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 1fgk_1_A DATA FIRST_RESID 464 DATA SEQUENCE ELPEDPRWEL PRDRLVLGKP LGXXXXXQVV LAEAIGLXXX XPNRVTKVAV DATA SEQUENCE KMLKSDATEK DLSDLISEME MMKMIGKHKN IINLLGACTQ DGPLYVIVEY DATA SEQUENCE ASKGNLREYL QARRPPXXXX XXXXXXXXEE QLSSKDLVSC AYQVARGMEY DATA SEQUENCE LASKKCIHRD LAARNVLVTE DNVMKIADFG LARDIHHIDY YKKTTNGRLP DATA SEQUENCE VKWMAPEALF DRIYTHQSDV WSFGVLLWEI FTLGGSPYPG VPVEELFKLL DATA SEQUENCE KEGHRMDKPS NCTNELYMMM RDCWHAVPSQ RPTFKQLVED LDRIVALTS 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 464 E HA 0.000 nan 4.350 nan 0.000 0.291 464 E C 0.000 176.592 176.600 -0.013 0.000 1.382 464 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 464 E CB 0.000 29.689 29.700 -0.019 0.000 0.812 465 L N 3.198 124.411 121.223 -0.017 0.000 2.416 465 L HA 0.462 4.814 4.340 0.020 0.000 0.272 465 L C -1.949 174.919 176.870 -0.004 0.000 1.161 465 L CA -1.523 53.309 54.840 -0.013 0.000 0.845 465 L CB 0.862 42.910 42.059 -0.019 0.000 1.119 465 L HN 0.336 nan 8.230 nan 0.000 0.464 466 P HA 0.125 nan 4.420 nan 0.000 0.275 466 P C -0.936 176.376 177.300 0.020 0.000 1.227 466 P CA -0.518 62.588 63.100 0.011 0.000 0.781 466 P CB 0.636 32.344 31.700 0.014 0.000 0.906 467 E N 1.371 121.584 120.200 0.022 0.000 2.354 467 E HA 0.191 4.553 4.350 0.020 0.000 0.269 467 E C -0.349 176.280 176.600 0.049 0.000 1.036 467 E CA -0.052 56.367 56.400 0.031 0.000 0.876 467 E CB 0.497 30.211 29.700 0.022 0.000 1.009 467 E HN 0.389 nan 8.360 nan 0.000 0.416 468 D N 3.207 123.651 120.400 0.073 0.000 2.346 468 D HA 0.200 4.852 4.640 0.020 0.000 0.255 468 D C -2.187 174.172 176.300 0.097 0.000 1.276 468 D CA -2.319 51.744 54.000 0.105 0.000 0.941 468 D CB 1.417 42.323 40.800 0.176 0.000 1.199 468 D HN 0.025 nan 8.370 nan 0.000 0.537 469 P HA -0.072 nan 4.420 nan 0.000 0.220 469 P C 1.214 178.487 177.300 -0.045 0.000 1.144 469 P CA 0.800 63.904 63.100 0.007 0.000 0.800 469 P CB 0.327 32.022 31.700 -0.008 0.000 0.772 470 R N -2.420 118.037 120.500 -0.071 0.000 2.152 470 R HA -0.096 4.256 4.340 0.020 0.000 0.232 470 R C 1.281 177.226 176.300 -0.591 0.000 1.117 470 R CA 1.426 57.336 56.100 -0.316 0.000 0.981 470 R CB -0.361 29.761 30.300 -0.296 0.000 0.870 470 R HN 0.367 nan 8.270 nan 0.000 0.451 471 W N -0.528 120.782 121.300 0.017 0.000 2.592 471 W HA 0.204 4.875 4.660 0.017 0.000 0.306 471 W C 0.068 176.599 176.519 0.020 0.000 0.991 471 W CA -0.761 56.596 57.345 0.020 0.000 1.430 471 W CB 0.478 29.951 29.460 0.023 0.000 1.017 471 W HN -0.165 nan 8.180 nan 0.000 0.557 472 E N 2.057 122.368 120.200 0.185 0.000 2.414 472 E HA 0.226 4.588 4.350 0.020 0.000 0.263 472 E C -0.874 175.781 176.600 0.092 0.000 1.000 472 E CA 0.257 56.732 56.400 0.125 0.000 0.914 472 E CB 0.443 30.190 29.700 0.077 0.000 0.948 472 E HN -0.006 nan 8.360 nan 0.000 0.444 473 L N 6.176 127.455 121.223 0.094 0.000 2.386 473 L HA 0.586 4.938 4.340 0.020 0.000 0.271 473 L C -2.585 174.323 176.870 0.063 0.000 0.993 473 L CA -2.172 52.713 54.840 0.075 0.000 0.819 473 L CB 1.989 44.103 42.059 0.091 0.000 1.294 473 L HN 0.470 nan 8.230 nan 0.000 0.414 474 P HA 0.244 nan 4.420 nan 0.000 0.268 474 P C -0.004 177.327 177.300 0.052 0.000 1.204 474 P CA -0.087 63.036 63.100 0.038 0.000 0.768 474 P CB 0.591 32.308 31.700 0.027 0.000 0.842 475 R N 2.322 122.853 120.500 0.052 0.000 2.139 475 R HA -0.172 4.180 4.340 0.020 0.000 0.243 475 R C 1.252 177.596 176.300 0.073 0.000 1.145 475 R CA 1.816 57.963 56.100 0.079 0.000 0.976 475 R CB -0.594 29.739 30.300 0.054 0.000 0.866 475 R HN 0.634 nan 8.270 nan 0.000 0.449 476 D N 0.019 120.447 120.400 0.046 0.000 2.378 476 D HA -0.120 4.531 4.640 0.020 0.000 0.227 476 D C 1.242 177.561 176.300 0.031 0.000 1.012 476 D CA 0.607 54.629 54.000 0.036 0.000 0.905 476 D CB -0.041 40.773 40.800 0.024 0.000 0.895 476 D HN -0.003 nan 8.370 nan 0.000 0.532 477 R N -0.448 120.074 120.500 0.037 0.000 2.317 477 R HA 0.236 4.588 4.340 0.020 0.000 0.208 477 R C -0.031 176.286 176.300 0.028 0.000 0.914 477 R CA -0.287 55.830 56.100 0.029 0.000 1.060 477 R CB -0.070 30.249 30.300 0.032 0.000 1.015 477 R HN 0.210 nan 8.270 nan 0.000 0.498 478 L N 1.163 122.408 121.223 0.037 0.000 2.318 478 L HA 0.299 4.651 4.340 0.020 0.000 0.277 478 L C -0.759 176.111 176.870 -0.001 0.000 1.008 478 L CA -0.647 54.205 54.840 0.019 0.000 0.846 478 L CB 1.836 43.922 42.059 0.045 0.000 1.220 478 L HN -0.267 nan 8.230 nan 0.000 0.423 479 V N 6.599 126.500 119.914 -0.022 0.000 2.356 479 V HA 0.226 4.357 4.120 0.020 0.000 0.258 479 V C 0.505 176.561 176.094 -0.063 0.000 1.065 479 V CA -0.487 61.794 62.300 -0.031 0.000 0.935 479 V CB 0.375 32.181 31.823 -0.028 0.000 1.061 479 V HN 0.530 nan 8.190 nan 0.000 0.484 480 L N 4.830 126.010 121.223 -0.071 0.000 2.410 480 L HA 0.513 4.865 4.340 0.020 0.000 0.273 480 L C 1.113 177.930 176.870 -0.089 0.000 1.152 480 L CA 0.511 55.285 54.840 -0.110 0.000 0.855 480 L CB 0.407 42.388 42.059 -0.131 0.000 1.129 480 L HN 0.735 nan 8.230 nan 0.000 0.463 481 G N 2.534 111.270 108.800 -0.106 0.000 3.264 481 G HA2 0.224 4.196 3.960 0.020 0.000 0.168 481 G HA3 0.224 4.196 3.960 0.020 0.000 0.168 481 G C -0.850 174.002 174.900 -0.080 0.000 1.145 481 G CA -0.591 44.457 45.100 -0.087 0.000 0.855 481 G HN 0.513 nan 8.290 nan 0.000 0.629 482 K N 1.481 121.837 120.400 -0.074 0.000 2.451 482 K HA 0.161 4.493 4.320 0.020 0.000 0.280 482 K C -2.307 174.261 176.600 -0.053 0.000 1.020 482 K CA -0.790 55.465 56.287 -0.053 0.000 1.008 482 K CB 0.486 32.962 32.500 -0.040 0.000 0.917 482 K HN -0.053 nan 8.250 nan 0.000 0.478 483 P HA -0.027 nan 4.420 nan 0.000 0.267 483 P C -0.012 177.281 177.300 -0.010 0.000 1.209 483 P CA 0.168 63.251 63.100 -0.029 0.000 0.763 483 P CB 0.587 32.277 31.700 -0.018 0.000 0.816 484 L N 1.912 123.132 121.223 -0.004 0.000 2.298 484 L HA 0.372 4.724 4.340 0.020 0.000 0.209 484 L C 1.246 178.132 176.870 0.027 0.000 1.084 484 L CA 0.706 55.564 54.840 0.030 0.000 0.816 484 L CB -0.281 41.815 42.059 0.061 0.000 0.967 484 L HN 0.600 nan 8.230 nan 0.000 0.460 492 V N 1.958 121.856 119.914 -0.025 0.000 2.588 492 V HA 0.942 5.074 4.120 0.020 0.000 0.304 492 V C 0.291 176.357 176.094 -0.047 0.000 1.042 492 V CA -0.263 62.016 62.300 -0.036 0.000 0.877 492 V CB 1.483 33.296 31.823 -0.016 0.000 0.996 492 V HN 1.713 nan 8.190 nan 0.000 0.425 493 V N 3.019 122.882 119.914 -0.084 0.000 2.914 493 V HA 0.787 4.919 4.120 0.020 0.000 0.314 493 V C -0.742 175.275 176.094 -0.128 0.000 1.084 493 V CA -1.033 61.207 62.300 -0.100 0.000 0.963 493 V CB 1.921 33.666 31.823 -0.129 0.000 1.025 493 V HN 0.704 nan 8.190 nan 0.000 0.432 494 L N 3.369 124.502 121.223 -0.150 0.000 2.395 494 L HA 0.917 5.269 4.340 0.020 0.000 0.269 494 L C 0.245 176.984 176.870 -0.217 0.000 1.133 494 L CA 1.005 55.692 54.840 -0.256 0.000 0.812 494 L CB 0.795 42.655 42.059 -0.332 0.000 1.125 494 L HN 1.400 nan 8.230 nan 0.000 0.452 495 A N 3.548 126.230 122.820 -0.229 0.000 2.588 495 A HA 0.752 5.084 4.320 0.020 0.000 0.290 495 A C -1.415 176.083 177.584 -0.143 0.000 1.136 495 A CA -0.686 51.252 52.037 -0.164 0.000 0.681 495 A CB 1.031 19.940 19.000 -0.152 0.000 1.282 495 A HN 0.679 nan 8.150 nan 0.000 0.421 496 E N -0.005 120.139 120.200 -0.094 0.000 2.191 496 E HA 0.563 4.925 4.350 0.020 0.000 0.263 496 E C -0.662 175.917 176.600 -0.035 0.000 0.881 496 E CA -0.657 55.705 56.400 -0.063 0.000 0.757 496 E CB 2.111 31.780 29.700 -0.052 0.000 1.147 496 E HN 0.875 nan 8.360 nan 0.000 0.414 497 A N 4.298 127.107 122.820 -0.019 0.000 2.260 497 A HA 0.468 4.800 4.320 0.020 0.000 0.314 497 A C -0.266 177.322 177.584 0.006 0.000 1.257 497 A CA -0.538 51.500 52.037 0.002 0.000 0.871 497 A CB 0.103 19.113 19.000 0.016 0.000 1.166 497 A HN 0.648 nan 8.150 nan 0.000 0.522 498 I N 3.441 124.016 120.570 0.009 0.000 2.337 498 I HA 0.471 4.653 4.170 0.020 0.000 0.291 498 I C 1.289 177.414 176.117 0.012 0.000 1.046 498 I CA 1.094 62.399 61.300 0.008 0.000 1.324 498 I CB 0.606 38.610 38.000 0.007 0.000 1.409 498 I HN 1.050 nan 8.210 nan 0.000 0.494 499 G N 5.413 114.219 108.800 0.011 0.000 4.257 499 G HA2 -0.227 3.745 3.960 0.020 0.000 0.270 499 G HA3 -0.227 3.745 3.960 0.020 0.000 0.270 499 G C 0.229 175.137 174.900 0.014 0.000 1.717 499 G CA -0.137 44.969 45.100 0.011 0.000 1.170 499 G HN 0.629 nan 8.290 nan 0.000 0.642 506 N N 0.773 119.475 118.700 0.003 0.000 2.238 506 N HA 0.148 4.900 4.740 0.020 0.000 0.222 506 N C -0.014 175.498 175.510 0.003 0.000 1.133 506 N CA 0.109 53.160 53.050 0.003 0.000 0.854 506 N CB 1.172 39.660 38.487 0.002 0.000 1.041 506 N HN 0.242 nan 8.380 nan 0.000 0.510 507 R N 0.850 121.353 120.500 0.004 0.000 2.562 507 R HA 0.403 4.755 4.340 0.020 0.000 0.298 507 R C -0.256 176.047 176.300 0.006 0.000 0.961 507 R CA -0.680 55.423 56.100 0.005 0.000 0.881 507 R CB 2.406 32.711 30.300 0.007 0.000 1.159 507 R HN -0.117 nan 8.270 nan 0.000 0.450 508 V N -0.634 119.283 119.914 0.004 0.000 2.612 508 V HA 0.704 4.836 4.120 0.020 0.000 0.301 508 V C -0.112 175.986 176.094 0.006 0.000 1.046 508 V CA -0.386 61.915 62.300 0.002 0.000 0.946 508 V CB 1.890 33.710 31.823 -0.005 0.000 1.003 508 V HN 0.658 nan 8.190 nan 0.000 0.459 509 T N 3.836 118.393 114.554 0.005 0.000 2.841 509 T HA 0.436 4.798 4.350 0.020 0.000 0.285 509 T C -0.380 174.320 174.700 -0.001 0.000 0.991 509 T CA -0.672 61.437 62.100 0.015 0.000 0.966 509 T CB 1.276 70.161 68.868 0.028 0.000 0.962 509 T HN 0.802 nan 8.240 nan 0.000 0.438 510 K N 2.508 122.910 120.400 0.002 0.000 2.379 510 K HA 0.493 4.825 4.320 0.020 0.000 0.284 510 K C 0.113 176.697 176.600 -0.027 0.000 1.044 510 K CA -0.416 55.830 56.287 -0.069 0.000 0.974 510 K CB 0.559 33.013 32.500 -0.076 0.000 0.962 510 K HN 0.484 nan 8.250 nan 0.000 0.474 511 V N -1.161 118.691 119.914 -0.102 0.000 3.160 511 V HA 0.840 4.972 4.120 0.020 0.000 0.310 511 V C -0.961 175.083 176.094 -0.082 0.000 1.181 511 V CA -1.290 61.001 62.300 -0.016 0.000 1.047 511 V CB 1.841 33.666 31.823 0.003 0.000 1.068 511 V HN 0.723 nan 8.190 nan 0.000 0.441 512 A N 1.199 124.031 122.820 0.021 0.000 2.317 512 A HA 0.861 5.193 4.320 0.020 0.000 0.327 512 A C -0.651 176.913 177.584 -0.034 0.000 1.178 512 A CA -0.669 51.371 52.037 0.005 0.000 0.817 512 A CB 1.403 20.467 19.000 0.106 0.000 1.189 512 A HN 1.402 nan 8.150 nan 0.000 0.489 513 V N 3.578 123.441 119.914 -0.084 0.000 2.378 513 V HA 0.288 4.420 4.120 0.020 0.000 0.288 513 V C -0.198 175.837 176.094 -0.098 0.000 1.016 513 V CA -0.650 61.581 62.300 -0.116 0.000 0.840 513 V CB 1.371 33.045 31.823 -0.248 0.000 0.994 513 V HN 0.897 nan 8.190 nan 0.000 0.431 514 K N 6.979 127.350 120.400 -0.048 0.000 2.201 514 K HA 0.819 5.151 4.320 0.020 0.000 0.278 514 K C -0.371 176.244 176.600 0.026 0.000 1.027 514 K CA -0.316 55.957 56.287 -0.024 0.000 0.909 514 K CB 1.450 33.931 32.500 -0.031 0.000 1.062 514 K HN 0.810 nan 8.250 nan 0.000 0.465 515 M N 0.570 120.192 119.600 0.035 0.000 2.755 515 M HA 0.460 4.952 4.480 0.020 0.000 0.273 515 M C -1.503 174.831 176.300 0.056 0.000 1.278 515 M CA -1.164 54.199 55.300 0.106 0.000 0.819 515 M CB 1.103 33.825 32.600 0.202 0.000 1.694 515 M HN 0.307 nan 8.290 nan 0.000 0.460 516 L N 1.422 122.681 121.223 0.060 0.000 2.421 516 L HA 0.528 4.880 4.340 0.020 0.000 0.263 516 L C 0.100 176.989 176.870 0.031 0.000 1.122 516 L CA -0.778 54.079 54.840 0.029 0.000 0.804 516 L CB 1.112 43.180 42.059 0.016 0.000 1.150 516 L HN 0.701 nan 8.230 nan 0.000 0.457 517 K N 0.222 120.632 120.400 0.016 0.000 2.102 517 K HA 0.321 4.653 4.320 0.020 0.000 0.244 517 K C 1.162 177.770 176.600 0.013 0.000 1.021 517 K CA 0.309 56.605 56.287 0.015 0.000 0.913 517 K CB 0.621 33.126 32.500 0.007 0.000 1.062 517 K HN 0.763 nan 8.250 nan 0.000 0.485 518 S N 1.120 116.828 115.700 0.013 0.000 2.383 518 S HA -0.191 4.291 4.470 0.020 0.000 0.229 518 S C 1.690 176.292 174.600 0.004 0.000 1.030 518 S CA 2.216 60.422 58.200 0.010 0.000 1.002 518 S CB -0.973 62.233 63.200 0.009 0.000 0.829 518 S HN 0.777 nan 8.310 nan 0.000 0.467 519 D N 0.526 120.927 120.400 0.003 0.000 2.336 519 D HA 0.677 5.329 4.640 0.020 0.000 0.228 519 D C 0.555 176.854 176.300 -0.003 0.000 1.120 519 D CA 0.345 54.345 54.000 -0.001 0.000 0.839 519 D CB -0.614 40.186 40.800 -0.000 0.000 0.932 519 D HN 0.854 nan 8.370 nan 0.000 0.509 520 A N 0.969 123.788 122.820 -0.003 0.000 2.477 520 A HA 0.534 4.866 4.320 0.020 0.000 0.246 520 A C 1.280 178.858 177.584 -0.010 0.000 1.078 520 A CA 0.490 52.524 52.037 -0.006 0.000 0.770 520 A CB 0.019 19.016 19.000 -0.004 0.000 1.011 520 A HN 0.560 nan 8.150 nan 0.000 0.494 521 T N -0.880 113.666 114.554 -0.014 0.000 2.862 521 T HA 0.588 4.950 4.350 0.020 0.000 0.276 521 T C 1.313 176.002 174.700 -0.018 0.000 0.974 521 T CA 0.311 62.402 62.100 -0.016 0.000 0.966 521 T CB 0.874 69.731 68.868 -0.019 0.000 1.072 521 T HN 0.937 nan 8.240 nan 0.000 0.538 522 E N 0.064 120.253 120.200 -0.018 0.000 2.153 522 E HA -0.121 4.241 4.350 0.020 0.000 0.194 522 E C 1.956 178.543 176.600 -0.022 0.000 0.988 522 E CA 1.802 58.190 56.400 -0.019 0.000 0.811 522 E CB -0.771 28.919 29.700 -0.017 0.000 0.746 522 E HN 0.745 nan 8.360 nan 0.000 0.466 523 K N 1.256 121.642 120.400 -0.024 0.000 2.057 523 K HA -0.124 4.207 4.320 0.020 0.000 0.206 523 K C 1.724 178.306 176.600 -0.030 0.000 1.050 523 K CA 1.721 57.990 56.287 -0.029 0.000 0.935 523 K CB -0.285 32.194 32.500 -0.034 0.000 0.715 523 K HN 0.357 nan 8.250 nan 0.000 0.439 524 D N 0.260 120.644 120.400 -0.027 0.000 2.144 524 D HA -0.154 4.497 4.640 0.020 0.000 0.199 524 D C 1.786 178.070 176.300 -0.026 0.000 0.984 524 D CA 0.952 54.937 54.000 -0.026 0.000 0.834 524 D CB -0.218 40.570 40.800 -0.020 0.000 0.955 524 D HN 0.168 nan 8.370 nan 0.000 0.465 525 L N 1.001 122.209 121.223 -0.024 0.000 1.994 525 L HA -0.127 4.225 4.340 0.020 0.000 0.208 525 L C 2.195 179.047 176.870 -0.029 0.000 1.071 525 L CA 1.689 56.515 54.840 -0.024 0.000 0.745 525 L CB -0.917 41.128 42.059 -0.023 0.000 0.892 525 L HN -0.150 nan 8.230 nan 0.000 0.431 526 S N -0.109 115.574 115.700 -0.029 0.000 2.370 526 S HA -0.199 4.282 4.470 0.020 0.000 0.226 526 S C 1.583 176.160 174.600 -0.038 0.000 1.033 526 S CA 1.461 59.643 58.200 -0.031 0.000 1.011 526 S CB -0.539 62.644 63.200 -0.028 0.000 0.852 526 S HN 0.555 nan 8.310 nan 0.000 0.457 527 D N 1.004 121.379 120.400 -0.041 0.000 2.117 527 D HA -0.041 4.611 4.640 0.020 0.000 0.197 527 D C 1.863 178.127 176.300 -0.060 0.000 0.987 527 D CA 0.519 54.488 54.000 -0.051 0.000 0.829 527 D CB -0.428 40.342 40.800 -0.050 0.000 0.961 527 D HN 0.212 nan 8.370 nan 0.000 0.460 528 L N 0.773 121.965 121.223 -0.052 0.000 2.093 528 L HA -0.050 4.302 4.340 0.020 0.000 0.208 528 L C 2.064 178.895 176.870 -0.064 0.000 1.085 528 L CA 1.207 56.013 54.840 -0.057 0.000 0.755 528 L CB -0.420 41.617 42.059 -0.037 0.000 0.904 528 L HN -0.007 nan 8.230 nan 0.000 0.435 529 I N -1.353 119.185 120.570 -0.054 0.000 2.202 529 I HA -0.287 3.895 4.170 0.020 0.000 0.242 529 I C 2.368 178.446 176.117 -0.065 0.000 1.091 529 I CA 1.295 62.563 61.300 -0.054 0.000 1.368 529 I CB -0.460 37.517 38.000 -0.039 0.000 1.058 529 I HN 0.192 nan 8.210 nan 0.000 0.410 530 S N 0.269 115.933 115.700 -0.060 0.000 2.365 530 S HA -0.299 4.183 4.470 0.020 0.000 0.225 530 S C 1.922 176.471 174.600 -0.085 0.000 1.039 530 S CA 1.862 60.025 58.200 -0.062 0.000 1.033 530 S CB -0.440 62.726 63.200 -0.057 0.000 0.887 530 S HN 0.492 nan 8.310 nan 0.000 0.447 531 E N 0.822 120.958 120.200 -0.106 0.000 2.085 531 E HA -0.204 4.158 4.350 0.020 0.000 0.194 531 E C 2.097 178.598 176.600 -0.164 0.000 0.994 531 E CA 1.168 57.478 56.400 -0.150 0.000 0.801 531 E CB -0.201 29.395 29.700 -0.173 0.000 0.743 531 E HN 0.556 nan 8.360 nan 0.000 0.453 532 M N 0.432 119.942 119.600 -0.150 0.000 2.117 532 M HA -0.163 4.328 4.480 0.020 0.000 0.262 532 M C 1.787 177.976 176.300 -0.186 0.000 1.065 532 M CA 1.533 56.722 55.300 -0.184 0.000 1.114 532 M CB 0.053 32.557 32.600 -0.160 0.000 1.361 532 M HN -0.013 nan 8.290 nan 0.000 0.408 533 E N 0.406 120.532 120.200 -0.123 0.000 2.077 533 E HA -0.244 4.118 4.350 0.020 0.000 0.193 533 E C 1.869 178.432 176.600 -0.062 0.000 0.989 533 E CA 1.741 58.090 56.400 -0.086 0.000 0.800 533 E CB -0.639 29.032 29.700 -0.049 0.000 0.746 533 E HN 0.631 nan 8.360 nan 0.000 0.452 534 M N -0.001 119.565 119.600 -0.057 0.000 2.117 534 M HA -0.113 4.379 4.480 0.020 0.000 0.262 534 M C 2.159 178.476 176.300 0.029 0.000 1.065 534 M CA 1.466 56.757 55.300 -0.014 0.000 1.114 534 M CB -0.156 32.427 32.600 -0.028 0.000 1.361 534 M HN -0.008 nan 8.290 nan 0.000 0.408 535 M N -0.308 119.279 119.600 -0.022 0.000 2.108 535 M HA -0.236 4.256 4.480 0.020 0.000 0.261 535 M C 2.077 178.369 176.300 -0.013 0.000 1.066 535 M CA 1.836 57.158 55.300 0.037 0.000 1.107 535 M CB -0.507 32.031 32.600 -0.103 0.000 1.356 535 M HN 0.271 nan 8.290 nan 0.000 0.406 536 K N -0.196 120.127 120.400 -0.129 0.000 2.026 536 K HA -0.113 4.219 4.320 0.020 0.000 0.208 536 K C 2.016 178.666 176.600 0.084 0.000 1.048 536 K CA 1.232 57.475 56.287 -0.073 0.000 0.929 536 K CB -0.108 32.336 32.500 -0.094 0.000 0.713 536 K HN 0.239 nan 8.250 nan 0.000 0.439 537 M N 0.585 120.219 119.600 0.058 0.000 2.086 537 M HA -0.130 4.362 4.480 0.020 0.000 0.261 537 M C 2.273 178.621 176.300 0.079 0.000 1.067 537 M CA 1.585 56.926 55.300 0.069 0.000 1.116 537 M CB -0.758 31.867 32.600 0.042 0.000 1.348 537 M HN 0.163 nan 8.290 nan 0.000 0.407 538 I N -0.350 120.275 120.570 0.092 0.000 2.286 538 I HA -0.132 4.050 4.170 0.020 0.000 0.248 538 I C 1.342 177.562 176.117 0.172 0.000 1.115 538 I CA 0.881 62.235 61.300 0.089 0.000 1.392 538 I CB -0.712 37.363 38.000 0.125 0.000 1.065 538 I HN 0.481 nan 8.210 nan 0.000 0.418 539 G N 1.006 109.933 108.800 0.213 0.000 2.757 539 G HA2 -0.205 3.767 3.960 0.020 0.000 0.638 539 G HA3 -0.205 3.767 3.960 0.020 0.000 0.638 539 G C -0.491 174.566 174.900 0.262 0.000 1.344 539 G CA -0.727 44.531 45.100 0.265 0.000 0.855 539 G HN 0.214 nan 8.290 nan 0.000 0.537 540 K N 0.251 120.754 120.400 0.172 0.000 2.118 540 K HA 0.613 4.945 4.320 0.020 0.000 0.267 540 K C -0.127 176.321 176.600 -0.254 0.000 0.991 540 K CA -0.700 55.600 56.287 0.022 0.000 0.916 540 K CB 1.405 33.928 32.500 0.039 0.000 1.041 540 K HN 0.698 nan 8.250 nan 0.000 0.455 541 H N 1.600 120.418 119.070 -0.420 0.000 3.086 541 H HA 0.038 4.605 4.556 0.019 0.000 0.353 541 H C -0.039 175.106 175.328 -0.306 0.000 1.134 541 H CA -0.356 55.333 56.048 -0.599 0.000 1.248 541 H CB 1.807 30.877 29.762 -1.154 0.000 1.878 541 H HN 0.634 nan 8.280 nan 0.000 0.527 542 K N 2.905 122.813 120.400 -0.819 0.000 2.160 542 K HA -0.149 4.183 4.320 0.020 0.000 0.206 542 K C -0.009 176.464 176.600 -0.212 0.000 1.047 542 K CA 1.966 57.985 56.287 -0.447 0.000 0.930 542 K CB 0.096 32.321 32.500 -0.458 0.000 0.720 542 K HN 0.496 nan 8.250 nan 0.000 0.450 543 N N 0.699 119.376 118.700 -0.038 0.000 2.376 543 N HA 0.199 4.951 4.740 0.020 0.000 0.249 543 N C -0.708 174.841 175.510 0.064 0.000 1.140 543 N CA -0.183 52.916 53.050 0.082 0.000 0.870 543 N CB 0.411 38.957 38.487 0.099 0.000 1.124 543 N HN 0.262 nan 8.380 nan 0.000 0.505 544 I N -4.158 116.438 120.570 0.044 0.000 2.994 544 I HA 0.510 4.692 4.170 0.020 0.000 0.306 544 I C -0.963 175.239 176.117 0.142 0.000 1.195 544 I CA -1.194 60.138 61.300 0.053 0.000 1.001 544 I CB 1.646 39.538 38.000 -0.180 0.000 1.244 544 I HN -0.269 nan 8.210 nan 0.000 0.437 545 I N 4.095 124.837 120.570 0.286 0.000 2.436 545 I HA 0.187 4.369 4.170 0.020 0.000 0.289 545 I C 0.024 176.292 176.117 0.251 0.000 1.083 545 I CA 0.252 61.673 61.300 0.202 0.000 1.372 545 I CB -0.245 37.842 38.000 0.145 0.000 1.408 545 I HN 0.630 nan 8.210 nan 0.000 0.516 546 N N 5.516 124.305 118.700 0.149 0.000 2.508 546 N HA 0.274 5.026 4.740 0.020 0.000 0.285 546 N C -0.377 175.185 175.510 0.086 0.000 1.144 546 N CA -0.697 52.438 53.050 0.141 0.000 0.978 546 N CB 2.218 40.769 38.487 0.106 0.000 1.180 546 N HN 0.348 nan 8.380 nan 0.000 0.484 547 L N 1.640 122.882 121.223 0.032 0.000 2.380 547 L HA 0.194 4.546 4.340 0.020 0.000 0.273 547 L C 0.588 177.501 176.870 0.071 0.000 1.138 547 L CA 0.393 55.176 54.840 -0.095 0.000 0.832 547 L CB 0.340 42.145 42.059 -0.422 0.000 1.124 547 L HN 0.552 nan 8.230 nan 0.000 0.454 548 L N 4.075 125.374 121.223 0.128 0.000 2.609 548 L HA 0.555 4.907 4.340 0.020 0.000 0.230 548 L C 0.868 177.975 176.870 0.396 0.000 1.064 548 L CA 0.362 55.364 54.840 0.271 0.000 0.873 548 L CB 0.207 42.359 42.059 0.155 0.000 1.139 548 L HN 0.849 nan 8.230 nan 0.000 0.490 549 G N -0.238 108.748 108.800 0.309 0.000 2.317 549 G HA2 0.597 4.569 3.960 0.020 0.000 0.293 549 G HA3 0.597 4.569 3.960 0.020 0.000 0.293 549 G C -2.198 172.820 174.900 0.197 0.000 1.287 549 G CA 0.098 45.424 45.100 0.376 0.000 0.850 549 G HN 0.115 nan 8.290 nan 0.000 0.515 550 A N -1.773 121.166 122.820 0.199 0.000 2.604 550 A HA 0.659 4.991 4.320 0.020 0.000 0.295 550 A C -1.174 176.485 177.584 0.125 0.000 1.067 550 A CA -0.184 51.933 52.037 0.134 0.000 0.683 550 A CB 1.173 20.225 19.000 0.088 0.000 1.281 550 A HN 1.743 nan 8.150 nan 0.000 0.407 551 C N 2.019 121.383 119.300 0.108 0.000 2.335 551 C HA 0.612 5.084 4.460 0.020 0.000 0.318 551 C C 1.501 176.469 174.990 -0.036 0.000 1.150 551 C CA 0.313 59.358 59.018 0.046 0.000 1.466 551 C CB -0.162 27.619 27.740 0.069 0.000 2.024 551 C HN 0.999 nan 8.230 nan 0.000 0.429 552 T N -1.417 113.123 114.554 -0.023 0.000 2.975 552 T HA 0.126 4.488 4.350 0.020 0.000 0.257 552 T C 0.383 175.052 174.700 -0.052 0.000 1.003 552 T CA 0.198 62.273 62.100 -0.041 0.000 0.932 552 T CB 0.207 69.072 68.868 -0.004 0.000 1.087 552 T HN 0.541 nan 8.240 nan 0.000 0.512 553 Q N 1.802 121.576 119.800 -0.044 0.000 2.222 553 Q HA 0.345 4.697 4.340 0.020 0.000 0.252 553 Q C -0.671 175.294 176.000 -0.058 0.000 0.926 553 Q CA -0.215 55.564 55.803 -0.040 0.000 0.899 553 Q CB 1.003 29.730 28.738 -0.018 0.000 1.250 553 Q HN 0.333 nan 8.270 nan 0.000 0.441 554 D N 0.960 121.330 120.400 -0.050 0.000 2.886 554 D HA -0.064 4.588 4.640 0.020 0.000 0.221 554 D C 0.193 176.446 176.300 -0.078 0.000 1.227 554 D CA 1.900 55.868 54.000 -0.052 0.000 0.746 554 D CB -0.865 39.915 40.800 -0.035 0.000 0.935 554 D HN 0.873 nan 8.370 nan 0.000 0.399 555 G N -0.974 107.763 108.800 -0.106 0.000 2.369 555 G HA2 0.343 4.315 3.960 0.020 0.000 0.293 555 G HA3 0.343 4.315 3.960 0.020 0.000 0.293 555 G C -2.901 171.865 174.900 -0.223 0.000 1.301 555 G CA -1.141 43.866 45.100 -0.155 0.000 0.913 555 G HN 0.090 nan 8.290 nan 0.000 0.540 556 P HA 0.402 nan 4.420 nan 0.000 0.268 556 P C 0.018 177.017 177.300 -0.501 0.000 1.204 556 P CA -0.464 62.439 63.100 -0.328 0.000 0.768 556 P CB 0.714 32.248 31.700 -0.277 0.000 0.842 557 L N 4.943 126.028 121.223 -0.230 0.000 2.462 557 L HA 0.144 4.496 4.340 0.020 0.000 0.272 557 L C -1.100 175.772 176.870 0.002 0.000 1.166 557 L CA 0.414 55.172 54.840 -0.137 0.000 0.880 557 L CB -0.856 41.176 42.059 -0.046 0.000 1.142 557 L HN 0.218 nan 8.230 nan 0.000 0.473 558 Y N 4.779 125.072 120.300 -0.011 0.000 2.328 558 Y HA 0.462 5.023 4.550 0.018 0.000 0.336 558 Y C -0.245 175.645 175.900 -0.018 0.000 0.960 558 Y CA -1.286 56.806 58.100 -0.013 0.000 1.134 558 Y CB 1.779 40.236 38.460 -0.004 0.000 1.166 558 Y HN 0.273 nan 8.280 nan 0.000 0.464 559 V N 6.276 126.268 119.914 0.130 0.000 2.311 559 V HA 0.346 4.478 4.120 0.020 0.000 0.275 559 V C 0.111 176.215 176.094 0.017 0.000 1.022 559 V CA -0.688 61.631 62.300 0.032 0.000 0.830 559 V CB 0.603 32.410 31.823 -0.027 0.000 1.012 559 V HN 0.529 nan 8.190 nan 0.000 0.452 560 I N 6.641 127.230 120.570 0.030 0.000 2.312 560 I HA 0.478 4.659 4.170 0.020 0.000 0.291 560 I C 0.145 176.274 176.117 0.020 0.000 1.031 560 I CA -0.222 61.095 61.300 0.028 0.000 1.293 560 I CB 1.178 39.216 38.000 0.063 0.000 1.403 560 I HN 0.531 nan 8.210 nan 0.000 0.484 561 V N 1.764 121.688 119.914 0.016 0.000 3.155 561 V HA 0.545 4.677 4.120 0.020 0.000 0.313 561 V C -0.178 175.954 176.094 0.063 0.000 1.162 561 V CA -1.066 61.249 62.300 0.026 0.000 1.048 561 V CB 1.624 33.443 31.823 -0.006 0.000 1.092 561 V HN 0.645 nan 8.190 nan 0.000 0.447 562 E N 0.661 120.906 120.200 0.075 0.000 2.413 562 E HA 0.167 4.529 4.350 0.020 0.000 0.263 562 E C -1.502 175.179 176.600 0.135 0.000 1.015 562 E CA 0.096 56.553 56.400 0.096 0.000 0.916 562 E CB 0.622 30.365 29.700 0.072 0.000 0.947 562 E HN 0.680 nan 8.360 nan 0.000 0.440 563 Y N 1.372 121.675 120.300 0.004 0.000 2.320 563 Y HA 0.441 5.002 4.550 0.018 0.000 0.334 563 Y C -0.805 175.095 175.900 0.000 0.000 1.055 563 Y CA -1.250 56.849 58.100 -0.001 0.000 1.143 563 Y CB 1.122 39.580 38.460 -0.003 0.000 1.193 563 Y HN 0.435 nan 8.280 nan 0.000 0.477 564 A N 4.272 126.761 122.820 -0.552 0.000 2.399 564 A HA 0.411 4.743 4.320 0.020 0.000 0.327 564 A C 0.701 177.780 177.584 -0.842 0.000 1.367 564 A CA -0.028 51.696 52.037 -0.523 0.000 0.842 564 A CB -0.151 18.709 19.000 -0.233 0.000 1.142 564 A HN 0.944 nan 8.150 nan 0.000 0.495 565 S N 2.101 117.237 115.700 -0.940 0.000 2.447 565 S HA -0.113 4.369 4.470 0.020 0.000 0.233 565 S C 1.045 175.527 174.600 -0.196 0.000 1.006 565 S CA 1.159 58.991 58.200 -0.613 0.000 0.957 565 S CB -0.273 62.783 63.200 -0.239 0.000 0.773 565 S HN 0.667 nan 8.310 nan 0.000 0.507 566 K N 1.797 122.109 120.400 -0.147 0.000 2.469 566 K HA 0.380 4.711 4.320 0.020 0.000 0.201 566 K C 1.153 177.763 176.600 0.018 0.000 1.028 566 K CA 0.188 56.472 56.287 -0.005 0.000 1.170 566 K CB -0.124 32.425 32.500 0.082 0.000 0.874 566 K HN 0.495 nan 8.250 nan 0.000 0.507 567 G N 2.613 111.387 108.800 -0.043 0.000 2.697 567 G HA2 -0.335 3.637 3.960 0.020 0.000 0.240 567 G HA3 -0.335 3.637 3.960 0.020 0.000 0.240 567 G C -0.443 174.449 174.900 -0.014 0.000 1.346 567 G CA -0.196 44.898 45.100 -0.010 0.000 0.887 567 G HN 0.572 nan 8.290 nan 0.000 0.569 568 N N -0.556 118.151 118.700 0.011 0.000 2.467 568 N HA 0.420 5.172 4.740 0.020 0.000 0.262 568 N C 1.353 176.883 175.510 0.034 0.000 1.234 568 N CA 0.051 53.105 53.050 0.006 0.000 0.952 568 N CB 0.834 39.327 38.487 0.009 0.000 1.158 568 N HN 1.023 nan 8.380 nan 0.000 0.463 569 L N 0.524 121.753 121.223 0.010 0.000 2.079 569 L HA -0.083 4.269 4.340 0.020 0.000 0.210 569 L C 2.459 179.396 176.870 0.112 0.000 1.081 569 L CA 1.714 56.576 54.840 0.038 0.000 0.752 569 L CB -0.838 41.221 42.059 -0.001 0.000 0.896 569 L HN 0.827 nan 8.230 nan 0.000 0.433 570 R N -0.298 120.254 120.500 0.087 0.000 2.080 570 R HA -0.212 4.140 4.340 0.020 0.000 0.236 570 R C 2.138 178.494 176.300 0.094 0.000 1.137 570 R CA 2.119 58.277 56.100 0.096 0.000 0.943 570 R CB -0.352 30.006 30.300 0.096 0.000 0.846 570 R HN 0.535 nan 8.270 nan 0.000 0.431 571 E N -0.605 119.648 120.200 0.089 0.000 2.058 571 E HA -0.268 4.094 4.350 0.020 0.000 0.194 571 E C 1.852 178.509 176.600 0.095 0.000 0.997 571 E CA 1.725 58.172 56.400 0.078 0.000 0.801 571 E CB -0.372 29.370 29.700 0.070 0.000 0.746 571 E HN 0.439 nan 8.360 nan 0.000 0.450 572 Y N 1.314 121.608 120.300 -0.008 0.000 2.165 572 Y HA -0.235 4.328 4.550 0.022 0.000 0.286 572 Y C 1.900 177.788 175.900 -0.020 0.000 1.155 572 Y CA 1.456 59.547 58.100 -0.016 0.000 1.164 572 Y CB -0.063 38.385 38.460 -0.021 0.000 0.978 572 Y HN -0.042 nan 8.280 nan 0.000 0.513 573 L N -0.326 120.961 121.223 0.106 0.000 2.072 573 L HA -0.212 4.140 4.340 0.020 0.000 0.205 573 L C 2.530 179.364 176.870 -0.061 0.000 1.079 573 L CA 1.423 56.260 54.840 -0.005 0.000 0.752 573 L CB -0.616 41.465 42.059 0.037 0.000 0.906 573 L HN 0.238 nan 8.230 nan 0.000 0.436 574 Q N -0.086 119.702 119.800 -0.020 0.000 2.084 574 Q HA -0.185 4.167 4.340 0.020 0.000 0.202 574 Q C 2.282 178.252 176.000 -0.051 0.000 0.978 574 Q CA 1.599 57.387 55.803 -0.024 0.000 0.844 574 Q CB -0.279 28.464 28.738 0.007 0.000 0.898 574 Q HN 0.546 nan 8.270 nan 0.000 0.426 575 A N 0.717 123.495 122.820 -0.070 0.000 2.216 575 A HA -0.098 4.234 4.320 0.020 0.000 0.214 575 A C 1.458 178.966 177.584 -0.127 0.000 1.160 575 A CA 0.786 52.771 52.037 -0.087 0.000 0.725 575 A CB -0.049 18.900 19.000 -0.085 0.000 0.784 575 A HN 0.175 nan 8.150 nan 0.000 0.472 576 R N -0.737 119.665 120.500 -0.162 0.000 2.509 576 R HA 0.187 4.539 4.340 0.020 0.000 0.300 576 R C -0.110 176.126 176.300 -0.107 0.000 0.985 576 R CA -0.311 55.690 56.100 -0.165 0.000 1.092 576 R CB 0.448 30.588 30.300 -0.266 0.000 1.237 576 R HN 0.334 nan 8.270 nan 0.000 0.546 577 R N 2.144 122.595 120.500 -0.082 0.000 2.594 577 R HA 0.157 4.509 4.340 0.020 0.000 0.272 577 R C -2.032 174.238 176.300 -0.049 0.000 1.074 577 R CA -1.425 54.639 56.100 -0.059 0.000 1.105 577 R CB 0.137 30.408 30.300 -0.048 0.000 1.008 577 R HN -0.032 nan 8.270 nan 0.000 0.472 578 P HA 0.134 nan 4.420 nan 0.000 0.272 578 P C -2.250 175.033 177.300 -0.028 0.000 1.223 578 P CA -0.916 62.164 63.100 -0.033 0.000 0.784 578 P CB -0.202 31.481 31.700 -0.029 0.000 0.923 593 E N 1.309 121.462 120.200 -0.079 0.000 2.465 593 E HA 0.347 4.709 4.350 0.020 0.000 0.260 593 E C 0.322 176.876 176.600 -0.078 0.000 0.980 593 E CA 0.362 56.724 56.400 -0.062 0.000 0.927 593 E CB -0.434 29.241 29.700 -0.043 0.000 0.934 593 E HN 0.607 nan 8.360 nan 0.000 0.459 594 Q N 0.177 119.942 119.800 -0.059 0.000 2.386 594 Q HA 0.279 4.631 4.340 0.020 0.000 0.282 594 Q C -0.084 175.888 176.000 -0.047 0.000 1.050 594 Q CA 0.146 55.916 55.803 -0.056 0.000 0.918 594 Q CB 0.366 29.082 28.738 -0.037 0.000 1.266 594 Q HN 0.646 nan 8.270 nan 0.000 0.423 595 L N 1.634 122.830 121.223 -0.045 0.000 2.312 595 L HA 0.265 4.617 4.340 0.020 0.000 0.281 595 L C 0.464 177.338 176.870 0.006 0.000 1.070 595 L CA -0.522 54.309 54.840 -0.015 0.000 0.805 595 L CB 1.287 43.340 42.059 -0.010 0.000 1.174 595 L HN 0.708 nan 8.230 nan 0.000 0.434 596 S N 0.749 116.461 115.700 0.020 0.000 2.624 596 S HA 0.185 4.667 4.470 0.020 0.000 0.263 596 S C 1.069 175.699 174.600 0.050 0.000 1.287 596 S CA -0.577 57.638 58.200 0.026 0.000 0.990 596 S CB 1.408 64.622 63.200 0.023 0.000 0.950 596 S HN 0.585 nan 8.310 nan 0.000 0.561 597 S N 0.605 116.337 115.700 0.054 0.000 2.382 597 S HA -0.102 4.380 4.470 0.020 0.000 0.228 597 S C 1.754 176.417 174.600 0.104 0.000 1.027 597 S CA 1.242 59.497 58.200 0.091 0.000 0.991 597 S CB -0.428 62.807 63.200 0.058 0.000 0.823 597 S HN 0.764 nan 8.310 nan 0.000 0.469 598 K N 0.825 121.264 120.400 0.065 0.000 2.097 598 K HA -0.126 4.206 4.320 0.020 0.000 0.205 598 K C 1.313 177.956 176.600 0.072 0.000 1.050 598 K CA 1.315 57.638 56.287 0.059 0.000 0.938 598 K CB -0.096 32.422 32.500 0.030 0.000 0.718 598 K HN 0.178 nan 8.250 nan 0.000 0.442 599 D N 0.985 121.427 120.400 0.068 0.000 2.097 599 D HA -0.165 4.487 4.640 0.020 0.000 0.195 599 D C 1.947 178.296 176.300 0.083 0.000 0.989 599 D CA 0.990 55.034 54.000 0.074 0.000 0.827 599 D CB -0.150 40.692 40.800 0.070 0.000 0.966 599 D HN 0.193 nan 8.370 nan 0.000 0.456 600 L N 0.289 121.561 121.223 0.083 0.000 2.017 600 L HA -0.146 4.206 4.340 0.020 0.000 0.208 600 L C 2.550 179.471 176.870 0.086 0.000 1.073 600 L CA 0.729 55.585 54.840 0.026 0.000 0.745 600 L CB -0.534 41.556 42.059 0.051 0.000 0.894 600 L HN -0.045 nan 8.230 nan 0.000 0.432 601 V N -0.988 119.072 119.914 0.244 0.000 2.490 601 V HA -0.266 3.866 4.120 0.020 0.000 0.250 601 V C 2.699 178.921 176.094 0.214 0.000 1.061 601 V CA 1.913 64.388 62.300 0.293 0.000 1.064 601 V CB -0.407 31.549 31.823 0.221 0.000 0.670 601 V HN 0.471 nan 8.190 nan 0.000 0.461 602 S N -1.087 114.703 115.700 0.150 0.000 2.383 602 S HA -0.219 4.263 4.470 0.020 0.000 0.227 602 S C 2.084 176.800 174.600 0.193 0.000 1.026 602 S CA 1.877 60.171 58.200 0.157 0.000 0.981 602 S CB -0.529 62.728 63.200 0.095 0.000 0.818 602 S HN 0.661 nan 8.310 nan 0.000 0.472 603 C N 1.593 120.966 119.300 0.121 0.000 2.413 603 C HA 0.038 4.510 4.460 0.020 0.000 0.276 603 C C 3.123 178.186 174.990 0.121 0.000 1.236 603 C CA 0.763 59.826 59.018 0.075 0.000 1.735 603 C CB -1.697 26.049 27.740 0.009 0.000 2.031 603 C HN 0.751 nan 8.230 nan 0.000 0.474 604 A N -0.782 122.132 122.820 0.157 0.000 1.877 604 A HA -0.222 4.110 4.320 0.020 0.000 0.216 604 A C 1.993 179.806 177.584 0.381 0.000 1.186 604 A CA 1.855 54.056 52.037 0.273 0.000 0.620 604 A CB -1.060 18.116 19.000 0.293 0.000 0.822 604 A HN 0.679 nan 8.150 nan 0.000 0.443 605 Y N 0.732 121.150 120.300 0.197 0.000 2.128 605 Y HA -0.301 4.264 4.550 0.024 0.000 0.284 605 Y C 2.494 178.456 175.900 0.105 0.000 1.154 605 Y CA 2.456 60.645 58.100 0.148 0.000 1.149 605 Y CB -0.506 38.018 38.460 0.106 0.000 0.976 605 Y HN 0.454 nan 8.280 nan 0.000 0.505 606 Q N -0.791 119.051 119.800 0.069 0.000 2.084 606 Q HA -0.170 4.182 4.340 0.020 0.000 0.202 606 Q C 2.330 178.287 176.000 -0.072 0.000 0.978 606 Q CA 2.002 57.773 55.803 -0.053 0.000 0.844 606 Q CB -0.308 28.459 28.738 0.049 0.000 0.898 606 Q HN 0.416 nan 8.270 nan 0.000 0.426 607 V N 0.908 120.841 119.914 0.031 0.000 2.295 607 V HA -0.272 3.860 4.120 0.020 0.000 0.246 607 V C 2.269 178.303 176.094 -0.101 0.000 1.049 607 V CA 1.812 64.145 62.300 0.055 0.000 1.024 607 V CB -0.979 31.000 31.823 0.258 0.000 0.648 607 V HN 0.403 nan 8.190 nan 0.000 0.447 608 A N -0.221 122.518 122.820 -0.134 0.000 1.933 608 A HA -0.221 4.111 4.320 0.020 0.000 0.218 608 A C 2.389 179.750 177.584 -0.372 0.000 1.175 608 A CA 1.719 53.514 52.037 -0.403 0.000 0.628 608 A CB -0.472 18.358 19.000 -0.283 0.000 0.814 608 A HN 0.503 nan 8.150 nan 0.000 0.444 609 R N -1.033 119.247 120.500 -0.367 0.000 2.075 609 R HA -0.086 4.266 4.340 0.020 0.000 0.232 609 R C 2.461 178.550 176.300 -0.352 0.000 1.126 609 R CA 1.100 56.993 56.100 -0.345 0.000 0.963 609 R CB -0.669 29.416 30.300 -0.357 0.000 0.858 609 R HN 0.531 nan 8.270 nan 0.000 0.435 610 G N 1.126 109.758 108.800 -0.280 0.000 2.446 610 G HA2 -0.249 3.723 3.960 0.020 0.000 0.217 610 G HA3 -0.249 3.723 3.960 0.020 0.000 0.217 610 G C 1.404 176.073 174.900 -0.386 0.000 1.168 610 G CA 0.577 45.501 45.100 -0.292 0.000 0.771 610 G HN 0.072 nan 8.290 nan 0.000 0.551 611 M N 0.489 119.786 119.600 -0.504 0.000 2.175 611 M HA 0.023 4.515 4.480 0.020 0.000 0.264 611 M C 2.226 178.108 176.300 -0.697 0.000 1.063 611 M CA 0.949 55.768 55.300 -0.801 0.000 1.119 611 M CB -1.013 30.601 32.600 -1.643 0.000 1.377 611 M HN 0.466 nan 8.290 nan 0.000 0.415 612 E N -0.605 119.299 120.200 -0.493 0.000 2.077 612 E HA -0.252 4.110 4.350 0.020 0.000 0.193 612 E C 2.056 178.504 176.600 -0.252 0.000 0.989 612 E CA 1.256 57.504 56.400 -0.254 0.000 0.800 612 E CB -0.178 29.425 29.700 -0.162 0.000 0.746 612 E HN 0.491 nan 8.360 nan 0.000 0.452 613 Y N 1.115 121.141 120.300 -0.456 0.000 2.163 613 Y HA -0.178 4.391 4.550 0.031 0.000 0.288 613 Y C 2.017 177.712 175.900 -0.342 0.000 1.136 613 Y CA 1.580 59.414 58.100 -0.444 0.000 1.147 613 Y CB -0.281 37.708 38.460 -0.786 0.000 0.987 613 Y HN 0.012 nan 8.280 nan 0.000 0.509 614 L N -0.221 120.791 121.223 -0.350 0.000 2.012 614 L HA -0.284 4.067 4.340 0.020 0.000 0.210 614 L C 2.786 179.498 176.870 -0.263 0.000 1.073 614 L CA 1.383 56.022 54.840 -0.335 0.000 0.748 614 L CB -1.033 40.867 42.059 -0.264 0.000 0.891 614 L HN 0.375 nan 8.230 nan 0.000 0.431 615 A N -0.037 122.632 122.820 -0.250 0.000 1.902 615 A HA -0.232 4.100 4.320 0.020 0.000 0.217 615 A C 2.513 179.889 177.584 -0.347 0.000 1.181 615 A CA 1.999 53.851 52.037 -0.307 0.000 0.623 615 A CB -0.745 18.058 19.000 -0.330 0.000 0.818 615 A HN 0.543 nan 8.150 nan 0.000 0.443 616 S N -0.634 114.872 115.700 -0.324 0.000 2.419 616 S HA -0.097 4.385 4.470 0.020 0.000 0.233 616 S C 1.430 175.862 174.600 -0.281 0.000 1.016 616 S CA 1.320 59.350 58.200 -0.283 0.000 0.974 616 S CB -0.186 62.850 63.200 -0.273 0.000 0.786 616 S HN 0.384 nan 8.310 nan 0.000 0.492 617 K N 0.735 120.915 120.400 -0.367 0.000 2.476 617 K HA 0.243 4.574 4.320 0.020 0.000 0.196 617 K C -0.075 176.448 176.600 -0.129 0.000 1.025 617 K CA 0.056 56.167 56.287 -0.293 0.000 1.138 617 K CB 0.029 32.269 32.500 -0.434 0.000 0.860 617 K HN 0.292 nan 8.250 nan 0.000 0.515 618 K N -1.186 119.173 120.400 -0.068 0.000 3.391 618 K HA -0.162 4.170 4.320 0.020 0.000 0.307 618 K C -0.234 176.447 176.600 0.134 0.000 1.304 618 K CA 0.537 56.869 56.287 0.075 0.000 0.904 618 K CB -2.671 29.853 32.500 0.040 0.000 1.293 618 K HN 0.391 nan 8.250 nan 0.000 0.470 619 C N 0.866 120.231 119.300 0.108 0.000 2.330 619 C HA 0.677 5.149 4.460 0.020 0.000 0.344 619 C C 0.347 175.449 174.990 0.186 0.000 1.273 619 C CA -0.962 58.117 59.018 0.102 0.000 1.879 619 C CB -0.325 27.437 27.740 0.036 0.000 2.376 619 C HN 0.359 nan 8.230 nan 0.000 0.534 620 I N 7.125 127.761 120.570 0.110 0.000 2.362 620 I HA 0.239 4.421 4.170 0.020 0.000 0.289 620 I C 1.398 177.594 176.117 0.131 0.000 0.994 620 I CA -0.383 60.987 61.300 0.117 0.000 1.158 620 I CB 1.002 38.996 38.000 -0.009 0.000 1.315 620 I HN 0.815 nan 8.210 nan 0.000 0.451 621 H N 7.202 126.350 119.070 0.130 0.000 2.293 621 H HA -0.062 4.509 4.556 0.026 0.000 0.300 621 H C 1.167 176.542 175.328 0.078 0.000 1.082 621 H CA 2.180 58.301 56.048 0.122 0.000 1.308 621 H CB 0.420 30.267 29.762 0.141 0.000 1.375 621 H HN 0.629 nan 8.280 nan 0.000 0.495 622 R N -1.079 119.629 120.500 0.347 0.000 3.603 622 R HA -0.180 4.172 4.340 0.020 0.000 0.479 622 R C -0.383 176.116 176.300 0.331 0.000 0.745 622 R CA 1.297 57.545 56.100 0.246 0.000 1.476 622 R CB -1.500 28.696 30.300 -0.174 0.000 2.147 622 R HN 0.361 nan 8.270 nan 0.000 0.447 623 D N 0.303 120.998 120.400 0.492 0.000 3.100 623 D HA 0.161 4.813 4.640 0.020 0.000 0.350 623 D C -1.242 174.996 176.300 -0.103 0.000 1.310 623 D CA -0.416 53.729 54.000 0.242 0.000 0.741 623 D CB 0.395 41.309 40.800 0.190 0.000 1.248 623 D HN 0.044 nan 8.370 nan 0.000 0.527 624 L N 1.646 122.756 121.223 -0.187 0.000 2.418 624 L HA 0.681 5.033 4.340 0.020 0.000 0.274 624 L C -0.455 176.378 176.870 -0.061 0.000 1.135 624 L CA 0.317 54.972 54.840 -0.308 0.000 0.870 624 L CB 0.360 42.408 42.059 -0.018 0.000 1.154 624 L HN 0.261 nan 8.230 nan 0.000 0.462 625 A N 3.902 126.621 122.820 -0.168 0.000 2.601 625 A HA 0.714 5.046 4.320 0.020 0.000 0.291 625 A C 0.458 178.000 177.584 -0.070 0.000 1.075 625 A CA -0.140 51.769 52.037 -0.214 0.000 0.671 625 A CB 0.467 18.912 19.000 -0.925 0.000 1.277 625 A HN 0.952 nan 8.150 nan 0.000 0.417 626 A N 0.346 123.196 122.820 0.051 0.000 2.019 626 A HA -0.109 4.223 4.320 0.020 0.000 0.219 626 A C 1.927 179.507 177.584 -0.005 0.000 1.164 626 A CA 1.879 53.948 52.037 0.054 0.000 0.644 626 A CB -0.621 18.450 19.000 0.117 0.000 0.805 626 A HN 1.011 nan 8.150 nan 0.000 0.449 627 R N -0.706 119.752 120.500 -0.070 0.000 2.152 627 R HA -0.031 4.320 4.340 0.020 0.000 0.232 627 R C 0.359 176.627 176.300 -0.054 0.000 1.117 627 R CA 1.518 57.576 56.100 -0.071 0.000 0.981 627 R CB -0.455 29.763 30.300 -0.137 0.000 0.870 627 R HN 0.305 nan 8.270 nan 0.000 0.451 628 N N 0.777 119.438 118.700 -0.065 0.000 2.295 628 N HA 0.133 4.885 4.740 0.020 0.000 0.221 628 N C -1.142 174.387 175.510 0.031 0.000 1.129 628 N CA 0.101 53.148 53.050 -0.005 0.000 0.836 628 N CB 1.338 39.827 38.487 0.004 0.000 1.040 628 N HN -0.020 nan 8.380 nan 0.000 0.494 629 V N 1.943 121.862 119.914 0.008 0.000 2.444 629 V HA 0.421 4.553 4.120 0.020 0.000 0.294 629 V C -0.043 176.039 176.094 -0.020 0.000 1.022 629 V CA -0.710 61.596 62.300 0.010 0.000 0.850 629 V CB 2.187 34.013 31.823 0.005 0.000 0.992 629 V HN -0.007 nan 8.190 nan 0.000 0.426 630 L N 4.945 126.152 121.223 -0.026 0.000 2.344 630 L HA 0.735 5.087 4.340 0.020 0.000 0.272 630 L C -0.609 176.189 176.870 -0.120 0.000 1.035 630 L CA -0.989 53.813 54.840 -0.062 0.000 0.807 630 L CB 2.011 44.042 42.059 -0.045 0.000 1.237 630 L HN 0.312 nan 8.230 nan 0.000 0.442 631 V N -0.018 119.793 119.914 -0.171 0.000 2.448 631 V HA 0.369 4.501 4.120 0.020 0.000 0.295 631 V C 0.416 176.388 176.094 -0.203 0.000 1.025 631 V CA -0.671 61.480 62.300 -0.247 0.000 0.859 631 V CB 1.631 33.172 31.823 -0.471 0.000 0.988 631 V HN 0.931 nan 8.190 nan 0.000 0.431 632 T N 0.393 114.841 114.554 -0.177 0.000 2.788 632 T HA 0.255 4.617 4.350 0.020 0.000 0.280 632 T C 1.031 175.661 174.700 -0.117 0.000 0.984 632 T CA -0.033 61.968 62.100 -0.165 0.000 0.972 632 T CB 1.211 70.011 68.868 -0.114 0.000 1.039 632 T HN 0.626 nan 8.240 nan 0.000 0.530 633 E N 0.256 120.398 120.200 -0.096 0.000 2.209 633 E HA -0.160 4.202 4.350 0.020 0.000 0.196 633 E C 1.114 177.708 176.600 -0.009 0.000 0.993 633 E CA 1.565 57.945 56.400 -0.034 0.000 0.819 633 E CB -0.479 29.217 29.700 -0.007 0.000 0.745 633 E HN 0.689 nan 8.360 nan 0.000 0.477 634 D N 0.204 120.591 120.400 -0.022 0.000 2.325 634 D HA 0.009 4.661 4.640 0.020 0.000 0.225 634 D C -0.228 176.064 176.300 -0.013 0.000 1.096 634 D CA 0.092 54.087 54.000 -0.009 0.000 0.844 634 D CB -0.046 40.747 40.800 -0.011 0.000 0.925 634 D HN 0.143 nan 8.370 nan 0.000 0.513 635 N N 0.219 118.899 118.700 -0.033 0.000 2.754 635 N HA -0.144 4.608 4.740 0.020 0.000 0.248 635 N C -0.677 174.773 175.510 -0.099 0.000 1.093 635 N CA 0.282 53.289 53.050 -0.072 0.000 0.699 635 N CB -1.650 36.851 38.487 0.024 0.000 1.016 635 N HN 0.119 nan 8.380 nan 0.000 0.552 636 V N 1.376 121.231 119.914 -0.098 0.000 2.407 636 V HA 0.341 4.473 4.120 0.020 0.000 0.278 636 V C 0.877 176.906 176.094 -0.109 0.000 1.037 636 V CA -0.537 61.715 62.300 -0.079 0.000 0.900 636 V CB 1.587 33.374 31.823 -0.060 0.000 0.983 636 V HN 0.098 nan 8.190 nan 0.000 0.459 637 M N 5.130 124.676 119.600 -0.089 0.000 2.185 637 M HA 0.428 4.920 4.480 0.020 0.000 0.357 637 M C -0.271 176.002 176.300 -0.045 0.000 1.260 637 M CA 0.193 55.441 55.300 -0.087 0.000 1.124 637 M CB 0.243 32.810 32.600 -0.055 0.000 1.600 637 M HN 0.522 nan 8.290 nan 0.000 0.467 638 K N 3.590 123.970 120.400 -0.033 0.000 2.507 638 K HA 0.568 4.900 4.320 0.020 0.000 0.252 638 K C -0.882 175.750 176.600 0.055 0.000 0.943 638 K CA -0.565 55.729 56.287 0.011 0.000 0.808 638 K CB 2.274 34.780 32.500 0.011 0.000 1.142 638 K HN 0.596 nan 8.250 nan 0.000 0.426 639 I N 2.778 123.401 120.570 0.089 0.000 2.556 639 I HA 0.106 4.288 4.170 0.020 0.000 0.284 639 I C 0.370 176.679 176.117 0.320 0.000 1.114 639 I CA 0.181 61.584 61.300 0.171 0.000 1.418 639 I CB 0.943 39.030 38.000 0.145 0.000 1.394 639 I HN 0.636 nan 8.210 nan 0.000 0.552 640 A N 3.793 126.784 122.820 0.285 0.000 2.350 640 A HA 0.579 4.911 4.320 0.020 0.000 0.318 640 A C 0.054 177.738 177.584 0.168 0.000 1.132 640 A CA -0.467 51.688 52.037 0.197 0.000 0.811 640 A CB 0.875 19.924 19.000 0.083 0.000 1.313 640 A HN 0.791 nan 8.150 nan 0.000 0.454 641 D N -1.176 119.152 120.400 -0.119 0.000 3.012 641 D HA -0.226 4.426 4.640 0.020 0.000 0.222 641 D C 0.337 176.385 176.300 -0.420 0.000 1.167 641 D CA 1.920 55.779 54.000 -0.234 0.000 0.854 641 D CB -1.931 38.828 40.800 -0.069 0.000 1.107 641 D HN 0.688 nan 8.370 nan 0.000 0.421 642 F N -1.645 118.125 119.950 -0.299 0.000 2.407 642 F HA 0.264 4.786 4.527 -0.008 0.000 0.299 642 F C 2.021 177.650 175.800 -0.285 0.000 1.097 642 F CA 0.786 58.512 58.000 -0.456 0.000 1.422 642 F CB -0.392 38.506 39.000 -0.170 0.000 1.067 642 F HN 0.017 nan 8.300 nan 0.000 0.539 643 G N 0.947 109.429 108.800 -0.531 0.000 3.393 643 G HA2 0.260 4.232 3.960 0.020 0.000 0.255 643 G HA3 0.260 4.232 3.960 0.020 0.000 0.255 643 G C -0.120 174.633 174.900 -0.246 0.000 1.097 643 G CA -0.244 44.688 45.100 -0.280 0.000 0.780 643 G HN 0.178 nan 8.290 nan 0.000 0.540 644 L N 2.101 123.165 121.223 -0.266 0.000 2.490 644 L HA 0.491 4.843 4.340 0.020 0.000 0.274 644 L C 0.795 177.580 176.870 -0.142 0.000 1.201 644 L CA -0.272 54.453 54.840 -0.192 0.000 0.869 644 L CB 0.757 42.708 42.059 -0.179 0.000 1.123 644 L HN 0.126 nan 8.230 nan 0.000 0.484 645 A N 4.372 127.125 122.820 -0.112 0.000 2.362 645 A HA 0.834 5.166 4.320 0.020 0.000 0.276 645 A C 0.116 177.653 177.584 -0.079 0.000 1.153 645 A CA 0.111 52.095 52.037 -0.089 0.000 0.813 645 A CB 0.145 19.101 19.000 -0.072 0.000 1.081 645 A HN 0.880 nan 8.150 nan 0.000 0.507 646 R N 2.313 122.765 120.500 -0.081 0.000 2.535 646 R HA 0.550 4.902 4.340 0.020 0.000 0.274 646 R C -1.458 174.805 176.300 -0.063 0.000 1.090 646 R CA -0.576 55.484 56.100 -0.067 0.000 0.930 646 R CB 0.890 31.141 30.300 -0.082 0.000 1.223 646 R HN 0.848 nan 8.270 nan 0.000 0.441 647 D N 2.893 123.287 120.400 -0.010 0.000 2.347 647 D HA 0.149 4.801 4.640 0.020 0.000 0.235 647 D C 1.546 177.864 176.300 0.031 0.000 1.149 647 D CA -0.375 53.648 54.000 0.037 0.000 0.850 647 D CB 0.957 41.853 40.800 0.161 0.000 1.061 647 D HN 0.595 nan 8.370 nan 0.000 0.487 648 I N 1.519 122.037 120.570 -0.088 0.000 2.286 648 I HA -0.158 4.024 4.170 0.020 0.000 0.248 648 I C 1.034 177.138 176.117 -0.023 0.000 1.115 648 I CA 1.033 62.282 61.300 -0.085 0.000 1.392 648 I CB -0.448 37.451 38.000 -0.169 0.000 1.065 648 I HN 0.318 nan 8.210 nan 0.000 0.418 649 H N -0.394 118.674 119.070 -0.003 0.000 2.612 649 H HA 0.096 4.666 4.556 0.023 0.000 0.285 649 H C 0.099 175.198 175.328 -0.382 0.000 1.066 649 H CA 0.266 56.221 56.048 -0.156 0.000 1.180 649 H CB -0.198 29.458 29.762 -0.177 0.000 1.312 649 H HN 0.568 nan 8.280 nan 0.000 0.606 650 H N -1.105 118.009 119.070 0.075 0.000 3.297 650 H HA 0.218 4.785 4.556 0.018 0.000 0.254 650 H C -0.189 175.157 175.328 0.031 0.000 1.192 650 H CA -0.275 55.797 56.048 0.040 0.000 1.058 650 H CB 0.743 30.527 29.762 0.037 0.000 1.777 650 H HN 0.166 nan 8.280 nan 0.000 0.696 651 I N 1.849 122.484 120.570 0.108 0.000 2.533 651 I HA -0.046 4.136 4.170 0.020 0.000 0.284 651 I C 0.156 176.346 176.117 0.122 0.000 1.109 651 I CA 0.045 61.429 61.300 0.139 0.000 1.412 651 I CB 0.521 38.658 38.000 0.228 0.000 1.396 651 I HN 0.233 nan 8.210 nan 0.000 0.543 652 D N 6.628 127.135 120.400 0.179 0.000 2.374 652 D HA 0.010 4.662 4.640 0.020 0.000 0.240 652 D C 0.704 177.207 176.300 0.339 0.000 1.229 652 D CA 0.003 54.131 54.000 0.212 0.000 0.895 652 D CB 0.465 41.373 40.800 0.180 0.000 1.046 652 D HN 0.263 nan 8.370 nan 0.000 0.498 653 Y N 2.661 123.051 120.300 0.150 0.000 2.403 653 Y HA -0.165 4.395 4.550 0.018 0.000 0.291 653 Y C 1.037 176.857 175.900 -0.133 0.000 1.143 653 Y CA 0.850 58.962 58.100 0.020 0.000 1.257 653 Y CB -0.519 37.945 38.460 0.006 0.000 0.984 653 Y HN 0.593 nan 8.280 nan 0.000 0.550 654 Y N -0.168 120.256 120.300 0.207 0.000 2.466 654 Y HA 0.112 4.674 4.550 0.020 0.000 0.272 654 Y C 1.219 177.169 175.900 0.085 0.000 1.169 654 Y CA -0.221 57.941 58.100 0.104 0.000 1.285 654 Y CB 0.027 38.534 38.460 0.078 0.000 1.078 654 Y HN -0.203 nan 8.280 nan 0.000 0.523 655 K N 1.835 122.362 120.400 0.211 0.000 2.298 655 K HA 0.163 4.495 4.320 0.020 0.000 0.280 655 K C -0.315 176.350 176.600 0.109 0.000 1.032 655 K CA -0.221 56.154 56.287 0.147 0.000 0.958 655 K CB 0.562 33.143 32.500 0.134 0.000 0.978 655 K HN 0.032 nan 8.250 nan 0.000 0.472 656 K N 1.181 121.636 120.400 0.091 0.000 2.132 656 K HA 0.198 4.530 4.320 0.020 0.000 0.241 656 K C 0.159 176.795 176.600 0.060 0.000 1.000 656 K CA -0.756 55.577 56.287 0.078 0.000 0.911 656 K CB 1.340 33.885 32.500 0.075 0.000 1.093 656 K HN 0.780 nan 8.250 nan 0.000 0.460 657 T N -2.790 111.795 114.554 0.052 0.000 2.810 657 T HA 0.169 4.530 4.350 0.020 0.000 0.277 657 T C 1.667 176.386 174.700 0.032 0.000 0.973 657 T CA 0.064 62.179 62.100 0.025 0.000 0.949 657 T CB 0.418 69.286 68.868 -0.001 0.000 1.075 657 T HN 0.727 nan 8.240 nan 0.000 0.537 658 T N 0.055 114.622 114.554 0.021 0.000 2.788 658 T HA -0.103 4.259 4.350 0.020 0.000 0.268 658 T C 1.845 176.565 174.700 0.034 0.000 1.044 658 T CA 1.741 63.856 62.100 0.025 0.000 1.139 658 T CB -0.900 67.979 68.868 0.018 0.000 0.867 658 T HN 0.633 nan 8.240 nan 0.000 0.454 659 N N 0.502 119.225 118.700 0.038 0.000 2.571 659 N HA 0.186 4.938 4.740 0.020 0.000 0.189 659 N C 1.195 176.743 175.510 0.064 0.000 1.154 659 N CA 1.145 54.225 53.050 0.051 0.000 0.907 659 N CB -0.240 38.283 38.487 0.060 0.000 0.977 659 N HN 0.652 nan 8.380 nan 0.000 0.449 660 G N 0.117 108.954 108.800 0.063 0.000 2.142 660 G HA2 -0.266 3.706 3.960 0.020 0.000 0.225 660 G HA3 -0.266 3.706 3.960 0.020 0.000 0.225 660 G C -0.118 174.838 174.900 0.092 0.000 1.015 660 G CA -0.098 45.044 45.100 0.070 0.000 0.716 660 G HN 0.378 nan 8.290 nan 0.000 0.508 661 R N -1.114 119.453 120.500 0.113 0.000 2.758 661 R HA 0.728 5.080 4.340 0.020 0.000 0.265 661 R C 0.037 176.438 176.300 0.169 0.000 1.016 661 R CA -0.953 55.251 56.100 0.173 0.000 1.040 661 R CB 1.203 31.670 30.300 0.277 0.000 1.152 661 R HN 0.150 nan 8.270 nan 0.000 0.503 662 L N 2.989 124.338 121.223 0.210 0.000 2.264 662 L HA 0.276 4.628 4.340 0.020 0.000 0.287 662 L C -1.739 175.307 176.870 0.292 0.000 1.039 662 L CA -1.811 53.124 54.840 0.159 0.000 0.829 662 L CB 1.564 43.647 42.059 0.041 0.000 1.211 662 L HN 0.309 nan 8.230 nan 0.000 0.427 663 P HA -0.202 nan 4.420 nan 0.000 0.218 663 P C 1.660 179.140 177.300 0.299 0.000 1.146 663 P CA 0.948 64.183 63.100 0.224 0.000 0.813 663 P CB 0.094 31.838 31.700 0.073 0.000 0.778 664 V N -2.380 117.588 119.914 0.091 0.000 2.828 664 V HA -0.193 3.939 4.120 0.020 0.000 0.260 664 V C 1.742 177.842 176.094 0.010 0.000 1.101 664 V CA 1.519 63.766 62.300 -0.089 0.000 1.123 664 V CB -1.438 30.161 31.823 -0.374 0.000 0.704 664 V HN 0.093 nan 8.190 nan 0.000 0.493 665 K N -0.857 119.636 120.400 0.154 0.000 2.555 665 K HA 0.014 4.346 4.320 0.020 0.000 0.193 665 K C 1.529 178.098 176.600 -0.051 0.000 1.032 665 K CA 1.082 57.373 56.287 0.007 0.000 1.004 665 K CB -0.103 32.313 32.500 -0.140 0.000 0.804 665 K HN 0.672 nan 8.250 nan 0.000 0.496 666 W N 0.142 121.505 121.300 0.105 0.000 3.103 666 W HA 0.244 4.917 4.660 0.021 0.000 0.325 666 W C 0.069 176.731 176.519 0.239 0.000 1.170 666 W CA -0.444 57.023 57.345 0.204 0.000 1.712 666 W CB 0.323 29.887 29.460 0.173 0.000 1.068 666 W HN -0.018 nan 8.180 nan 0.000 0.592 667 M N 0.922 120.659 119.600 0.228 0.000 2.217 667 M HA 0.325 4.817 4.480 0.020 0.000 0.354 667 M C 0.673 176.665 176.300 -0.513 0.000 1.225 667 M CA -0.106 55.166 55.300 -0.045 0.000 1.137 667 M CB 0.962 33.463 32.600 -0.164 0.000 1.576 667 M HN -0.259 nan 8.290 nan 0.000 0.461 668 A N 4.622 127.023 122.820 -0.697 0.000 2.425 668 A HA 0.261 4.593 4.320 0.020 0.000 0.242 668 A C -1.798 175.160 177.584 -1.043 0.000 1.077 668 A CA -1.198 50.031 52.037 -1.346 0.000 0.781 668 A CB -0.386 18.253 19.000 -0.602 0.000 1.020 668 A HN 0.624 nan 8.150 nan 0.000 0.494 669 P HA -0.206 nan 4.420 nan 0.000 0.216 669 P C 1.350 178.387 177.300 -0.439 0.000 1.150 669 P CA 1.645 64.306 63.100 -0.731 0.000 0.837 669 P CB 0.118 31.610 31.700 -0.347 0.000 0.786 670 E N 0.007 120.014 120.200 -0.322 0.000 2.204 670 E HA -0.126 4.236 4.350 0.020 0.000 0.194 670 E C 1.777 178.208 176.600 -0.282 0.000 0.989 670 E CA 1.556 57.841 56.400 -0.192 0.000 0.824 670 E CB -1.014 28.609 29.700 -0.129 0.000 0.756 670 E HN 0.160 nan 8.360 nan 0.000 0.477 671 A N 1.459 124.003 122.820 -0.461 0.000 1.898 671 A HA 0.027 4.359 4.320 0.020 0.000 0.214 671 A C 2.230 179.538 177.584 -0.461 0.000 1.183 671 A CA 1.020 52.637 52.037 -0.700 0.000 0.622 671 A CB -0.551 17.847 19.000 -1.003 0.000 0.824 671 A HN 0.259 nan 8.150 nan 0.000 0.444 672 L N -1.352 119.588 121.223 -0.471 0.000 1.988 672 L HA -0.022 4.330 4.340 0.020 0.000 0.207 672 L C 2.138 178.844 176.870 -0.273 0.000 1.071 672 L CA 2.117 56.700 54.840 -0.428 0.000 0.744 672 L CB -0.664 40.905 42.059 -0.818 0.000 0.893 672 L HN 0.319 nan 8.230 nan 0.000 0.433 673 F N -0.209 119.619 119.950 -0.203 0.000 2.234 673 F HA -0.022 4.518 4.527 0.021 0.000 0.296 673 F C 1.926 177.652 175.800 -0.124 0.000 1.089 673 F CA 0.899 58.779 58.000 -0.200 0.000 1.343 673 F CB -0.661 38.201 39.000 -0.230 0.000 1.040 673 F HN 0.183 nan 8.300 nan 0.000 0.498 674 D N -0.616 119.817 120.400 0.056 0.000 2.433 674 D HA 0.124 4.776 4.640 0.020 0.000 0.211 674 D C 0.451 176.763 176.300 0.020 0.000 1.114 674 D CA 0.021 54.037 54.000 0.027 0.000 0.837 674 D CB 0.104 40.908 40.800 0.007 0.000 0.984 674 D HN 0.071 nan 8.370 nan 0.000 0.505 675 R N 0.196 120.688 120.500 -0.012 0.000 3.641 675 R HA -0.172 4.180 4.340 0.020 0.000 0.286 675 R C -0.394 175.910 176.300 0.008 0.000 1.153 675 R CA 0.464 56.585 56.100 0.035 0.000 0.775 675 R CB -2.167 28.244 30.300 0.186 0.000 1.215 675 R HN 0.279 nan 8.270 nan 0.000 0.474 676 I N 1.028 121.517 120.570 -0.136 0.000 2.328 676 I HA 0.234 4.416 4.170 0.020 0.000 0.287 676 I C -0.053 175.945 176.117 -0.199 0.000 1.012 676 I CA -0.655 60.599 61.300 -0.076 0.000 1.195 676 I CB 0.609 38.576 38.000 -0.055 0.000 1.350 676 I HN -0.066 nan 8.210 nan 0.000 0.464 677 Y N 4.714 124.999 120.300 -0.025 0.000 2.341 677 Y HA 0.575 5.139 4.550 0.023 0.000 0.337 677 Y C 0.762 176.634 175.900 -0.046 0.000 1.014 677 Y CA -0.386 57.702 58.100 -0.021 0.000 1.111 677 Y CB 1.960 40.410 38.460 -0.017 0.000 1.194 677 Y HN 0.589 nan 8.280 nan 0.000 0.462 678 T N -2.848 111.761 114.554 0.091 0.000 2.754 678 T HA 0.245 4.607 4.350 0.020 0.000 0.296 678 T C 0.344 175.046 174.700 0.002 0.000 1.205 678 T CA -0.824 61.258 62.100 -0.030 0.000 1.009 678 T CB 1.131 70.001 68.868 0.004 0.000 1.368 678 T HN 0.616 nan 8.240 nan 0.000 0.509 679 H N -0.147 119.013 119.070 0.150 0.000 2.457 679 H HA 0.023 4.584 4.556 0.009 0.000 0.294 679 H C 2.055 177.476 175.328 0.156 0.000 1.064 679 H CA 1.592 57.758 56.048 0.196 0.000 1.330 679 H CB -0.011 29.847 29.762 0.160 0.000 1.395 679 H HN 0.571 nan 8.280 nan 0.000 0.541 680 Q N 0.490 120.402 119.800 0.187 0.000 2.079 680 Q HA -0.104 4.248 4.340 0.020 0.000 0.200 680 Q C 2.570 178.673 176.000 0.172 0.000 0.974 680 Q CA 1.918 57.797 55.803 0.125 0.000 0.840 680 Q CB 0.066 28.859 28.738 0.092 0.000 0.898 680 Q HN 0.470 nan 8.270 nan 0.000 0.430 681 S N 0.036 115.832 115.700 0.160 0.000 2.428 681 S HA -0.117 4.365 4.470 0.020 0.000 0.230 681 S C 1.225 176.015 174.600 0.317 0.000 1.014 681 S CA 1.093 59.395 58.200 0.170 0.000 0.957 681 S CB -0.096 63.107 63.200 0.006 0.000 0.784 681 S HN 0.206 nan 8.310 nan 0.000 0.499 682 D N 1.463 122.078 120.400 0.358 0.000 2.178 682 D HA 0.029 4.681 4.640 0.020 0.000 0.202 682 D C 1.983 178.608 176.300 0.542 0.000 0.974 682 D CA 0.559 54.855 54.000 0.494 0.000 0.841 682 D CB -0.304 40.861 40.800 0.609 0.000 0.953 682 D HN 0.299 nan 8.370 nan 0.000 0.478 683 V N 0.743 120.810 119.914 0.255 0.000 2.358 683 V HA -0.176 3.956 4.120 0.020 0.000 0.246 683 V C 2.150 178.426 176.094 0.304 0.000 1.047 683 V CA 1.162 63.462 62.300 0.000 0.000 1.035 683 V CB -0.383 31.277 31.823 -0.272 0.000 0.658 683 V HN 0.403 nan 8.190 nan 0.000 0.452 684 W N 1.227 122.651 121.300 0.207 0.000 2.333 684 W HA -0.234 4.437 4.660 0.018 0.000 0.316 684 W C 2.511 179.279 176.519 0.415 0.000 1.215 684 W CA 2.275 59.818 57.345 0.330 0.000 1.278 684 W CB -0.774 28.844 29.460 0.263 0.000 1.154 684 W HN 0.333 nan 8.180 nan 0.000 0.486 685 S N 0.874 117.022 115.700 0.746 0.000 2.374 685 S HA -0.269 4.213 4.470 0.020 0.000 0.227 685 S C 1.582 176.515 174.600 0.555 0.000 1.037 685 S CA 1.778 60.378 58.200 0.666 0.000 1.024 685 S CB -1.169 62.372 63.200 0.569 0.000 0.861 685 S HN 0.338 nan 8.310 nan 0.000 0.456 686 F N 2.594 122.773 119.950 0.381 0.000 2.216 686 F HA -0.009 4.532 4.527 0.023 0.000 0.300 686 F C 2.211 178.123 175.800 0.186 0.000 1.085 686 F CA 1.028 59.215 58.000 0.312 0.000 1.326 686 F CB -0.934 38.302 39.000 0.393 0.000 1.027 686 F HN 0.204 nan 8.300 nan 0.000 0.497 687 G N -0.132 108.677 108.800 0.015 0.000 2.418 687 G HA2 -0.205 3.767 3.960 0.020 0.000 0.217 687 G HA3 -0.205 3.767 3.960 0.020 0.000 0.217 687 G C 1.737 176.626 174.900 -0.019 0.000 1.158 687 G CA 1.198 46.071 45.100 -0.377 0.000 0.771 687 G HN 0.328 nan 8.290 nan 0.000 0.545 688 V N 0.831 120.963 119.914 0.363 0.000 2.358 688 V HA -0.112 4.020 4.120 0.020 0.000 0.246 688 V C 2.679 178.946 176.094 0.290 0.000 1.047 688 V CA 1.560 64.042 62.300 0.304 0.000 1.035 688 V CB -0.515 31.287 31.823 -0.035 0.000 0.658 688 V HN 0.379 nan 8.190 nan 0.000 0.452 689 L N -0.671 120.713 121.223 0.269 0.000 2.042 689 L HA -0.187 4.165 4.340 0.020 0.000 0.210 689 L C 2.365 179.241 176.870 0.010 0.000 1.076 689 L CA 1.599 56.563 54.840 0.206 0.000 0.749 689 L CB -0.183 41.962 42.059 0.145 0.000 0.893 689 L HN 0.255 nan 8.230 nan 0.000 0.432 690 L N -1.592 119.516 121.223 -0.193 0.000 2.012 690 L HA -0.289 4.063 4.340 0.020 0.000 0.210 690 L C 2.350 179.298 176.870 0.130 0.000 1.073 690 L CA 1.978 56.733 54.840 -0.141 0.000 0.748 690 L CB -0.702 41.238 42.059 -0.198 0.000 0.891 690 L HN 0.503 nan 8.230 nan 0.000 0.431 691 W N 1.303 122.625 121.300 0.037 0.000 2.338 691 W HA -0.222 4.450 4.660 0.019 0.000 0.304 691 W C 2.451 179.009 176.519 0.066 0.000 1.212 691 W CA 1.819 59.239 57.345 0.125 0.000 1.264 691 W CB -0.009 29.558 29.460 0.177 0.000 1.142 691 W HN 0.109 nan 8.180 nan 0.000 0.512 692 E N -0.012 120.394 120.200 0.343 0.000 2.110 692 E HA -0.257 4.105 4.350 0.020 0.000 0.193 692 E C 2.102 178.660 176.600 -0.071 0.000 0.988 692 E CA 1.782 58.297 56.400 0.191 0.000 0.804 692 E CB -0.489 29.396 29.700 0.310 0.000 0.745 692 E HN 0.394 nan 8.360 nan 0.000 0.458 693 I N 0.224 120.684 120.570 -0.183 0.000 2.179 693 I HA -0.244 3.938 4.170 0.020 0.000 0.242 693 I C 1.731 177.510 176.117 -0.564 0.000 1.088 693 I CA 1.125 62.174 61.300 -0.419 0.000 1.357 693 I CB -0.165 37.430 38.000 -0.675 0.000 1.051 693 I HN 0.040 nan 8.210 nan 0.000 0.409 694 F N 0.472 120.336 119.950 -0.144 0.000 2.748 694 F HA -0.063 4.476 4.527 0.020 0.000 0.299 694 F C 2.290 177.909 175.800 -0.301 0.000 1.154 694 F CA 0.932 58.816 58.000 -0.193 0.000 1.446 694 F CB -0.862 38.035 39.000 -0.172 0.000 1.112 694 F HN 0.129 nan 8.300 nan 0.000 0.584 695 T N -3.269 111.082 114.554 -0.338 0.000 3.092 695 T HA 0.259 4.620 4.350 0.020 0.000 0.258 695 T C 0.658 175.221 174.700 -0.228 0.000 1.031 695 T CA -0.177 61.678 62.100 -0.408 0.000 0.925 695 T CB -0.574 67.795 68.868 -0.831 0.000 1.036 695 T HN 0.156 nan 8.240 nan 0.000 0.544 696 L N 1.049 122.168 121.223 -0.173 0.000 3.677 696 L HA -0.187 4.165 4.340 0.020 0.000 0.464 696 L C 1.165 177.999 176.870 -0.059 0.000 1.278 696 L CA 0.525 55.302 54.840 -0.105 0.000 0.806 696 L CB -2.183 39.825 42.059 -0.085 0.000 1.610 696 L HN 0.748 nan 8.230 nan 0.000 0.867 697 G N -1.102 107.678 108.800 -0.033 0.000 2.130 697 G HA2 -0.102 3.870 3.960 0.020 0.000 0.216 697 G HA3 -0.102 3.870 3.960 0.020 0.000 0.216 697 G C 0.539 175.482 174.900 0.071 0.000 0.999 697 G CA 0.026 45.152 45.100 0.043 0.000 0.686 697 G HN 1.109 nan 8.290 nan 0.000 0.515 698 G N -0.235 108.573 108.800 0.015 0.000 2.544 698 G HA2 0.497 4.469 3.960 0.020 0.000 0.242 698 G HA3 0.497 4.469 3.960 0.020 0.000 0.242 698 G C 0.409 175.521 174.900 0.354 0.000 1.247 698 G CA 0.851 45.995 45.100 0.072 0.000 0.840 698 G HN 1.249 nan 8.290 nan 0.000 0.578 699 S N 2.100 118.006 115.700 0.343 0.000 2.422 699 S HA 0.504 4.986 4.470 0.020 0.000 0.298 699 S C -2.221 172.499 174.600 0.199 0.000 1.118 699 S CA -1.450 56.927 58.200 0.295 0.000 1.083 699 S CB 0.864 64.182 63.200 0.197 0.000 0.971 699 S HN 0.325 nan 8.310 nan 0.000 0.478 700 P HA 0.138 nan 4.420 nan 0.000 0.268 700 P C -0.862 176.196 177.300 -0.403 0.000 1.205 700 P CA 0.113 62.768 63.100 -0.742 0.000 0.771 700 P CB -0.129 30.959 31.700 -1.021 0.000 0.858 701 Y N 0.067 120.155 120.300 -0.354 0.000 2.981 701 Y HA -0.181 4.381 4.550 0.019 0.000 0.204 701 Y C -1.820 174.011 175.900 -0.114 0.000 1.265 701 Y CA -0.376 57.593 58.100 -0.219 0.000 0.941 701 Y CB -2.659 35.644 38.460 -0.261 0.000 1.254 701 Y HN 0.412 nan 8.280 nan 0.000 0.469 702 P HA 0.279 nan 4.420 nan 0.000 0.268 702 P C 1.117 178.447 177.300 0.050 0.000 1.204 702 P CA 1.593 64.733 63.100 0.066 0.000 0.768 702 P CB 1.033 32.779 31.700 0.076 0.000 0.842 703 G N 1.358 110.181 108.800 0.038 0.000 2.184 703 G HA2 -0.218 3.754 3.960 0.020 0.000 0.264 703 G HA3 -0.218 3.754 3.960 0.020 0.000 0.264 703 G C 0.019 174.915 174.900 -0.007 0.000 0.975 703 G CA -0.093 45.019 45.100 0.019 0.000 0.642 703 G HN 0.522 nan 8.290 nan 0.000 0.536 704 V N 3.432 123.336 119.914 -0.018 0.000 2.364 704 V HA 0.484 4.615 4.120 0.020 0.000 0.272 704 V C -0.997 175.027 176.094 -0.117 0.000 1.036 704 V CA -1.181 61.069 62.300 -0.084 0.000 0.880 704 V CB 1.480 33.223 31.823 -0.133 0.000 0.991 704 V HN 0.280 nan 8.190 nan 0.000 0.460 705 P HA 0.280 nan 4.420 nan 0.000 0.278 705 P C 1.136 178.262 177.300 -0.291 0.000 1.258 705 P CA -0.306 62.709 63.100 -0.142 0.000 0.811 705 P CB 1.714 33.373 31.700 -0.068 0.000 1.063 706 V N 1.093 120.765 119.914 -0.404 0.000 2.233 706 V HA -0.364 3.768 4.120 0.020 0.000 0.252 706 V C 3.090 178.587 176.094 -0.995 0.000 1.063 706 V CA 3.399 65.226 62.300 -0.789 0.000 1.032 706 V CB -2.186 28.964 31.823 -1.121 0.000 0.645 706 V HN 0.764 nan 8.190 nan 0.000 0.446 707 E N -0.370 119.484 120.200 -0.577 0.000 2.130 707 E HA -0.313 4.049 4.350 0.020 0.000 0.196 707 E C 1.987 178.452 176.600 -0.225 0.000 0.998 707 E CA 1.649 57.849 56.400 -0.334 0.000 0.806 707 E CB -0.535 29.137 29.700 -0.045 0.000 0.738 707 E HN 0.757 nan 8.360 nan 0.000 0.459 708 E N -0.445 119.618 120.200 -0.228 0.000 2.152 708 E HA -0.042 4.320 4.350 0.020 0.000 0.192 708 E C 2.251 178.709 176.600 -0.237 0.000 0.983 708 E CA 0.973 57.266 56.400 -0.179 0.000 0.818 708 E CB -0.326 29.274 29.700 -0.167 0.000 0.758 708 E HN 0.487 nan 8.360 nan 0.000 0.467 709 L N 0.600 121.607 121.223 -0.359 0.000 2.046 709 L HA -0.139 4.213 4.340 0.020 0.000 0.208 709 L C 2.076 178.882 176.870 -0.107 0.000 1.077 709 L CA 1.475 56.067 54.840 -0.412 0.000 0.747 709 L CB -0.551 41.211 42.059 -0.496 0.000 0.896 709 L HN -0.096 nan 8.230 nan 0.000 0.432 710 F N 0.616 120.509 119.950 -0.096 0.000 2.126 710 F HA -0.226 4.312 4.527 0.019 0.000 0.299 710 F C 2.626 178.484 175.800 0.096 0.000 1.096 710 F CA 1.659 59.733 58.000 0.124 0.000 1.255 710 F CB -1.248 37.854 39.000 0.170 0.000 0.997 710 F HN 0.228 nan 8.300 nan 0.000 0.479 711 K N 0.532 121.041 120.400 0.182 0.000 2.057 711 K HA -0.153 4.179 4.320 0.020 0.000 0.207 711 K C 2.182 178.795 176.600 0.022 0.000 1.049 711 K CA 1.074 57.399 56.287 0.064 0.000 0.931 711 K CB -0.283 32.224 32.500 0.010 0.000 0.714 711 K HN 0.221 nan 8.250 nan 0.000 0.440 712 L N 0.918 122.106 121.223 -0.058 0.000 2.012 712 L HA -0.228 4.124 4.340 0.020 0.000 0.210 712 L C 2.467 179.364 176.870 0.044 0.000 1.073 712 L CA 1.201 55.983 54.840 -0.098 0.000 0.748 712 L CB -0.456 41.386 42.059 -0.361 0.000 0.891 712 L HN 0.254 nan 8.230 nan 0.000 0.431 713 L N -0.562 120.708 121.223 0.078 0.000 2.017 713 L HA -0.208 4.144 4.340 0.020 0.000 0.208 713 L C 2.752 179.742 176.870 0.200 0.000 1.073 713 L CA 1.104 56.051 54.840 0.179 0.000 0.745 713 L CB -0.526 41.657 42.059 0.207 0.000 0.894 713 L HN 0.193 nan 8.230 nan 0.000 0.432 714 K N 0.463 120.959 120.400 0.160 0.000 2.152 714 K HA -0.170 4.162 4.320 0.020 0.000 0.206 714 K C 1.673 178.292 176.600 0.032 0.000 1.048 714 K CA 1.311 57.608 56.287 0.017 0.000 0.933 714 K CB -0.271 32.176 32.500 -0.089 0.000 0.721 714 K HN 0.479 nan 8.250 nan 0.000 0.447 715 E N -0.496 119.739 120.200 0.058 0.000 2.489 715 E HA 0.072 4.434 4.350 0.020 0.000 0.193 715 E C 0.585 177.238 176.600 0.088 0.000 1.057 715 E CA 0.250 56.686 56.400 0.059 0.000 0.866 715 E CB 0.170 29.902 29.700 0.053 0.000 0.916 715 E HN 0.404 nan 8.360 nan 0.000 0.500 716 G N 2.281 111.149 108.800 0.113 0.000 2.160 716 G HA2 -0.321 3.651 3.960 0.020 0.000 0.251 716 G HA3 -0.321 3.651 3.960 0.020 0.000 0.251 716 G C 0.045 175.022 174.900 0.128 0.000 1.008 716 G CA 0.301 45.474 45.100 0.122 0.000 0.724 716 G HN 0.520 nan 8.290 nan 0.000 0.514 717 H N 0.806 119.906 119.070 0.049 0.000 2.815 717 H HA 0.475 5.043 4.556 0.019 0.000 0.350 717 H C 0.087 175.423 175.328 0.013 0.000 1.080 717 H CA 0.288 56.358 56.048 0.037 0.000 1.433 717 H CB 0.513 30.294 29.762 0.032 0.000 1.432 717 H HN 0.191 nan 8.280 nan 0.000 0.592 718 R N 4.737 124.927 120.500 -0.517 0.000 2.628 718 R HA 0.233 4.585 4.340 0.020 0.000 0.288 718 R C 0.068 176.060 176.300 -0.513 0.000 0.980 718 R CA -0.915 54.947 56.100 -0.397 0.000 0.891 718 R CB 1.746 31.970 30.300 -0.128 0.000 1.188 718 R HN 0.704 nan 8.270 nan 0.000 0.450 719 M N 1.555 120.898 119.600 -0.428 0.000 2.245 719 M HA 0.022 4.514 4.480 0.020 0.000 0.312 719 M C 0.037 176.399 176.300 0.103 0.000 1.070 719 M CA 0.545 55.694 55.300 -0.252 0.000 1.162 719 M CB 0.267 32.481 32.600 -0.642 0.000 1.448 719 M HN 0.300 nan 8.290 nan 0.000 0.446 720 D N 1.430 121.909 120.400 0.131 0.000 2.358 720 D HA 0.144 4.796 4.640 0.020 0.000 0.244 720 D C -0.187 176.142 176.300 0.047 0.000 1.163 720 D CA -0.199 53.858 54.000 0.095 0.000 0.945 720 D CB 0.518 41.345 40.800 0.045 0.000 1.152 720 D HN 0.333 nan 8.370 nan 0.000 0.451 721 K N 1.178 121.280 120.400 -0.497 0.000 2.416 721 K HA 0.175 4.507 4.320 0.020 0.000 0.283 721 K C -2.340 174.094 176.600 -0.276 0.000 1.037 721 K CA -1.167 54.650 56.287 -0.784 0.000 0.995 721 K CB 0.222 32.011 32.500 -1.185 0.000 0.938 721 K HN 0.094 nan 8.250 nan 0.000 0.475 722 P HA -0.032 nan 4.420 nan 0.000 0.269 722 P C -0.850 176.349 177.300 -0.168 0.000 1.209 722 P CA -0.299 62.679 63.100 -0.204 0.000 0.776 722 P CB 0.941 32.464 31.700 -0.294 0.000 0.876 723 S N 1.941 117.561 115.700 -0.133 0.000 2.593 723 S HA 0.115 4.597 4.470 0.020 0.000 0.269 723 S C 0.363 174.907 174.600 -0.093 0.000 1.334 723 S CA -0.487 57.650 58.200 -0.105 0.000 1.015 723 S CB -0.220 62.933 63.200 -0.078 0.000 0.912 723 S HN 0.551 nan 8.310 nan 0.000 0.541 724 N N -1.077 117.575 118.700 -0.080 0.000 2.756 724 N HA -0.166 4.586 4.740 0.020 0.000 0.248 724 N C -0.621 174.844 175.510 -0.076 0.000 1.062 724 N CA 0.992 54.007 53.050 -0.060 0.000 0.696 724 N CB -2.086 36.382 38.487 -0.032 0.000 0.946 724 N HN 0.836 nan 8.380 nan 0.000 0.548 725 C N 0.579 119.793 119.300 -0.143 0.000 2.701 725 C HA 0.556 5.028 4.460 0.020 0.000 0.336 725 C C 0.726 175.582 174.990 -0.224 0.000 1.123 725 C CA 0.066 58.923 59.018 -0.269 0.000 1.326 725 C CB 0.979 28.561 27.740 -0.264 0.000 1.833 725 C HN 0.509 nan 8.230 nan 0.000 0.473 726 T N 2.956 117.358 114.554 -0.253 0.000 2.860 726 T HA 0.202 4.564 4.350 0.020 0.000 0.299 726 T C 1.169 175.811 174.700 -0.097 0.000 1.045 726 T CA -0.163 61.846 62.100 -0.152 0.000 1.071 726 T CB 0.610 69.396 68.868 -0.136 0.000 0.985 726 T HN 0.761 nan 8.240 nan 0.000 0.537 727 N N 0.539 119.211 118.700 -0.046 0.000 2.223 727 N HA -0.133 4.619 4.740 0.020 0.000 0.185 727 N C 1.747 177.263 175.510 0.010 0.000 1.016 727 N CA 1.223 54.286 53.050 0.022 0.000 0.863 727 N CB -0.238 38.259 38.487 0.016 0.000 0.983 727 N HN 0.867 nan 8.380 nan 0.000 0.429 728 E N 1.071 121.247 120.200 -0.041 0.000 2.051 728 E HA -0.105 4.257 4.350 0.020 0.000 0.192 728 E C 1.981 178.531 176.600 -0.084 0.000 0.991 728 E CA 0.732 57.098 56.400 -0.056 0.000 0.799 728 E CB 0.002 29.668 29.700 -0.056 0.000 0.748 728 E HN 0.256 nan 8.360 nan 0.000 0.449 729 L N 0.012 121.154 121.223 -0.134 0.000 2.217 729 L HA -0.139 4.213 4.340 0.020 0.000 0.211 729 L C 2.418 179.204 176.870 -0.139 0.000 1.107 729 L CA 0.724 55.447 54.840 -0.195 0.000 0.783 729 L CB -0.339 41.448 42.059 -0.454 0.000 0.919 729 L HN 0.279 nan 8.230 nan 0.000 0.442 730 Y N 0.305 120.478 120.300 -0.213 0.000 2.263 730 Y HA -0.239 4.323 4.550 0.020 0.000 0.292 730 Y C 2.536 178.332 175.900 -0.174 0.000 1.130 730 Y CA 1.435 59.433 58.100 -0.169 0.000 1.179 730 Y CB -0.124 38.271 38.460 -0.108 0.000 0.998 730 Y HN 0.088 nan 8.280 nan 0.000 0.532 731 M N -0.437 119.038 119.600 -0.208 0.000 2.117 731 M HA -0.250 4.242 4.480 0.020 0.000 0.262 731 M C 2.377 178.504 176.300 -0.289 0.000 1.065 731 M CA 2.277 57.420 55.300 -0.262 0.000 1.114 731 M CB -0.251 32.276 32.600 -0.123 0.000 1.361 731 M HN 0.494 nan 8.290 nan 0.000 0.408 732 M N 0.325 119.790 119.600 -0.225 0.000 2.080 732 M HA -0.270 4.222 4.480 0.020 0.000 0.260 732 M C 2.066 178.143 176.300 -0.373 0.000 1.068 732 M CA 1.985 57.162 55.300 -0.204 0.000 1.109 732 M CB -0.147 32.391 32.600 -0.103 0.000 1.342 732 M HN 0.391 nan 8.290 nan 0.000 0.405 733 M N -0.305 118.976 119.600 -0.532 0.000 2.080 733 M HA -0.229 4.263 4.480 0.020 0.000 0.260 733 M C 2.116 177.621 176.300 -1.325 0.000 1.068 733 M CA 1.611 56.297 55.300 -1.023 0.000 1.109 733 M CB -0.476 31.516 32.600 -1.012 0.000 1.342 733 M HN 0.215 nan 8.290 nan 0.000 0.405 734 R N 0.465 120.426 120.500 -0.897 0.000 2.120 734 R HA -0.111 4.241 4.340 0.020 0.000 0.234 734 R C 1.515 177.615 176.300 -0.333 0.000 1.123 734 R CA 1.263 57.043 56.100 -0.534 0.000 0.975 734 R CB -1.129 28.875 30.300 -0.494 0.000 0.866 734 R HN 0.453 nan 8.270 nan 0.000 0.446 735 D N 0.003 120.220 120.400 -0.304 0.000 2.144 735 D HA -0.085 4.566 4.640 0.020 0.000 0.200 735 D C 1.857 178.092 176.300 -0.108 0.000 0.978 735 D CA 0.788 54.713 54.000 -0.126 0.000 0.833 735 D CB -0.328 40.414 40.800 -0.098 0.000 0.961 735 D HN 0.137 nan 8.370 nan 0.000 0.470 736 C N 0.271 119.398 119.300 -0.289 0.000 2.432 736 C HA -0.107 4.365 4.460 0.020 0.000 0.280 736 C C 1.529 176.432 174.990 -0.145 0.000 1.353 736 C CA -0.074 58.799 59.018 -0.241 0.000 1.766 736 C CB -0.885 26.622 27.740 -0.387 0.000 1.924 736 C HN 0.435 nan 8.230 nan 0.000 0.509 737 W N 0.246 121.344 121.300 -0.336 0.000 3.269 737 W HA 0.298 4.969 4.660 0.018 0.000 0.413 737 W C 0.745 177.205 176.519 -0.099 0.000 1.057 737 W CA -0.981 55.981 57.345 -0.639 0.000 1.953 737 W CB -1.803 27.069 29.460 -0.980 0.000 1.053 737 W HN 0.508 nan 8.180 nan 0.000 0.753 738 H N 0.227 119.410 119.070 0.189 0.000 2.964 738 H HA 0.238 4.806 4.556 0.020 0.000 0.328 738 H C 1.593 177.109 175.328 0.314 0.000 1.030 738 H CA 0.705 56.867 56.048 0.190 0.000 1.445 738 H CB 1.440 31.264 29.762 0.104 0.000 1.449 738 H HN 0.098 nan 8.280 nan 0.000 0.581 739 A N 4.503 127.565 122.820 0.403 0.000 1.940 739 A HA -0.090 4.242 4.320 0.020 0.000 0.219 739 A C 0.710 178.496 177.584 0.337 0.000 1.176 739 A CA 1.204 53.460 52.037 0.364 0.000 0.631 739 A CB -0.182 18.953 19.000 0.226 0.000 0.814 739 A HN 0.423 nan 8.150 nan 0.000 0.446 740 V N 0.885 121.062 119.914 0.439 0.000 2.389 740 V HA 0.137 4.269 4.120 0.020 0.000 0.264 740 V C -1.567 174.578 176.094 0.085 0.000 1.049 740 V CA -0.925 61.473 62.300 0.163 0.000 0.932 740 V CB 0.926 32.763 31.823 0.023 0.000 1.011 740 V HN 0.219 nan 8.190 nan 0.000 0.475 741 P HA -0.184 nan 4.420 nan 0.000 0.216 741 P C 1.869 179.182 177.300 0.022 0.000 1.150 741 P CA 1.786 64.931 63.100 0.076 0.000 0.843 741 P CB 0.140 31.872 31.700 0.053 0.000 0.787 742 S N -1.545 114.146 115.700 -0.015 0.000 2.474 742 S HA -0.139 4.342 4.470 0.020 0.000 0.235 742 S C 1.708 176.255 174.600 -0.090 0.000 0.997 742 S CA 0.832 59.009 58.200 -0.038 0.000 0.949 742 S CB -0.877 62.302 63.200 -0.035 0.000 0.766 742 S HN 0.103 nan 8.310 nan 0.000 0.517 743 Q N 0.721 120.413 119.800 -0.181 0.000 2.360 743 Q HA 0.281 4.633 4.340 0.020 0.000 0.202 743 Q C 0.305 176.200 176.000 -0.176 0.000 0.915 743 Q CA 0.173 55.794 55.803 -0.303 0.000 0.943 743 Q CB 0.071 28.328 28.738 -0.801 0.000 1.064 743 Q HN 0.643 nan 8.270 nan 0.000 0.511 744 R N 1.913 122.379 120.500 -0.058 0.000 2.582 744 R HA 0.231 4.583 4.340 0.020 0.000 0.271 744 R C -2.042 174.233 176.300 -0.042 0.000 1.078 744 R CA -1.392 54.712 56.100 0.006 0.000 1.127 744 R CB -0.136 30.201 30.300 0.061 0.000 1.038 744 R HN -0.003 nan 8.270 nan 0.000 0.500 745 P HA 0.019 nan 4.420 nan 0.000 0.274 745 P C -0.479 176.734 177.300 -0.145 0.000 1.237 745 P CA -0.308 62.743 63.100 -0.081 0.000 0.793 745 P CB 0.779 32.436 31.700 -0.071 0.000 0.977 746 T N -2.071 112.405 114.554 -0.130 0.000 2.881 746 T HA 0.282 4.644 4.350 0.020 0.000 0.278 746 T C 1.075 175.641 174.700 -0.224 0.000 0.982 746 T CA -0.353 61.645 62.100 -0.170 0.000 0.989 746 T CB 0.088 68.912 68.868 -0.073 0.000 1.058 746 T HN 0.085 nan 8.240 nan 0.000 0.529 747 F N 0.319 120.208 119.950 -0.102 0.000 2.216 747 F HA 0.109 4.649 4.527 0.022 0.000 0.300 747 F C 2.560 178.271 175.800 -0.149 0.000 1.085 747 F CA 1.098 58.988 58.000 -0.183 0.000 1.326 747 F CB -0.435 38.432 39.000 -0.221 0.000 1.027 747 F HN 0.656 nan 8.300 nan 0.000 0.497 748 K N 0.410 120.837 120.400 0.044 0.000 2.026 748 K HA -0.232 4.100 4.320 0.020 0.000 0.208 748 K C 1.971 178.577 176.600 0.010 0.000 1.048 748 K CA 1.758 58.052 56.287 0.012 0.000 0.929 748 K CB -0.175 32.321 32.500 -0.005 0.000 0.713 748 K HN 0.319 nan 8.250 nan 0.000 0.439 749 Q N 0.507 120.302 119.800 -0.008 0.000 2.050 749 Q HA -0.133 4.219 4.340 0.020 0.000 0.202 749 Q C 2.317 178.325 176.000 0.015 0.000 0.980 749 Q CA 1.580 57.381 55.803 -0.003 0.000 0.840 749 Q CB -0.146 28.579 28.738 -0.023 0.000 0.898 749 Q HN 0.312 nan 8.270 nan 0.000 0.424 750 L N 0.044 121.265 121.223 -0.003 0.000 2.079 750 L HA -0.207 4.145 4.340 0.020 0.000 0.210 750 L C 2.364 179.286 176.870 0.087 0.000 1.081 750 L CA 0.757 55.619 54.840 0.036 0.000 0.752 750 L CB -0.482 41.563 42.059 -0.023 0.000 0.896 750 L HN 0.106 nan 8.230 nan 0.000 0.433 751 V N -0.198 119.751 119.914 0.058 0.000 2.295 751 V HA -0.276 3.856 4.120 0.020 0.000 0.246 751 V C 2.390 178.599 176.094 0.191 0.000 1.049 751 V CA 1.867 64.222 62.300 0.091 0.000 1.024 751 V CB -0.423 31.398 31.823 -0.003 0.000 0.648 751 V HN 0.471 nan 8.190 nan 0.000 0.447 752 E N -0.182 120.088 120.200 0.118 0.000 2.051 752 E HA -0.231 4.131 4.350 0.020 0.000 0.192 752 E C 1.986 178.645 176.600 0.099 0.000 0.991 752 E CA 1.502 57.966 56.400 0.106 0.000 0.799 752 E CB -0.220 29.517 29.700 0.061 0.000 0.748 752 E HN 0.610 nan 8.360 nan 0.000 0.449 753 D N 0.859 121.312 120.400 0.088 0.000 2.097 753 D HA -0.135 4.516 4.640 0.020 0.000 0.195 753 D C 2.137 178.498 176.300 0.101 0.000 0.989 753 D CA 0.853 54.898 54.000 0.074 0.000 0.827 753 D CB -0.265 40.571 40.800 0.059 0.000 0.966 753 D HN 0.139 nan 8.370 nan 0.000 0.456 754 L N 0.568 121.895 121.223 0.173 0.000 2.083 754 L HA -0.183 4.169 4.340 0.020 0.000 0.209 754 L C 2.135 179.084 176.870 0.132 0.000 1.083 754 L CA 1.007 55.981 54.840 0.223 0.000 0.752 754 L CB -0.262 42.026 42.059 0.382 0.000 0.899 754 L HN -0.052 nan 8.230 nan 0.000 0.433 755 D N -0.045 120.438 120.400 0.137 0.000 2.144 755 D HA -0.223 4.428 4.640 0.020 0.000 0.199 755 D C 2.305 178.558 176.300 -0.079 0.000 0.984 755 D CA 1.117 55.055 54.000 -0.104 0.000 0.834 755 D CB 0.118 40.956 40.800 0.063 0.000 0.955 755 D HN 0.069 nan 8.370 nan 0.000 0.465 756 R N -0.070 120.428 120.500 -0.003 0.000 2.062 756 R HA -0.063 4.288 4.340 0.020 0.000 0.231 756 R C 2.439 178.730 176.300 -0.016 0.000 1.136 756 R CA 1.337 57.432 56.100 -0.008 0.000 0.948 756 R CB -0.330 29.977 30.300 0.011 0.000 0.845 756 R HN 0.237 nan 8.270 nan 0.000 0.430 757 I N 0.516 121.088 120.570 0.002 0.000 2.226 757 I HA -0.261 3.921 4.170 0.020 0.000 0.245 757 I C 2.322 178.433 176.117 -0.009 0.000 1.100 757 I CA 0.980 62.281 61.300 0.002 0.000 1.374 757 I CB -0.271 37.742 38.000 0.022 0.000 1.057 757 I HN 0.048 nan 8.210 nan 0.000 0.413 758 V N 1.333 121.231 119.914 -0.027 0.000 2.252 758 V HA -0.365 3.766 4.120 0.020 0.000 0.249 758 V C 2.807 178.869 176.094 -0.053 0.000 1.056 758 V CA 2.226 64.497 62.300 -0.048 0.000 1.022 758 V CB -1.175 30.561 31.823 -0.145 0.000 0.641 758 V HN 0.538 nan 8.190 nan 0.000 0.445 759 A N -0.469 122.307 122.820 -0.073 0.000 1.986 759 A HA -0.170 4.162 4.320 0.020 0.000 0.220 759 A C 2.098 179.663 177.584 -0.032 0.000 1.171 759 A CA 1.948 53.952 52.037 -0.055 0.000 0.640 759 A CB -0.541 18.426 19.000 -0.056 0.000 0.811 759 A HN 0.569 nan 8.150 nan 0.000 0.451 760 L N -0.535 120.672 121.223 -0.026 0.000 2.558 760 L HA 0.057 4.409 4.340 0.020 0.000 0.225 760 L C 0.267 177.128 176.870 -0.015 0.000 1.128 760 L CA -0.077 54.752 54.840 -0.019 0.000 0.868 760 L CB -0.216 41.833 42.059 -0.017 0.000 1.006 760 L HN 0.104 nan 8.230 nan 0.000 0.454 761 T N -0.155 114.392 114.554 -0.011 0.000 2.832 761 T HA 0.132 4.494 4.350 0.020 0.000 0.296 761 T C 0.529 175.229 174.700 -0.000 0.000 0.968 761 T CA 0.026 62.125 62.100 -0.002 0.000 1.107 761 T CB 1.711 70.588 68.868 0.015 0.000 0.916 761 T HN 0.082 nan 8.240 nan 0.000 0.517 762 S N 0.000 115.700 115.700 -0.001 0.000 2.498 762 S HA 0.000 4.482 4.470 0.020 0.000 0.327 762 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 762 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 762 S HN 0.000 nan 8.310 nan 0.000 0.517