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 1agw_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 0.000 176.593 176.600 -0.011 0.000 1.382 464 E CA 0.000 56.393 56.400 -0.012 0.000 0.976 464 E CB 0.000 29.691 29.700 -0.015 0.000 0.812 465 L N 2.830 124.044 121.223 -0.014 0.000 2.350 465 L HA 0.556 4.906 4.340 0.016 0.000 0.275 465 L C -2.099 174.770 176.870 -0.002 0.000 1.099 465 L CA -1.964 52.871 54.840 -0.010 0.000 0.808 465 L CB 1.182 43.232 42.059 -0.016 0.000 1.149 465 L HN 0.198 nan 8.230 nan 0.000 0.442 466 P HA 0.146 nan 4.420 nan 0.000 0.280 466 P C -0.893 176.420 177.300 0.022 0.000 1.244 466 P CA -0.532 62.576 63.100 0.013 0.000 0.784 466 P CB 0.670 32.380 31.700 0.015 0.000 0.913 467 E N 1.518 121.732 120.200 0.023 0.000 2.373 467 E HA 0.146 4.506 4.350 0.016 0.000 0.267 467 E C -0.270 176.359 176.600 0.049 0.000 1.032 467 E CA 0.032 56.451 56.400 0.032 0.000 0.889 467 E CB 0.482 30.197 29.700 0.024 0.000 0.984 467 E HN 0.388 nan 8.360 nan 0.000 0.425 468 D N 3.486 123.930 120.400 0.073 0.000 2.389 468 D HA 0.200 4.850 4.640 0.016 0.000 0.256 468 D C -2.149 174.208 176.300 0.096 0.000 1.239 468 D CA -2.392 51.670 54.000 0.105 0.000 0.925 468 D CB 1.461 42.364 40.800 0.172 0.000 1.145 468 D HN 0.037 nan 8.370 nan 0.000 0.542 469 P HA -0.052 nan 4.420 nan 0.000 0.221 469 P C 1.129 178.404 177.300 -0.040 0.000 1.145 469 P CA 0.803 63.908 63.100 0.009 0.000 0.795 469 P CB 0.340 32.037 31.700 -0.004 0.000 0.775 470 R N -2.567 117.897 120.500 -0.060 0.000 2.148 470 R HA -0.051 4.299 4.340 0.016 0.000 0.223 470 R C 1.107 177.076 176.300 -0.552 0.000 1.088 470 R CA 1.255 57.174 56.100 -0.302 0.000 0.985 470 R CB -0.302 29.821 30.300 -0.294 0.000 0.880 470 R HN 0.361 nan 8.270 nan 0.000 0.451 471 W N -0.383 120.927 121.300 0.017 0.000 2.555 471 W HA 0.218 4.887 4.660 0.014 0.000 0.324 471 W C -0.055 176.476 176.519 0.021 0.000 0.973 471 W CA -0.730 56.627 57.345 0.020 0.000 1.481 471 W CB 0.549 30.023 29.460 0.023 0.000 1.064 471 W HN -0.169 nan 8.180 nan 0.000 0.543 472 E N 2.133 122.446 120.200 0.189 0.000 2.376 472 E HA 0.297 4.657 4.350 0.016 0.000 0.266 472 E C -0.903 175.753 176.600 0.093 0.000 1.009 472 E CA 0.122 56.598 56.400 0.127 0.000 0.902 472 E CB 0.538 30.287 29.700 0.081 0.000 0.972 472 E HN 0.010 nan 8.360 nan 0.000 0.439 473 L N 6.056 127.336 121.223 0.095 0.000 2.386 473 L HA 0.602 4.952 4.340 0.016 0.000 0.271 473 L C -2.577 174.332 176.870 0.065 0.000 0.993 473 L CA -2.180 52.705 54.840 0.074 0.000 0.819 473 L CB 1.982 44.092 42.059 0.087 0.000 1.294 473 L HN 0.483 nan 8.230 nan 0.000 0.414 474 P HA 0.232 nan 4.420 nan 0.000 0.268 474 P C 0.003 177.336 177.300 0.055 0.000 1.205 474 P CA -0.026 63.099 63.100 0.041 0.000 0.771 474 P CB 0.592 32.309 31.700 0.029 0.000 0.858 475 R N 2.198 122.733 120.500 0.057 0.000 2.105 475 R HA -0.160 4.190 4.340 0.016 0.000 0.239 475 R C 1.260 177.603 176.300 0.071 0.000 1.135 475 R CA 1.832 57.982 56.100 0.084 0.000 0.967 475 R CB -0.554 29.788 30.300 0.070 0.000 0.861 475 R HN 0.641 nan 8.270 nan 0.000 0.442 476 D N -0.032 120.395 120.400 0.046 0.000 2.392 476 D HA -0.128 4.522 4.640 0.016 0.000 0.228 476 D C 1.231 177.548 176.300 0.028 0.000 1.003 476 D CA 0.639 54.659 54.000 0.034 0.000 0.917 476 D CB -0.033 40.781 40.800 0.023 0.000 0.890 476 D HN 0.008 nan 8.370 nan 0.000 0.532 477 R N -0.567 119.953 120.500 0.033 0.000 2.312 477 R HA 0.229 4.579 4.340 0.016 0.000 0.205 477 R C 0.069 176.381 176.300 0.020 0.000 0.904 477 R CA -0.267 55.848 56.100 0.025 0.000 1.052 477 R CB 0.003 30.321 30.300 0.029 0.000 1.014 477 R HN 0.211 nan 8.270 nan 0.000 0.503 478 L N 1.487 122.726 121.223 0.027 0.000 2.301 478 L HA 0.285 4.635 4.340 0.016 0.000 0.278 478 L C -0.741 176.118 176.870 -0.018 0.000 1.022 478 L CA -0.610 54.232 54.840 0.003 0.000 0.854 478 L CB 1.667 43.736 42.059 0.017 0.000 1.226 478 L HN -0.267 nan 8.230 nan 0.000 0.429 479 V N 6.480 126.373 119.914 -0.033 0.000 2.356 479 V HA 0.174 4.304 4.120 0.016 0.000 0.258 479 V C 0.619 176.669 176.094 -0.073 0.000 1.065 479 V CA -0.497 61.778 62.300 -0.041 0.000 0.935 479 V CB 0.296 32.098 31.823 -0.034 0.000 1.061 479 V HN 0.514 nan 8.190 nan 0.000 0.484 480 L N 5.114 126.288 121.223 -0.083 0.000 2.462 480 L HA 0.362 4.711 4.340 0.016 0.000 0.272 480 L C 1.133 177.948 176.870 -0.092 0.000 1.166 480 L CA 0.544 55.313 54.840 -0.118 0.000 0.880 480 L CB 0.150 42.130 42.059 -0.132 0.000 1.142 480 L HN 0.751 nan 8.230 nan 0.000 0.473 481 G N 3.245 111.980 108.800 -0.108 0.000 3.122 481 G HA2 0.236 4.206 3.960 0.016 0.000 0.180 481 G HA3 0.236 4.206 3.960 0.016 0.000 0.180 481 G C -0.769 174.083 174.900 -0.080 0.000 1.279 481 G CA -0.634 44.413 45.100 -0.089 0.000 0.987 481 G HN 0.541 nan 8.290 nan 0.000 0.589 482 K N 1.114 121.472 120.400 -0.069 0.000 2.451 482 K HA 0.136 4.466 4.320 0.016 0.000 0.280 482 K C -2.305 174.266 176.600 -0.048 0.000 1.020 482 K CA -0.749 55.509 56.287 -0.049 0.000 1.008 482 K CB 0.463 32.943 32.500 -0.034 0.000 0.917 482 K HN -0.043 nan 8.250 nan 0.000 0.478 483 P HA -0.013 nan 4.420 nan 0.000 0.267 483 P C -0.014 177.282 177.300 -0.006 0.000 1.205 483 P CA 0.136 63.221 63.100 -0.025 0.000 0.765 483 P CB 0.570 32.261 31.700 -0.015 0.000 0.828 484 L N 1.798 123.023 121.223 0.003 0.000 2.416 484 L HA 0.367 4.717 4.340 0.016 0.000 0.216 484 L C 1.196 178.083 176.870 0.028 0.000 1.098 484 L CA 0.631 55.491 54.840 0.034 0.000 0.840 484 L CB -0.175 41.925 42.059 0.069 0.000 0.981 484 L HN 0.629 nan 8.230 nan 0.000 0.462 492 V N 2.173 122.077 119.914 -0.016 0.000 2.487 492 V HA 0.912 5.042 4.120 0.016 0.000 0.298 492 V C 0.386 176.459 176.094 -0.034 0.000 1.028 492 V CA -0.209 62.076 62.300 -0.025 0.000 0.860 492 V CB 1.327 33.145 31.823 -0.009 0.000 0.991 492 V HN 1.690 nan 8.190 nan 0.000 0.427 493 V N 3.815 123.688 119.914 -0.068 0.000 2.864 493 V HA 0.789 4.919 4.120 0.016 0.000 0.314 493 V C -0.691 175.334 176.094 -0.116 0.000 1.073 493 V CA -0.976 61.272 62.300 -0.086 0.000 0.956 493 V CB 1.935 33.690 31.823 -0.114 0.000 1.023 493 V HN 0.696 nan 8.190 nan 0.000 0.435 494 L N 3.536 124.677 121.223 -0.136 0.000 2.418 494 L HA 0.929 5.279 4.340 0.016 0.000 0.265 494 L C 0.213 176.955 176.870 -0.214 0.000 1.143 494 L CA 0.978 55.674 54.840 -0.240 0.000 0.809 494 L CB 0.843 42.721 42.059 -0.302 0.000 1.124 494 L HN 1.422 nan 8.230 nan 0.000 0.456 495 A N 3.355 126.032 122.820 -0.238 0.000 2.581 495 A HA 0.730 5.059 4.320 0.016 0.000 0.290 495 A C -1.480 176.012 177.584 -0.154 0.000 1.119 495 A CA -0.708 51.224 52.037 -0.174 0.000 0.670 495 A CB 0.976 19.879 19.000 -0.162 0.000 1.280 495 A HN 0.678 nan 8.150 nan 0.000 0.425 496 E N -0.017 120.120 120.200 -0.104 0.000 2.199 496 E HA 0.585 4.944 4.350 0.016 0.000 0.265 496 E C -0.585 175.988 176.600 -0.044 0.000 0.882 496 E CA -0.677 55.680 56.400 -0.072 0.000 0.759 496 E CB 2.179 31.844 29.700 -0.058 0.000 1.148 496 E HN 0.905 nan 8.360 nan 0.000 0.412 497 A N 4.077 126.881 122.820 -0.026 0.000 2.288 497 A HA 0.505 4.835 4.320 0.016 0.000 0.320 497 A C -0.342 177.243 177.584 0.001 0.000 1.217 497 A CA -0.603 51.431 52.037 -0.005 0.000 0.840 497 A CB 0.219 19.225 19.000 0.010 0.000 1.179 497 A HN 0.643 nan 8.150 nan 0.000 0.504 498 I N 3.285 123.858 120.570 0.004 0.000 2.312 498 I HA 0.513 4.692 4.170 0.016 0.000 0.291 498 I C 1.189 177.311 176.117 0.009 0.000 1.031 498 I CA 1.005 62.308 61.300 0.005 0.000 1.293 498 I CB 0.643 38.645 38.000 0.004 0.000 1.403 498 I HN 1.042 nan 8.210 nan 0.000 0.484 499 G N 5.259 114.064 108.800 0.009 0.000 2.938 499 G HA2 -0.169 3.801 3.960 0.016 0.000 0.234 499 G HA3 -0.169 3.801 3.960 0.016 0.000 0.234 499 G C 0.078 174.985 174.900 0.011 0.000 1.707 499 G CA -0.348 44.758 45.100 0.009 0.000 1.299 499 G HN 0.592 nan 8.290 nan 0.000 0.515 506 N N 0.602 119.303 118.700 0.002 0.000 2.275 506 N HA 0.162 4.912 4.740 0.016 0.000 0.236 506 N C -0.067 175.444 175.510 0.002 0.000 1.154 506 N CA 0.023 53.074 53.050 0.001 0.000 0.866 506 N CB 1.447 39.934 38.487 0.001 0.000 1.093 506 N HN 0.225 nan 8.380 nan 0.000 0.515 507 R N 0.891 121.393 120.500 0.003 0.000 2.711 507 R HA 0.430 4.780 4.340 0.016 0.000 0.284 507 R C -0.298 176.005 176.300 0.004 0.000 0.968 507 R CA -0.680 55.423 56.100 0.004 0.000 0.924 507 R CB 2.491 32.794 30.300 0.005 0.000 1.162 507 R HN -0.125 nan 8.270 nan 0.000 0.465 508 V N -0.864 119.051 119.914 0.003 0.000 2.547 508 V HA 0.701 4.831 4.120 0.016 0.000 0.299 508 V C -0.209 175.886 176.094 0.003 0.000 1.040 508 V CA -0.428 61.872 62.300 -0.001 0.000 0.913 508 V CB 1.899 33.718 31.823 -0.008 0.000 0.992 508 V HN 0.669 nan 8.190 nan 0.000 0.449 509 T N 4.144 118.700 114.554 0.003 0.000 2.812 509 T HA 0.439 4.799 4.350 0.016 0.000 0.282 509 T C -0.329 174.367 174.700 -0.006 0.000 0.990 509 T CA -0.657 61.450 62.100 0.012 0.000 0.960 509 T CB 1.266 70.149 68.868 0.025 0.000 0.948 509 T HN 0.787 nan 8.240 nan 0.000 0.438 510 K N 2.636 123.034 120.400 -0.003 0.000 2.379 510 K HA 0.486 4.816 4.320 0.016 0.000 0.284 510 K C 0.122 176.699 176.600 -0.039 0.000 1.044 510 K CA -0.375 55.865 56.287 -0.078 0.000 0.974 510 K CB 0.586 33.033 32.500 -0.088 0.000 0.962 510 K HN 0.509 nan 8.250 nan 0.000 0.474 511 V N -1.135 118.710 119.914 -0.115 0.000 3.160 511 V HA 0.848 4.977 4.120 0.016 0.000 0.310 511 V C -0.989 175.050 176.094 -0.092 0.000 1.181 511 V CA -1.290 60.994 62.300 -0.027 0.000 1.047 511 V CB 1.834 33.653 31.823 -0.006 0.000 1.068 511 V HN 0.710 nan 8.190 nan 0.000 0.441 512 A N 0.979 123.805 122.820 0.010 0.000 2.318 512 A HA 0.864 5.194 4.320 0.016 0.000 0.324 512 A C -0.714 176.848 177.584 -0.037 0.000 1.170 512 A CA -0.672 51.363 52.037 -0.002 0.000 0.810 512 A CB 1.445 20.505 19.000 0.099 0.000 1.198 512 A HN 1.336 nan 8.150 nan 0.000 0.484 513 V N 3.183 123.046 119.914 -0.085 0.000 2.384 513 V HA 0.326 4.455 4.120 0.016 0.000 0.287 513 V C -0.079 175.964 176.094 -0.086 0.000 1.020 513 V CA -0.598 61.634 62.300 -0.113 0.000 0.850 513 V CB 1.467 33.139 31.823 -0.253 0.000 0.987 513 V HN 0.889 nan 8.190 nan 0.000 0.436 514 K N 6.658 127.036 120.400 -0.037 0.000 2.183 514 K HA 0.803 5.133 4.320 0.016 0.000 0.274 514 K C -0.375 176.254 176.600 0.049 0.000 1.009 514 K CA -0.311 55.969 56.287 -0.011 0.000 0.888 514 K CB 1.520 34.007 32.500 -0.022 0.000 1.078 514 K HN 0.812 nan 8.250 nan 0.000 0.459 515 M N 0.819 120.453 119.600 0.057 0.000 2.716 515 M HA 0.492 4.982 4.480 0.016 0.000 0.278 515 M C -1.426 174.917 176.300 0.072 0.000 1.281 515 M CA -1.156 54.224 55.300 0.132 0.000 0.814 515 M CB 1.114 33.855 32.600 0.235 0.000 1.719 515 M HN 0.282 nan 8.290 nan 0.000 0.457 516 L N 1.058 122.324 121.223 0.072 0.000 2.416 516 L HA 0.587 4.937 4.340 0.016 0.000 0.262 516 L C -0.100 176.793 176.870 0.038 0.000 1.093 516 L CA -0.851 54.011 54.840 0.037 0.000 0.801 516 L CB 1.324 43.395 42.059 0.020 0.000 1.191 516 L HN 0.699 nan 8.230 nan 0.000 0.459 517 K N -0.264 120.150 120.400 0.023 0.000 2.132 517 K HA 0.470 4.800 4.320 0.016 0.000 0.241 517 K C 0.980 177.590 176.600 0.016 0.000 1.000 517 K CA 0.123 56.422 56.287 0.020 0.000 0.911 517 K CB 1.062 33.570 32.500 0.013 0.000 1.093 517 K HN 0.721 nan 8.250 nan 0.000 0.460 518 S N 1.095 116.804 115.700 0.014 0.000 2.359 518 S HA -0.200 4.280 4.470 0.016 0.000 0.224 518 S C 1.724 176.327 174.600 0.005 0.000 1.035 518 S CA 2.263 60.468 58.200 0.010 0.000 1.018 518 S CB -1.111 62.095 63.200 0.009 0.000 0.876 518 S HN 0.784 nan 8.310 nan 0.000 0.448 519 D N 0.716 121.119 120.400 0.005 0.000 2.346 519 D HA 0.649 5.299 4.640 0.016 0.000 0.248 519 D C 0.594 176.895 176.300 0.001 0.000 1.173 519 D CA 0.471 54.473 54.000 0.002 0.000 0.878 519 D CB -0.785 40.017 40.800 0.003 0.000 0.919 519 D HN 0.888 nan 8.370 nan 0.000 0.513 520 A N 0.335 123.156 122.820 0.001 0.000 2.332 520 A HA 0.640 4.970 4.320 0.016 0.000 0.258 520 A C 1.089 178.671 177.584 -0.003 0.000 1.087 520 A CA 0.372 52.408 52.037 -0.000 0.000 0.802 520 A CB 0.519 19.520 19.000 0.001 0.000 1.042 520 A HN 0.552 nan 8.150 nan 0.000 0.489 521 T N -2.618 111.934 114.554 -0.004 0.000 2.949 521 T HA 0.631 4.991 4.350 0.016 0.000 0.287 521 T C 1.106 175.802 174.700 -0.006 0.000 1.034 521 T CA 0.275 62.372 62.100 -0.005 0.000 1.018 521 T CB 1.205 70.070 68.868 -0.006 0.000 1.135 521 T HN 0.954 nan 8.240 nan 0.000 0.532 522 E N 0.215 120.411 120.200 -0.007 0.000 2.209 522 E HA -0.148 4.212 4.350 0.016 0.000 0.196 522 E C 1.900 178.496 176.600 -0.007 0.000 0.993 522 E CA 1.889 58.285 56.400 -0.007 0.000 0.819 522 E CB -0.760 28.936 29.700 -0.007 0.000 0.745 522 E HN 0.748 nan 8.360 nan 0.000 0.477 523 K N 1.315 121.712 120.400 -0.005 0.000 2.025 523 K HA -0.133 4.197 4.320 0.016 0.000 0.207 523 K C 1.797 178.394 176.600 -0.006 0.000 1.049 523 K CA 1.771 58.056 56.287 -0.003 0.000 0.933 523 K CB -0.290 32.210 32.500 -0.001 0.000 0.714 523 K HN 0.381 nan 8.250 nan 0.000 0.438 524 D N 0.271 120.667 120.400 -0.007 0.000 2.149 524 D HA -0.165 4.484 4.640 0.016 0.000 0.198 524 D C 1.830 178.123 176.300 -0.012 0.000 0.990 524 D CA 1.141 55.136 54.000 -0.009 0.000 0.839 524 D CB -0.142 40.654 40.800 -0.006 0.000 0.948 524 D HN 0.194 nan 8.370 nan 0.000 0.460 525 L N 0.982 122.198 121.223 -0.012 0.000 2.093 525 L HA -0.117 4.232 4.340 0.016 0.000 0.208 525 L C 2.189 179.049 176.870 -0.018 0.000 1.085 525 L CA 1.464 56.295 54.840 -0.015 0.000 0.755 525 L CB -0.523 41.526 42.059 -0.016 0.000 0.904 525 L HN -0.166 nan 8.230 nan 0.000 0.435 526 S N 0.018 115.709 115.700 -0.015 0.000 2.353 526 S HA -0.206 4.274 4.470 0.016 0.000 0.222 526 S C 1.588 176.175 174.600 -0.021 0.000 1.035 526 S CA 1.524 59.715 58.200 -0.015 0.000 1.025 526 S CB -0.630 62.565 63.200 -0.009 0.000 0.902 526 S HN 0.540 nan 8.310 nan 0.000 0.440 527 D N 1.253 121.640 120.400 -0.021 0.000 2.104 527 D HA -0.078 4.572 4.640 0.016 0.000 0.194 527 D C 1.911 178.186 176.300 -0.042 0.000 0.994 527 D CA 0.625 54.607 54.000 -0.030 0.000 0.830 527 D CB -0.610 40.175 40.800 -0.026 0.000 0.959 527 D HN 0.179 nan 8.370 nan 0.000 0.452 528 L N 0.821 122.022 121.223 -0.037 0.000 2.042 528 L HA -0.114 4.236 4.340 0.016 0.000 0.210 528 L C 2.106 178.945 176.870 -0.050 0.000 1.076 528 L CA 1.362 56.176 54.840 -0.043 0.000 0.749 528 L CB -0.551 41.492 42.059 -0.026 0.000 0.893 528 L HN 0.034 nan 8.230 nan 0.000 0.432 529 I N -1.339 119.207 120.570 -0.041 0.000 2.315 529 I HA -0.272 3.907 4.170 0.016 0.000 0.248 529 I C 2.325 178.411 176.117 -0.051 0.000 1.117 529 I CA 1.210 62.485 61.300 -0.042 0.000 1.404 529 I CB -0.362 37.620 38.000 -0.029 0.000 1.071 529 I HN 0.196 nan 8.210 nan 0.000 0.419 530 S N 0.112 115.783 115.700 -0.048 0.000 2.368 530 S HA -0.253 4.227 4.470 0.016 0.000 0.225 530 S C 1.948 176.504 174.600 -0.073 0.000 1.030 530 S CA 1.498 59.667 58.200 -0.051 0.000 0.999 530 S CB -0.303 62.871 63.200 -0.043 0.000 0.844 530 S HN 0.489 nan 8.310 nan 0.000 0.459 531 E N 0.772 120.916 120.200 -0.093 0.000 2.110 531 E HA -0.149 4.211 4.350 0.016 0.000 0.193 531 E C 2.052 178.562 176.600 -0.151 0.000 0.988 531 E CA 0.892 57.211 56.400 -0.135 0.000 0.804 531 E CB -0.149 29.459 29.700 -0.154 0.000 0.745 531 E HN 0.511 nan 8.360 nan 0.000 0.458 532 M N 0.424 119.944 119.600 -0.133 0.000 2.099 532 M HA -0.144 4.345 4.480 0.016 0.000 0.262 532 M C 1.769 177.969 176.300 -0.166 0.000 1.067 532 M CA 1.427 56.628 55.300 -0.164 0.000 1.124 532 M CB 0.096 32.614 32.600 -0.137 0.000 1.353 532 M HN -0.031 nan 8.290 nan 0.000 0.410 533 E N 0.321 120.456 120.200 -0.108 0.000 2.153 533 E HA -0.245 4.115 4.350 0.016 0.000 0.194 533 E C 1.815 178.380 176.600 -0.059 0.000 0.988 533 E CA 1.553 57.907 56.400 -0.076 0.000 0.811 533 E CB -0.587 29.088 29.700 -0.041 0.000 0.746 533 E HN 0.578 nan 8.360 nan 0.000 0.466 534 M N -0.065 119.500 119.600 -0.058 0.000 2.099 534 M HA -0.086 4.403 4.480 0.016 0.000 0.262 534 M C 2.137 178.446 176.300 0.014 0.000 1.067 534 M CA 1.409 56.697 55.300 -0.019 0.000 1.124 534 M CB -0.131 32.450 32.600 -0.032 0.000 1.353 534 M HN -0.010 nan 8.290 nan 0.000 0.410 535 M N -0.370 119.205 119.600 -0.042 0.000 2.159 535 M HA -0.235 4.254 4.480 0.016 0.000 0.263 535 M C 2.014 178.285 176.300 -0.048 0.000 1.063 535 M CA 1.712 57.011 55.300 -0.001 0.000 1.110 535 M CB -0.558 31.962 32.600 -0.134 0.000 1.374 535 M HN 0.252 nan 8.290 nan 0.000 0.411 536 K N -0.047 120.263 120.400 -0.150 0.000 2.032 536 K HA -0.122 4.208 4.320 0.016 0.000 0.209 536 K C 2.020 178.661 176.600 0.069 0.000 1.048 536 K CA 1.242 57.469 56.287 -0.100 0.000 0.927 536 K CB -0.147 32.291 32.500 -0.104 0.000 0.712 536 K HN 0.271 nan 8.250 nan 0.000 0.441 537 M N 0.619 120.249 119.600 0.051 0.000 2.117 537 M HA -0.112 4.378 4.480 0.016 0.000 0.262 537 M C 2.278 178.622 176.300 0.074 0.000 1.065 537 M CA 1.525 56.864 55.300 0.065 0.000 1.114 537 M CB -0.753 31.871 32.600 0.040 0.000 1.361 537 M HN 0.160 nan 8.290 nan 0.000 0.408 538 I N -0.186 120.435 120.570 0.084 0.000 2.361 538 I HA -0.126 4.054 4.170 0.016 0.000 0.251 538 I C 1.298 177.518 176.117 0.172 0.000 1.133 538 I CA 0.797 62.149 61.300 0.085 0.000 1.413 538 I CB -0.863 37.208 38.000 0.118 0.000 1.073 538 I HN 0.466 nan 8.210 nan 0.000 0.424 539 G N 1.242 110.167 108.800 0.209 0.000 2.795 539 G HA2 -0.220 3.750 3.960 0.016 0.000 0.664 539 G HA3 -0.220 3.750 3.960 0.016 0.000 0.664 539 G C -0.436 174.623 174.900 0.266 0.000 1.381 539 G CA -0.715 44.544 45.100 0.266 0.000 0.853 539 G HN 0.242 nan 8.290 nan 0.000 0.545 540 K N 0.315 120.820 120.400 0.176 0.000 2.154 540 K HA 0.611 4.941 4.320 0.016 0.000 0.264 540 K C 0.105 176.566 176.600 -0.232 0.000 1.008 540 K CA -0.561 55.742 56.287 0.026 0.000 0.937 540 K CB 1.151 33.680 32.500 0.048 0.000 1.002 540 K HN 0.737 nan 8.250 nan 0.000 0.469 541 H N 1.020 119.848 119.070 -0.403 0.000 3.121 541 H HA 0.016 4.582 4.556 0.017 0.000 0.337 541 H C -0.125 175.025 175.328 -0.297 0.000 1.198 541 H CA -0.366 55.342 56.048 -0.566 0.000 1.274 541 H CB 1.634 30.701 29.762 -1.158 0.000 1.954 541 H HN 0.618 nan 8.280 nan 0.000 0.531 542 K N 2.655 122.609 120.400 -0.743 0.000 2.160 542 K HA -0.125 4.205 4.320 0.016 0.000 0.206 542 K C 0.145 176.628 176.600 -0.195 0.000 1.047 542 K CA 2.091 58.141 56.287 -0.396 0.000 0.930 542 K CB 0.080 32.349 32.500 -0.386 0.000 0.720 542 K HN 0.474 nan 8.250 nan 0.000 0.450 543 N N 0.635 119.299 118.700 -0.060 0.000 2.320 543 N HA 0.194 4.944 4.740 0.016 0.000 0.237 543 N C -0.697 174.838 175.510 0.042 0.000 1.129 543 N CA -0.149 52.929 53.050 0.047 0.000 0.854 543 N CB 0.347 38.867 38.487 0.054 0.000 1.083 543 N HN 0.275 nan 8.380 nan 0.000 0.504 544 I N -4.191 116.398 120.570 0.031 0.000 2.969 544 I HA 0.510 4.690 4.170 0.016 0.000 0.307 544 I C -0.894 175.313 176.117 0.150 0.000 1.149 544 I CA -1.202 60.132 61.300 0.056 0.000 1.008 544 I CB 1.641 39.541 38.000 -0.166 0.000 1.232 544 I HN -0.267 nan 8.210 nan 0.000 0.435 545 I N 4.137 124.887 120.570 0.301 0.000 2.436 545 I HA 0.172 4.351 4.170 0.016 0.000 0.289 545 I C 0.045 176.299 176.117 0.229 0.000 1.083 545 I CA 0.271 61.687 61.300 0.194 0.000 1.372 545 I CB -0.332 37.741 38.000 0.121 0.000 1.408 545 I HN 0.644 nan 8.210 nan 0.000 0.516 546 N N 5.637 124.417 118.700 0.133 0.000 2.508 546 N HA 0.278 5.028 4.740 0.016 0.000 0.285 546 N C -0.412 175.135 175.510 0.061 0.000 1.144 546 N CA -0.717 52.405 53.050 0.121 0.000 0.978 546 N CB 2.228 40.774 38.487 0.099 0.000 1.180 546 N HN 0.328 nan 8.380 nan 0.000 0.484 547 L N 1.691 122.913 121.223 -0.003 0.000 2.331 547 L HA 0.209 4.559 4.340 0.016 0.000 0.278 547 L C 0.667 177.567 176.870 0.050 0.000 1.106 547 L CA 0.270 55.032 54.840 -0.129 0.000 0.824 547 L CB 0.385 42.153 42.059 -0.486 0.000 1.142 547 L HN 0.546 nan 8.230 nan 0.000 0.443 548 L N 4.149 125.443 121.223 0.118 0.000 2.467 548 L HA 0.530 4.879 4.340 0.016 0.000 0.213 548 L C 0.983 178.091 176.870 0.396 0.000 1.053 548 L CA 0.446 55.443 54.840 0.263 0.000 0.847 548 L CB -0.043 42.107 42.059 0.150 0.000 1.075 548 L HN 0.831 nan 8.230 nan 0.000 0.479 549 G N -0.577 108.398 108.800 0.291 0.000 2.348 549 G HA2 0.637 4.606 3.960 0.016 0.000 0.296 549 G HA3 0.637 4.606 3.960 0.016 0.000 0.296 549 G C -2.162 172.852 174.900 0.190 0.000 1.258 549 G CA 0.139 45.451 45.100 0.355 0.000 0.868 549 G HN 0.151 nan 8.290 nan 0.000 0.488 550 A N -1.890 121.042 122.820 0.187 0.000 2.599 550 A HA 0.599 4.929 4.320 0.016 0.000 0.294 550 A C -1.277 176.382 177.584 0.125 0.000 1.055 550 A CA -0.143 51.974 52.037 0.132 0.000 0.683 550 A CB 0.961 20.015 19.000 0.089 0.000 1.278 550 A HN 1.698 nan 8.150 nan 0.000 0.412 551 C N 2.277 121.648 119.300 0.119 0.000 2.294 551 C HA 0.603 5.073 4.460 0.016 0.000 0.319 551 C C 1.538 176.514 174.990 -0.023 0.000 1.164 551 C CA 0.322 59.380 59.018 0.067 0.000 1.497 551 C CB -0.356 27.457 27.740 0.123 0.000 2.061 551 C HN 1.000 nan 8.230 nan 0.000 0.438 552 T N -1.508 113.037 114.554 -0.015 0.000 2.985 552 T HA 0.128 4.488 4.350 0.016 0.000 0.254 552 T C 0.379 175.050 174.700 -0.049 0.000 1.021 552 T CA 0.218 62.295 62.100 -0.038 0.000 0.957 552 T CB 0.225 69.091 68.868 -0.003 0.000 1.047 552 T HN 0.543 nan 8.240 nan 0.000 0.511 553 Q N 1.728 121.505 119.800 -0.037 0.000 2.235 553 Q HA 0.358 4.707 4.340 0.016 0.000 0.256 553 Q C -0.680 175.291 176.000 -0.049 0.000 0.951 553 Q CA -0.232 55.551 55.803 -0.034 0.000 0.890 553 Q CB 1.169 29.900 28.738 -0.012 0.000 1.279 553 Q HN 0.291 nan 8.270 nan 0.000 0.444 554 D N 0.788 121.162 120.400 -0.044 0.000 2.735 554 D HA -0.109 4.541 4.640 0.016 0.000 0.235 554 D C 0.221 176.481 176.300 -0.066 0.000 1.175 554 D CA 1.855 55.829 54.000 -0.044 0.000 0.683 554 D CB -0.998 39.786 40.800 -0.027 0.000 1.008 554 D HN 0.896 nan 8.370 nan 0.000 0.416 555 G N -1.517 107.226 108.800 -0.095 0.000 2.356 555 G HA2 0.359 4.329 3.960 0.016 0.000 0.288 555 G HA3 0.359 4.329 3.960 0.016 0.000 0.288 555 G C -2.913 171.861 174.900 -0.209 0.000 1.302 555 G CA -1.039 43.978 45.100 -0.138 0.000 0.887 555 G HN 0.063 nan 8.290 nan 0.000 0.521 556 P HA 0.410 nan 4.420 nan 0.000 0.267 556 P C 0.025 176.993 177.300 -0.553 0.000 1.205 556 P CA -0.445 62.441 63.100 -0.357 0.000 0.765 556 P CB 0.773 32.270 31.700 -0.338 0.000 0.828 557 L N 5.228 126.284 121.223 -0.278 0.000 2.513 557 L HA 0.127 4.477 4.340 0.016 0.000 0.272 557 L C -1.084 175.732 176.870 -0.090 0.000 1.187 557 L CA 0.489 55.219 54.840 -0.182 0.000 0.895 557 L CB -0.807 41.212 42.059 -0.067 0.000 1.147 557 L HN 0.228 nan 8.230 nan 0.000 0.483 558 Y N 4.602 124.897 120.300 -0.009 0.000 2.328 558 Y HA 0.482 5.041 4.550 0.014 0.000 0.336 558 Y C -0.261 175.630 175.900 -0.016 0.000 0.960 558 Y CA -1.282 56.811 58.100 -0.012 0.000 1.134 558 Y CB 1.870 40.328 38.460 -0.004 0.000 1.166 558 Y HN 0.288 nan 8.280 nan 0.000 0.464 559 V N 6.153 126.152 119.914 0.141 0.000 2.311 559 V HA 0.347 4.477 4.120 0.016 0.000 0.275 559 V C 0.098 176.204 176.094 0.019 0.000 1.022 559 V CA -0.713 61.610 62.300 0.038 0.000 0.830 559 V CB 0.545 32.357 31.823 -0.019 0.000 1.012 559 V HN 0.542 nan 8.190 nan 0.000 0.452 560 I N 6.531 127.118 120.570 0.029 0.000 2.337 560 I HA 0.432 4.612 4.170 0.016 0.000 0.291 560 I C 0.178 176.302 176.117 0.012 0.000 1.046 560 I CA -0.235 61.079 61.300 0.023 0.000 1.324 560 I CB 1.072 39.105 38.000 0.055 0.000 1.409 560 I HN 0.515 nan 8.210 nan 0.000 0.494 561 V N 1.899 121.817 119.914 0.007 0.000 3.113 561 V HA 0.531 4.661 4.120 0.016 0.000 0.316 561 V C -0.089 176.037 176.094 0.054 0.000 1.125 561 V CA -1.092 61.216 62.300 0.013 0.000 1.026 561 V CB 1.565 33.375 31.823 -0.022 0.000 1.080 561 V HN 0.629 nan 8.190 nan 0.000 0.444 562 E N 0.628 120.866 120.200 0.064 0.000 2.413 562 E HA 0.164 4.523 4.350 0.016 0.000 0.263 562 E C -1.487 175.190 176.600 0.128 0.000 1.015 562 E CA 0.037 56.490 56.400 0.089 0.000 0.916 562 E CB 0.659 30.397 29.700 0.064 0.000 0.947 562 E HN 0.678 nan 8.360 nan 0.000 0.440 563 Y N 1.331 121.630 120.300 -0.001 0.000 2.323 563 Y HA 0.430 4.989 4.550 0.015 0.000 0.331 563 Y C -0.770 175.127 175.900 -0.005 0.000 1.092 563 Y CA -1.292 56.805 58.100 -0.006 0.000 1.150 563 Y CB 1.151 39.607 38.460 -0.007 0.000 1.200 563 Y HN 0.431 nan 8.280 nan 0.000 0.472 564 A N 4.117 126.597 122.820 -0.567 0.000 2.431 564 A HA 0.397 4.727 4.320 0.016 0.000 0.318 564 A C 0.617 177.711 177.584 -0.817 0.000 1.330 564 A CA -0.035 51.688 52.037 -0.524 0.000 0.804 564 A CB -0.236 18.625 19.000 -0.232 0.000 1.135 564 A HN 0.943 nan 8.150 nan 0.000 0.483 565 S N 1.686 116.837 115.700 -0.916 0.000 2.547 565 S HA -0.063 4.417 4.470 0.016 0.000 0.235 565 S C 0.913 175.396 174.600 -0.196 0.000 0.980 565 S CA 1.070 58.913 58.200 -0.594 0.000 0.941 565 S CB -0.250 62.791 63.200 -0.265 0.000 0.763 565 S HN 0.651 nan 8.310 nan 0.000 0.532 566 K N 1.184 121.490 120.400 -0.156 0.000 2.414 566 K HA 0.391 4.721 4.320 0.016 0.000 0.204 566 K C 1.077 177.679 176.600 0.005 0.000 1.026 566 K CA 0.156 56.433 56.287 -0.017 0.000 1.108 566 K CB 0.506 33.045 32.500 0.065 0.000 0.855 566 K HN 0.455 nan 8.250 nan 0.000 0.517 567 G N 2.738 111.508 108.800 -0.051 0.000 2.645 567 G HA2 -0.334 3.636 3.960 0.016 0.000 0.246 567 G HA3 -0.334 3.636 3.960 0.016 0.000 0.246 567 G C -0.436 174.450 174.900 -0.024 0.000 1.322 567 G CA -0.161 44.928 45.100 -0.018 0.000 0.898 567 G HN 0.548 nan 8.290 nan 0.000 0.573 568 N N -0.512 118.188 118.700 0.000 0.000 2.467 568 N HA 0.410 5.160 4.740 0.016 0.000 0.262 568 N C 1.338 176.858 175.510 0.017 0.000 1.234 568 N CA 0.053 53.099 53.050 -0.005 0.000 0.952 568 N CB 0.776 39.263 38.487 -0.001 0.000 1.158 568 N HN 1.004 nan 8.380 nan 0.000 0.463 569 L N 0.394 121.612 121.223 -0.008 0.000 2.079 569 L HA -0.068 4.282 4.340 0.016 0.000 0.210 569 L C 2.432 179.363 176.870 0.102 0.000 1.081 569 L CA 1.665 56.513 54.840 0.014 0.000 0.752 569 L CB -0.853 41.194 42.059 -0.020 0.000 0.896 569 L HN 0.818 nan 8.230 nan 0.000 0.433 570 R N -0.240 120.306 120.500 0.076 0.000 2.082 570 R HA -0.211 4.139 4.340 0.016 0.000 0.234 570 R C 2.139 178.493 176.300 0.091 0.000 1.136 570 R CA 2.166 58.319 56.100 0.088 0.000 0.935 570 R CB -0.351 29.998 30.300 0.082 0.000 0.842 570 R HN 0.524 nan 8.270 nan 0.000 0.430 571 E N -0.606 119.645 120.200 0.085 0.000 2.058 571 E HA -0.268 4.091 4.350 0.016 0.000 0.194 571 E C 1.855 178.512 176.600 0.095 0.000 0.997 571 E CA 1.710 58.155 56.400 0.075 0.000 0.801 571 E CB -0.388 29.350 29.700 0.065 0.000 0.746 571 E HN 0.454 nan 8.360 nan 0.000 0.450 572 Y N 1.316 121.609 120.300 -0.013 0.000 2.207 572 Y HA -0.235 4.326 4.550 0.019 0.000 0.287 572 Y C 1.878 177.764 175.900 -0.023 0.000 1.156 572 Y CA 1.437 59.525 58.100 -0.019 0.000 1.182 572 Y CB -0.070 38.375 38.460 -0.024 0.000 0.979 572 Y HN -0.041 nan 8.280 nan 0.000 0.521 573 L N -0.263 121.038 121.223 0.129 0.000 2.072 573 L HA -0.199 4.151 4.340 0.016 0.000 0.205 573 L C 2.531 179.367 176.870 -0.056 0.000 1.079 573 L CA 1.387 56.232 54.840 0.008 0.000 0.752 573 L CB -0.544 41.545 42.059 0.051 0.000 0.906 573 L HN 0.253 nan 8.230 nan 0.000 0.436 574 Q N -0.128 119.662 119.800 -0.017 0.000 2.084 574 Q HA -0.143 4.207 4.340 0.016 0.000 0.202 574 Q C 2.137 178.108 176.000 -0.049 0.000 0.978 574 Q CA 1.465 57.254 55.803 -0.023 0.000 0.844 574 Q CB -0.242 28.500 28.738 0.007 0.000 0.898 574 Q HN 0.521 nan 8.270 nan 0.000 0.426 575 A N 0.668 123.449 122.820 -0.065 0.000 2.239 575 A HA -0.051 4.279 4.320 0.016 0.000 0.209 575 A C 1.241 178.750 177.584 -0.126 0.000 1.171 575 A CA 0.522 52.511 52.037 -0.081 0.000 0.768 575 A CB -0.031 18.927 19.000 -0.071 0.000 0.790 575 A HN 0.170 nan 8.150 nan 0.000 0.478 576 R N -0.855 119.553 120.500 -0.154 0.000 2.572 576 R HA 0.177 4.526 4.340 0.016 0.000 0.370 576 R C -0.158 176.077 176.300 -0.109 0.000 1.005 576 R CA -0.335 55.667 56.100 -0.164 0.000 1.146 576 R CB 0.569 30.707 30.300 -0.270 0.000 1.390 576 R HN 0.310 nan 8.270 nan 0.000 0.553 577 R N 2.282 122.732 120.500 -0.082 0.000 2.594 577 R HA 0.148 4.498 4.340 0.016 0.000 0.272 577 R C -2.054 174.216 176.300 -0.050 0.000 1.074 577 R CA -1.329 54.735 56.100 -0.061 0.000 1.105 577 R CB 0.168 30.439 30.300 -0.049 0.000 1.008 577 R HN -0.041 nan 8.270 nan 0.000 0.472 578 P HA 0.142 nan 4.420 nan 0.000 0.272 578 P C -2.270 175.013 177.300 -0.029 0.000 1.223 578 P CA -0.967 62.112 63.100 -0.034 0.000 0.784 578 P CB -0.152 31.530 31.700 -0.030 0.000 0.923 593 E N 1.264 121.415 120.200 -0.083 0.000 2.442 593 E HA 0.363 4.723 4.350 0.016 0.000 0.262 593 E C 0.353 176.902 176.600 -0.086 0.000 1.004 593 E CA 0.440 56.799 56.400 -0.068 0.000 0.928 593 E CB -0.363 29.308 29.700 -0.048 0.000 0.937 593 E HN 0.626 nan 8.360 nan 0.000 0.446 594 Q N -0.194 119.567 119.800 -0.065 0.000 2.474 594 Q HA 0.439 4.789 4.340 0.016 0.000 0.256 594 Q C -0.144 175.822 176.000 -0.056 0.000 1.048 594 Q CA 0.041 55.805 55.803 -0.064 0.000 0.922 594 Q CB 0.483 29.195 28.738 -0.043 0.000 1.288 594 Q HN 0.644 nan 8.270 nan 0.000 0.484 595 L N 0.748 121.939 121.223 -0.052 0.000 2.334 595 L HA 0.379 4.729 4.340 0.016 0.000 0.275 595 L C 0.212 177.081 176.870 -0.002 0.000 1.036 595 L CA -0.561 54.265 54.840 -0.023 0.000 0.807 595 L CB 1.660 43.707 42.059 -0.019 0.000 1.231 595 L HN 0.711 nan 8.230 nan 0.000 0.438 596 S N -0.032 115.677 115.700 0.015 0.000 2.669 596 S HA 0.262 4.742 4.470 0.016 0.000 0.270 596 S C 0.970 175.597 174.600 0.045 0.000 1.225 596 S CA -0.525 57.689 58.200 0.023 0.000 0.991 596 S CB 1.494 64.706 63.200 0.021 0.000 0.987 596 S HN 0.558 nan 8.310 nan 0.000 0.552 597 S N 0.628 116.358 115.700 0.051 0.000 2.383 597 S HA -0.106 4.374 4.470 0.016 0.000 0.229 597 S C 1.764 176.422 174.600 0.097 0.000 1.030 597 S CA 1.272 59.523 58.200 0.084 0.000 1.002 597 S CB -0.449 62.786 63.200 0.057 0.000 0.829 597 S HN 0.756 nan 8.310 nan 0.000 0.467 598 K N 0.819 121.257 120.400 0.062 0.000 2.097 598 K HA -0.126 4.204 4.320 0.016 0.000 0.205 598 K C 1.369 178.011 176.600 0.070 0.000 1.050 598 K CA 1.361 57.683 56.287 0.058 0.000 0.938 598 K CB -0.124 32.394 32.500 0.031 0.000 0.718 598 K HN 0.202 nan 8.250 nan 0.000 0.442 599 D N 0.983 121.421 120.400 0.063 0.000 2.117 599 D HA -0.165 4.485 4.640 0.016 0.000 0.197 599 D C 1.963 178.309 176.300 0.077 0.000 0.987 599 D CA 0.973 55.015 54.000 0.069 0.000 0.829 599 D CB -0.120 40.718 40.800 0.063 0.000 0.961 599 D HN 0.212 nan 8.370 nan 0.000 0.460 600 L N 0.342 121.608 121.223 0.073 0.000 2.056 600 L HA -0.127 4.223 4.340 0.016 0.000 0.207 600 L C 2.512 179.424 176.870 0.071 0.000 1.078 600 L CA 0.619 55.468 54.840 0.014 0.000 0.749 600 L CB -0.352 41.711 42.059 0.006 0.000 0.901 600 L HN -0.059 nan 8.230 nan 0.000 0.433 601 V N -1.275 118.774 119.914 0.224 0.000 2.626 601 V HA -0.232 3.898 4.120 0.016 0.000 0.252 601 V C 2.633 178.858 176.094 0.218 0.000 1.067 601 V CA 1.790 64.264 62.300 0.291 0.000 1.081 601 V CB -0.177 31.780 31.823 0.224 0.000 0.686 601 V HN 0.428 nan 8.190 nan 0.000 0.468 602 S N -1.106 114.687 115.700 0.154 0.000 2.387 602 S HA -0.198 4.282 4.470 0.016 0.000 0.226 602 S C 2.082 176.794 174.600 0.188 0.000 1.026 602 S CA 1.774 60.071 58.200 0.161 0.000 0.972 602 S CB -0.453 62.807 63.200 0.100 0.000 0.814 602 S HN 0.672 nan 8.310 nan 0.000 0.477 603 C N 1.618 120.988 119.300 0.118 0.000 2.432 603 C HA 0.062 4.532 4.460 0.016 0.000 0.277 603 C C 3.101 178.163 174.990 0.119 0.000 1.249 603 C CA 0.695 59.756 59.018 0.071 0.000 1.725 603 C CB -1.667 26.075 27.740 0.004 0.000 2.028 603 C HN 0.738 nan 8.230 nan 0.000 0.477 604 A N -0.550 122.362 122.820 0.153 0.000 1.883 604 A HA -0.249 4.081 4.320 0.016 0.000 0.217 604 A C 2.008 179.824 177.584 0.385 0.000 1.186 604 A CA 2.012 54.213 52.037 0.274 0.000 0.624 604 A CB -1.107 18.075 19.000 0.303 0.000 0.822 604 A HN 0.681 nan 8.150 nan 0.000 0.444 605 Y N 0.675 121.098 120.300 0.205 0.000 2.128 605 Y HA -0.295 4.267 4.550 0.020 0.000 0.284 605 Y C 2.512 178.478 175.900 0.109 0.000 1.154 605 Y CA 2.441 60.634 58.100 0.155 0.000 1.149 605 Y CB -0.551 37.974 38.460 0.110 0.000 0.976 605 Y HN 0.459 nan 8.280 nan 0.000 0.505 606 Q N -0.827 118.988 119.800 0.025 0.000 2.124 606 Q HA -0.170 4.180 4.340 0.016 0.000 0.202 606 Q C 2.313 178.261 176.000 -0.087 0.000 0.977 606 Q CA 1.980 57.733 55.803 -0.082 0.000 0.850 606 Q CB -0.284 28.474 28.738 0.032 0.000 0.901 606 Q HN 0.421 nan 8.270 nan 0.000 0.429 607 V N 0.756 120.685 119.914 0.024 0.000 2.358 607 V HA -0.235 3.894 4.120 0.016 0.000 0.246 607 V C 2.232 178.247 176.094 -0.132 0.000 1.047 607 V CA 1.707 64.039 62.300 0.053 0.000 1.035 607 V CB -0.883 31.111 31.823 0.286 0.000 0.658 607 V HN 0.379 nan 8.190 nan 0.000 0.452 608 A N -0.346 122.369 122.820 -0.174 0.000 1.972 608 A HA -0.202 4.128 4.320 0.016 0.000 0.219 608 A C 2.405 179.754 177.584 -0.392 0.000 1.169 608 A CA 1.580 53.351 52.037 -0.444 0.000 0.635 608 A CB -0.463 18.389 19.000 -0.246 0.000 0.810 608 A HN 0.464 nan 8.150 nan 0.000 0.446 609 R N -1.014 119.263 120.500 -0.372 0.000 2.075 609 R HA -0.090 4.260 4.340 0.016 0.000 0.232 609 R C 2.444 178.556 176.300 -0.314 0.000 1.126 609 R CA 1.102 57.004 56.100 -0.330 0.000 0.963 609 R CB -0.594 29.502 30.300 -0.340 0.000 0.858 609 R HN 0.537 nan 8.270 nan 0.000 0.435 610 G N 0.913 109.558 108.800 -0.260 0.000 2.421 610 G HA2 -0.249 3.721 3.960 0.016 0.000 0.216 610 G HA3 -0.249 3.721 3.960 0.016 0.000 0.216 610 G C 1.380 176.039 174.900 -0.402 0.000 1.171 610 G CA 0.528 45.462 45.100 -0.276 0.000 0.775 610 G HN 0.080 nan 8.290 nan 0.000 0.543 611 M N 0.545 119.818 119.600 -0.544 0.000 2.117 611 M HA -0.002 4.488 4.480 0.016 0.000 0.262 611 M C 2.241 178.076 176.300 -0.777 0.000 1.065 611 M CA 1.139 55.912 55.300 -0.880 0.000 1.114 611 M CB -1.150 30.384 32.600 -1.777 0.000 1.361 611 M HN 0.484 nan 8.290 nan 0.000 0.408 612 E N -0.589 119.278 120.200 -0.556 0.000 2.085 612 E HA -0.266 4.094 4.350 0.016 0.000 0.194 612 E C 2.081 178.521 176.600 -0.267 0.000 0.994 612 E CA 1.444 57.678 56.400 -0.276 0.000 0.801 612 E CB -0.239 29.362 29.700 -0.166 0.000 0.743 612 E HN 0.505 nan 8.360 nan 0.000 0.453 613 Y N 0.985 120.999 120.300 -0.476 0.000 2.163 613 Y HA -0.168 4.399 4.550 0.028 0.000 0.288 613 Y C 2.018 177.695 175.900 -0.372 0.000 1.136 613 Y CA 1.624 59.441 58.100 -0.470 0.000 1.147 613 Y CB -0.243 37.727 38.460 -0.817 0.000 0.987 613 Y HN 0.019 nan 8.280 nan 0.000 0.509 614 L N -0.239 120.782 121.223 -0.337 0.000 2.042 614 L HA -0.274 4.076 4.340 0.016 0.000 0.210 614 L C 2.781 179.474 176.870 -0.294 0.000 1.076 614 L CA 1.305 55.940 54.840 -0.343 0.000 0.749 614 L CB -1.003 40.875 42.059 -0.302 0.000 0.893 614 L HN 0.384 nan 8.230 nan 0.000 0.432 615 A N 0.009 122.645 122.820 -0.307 0.000 1.902 615 A HA -0.233 4.097 4.320 0.016 0.000 0.217 615 A C 2.510 179.858 177.584 -0.394 0.000 1.181 615 A CA 2.013 53.816 52.037 -0.391 0.000 0.623 615 A CB -0.773 18.017 19.000 -0.349 0.000 0.818 615 A HN 0.530 nan 8.150 nan 0.000 0.443 616 S N -0.681 114.813 115.700 -0.342 0.000 2.419 616 S HA -0.088 4.392 4.470 0.016 0.000 0.233 616 S C 1.355 175.777 174.600 -0.297 0.000 1.016 616 S CA 1.294 59.319 58.200 -0.292 0.000 0.974 616 S CB -0.175 62.858 63.200 -0.278 0.000 0.786 616 S HN 0.385 nan 8.310 nan 0.000 0.492 617 K N 0.726 120.898 120.400 -0.380 0.000 2.469 617 K HA 0.246 4.576 4.320 0.016 0.000 0.201 617 K C -0.118 176.397 176.600 -0.141 0.000 1.028 617 K CA 0.003 56.105 56.287 -0.309 0.000 1.170 617 K CB 0.062 32.294 32.500 -0.448 0.000 0.874 617 K HN 0.260 nan 8.250 nan 0.000 0.507 618 K N -1.064 119.290 120.400 -0.077 0.000 3.281 618 K HA -0.164 4.165 4.320 0.016 0.000 0.295 618 K C -0.234 176.449 176.600 0.139 0.000 1.233 618 K CA 0.530 56.862 56.287 0.076 0.000 0.866 618 K CB -2.756 29.769 32.500 0.041 0.000 1.265 618 K HN 0.418 nan 8.250 nan 0.000 0.482 619 C N 0.888 120.253 119.300 0.107 0.000 2.295 619 C HA 0.673 5.143 4.460 0.016 0.000 0.331 619 C C 0.419 175.524 174.990 0.192 0.000 1.280 619 C CA -1.079 58.001 59.018 0.103 0.000 1.746 619 C CB -0.289 27.465 27.740 0.024 0.000 2.328 619 C HN 0.365 nan 8.230 nan 0.000 0.521 620 I N 7.126 127.780 120.570 0.140 0.000 2.321 620 I HA 0.225 4.405 4.170 0.016 0.000 0.291 620 I C 1.406 177.621 176.117 0.163 0.000 0.998 620 I CA -0.359 61.039 61.300 0.163 0.000 1.227 620 I CB 0.951 38.982 38.000 0.052 0.000 1.368 620 I HN 0.818 nan 8.210 nan 0.000 0.466 621 H N 7.262 126.418 119.070 0.143 0.000 2.299 621 H HA -0.010 4.560 4.556 0.023 0.000 0.302 621 H C 1.169 176.550 175.328 0.089 0.000 1.078 621 H CA 1.939 58.066 56.048 0.131 0.000 1.323 621 H CB 0.427 30.278 29.762 0.149 0.000 1.381 621 H HN 0.626 nan 8.280 nan 0.000 0.498 622 R N -0.961 119.759 120.500 0.368 0.000 3.749 622 R HA -0.186 4.164 4.340 0.016 0.000 0.476 622 R C -0.442 176.043 176.300 0.309 0.000 0.814 622 R CA 1.293 57.549 56.100 0.260 0.000 1.494 622 R CB -1.517 28.696 30.300 -0.144 0.000 2.164 622 R HN 0.369 nan 8.270 nan 0.000 0.473 623 D N 0.155 120.800 120.400 0.408 0.000 3.256 623 D HA 0.150 4.800 4.640 0.016 0.000 0.332 623 D C -1.239 174.950 176.300 -0.185 0.000 1.327 623 D CA -0.417 53.691 54.000 0.180 0.000 0.735 623 D CB 0.396 41.302 40.800 0.176 0.000 1.280 623 D HN 0.055 nan 8.370 nan 0.000 0.572 624 L N 1.586 122.634 121.223 -0.291 0.000 2.361 624 L HA 0.708 5.058 4.340 0.016 0.000 0.278 624 L C -0.475 176.334 176.870 -0.103 0.000 1.113 624 L CA 0.324 54.937 54.840 -0.379 0.000 0.849 624 L CB 0.442 42.443 42.059 -0.097 0.000 1.155 624 L HN 0.251 nan 8.230 nan 0.000 0.452 625 A N 3.896 126.606 122.820 -0.185 0.000 2.586 625 A HA 0.716 5.045 4.320 0.016 0.000 0.290 625 A C 0.441 177.963 177.584 -0.104 0.000 1.086 625 A CA -0.149 51.736 52.037 -0.253 0.000 0.665 625 A CB 0.475 18.929 19.000 -0.910 0.000 1.279 625 A HN 0.997 nan 8.150 nan 0.000 0.423 626 A N 0.225 123.044 122.820 -0.002 0.000 2.070 626 A HA -0.096 4.234 4.320 0.016 0.000 0.220 626 A C 1.924 179.492 177.584 -0.026 0.000 1.159 626 A CA 1.836 53.891 52.037 0.030 0.000 0.656 626 A CB -0.598 18.463 19.000 0.102 0.000 0.800 626 A HN 0.968 nan 8.150 nan 0.000 0.453 627 R N -0.704 119.734 120.500 -0.105 0.000 2.148 627 R HA -0.002 4.348 4.340 0.016 0.000 0.227 627 R C 0.302 176.561 176.300 -0.068 0.000 1.103 627 R CA 1.446 57.489 56.100 -0.095 0.000 0.983 627 R CB -0.427 29.772 30.300 -0.169 0.000 0.874 627 R HN 0.308 nan 8.270 nan 0.000 0.451 628 N N 0.934 119.588 118.700 -0.076 0.000 2.295 628 N HA 0.135 4.885 4.740 0.016 0.000 0.221 628 N C -1.129 174.402 175.510 0.035 0.000 1.129 628 N CA 0.091 53.138 53.050 -0.005 0.000 0.836 628 N CB 1.414 39.916 38.487 0.024 0.000 1.040 628 N HN -0.020 nan 8.380 nan 0.000 0.494 629 V N 1.850 121.769 119.914 0.007 0.000 2.483 629 V HA 0.423 4.553 4.120 0.016 0.000 0.297 629 V C -0.063 176.016 176.094 -0.024 0.000 1.027 629 V CA -0.699 61.607 62.300 0.011 0.000 0.855 629 V CB 2.200 34.027 31.823 0.007 0.000 0.995 629 V HN 0.008 nan 8.190 nan 0.000 0.424 630 L N 4.950 126.154 121.223 -0.031 0.000 2.344 630 L HA 0.712 5.062 4.340 0.016 0.000 0.272 630 L C -0.567 176.226 176.870 -0.129 0.000 1.035 630 L CA -0.970 53.827 54.840 -0.071 0.000 0.807 630 L CB 2.020 44.046 42.059 -0.055 0.000 1.237 630 L HN 0.319 nan 8.230 nan 0.000 0.442 631 V N 0.131 119.937 119.914 -0.181 0.000 2.384 631 V HA 0.343 4.473 4.120 0.016 0.000 0.287 631 V C 0.453 176.425 176.094 -0.203 0.000 1.020 631 V CA -0.692 61.455 62.300 -0.256 0.000 0.850 631 V CB 1.415 32.949 31.823 -0.481 0.000 0.987 631 V HN 0.921 nan 8.190 nan 0.000 0.436 632 T N 0.573 115.023 114.554 -0.173 0.000 2.816 632 T HA 0.224 4.584 4.350 0.016 0.000 0.282 632 T C 1.049 175.680 174.700 -0.116 0.000 0.993 632 T CA -0.054 61.950 62.100 -0.161 0.000 0.994 632 T CB 1.134 69.934 68.868 -0.113 0.000 1.025 632 T HN 0.619 nan 8.240 nan 0.000 0.529 633 E N 0.171 120.311 120.200 -0.099 0.000 2.219 633 E HA -0.164 4.196 4.350 0.016 0.000 0.198 633 E C 1.185 177.777 176.600 -0.012 0.000 0.998 633 E CA 1.556 57.933 56.400 -0.039 0.000 0.818 633 E CB -0.442 29.250 29.700 -0.013 0.000 0.741 633 E HN 0.694 nan 8.360 nan 0.000 0.477 634 D N 0.031 120.417 120.400 -0.023 0.000 2.325 634 D HA 0.007 4.657 4.640 0.016 0.000 0.225 634 D C -0.220 176.074 176.300 -0.011 0.000 1.096 634 D CA 0.074 54.069 54.000 -0.009 0.000 0.844 634 D CB 0.033 40.825 40.800 -0.012 0.000 0.925 634 D HN 0.141 nan 8.370 nan 0.000 0.513 635 N N 0.448 119.131 118.700 -0.028 0.000 2.758 635 N HA -0.142 4.607 4.740 0.016 0.000 0.248 635 N C -0.782 174.677 175.510 -0.085 0.000 1.076 635 N CA 0.270 53.287 53.050 -0.056 0.000 0.696 635 N CB -1.508 37.001 38.487 0.037 0.000 0.979 635 N HN 0.099 nan 8.380 nan 0.000 0.550 636 V N 1.461 121.319 119.914 -0.093 0.000 2.394 636 V HA 0.347 4.477 4.120 0.016 0.000 0.282 636 V C 0.827 176.856 176.094 -0.107 0.000 1.031 636 V CA -0.582 61.672 62.300 -0.078 0.000 0.881 636 V CB 1.595 33.381 31.823 -0.062 0.000 0.982 636 V HN 0.095 nan 8.190 nan 0.000 0.451 637 M N 5.208 124.753 119.600 -0.092 0.000 2.188 637 M HA 0.403 4.893 4.480 0.016 0.000 0.354 637 M C -0.211 176.058 176.300 -0.052 0.000 1.342 637 M CA 0.274 55.519 55.300 -0.092 0.000 1.117 637 M CB 0.042 32.607 32.600 -0.060 0.000 1.670 637 M HN 0.507 nan 8.290 nan 0.000 0.466 638 K N 3.780 124.156 120.400 -0.040 0.000 2.507 638 K HA 0.566 4.896 4.320 0.016 0.000 0.252 638 K C -0.860 175.769 176.600 0.049 0.000 0.943 638 K CA -0.571 55.718 56.287 0.004 0.000 0.808 638 K CB 2.165 34.667 32.500 0.003 0.000 1.142 638 K HN 0.588 nan 8.250 nan 0.000 0.426 639 I N 2.709 123.330 120.570 0.086 0.000 2.556 639 I HA 0.126 4.306 4.170 0.016 0.000 0.284 639 I C 0.374 176.680 176.117 0.315 0.000 1.114 639 I CA 0.184 61.586 61.300 0.170 0.000 1.418 639 I CB 1.009 39.095 38.000 0.144 0.000 1.394 639 I HN 0.628 nan 8.210 nan 0.000 0.552 640 A N 3.590 126.578 122.820 0.280 0.000 2.386 640 A HA 0.602 4.932 4.320 0.016 0.000 0.308 640 A C 0.035 177.700 177.584 0.136 0.000 1.128 640 A CA -0.441 51.700 52.037 0.174 0.000 0.789 640 A CB 0.962 20.000 19.000 0.063 0.000 1.325 640 A HN 0.770 nan 8.150 nan 0.000 0.437 641 D N -1.404 118.903 120.400 -0.155 0.000 3.012 641 D HA -0.215 4.434 4.640 0.016 0.000 0.222 641 D C 0.331 176.359 176.300 -0.454 0.000 1.167 641 D CA 1.945 55.796 54.000 -0.248 0.000 0.854 641 D CB -1.826 38.938 40.800 -0.061 0.000 1.107 641 D HN 0.691 nan 8.370 nan 0.000 0.421 642 F N -1.838 117.890 119.950 -0.371 0.000 2.558 642 F HA 0.300 4.821 4.527 -0.010 0.000 0.298 642 F C 2.010 177.638 175.800 -0.286 0.000 1.119 642 F CA 0.729 58.422 58.000 -0.513 0.000 1.451 642 F CB -0.384 38.471 39.000 -0.242 0.000 1.091 642 F HN 0.009 nan 8.300 nan 0.000 0.563 643 G N 0.868 109.380 108.800 -0.480 0.000 3.277 643 G HA2 0.237 4.207 3.960 0.016 0.000 0.243 643 G HA3 0.237 4.207 3.960 0.016 0.000 0.243 643 G C 0.032 174.805 174.900 -0.212 0.000 1.107 643 G CA -0.225 44.728 45.100 -0.245 0.000 0.771 643 G HN 0.157 nan 8.290 nan 0.000 0.544 644 L N 1.922 123.004 121.223 -0.235 0.000 2.514 644 L HA 0.439 4.789 4.340 0.016 0.000 0.280 644 L C 0.858 177.659 176.870 -0.116 0.000 1.223 644 L CA -0.228 54.513 54.840 -0.165 0.000 0.864 644 L CB 0.726 42.693 42.059 -0.153 0.000 1.118 644 L HN 0.137 nan 8.230 nan 0.000 0.494 645 A N 3.966 126.733 122.820 -0.088 0.000 2.328 645 A HA 0.866 5.196 4.320 0.016 0.000 0.284 645 A C 0.141 177.693 177.584 -0.053 0.000 1.160 645 A CA 0.140 52.139 52.037 -0.064 0.000 0.818 645 A CB 0.306 19.278 19.000 -0.046 0.000 1.087 645 A HN 0.876 nan 8.150 nan 0.000 0.504 646 R N 1.731 122.196 120.500 -0.057 0.000 2.643 646 R HA 0.604 4.954 4.340 0.016 0.000 0.269 646 R C -1.691 174.579 176.300 -0.049 0.000 1.037 646 R CA -0.536 55.535 56.100 -0.048 0.000 0.894 646 R CB 1.034 31.287 30.300 -0.079 0.000 1.238 646 R HN 0.815 nan 8.270 nan 0.000 0.459 647 D N 2.395 122.793 120.400 -0.004 0.000 2.454 647 D HA 0.175 4.825 4.640 0.016 0.000 0.225 647 D C 1.546 177.810 176.300 -0.060 0.000 1.081 647 D CA -0.458 53.529 54.000 -0.022 0.000 0.864 647 D CB 0.896 41.746 40.800 0.082 0.000 1.040 647 D HN 0.603 nan 8.370 nan 0.000 0.517 648 I N 1.227 121.694 120.570 -0.172 0.000 2.335 648 I HA -0.208 3.971 4.170 0.016 0.000 0.251 648 I C 0.719 176.729 176.117 -0.178 0.000 1.129 648 I CA 1.279 62.468 61.300 -0.185 0.000 1.402 648 I CB -0.399 37.440 38.000 -0.267 0.000 1.069 648 I HN 0.259 nan 8.210 nan 0.000 0.424 649 H N -0.425 118.593 119.070 -0.087 0.000 2.592 649 H HA 0.207 4.773 4.556 0.017 0.000 0.291 649 H C 0.102 175.326 175.328 -0.174 0.000 1.052 649 H CA 0.304 56.263 56.048 -0.148 0.000 1.175 649 H CB -0.238 29.393 29.762 -0.218 0.000 1.378 649 H HN 0.574 nan 8.280 nan 0.000 0.576 650 H N -0.718 118.392 119.070 0.065 0.000 3.124 650 H HA 0.209 4.775 4.556 0.016 0.000 0.250 650 H C -0.302 175.046 175.328 0.033 0.000 1.184 650 H CA -0.281 55.791 56.048 0.041 0.000 1.013 650 H CB 0.861 30.647 29.762 0.040 0.000 1.891 650 H HN 0.180 nan 8.280 nan 0.000 0.687 651 I N 2.045 122.699 120.570 0.140 0.000 2.396 651 I HA -0.028 4.152 4.170 0.016 0.000 0.289 651 I C 0.058 176.258 176.117 0.139 0.000 1.056 651 I CA -0.135 61.264 61.300 0.164 0.000 1.365 651 I CB 0.648 38.814 38.000 0.277 0.000 1.407 651 I HN 0.203 nan 8.210 nan 0.000 0.509 652 D N 6.296 126.805 120.400 0.181 0.000 2.352 652 D HA 0.021 4.671 4.640 0.016 0.000 0.245 652 D C 0.693 177.201 176.300 0.347 0.000 1.224 652 D CA 0.046 54.169 54.000 0.204 0.000 0.879 652 D CB 0.498 41.398 40.800 0.166 0.000 1.057 652 D HN 0.270 nan 8.370 nan 0.000 0.491 653 Y N 2.549 122.936 120.300 0.145 0.000 2.421 653 Y HA -0.093 4.465 4.550 0.015 0.000 0.292 653 Y C 0.550 176.379 175.900 -0.118 0.000 1.136 653 Y CA 0.619 58.733 58.100 0.023 0.000 1.255 653 Y CB -0.547 37.925 38.460 0.021 0.000 0.991 653 Y HN 0.538 nan 8.280 nan 0.000 0.552 654 Y N 0.692 121.122 120.300 0.217 0.000 2.928 654 Y HA 0.290 4.850 4.550 0.017 0.000 0.390 654 Y C 0.463 176.419 175.900 0.093 0.000 1.101 654 Y CA -0.407 57.763 58.100 0.116 0.000 1.777 654 Y CB -0.005 38.508 38.460 0.088 0.000 1.720 654 Y HN -0.225 nan 8.280 nan 0.000 0.484 655 K N 1.456 121.961 120.400 0.176 0.000 2.541 655 K HA 0.384 4.714 4.320 0.016 0.000 0.250 655 K C -0.833 175.826 176.600 0.099 0.000 0.950 655 K CA -0.676 55.692 56.287 0.135 0.000 0.805 655 K CB 1.216 33.796 32.500 0.133 0.000 1.166 655 K HN 0.167 nan 8.250 nan 0.000 0.430 656 K N 1.317 121.769 120.400 0.086 0.000 2.090 656 K HA 0.192 4.522 4.320 0.016 0.000 0.250 656 K C 0.457 177.095 176.600 0.063 0.000 1.004 656 K CA -0.547 55.785 56.287 0.076 0.000 0.919 656 K CB 1.164 33.707 32.500 0.072 0.000 1.045 656 K HN 0.736 nan 8.250 nan 0.000 0.471 657 T N -2.404 112.185 114.554 0.058 0.000 2.732 657 T HA 0.108 4.468 4.350 0.016 0.000 0.287 657 T C 1.733 176.453 174.700 0.033 0.000 0.993 657 T CA 0.125 62.244 62.100 0.032 0.000 0.966 657 T CB 0.365 69.236 68.868 0.006 0.000 1.047 657 T HN 0.736 nan 8.240 nan 0.000 0.527 658 T N -0.026 114.541 114.554 0.021 0.000 2.803 658 T HA -0.126 4.234 4.350 0.016 0.000 0.269 658 T C 1.796 176.515 174.700 0.031 0.000 1.052 658 T CA 1.882 63.996 62.100 0.024 0.000 1.136 658 T CB -0.893 67.984 68.868 0.016 0.000 0.864 658 T HN 0.685 nan 8.240 nan 0.000 0.467 659 N N 0.199 118.921 118.700 0.035 0.000 2.461 659 N HA 0.261 5.011 4.740 0.016 0.000 0.188 659 N C 1.091 176.637 175.510 0.060 0.000 1.134 659 N CA 1.074 54.153 53.050 0.047 0.000 0.878 659 N CB -0.146 38.373 38.487 0.053 0.000 0.972 659 N HN 0.593 nan 8.380 nan 0.000 0.456 660 G N 0.359 109.195 108.800 0.060 0.000 2.171 660 G HA2 -0.263 3.707 3.960 0.016 0.000 0.238 660 G HA3 -0.263 3.707 3.960 0.016 0.000 0.238 660 G C -0.142 174.811 174.900 0.090 0.000 1.039 660 G CA -0.128 45.013 45.100 0.068 0.000 0.759 660 G HN 0.362 nan 8.290 nan 0.000 0.501 661 R N -1.259 119.308 120.500 0.111 0.000 2.828 661 R HA 0.741 5.091 4.340 0.016 0.000 0.264 661 R C -0.064 176.337 176.300 0.168 0.000 1.022 661 R CA -0.996 55.206 56.100 0.170 0.000 1.021 661 R CB 1.213 31.679 30.300 0.277 0.000 1.163 661 R HN 0.142 nan 8.270 nan 0.000 0.494 662 L N 2.763 124.108 121.223 0.204 0.000 2.264 662 L HA 0.283 4.633 4.340 0.016 0.000 0.287 662 L C -1.763 175.273 176.870 0.276 0.000 1.039 662 L CA -1.797 53.132 54.840 0.148 0.000 0.829 662 L CB 1.636 43.710 42.059 0.024 0.000 1.211 662 L HN 0.305 nan 8.230 nan 0.000 0.427 663 P HA -0.217 nan 4.420 nan 0.000 0.218 663 P C 1.665 179.134 177.300 0.282 0.000 1.146 663 P CA 1.020 64.281 63.100 0.268 0.000 0.820 663 P CB 0.078 31.841 31.700 0.105 0.000 0.778 664 V N -2.497 117.452 119.914 0.058 0.000 3.026 664 V HA -0.172 3.958 4.120 0.016 0.000 0.265 664 V C 1.621 177.683 176.094 -0.054 0.000 1.121 664 V CA 1.503 63.728 62.300 -0.125 0.000 1.142 664 V CB -1.380 30.228 31.823 -0.358 0.000 0.730 664 V HN 0.106 nan 8.190 nan 0.000 0.503 665 K N -0.974 119.464 120.400 0.063 0.000 2.525 665 K HA 0.062 4.392 4.320 0.016 0.000 0.192 665 K C 1.398 177.883 176.600 -0.191 0.000 1.029 665 K CA 0.786 57.008 56.287 -0.109 0.000 1.029 665 K CB -0.051 32.290 32.500 -0.265 0.000 0.814 665 K HN 0.658 nan 8.250 nan 0.000 0.503 666 W N 0.210 121.556 121.300 0.077 0.000 2.998 666 W HA 0.262 4.933 4.660 0.017 0.000 0.336 666 W C 0.059 176.699 176.519 0.200 0.000 1.112 666 W CA -0.388 57.063 57.345 0.177 0.000 1.682 666 W CB 0.365 29.913 29.460 0.147 0.000 1.065 666 W HN -0.029 nan 8.180 nan 0.000 0.570 667 M N 0.883 120.584 119.600 0.168 0.000 2.211 667 M HA 0.361 4.850 4.480 0.016 0.000 0.356 667 M C 0.659 176.630 176.300 -0.548 0.000 1.216 667 M CA -0.133 55.114 55.300 -0.089 0.000 1.134 667 M CB 1.092 33.576 32.600 -0.194 0.000 1.564 667 M HN -0.261 nan 8.290 nan 0.000 0.463 668 A N 4.524 126.916 122.820 -0.713 0.000 2.425 668 A HA 0.279 4.609 4.320 0.016 0.000 0.242 668 A C -1.823 175.150 177.584 -1.019 0.000 1.077 668 A CA -1.215 50.031 52.037 -1.318 0.000 0.781 668 A CB -0.364 18.285 19.000 -0.586 0.000 1.020 668 A HN 0.628 nan 8.150 nan 0.000 0.494 669 P HA -0.229 nan 4.420 nan 0.000 0.216 669 P C 1.427 178.455 177.300 -0.453 0.000 1.153 669 P CA 1.738 64.410 63.100 -0.713 0.000 0.858 669 P CB 0.087 31.579 31.700 -0.346 0.000 0.789 670 E N 0.085 120.094 120.200 -0.318 0.000 2.153 670 E HA -0.170 4.190 4.350 0.016 0.000 0.194 670 E C 1.842 178.265 176.600 -0.294 0.000 0.988 670 E CA 1.727 58.010 56.400 -0.195 0.000 0.811 670 E CB -1.068 28.554 29.700 -0.130 0.000 0.746 670 E HN 0.155 nan 8.360 nan 0.000 0.466 671 A N 1.491 124.027 122.820 -0.472 0.000 1.872 671 A HA -0.021 4.309 4.320 0.016 0.000 0.214 671 A C 2.253 179.534 177.584 -0.505 0.000 1.187 671 A CA 1.165 52.770 52.037 -0.720 0.000 0.614 671 A CB -0.597 17.814 19.000 -0.982 0.000 0.826 671 A HN 0.271 nan 8.150 nan 0.000 0.442 672 L N -1.379 119.536 121.223 -0.513 0.000 2.005 672 L HA -0.038 4.312 4.340 0.016 0.000 0.207 672 L C 2.121 178.819 176.870 -0.287 0.000 1.072 672 L CA 2.088 56.639 54.840 -0.482 0.000 0.744 672 L CB -0.688 40.864 42.059 -0.844 0.000 0.895 672 L HN 0.338 nan 8.230 nan 0.000 0.433 673 F N -0.379 119.469 119.950 -0.169 0.000 2.219 673 F HA 0.009 4.547 4.527 0.017 0.000 0.294 673 F C 1.984 177.723 175.800 -0.102 0.000 1.086 673 F CA 0.788 58.693 58.000 -0.158 0.000 1.330 673 F CB -0.705 38.180 39.000 -0.192 0.000 1.047 673 F HN 0.158 nan 8.300 nan 0.000 0.495 674 D N -0.518 119.918 120.400 0.061 0.000 2.398 674 D HA 0.112 4.762 4.640 0.016 0.000 0.210 674 D C 0.441 176.742 176.300 0.002 0.000 1.094 674 D CA 0.039 54.056 54.000 0.027 0.000 0.839 674 D CB 0.078 40.883 40.800 0.008 0.000 0.963 674 D HN 0.098 nan 8.370 nan 0.000 0.506 675 R N 0.293 120.762 120.500 -0.051 0.000 3.525 675 R HA -0.166 4.184 4.340 0.016 0.000 0.276 675 R C -0.455 175.817 176.300 -0.046 0.000 1.116 675 R CA 0.404 56.484 56.100 -0.033 0.000 0.745 675 R CB -2.146 28.199 30.300 0.076 0.000 1.185 675 R HN 0.274 nan 8.270 nan 0.000 0.454 676 I N 1.209 121.669 120.570 -0.183 0.000 2.337 676 I HA 0.219 4.399 4.170 0.016 0.000 0.285 676 I C -0.087 175.907 176.117 -0.206 0.000 1.041 676 I CA -0.657 60.583 61.300 -0.100 0.000 1.199 676 I CB 0.548 38.509 38.000 -0.065 0.000 1.370 676 I HN -0.057 nan 8.210 nan 0.000 0.470 677 Y N 4.714 124.997 120.300 -0.029 0.000 2.326 677 Y HA 0.518 5.079 4.550 0.019 0.000 0.337 677 Y C 0.897 176.772 175.900 -0.040 0.000 1.023 677 Y CA -0.380 57.708 58.100 -0.019 0.000 1.143 677 Y CB 1.674 40.126 38.460 -0.013 0.000 1.183 677 Y HN 0.559 nan 8.280 nan 0.000 0.485 678 T N -2.619 111.992 114.554 0.095 0.000 2.778 678 T HA 0.250 4.610 4.350 0.016 0.000 0.293 678 T C 0.444 175.164 174.700 0.034 0.000 1.144 678 T CA -0.836 61.251 62.100 -0.022 0.000 1.010 678 T CB 1.084 69.948 68.868 -0.008 0.000 1.325 678 T HN 0.616 nan 8.240 nan 0.000 0.515 679 H N -0.063 119.093 119.070 0.145 0.000 2.489 679 H HA 0.007 4.566 4.556 0.005 0.000 0.293 679 H C 2.017 177.442 175.328 0.161 0.000 1.066 679 H CA 1.615 57.776 56.048 0.189 0.000 1.305 679 H CB -0.003 29.854 29.762 0.158 0.000 1.386 679 H HN 0.627 nan 8.280 nan 0.000 0.551 680 Q N 0.372 120.290 119.800 0.196 0.000 2.123 680 Q HA -0.086 4.264 4.340 0.016 0.000 0.199 680 Q C 2.546 178.659 176.000 0.189 0.000 0.966 680 Q CA 1.710 57.595 55.803 0.137 0.000 0.845 680 Q CB 0.165 28.962 28.738 0.098 0.000 0.907 680 Q HN 0.452 nan 8.270 nan 0.000 0.439 681 S N 0.670 116.476 115.700 0.176 0.000 2.402 681 S HA -0.144 4.336 4.470 0.016 0.000 0.229 681 S C 1.256 176.054 174.600 0.330 0.000 1.021 681 S CA 1.143 59.457 58.200 0.191 0.000 0.974 681 S CB -0.175 63.045 63.200 0.034 0.000 0.800 681 S HN 0.215 nan 8.310 nan 0.000 0.484 682 D N 1.646 122.257 120.400 0.353 0.000 2.144 682 D HA -0.020 4.630 4.640 0.016 0.000 0.199 682 D C 2.036 178.631 176.300 0.492 0.000 0.984 682 D CA 0.754 55.030 54.000 0.460 0.000 0.834 682 D CB -0.438 40.690 40.800 0.547 0.000 0.955 682 D HN 0.303 nan 8.370 nan 0.000 0.465 683 V N 0.870 120.941 119.914 0.261 0.000 2.343 683 V HA -0.194 3.936 4.120 0.016 0.000 0.247 683 V C 2.168 178.438 176.094 0.294 0.000 1.051 683 V CA 1.221 63.546 62.300 0.042 0.000 1.036 683 V CB -0.460 31.229 31.823 -0.222 0.000 0.654 683 V HN 0.400 nan 8.190 nan 0.000 0.451 684 W N 1.301 122.726 121.300 0.208 0.000 2.333 684 W HA -0.230 4.439 4.660 0.014 0.000 0.316 684 W C 2.499 179.258 176.519 0.400 0.000 1.215 684 W CA 2.237 59.774 57.345 0.319 0.000 1.278 684 W CB -0.710 28.895 29.460 0.241 0.000 1.154 684 W HN 0.332 nan 8.180 nan 0.000 0.486 685 S N 0.771 116.894 115.700 0.705 0.000 2.383 685 S HA -0.244 4.236 4.470 0.016 0.000 0.229 685 S C 1.553 176.477 174.600 0.540 0.000 1.030 685 S CA 1.643 60.223 58.200 0.633 0.000 1.002 685 S CB -1.030 62.489 63.200 0.532 0.000 0.829 685 S HN 0.321 nan 8.310 nan 0.000 0.467 686 F N 2.557 122.720 119.950 0.354 0.000 2.234 686 F HA 0.039 4.578 4.527 0.020 0.000 0.299 686 F C 2.211 178.127 175.800 0.195 0.000 1.087 686 F CA 0.954 59.132 58.000 0.296 0.000 1.340 686 F CB -0.963 38.250 39.000 0.355 0.000 1.031 686 F HN 0.201 nan 8.300 nan 0.000 0.500 687 G N -0.181 108.625 108.800 0.009 0.000 2.418 687 G HA2 -0.190 3.780 3.960 0.016 0.000 0.217 687 G HA3 -0.190 3.780 3.960 0.016 0.000 0.217 687 G C 1.746 176.701 174.900 0.091 0.000 1.158 687 G CA 1.157 46.062 45.100 -0.325 0.000 0.771 687 G HN 0.319 nan 8.290 nan 0.000 0.545 688 V N 0.772 120.945 119.914 0.433 0.000 2.358 688 V HA -0.092 4.038 4.120 0.016 0.000 0.246 688 V C 2.670 178.988 176.094 0.373 0.000 1.047 688 V CA 1.485 64.007 62.300 0.370 0.000 1.035 688 V CB -0.445 31.416 31.823 0.063 0.000 0.658 688 V HN 0.375 nan 8.190 nan 0.000 0.452 689 L N -0.737 120.681 121.223 0.326 0.000 2.046 689 L HA -0.167 4.183 4.340 0.016 0.000 0.208 689 L C 2.356 179.258 176.870 0.053 0.000 1.077 689 L CA 1.540 56.527 54.840 0.244 0.000 0.747 689 L CB -0.156 42.014 42.059 0.185 0.000 0.896 689 L HN 0.260 nan 8.230 nan 0.000 0.432 690 L N -1.592 119.545 121.223 -0.143 0.000 2.012 690 L HA -0.285 4.065 4.340 0.016 0.000 0.210 690 L C 2.342 179.320 176.870 0.179 0.000 1.073 690 L CA 1.885 56.663 54.840 -0.104 0.000 0.748 690 L CB -0.676 41.271 42.059 -0.188 0.000 0.891 690 L HN 0.501 nan 8.230 nan 0.000 0.431 691 W N 1.382 122.737 121.300 0.092 0.000 2.342 691 W HA -0.225 4.444 4.660 0.015 0.000 0.297 691 W C 2.386 178.971 176.519 0.110 0.000 1.213 691 W CA 1.830 59.278 57.345 0.172 0.000 1.251 691 W CB 0.028 29.628 29.460 0.233 0.000 1.136 691 W HN 0.141 nan 8.180 nan 0.000 0.526 692 E N -0.106 120.286 120.200 0.320 0.000 2.106 692 E HA -0.219 4.141 4.350 0.016 0.000 0.192 692 E C 2.104 178.659 176.600 -0.074 0.000 0.984 692 E CA 1.600 58.097 56.400 0.162 0.000 0.806 692 E CB -0.454 29.426 29.700 0.300 0.000 0.750 692 E HN 0.375 nan 8.360 nan 0.000 0.458 693 I N 0.336 120.803 120.570 -0.171 0.000 2.202 693 I HA -0.230 3.950 4.170 0.016 0.000 0.242 693 I C 1.598 177.378 176.117 -0.561 0.000 1.091 693 I CA 1.140 62.191 61.300 -0.415 0.000 1.368 693 I CB -0.149 37.447 38.000 -0.673 0.000 1.058 693 I HN 0.036 nan 8.210 nan 0.000 0.410 694 F N 0.405 120.277 119.950 -0.131 0.000 2.811 694 F HA -0.032 4.504 4.527 0.016 0.000 0.301 694 F C 2.156 177.785 175.800 -0.284 0.000 1.151 694 F CA 0.772 58.666 58.000 -0.176 0.000 1.412 694 F CB -0.753 38.158 39.000 -0.149 0.000 1.113 694 F HN 0.116 nan 8.300 nan 0.000 0.579 695 T N -3.591 110.778 114.554 -0.307 0.000 3.044 695 T HA 0.258 4.618 4.350 0.016 0.000 0.260 695 T C 0.654 175.220 174.700 -0.223 0.000 1.019 695 T CA -0.159 61.708 62.100 -0.388 0.000 0.921 695 T CB -0.498 67.896 68.868 -0.790 0.000 1.053 695 T HN 0.140 nan 8.240 nan 0.000 0.533 696 L N 1.141 122.263 121.223 -0.168 0.000 3.677 696 L HA -0.187 4.163 4.340 0.016 0.000 0.464 696 L C 1.212 178.048 176.870 -0.055 0.000 1.278 696 L CA 0.556 55.335 54.840 -0.101 0.000 0.806 696 L CB -2.183 39.824 42.059 -0.086 0.000 1.610 696 L HN 0.751 nan 8.230 nan 0.000 0.867 697 G N -1.441 107.343 108.800 -0.027 0.000 2.144 697 G HA2 -0.101 3.869 3.960 0.016 0.000 0.218 697 G HA3 -0.101 3.869 3.960 0.016 0.000 0.218 697 G C 0.539 175.483 174.900 0.074 0.000 0.988 697 G CA -0.055 45.071 45.100 0.044 0.000 0.659 697 G HN 1.121 nan 8.290 nan 0.000 0.522 698 G N 0.109 108.915 108.800 0.009 0.000 2.432 698 G HA2 0.472 4.442 3.960 0.016 0.000 0.239 698 G HA3 0.472 4.442 3.960 0.016 0.000 0.239 698 G C 0.444 175.552 174.900 0.347 0.000 1.291 698 G CA 1.009 46.146 45.100 0.063 0.000 0.863 698 G HN 1.247 nan 8.290 nan 0.000 0.560 699 S N 2.353 118.251 115.700 0.331 0.000 2.489 699 S HA 0.494 4.974 4.470 0.016 0.000 0.277 699 S C -2.226 172.512 174.600 0.230 0.000 1.230 699 S CA -1.366 57.014 58.200 0.300 0.000 1.053 699 S CB 0.959 64.277 63.200 0.196 0.000 0.955 699 S HN 0.343 nan 8.310 nan 0.000 0.488 700 P HA 0.239 nan 4.420 nan 0.000 0.276 700 P C -1.046 176.038 177.300 -0.361 0.000 1.235 700 P CA 0.027 62.749 63.100 -0.630 0.000 0.772 700 P CB -0.125 31.020 31.700 -0.925 0.000 0.871 701 Y N 0.985 121.083 120.300 -0.336 0.000 3.001 701 Y HA -0.167 4.392 4.550 0.016 0.000 0.187 701 Y C -1.854 173.974 175.900 -0.121 0.000 1.462 701 Y CA -0.405 57.559 58.100 -0.227 0.000 0.936 701 Y CB -2.684 35.603 38.460 -0.288 0.000 1.337 701 Y HN 0.430 nan 8.280 nan 0.000 0.428 702 P HA 0.271 nan 4.420 nan 0.000 0.268 702 P C 1.119 178.446 177.300 0.045 0.000 1.204 702 P CA 1.768 64.906 63.100 0.063 0.000 0.768 702 P CB 0.929 32.673 31.700 0.072 0.000 0.842 703 G N 1.406 110.225 108.800 0.031 0.000 2.184 703 G HA2 -0.227 3.743 3.960 0.016 0.000 0.264 703 G HA3 -0.227 3.743 3.960 0.016 0.000 0.264 703 G C 0.052 174.941 174.900 -0.017 0.000 0.975 703 G CA -0.015 45.092 45.100 0.012 0.000 0.642 703 G HN 0.523 nan 8.290 nan 0.000 0.536 704 V N 3.352 123.246 119.914 -0.033 0.000 2.385 704 V HA 0.493 4.623 4.120 0.016 0.000 0.269 704 V C -1.004 175.010 176.094 -0.134 0.000 1.043 704 V CA -1.155 61.081 62.300 -0.106 0.000 0.906 704 V CB 1.403 33.123 31.823 -0.173 0.000 0.995 704 V HN 0.287 nan 8.190 nan 0.000 0.467 705 P HA 0.313 nan 4.420 nan 0.000 0.281 705 P C 1.120 178.237 177.300 -0.304 0.000 1.264 705 P CA -0.375 62.631 63.100 -0.156 0.000 0.824 705 P CB 1.822 33.476 31.700 -0.077 0.000 1.092 706 V N 0.978 120.649 119.914 -0.406 0.000 2.236 706 V HA -0.366 3.764 4.120 0.016 0.000 0.255 706 V C 3.073 178.534 176.094 -1.055 0.000 1.068 706 V CA 3.366 65.200 62.300 -0.777 0.000 1.044 706 V CB -2.170 29.020 31.823 -1.055 0.000 0.653 706 V HN 0.769 nan 8.190 nan 0.000 0.448 707 E N -0.181 119.659 120.200 -0.601 0.000 2.085 707 E HA -0.298 4.062 4.350 0.016 0.000 0.194 707 E C 1.974 178.419 176.600 -0.259 0.000 0.994 707 E CA 1.586 57.770 56.400 -0.360 0.000 0.801 707 E CB -0.544 29.135 29.700 -0.034 0.000 0.743 707 E HN 0.785 nan 8.360 nan 0.000 0.453 708 E N -0.392 119.660 120.200 -0.246 0.000 2.208 708 E HA -0.038 4.322 4.350 0.016 0.000 0.193 708 E C 2.248 178.689 176.600 -0.265 0.000 0.988 708 E CA 0.942 57.224 56.400 -0.195 0.000 0.828 708 E CB -0.250 29.343 29.700 -0.179 0.000 0.763 708 E HN 0.493 nan 8.360 nan 0.000 0.478 709 L N 0.492 121.479 121.223 -0.393 0.000 2.056 709 L HA -0.130 4.220 4.340 0.016 0.000 0.207 709 L C 2.115 178.897 176.870 -0.147 0.000 1.078 709 L CA 1.342 55.925 54.840 -0.428 0.000 0.749 709 L CB -0.432 41.329 42.059 -0.496 0.000 0.901 709 L HN -0.127 nan 8.230 nan 0.000 0.433 710 F N 0.671 120.577 119.950 -0.073 0.000 2.091 710 F HA -0.264 4.272 4.527 0.016 0.000 0.299 710 F C 2.630 178.472 175.800 0.071 0.000 1.103 710 F CA 1.765 59.842 58.000 0.128 0.000 1.228 710 F CB -1.271 37.823 39.000 0.156 0.000 0.984 710 F HN 0.198 nan 8.300 nan 0.000 0.477 711 K N 0.488 120.988 120.400 0.167 0.000 2.057 711 K HA -0.150 4.180 4.320 0.016 0.000 0.207 711 K C 2.160 178.765 176.600 0.008 0.000 1.049 711 K CA 1.067 57.386 56.287 0.054 0.000 0.931 711 K CB -0.276 32.228 32.500 0.007 0.000 0.714 711 K HN 0.227 nan 8.250 nan 0.000 0.440 712 L N 0.896 122.072 121.223 -0.080 0.000 1.989 712 L HA -0.231 4.119 4.340 0.016 0.000 0.211 712 L C 2.486 179.369 176.870 0.023 0.000 1.071 712 L CA 1.271 56.037 54.840 -0.122 0.000 0.749 712 L CB -0.530 41.267 42.059 -0.436 0.000 0.890 712 L HN 0.253 nan 8.230 nan 0.000 0.431 713 L N -0.432 120.816 121.223 0.043 0.000 2.042 713 L HA -0.239 4.111 4.340 0.016 0.000 0.210 713 L C 2.795 179.773 176.870 0.180 0.000 1.076 713 L CA 1.186 56.115 54.840 0.148 0.000 0.749 713 L CB -0.557 41.607 42.059 0.174 0.000 0.893 713 L HN 0.245 nan 8.230 nan 0.000 0.432 714 K N 0.371 120.857 120.400 0.143 0.000 2.147 714 K HA -0.157 4.173 4.320 0.016 0.000 0.205 714 K C 1.745 178.368 176.600 0.038 0.000 1.049 714 K CA 1.271 57.577 56.287 0.031 0.000 0.936 714 K CB -0.265 32.197 32.500 -0.064 0.000 0.722 714 K HN 0.453 nan 8.250 nan 0.000 0.446 715 E N -0.362 119.872 120.200 0.056 0.000 2.502 715 E HA 0.044 4.404 4.350 0.016 0.000 0.194 715 E C 0.483 177.135 176.600 0.085 0.000 1.062 715 E CA 0.269 56.705 56.400 0.059 0.000 0.867 715 E CB 0.083 29.818 29.700 0.059 0.000 0.888 715 E HN 0.418 nan 8.360 nan 0.000 0.510 716 G N 2.332 111.199 108.800 0.111 0.000 2.198 716 G HA2 -0.308 3.662 3.960 0.016 0.000 0.257 716 G HA3 -0.308 3.662 3.960 0.016 0.000 0.257 716 G C -0.031 174.947 174.900 0.130 0.000 1.042 716 G CA 0.264 45.438 45.100 0.123 0.000 0.791 716 G HN 0.488 nan 8.290 nan 0.000 0.502 717 H N 0.676 119.778 119.070 0.054 0.000 2.790 717 H HA 0.545 5.111 4.556 0.016 0.000 0.358 717 H C 0.112 175.458 175.328 0.031 0.000 1.103 717 H CA 0.229 56.303 56.048 0.044 0.000 1.426 717 H CB 0.589 30.369 29.762 0.030 0.000 1.424 717 H HN 0.227 nan 8.280 nan 0.000 0.599 718 R N 4.455 124.649 120.500 -0.510 0.000 2.621 718 R HA 0.231 4.581 4.340 0.016 0.000 0.284 718 R C 0.036 176.067 176.300 -0.449 0.000 0.998 718 R CA -0.872 55.030 56.100 -0.329 0.000 0.895 718 R CB 1.732 31.983 30.300 -0.082 0.000 1.195 718 R HN 0.699 nan 8.270 nan 0.000 0.450 719 M N 1.320 120.708 119.600 -0.353 0.000 2.240 719 M HA 0.051 4.541 4.480 0.016 0.000 0.317 719 M C 0.138 176.495 176.300 0.095 0.000 1.087 719 M CA 0.497 55.663 55.300 -0.223 0.000 1.176 719 M CB 0.277 32.472 32.600 -0.675 0.000 1.439 719 M HN 0.275 nan 8.290 nan 0.000 0.452 720 D N 1.260 121.734 120.400 0.123 0.000 2.358 720 D HA 0.152 4.802 4.640 0.016 0.000 0.244 720 D C -0.258 176.065 176.300 0.038 0.000 1.163 720 D CA -0.179 53.870 54.000 0.081 0.000 0.945 720 D CB 0.600 41.425 40.800 0.043 0.000 1.152 720 D HN 0.328 nan 8.370 nan 0.000 0.451 721 K N 1.249 121.365 120.400 -0.474 0.000 2.379 721 K HA 0.191 4.521 4.320 0.016 0.000 0.284 721 K C -2.340 174.105 176.600 -0.257 0.000 1.044 721 K CA -1.129 54.705 56.287 -0.755 0.000 0.974 721 K CB 0.282 32.093 32.500 -1.148 0.000 0.962 721 K HN 0.075 nan 8.250 nan 0.000 0.474 722 P HA -0.028 nan 4.420 nan 0.000 0.268 722 P C -0.976 176.235 177.300 -0.149 0.000 1.205 722 P CA -0.248 62.745 63.100 -0.178 0.000 0.771 722 P CB 0.885 32.430 31.700 -0.258 0.000 0.858 723 S N 2.191 117.819 115.700 -0.120 0.000 2.572 723 S HA 0.116 4.595 4.470 0.016 0.000 0.279 723 S C 0.290 174.843 174.600 -0.078 0.000 1.341 723 S CA -0.579 57.565 58.200 -0.093 0.000 1.043 723 S CB -0.221 62.937 63.200 -0.071 0.000 0.887 723 S HN 0.570 nan 8.310 nan 0.000 0.516 724 N N -0.656 118.003 118.700 -0.068 0.000 2.726 724 N HA -0.164 4.586 4.740 0.016 0.000 0.253 724 N C -0.847 174.630 175.510 -0.055 0.000 1.059 724 N CA 0.865 53.886 53.050 -0.047 0.000 0.701 724 N CB -1.750 36.722 38.487 -0.025 0.000 0.899 724 N HN 0.811 nan 8.380 nan 0.000 0.548 725 C N 0.893 120.128 119.300 -0.109 0.000 2.931 725 C HA 0.451 4.921 4.460 0.016 0.000 0.370 725 C C 0.636 175.523 174.990 -0.171 0.000 1.071 725 C CA 0.007 58.904 59.018 -0.202 0.000 1.266 725 C CB 1.037 28.652 27.740 -0.209 0.000 1.691 725 C HN 0.557 nan 8.230 nan 0.000 0.511 726 T N 2.843 117.280 114.554 -0.194 0.000 2.813 726 T HA 0.194 4.554 4.350 0.016 0.000 0.297 726 T C 1.187 175.839 174.700 -0.081 0.000 1.036 726 T CA -0.166 61.861 62.100 -0.121 0.000 1.044 726 T CB 0.610 69.408 68.868 -0.116 0.000 0.993 726 T HN 0.750 nan 8.240 nan 0.000 0.535 727 N N 0.463 119.141 118.700 -0.037 0.000 2.244 727 N HA -0.128 4.622 4.740 0.016 0.000 0.183 727 N C 1.784 177.293 175.510 -0.000 0.000 1.016 727 N CA 1.183 54.245 53.050 0.020 0.000 0.866 727 N CB -0.226 38.270 38.487 0.015 0.000 0.980 727 N HN 0.859 nan 8.380 nan 0.000 0.430 728 E N 1.132 121.305 120.200 -0.045 0.000 2.058 728 E HA -0.120 4.240 4.350 0.016 0.000 0.194 728 E C 2.015 178.556 176.600 -0.098 0.000 0.997 728 E CA 0.796 57.158 56.400 -0.063 0.000 0.801 728 E CB -0.000 29.664 29.700 -0.060 0.000 0.746 728 E HN 0.262 nan 8.360 nan 0.000 0.450 729 L N -0.098 121.038 121.223 -0.146 0.000 2.156 729 L HA -0.144 4.205 4.340 0.016 0.000 0.208 729 L C 2.459 179.220 176.870 -0.182 0.000 1.095 729 L CA 0.808 55.511 54.840 -0.228 0.000 0.770 729 L CB -0.367 41.399 42.059 -0.489 0.000 0.914 729 L HN 0.286 nan 8.230 nan 0.000 0.439 730 Y N 0.343 120.504 120.300 -0.231 0.000 2.263 730 Y HA -0.258 4.302 4.550 0.017 0.000 0.292 730 Y C 2.531 178.317 175.900 -0.191 0.000 1.130 730 Y CA 1.480 59.470 58.100 -0.183 0.000 1.179 730 Y CB -0.148 38.244 38.460 -0.113 0.000 0.998 730 Y HN 0.098 nan 8.280 nan 0.000 0.532 731 M N -0.543 118.897 119.600 -0.267 0.000 2.159 731 M HA -0.235 4.254 4.480 0.016 0.000 0.263 731 M C 2.371 178.480 176.300 -0.319 0.000 1.063 731 M CA 2.174 57.295 55.300 -0.299 0.000 1.110 731 M CB -0.227 32.286 32.600 -0.145 0.000 1.374 731 M HN 0.474 nan 8.290 nan 0.000 0.411 732 M N 0.311 119.755 119.600 -0.260 0.000 2.080 732 M HA -0.263 4.227 4.480 0.016 0.000 0.260 732 M C 2.037 178.093 176.300 -0.406 0.000 1.068 732 M CA 2.010 57.170 55.300 -0.234 0.000 1.109 732 M CB -0.119 32.399 32.600 -0.136 0.000 1.342 732 M HN 0.381 nan 8.290 nan 0.000 0.405 733 M N -0.346 118.910 119.600 -0.573 0.000 2.080 733 M HA -0.227 4.263 4.480 0.016 0.000 0.260 733 M C 2.114 177.590 176.300 -1.373 0.000 1.068 733 M CA 1.543 56.200 55.300 -1.071 0.000 1.109 733 M CB -0.608 31.359 32.600 -1.054 0.000 1.342 733 M HN 0.205 nan 8.290 nan 0.000 0.405 734 R N 0.685 120.614 120.500 -0.951 0.000 2.105 734 R HA -0.119 4.231 4.340 0.016 0.000 0.239 734 R C 1.568 177.644 176.300 -0.374 0.000 1.135 734 R CA 1.352 57.101 56.100 -0.585 0.000 0.967 734 R CB -1.221 28.759 30.300 -0.534 0.000 0.861 734 R HN 0.448 nan 8.270 nan 0.000 0.442 735 D N -0.037 120.162 120.400 -0.334 0.000 2.144 735 D HA -0.100 4.550 4.640 0.016 0.000 0.200 735 D C 1.868 178.090 176.300 -0.130 0.000 0.978 735 D CA 0.858 54.769 54.000 -0.149 0.000 0.833 735 D CB -0.348 40.382 40.800 -0.118 0.000 0.961 735 D HN 0.160 nan 8.370 nan 0.000 0.470 736 C N 0.163 119.273 119.300 -0.317 0.000 2.432 736 C HA -0.094 4.376 4.460 0.016 0.000 0.280 736 C C 1.491 176.371 174.990 -0.183 0.000 1.353 736 C CA -0.177 58.680 59.018 -0.268 0.000 1.766 736 C CB -0.872 26.628 27.740 -0.400 0.000 1.924 736 C HN 0.427 nan 8.230 nan 0.000 0.509 737 W N 0.360 121.446 121.300 -0.357 0.000 3.269 737 W HA 0.299 4.968 4.660 0.015 0.000 0.413 737 W C 0.722 177.165 176.519 -0.126 0.000 1.057 737 W CA -1.027 55.920 57.345 -0.665 0.000 1.953 737 W CB -1.808 27.091 29.460 -0.934 0.000 1.053 737 W HN 0.505 nan 8.180 nan 0.000 0.753 738 H N 0.236 119.398 119.070 0.153 0.000 2.964 738 H HA 0.249 4.815 4.556 0.017 0.000 0.328 738 H C 1.597 177.096 175.328 0.285 0.000 1.030 738 H CA 0.677 56.824 56.048 0.165 0.000 1.445 738 H CB 1.429 31.242 29.762 0.086 0.000 1.449 738 H HN 0.105 nan 8.280 nan 0.000 0.581 739 A N 4.532 127.578 122.820 0.376 0.000 1.917 739 A HA -0.104 4.226 4.320 0.016 0.000 0.219 739 A C 0.703 178.485 177.584 0.331 0.000 1.182 739 A CA 1.320 53.568 52.037 0.351 0.000 0.633 739 A CB -0.222 18.909 19.000 0.219 0.000 0.819 739 A HN 0.423 nan 8.150 nan 0.000 0.448 740 V N 0.707 120.874 119.914 0.421 0.000 2.408 740 V HA 0.151 4.281 4.120 0.016 0.000 0.267 740 V C -1.548 174.598 176.094 0.086 0.000 1.047 740 V CA -0.995 61.407 62.300 0.171 0.000 0.937 740 V CB 0.984 32.843 31.823 0.060 0.000 0.999 740 V HN 0.204 nan 8.190 nan 0.000 0.472 741 P HA -0.196 nan 4.420 nan 0.000 0.216 741 P C 1.899 179.208 177.300 0.014 0.000 1.154 741 P CA 1.897 65.040 63.100 0.072 0.000 0.865 741 P CB 0.121 31.853 31.700 0.053 0.000 0.789 742 S N -1.513 114.175 115.700 -0.020 0.000 2.442 742 S HA -0.161 4.319 4.470 0.016 0.000 0.236 742 S C 1.753 176.293 174.600 -0.100 0.000 1.007 742 S CA 0.895 59.069 58.200 -0.044 0.000 0.965 742 S CB -0.919 62.259 63.200 -0.037 0.000 0.773 742 S HN 0.110 nan 8.310 nan 0.000 0.504 743 Q N 0.732 120.409 119.800 -0.205 0.000 2.392 743 Q HA 0.268 4.617 4.340 0.016 0.000 0.203 743 Q C 0.380 176.245 176.000 -0.225 0.000 0.917 743 Q CA 0.197 55.797 55.803 -0.339 0.000 0.939 743 Q CB 0.011 28.259 28.738 -0.816 0.000 1.063 743 Q HN 0.642 nan 8.270 nan 0.000 0.516 744 R N 2.001 122.440 120.500 -0.101 0.000 2.641 744 R HA 0.181 4.531 4.340 0.016 0.000 0.269 744 R C -2.020 174.245 176.300 -0.057 0.000 1.074 744 R CA -1.242 54.846 56.100 -0.020 0.000 1.133 744 R CB -0.155 30.168 30.300 0.040 0.000 1.029 744 R HN 0.015 nan 8.270 nan 0.000 0.488 745 P HA 0.033 nan 4.420 nan 0.000 0.276 745 P C -0.468 176.746 177.300 -0.144 0.000 1.252 745 P CA -0.350 62.700 63.100 -0.084 0.000 0.802 745 P CB 0.770 32.428 31.700 -0.071 0.000 1.035 746 T N -2.372 112.106 114.554 -0.127 0.000 2.881 746 T HA 0.298 4.658 4.350 0.016 0.000 0.278 746 T C 1.055 175.627 174.700 -0.213 0.000 0.982 746 T CA -0.326 61.674 62.100 -0.166 0.000 0.989 746 T CB 0.078 68.906 68.868 -0.066 0.000 1.058 746 T HN 0.083 nan 8.240 nan 0.000 0.529 747 F N 0.297 120.187 119.950 -0.100 0.000 2.234 747 F HA 0.138 4.676 4.527 0.018 0.000 0.299 747 F C 2.591 178.309 175.800 -0.137 0.000 1.087 747 F CA 1.031 58.925 58.000 -0.176 0.000 1.340 747 F CB -0.412 38.449 39.000 -0.231 0.000 1.031 747 F HN 0.650 nan 8.300 nan 0.000 0.500 748 K N 0.500 120.937 120.400 0.062 0.000 2.032 748 K HA -0.249 4.080 4.320 0.016 0.000 0.209 748 K C 1.947 178.561 176.600 0.023 0.000 1.048 748 K CA 1.871 58.172 56.287 0.024 0.000 0.927 748 K CB -0.213 32.289 32.500 0.003 0.000 0.712 748 K HN 0.326 nan 8.250 nan 0.000 0.441 749 Q N 0.551 120.354 119.800 0.005 0.000 2.020 749 Q HA -0.131 4.219 4.340 0.016 0.000 0.202 749 Q C 2.337 178.355 176.000 0.029 0.000 0.982 749 Q CA 1.697 57.504 55.803 0.008 0.000 0.838 749 Q CB -0.165 28.563 28.738 -0.016 0.000 0.899 749 Q HN 0.317 nan 8.270 nan 0.000 0.423 750 L N 0.066 121.300 121.223 0.019 0.000 2.043 750 L HA -0.220 4.130 4.340 0.016 0.000 0.212 750 L C 2.360 179.302 176.870 0.119 0.000 1.075 750 L CA 0.825 55.706 54.840 0.068 0.000 0.752 750 L CB -0.542 41.543 42.059 0.043 0.000 0.891 750 L HN 0.119 nan 8.230 nan 0.000 0.432 751 V N -0.319 119.647 119.914 0.087 0.000 2.407 751 V HA -0.263 3.867 4.120 0.016 0.000 0.248 751 V C 2.380 178.607 176.094 0.222 0.000 1.055 751 V CA 1.757 64.131 62.300 0.123 0.000 1.049 751 V CB -0.418 31.416 31.823 0.019 0.000 0.662 751 V HN 0.463 nan 8.190 nan 0.000 0.455 752 E N -0.197 120.083 120.200 0.135 0.000 2.047 752 E HA -0.207 4.153 4.350 0.016 0.000 0.191 752 E C 1.986 178.648 176.600 0.103 0.000 0.987 752 E CA 1.428 57.895 56.400 0.113 0.000 0.799 752 E CB -0.170 29.569 29.700 0.066 0.000 0.752 752 E HN 0.615 nan 8.360 nan 0.000 0.449 753 D N 0.930 121.387 120.400 0.095 0.000 2.084 753 D HA -0.152 4.498 4.640 0.016 0.000 0.194 753 D C 2.152 178.513 176.300 0.102 0.000 0.990 753 D CA 0.922 54.969 54.000 0.078 0.000 0.826 753 D CB -0.365 40.473 40.800 0.064 0.000 0.971 753 D HN 0.129 nan 8.370 nan 0.000 0.453 754 L N 0.551 121.881 121.223 0.179 0.000 2.083 754 L HA -0.193 4.157 4.340 0.016 0.000 0.209 754 L C 2.139 179.080 176.870 0.117 0.000 1.083 754 L CA 1.145 56.118 54.840 0.223 0.000 0.752 754 L CB -0.327 41.966 42.059 0.390 0.000 0.899 754 L HN -0.018 nan 8.230 nan 0.000 0.433 755 D N -0.090 120.378 120.400 0.113 0.000 2.144 755 D HA -0.234 4.416 4.640 0.016 0.000 0.199 755 D C 2.350 178.584 176.300 -0.110 0.000 0.984 755 D CA 1.083 54.977 54.000 -0.176 0.000 0.834 755 D CB 0.108 40.911 40.800 0.006 0.000 0.955 755 D HN 0.077 nan 8.370 nan 0.000 0.465 756 R N -0.077 120.412 120.500 -0.019 0.000 2.073 756 R HA -0.030 4.319 4.340 0.016 0.000 0.229 756 R C 2.350 178.637 176.300 -0.022 0.000 1.120 756 R CA 1.060 57.149 56.100 -0.018 0.000 0.967 756 R CB -0.235 30.067 30.300 0.004 0.000 0.862 756 R HN 0.267 nan 8.270 nan 0.000 0.436 757 I N 0.531 121.099 120.570 -0.004 0.000 2.179 757 I HA -0.250 3.930 4.170 0.016 0.000 0.242 757 I C 2.296 178.406 176.117 -0.011 0.000 1.088 757 I CA 0.928 62.228 61.300 -0.001 0.000 1.357 757 I CB -0.245 37.767 38.000 0.019 0.000 1.051 757 I HN 0.017 nan 8.210 nan 0.000 0.409 758 V N 1.387 121.284 119.914 -0.029 0.000 2.252 758 V HA -0.377 3.753 4.120 0.016 0.000 0.249 758 V C 2.772 178.836 176.094 -0.050 0.000 1.056 758 V CA 2.260 64.532 62.300 -0.046 0.000 1.022 758 V CB -1.180 30.562 31.823 -0.135 0.000 0.641 758 V HN 0.545 nan 8.190 nan 0.000 0.445 759 A N -0.549 122.229 122.820 -0.070 0.000 2.024 759 A HA -0.118 4.212 4.320 0.016 0.000 0.220 759 A C 2.067 179.632 177.584 -0.031 0.000 1.164 759 A CA 1.707 53.712 52.037 -0.052 0.000 0.643 759 A CB -0.497 18.470 19.000 -0.056 0.000 0.806 759 A HN 0.577 nan 8.150 nan 0.000 0.451 760 L N -0.381 120.827 121.223 -0.025 0.000 2.592 760 L HA 0.065 4.414 4.340 0.016 0.000 0.227 760 L C 0.097 176.959 176.870 -0.013 0.000 1.127 760 L CA -0.058 54.771 54.840 -0.017 0.000 0.884 760 L CB -0.236 41.813 42.059 -0.016 0.000 1.065 760 L HN 0.099 nan 8.230 nan 0.000 0.457 761 T N -0.127 114.421 114.554 -0.009 0.000 2.749 761 T HA 0.166 4.526 4.350 0.016 0.000 0.295 761 T C 0.484 175.186 174.700 0.002 0.000 0.936 761 T CA 0.055 62.156 62.100 0.001 0.000 1.060 761 T CB 1.826 70.706 68.868 0.019 0.000 0.904 761 T HN 0.043 nan 8.240 nan 0.000 0.500 762 S N 0.000 115.701 115.700 0.002 0.000 2.498 762 S HA 0.000 4.480 4.470 0.016 0.000 0.327 762 S CA 0.000 58.201 58.200 0.002 0.000 1.107 762 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 762 S HN 0.000 nan 8.310 nan 0.000 0.517