.700 0.058 0.000 2.357 776 N HA 0.086 4.827 4.740 0.002 0.000 0.257 776 N C -0.478 175.189 175.510 0.262 0.000 1.250 776 N CA 0.410 53.556 53.050 0.160 0.000 0.862 776 N CB 0.427 39.114 38.487 0.334 0.000 1.066 776 N HN 0.269 nan 8.380 nan 0.000 0.468 777 C N 3.561 123.037 119.300 0.293 0.000 3.199 777 C HA 0.544 5.005 4.460 0.002 0.000 0.392 777 C C -0.992 174.210 174.990 0.352 0.000 1.050 777 C CA -0.995 58.203 59.018 0.300 0.000 1.222 777 C CB 0.368 28.185 27.740 0.129 0.000 1.595 777 C HN 0.766 nan 8.230 nan 0.000 0.560 778 I N 5.089 125.888 120.570 0.381 0.000 2.382 778 I HA 0.501 4.672 4.170 0.002 0.000 0.286 778 I C -0.072 176.149 176.117 0.174 0.000 1.002 778 I CA 0.388 61.889 61.300 0.334 0.000 1.135 778 I CB 1.619 39.844 38.000 0.376 0.000 1.288 778 I HN 0.775 nan 8.210 nan 0.000 0.448 779 T N 8.272 122.912 114.554 0.143 0.000 2.744 779 T HA 0.531 4.882 4.350 0.002 0.000 0.291 779 T C -0.306 174.436 174.700 0.071 0.000 0.957 779 T CA -0.294 61.855 62.100 0.082 0.000 1.002 779 T CB 0.673 69.583 68.868 0.070 0.000 0.919 779 T HN 0.359 nan 8.240 nan 0.000 0.468 780 L N 3.932 125.181 121.223 0.044 0.000 2.362 780 L HA 0.668 5.009 4.340 0.002 0.000 0.271 780 L C -0.383 176.506 176.870 0.033 0.000 1.002 780 L CA -0.803 54.070 54.840 0.055 0.000 0.818 780 L CB 1.986 44.096 42.059 0.085 0.000 1.298 780 L HN 0.443 nan 8.230 nan 0.000 0.420 781 M N 2.537 122.174 119.600 0.062 0.000 2.457 781 M HA 0.477 4.958 4.480 0.002 0.000 0.300 781 M C -1.130 175.240 176.300 0.115 0.000 1.141 781 M CA -0.402 54.936 55.300 0.063 0.000 0.901 781 M CB 3.130 35.750 32.600 0.034 0.000 1.687 781 M HN 0.519 nan 8.290 nan 0.000 0.449 782 E N 0.851 121.151 120.200 0.167 0.000 2.390 782 E HA 0.695 5.047 4.350 0.002 0.000 0.277 782 E C -1.423 175.253 176.600 0.126 0.000 0.939 782 E CA -0.715 55.776 56.400 0.151 0.000 0.769 782 E CB 2.629 32.444 29.700 0.192 0.000 1.251 782 E HN 0.782 nan 8.360 nan 0.000 0.450 783 A N 1.503 124.368 122.820 0.076 0.000 2.388 783 A HA 0.530 4.851 4.320 0.002 0.000 0.257 783 A C -0.229 177.388 177.584 0.055 0.000 1.095 783 A CA 0.124 52.195 52.037 0.057 0.000 0.791 783 A CB 1.060 20.081 19.000 0.034 0.000 1.029 783 A HN 0.329 nan 8.150 nan 0.000 0.489 784 S N 0.066 115.799 115.700 0.055 0.000 2.638 784 S HA 0.826 5.297 4.470 0.002 0.000 0.274 784 S C -0.145 174.473 174.600 0.031 0.000 1.157 784 S CA 0.671 58.896 58.200 0.042 0.000 0.826 784 S CB 1.287 64.536 63.200 0.082 0.000 1.139 784 S HN 2.769 nan 8.310 nan 0.000 0.474 785 G N 2.446 111.258 108.800 0.019 0.000 2.712 785 G HA2 -0.086 3.876 3.960 0.002 0.000 0.683 785 G HA3 -0.086 3.876 3.960 0.002 0.000 0.683 785 G C -2.345 172.560 174.900 0.009 0.000 1.320 785 G CA -0.252 44.858 45.100 0.016 0.000 0.847 785 G HN 0.597 nan 8.290 nan 0.000 0.553 786 P HA -0.079 nan 4.420 nan 0.000 0.216 786 P C 1.870 179.173 177.300 0.005 0.000 1.154 786 P CA 3.056 66.159 63.100 0.005 0.000 0.865 786 P CB -0.027 31.676 31.700 0.006 0.000 0.789 787 T N -7.161 107.398 114.554 0.008 0.000 3.085 787 T HA 0.263 4.614 4.350 0.002 0.000 0.264 787 T C 0.552 175.258 174.700 0.009 0.000 1.019 787 T CA -0.219 61.885 62.100 0.007 0.000 0.910 787 T CB -0.754 68.119 68.868 0.008 0.000 1.059 787 T HN -0.125 nan 8.240 nan 0.000 0.542 788 N N 1.293 120.000 118.700 0.012 0.000 2.776 788 N HA -0.141 4.600 4.740 0.002 0.000 0.250 788 N C 0.308 175.829 175.510 0.020 0.000 1.112 788 N CA 1.115 54.174 53.050 0.015 0.000 0.733 788 N CB -1.379 37.115 38.487 0.012 0.000 1.097 788 N HN 0.752 nan 8.380 nan 0.000 0.558 789 E N -0.864 119.348 120.200 0.020 0.000 2.498 789 E HA 0.069 4.420 4.350 0.002 0.000 0.203 789 E C -0.517 176.098 176.600 0.026 0.000 1.013 789 E CA -0.132 56.280 56.400 0.020 0.000 0.927 789 E CB 0.398 30.107 29.700 0.016 0.000 1.012 789 E HN 0.343 nan 8.360 nan 0.000 0.482 790 D N 0.878 121.297 120.400 0.033 0.000 2.294 790 D HA 0.183 4.824 4.640 0.002 0.000 0.250 790 D C -0.555 175.780 176.300 0.057 0.000 1.058 790 D CA -0.455 53.570 54.000 0.041 0.000 0.950 790 D CB 1.943 42.769 40.800 0.045 0.000 1.158 790 D HN -0.049 nan 8.370 nan 0.000 0.453 791 L N 2.624 123.881 121.223 0.057 0.000 2.276 791 L HA 0.240 4.581 4.340 0.002 0.000 0.286 791 L C -1.290 175.631 176.870 0.084 0.000 1.024 791 L CA -0.706 54.171 54.840 0.062 0.000 0.826 791 L CB 0.544 42.620 42.059 0.029 0.000 1.211 791 L HN 0.233 nan 8.230 nan 0.000 0.422 792 Y N 6.160 126.467 120.300 0.011 0.000 2.313 792 Y HA 0.609 5.161 4.550 0.002 0.000 0.332 792 Y C -0.804 175.105 175.900 0.015 0.000 1.071 792 Y CA -0.505 57.602 58.100 0.012 0.000 1.169 792 Y CB 0.975 39.440 38.460 0.009 0.000 1.192 792 Y HN 0.647 nan 8.280 nan 0.000 0.487 793 I N 6.104 126.227 120.570 -0.744 0.000 2.619 793 I HA 0.555 4.726 4.170 0.002 0.000 0.292 793 I C -1.467 174.263 176.117 -0.645 0.000 1.100 793 I CA -0.340 60.648 61.300 -0.520 0.000 1.043 793 I CB 1.626 39.492 38.000 -0.223 0.000 1.239 793 I HN 0.773 nan 8.210 nan 0.000 0.420 794 S N 5.795 121.268 115.700 -0.378 0.000 2.549 794 S HA 0.710 5.181 4.470 0.002 0.000 0.280 794 S C -1.288 173.271 174.600 -0.068 0.000 1.109 794 S CA -0.651 57.425 58.200 -0.206 0.000 0.905 794 S CB 1.640 64.785 63.200 -0.090 0.000 1.081 794 S HN 0.674 nan 8.310 nan 0.000 0.477 795 C N 2.198 121.477 119.300 -0.036 0.000 2.396 795 C HA 0.819 5.280 4.460 0.002 0.000 0.321 795 C C -0.192 174.805 174.990 0.012 0.000 1.233 795 C CA -0.364 58.657 59.018 0.005 0.000 1.440 795 C CB 1.168 28.908 27.740 -0.000 0.000 2.110 795 C HN 0.972 nan 8.230 nan 0.000 0.473 796 T N 4.861 119.436 114.554 0.035 0.000 2.786 796 T HA 0.534 4.885 4.350 0.002 0.000 0.283 796 T C -0.426 174.294 174.700 0.033 0.000 0.992 796 T CA -0.234 61.870 62.100 0.006 0.000 0.954 796 T CB 0.777 69.626 68.868 -0.032 0.000 0.934 796 T HN 0.560 nan 8.240 nan 0.000 0.440 797 M N 4.663 124.271 119.600 0.013 0.000 2.018 797 M HA 0.288 4.769 4.480 0.002 0.000 0.311 797 M C -2.131 174.169 176.300 -0.000 0.000 0.928 797 M CA -2.157 53.171 55.300 0.046 0.000 0.911 797 M CB 2.328 34.954 32.600 0.043 0.000 1.447 797 M HN 0.221 nan 8.290 nan 0.000 0.407 798 P HA -0.033 nan 4.420 nan 0.000 0.229 798 P C 0.127 177.418 177.300 -0.015 0.000 1.160 798 P CA 0.770 63.819 63.100 -0.085 0.000 0.777 798 P CB 0.289 31.852 31.700 -0.228 0.000 0.814 799 S N -1.405 114.322 115.700 0.045 0.000 2.472 799 S HA 0.346 4.817 4.470 0.002 0.000 0.191 799 S C -0.214 174.427 174.600 0.068 0.000 1.244 799 S CA -0.619 57.613 58.200 0.053 0.000 1.227 799 S CB -1.112 62.133 63.200 0.074 0.000 1.381 799 S HN -0.091 nan 8.310 nan 0.000 0.394 800 I N 2.281 122.889 120.570 0.065 0.000 2.347 800 I HA 0.189 4.360 4.170 0.002 0.000 0.294 800 I C 0.075 176.258 176.117 0.109 0.000 1.090 800 I CA -0.027 61.335 61.300 0.104 0.000 1.314 800 I CB 0.487 38.539 38.000 0.087 0.000 1.423 800 I HN 0.420 nan 8.210 nan 0.000 0.503 801 E N 7.334 127.628 120.200 0.157 0.000 2.044 801 E HA 0.582 4.933 4.350 0.002 0.000 0.282 801 E C -0.661 175.973 176.600 0.057 0.000 1.031 801 E CA -0.085 56.377 56.400 0.104 0.000 0.824 801 E CB 1.597 31.363 29.700 0.110 0.000 1.076 801 E HN 0.477 nan 8.360 nan 0.000 0.395 802 I N 1.499 122.052 120.570 -0.029 0.000 3.102 802 I HA 0.725 4.896 4.170 0.002 0.000 0.310 802 I C -0.793 175.251 176.117 -0.121 0.000 1.246 802 I CA -0.590 60.623 61.300 -0.145 0.000 0.979 802 I CB 2.272 40.197 38.000 -0.126 0.000 1.267 802 I HN 0.571 nan 8.210 nan 0.000 0.451 803 G N 0.285 108.990 108.800 -0.158 0.000 2.673 803 G HA2 0.436 4.397 3.960 0.002 0.000 0.292 803 G HA3 0.436 4.397 3.960 0.002 0.000 0.292 803 G C -0.464 174.361 174.900 -0.125 0.000 1.450 803 G CA 0.250 45.276 45.100 -0.123 0.000 0.837 803 G HN 0.607 nan 8.290 nan 0.000 0.505 804 T N -2.622 111.870 114.554 -0.104 0.000 3.040 804 T HA 0.477 4.828 4.350 0.002 0.000 0.266 804 T C 0.085 174.738 174.700 -0.077 0.000 1.005 804 T CA -0.006 62.041 62.100 -0.088 0.000 0.906 804 T CB 0.408 69.232 68.868 -0.074 0.000 1.082 804 T HN 0.595 nan 8.240 nan 0.000 0.531 805 V N 0.936 120.799 119.914 -0.084 0.000 2.789 805 V HA 0.809 4.930 4.120 0.002 0.000 0.311 805 V C 0.675 176.731 176.094 -0.063 0.000 1.073 805 V CA 0.073 62.330 62.300 -0.072 0.000 0.921 805 V CB 0.972 32.742 31.823 -0.088 0.000 1.009 805 V HN 0.889 nan 8.190 nan 0.000 0.426 806 G N 2.739 111.512 108.800 -0.044 0.000 2.781 806 G HA2 0.416 4.377 3.960 0.002 0.000 0.683 806 G HA3 0.416 4.377 3.960 0.002 0.000 0.683 806 G C 0.557 175.437 174.900 -0.034 0.000 1.390 806 G CA -0.138 44.941 45.100 -0.034 0.000 0.850 806 G HN 2.373 nan 8.290 nan 0.000 0.557 807 G N -0.427 108.360 108.800 -0.022 0.000 2.611 807 G HA2 0.151 4.112 3.960 0.002 0.000 0.301 807 G HA3 0.151 4.112 3.960 0.002 0.000 0.301 807 G C 1.935 176.826 174.900 -0.015 0.000 1.233 807 G CA 2.034 47.123 45.100 -0.017 0.000 0.993 807 G HN 2.525 nan 8.290 nan 0.000 0.553 808 G N -0.543 108.246 108.800 -0.018 0.000 2.598 808 G HA2 0.218 4.180 3.960 0.002 0.000 0.215 808 G HA3 0.218 4.180 3.960 0.002 0.000 0.215 808 G C 1.809 176.696 174.900 -0.022 0.000 1.131 808 G CA 2.158 47.252 45.100 -0.011 0.000 0.785 808 G HN 1.896 nan 8.290 nan 0.000 0.539 809 T N -1.810 112.722 114.554 -0.037 0.000 3.113 809 T HA 0.005 4.356 4.350 0.002 0.000 0.263 809 T C 1.807 176.488 174.700 -0.033 0.000 1.143 809 T CA 0.677 62.752 62.100 -0.042 0.000 1.090 809 T CB -0.179 68.654 68.868 -0.058 0.000 0.922 809 T HN 0.087 nan 8.240 nan 0.000 0.521 810 N N 0.888 119.572 118.700 -0.026 0.000 2.463 810 N HA 0.212 4.953 4.740 0.002 0.000 0.181 810 N C 0.258 175.751 175.510 -0.029 0.000 1.078 810 N CA 0.187 53.223 53.050 -0.023 0.000 0.902 810 N CB -0.154 38.323 38.487 -0.016 0.000 0.970 810 N HN 0.525 nan 8.380 nan 0.000 0.451 811 L N 0.791 121.998 121.223 -0.027 0.000 2.350 811 L HA 0.232 4.574 4.340 0.002 0.000 0.275 811 L C 1.761 178.601 176.870 -0.049 0.000 1.099 811 L CA -0.484 54.332 54.840 -0.040 0.000 0.808 811 L CB 1.224 43.280 42.059 -0.006 0.000 1.149 811 L HN -0.099 nan 8.230 nan 0.000 0.442 812 L N 2.207 123.382 121.223 -0.080 0.000 1.989 812 L HA -0.132 4.209 4.340 0.002 0.000 0.211 812 L C -0.385 176.454 176.870 -0.051 0.000 1.071 812 L CA 1.543 56.340 54.840 -0.071 0.000 0.749 812 L CB -1.539 40.460 42.059 -0.099 0.000 0.890 812 L HN 0.587 nan 8.230 nan 0.000 0.431 813 P HA -0.189 nan 4.420 nan 0.000 0.215 813 P C 1.418 178.710 177.300 -0.013 0.000 1.153 813 P CA 1.155 64.241 63.100 -0.024 0.000 0.853 813 P CB -0.093 31.603 31.700 -0.007 0.000 0.788 814 Q N -0.294 119.500 119.800 -0.011 0.000 2.224 814 Q HA -0.144 4.197 4.340 0.002 0.000 0.203 814 Q C 1.986 177.975 176.000 -0.018 0.000 0.970 814 Q CA 1.286 57.082 55.803 -0.011 0.000 0.865 814 Q CB -1.108 27.623 28.738 -0.012 0.000 0.922 814 Q HN 0.470 nan 8.270 nan 0.000 0.445 815 Q N 0.569 120.355 119.800 -0.023 0.000 2.167 815 Q HA -0.008 4.333 4.340 0.002 0.000 0.202 815 Q C 2.081 178.072 176.000 -0.015 0.000 0.970 815 Q CA 1.214 57.004 55.803 -0.022 0.000 0.855 815 Q CB -0.134 28.588 28.738 -0.026 0.000 0.911 815 Q HN 0.494 nan 8.270 nan 0.000 0.438 816 A N 0.227 123.038 122.820 -0.014 0.000 1.902 816 A HA -0.184 4.137 4.320 0.002 0.000 0.217 816 A C 2.286 179.870 177.584 0.001 0.000 1.181 816 A CA 1.212 53.245 52.037 -0.007 0.000 0.623 816 A CB -0.838 18.157 19.000 -0.009 0.000 0.818 816 A HN 0.466 nan 8.150 nan 0.000 0.443 817 C N -0.869 118.431 119.300 0.001 0.000 2.440 817 C HA 0.016 4.477 4.460 0.002 0.000 0.278 817 C C 2.630 177.625 174.990 0.008 0.000 1.295 817 C CA 0.868 59.891 59.018 0.007 0.000 1.738 817 C CB -1.462 26.282 27.740 0.006 0.000 1.987 817 C HN 0.620 nan 8.230 nan 0.000 0.492 818 L N 0.174 121.395 121.223 -0.003 0.000 2.093 818 L HA -0.207 4.134 4.340 0.002 0.000 0.208 818 L C 2.767 179.643 176.870 0.011 0.000 1.085 818 L CA 1.485 56.321 54.840 -0.006 0.000 0.755 818 L CB -0.672 41.374 42.059 -0.022 0.000 0.904 818 L HN 0.441 nan 8.230 nan 0.000 0.435 819 Q N -0.693 119.113 119.800 0.010 0.000 2.119 819 Q HA -0.248 4.093 4.340 0.002 0.000 0.201 819 Q C 2.281 178.300 176.000 0.032 0.000 0.972 819 Q CA 1.548 57.361 55.803 0.017 0.000 0.847 819 Q CB -0.161 28.581 28.738 0.007 0.000 0.903 819 Q HN 0.478 nan 8.270 nan 0.000 0.433 820 M N 0.285 119.905 119.600 0.032 0.000 2.195 820 M HA -0.190 4.291 4.480 0.002 0.000 0.260 820 M C 1.359 177.709 176.300 0.084 0.000 1.066 820 M CA 1.437 56.765 55.300 0.045 0.000 1.089 820 M CB 0.171 32.794 32.600 0.039 0.000 1.377 820 M HN 0.205 nan 8.290 nan 0.000 0.411 821 L N -1.085 120.195 121.223 0.096 0.000 2.567 821 L HA 0.223 4.564 4.340 0.002 0.000 0.225 821 L C 1.260 178.250 176.870 0.201 0.000 1.119 821 L CA 0.394 55.342 54.840 0.180 0.000 0.871 821 L CB -0.125 41.986 42.059 0.088 0.000 1.036 821 L HN 0.614 nan 8.230 nan 0.000 0.459 822 G N 0.903 109.768 108.800 0.109 0.000 2.160 822 G HA2 -0.255 3.706 3.960 0.002 0.000 0.244 822 G HA3 -0.255 3.706 3.960 0.002 0.000 0.244 822 G C 0.556 175.500 174.900 0.073 0.000 1.022 822 G CA 0.381 45.533 45.100 0.088 0.000 0.741 822 G HN 0.353 nan 8.290 nan 0.000 0.508 823 V N -3.266 116.676 119.914 0.047 0.000 3.166 823 V HA 0.492 4.613 4.120 0.002 0.000 0.332 823 V C 0.671 176.760 176.094 -0.007 0.000 1.434 823 V CA 0.298 62.608 62.300 0.017 0.000 1.121 823 V CB 0.852 32.673 31.823 -0.004 0.000 1.062 823 V HN 0.409 nan 8.190 nan 0.000 0.489 824 Q N 1.999 121.797 119.800 -0.003 0.000 2.337 824 Q HA 0.442 4.783 4.340 0.002 0.000 0.270 824 Q C 0.879 176.868 176.000 -0.019 0.000 1.002 824 Q CA 1.804 57.598 55.803 -0.015 0.000 0.888 824 Q CB 0.998 29.730 28.738 -0.010 0.000 1.222 824 Q HN 1.122 nan 8.270 nan 0.000 0.400 825 G N 2.662 111.444 108.800 -0.030 0.000 2.692 825 G HA2 -0.235 3.726 3.960 0.002 0.000 0.248 825 G HA3 -0.235 3.726 3.960 0.002 0.000 0.248 825 G C -0.477 174.400 174.900 -0.038 0.000 1.340 825 G CA -0.202 44.879 45.100 -0.032 0.000 0.896 825 G HN 1.052 nan 8.290 nan 0.000 0.570 826 A N -1.241 121.559 122.820 -0.033 0.000 2.425 826 A HA 0.474 4.795 4.320 0.002 0.000 0.249 826 A C 0.911 178.488 177.584 -0.011 0.000 1.084 826 A CA 0.825 52.840 52.037 -0.036 0.000 0.781 826 A CB 0.543 19.535 19.000 -0.014 0.000 1.019 826 A HN 2.285 nan 8.150 nan 0.000 0.490 827 C N 4.183 123.476 119.300 -0.011 0.000 2.168 827 C HA 0.352 4.813 4.460 0.002 0.000 0.333 827 C C 1.486 176.495 174.990 0.031 0.000 1.106 827 C CA -0.763 58.260 59.018 0.009 0.000 1.574 827 C CB -1.731 26.014 27.740 0.007 0.000 2.055 827 C HN 0.991 nan 8.230 nan 0.000 0.473 828 K N 1.898 122.320 120.400 0.037 0.000 2.074 828 K HA -0.140 4.181 4.320 0.002 0.000 0.209 828 K C 1.208 177.842 176.600 0.056 0.000 1.048 828 K CA 1.954 58.273 56.287 0.052 0.000 0.926 828 K CB 0.080 32.605 32.500 0.041 0.000 0.713 828 K HN 0.719 nan 8.250 nan 0.000 0.444 829 D N 0.063 120.489 120.400 0.043 0.000 2.277 829 D HA -0.065 4.576 4.640 0.002 0.000 0.208 829 D C 0.284 176.612 176.300 0.046 0.000 0.962 829 D CA 0.797 54.821 54.000 0.040 0.000 0.865 829 D CB 0.024 40.842 40.800 0.030 0.000 0.939 829 D HN 0.067 nan 8.370 nan 0.000 0.510 830 N N 0.362 119.091 118.700 0.049 0.000 2.710 830 N HA 0.171 4.912 4.740 0.002 0.000 0.244 830 N C -2.969 172.573 175.510 0.053 0.000 1.321 830 N CA -1.568 51.513 53.050 0.051 0.000 0.758 830 N CB 1.165 39.674 38.487 0.038 0.000 1.284 830 N HN -0.291 nan 8.380 nan 0.000 0.530 831 P HA 0.161 nan 4.420 nan 0.000 0.258 831 P C 0.847 178.156 177.300 0.014 0.000 1.172 831 P CA 1.079 64.223 63.100 0.075 0.000 0.762 831 P CB 0.483 32.350 31.700 0.278 0.000 0.764 832 G N 3.159 111.922 108.800 -0.060 0.000 2.254 832 G HA2 -0.287 3.674 3.960 0.002 0.000 0.225 832 G HA3 -0.287 3.674 3.960 0.002 0.000 0.225 832 G C 1.226 176.106 174.900 -0.033 0.000 1.003 832 G CA 0.400 45.464 45.100 -0.060 0.000 0.622 832 G HN 0.506 nan 8.290 nan 0.000 0.507 833 E N 1.266 121.459 120.200 -0.012 0.000 2.118 833 E HA -0.065 4.286 4.350 0.002 0.000 0.195 833 E C 2.230 178.825 176.600 -0.008 0.000 0.992 833 E CA 1.978 58.377 56.400 -0.001 0.000 0.804 833 E CB -0.295 29.414 29.700 0.015 0.000 0.741 833 E HN 0.519 nan 8.360 nan 0.000 0.458 834 N N -0.069 118.620 118.700 -0.019 0.000 2.142 834 N HA -0.085 4.656 4.740 0.002 0.000 0.186 834 N C 1.522 177.007 175.510 -0.042 0.000 1.023 834 N CA 1.560 54.596 53.050 -0.023 0.000 0.852 834 N CB -0.619 37.852 38.487 -0.028 0.000 0.998 834 N HN 0.285 nan 8.380 nan 0.000 0.424 835 A N 1.256 124.042 122.820 -0.056 0.000 1.933 835 A HA -0.093 4.228 4.320 0.002 0.000 0.218 835 A C 2.223 179.775 177.584 -0.053 0.000 1.175 835 A CA 1.127 53.125 52.037 -0.066 0.000 0.628 835 A CB -0.349 18.606 19.000 -0.075 0.000 0.814 835 A HN 0.233 nan 8.150 nan 0.000 0.444 836 R N -1.175 119.302 120.500 -0.038 0.000 2.075 836 R HA -0.155 4.186 4.340 0.002 0.000 0.232 836 R C 2.480 178.757 176.300 -0.039 0.000 1.126 836 R CA 1.561 57.644 56.100 -0.029 0.000 0.963 836 R CB -0.278 30.013 30.300 -0.014 0.000 0.858 836 R HN 0.607 nan 8.270 nan 0.000 0.435 837 Q N 1.083 120.860 119.800 -0.038 0.000 2.084 837 Q HA -0.151 4.190 4.340 0.002 0.000 0.202 837 Q C 1.894 177.816 176.000 -0.130 0.000 0.978 837 Q CA 1.353 57.121 55.803 -0.058 0.000 0.844 837 Q CB -0.276 28.456 28.738 -0.009 0.000 0.898 837 Q HN 0.216 nan 8.270 nan 0.000 0.426 838 L N 0.090 121.249 121.223 -0.106 0.000 2.046 838 L HA -0.009 4.332 4.340 0.002 0.000 0.208 838 L C 2.075 178.885 176.870 -0.100 0.000 1.077 838 L CA 2.237 57.003 54.840 -0.123 0.000 0.747 838 L CB -1.207 40.793 42.059 -0.098 0.000 0.896 838 L HN 0.256 nan 8.230 nan 0.000 0.432 839 A N -0.450 122.331 122.820 -0.066 0.000 1.933 839 A HA -0.205 4.116 4.320 0.002 0.000 0.218 839 A C 2.387 179.940 177.584 -0.051 0.000 1.175 839 A CA 1.656 53.674 52.037 -0.032 0.000 0.628 839 A CB -0.512 18.478 19.000 -0.016 0.000 0.814 839 A HN 0.505 nan 8.150 nan 0.000 0.444 840 R N -0.630 119.823 120.500 -0.078 0.000 2.081 840 R HA -0.042 4.299 4.340 0.002 0.000 0.235 840 R C 1.999 178.217 176.300 -0.137 0.000 1.131 840 R CA 1.528 57.577 56.100 -0.086 0.000 0.960 840 R CB -0.543 29.712 30.300 -0.075 0.000 0.856 840 R HN 0.570 nan 8.270 nan 0.000 0.436 841 I N 0.451 120.880 120.570 -0.236 0.000 2.226 841 I HA -0.250 3.922 4.170 0.002 0.000 0.245 841 I C 2.329 178.355 176.117 -0.152 0.000 1.100 841 I CA 1.067 62.180 61.300 -0.312 0.000 1.374 841 I CB -0.199 37.515 38.000 -0.477 0.000 1.057 841 I HN -0.047 nan 8.210 nan 0.000 0.413 842 V N -0.079 119.781 119.914 -0.089 0.000 2.295 842 V HA -0.349 3.772 4.120 0.002 0.000 0.246 842 V C 2.561 178.633 176.094 -0.037 0.000 1.049 842 V CA 1.959 64.242 62.300 -0.029 0.000 1.024 842 V CB -0.495 31.356 31.823 0.047 0.000 0.648 842 V HN 0.638 nan 8.190 nan 0.000 0.447 843 C N 0.782 120.061 119.300 -0.036 0.000 2.425 843 C HA -0.057 4.404 4.460 0.002 0.000 0.277 843 C C 2.916 177.885 174.990 -0.034 0.000 1.280 843 C CA 0.941 59.941 59.018 -0.029 0.000 1.744 843 C CB -1.520 26.207 27.740 -0.021 0.000 1.989 843 C HN 0.652 nan 8.230 nan 0.000 0.491 844 G N -0.578 108.195 108.800 -0.044 0.000 2.402 844 G HA2 -0.128 3.833 3.960 0.002 0.000 0.216 844 G HA3 -0.128 3.833 3.960 0.002 0.000 0.216 844 G C 1.766 176.650 174.900 -0.026 0.000 1.162 844 G CA 1.515 46.596 45.100 -0.031 0.000 0.777 844 G HN 0.535 nan 8.290 nan 0.000 0.539 845 T N 0.962 115.494 114.554 -0.037 0.000 2.821 845 T HA -0.085 4.266 4.350 0.002 0.000 0.267 845 T C 2.513 177.187 174.700 -0.043 0.000 1.046 845 T CA 1.049 63.131 62.100 -0.030 0.000 1.139 845 T CB -0.213 68.634 68.868 -0.035 0.000 0.871 845 T HN 0.047 nan 8.240 nan 0.000 0.454 846 V N 1.673 121.554 119.914 -0.056 0.000 2.332 846 V HA -0.208 3.913 4.120 0.002 0.000 0.248 846 V C 2.456 178.525 176.094 -0.041 0.000 1.055 846 V CA 1.839 64.094 62.300 -0.075 0.000 1.038 846 V CB -0.577 31.208 31.823 -0.064 0.000 0.651 846 V HN 0.482 nan 8.190 nan 0.000 0.450 847 M N -0.249 119.335 119.600 -0.026 0.000 2.117 847 M HA -0.176 4.305 4.480 0.002 0.000 0.262 847 M C 2.141 178.439 176.300 -0.004 0.000 1.065 847 M CA 2.193 57.483 55.300 -0.018 0.000 1.114 847 M CB -0.271 32.310 32.600 -0.031 0.000 1.361 847 M HN 0.360 nan 8.290 nan 0.000 0.408 848 A N -0.056 122.763 122.820 -0.002 0.000 1.933 848 A HA -0.049 4.272 4.320 0.002 0.000 0.218 848 A C 2.245 179.851 177.584 0.038 0.000 1.175 848 A CA 1.781 53.826 52.037 0.014 0.000 0.628 848 A CB -1.580 17.429 19.000 0.015 0.000 0.814 848 A HN 0.629 nan 8.150 nan 0.000 0.444 849 G N -0.498 108.322 108.800 0.034 0.000 2.418 849 G HA2 -0.181 3.780 3.960 0.002 0.000 0.217 849 G HA3 -0.181 3.780 3.960 0.002 0.000 0.217 849 G C 1.398 176.457 174.900 0.265 0.000 1.158 849 G CA 0.937 46.106 45.100 0.116 0.000 0.771 849 G HN 0.489 nan 8.290 nan 0.000 0.545 850 E N 0.334 120.621 120.200 0.145 0.000 2.077 850 E HA -0.026 4.325 4.350 0.002 0.000 0.193 850 E C 2.603 179.247 176.600 0.073 0.000 0.989 850 E CA 0.248 56.730 56.400 0.137 0.000 0.800 850 E CB -0.382 29.362 29.700 0.073 0.000 0.746 850 E HN 0.390 nan 8.360 nan 0.000 0.452 851 L N 0.621 121.871 121.223 0.045 0.000 1.989 851 L HA -0.220 4.121 4.340 0.002 0.000 0.211 851 L C 2.704 179.587 176.870 0.021 0.000 1.071 851 L CA 1.368 56.221 54.840 0.020 0.000 0.749 851 L CB -0.347 41.718 42.059 0.010 0.000 0.890 851 L HN 0.132 nan 8.230 nan 0.000 0.431 852 S N -0.388 115.333 115.700 0.036 0.000 2.348 852 S HA -0.201 4.270 4.470 0.002 0.000 0.221 852 S C 1.830 176.427 174.600 -0.006 0.000 1.033 852 S CA 1.517 59.730 58.200 0.023 0.000 1.010 852 S CB -0.263 62.961 63.200 0.040 0.000 0.891 852 S HN 0.308 nan 8.310 nan 0.000 0.442 853 L N 1.673 122.881 121.223 -0.025 0.000 2.046 853 L HA 0.037 4.378 4.340 0.002 0.000 0.208 853 L C 2.189 179.007 176.870 -0.087 0.000 1.077 853 L CA 1.849 56.609 54.840 -0.133 0.000 0.747 853 L CB -0.697 41.117 42.059 -0.409 0.000 0.896 853 L HN 0.301 nan 8.230 nan 0.000 0.432 854 M N -0.625 118.949 119.600 -0.042 0.000 2.159 854 M HA -0.115 4.366 4.480 0.002 0.000 0.263 854 M C 2.413 178.701 176.300 -0.021 0.000 1.063 854 M CA 1.660 56.944 55.300 -0.026 0.000 1.110 854 M CB -1.705 30.893 32.600 -0.003 0.000 1.374 854 M HN 0.439 nan 8.290 nan 0.000 0.411 855 A N 0.422 123.233 122.820 -0.015 0.000 1.877 855 A HA -0.018 4.303 4.320 0.002 0.000 0.216 855 A C 2.469 180.043 177.584 -0.017 0.000 1.186 855 A CA 2.223 54.254 52.037 -0.010 0.000 0.620 855 A CB -0.955 18.042 19.000 -0.005 0.000 0.822 855 A HN 0.472 nan 8.150 nan 0.000 0.443 856 A N -0.307 122.498 122.820 -0.026 0.000 1.902 856 A HA -0.060 4.261 4.320 0.002 0.000 0.217 856 A C 2.185 179.750 177.584 -0.032 0.000 1.181 856 A CA 1.562 53.581 52.037 -0.030 0.000 0.623 856 A CB -0.620 18.356 19.000 -0.040 0.000 0.818 856 A HN 0.479 nan 8.150 nan 0.000 0.443 857 L N -0.928 120.271 121.223 -0.039 0.000 2.056 857 L HA -0.166 4.176 4.340 0.002 0.000 0.207 857 L C 3.075 179.932 176.870 -0.022 0.000 1.078 857 L CA 0.996 55.814 54.840 -0.035 0.000 0.749 857 L CB -0.528 41.506 42.059 -0.042 0.000 0.901 857 L HN 0.436 nan 8.230 nan 0.000 0.433 858 A N -0.016 122.794 122.820 -0.017 0.000 1.930 858 A HA -0.106 4.215 4.320 0.002 0.000 0.217 858 A C 2.439 180.017 177.584 -0.009 0.000 1.175 858 A CA 1.606 53.637 52.037 -0.010 0.000 0.627 858 A CB -0.549 18.448 19.000 -0.005 0.000 0.815 858 A HN 0.394 nan 8.150 nan 0.000 0.443 859 A N -1.620 121.193 122.820 -0.010 0.000 2.119 859 A HA 0.455 4.776 4.320 0.002 0.000 0.216 859 A C 1.458 179.036 177.584 -0.010 0.000 1.152 859 A CA 1.488 53.520 52.037 -0.009 0.000 0.708 859 A CB -0.829 18.166 19.000 -0.008 0.000 0.805 859 A HN 2.101 nan 8.150 nan 0.000 0.460 860 G N 0.000 108.792 108.800 -0.013 0.000 5.446 860 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 860 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 860 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 860 G HN 0.000 nan 8.290 nan 0.000 0.925