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 2fgi_1_A DATA FIRST_RESID 464 DATA SEQUENCE ELPEDPRWEL PRDRLVLGKP LGXXXXXQVV LAEAIGLXXX XPNRVTKVAV DATA SEQUENCE KMLKSDATEK DLSDLISEME MMKMIGKHKN IINLLGACTQ DGPLYVIVEY DATA SEQUENCE ASKGNLREYL QARRPPXXXX XXXXXXXXXX QLSSKDLVSC AYQVARGMEY DATA SEQUENCE LASKKCIHRD LAARNVLVTE DNVMKIADFG LAXDIHHIDY YKKTXNGRLP 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 56.392 56.400 -0.014 0.000 0.976 464 E CB 0.000 29.691 29.700 -0.015 0.000 0.812 465 L N 2.949 124.163 121.223 -0.016 0.000 2.275 465 L HA 0.538 4.892 4.340 0.023 0.000 0.288 465 L C -2.215 174.650 176.870 -0.007 0.000 1.046 465 L CA -1.797 53.035 54.840 -0.014 0.000 0.805 465 L CB 1.606 43.653 42.059 -0.021 0.000 1.193 465 L HN 0.123 nan 8.230 nan 0.000 0.426 466 P HA 0.106 nan 4.420 nan 0.000 0.276 466 P C -0.830 176.480 177.300 0.016 0.000 1.264 466 P CA -0.501 62.603 63.100 0.008 0.000 0.769 466 P CB 0.396 32.102 31.700 0.010 0.000 0.840 467 E N 2.239 122.449 120.200 0.016 0.000 2.436 467 E HA 0.102 4.466 4.350 0.023 0.000 0.262 467 E C -0.072 176.555 176.600 0.045 0.000 1.063 467 E CA -0.010 56.406 56.400 0.026 0.000 0.944 467 E CB 0.350 30.061 29.700 0.018 0.000 0.950 467 E HN 0.391 nan 8.360 nan 0.000 0.444 468 D N 2.238 122.680 120.400 0.069 0.000 2.336 468 D HA 0.187 4.841 4.640 0.023 0.000 0.248 468 D C -2.164 174.195 176.300 0.098 0.000 1.326 468 D CA -2.415 51.646 54.000 0.103 0.000 0.973 468 D CB 1.393 42.295 40.800 0.170 0.000 1.255 468 D HN 0.021 nan 8.370 nan 0.000 0.558 469 P HA -0.150 nan 4.420 nan 0.000 0.217 469 P C 1.243 178.526 177.300 -0.030 0.000 1.148 469 P CA 1.044 64.151 63.100 0.011 0.000 0.834 469 P CB 0.323 32.020 31.700 -0.004 0.000 0.783 470 R N -2.318 118.153 120.500 -0.049 0.000 2.096 470 R HA -0.116 4.238 4.340 0.023 0.000 0.235 470 R C 1.485 177.496 176.300 -0.483 0.000 1.127 470 R CA 1.652 57.581 56.100 -0.285 0.000 0.968 470 R CB -0.483 29.634 30.300 -0.305 0.000 0.861 470 R HN 0.376 nan 8.270 nan 0.000 0.440 471 W N -0.311 120.997 121.300 0.012 0.000 2.741 471 W HA 0.224 4.896 4.660 0.021 0.000 0.317 471 W C 0.154 176.682 176.519 0.015 0.000 1.029 471 W CA -0.784 56.570 57.345 0.015 0.000 1.511 471 W CB 0.311 29.782 29.460 0.018 0.000 1.025 471 W HN -0.146 nan 8.180 nan 0.000 0.554 472 E N 2.010 122.331 120.200 0.202 0.000 2.452 472 E HA 0.217 4.581 4.350 0.023 0.000 0.261 472 E C -0.886 175.769 176.600 0.092 0.000 0.987 472 E CA 0.299 56.773 56.400 0.125 0.000 0.926 472 E CB 0.439 30.185 29.700 0.077 0.000 0.934 472 E HN 0.005 nan 8.360 nan 0.000 0.452 473 L N 6.070 127.344 121.223 0.085 0.000 2.385 473 L HA 0.555 4.909 4.340 0.023 0.000 0.273 473 L C -2.573 174.329 176.870 0.052 0.000 0.990 473 L CA -2.154 52.727 54.840 0.067 0.000 0.821 473 L CB 2.000 44.108 42.059 0.082 0.000 1.279 473 L HN 0.485 nan 8.230 nan 0.000 0.412 474 P HA 0.178 nan 4.420 nan 0.000 0.265 474 P C 0.040 177.362 177.300 0.038 0.000 1.193 474 P CA 0.057 63.173 63.100 0.027 0.000 0.765 474 P CB 0.524 32.236 31.700 0.020 0.000 0.823 475 R N 2.428 122.945 120.500 0.028 0.000 2.127 475 R HA -0.170 4.184 4.340 0.023 0.000 0.238 475 R C 1.351 177.687 176.300 0.060 0.000 1.134 475 R CA 1.776 57.906 56.100 0.049 0.000 0.975 475 R CB -0.558 29.748 30.300 0.010 0.000 0.865 475 R HN 0.641 nan 8.270 nan 0.000 0.447 476 D N 0.136 120.558 120.400 0.037 0.000 2.348 476 D HA -0.135 4.519 4.640 0.023 0.000 0.216 476 D C 1.310 177.628 176.300 0.030 0.000 0.970 476 D CA 0.729 54.748 54.000 0.031 0.000 0.889 476 D CB -0.052 40.760 40.800 0.019 0.000 0.912 476 D HN 0.001 nan 8.370 nan 0.000 0.524 477 R N -0.478 120.043 120.500 0.035 0.000 2.310 477 R HA 0.199 4.553 4.340 0.023 0.000 0.202 477 R C 0.079 176.399 176.300 0.033 0.000 0.933 477 R CA -0.261 55.857 56.100 0.030 0.000 1.054 477 R CB -0.190 30.128 30.300 0.031 0.000 0.985 477 R HN 0.207 nan 8.270 nan 0.000 0.489 478 L N 1.461 122.713 121.223 0.048 0.000 2.283 478 L HA 0.248 4.602 4.340 0.023 0.000 0.281 478 L C -0.535 176.348 176.870 0.021 0.000 1.033 478 L CA -0.633 54.232 54.840 0.043 0.000 0.848 478 L CB 1.610 43.724 42.059 0.092 0.000 1.226 478 L HN -0.257 nan 8.230 nan 0.000 0.429 479 V N 6.578 126.489 119.914 -0.006 0.000 2.287 479 V HA 0.144 4.278 4.120 0.023 0.000 0.246 479 V C 0.745 176.811 176.094 -0.046 0.000 1.165 479 V CA -0.431 61.858 62.300 -0.019 0.000 1.088 479 V CB -0.242 31.568 31.823 -0.022 0.000 1.242 479 V HN 0.511 nan 8.190 nan 0.000 0.497 480 L N 3.935 125.127 121.223 -0.051 0.000 2.490 480 L HA 0.383 4.737 4.340 0.023 0.000 0.274 480 L C 1.158 177.981 176.870 -0.079 0.000 1.201 480 L CA 0.707 55.492 54.840 -0.092 0.000 0.869 480 L CB 0.356 42.347 42.059 -0.112 0.000 1.123 480 L HN 0.695 nan 8.230 nan 0.000 0.484 481 G N 2.524 111.266 108.800 -0.097 0.000 3.264 481 G HA2 0.232 4.206 3.960 0.023 0.000 0.168 481 G HA3 0.232 4.206 3.960 0.023 0.000 0.168 481 G C -0.924 173.933 174.900 -0.072 0.000 1.145 481 G CA -0.594 44.458 45.100 -0.080 0.000 0.855 481 G HN 0.524 nan 8.290 nan 0.000 0.629 482 K N 1.275 121.636 120.400 -0.064 0.000 2.448 482 K HA 0.180 4.514 4.320 0.023 0.000 0.278 482 K C -2.338 174.237 176.600 -0.042 0.000 1.009 482 K CA -0.687 55.574 56.287 -0.043 0.000 0.995 482 K CB 0.558 33.041 32.500 -0.029 0.000 0.917 482 K HN -0.042 nan 8.250 nan 0.000 0.481 483 P HA 0.010 nan 4.420 nan 0.000 0.271 483 P C 0.042 177.340 177.300 -0.004 0.000 1.216 483 P CA -0.016 63.070 63.100 -0.024 0.000 0.771 483 P CB 0.658 32.347 31.700 -0.018 0.000 0.864 484 L N 1.521 122.746 121.223 0.004 0.000 2.354 484 L HA 0.353 4.707 4.340 0.023 0.000 0.212 484 L C 1.199 178.083 176.870 0.023 0.000 1.091 484 L CA 0.659 55.518 54.840 0.032 0.000 0.828 484 L CB -0.302 41.792 42.059 0.058 0.000 0.973 484 L HN 0.630 nan 8.230 nan 0.000 0.461 492 V N 1.966 121.861 119.914 -0.031 0.000 2.588 492 V HA 0.933 5.067 4.120 0.023 0.000 0.304 492 V C 0.299 176.368 176.094 -0.042 0.000 1.042 492 V CA -0.203 62.074 62.300 -0.038 0.000 0.877 492 V CB 1.508 33.323 31.823 -0.014 0.000 0.996 492 V HN 1.712 nan 8.190 nan 0.000 0.425 493 V N 3.268 123.137 119.914 -0.075 0.000 2.864 493 V HA 0.782 4.916 4.120 0.023 0.000 0.314 493 V C -0.612 175.423 176.094 -0.098 0.000 1.073 493 V CA -0.976 61.274 62.300 -0.083 0.000 0.956 493 V CB 1.883 33.634 31.823 -0.120 0.000 1.023 493 V HN 0.695 nan 8.190 nan 0.000 0.435 494 L N 3.068 124.225 121.223 -0.110 0.000 2.453 494 L HA 0.904 5.258 4.340 0.023 0.000 0.261 494 L C 0.240 176.994 176.870 -0.193 0.000 1.179 494 L CA 1.045 55.761 54.840 -0.206 0.000 0.813 494 L CB 0.911 42.815 42.059 -0.259 0.000 1.110 494 L HN 1.481 nan 8.230 nan 0.000 0.466 495 A N 2.805 125.492 122.820 -0.223 0.000 2.586 495 A HA 0.652 4.986 4.320 0.023 0.000 0.291 495 A C -1.470 176.028 177.584 -0.143 0.000 1.062 495 A CA -0.729 51.214 52.037 -0.157 0.000 0.666 495 A CB 0.834 19.753 19.000 -0.135 0.000 1.281 495 A HN 0.679 nan 8.150 nan 0.000 0.421 496 E N 0.226 120.370 120.200 -0.094 0.000 2.176 496 E HA 0.592 4.956 4.350 0.023 0.000 0.267 496 E C -0.450 176.130 176.600 -0.034 0.000 0.893 496 E CA -0.633 55.727 56.400 -0.067 0.000 0.761 496 E CB 2.147 31.813 29.700 -0.056 0.000 1.133 496 E HN 0.923 nan 8.360 nan 0.000 0.409 497 A N 4.395 127.203 122.820 -0.019 0.000 2.258 497 A HA 0.468 4.802 4.320 0.023 0.000 0.316 497 A C -0.306 177.282 177.584 0.006 0.000 1.279 497 A CA -0.614 51.425 52.037 0.003 0.000 0.876 497 A CB 0.181 19.192 19.000 0.017 0.000 1.170 497 A HN 0.635 nan 8.150 nan 0.000 0.520 498 I N 3.074 123.649 120.570 0.009 0.000 2.371 498 I HA 0.471 4.655 4.170 0.023 0.000 0.290 498 I C 1.346 177.470 176.117 0.011 0.000 1.028 498 I CA 1.028 62.333 61.300 0.008 0.000 1.345 498 I CB 0.756 38.760 38.000 0.007 0.000 1.407 498 I HN 1.031 nan 8.210 nan 0.000 0.501 499 G N 5.458 114.263 108.800 0.009 0.000 4.794 499 G HA2 -0.238 3.737 3.960 0.023 0.000 0.275 499 G HA3 -0.238 3.737 3.960 0.023 0.000 0.275 499 G C 0.262 175.169 174.900 0.012 0.000 1.648 499 G CA -0.090 45.016 45.100 0.009 0.000 1.154 499 G HN 0.638 nan 8.290 nan 0.000 0.680 506 N N 0.822 119.523 118.700 0.001 0.000 2.279 506 N HA 0.147 4.901 4.740 0.023 0.000 0.226 506 N C -0.001 175.510 175.510 0.002 0.000 1.126 506 N CA 0.143 53.194 53.050 0.001 0.000 0.846 506 N CB 1.141 39.628 38.487 0.001 0.000 1.050 506 N HN 0.255 nan 8.380 nan 0.000 0.502 507 R N 0.830 121.332 120.500 0.003 0.000 2.637 507 R HA 0.402 4.756 4.340 0.023 0.000 0.291 507 R C -0.293 176.009 176.300 0.004 0.000 0.963 507 R CA -0.677 55.425 56.100 0.003 0.000 0.901 507 R CB 2.461 32.764 30.300 0.005 0.000 1.160 507 R HN -0.109 nan 8.270 nan 0.000 0.457 508 V N -0.650 119.265 119.914 0.002 0.000 2.612 508 V HA 0.734 4.868 4.120 0.023 0.000 0.301 508 V C -0.204 175.890 176.094 0.001 0.000 1.046 508 V CA -0.352 61.947 62.300 -0.001 0.000 0.946 508 V CB 1.967 33.785 31.823 -0.009 0.000 1.003 508 V HN 0.670 nan 8.190 nan 0.000 0.459 509 T N 3.915 118.469 114.554 -0.000 0.000 2.848 509 T HA 0.446 4.810 4.350 0.023 0.000 0.285 509 T C -0.465 174.226 174.700 -0.014 0.000 0.995 509 T CA -0.716 61.389 62.100 0.007 0.000 0.970 509 T CB 1.372 70.253 68.868 0.022 0.000 0.976 509 T HN 0.814 nan 8.240 nan 0.000 0.441 510 K N 2.432 122.821 120.400 -0.019 0.000 2.368 510 K HA 0.537 4.871 4.320 0.023 0.000 0.282 510 K C 0.074 176.638 176.600 -0.059 0.000 1.035 510 K CA -0.466 55.755 56.287 -0.110 0.000 0.973 510 K CB 0.680 33.092 32.500 -0.147 0.000 0.957 510 K HN 0.484 nan 8.250 nan 0.000 0.474 511 V N -1.463 118.373 119.914 -0.129 0.000 3.181 511 V HA 0.853 4.987 4.120 0.023 0.000 0.308 511 V C -1.144 174.906 176.094 -0.074 0.000 1.214 511 V CA -1.274 61.014 62.300 -0.020 0.000 1.053 511 V CB 1.840 33.665 31.823 0.004 0.000 1.069 511 V HN 0.742 nan 8.190 nan 0.000 0.441 512 A N 0.936 123.775 122.820 0.033 0.000 2.330 512 A HA 0.902 5.236 4.320 0.023 0.000 0.327 512 A C -0.790 176.783 177.584 -0.019 0.000 1.155 512 A CA -0.715 51.336 52.037 0.023 0.000 0.803 512 A CB 1.655 20.727 19.000 0.119 0.000 1.208 512 A HN 1.480 nan 8.150 nan 0.000 0.477 513 V N 2.549 122.423 119.914 -0.067 0.000 2.444 513 V HA 0.374 4.508 4.120 0.023 0.000 0.294 513 V C 0.004 176.038 176.094 -0.101 0.000 1.022 513 V CA -0.642 61.598 62.300 -0.100 0.000 0.850 513 V CB 1.472 33.171 31.823 -0.208 0.000 0.992 513 V HN 0.925 nan 8.190 nan 0.000 0.426 514 K N 6.526 126.893 120.400 -0.055 0.000 2.183 514 K HA 0.817 5.151 4.320 0.023 0.000 0.274 514 K C -0.507 176.093 176.600 -0.000 0.000 1.009 514 K CA -0.447 55.817 56.287 -0.038 0.000 0.888 514 K CB 0.942 33.420 32.500 -0.036 0.000 1.078 514 K HN 0.841 nan 8.250 nan 0.000 0.459 515 M N 2.541 122.143 119.600 0.003 0.000 2.622 515 M HA 0.391 4.885 4.480 0.023 0.000 0.276 515 M C -1.355 174.972 176.300 0.043 0.000 1.265 515 M CA -1.136 54.211 55.300 0.078 0.000 0.850 515 M CB 1.199 33.869 32.600 0.116 0.000 1.720 515 M HN 0.292 nan 8.290 nan 0.000 0.465 516 L N 1.561 122.818 121.223 0.058 0.000 2.466 516 L HA 0.421 4.775 4.340 0.023 0.000 0.257 516 L C 0.424 177.310 176.870 0.028 0.000 1.189 516 L CA -0.437 54.421 54.840 0.030 0.000 0.813 516 L CB 0.465 42.538 42.059 0.023 0.000 1.118 516 L HN 0.717 nan 8.230 nan 0.000 0.471 517 K N 0.016 120.425 120.400 0.014 0.000 2.179 517 K HA 0.373 4.707 4.320 0.023 0.000 0.238 517 K C 1.118 177.726 176.600 0.013 0.000 1.033 517 K CA 0.201 56.495 56.287 0.011 0.000 0.926 517 K CB 0.420 32.923 32.500 0.004 0.000 1.151 517 K HN 0.731 nan 8.250 nan 0.000 0.492 518 S N 0.787 116.494 115.700 0.011 0.000 2.357 518 S HA -0.114 4.370 4.470 0.023 0.000 0.221 518 S C 1.590 176.193 174.600 0.005 0.000 1.031 518 S CA 1.898 60.104 58.200 0.010 0.000 0.982 518 S CB -0.843 62.362 63.200 0.008 0.000 0.853 518 S HN 0.739 nan 8.310 nan 0.000 0.458 519 D N 0.822 121.224 120.400 0.003 0.000 2.538 519 D HA 0.683 5.338 4.640 0.023 0.000 0.234 519 D C 0.303 176.601 176.300 -0.002 0.000 1.191 519 D CA 0.215 54.215 54.000 -0.000 0.000 0.828 519 D CB -0.563 40.237 40.800 -0.001 0.000 0.981 519 D HN 0.795 nan 8.370 nan 0.000 0.490 520 A N 1.133 123.952 122.820 -0.001 0.000 2.362 520 A HA 0.586 4.920 4.320 0.023 0.000 0.276 520 A C 1.209 178.789 177.584 -0.007 0.000 1.153 520 A CA 0.112 52.147 52.037 -0.004 0.000 0.813 520 A CB 0.098 19.097 19.000 -0.001 0.000 1.081 520 A HN 0.507 nan 8.150 nan 0.000 0.507 521 T N -0.488 114.060 114.554 -0.011 0.000 2.788 521 T HA 0.527 4.892 4.350 0.023 0.000 0.280 521 T C 1.274 175.966 174.700 -0.014 0.000 0.984 521 T CA 0.303 62.395 62.100 -0.013 0.000 0.972 521 T CB 0.694 69.552 68.868 -0.017 0.000 1.039 521 T HN 0.895 nan 8.240 nan 0.000 0.530 522 E N -0.206 119.985 120.200 -0.015 0.000 2.338 522 E HA -0.061 4.303 4.350 0.023 0.000 0.197 522 E C 1.912 178.501 176.600 -0.018 0.000 1.007 522 E CA 1.483 57.874 56.400 -0.015 0.000 0.849 522 E CB -0.655 29.037 29.700 -0.014 0.000 0.774 522 E HN 0.736 nan 8.360 nan 0.000 0.506 523 K N 1.360 121.748 120.400 -0.021 0.000 2.031 523 K HA -0.106 4.228 4.320 0.023 0.000 0.205 523 K C 1.672 178.257 176.600 -0.026 0.000 1.049 523 K CA 1.630 57.902 56.287 -0.025 0.000 0.939 523 K CB -0.183 32.299 32.500 -0.030 0.000 0.717 523 K HN 0.311 nan 8.250 nan 0.000 0.438 524 D N 0.314 120.699 120.400 -0.024 0.000 2.221 524 D HA -0.152 4.502 4.640 0.023 0.000 0.204 524 D C 1.683 177.969 176.300 -0.023 0.000 0.982 524 D CA 0.939 54.925 54.000 -0.024 0.000 0.857 524 D CB -0.015 40.774 40.800 -0.019 0.000 0.934 524 D HN 0.204 nan 8.370 nan 0.000 0.475 525 L N 0.150 121.360 121.223 -0.021 0.000 2.313 525 L HA 0.024 4.378 4.340 0.023 0.000 0.214 525 L C 2.071 178.926 176.870 -0.026 0.000 1.119 525 L CA 1.127 55.954 54.840 -0.020 0.000 0.809 525 L CB -0.150 41.898 42.059 -0.017 0.000 0.933 525 L HN -0.219 nan 8.230 nan 0.000 0.449 526 S N -0.206 115.478 115.700 -0.027 0.000 2.345 526 S HA -0.131 4.353 4.470 0.023 0.000 0.219 526 S C 1.471 176.049 174.600 -0.037 0.000 1.031 526 S CA 1.276 59.459 58.200 -0.029 0.000 0.984 526 S CB -0.261 62.923 63.200 -0.026 0.000 0.874 526 S HN 0.525 nan 8.310 nan 0.000 0.451 527 D N 1.438 121.814 120.400 -0.040 0.000 2.104 527 D HA -0.089 4.565 4.640 0.023 0.000 0.194 527 D C 1.890 178.153 176.300 -0.061 0.000 0.994 527 D CA 0.618 54.587 54.000 -0.051 0.000 0.830 527 D CB -0.592 40.178 40.800 -0.049 0.000 0.959 527 D HN 0.167 nan 8.370 nan 0.000 0.452 528 L N 0.798 121.989 121.223 -0.052 0.000 2.013 528 L HA -0.147 4.207 4.340 0.023 0.000 0.212 528 L C 2.159 178.990 176.870 -0.065 0.000 1.073 528 L CA 1.429 56.235 54.840 -0.056 0.000 0.753 528 L CB -0.441 41.597 42.059 -0.035 0.000 0.890 528 L HN 0.047 nan 8.230 nan 0.000 0.432 529 I N -1.515 119.023 120.570 -0.054 0.000 2.252 529 I HA -0.289 3.895 4.170 0.023 0.000 0.245 529 I C 2.364 178.438 176.117 -0.070 0.000 1.102 529 I CA 1.271 62.537 61.300 -0.057 0.000 1.385 529 I CB -0.440 37.535 38.000 -0.041 0.000 1.064 529 I HN 0.220 nan 8.210 nan 0.000 0.414 530 S N 0.292 115.953 115.700 -0.066 0.000 2.359 530 S HA -0.285 4.199 4.470 0.023 0.000 0.224 530 S C 1.925 176.466 174.600 -0.098 0.000 1.035 530 S CA 1.704 59.862 58.200 -0.071 0.000 1.018 530 S CB -0.389 62.773 63.200 -0.063 0.000 0.876 530 S HN 0.470 nan 8.310 nan 0.000 0.448 531 E N 0.629 120.758 120.200 -0.118 0.000 2.160 531 E HA -0.181 4.183 4.350 0.023 0.000 0.195 531 E C 2.010 178.496 176.600 -0.189 0.000 0.991 531 E CA 1.004 57.304 56.400 -0.168 0.000 0.810 531 E CB -0.141 29.456 29.700 -0.171 0.000 0.742 531 E HN 0.544 nan 8.360 nan 0.000 0.466 532 M N 0.314 119.817 119.600 -0.161 0.000 2.098 532 M HA -0.142 4.352 4.480 0.023 0.000 0.262 532 M C 1.769 177.947 176.300 -0.205 0.000 1.072 532 M CA 1.422 56.605 55.300 -0.195 0.000 1.133 532 M CB 0.100 32.602 32.600 -0.163 0.000 1.344 532 M HN -0.051 nan 8.290 nan 0.000 0.414 533 E N 0.351 120.467 120.200 -0.141 0.000 2.118 533 E HA -0.250 4.114 4.350 0.023 0.000 0.195 533 E C 1.831 178.383 176.600 -0.079 0.000 0.992 533 E CA 1.556 57.895 56.400 -0.102 0.000 0.804 533 E CB -0.622 29.042 29.700 -0.059 0.000 0.741 533 E HN 0.549 nan 8.360 nan 0.000 0.458 534 M N -0.114 119.436 119.600 -0.083 0.000 2.132 534 M HA -0.047 4.447 4.480 0.023 0.000 0.263 534 M C 2.113 178.405 176.300 -0.014 0.000 1.065 534 M CA 1.367 56.641 55.300 -0.045 0.000 1.122 534 M CB -0.139 32.419 32.600 -0.071 0.000 1.365 534 M HN -0.005 nan 8.290 nan 0.000 0.411 535 M N -0.621 118.925 119.600 -0.090 0.000 2.229 535 M HA -0.207 4.287 4.480 0.023 0.000 0.264 535 M C 1.957 178.211 176.300 -0.077 0.000 1.063 535 M CA 1.511 56.780 55.300 -0.051 0.000 1.114 535 M CB -0.346 32.143 32.600 -0.186 0.000 1.387 535 M HN 0.227 nan 8.290 nan 0.000 0.420 536 K N -0.113 120.176 120.400 -0.186 0.000 2.026 536 K HA -0.109 4.225 4.320 0.023 0.000 0.208 536 K C 1.991 178.636 176.600 0.075 0.000 1.048 536 K CA 1.188 57.377 56.287 -0.164 0.000 0.929 536 K CB -0.075 32.323 32.500 -0.170 0.000 0.713 536 K HN 0.286 nan 8.250 nan 0.000 0.439 537 M N 0.568 120.205 119.600 0.061 0.000 2.099 537 M HA -0.086 4.408 4.480 0.023 0.000 0.262 537 M C 2.295 178.661 176.300 0.110 0.000 1.067 537 M CA 1.453 56.806 55.300 0.088 0.000 1.124 537 M CB -0.716 31.917 32.600 0.054 0.000 1.353 537 M HN 0.132 nan 8.290 nan 0.000 0.410 538 I N 0.154 120.800 120.570 0.126 0.000 2.399 538 I HA -0.174 4.010 4.170 0.023 0.000 0.254 538 I C 1.256 177.520 176.117 0.245 0.000 1.146 538 I CA 0.866 62.259 61.300 0.156 0.000 1.412 538 I CB -0.935 37.204 38.000 0.233 0.000 1.076 538 I HN 0.487 nan 8.210 nan 0.000 0.432 539 G N 1.056 110.011 108.800 0.257 0.000 2.781 539 G HA2 -0.213 3.761 3.960 0.023 0.000 0.683 539 G HA3 -0.213 3.761 3.960 0.023 0.000 0.683 539 G C -0.485 174.567 174.900 0.253 0.000 1.390 539 G CA -0.747 44.531 45.100 0.297 0.000 0.850 539 G HN 0.233 nan 8.290 nan 0.000 0.557 540 K N 0.397 120.881 120.400 0.139 0.000 2.118 540 K HA 0.625 4.959 4.320 0.023 0.000 0.264 540 K C 0.010 176.424 176.600 -0.310 0.000 1.000 540 K CA -0.675 55.599 56.287 -0.021 0.000 0.929 540 K CB 1.261 33.774 32.500 0.021 0.000 1.021 540 K HN 0.713 nan 8.250 nan 0.000 0.463 541 H N 1.432 120.229 119.070 -0.456 0.000 3.112 541 H HA 0.034 4.604 4.556 0.023 0.000 0.347 541 H C -0.055 175.080 175.328 -0.322 0.000 1.188 541 H CA -0.388 55.296 56.048 -0.606 0.000 1.240 541 H CB 1.700 30.748 29.762 -1.191 0.000 1.920 541 H HN 0.624 nan 8.280 nan 0.000 0.535 542 K N 2.805 122.727 120.400 -0.797 0.000 2.074 542 K HA -0.153 4.181 4.320 0.023 0.000 0.209 542 K C 0.094 176.604 176.600 -0.151 0.000 1.048 542 K CA 2.080 58.130 56.287 -0.394 0.000 0.926 542 K CB 0.055 32.307 32.500 -0.412 0.000 0.713 542 K HN 0.507 nan 8.250 nan 0.000 0.444 543 N N 0.737 119.466 118.700 0.047 0.000 2.378 543 N HA 0.188 4.942 4.740 0.023 0.000 0.243 543 N C -0.729 174.787 175.510 0.009 0.000 1.137 543 N CA -0.147 52.935 53.050 0.054 0.000 0.862 543 N CB 0.272 38.783 38.487 0.041 0.000 1.116 543 N HN 0.276 nan 8.380 nan 0.000 0.499 544 I N -4.168 116.397 120.570 -0.007 0.000 2.894 544 I HA 0.476 4.660 4.170 0.023 0.000 0.302 544 I C -0.887 175.282 176.117 0.087 0.000 1.188 544 I CA -1.187 60.096 61.300 -0.027 0.000 1.014 544 I CB 1.575 39.403 38.000 -0.285 0.000 1.242 544 I HN -0.252 nan 8.210 nan 0.000 0.430 545 I N 4.648 125.354 120.570 0.227 0.000 2.471 545 I HA 0.116 4.300 4.170 0.023 0.000 0.294 545 I C 0.302 176.556 176.117 0.228 0.000 1.123 545 I CA 0.430 61.842 61.300 0.186 0.000 1.336 545 I CB -1.119 36.974 38.000 0.155 0.000 1.430 545 I HN 0.638 nan 8.210 nan 0.000 0.533 546 N N 5.352 124.135 118.700 0.137 0.000 2.467 546 N HA 0.175 4.930 4.740 0.023 0.000 0.262 546 N C -0.263 175.301 175.510 0.090 0.000 1.234 546 N CA -0.609 52.520 53.050 0.131 0.000 0.952 546 N CB 1.768 40.312 38.487 0.095 0.000 1.158 546 N HN 0.328 nan 8.380 nan 0.000 0.463 547 L N 1.699 122.949 121.223 0.046 0.000 2.305 547 L HA 0.207 4.561 4.340 0.023 0.000 0.281 547 L C 0.733 177.671 176.870 0.114 0.000 1.085 547 L CA 0.202 55.006 54.840 -0.060 0.000 0.813 547 L CB 0.527 42.356 42.059 -0.383 0.000 1.157 547 L HN 0.524 nan 8.230 nan 0.000 0.436 548 L N 4.162 125.469 121.223 0.141 0.000 2.537 548 L HA 0.532 4.886 4.340 0.023 0.000 0.224 548 L C 0.926 178.005 176.870 0.348 0.000 1.065 548 L CA 0.421 55.407 54.840 0.243 0.000 0.860 548 L CB 0.008 42.152 42.059 0.142 0.000 1.086 548 L HN 0.839 nan 8.230 nan 0.000 0.482 549 G N -0.346 108.623 108.800 0.282 0.000 2.323 549 G HA2 0.588 4.562 3.960 0.023 0.000 0.291 549 G HA3 0.588 4.562 3.960 0.023 0.000 0.291 549 G C -2.169 172.834 174.900 0.172 0.000 1.278 549 G CA 0.089 45.389 45.100 0.334 0.000 0.860 549 G HN 0.126 nan 8.290 nan 0.000 0.504 550 A N -1.810 121.113 122.820 0.173 0.000 2.594 550 A HA 0.600 4.934 4.320 0.023 0.000 0.296 550 A C -1.114 176.530 177.584 0.101 0.000 1.061 550 A CA -0.099 52.005 52.037 0.111 0.000 0.689 550 A CB 1.023 20.061 19.000 0.062 0.000 1.280 550 A HN 1.728 nan 8.150 nan 0.000 0.406 551 C N 2.608 121.958 119.300 0.083 0.000 2.242 551 C HA 0.543 5.017 4.460 0.023 0.000 0.317 551 C C 1.737 176.683 174.990 -0.074 0.000 1.087 551 C CA 0.323 59.346 59.018 0.007 0.000 1.535 551 C CB -0.724 27.013 27.740 -0.005 0.000 1.893 551 C HN 0.990 nan 8.230 nan 0.000 0.426 552 T N -1.349 113.180 114.554 -0.041 0.000 3.034 552 T HA 0.062 4.426 4.350 0.023 0.000 0.248 552 T C 0.614 175.274 174.700 -0.066 0.000 1.040 552 T CA 0.387 62.455 62.100 -0.053 0.000 1.107 552 T CB 0.103 68.963 68.868 -0.014 0.000 0.932 552 T HN 0.515 nan 8.240 nan 0.000 0.474 553 Q N 2.041 121.809 119.800 -0.053 0.000 2.293 553 Q HA 0.261 4.615 4.340 0.023 0.000 0.251 553 Q C -0.617 175.341 176.000 -0.070 0.000 0.930 553 Q CA 0.129 55.903 55.803 -0.048 0.000 0.893 553 Q CB 0.551 29.274 28.738 -0.026 0.000 1.215 553 Q HN 0.415 nan 8.270 nan 0.000 0.425 554 D N 1.202 121.566 120.400 -0.059 0.000 3.142 554 D HA -0.089 4.565 4.640 0.023 0.000 0.221 554 D C 0.259 176.504 176.300 -0.091 0.000 1.193 554 D CA 1.976 55.940 54.000 -0.061 0.000 0.900 554 D CB -0.802 39.972 40.800 -0.043 0.000 0.886 554 D HN 0.904 nan 8.370 nan 0.000 0.399 555 G N -0.302 108.433 108.800 -0.108 0.000 2.346 555 G HA2 0.248 4.222 3.960 0.023 0.000 0.294 555 G HA3 0.248 4.222 3.960 0.023 0.000 0.294 555 G C -2.802 171.977 174.900 -0.201 0.000 1.294 555 G CA -0.949 44.061 45.100 -0.150 0.000 0.962 555 G HN 0.209 nan 8.290 nan 0.000 0.508 556 P HA 0.456 nan 4.420 nan 0.000 0.271 556 P C -0.178 176.883 177.300 -0.398 0.000 1.218 556 P CA -0.509 62.442 63.100 -0.248 0.000 0.780 556 P CB 0.721 32.349 31.700 -0.120 0.000 0.901 557 L N 4.291 125.430 121.223 -0.140 0.000 2.361 557 L HA 0.212 4.566 4.340 0.023 0.000 0.278 557 L C -1.137 175.822 176.870 0.148 0.000 1.113 557 L CA 0.175 54.975 54.840 -0.067 0.000 0.849 557 L CB -0.824 41.228 42.059 -0.012 0.000 1.155 557 L HN 0.212 nan 8.230 nan 0.000 0.452 558 Y N 4.957 125.248 120.300 -0.014 0.000 2.328 558 Y HA 0.420 4.983 4.550 0.021 0.000 0.333 558 Y C -0.209 175.679 175.900 -0.020 0.000 0.958 558 Y CA -1.340 56.751 58.100 -0.015 0.000 1.167 558 Y CB 1.671 40.127 38.460 -0.007 0.000 1.151 558 Y HN 0.241 nan 8.280 nan 0.000 0.470 559 V N 6.279 126.265 119.914 0.120 0.000 2.288 559 V HA 0.295 4.429 4.120 0.023 0.000 0.266 559 V C 0.252 176.354 176.094 0.014 0.000 1.048 559 V CA -0.649 61.668 62.300 0.028 0.000 0.842 559 V CB 0.119 31.925 31.823 -0.028 0.000 1.064 559 V HN 0.526 nan 8.190 nan 0.000 0.472 560 I N 6.393 126.984 120.570 0.035 0.000 2.379 560 I HA 0.359 4.543 4.170 0.023 0.000 0.290 560 I C 0.249 176.381 176.117 0.026 0.000 1.063 560 I CA 0.016 61.336 61.300 0.034 0.000 1.351 560 I CB 0.815 38.856 38.000 0.068 0.000 1.410 560 I HN 0.518 nan 8.210 nan 0.000 0.505 561 V N 2.113 122.041 119.914 0.023 0.000 3.126 561 V HA 0.537 4.671 4.120 0.023 0.000 0.314 561 V C -0.050 176.085 176.094 0.068 0.000 1.138 561 V CA -1.061 61.258 62.300 0.032 0.000 1.034 561 V CB 1.610 33.436 31.823 0.004 0.000 1.075 561 V HN 0.651 nan 8.190 nan 0.000 0.442 562 E N 0.556 120.803 120.200 0.078 0.000 2.436 562 E HA 0.109 4.474 4.350 0.023 0.000 0.262 562 E C -1.497 175.188 176.600 0.141 0.000 1.063 562 E CA 0.206 56.665 56.400 0.098 0.000 0.944 562 E CB 0.515 30.258 29.700 0.071 0.000 0.950 562 E HN 0.689 nan 8.360 nan 0.000 0.444 563 Y N 0.811 121.115 120.300 0.006 0.000 2.330 563 Y HA 0.429 4.992 4.550 0.022 0.000 0.336 563 Y C -0.768 175.131 175.900 -0.001 0.000 1.036 563 Y CA -1.216 56.884 58.100 0.000 0.000 1.125 563 Y CB 1.222 39.681 38.460 -0.001 0.000 1.194 563 Y HN 0.429 nan 8.280 nan 0.000 0.469 564 A N 4.444 126.915 122.820 -0.582 0.000 2.508 564 A HA 0.406 4.740 4.320 0.023 0.000 0.336 564 A C 0.829 177.897 177.584 -0.860 0.000 1.360 564 A CA 0.036 51.752 52.037 -0.535 0.000 0.841 564 A CB -0.233 18.620 19.000 -0.245 0.000 1.136 564 A HN 0.957 nan 8.150 nan 0.000 0.489 565 S N 2.350 117.476 115.700 -0.957 0.000 2.368 565 S HA -0.170 4.314 4.470 0.023 0.000 0.225 565 S C 1.245 175.710 174.600 -0.225 0.000 1.030 565 S CA 1.419 59.238 58.200 -0.634 0.000 0.999 565 S CB -0.380 62.681 63.200 -0.231 0.000 0.844 565 S HN 0.649 nan 8.310 nan 0.000 0.459 566 K N 1.926 122.232 120.400 -0.158 0.000 2.569 566 K HA 0.303 4.637 4.320 0.023 0.000 0.193 566 K C 1.202 177.802 176.600 0.001 0.000 1.026 566 K CA 0.248 56.522 56.287 -0.022 0.000 1.093 566 K CB -0.649 31.884 32.500 0.055 0.000 0.849 566 K HN 0.594 nan 8.250 nan 0.000 0.509 567 G N 2.470 111.233 108.800 -0.063 0.000 2.752 567 G HA2 -0.322 3.652 3.960 0.023 0.000 0.234 567 G HA3 -0.322 3.652 3.960 0.023 0.000 0.234 567 G C -0.482 174.406 174.900 -0.020 0.000 1.367 567 G CA -0.271 44.814 45.100 -0.025 0.000 0.879 567 G HN 0.564 nan 8.290 nan 0.000 0.563 568 N N -0.763 117.939 118.700 0.003 0.000 2.444 568 N HA 0.387 5.141 4.740 0.023 0.000 0.255 568 N C 1.377 176.911 175.510 0.041 0.000 1.255 568 N CA 0.029 53.081 53.050 0.004 0.000 0.933 568 N CB 0.712 39.201 38.487 0.004 0.000 1.143 568 N HN 1.024 nan 8.380 nan 0.000 0.453 569 L N 0.168 121.405 121.223 0.023 0.000 2.187 569 L HA -0.074 4.280 4.340 0.023 0.000 0.213 569 L C 2.375 179.317 176.870 0.120 0.000 1.100 569 L CA 1.638 56.517 54.840 0.065 0.000 0.765 569 L CB -0.755 41.317 42.059 0.021 0.000 0.904 569 L HN 0.815 nan 8.230 nan 0.000 0.437 570 R N -0.491 120.059 120.500 0.084 0.000 2.057 570 R HA -0.142 4.212 4.340 0.023 0.000 0.229 570 R C 2.105 178.451 176.300 0.078 0.000 1.136 570 R CA 1.683 57.833 56.100 0.083 0.000 0.952 570 R CB -0.214 30.131 30.300 0.076 0.000 0.848 570 R HN 0.502 nan 8.270 nan 0.000 0.430 571 E N -0.375 119.870 120.200 0.075 0.000 2.038 571 E HA -0.274 4.090 4.350 0.023 0.000 0.195 571 E C 1.860 178.505 176.600 0.074 0.000 1.000 571 E CA 1.656 58.093 56.400 0.062 0.000 0.803 571 E CB -0.443 29.292 29.700 0.058 0.000 0.750 571 E HN 0.376 nan 8.360 nan 0.000 0.448 572 Y N 1.716 122.005 120.300 -0.017 0.000 2.102 572 Y HA -0.295 4.270 4.550 0.025 0.000 0.280 572 Y C 1.996 177.880 175.900 -0.027 0.000 1.178 572 Y CA 1.686 59.771 58.100 -0.024 0.000 1.146 572 Y CB -0.296 38.147 38.460 -0.029 0.000 0.968 572 Y HN -0.040 nan 8.280 nan 0.000 0.504 573 L N -0.354 120.891 121.223 0.036 0.000 2.027 573 L HA -0.258 4.097 4.340 0.023 0.000 0.206 573 L C 2.612 179.422 176.870 -0.099 0.000 1.074 573 L CA 1.740 56.541 54.840 -0.065 0.000 0.745 573 L CB -0.703 41.360 42.059 0.007 0.000 0.898 573 L HN 0.284 nan 8.230 nan 0.000 0.433 574 Q N -0.077 119.695 119.800 -0.046 0.000 2.061 574 Q HA -0.181 4.173 4.340 0.023 0.000 0.204 574 Q C 2.094 178.055 176.000 -0.065 0.000 0.984 574 Q CA 1.607 57.385 55.803 -0.042 0.000 0.846 574 Q CB -0.327 28.407 28.738 -0.006 0.000 0.902 574 Q HN 0.538 nan 8.270 nan 0.000 0.421 575 A N 0.690 123.464 122.820 -0.076 0.000 2.263 575 A HA -0.083 4.251 4.320 0.023 0.000 0.205 575 A C 1.108 178.613 177.584 -0.131 0.000 1.226 575 A CA 0.635 52.620 52.037 -0.085 0.000 0.810 575 A CB -0.139 18.819 19.000 -0.070 0.000 0.784 575 A HN 0.201 nan 8.150 nan 0.000 0.486 576 R N -1.045 119.358 120.500 -0.162 0.000 2.566 576 R HA 0.157 4.511 4.340 0.023 0.000 0.388 576 R C -0.241 175.984 176.300 -0.124 0.000 0.989 576 R CA -0.338 55.655 56.100 -0.178 0.000 1.164 576 R CB 0.626 30.743 30.300 -0.303 0.000 1.459 576 R HN 0.304 nan 8.270 nan 0.000 0.553 577 R N 2.427 122.870 120.500 -0.094 0.000 2.490 577 R HA 0.181 4.535 4.340 0.023 0.000 0.280 577 R C -1.957 174.309 176.300 -0.057 0.000 1.077 577 R CA -1.323 54.734 56.100 -0.071 0.000 1.065 577 R CB 0.297 30.563 30.300 -0.057 0.000 1.003 577 R HN -0.031 nan 8.270 nan 0.000 0.470 578 P HA 0.133 nan 4.420 nan 0.000 0.271 578 P C -2.292 174.989 177.300 -0.031 0.000 1.233 578 P CA -0.853 62.224 63.100 -0.038 0.000 0.789 578 P CB -0.222 31.458 31.700 -0.033 0.000 0.951 595 L N 1.060 122.247 121.223 -0.061 0.000 2.334 595 L HA 0.614 4.968 4.340 0.023 0.000 0.276 595 L C 0.375 177.239 176.870 -0.010 0.000 1.014 595 L CA -0.606 54.213 54.840 -0.034 0.000 0.815 595 L CB 1.852 43.885 42.059 -0.044 0.000 1.268 595 L HN 0.764 nan 8.230 nan 0.000 0.428 596 S N 0.491 116.196 115.700 0.009 0.000 2.652 596 S HA 0.242 4.726 4.470 0.023 0.000 0.267 596 S C 0.979 175.603 174.600 0.039 0.000 1.201 596 S CA -0.390 57.822 58.200 0.019 0.000 0.996 596 S CB 1.309 64.522 63.200 0.021 0.000 1.054 596 S HN 0.554 nan 8.310 nan 0.000 0.561 597 S N 0.179 115.909 115.700 0.050 0.000 2.387 597 S HA 0.011 4.495 4.470 0.023 0.000 0.226 597 S C 1.801 176.462 174.600 0.101 0.000 1.026 597 S CA 0.776 59.028 58.200 0.087 0.000 0.972 597 S CB -0.432 62.807 63.200 0.065 0.000 0.814 597 S HN 0.714 nan 8.310 nan 0.000 0.477 598 K N 0.926 121.366 120.400 0.066 0.000 2.148 598 K HA -0.106 4.228 4.320 0.023 0.000 0.204 598 K C 1.177 177.819 176.600 0.070 0.000 1.050 598 K CA 1.157 57.481 56.287 0.062 0.000 0.942 598 K CB -0.065 32.456 32.500 0.035 0.000 0.724 598 K HN 0.216 nan 8.250 nan 0.000 0.446 599 D N 0.954 121.392 120.400 0.062 0.000 2.117 599 D HA -0.148 4.506 4.640 0.023 0.000 0.198 599 D C 1.990 178.330 176.300 0.065 0.000 0.982 599 D CA 0.963 55.003 54.000 0.066 0.000 0.828 599 D CB -0.071 40.766 40.800 0.061 0.000 0.967 599 D HN 0.210 nan 8.370 nan 0.000 0.464 600 L N 0.454 121.704 121.223 0.046 0.000 2.027 600 L HA -0.124 4.230 4.340 0.023 0.000 0.206 600 L C 2.587 179.458 176.870 0.002 0.000 1.074 600 L CA 0.631 55.441 54.840 -0.049 0.000 0.745 600 L CB -0.433 41.562 42.059 -0.106 0.000 0.898 600 L HN -0.077 nan 8.230 nan 0.000 0.433 601 V N -1.085 118.943 119.914 0.189 0.000 2.515 601 V HA -0.243 3.891 4.120 0.023 0.000 0.250 601 V C 2.641 178.862 176.094 0.211 0.000 1.058 601 V CA 1.895 64.366 62.300 0.284 0.000 1.064 601 V CB -0.137 31.830 31.823 0.240 0.000 0.675 601 V HN 0.428 nan 8.190 nan 0.000 0.461 602 S N -1.501 114.291 115.700 0.152 0.000 2.428 602 S HA -0.198 4.286 4.470 0.023 0.000 0.230 602 S C 2.025 176.742 174.600 0.194 0.000 1.014 602 S CA 1.432 59.733 58.200 0.168 0.000 0.957 602 S CB -0.490 62.774 63.200 0.106 0.000 0.784 602 S HN 0.726 nan 8.310 nan 0.000 0.499 603 C N 1.285 120.659 119.300 0.122 0.000 2.457 603 C HA 0.312 4.786 4.460 0.023 0.000 0.278 603 C C 2.892 177.953 174.990 0.119 0.000 1.309 603 C CA 0.865 59.929 59.018 0.077 0.000 1.735 603 C CB -1.608 26.142 27.740 0.017 0.000 1.992 603 C HN 0.652 nan 8.230 nan 0.000 0.493 604 A N -0.902 122.013 122.820 0.159 0.000 1.930 604 A HA -0.109 4.225 4.320 0.023 0.000 0.217 604 A C 2.028 179.851 177.584 0.398 0.000 1.175 604 A CA 1.689 53.898 52.037 0.286 0.000 0.627 604 A CB -1.182 17.992 19.000 0.291 0.000 0.815 604 A HN 0.793 nan 8.150 nan 0.000 0.443 605 Y N 0.863 121.285 120.300 0.204 0.000 2.097 605 Y HA -0.285 4.281 4.550 0.027 0.000 0.282 605 Y C 2.456 178.420 175.900 0.105 0.000 1.152 605 Y CA 2.382 60.572 58.100 0.150 0.000 1.136 605 Y CB -0.591 37.932 38.460 0.104 0.000 0.975 605 Y HN 0.457 nan 8.280 nan 0.000 0.498 606 Q N -0.847 118.932 119.800 -0.036 0.000 2.124 606 Q HA -0.160 4.194 4.340 0.023 0.000 0.202 606 Q C 2.357 178.295 176.000 -0.103 0.000 0.977 606 Q CA 1.838 57.564 55.803 -0.129 0.000 0.850 606 Q CB -0.331 28.407 28.738 -0.000 0.000 0.901 606 Q HN 0.407 nan 8.270 nan 0.000 0.429 607 V N 1.060 120.987 119.914 0.021 0.000 2.261 607 V HA -0.290 3.844 4.120 0.023 0.000 0.246 607 V C 2.323 178.349 176.094 -0.115 0.000 1.047 607 V CA 1.869 64.206 62.300 0.062 0.000 1.015 607 V CB -1.020 30.999 31.823 0.327 0.000 0.642 607 V HN 0.419 nan 8.190 nan 0.000 0.446 608 A N -0.197 122.521 122.820 -0.170 0.000 1.948 608 A HA -0.273 4.061 4.320 0.023 0.000 0.220 608 A C 2.354 179.711 177.584 -0.378 0.000 1.177 608 A CA 2.067 53.851 52.037 -0.421 0.000 0.636 608 A CB -0.526 18.305 19.000 -0.282 0.000 0.815 608 A HN 0.540 nan 8.150 nan 0.000 0.449 609 R N -1.172 119.104 120.500 -0.374 0.000 2.115 609 R HA -0.048 4.306 4.340 0.023 0.000 0.226 609 R C 2.435 178.506 176.300 -0.382 0.000 1.100 609 R CA 0.884 56.774 56.100 -0.350 0.000 0.980 609 R CB -0.535 29.564 30.300 -0.335 0.000 0.875 609 R HN 0.535 nan 8.270 nan 0.000 0.445 610 G N 1.182 109.791 108.800 -0.318 0.000 2.433 610 G HA2 -0.243 3.731 3.960 0.023 0.000 0.216 610 G HA3 -0.243 3.731 3.960 0.023 0.000 0.216 610 G C 1.386 176.035 174.900 -0.418 0.000 1.186 610 G CA 0.505 45.413 45.100 -0.319 0.000 0.779 610 G HN 0.052 nan 8.290 nan 0.000 0.543 611 M N 0.649 119.925 119.600 -0.539 0.000 2.159 611 M HA 0.005 4.499 4.480 0.023 0.000 0.263 611 M C 2.229 178.024 176.300 -0.842 0.000 1.063 611 M CA 1.121 55.900 55.300 -0.869 0.000 1.110 611 M CB -1.026 30.593 32.600 -1.636 0.000 1.374 611 M HN 0.527 nan 8.290 nan 0.000 0.411 612 E N -0.630 119.203 120.200 -0.611 0.000 2.051 612 E HA -0.252 4.112 4.350 0.023 0.000 0.192 612 E C 2.120 178.532 176.600 -0.313 0.000 0.991 612 E CA 1.234 57.423 56.400 -0.351 0.000 0.799 612 E CB -0.294 29.285 29.700 -0.202 0.000 0.748 612 E HN 0.463 nan 8.360 nan 0.000 0.449 613 Y N 1.365 121.371 120.300 -0.491 0.000 2.097 613 Y HA -0.226 4.343 4.550 0.031 0.000 0.282 613 Y C 2.037 177.728 175.900 -0.350 0.000 1.152 613 Y CA 1.916 59.740 58.100 -0.459 0.000 1.136 613 Y CB -0.352 37.638 38.460 -0.784 0.000 0.975 613 Y HN 0.043 nan 8.280 nan 0.000 0.498 614 L N -0.296 120.724 121.223 -0.337 0.000 2.127 614 L HA -0.276 4.078 4.340 0.023 0.000 0.211 614 L C 2.723 179.429 176.870 -0.273 0.000 1.089 614 L CA 1.191 55.839 54.840 -0.319 0.000 0.757 614 L CB -0.945 40.953 42.059 -0.269 0.000 0.899 614 L HN 0.405 nan 8.230 nan 0.000 0.434 615 A N -0.023 122.602 122.820 -0.326 0.000 1.897 615 A HA -0.187 4.147 4.320 0.023 0.000 0.215 615 A C 2.501 179.874 177.584 -0.352 0.000 1.181 615 A CA 1.645 53.441 52.037 -0.401 0.000 0.620 615 A CB -0.654 18.085 19.000 -0.435 0.000 0.821 615 A HN 0.498 nan 8.150 nan 0.000 0.443 616 S N -0.625 114.877 115.700 -0.330 0.000 2.442 616 S HA -0.074 4.410 4.470 0.023 0.000 0.236 616 S C 1.351 175.788 174.600 -0.272 0.000 1.007 616 S CA 1.274 59.308 58.200 -0.275 0.000 0.965 616 S CB -0.154 62.880 63.200 -0.277 0.000 0.773 616 S HN 0.400 nan 8.310 nan 0.000 0.504 617 K N 0.528 120.725 120.400 -0.337 0.000 2.397 617 K HA 0.254 4.588 4.320 0.023 0.000 0.202 617 K C -0.193 176.347 176.600 -0.099 0.000 1.022 617 K CA -0.052 56.079 56.287 -0.260 0.000 1.141 617 K CB 0.284 32.550 32.500 -0.390 0.000 0.857 617 K HN 0.223 nan 8.250 nan 0.000 0.514 618 K N -1.021 119.364 120.400 -0.025 0.000 3.391 618 K HA -0.161 4.173 4.320 0.023 0.000 0.307 618 K C -0.205 176.475 176.600 0.134 0.000 1.304 618 K CA 0.561 56.910 56.287 0.102 0.000 0.904 618 K CB -2.721 29.809 32.500 0.051 0.000 1.293 618 K HN 0.393 nan 8.250 nan 0.000 0.470 619 C N 1.056 120.428 119.300 0.120 0.000 2.307 619 C HA 0.660 5.134 4.460 0.023 0.000 0.340 619 C C 0.390 175.500 174.990 0.201 0.000 1.275 619 C CA -0.942 58.144 59.018 0.114 0.000 1.811 619 C CB -0.400 27.380 27.740 0.067 0.000 2.372 619 C HN 0.357 nan 8.230 nan 0.000 0.531 620 I N 7.024 127.677 120.570 0.139 0.000 2.354 620 I HA 0.243 4.427 4.170 0.023 0.000 0.292 620 I C 1.259 177.479 176.117 0.173 0.000 0.989 620 I CA -0.438 60.963 61.300 0.168 0.000 1.188 620 I CB 1.161 39.191 38.000 0.050 0.000 1.342 620 I HN 0.812 nan 8.210 nan 0.000 0.457 621 H N 6.967 126.124 119.070 0.145 0.000 2.307 621 H HA 0.026 4.600 4.556 0.029 0.000 0.303 621 H C 1.221 176.605 175.328 0.094 0.000 1.073 621 H CA 1.964 58.090 56.048 0.130 0.000 1.338 621 H CB 0.465 30.314 29.762 0.145 0.000 1.389 621 H HN 0.649 nan 8.280 nan 0.000 0.503 622 R N -1.263 119.468 120.500 0.385 0.000 3.621 622 R HA -0.188 4.166 4.340 0.023 0.000 0.410 622 R C -0.174 176.322 176.300 0.327 0.000 0.541 622 R CA 1.531 57.798 56.100 0.280 0.000 1.518 622 R CB -1.510 28.747 30.300 -0.072 0.000 2.022 622 R HN 0.361 nan 8.270 nan 0.000 0.356 623 D N 0.484 121.144 120.400 0.432 0.000 2.908 623 D HA 0.181 4.835 4.640 0.023 0.000 0.361 623 D C -1.055 175.219 176.300 -0.044 0.000 1.416 623 D CA -0.422 53.713 54.000 0.224 0.000 0.796 623 D CB 0.425 41.332 40.800 0.177 0.000 1.185 623 D HN 0.054 nan 8.370 nan 0.000 0.451 624 L N 1.615 122.714 121.223 -0.207 0.000 2.500 624 L HA 0.572 4.926 4.340 0.023 0.000 0.272 624 L C -0.438 176.399 176.870 -0.054 0.000 1.149 624 L CA 0.360 54.991 54.840 -0.349 0.000 0.897 624 L CB 0.062 42.066 42.059 -0.092 0.000 1.178 624 L HN 0.221 nan 8.230 nan 0.000 0.473 625 A N 3.995 126.731 122.820 -0.140 0.000 2.601 625 A HA 0.717 5.051 4.320 0.023 0.000 0.291 625 A C 0.548 178.089 177.584 -0.071 0.000 1.075 625 A CA -0.171 51.758 52.037 -0.180 0.000 0.671 625 A CB 0.455 18.937 19.000 -0.863 0.000 1.277 625 A HN 0.989 nan 8.150 nan 0.000 0.417 626 A N 0.433 123.269 122.820 0.026 0.000 1.978 626 A HA -0.154 4.180 4.320 0.023 0.000 0.220 626 A C 1.976 179.553 177.584 -0.013 0.000 1.170 626 A CA 2.083 54.145 52.037 0.042 0.000 0.636 626 A CB -0.675 18.385 19.000 0.101 0.000 0.810 626 A HN 1.042 nan 8.150 nan 0.000 0.448 627 R N -0.495 119.955 120.500 -0.084 0.000 2.120 627 R HA -0.054 4.300 4.340 0.023 0.000 0.234 627 R C 0.580 176.849 176.300 -0.052 0.000 1.123 627 R CA 1.571 57.621 56.100 -0.082 0.000 0.975 627 R CB -0.572 29.632 30.300 -0.160 0.000 0.866 627 R HN 0.363 nan 8.270 nan 0.000 0.446 628 N N 0.963 119.629 118.700 -0.057 0.000 2.322 628 N HA 0.107 4.861 4.740 0.023 0.000 0.216 628 N C -1.044 174.498 175.510 0.053 0.000 1.144 628 N CA 0.187 53.248 53.050 0.018 0.000 0.830 628 N CB 1.154 39.676 38.487 0.058 0.000 1.034 628 N HN 0.005 nan 8.380 nan 0.000 0.484 629 V N 1.729 121.655 119.914 0.021 0.000 2.531 629 V HA 0.416 4.550 4.120 0.023 0.000 0.301 629 V C -0.030 176.057 176.094 -0.012 0.000 1.034 629 V CA -0.693 61.619 62.300 0.019 0.000 0.865 629 V CB 2.399 34.231 31.823 0.015 0.000 0.995 629 V HN 0.002 nan 8.190 nan 0.000 0.424 630 L N 4.642 125.851 121.223 -0.023 0.000 2.352 630 L HA 0.734 5.088 4.340 0.023 0.000 0.269 630 L C -0.650 176.148 176.870 -0.120 0.000 1.034 630 L CA -0.946 53.857 54.840 -0.062 0.000 0.806 630 L CB 2.118 44.147 42.059 -0.050 0.000 1.244 630 L HN 0.322 nan 8.230 nan 0.000 0.447 631 V N 0.061 119.872 119.914 -0.172 0.000 2.487 631 V HA 0.350 4.484 4.120 0.023 0.000 0.298 631 V C 0.321 176.287 176.094 -0.214 0.000 1.028 631 V CA -0.668 61.479 62.300 -0.255 0.000 0.860 631 V CB 1.799 33.328 31.823 -0.489 0.000 0.991 631 V HN 0.922 nan 8.190 nan 0.000 0.427 632 T N 0.688 115.132 114.554 -0.183 0.000 2.788 632 T HA 0.234 4.598 4.350 0.023 0.000 0.280 632 T C 1.022 175.653 174.700 -0.115 0.000 0.984 632 T CA -0.060 61.945 62.100 -0.158 0.000 0.972 632 T CB 1.117 69.922 68.868 -0.105 0.000 1.039 632 T HN 0.620 nan 8.240 nan 0.000 0.530 633 E N 0.112 120.263 120.200 -0.082 0.000 2.267 633 E HA -0.122 4.242 4.350 0.023 0.000 0.197 633 E C 0.989 177.584 176.600 -0.009 0.000 0.998 633 E CA 1.472 57.856 56.400 -0.027 0.000 0.830 633 E CB -0.588 29.113 29.700 0.001 0.000 0.751 633 E HN 0.807 nan 8.360 nan 0.000 0.491 634 D N -0.205 120.181 120.400 -0.023 0.000 2.328 634 D HA 0.082 4.736 4.640 0.023 0.000 0.221 634 D C -0.229 176.059 176.300 -0.020 0.000 1.072 634 D CA 0.137 54.130 54.000 -0.012 0.000 0.850 634 D CB 0.204 40.995 40.800 -0.014 0.000 0.922 634 D HN 0.089 nan 8.370 nan 0.000 0.516 635 N N -0.144 118.526 118.700 -0.050 0.000 2.776 635 N HA -0.142 4.612 4.740 0.023 0.000 0.249 635 N C -0.933 174.502 175.510 -0.126 0.000 1.111 635 N CA 0.263 53.252 53.050 -0.103 0.000 0.711 635 N CB -1.394 37.092 38.487 -0.002 0.000 1.065 635 N HN 0.103 nan 8.380 nan 0.000 0.556 636 V N 1.534 121.382 119.914 -0.110 0.000 2.461 636 V HA 0.277 4.411 4.120 0.023 0.000 0.275 636 V C 1.004 177.026 176.094 -0.120 0.000 1.047 636 V CA -0.352 61.895 62.300 -0.089 0.000 0.955 636 V CB 1.388 33.172 31.823 -0.066 0.000 0.988 636 V HN 0.080 nan 8.190 nan 0.000 0.471 637 M N 5.375 124.915 119.600 -0.100 0.000 2.184 637 M HA 0.377 4.871 4.480 0.023 0.000 0.351 637 M C -0.171 176.093 176.300 -0.059 0.000 1.395 637 M CA 0.280 55.523 55.300 -0.095 0.000 1.117 637 M CB 0.016 32.579 32.600 -0.061 0.000 1.708 637 M HN 0.536 nan 8.290 nan 0.000 0.468 638 K N 4.038 124.409 120.400 -0.049 0.000 2.545 638 K HA 0.545 4.879 4.320 0.023 0.000 0.252 638 K C -0.804 175.814 176.600 0.031 0.000 0.948 638 K CA -0.541 55.739 56.287 -0.011 0.000 0.827 638 K CB 2.022 34.516 32.500 -0.009 0.000 1.128 638 K HN 0.584 nan 8.250 nan 0.000 0.429 639 I N 2.852 123.452 120.570 0.049 0.000 2.598 639 I HA 0.050 4.234 4.170 0.023 0.000 0.284 639 I C 0.396 176.684 176.117 0.285 0.000 1.140 639 I CA 0.255 61.632 61.300 0.129 0.000 1.420 639 I CB 0.851 38.901 38.000 0.083 0.000 1.387 639 I HN 0.625 nan 8.210 nan 0.000 0.553 640 A N 3.926 126.912 122.820 0.278 0.000 2.330 640 A HA 0.581 4.915 4.320 0.023 0.000 0.329 640 A C -0.025 177.684 177.584 0.209 0.000 1.135 640 A CA -0.495 51.681 52.037 0.233 0.000 0.817 640 A CB 0.723 19.784 19.000 0.101 0.000 1.269 640 A HN 0.805 nan 8.150 nan 0.000 0.469 641 D N -0.865 119.502 120.400 -0.055 0.000 2.800 641 D HA -0.222 4.432 4.640 0.023 0.000 0.232 641 D C 0.208 176.270 176.300 -0.396 0.000 1.137 641 D CA 1.840 55.715 54.000 -0.208 0.000 0.718 641 D CB -1.969 38.789 40.800 -0.069 0.000 1.084 641 D HN 0.649 nan 8.370 nan 0.000 0.432 642 F N -2.135 117.616 119.950 -0.332 0.000 2.335 642 F HA 0.290 4.813 4.527 -0.007 0.000 0.296 642 F C 2.111 177.743 175.800 -0.280 0.000 1.091 642 F CA 0.592 58.314 58.000 -0.464 0.000 1.399 642 F CB -0.353 38.543 39.000 -0.173 0.000 1.067 642 F HN 0.027 nan 8.300 nan 0.000 0.520 643 G N 1.363 109.856 108.800 -0.512 0.000 3.371 643 G HA2 0.243 4.217 3.960 0.023 0.000 0.248 643 G HA3 0.243 4.217 3.960 0.023 0.000 0.248 643 G C 0.049 174.794 174.900 -0.257 0.000 1.161 643 G CA -0.257 44.678 45.100 -0.276 0.000 0.796 643 G HN 0.182 nan 8.290 nan 0.000 0.539 644 L N 1.585 122.641 121.223 -0.278 0.000 2.529 644 L HA 0.427 4.782 4.340 0.023 0.000 0.287 644 L C 1.127 177.910 176.870 -0.145 0.000 1.241 644 L CA 0.090 54.808 54.840 -0.204 0.000 0.857 644 L CB 0.502 42.448 42.059 -0.188 0.000 1.113 644 L HN 0.216 nan 8.230 nan 0.000 0.504 648 I N 0.768 121.261 120.570 -0.128 0.000 2.614 648 I HA -0.023 4.161 4.170 0.023 0.000 0.258 648 I C 0.974 177.107 176.117 0.027 0.000 1.189 648 I CA 1.035 62.292 61.300 -0.072 0.000 1.462 648 I CB -0.186 37.746 38.000 -0.113 0.000 1.092 648 I HN 0.284 nan 8.210 nan 0.000 0.442 649 H N -0.826 118.208 119.070 -0.060 0.000 2.524 649 H HA 0.210 4.783 4.556 0.027 0.000 0.280 649 H C 0.206 175.320 175.328 -0.357 0.000 1.018 649 H CA 0.114 56.044 56.048 -0.197 0.000 1.165 649 H CB 0.141 29.751 29.762 -0.253 0.000 1.411 649 H HN 0.533 nan 8.280 nan 0.000 0.569 650 H N -0.543 118.577 119.070 0.083 0.000 3.007 650 H HA 0.230 4.799 4.556 0.022 0.000 0.251 650 H C -0.233 175.109 175.328 0.023 0.000 1.188 650 H CA -0.252 55.818 56.048 0.038 0.000 1.017 650 H CB 0.876 30.656 29.762 0.031 0.000 1.805 650 H HN 0.139 nan 8.280 nan 0.000 0.659 651 I N 1.347 121.981 120.570 0.107 0.000 2.474 651 I HA 0.012 4.196 4.170 0.023 0.000 0.287 651 I C 0.003 176.155 176.117 0.059 0.000 1.048 651 I CA -0.119 61.247 61.300 0.110 0.000 1.383 651 I CB 0.885 38.996 38.000 0.185 0.000 1.412 651 I HN 0.194 nan 8.210 nan 0.000 0.531 652 D N 4.972 125.455 120.400 0.137 0.000 2.313 652 D HA 0.139 4.793 4.640 0.023 0.000 0.239 652 D C 0.477 176.972 176.300 0.327 0.000 1.142 652 D CA -0.139 53.963 54.000 0.171 0.000 0.847 652 D CB 0.649 41.546 40.800 0.161 0.000 1.082 652 D HN 0.266 nan 8.370 nan 0.000 0.480 653 Y N 2.508 122.923 120.300 0.191 0.000 2.373 653 Y HA -0.067 4.496 4.550 0.022 0.000 0.293 653 Y C 0.836 176.698 175.900 -0.063 0.000 1.129 653 Y CA 0.683 58.832 58.100 0.082 0.000 1.226 653 Y CB -0.486 38.041 38.460 0.111 0.000 1.000 653 Y HN 0.590 nan 8.280 nan 0.000 0.549 654 Y N 0.498 120.934 120.300 0.226 0.000 2.547 654 Y HA 0.172 4.736 4.550 0.023 0.000 0.325 654 Y C 0.769 176.729 175.900 0.100 0.000 1.165 654 Y CA -0.285 57.891 58.100 0.126 0.000 1.300 654 Y CB -0.210 38.311 38.460 0.102 0.000 1.126 654 Y HN -0.183 nan 8.280 nan 0.000 0.513 655 K N 1.214 121.731 120.400 0.196 0.000 2.206 655 K HA 0.357 4.691 4.320 0.023 0.000 0.264 655 K C -0.436 176.229 176.600 0.108 0.000 0.967 655 K CA -0.598 55.776 56.287 0.145 0.000 0.844 655 K CB 0.922 33.505 32.500 0.138 0.000 1.099 655 K HN 0.033 nan 8.250 nan 0.000 0.441 656 K N 0.945 121.400 120.400 0.091 0.000 2.109 656 K HA 0.220 4.554 4.320 0.023 0.000 0.243 656 K C 0.233 176.871 176.600 0.064 0.000 1.006 656 K CA -0.689 55.646 56.287 0.080 0.000 0.917 656 K CB 1.158 33.703 32.500 0.075 0.000 1.081 656 K HN 0.754 nan 8.250 nan 0.000 0.468 660 G N 1.519 110.356 108.800 0.061 0.000 2.289 660 G HA2 -0.275 3.699 3.960 0.023 0.000 0.280 660 G HA3 -0.275 3.699 3.960 0.023 0.000 0.280 660 G C -0.380 174.577 174.900 0.093 0.000 1.089 660 G CA 0.453 45.595 45.100 0.070 0.000 0.939 660 G HN 0.363 nan 8.290 nan 0.000 0.499 661 R N -1.324 119.244 120.500 0.113 0.000 2.854 661 R HA 0.692 5.046 4.340 0.023 0.000 0.271 661 R C -0.083 176.326 176.300 0.182 0.000 0.994 661 R CA -1.072 55.135 56.100 0.179 0.000 0.945 661 R CB 1.473 31.944 30.300 0.285 0.000 1.194 661 R HN 0.153 nan 8.270 nan 0.000 0.476 662 L N 2.943 124.299 121.223 0.222 0.000 2.255 662 L HA 0.298 4.652 4.340 0.023 0.000 0.289 662 L C -1.765 175.316 176.870 0.350 0.000 1.046 662 L CA -1.814 53.130 54.840 0.173 0.000 0.816 662 L CB 1.585 43.659 42.059 0.026 0.000 1.197 662 L HN 0.310 nan 8.230 nan 0.000 0.427 663 P HA -0.166 nan 4.420 nan 0.000 0.219 663 P C 1.662 179.181 177.300 0.365 0.000 1.146 663 P CA 0.784 64.078 63.100 0.323 0.000 0.808 663 P CB 0.147 31.925 31.700 0.131 0.000 0.779 664 V N -1.980 118.011 119.914 0.128 0.000 2.688 664 V HA -0.214 3.920 4.120 0.023 0.000 0.256 664 V C 1.708 177.786 176.094 -0.028 0.000 1.084 664 V CA 1.533 63.789 62.300 -0.074 0.000 1.103 664 V CB -1.454 30.141 31.823 -0.380 0.000 0.688 664 V HN 0.131 nan 8.190 nan 0.000 0.480 665 K N -0.905 119.536 120.400 0.069 0.000 2.504 665 K HA -0.012 4.322 4.320 0.023 0.000 0.195 665 K C 1.603 178.070 176.600 -0.221 0.000 1.036 665 K CA 1.152 57.365 56.287 -0.122 0.000 0.984 665 K CB -0.110 32.219 32.500 -0.286 0.000 0.788 665 K HN 0.644 nan 8.250 nan 0.000 0.488 666 W N 0.445 121.796 121.300 0.084 0.000 3.103 666 W HA 0.243 4.918 4.660 0.024 0.000 0.325 666 W C 0.247 176.901 176.519 0.226 0.000 1.170 666 W CA -0.367 57.087 57.345 0.183 0.000 1.712 666 W CB 0.277 29.831 29.460 0.156 0.000 1.068 666 W HN -0.016 nan 8.180 nan 0.000 0.592 667 M N 0.803 120.530 119.600 0.211 0.000 2.211 667 M HA 0.335 4.829 4.480 0.023 0.000 0.356 667 M C 0.632 176.634 176.300 -0.496 0.000 1.216 667 M CA -0.120 55.157 55.300 -0.039 0.000 1.134 667 M CB 1.044 33.569 32.600 -0.124 0.000 1.564 667 M HN -0.271 nan 8.290 nan 0.000 0.463 668 A N 4.550 126.937 122.820 -0.721 0.000 2.386 668 A HA 0.313 4.647 4.320 0.023 0.000 0.248 668 A C -1.852 175.085 177.584 -1.079 0.000 1.082 668 A CA -1.285 49.882 52.037 -1.450 0.000 0.789 668 A CB -0.305 18.290 19.000 -0.676 0.000 1.025 668 A HN 0.617 nan 8.150 nan 0.000 0.490 669 P HA -0.214 nan 4.420 nan 0.000 0.216 669 P C 1.349 178.336 177.300 -0.521 0.000 1.153 669 P CA 1.713 64.357 63.100 -0.761 0.000 0.858 669 P CB 0.124 31.608 31.700 -0.359 0.000 0.789 670 E N -0.028 119.965 120.200 -0.345 0.000 2.208 670 E HA -0.107 4.257 4.350 0.023 0.000 0.193 670 E C 1.756 178.177 176.600 -0.299 0.000 0.988 670 E CA 1.516 57.795 56.400 -0.201 0.000 0.828 670 E CB -1.020 28.605 29.700 -0.125 0.000 0.763 670 E HN 0.159 nan 8.360 nan 0.000 0.478 671 A N 1.048 123.584 122.820 -0.473 0.000 2.016 671 A HA 0.063 4.397 4.320 0.023 0.000 0.217 671 A C 2.134 179.407 177.584 -0.519 0.000 1.162 671 A CA 0.778 52.391 52.037 -0.707 0.000 0.662 671 A CB -0.328 18.126 19.000 -0.909 0.000 0.812 671 A HN 0.259 nan 8.150 nan 0.000 0.450 672 L N -1.954 118.962 121.223 -0.513 0.000 2.127 672 L HA 0.180 4.534 4.340 0.023 0.000 0.203 672 L C 1.833 178.522 176.870 -0.303 0.000 1.080 672 L CA 1.824 56.383 54.840 -0.468 0.000 0.768 672 L CB -0.464 41.109 42.059 -0.809 0.000 0.924 672 L HN 0.315 nan 8.230 nan 0.000 0.444 673 F N -0.599 119.278 119.950 -0.123 0.000 2.274 673 F HA 0.122 4.664 4.527 0.025 0.000 0.288 673 F C 1.849 177.600 175.800 -0.082 0.000 1.069 673 F CA 0.373 58.298 58.000 -0.125 0.000 1.343 673 F CB -0.770 38.132 39.000 -0.163 0.000 1.089 673 F HN 0.055 nan 8.300 nan 0.000 0.517 674 D N -0.001 120.446 120.400 0.078 0.000 2.349 674 D HA 0.086 4.740 4.640 0.023 0.000 0.214 674 D C 0.523 176.833 176.300 0.017 0.000 1.063 674 D CA 0.083 54.105 54.000 0.036 0.000 0.847 674 D CB -0.077 40.732 40.800 0.014 0.000 0.933 674 D HN 0.120 nan 8.370 nan 0.000 0.513 675 R N 0.035 120.527 120.500 -0.014 0.000 3.627 675 R HA -0.181 4.173 4.340 0.023 0.000 0.281 675 R C -0.413 175.880 176.300 -0.012 0.000 1.140 675 R CA 0.401 56.519 56.100 0.031 0.000 0.761 675 R CB -2.132 28.302 30.300 0.224 0.000 1.181 675 R HN 0.288 nan 8.270 nan 0.000 0.472 676 I N 1.040 121.515 120.570 -0.157 0.000 2.307 676 I HA 0.211 4.395 4.170 0.023 0.000 0.289 676 I C -0.040 175.957 176.117 -0.200 0.000 1.021 676 I CA -0.585 60.663 61.300 -0.088 0.000 1.224 676 I CB 0.561 38.529 38.000 -0.054 0.000 1.376 676 I HN -0.075 nan 8.210 nan 0.000 0.470 677 Y N 4.818 125.114 120.300 -0.006 0.000 2.328 677 Y HA 0.536 5.102 4.550 0.027 0.000 0.337 677 Y C 0.792 176.679 175.900 -0.021 0.000 1.008 677 Y CA -0.454 57.647 58.100 0.001 0.000 1.129 677 Y CB 1.774 40.239 38.460 0.007 0.000 1.185 677 Y HN 0.584 nan 8.280 nan 0.000 0.476 678 T N -2.613 112.013 114.554 0.120 0.000 2.778 678 T HA 0.255 4.619 4.350 0.023 0.000 0.293 678 T C 0.504 175.258 174.700 0.089 0.000 1.144 678 T CA -0.786 61.323 62.100 0.015 0.000 1.010 678 T CB 1.117 69.995 68.868 0.016 0.000 1.325 678 T HN 0.601 nan 8.240 nan 0.000 0.515 679 H N 0.141 119.308 119.070 0.163 0.000 2.421 679 H HA -0.037 4.526 4.556 0.012 0.000 0.298 679 H C 2.150 177.595 175.328 0.195 0.000 1.087 679 H CA 2.043 58.221 56.048 0.216 0.000 1.330 679 H CB -0.126 29.744 29.762 0.180 0.000 1.388 679 H HN 0.653 nan 8.280 nan 0.000 0.526 680 Q N 0.318 120.259 119.800 0.236 0.000 2.084 680 Q HA -0.108 4.246 4.340 0.023 0.000 0.202 680 Q C 2.509 178.627 176.000 0.197 0.000 0.978 680 Q CA 1.930 57.828 55.803 0.157 0.000 0.844 680 Q CB 0.011 28.815 28.738 0.111 0.000 0.898 680 Q HN 0.472 nan 8.270 nan 0.000 0.426 681 S N 0.290 116.102 115.700 0.187 0.000 2.453 681 S HA -0.110 4.374 4.470 0.023 0.000 0.231 681 S C 1.175 175.972 174.600 0.328 0.000 1.005 681 S CA 1.026 59.343 58.200 0.194 0.000 0.949 681 S CB 0.021 63.245 63.200 0.040 0.000 0.774 681 S HN 0.188 nan 8.310 nan 0.000 0.510 682 D N 1.324 121.943 120.400 0.364 0.000 2.234 682 D HA 0.081 4.735 4.640 0.023 0.000 0.205 682 D C 1.883 178.473 176.300 0.484 0.000 0.962 682 D CA 0.406 54.688 54.000 0.470 0.000 0.855 682 D CB -0.104 41.038 40.800 0.569 0.000 0.951 682 D HN 0.313 nan 8.370 nan 0.000 0.500 683 V N 0.625 120.696 119.914 0.261 0.000 2.453 683 V HA -0.148 3.986 4.120 0.023 0.000 0.247 683 V C 2.122 178.384 176.094 0.279 0.000 1.048 683 V CA 0.916 63.231 62.300 0.025 0.000 1.049 683 V CB -0.341 31.364 31.823 -0.197 0.000 0.672 683 V HN 0.403 nan 8.190 nan 0.000 0.457 684 W N 1.320 122.744 121.300 0.206 0.000 2.335 684 W HA -0.207 4.465 4.660 0.021 0.000 0.311 684 W C 2.445 179.208 176.519 0.408 0.000 1.213 684 W CA 2.133 59.675 57.345 0.329 0.000 1.274 684 W CB -0.593 29.019 29.460 0.254 0.000 1.148 684 W HN 0.334 nan 8.180 nan 0.000 0.498 685 S N 0.758 116.883 115.700 0.708 0.000 2.383 685 S HA -0.241 4.243 4.470 0.023 0.000 0.229 685 S C 1.545 176.465 174.600 0.533 0.000 1.030 685 S CA 1.604 60.181 58.200 0.629 0.000 1.002 685 S CB -1.065 62.462 63.200 0.545 0.000 0.829 685 S HN 0.325 nan 8.310 nan 0.000 0.467 686 F N 2.642 122.799 119.950 0.345 0.000 2.293 686 F HA 0.068 4.611 4.527 0.026 0.000 0.300 686 F C 2.142 178.050 175.800 0.180 0.000 1.086 686 F CA 0.875 59.045 58.000 0.283 0.000 1.375 686 F CB -0.838 38.357 39.000 0.324 0.000 1.045 686 F HN 0.197 nan 8.300 nan 0.000 0.516 687 G N -0.191 108.625 108.800 0.026 0.000 2.408 687 G HA2 -0.169 3.805 3.960 0.023 0.000 0.217 687 G HA3 -0.169 3.805 3.960 0.023 0.000 0.217 687 G C 1.721 176.625 174.900 0.007 0.000 1.150 687 G CA 1.057 45.957 45.100 -0.333 0.000 0.776 687 G HN 0.312 nan 8.290 nan 0.000 0.542 688 V N 0.788 120.941 119.914 0.398 0.000 2.358 688 V HA -0.084 4.050 4.120 0.023 0.000 0.246 688 V C 2.655 178.958 176.094 0.347 0.000 1.047 688 V CA 1.485 64.007 62.300 0.371 0.000 1.035 688 V CB -0.400 31.451 31.823 0.045 0.000 0.658 688 V HN 0.382 nan 8.190 nan 0.000 0.452 689 L N -0.798 120.604 121.223 0.299 0.000 2.083 689 L HA -0.158 4.196 4.340 0.023 0.000 0.209 689 L C 2.345 179.232 176.870 0.028 0.000 1.083 689 L CA 1.513 56.486 54.840 0.222 0.000 0.752 689 L CB -0.160 41.995 42.059 0.161 0.000 0.899 689 L HN 0.248 nan 8.230 nan 0.000 0.433 690 L N -1.439 119.679 121.223 -0.175 0.000 2.012 690 L HA -0.287 4.067 4.340 0.023 0.000 0.210 690 L C 2.333 179.310 176.870 0.178 0.000 1.073 690 L CA 1.940 56.704 54.840 -0.127 0.000 0.748 690 L CB -0.584 41.340 42.059 -0.226 0.000 0.891 690 L HN 0.515 nan 8.230 nan 0.000 0.431 691 W N 1.202 122.541 121.300 0.065 0.000 2.350 691 W HA -0.219 4.454 4.660 0.022 0.000 0.289 691 W C 2.315 178.896 176.519 0.104 0.000 1.215 691 W CA 1.691 59.125 57.345 0.149 0.000 1.236 691 W CB 0.070 29.654 29.460 0.206 0.000 1.130 691 W HN 0.149 nan 8.180 nan 0.000 0.541 692 E N -0.273 120.107 120.200 0.300 0.000 2.216 692 E HA -0.156 4.208 4.350 0.023 0.000 0.192 692 E C 2.059 178.620 176.600 -0.065 0.000 0.988 692 E CA 1.235 57.727 56.400 0.154 0.000 0.834 692 E CB -0.290 29.587 29.700 0.294 0.000 0.772 692 E HN 0.364 nan 8.360 nan 0.000 0.479 693 I N 0.216 120.685 120.570 -0.167 0.000 2.233 693 I HA -0.212 3.972 4.170 0.023 0.000 0.243 693 I C 1.508 177.292 176.117 -0.555 0.000 1.093 693 I CA 1.060 62.119 61.300 -0.401 0.000 1.380 693 I CB -0.054 37.560 38.000 -0.643 0.000 1.067 693 I HN 0.042 nan 8.210 nan 0.000 0.413 694 F N 0.324 120.189 119.950 -0.143 0.000 2.748 694 F HA -0.056 4.485 4.527 0.023 0.000 0.299 694 F C 2.231 177.858 175.800 -0.289 0.000 1.154 694 F CA 0.891 58.777 58.000 -0.190 0.000 1.446 694 F CB -0.730 38.166 39.000 -0.173 0.000 1.112 694 F HN 0.111 nan 8.300 nan 0.000 0.584 695 T N -3.200 111.170 114.554 -0.307 0.000 3.129 695 T HA 0.264 4.628 4.350 0.023 0.000 0.267 695 T C 0.637 175.204 174.700 -0.222 0.000 1.018 695 T CA -0.188 61.684 62.100 -0.381 0.000 0.903 695 T CB -0.621 67.779 68.868 -0.780 0.000 1.067 695 T HN 0.152 nan 8.240 nan 0.000 0.549 696 L N 1.059 122.180 121.223 -0.169 0.000 3.677 696 L HA -0.195 4.159 4.340 0.023 0.000 0.464 696 L C 1.176 178.006 176.870 -0.065 0.000 1.278 696 L CA 0.583 55.356 54.840 -0.111 0.000 0.806 696 L CB -2.074 39.927 42.059 -0.097 0.000 1.610 696 L HN 0.776 nan 8.230 nan 0.000 0.867 697 G N -1.061 107.717 108.800 -0.038 0.000 2.142 697 G HA2 -0.107 3.867 3.960 0.023 0.000 0.225 697 G HA3 -0.107 3.867 3.960 0.023 0.000 0.225 697 G C 0.538 175.479 174.900 0.068 0.000 1.015 697 G CA 0.026 45.148 45.100 0.038 0.000 0.716 697 G HN 1.092 nan 8.290 nan 0.000 0.508 698 G N -0.186 108.621 108.800 0.011 0.000 2.491 698 G HA2 0.495 4.469 3.960 0.023 0.000 0.242 698 G HA3 0.495 4.469 3.960 0.023 0.000 0.242 698 G C 0.456 175.557 174.900 0.335 0.000 1.266 698 G CA 0.881 46.020 45.100 0.065 0.000 0.844 698 G HN 1.244 nan 8.290 nan 0.000 0.571 699 S N 2.088 117.979 115.700 0.318 0.000 2.465 699 S HA 0.477 4.961 4.470 0.023 0.000 0.279 699 S C -2.222 172.512 174.600 0.224 0.000 1.201 699 S CA -1.350 57.025 58.200 0.291 0.000 1.053 699 S CB 0.871 64.188 63.200 0.194 0.000 0.953 699 S HN 0.326 nan 8.310 nan 0.000 0.488 700 P HA 0.224 nan 4.420 nan 0.000 0.276 700 P C -1.052 176.009 177.300 -0.398 0.000 1.235 700 P CA 0.079 62.799 63.100 -0.633 0.000 0.772 700 P CB -0.106 31.014 31.700 -0.967 0.000 0.871 701 Y N 0.937 121.032 120.300 -0.342 0.000 3.001 701 Y HA -0.160 4.404 4.550 0.023 0.000 0.187 701 Y C -1.917 173.907 175.900 -0.128 0.000 1.462 701 Y CA -0.487 57.470 58.100 -0.238 0.000 0.936 701 Y CB -2.760 35.522 38.460 -0.297 0.000 1.337 701 Y HN 0.435 nan 8.280 nan 0.000 0.428 702 P HA 0.285 nan 4.420 nan 0.000 0.268 702 P C 1.091 178.415 177.300 0.040 0.000 1.204 702 P CA 1.778 64.914 63.100 0.061 0.000 0.768 702 P CB 0.910 32.653 31.700 0.072 0.000 0.842 703 G N 1.552 110.369 108.800 0.027 0.000 2.196 703 G HA2 -0.237 3.737 3.960 0.023 0.000 0.268 703 G HA3 -0.237 3.737 3.960 0.023 0.000 0.268 703 G C 0.087 174.973 174.900 -0.024 0.000 0.975 703 G CA 0.008 45.112 45.100 0.007 0.000 0.648 703 G HN 0.513 nan 8.290 nan 0.000 0.538 704 V N 3.391 123.279 119.914 -0.042 0.000 2.368 704 V HA 0.421 4.555 4.120 0.023 0.000 0.266 704 V C -0.866 175.140 176.094 -0.147 0.000 1.045 704 V CA -1.191 61.037 62.300 -0.120 0.000 0.899 704 V CB 1.240 32.941 31.823 -0.203 0.000 1.006 704 V HN 0.280 nan 8.190 nan 0.000 0.470 705 P HA 0.246 nan 4.420 nan 0.000 0.276 705 P C 1.143 178.260 177.300 -0.306 0.000 1.261 705 P CA -0.280 62.725 63.100 -0.158 0.000 0.800 705 P CB 1.547 33.206 31.700 -0.068 0.000 1.066 706 V N 0.723 120.375 119.914 -0.436 0.000 2.250 706 V HA -0.326 3.808 4.120 0.023 0.000 0.250 706 V C 3.113 178.704 176.094 -0.837 0.000 1.060 706 V CA 3.237 65.066 62.300 -0.786 0.000 1.030 706 V CB -2.260 28.883 31.823 -1.133 0.000 0.643 706 V HN 0.728 nan 8.190 nan 0.000 0.445 707 E N -0.033 119.948 120.200 -0.365 0.000 2.130 707 E HA -0.314 4.050 4.350 0.023 0.000 0.196 707 E C 1.980 178.519 176.600 -0.102 0.000 0.998 707 E CA 1.682 58.041 56.400 -0.068 0.000 0.806 707 E CB -0.549 29.219 29.700 0.114 0.000 0.738 707 E HN 0.753 nan 8.360 nan 0.000 0.459 708 E N -0.546 119.547 120.200 -0.179 0.000 2.216 708 E HA -0.021 4.343 4.350 0.023 0.000 0.192 708 E C 2.200 178.634 176.600 -0.276 0.000 0.988 708 E CA 0.869 57.163 56.400 -0.178 0.000 0.834 708 E CB -0.187 29.408 29.700 -0.176 0.000 0.772 708 E HN 0.481 nan 8.360 nan 0.000 0.479 709 L N 0.360 121.333 121.223 -0.416 0.000 2.093 709 L HA -0.089 4.265 4.340 0.023 0.000 0.208 709 L C 1.969 178.688 176.870 -0.252 0.000 1.085 709 L CA 1.397 55.939 54.840 -0.497 0.000 0.755 709 L CB -0.546 41.161 42.059 -0.588 0.000 0.904 709 L HN -0.120 nan 8.230 nan 0.000 0.435 710 F N 0.494 120.396 119.950 -0.080 0.000 2.126 710 F HA -0.190 4.350 4.527 0.022 0.000 0.299 710 F C 2.606 178.430 175.800 0.040 0.000 1.096 710 F CA 1.562 59.625 58.000 0.105 0.000 1.255 710 F CB -1.110 37.976 39.000 0.143 0.000 0.997 710 F HN 0.144 nan 8.300 nan 0.000 0.479 711 K N 0.491 120.976 120.400 0.140 0.000 2.057 711 K HA -0.164 4.170 4.320 0.023 0.000 0.207 711 K C 2.129 178.725 176.600 -0.006 0.000 1.049 711 K CA 1.195 57.503 56.287 0.035 0.000 0.931 711 K CB -0.338 32.156 32.500 -0.010 0.000 0.714 711 K HN 0.245 nan 8.250 nan 0.000 0.440 712 L N 0.824 121.992 121.223 -0.092 0.000 2.017 712 L HA -0.207 4.147 4.340 0.023 0.000 0.208 712 L C 2.417 179.306 176.870 0.032 0.000 1.073 712 L CA 1.059 55.828 54.840 -0.119 0.000 0.745 712 L CB -0.412 41.396 42.059 -0.419 0.000 0.894 712 L HN 0.238 nan 8.230 nan 0.000 0.432 713 L N -0.492 120.766 121.223 0.059 0.000 2.083 713 L HA -0.202 4.152 4.340 0.023 0.000 0.209 713 L C 2.713 179.699 176.870 0.195 0.000 1.083 713 L CA 1.052 55.999 54.840 0.178 0.000 0.752 713 L CB -0.501 41.714 42.059 0.259 0.000 0.899 713 L HN 0.228 nan 8.230 nan 0.000 0.433 714 K N 0.329 120.808 120.400 0.131 0.000 2.155 714 K HA -0.119 4.215 4.320 0.023 0.000 0.203 714 K C 1.785 178.404 176.600 0.031 0.000 1.052 714 K CA 1.114 57.411 56.287 0.016 0.000 0.948 714 K CB -0.141 32.306 32.500 -0.089 0.000 0.728 714 K HN 0.422 nan 8.250 nan 0.000 0.448 715 E N -0.455 119.775 120.200 0.051 0.000 2.481 715 E HA 0.024 4.388 4.350 0.023 0.000 0.195 715 E C 0.438 177.086 176.600 0.080 0.000 1.047 715 E CA 0.352 56.784 56.400 0.054 0.000 0.867 715 E CB 0.156 29.888 29.700 0.054 0.000 0.858 715 E HN 0.420 nan 8.360 nan 0.000 0.513 716 G N 2.072 110.938 108.800 0.111 0.000 2.171 716 G HA2 -0.272 3.702 3.960 0.023 0.000 0.238 716 G HA3 -0.272 3.702 3.960 0.023 0.000 0.238 716 G C -0.137 174.833 174.900 0.117 0.000 1.039 716 G CA 0.016 45.188 45.100 0.120 0.000 0.759 716 G HN 0.429 nan 8.290 nan 0.000 0.501 717 H N 0.717 119.816 119.070 0.048 0.000 2.732 717 H HA 0.570 5.140 4.556 0.023 0.000 0.351 717 H C 0.075 175.415 175.328 0.021 0.000 1.090 717 H CA 0.187 56.254 56.048 0.032 0.000 1.431 717 H CB 0.634 30.396 29.762 0.000 0.000 1.447 717 H HN 0.197 nan 8.280 nan 0.000 0.582 718 R N 4.608 124.876 120.500 -0.386 0.000 2.574 718 R HA 0.221 4.575 4.340 0.023 0.000 0.288 718 R C 0.048 176.203 176.300 -0.241 0.000 1.004 718 R CA -0.860 55.105 56.100 -0.225 0.000 0.895 718 R CB 1.655 31.927 30.300 -0.046 0.000 1.191 718 R HN 0.698 nan 8.270 nan 0.000 0.444 719 M N 1.505 120.964 119.600 -0.235 0.000 2.245 719 M HA 0.015 4.509 4.480 0.023 0.000 0.312 719 M C 0.196 176.597 176.300 0.170 0.000 1.070 719 M CA 0.644 55.861 55.300 -0.138 0.000 1.162 719 M CB 0.240 32.442 32.600 -0.662 0.000 1.448 719 M HN 0.280 nan 8.290 nan 0.000 0.446 720 D N 1.285 121.793 120.400 0.180 0.000 2.358 720 D HA 0.147 4.801 4.640 0.023 0.000 0.244 720 D C -0.236 176.096 176.300 0.054 0.000 1.163 720 D CA -0.237 53.831 54.000 0.114 0.000 0.945 720 D CB 0.554 41.388 40.800 0.057 0.000 1.152 720 D HN 0.349 nan 8.370 nan 0.000 0.451 721 K N 1.094 121.173 120.400 -0.536 0.000 2.416 721 K HA 0.163 4.497 4.320 0.023 0.000 0.283 721 K C -2.329 174.117 176.600 -0.258 0.000 1.037 721 K CA -1.054 54.746 56.287 -0.812 0.000 0.995 721 K CB 0.230 32.015 32.500 -1.191 0.000 0.938 721 K HN 0.062 nan 8.250 nan 0.000 0.475 722 P HA -0.042 nan 4.420 nan 0.000 0.269 722 P C -0.927 176.278 177.300 -0.158 0.000 1.215 722 P CA -0.278 62.709 63.100 -0.188 0.000 0.780 722 P CB 0.841 32.376 31.700 -0.275 0.000 0.898 723 S N 1.808 117.432 115.700 -0.126 0.000 2.585 723 S HA 0.146 4.630 4.470 0.023 0.000 0.273 723 S C 0.090 174.639 174.600 -0.085 0.000 1.339 723 S CA -0.653 57.489 58.200 -0.097 0.000 1.028 723 S CB -0.237 62.919 63.200 -0.073 0.000 0.906 723 S HN 0.554 nan 8.310 nan 0.000 0.528 724 N N -0.522 118.135 118.700 -0.071 0.000 2.568 724 N HA -0.170 4.584 4.740 0.023 0.000 0.277 724 N C -0.644 174.835 175.510 -0.052 0.000 1.200 724 N CA 0.985 54.006 53.050 -0.048 0.000 0.702 724 N CB -1.875 36.596 38.487 -0.027 0.000 0.889 724 N HN 0.990 nan 8.380 nan 0.000 0.546 725 C N 0.661 119.894 119.300 -0.112 0.000 3.259 725 C HA 0.366 4.840 4.460 0.023 0.000 0.431 725 C C 0.561 175.431 174.990 -0.201 0.000 0.967 725 C CA 0.069 58.950 59.018 -0.229 0.000 1.175 725 C CB 0.873 28.456 27.740 -0.262 0.000 1.566 725 C HN 0.707 nan 8.230 nan 0.000 0.615 726 T N 2.664 117.083 114.554 -0.224 0.000 2.748 726 T HA 0.227 4.591 4.350 0.023 0.000 0.304 726 T C 1.105 175.750 174.700 -0.091 0.000 1.041 726 T CA 0.045 62.062 62.100 -0.139 0.000 1.033 726 T CB 0.557 69.349 68.868 -0.127 0.000 0.995 726 T HN 0.762 nan 8.240 nan 0.000 0.536 727 N N 0.040 118.714 118.700 -0.043 0.000 2.354 727 N HA -0.078 4.676 4.740 0.023 0.000 0.179 727 N C 1.774 177.284 175.510 0.000 0.000 1.021 727 N CA 0.794 53.856 53.050 0.020 0.000 0.887 727 N CB -0.154 38.342 38.487 0.015 0.000 0.974 727 N HN 0.835 nan 8.380 nan 0.000 0.437 728 E N 0.980 121.151 120.200 -0.048 0.000 2.072 728 E HA -0.057 4.308 4.350 0.023 0.000 0.191 728 E C 1.871 178.411 176.600 -0.099 0.000 0.985 728 E CA 0.606 56.967 56.400 -0.065 0.000 0.801 728 E CB 0.102 29.767 29.700 -0.060 0.000 0.750 728 E HN 0.255 nan 8.360 nan 0.000 0.452 729 L N -0.012 121.121 121.223 -0.150 0.000 2.240 729 L HA -0.100 4.254 4.340 0.023 0.000 0.211 729 L C 2.342 179.100 176.870 -0.186 0.000 1.106 729 L CA 0.449 55.155 54.840 -0.223 0.000 0.793 729 L CB -0.283 41.489 42.059 -0.478 0.000 0.927 729 L HN 0.270 nan 8.230 nan 0.000 0.446 730 Y N 0.683 120.838 120.300 -0.242 0.000 2.263 730 Y HA -0.261 4.303 4.550 0.024 0.000 0.292 730 Y C 2.525 178.308 175.900 -0.196 0.000 1.130 730 Y CA 1.544 59.527 58.100 -0.195 0.000 1.179 730 Y CB -0.167 38.217 38.460 -0.127 0.000 0.998 730 Y HN 0.118 nan 8.280 nan 0.000 0.532 731 M N -0.419 119.028 119.600 -0.255 0.000 2.117 731 M HA -0.234 4.260 4.480 0.023 0.000 0.262 731 M C 2.390 178.506 176.300 -0.307 0.000 1.065 731 M CA 2.326 57.451 55.300 -0.291 0.000 1.114 731 M CB -0.307 32.207 32.600 -0.143 0.000 1.361 731 M HN 0.427 nan 8.290 nan 0.000 0.408 732 M N -0.028 119.425 119.600 -0.245 0.000 2.117 732 M HA -0.230 4.264 4.480 0.023 0.000 0.262 732 M C 2.104 178.181 176.300 -0.372 0.000 1.065 732 M CA 1.877 57.047 55.300 -0.217 0.000 1.114 732 M CB -0.118 32.409 32.600 -0.122 0.000 1.361 732 M HN 0.430 nan 8.290 nan 0.000 0.408 733 M N -0.287 119.004 119.600 -0.515 0.000 2.080 733 M HA -0.229 4.265 4.480 0.023 0.000 0.260 733 M C 2.089 177.652 176.300 -1.229 0.000 1.068 733 M CA 1.597 56.342 55.300 -0.925 0.000 1.109 733 M CB -0.386 31.708 32.600 -0.842 0.000 1.342 733 M HN 0.190 nan 8.290 nan 0.000 0.405 734 R N 0.493 120.472 120.500 -0.869 0.000 2.096 734 R HA -0.115 4.239 4.340 0.023 0.000 0.235 734 R C 1.524 177.607 176.300 -0.362 0.000 1.127 734 R CA 1.296 57.050 56.100 -0.577 0.000 0.968 734 R CB -1.258 28.710 30.300 -0.554 0.000 0.861 734 R HN 0.454 nan 8.270 nan 0.000 0.440 735 D N -0.174 120.040 120.400 -0.311 0.000 2.183 735 D HA -0.080 4.574 4.640 0.023 0.000 0.203 735 D C 1.824 178.064 176.300 -0.100 0.000 0.969 735 D CA 0.731 54.658 54.000 -0.120 0.000 0.842 735 D CB -0.254 40.492 40.800 -0.091 0.000 0.957 735 D HN 0.151 nan 8.370 nan 0.000 0.484 736 C N 0.218 119.342 119.300 -0.294 0.000 2.450 736 C HA -0.087 4.387 4.460 0.023 0.000 0.279 736 C C 1.535 176.441 174.990 -0.140 0.000 1.335 736 C CA -0.149 58.722 59.018 -0.245 0.000 1.749 736 C CB -0.811 26.687 27.740 -0.404 0.000 1.963 736 C HN 0.432 nan 8.230 nan 0.000 0.501 737 W N 0.461 121.533 121.300 -0.380 0.000 3.269 737 W HA 0.301 4.974 4.660 0.021 0.000 0.413 737 W C 0.704 177.140 176.519 -0.138 0.000 1.057 737 W CA -1.016 55.883 57.345 -0.745 0.000 1.953 737 W CB -1.870 26.963 29.460 -1.044 0.000 1.053 737 W HN 0.515 nan 8.180 nan 0.000 0.753 738 H N 0.227 119.395 119.070 0.163 0.000 2.964 738 H HA 0.253 4.824 4.556 0.024 0.000 0.328 738 H C 1.601 177.113 175.328 0.306 0.000 1.030 738 H CA 0.607 56.760 56.048 0.173 0.000 1.445 738 H CB 1.443 31.262 29.762 0.094 0.000 1.449 738 H HN 0.107 nan 8.280 nan 0.000 0.581 739 A N 4.533 127.618 122.820 0.441 0.000 1.917 739 A HA -0.123 4.211 4.320 0.023 0.000 0.219 739 A C 0.747 178.526 177.584 0.324 0.000 1.182 739 A CA 1.380 53.641 52.037 0.373 0.000 0.633 739 A CB -0.286 18.859 19.000 0.241 0.000 0.819 739 A HN 0.427 nan 8.150 nan 0.000 0.448 740 V N 0.818 120.954 119.914 0.371 0.000 2.408 740 V HA 0.141 4.275 4.120 0.023 0.000 0.267 740 V C -1.513 174.626 176.094 0.075 0.000 1.047 740 V CA -0.923 61.466 62.300 0.148 0.000 0.937 740 V CB 1.009 32.862 31.823 0.051 0.000 0.999 740 V HN 0.216 nan 8.190 nan 0.000 0.472 741 P HA -0.185 nan 4.420 nan 0.000 0.215 741 P C 1.874 179.185 177.300 0.019 0.000 1.157 741 P CA 1.841 64.983 63.100 0.070 0.000 0.874 741 P CB 0.104 31.834 31.700 0.050 0.000 0.790 742 S N -1.565 114.128 115.700 -0.012 0.000 2.500 742 S HA -0.150 4.334 4.470 0.023 0.000 0.239 742 S C 1.739 176.286 174.600 -0.089 0.000 0.989 742 S CA 0.871 59.051 58.200 -0.033 0.000 0.951 742 S CB -0.864 62.320 63.200 -0.026 0.000 0.759 742 S HN 0.109 nan 8.310 nan 0.000 0.523 743 Q N 0.665 120.356 119.800 -0.183 0.000 2.396 743 Q HA 0.256 4.610 4.340 0.023 0.000 0.209 743 Q C 0.435 176.286 176.000 -0.247 0.000 0.906 743 Q CA 0.199 55.796 55.803 -0.343 0.000 0.927 743 Q CB 0.089 28.336 28.738 -0.818 0.000 1.069 743 Q HN 0.653 nan 8.270 nan 0.000 0.523 744 R N 2.107 122.543 120.500 -0.106 0.000 2.694 744 R HA 0.137 4.492 4.340 0.023 0.000 0.268 744 R C -2.007 174.265 176.300 -0.047 0.000 1.061 744 R CA -1.087 55.008 56.100 -0.009 0.000 1.133 744 R CB -0.370 29.968 30.300 0.063 0.000 1.020 744 R HN 0.029 nan 8.270 nan 0.000 0.475 745 P HA 0.019 nan 4.420 nan 0.000 0.274 745 P C -0.421 176.802 177.300 -0.128 0.000 1.256 745 P CA -0.342 62.713 63.100 -0.075 0.000 0.795 745 P CB 0.631 32.291 31.700 -0.066 0.000 1.038 746 T N -2.742 111.744 114.554 -0.112 0.000 2.881 746 T HA 0.306 4.670 4.350 0.023 0.000 0.278 746 T C 1.040 175.622 174.700 -0.196 0.000 0.982 746 T CA -0.320 61.698 62.100 -0.136 0.000 0.989 746 T CB 0.066 68.906 68.868 -0.048 0.000 1.058 746 T HN 0.094 nan 8.240 nan 0.000 0.529 747 F N 0.259 120.148 119.950 -0.101 0.000 2.234 747 F HA 0.152 4.696 4.527 0.027 0.000 0.299 747 F C 2.605 178.321 175.800 -0.139 0.000 1.087 747 F CA 1.029 58.924 58.000 -0.175 0.000 1.340 747 F CB -0.328 38.533 39.000 -0.232 0.000 1.031 747 F HN 0.630 nan 8.300 nan 0.000 0.500 748 K N 0.407 120.845 120.400 0.063 0.000 2.097 748 K HA -0.228 4.106 4.320 0.023 0.000 0.206 748 K C 1.912 178.526 176.600 0.023 0.000 1.049 748 K CA 1.648 57.950 56.287 0.026 0.000 0.933 748 K CB -0.139 32.364 32.500 0.006 0.000 0.717 748 K HN 0.331 nan 8.250 nan 0.000 0.442 749 Q N 0.444 120.246 119.800 0.004 0.000 2.083 749 Q HA -0.076 4.278 4.340 0.023 0.000 0.198 749 Q C 2.271 178.284 176.000 0.021 0.000 0.969 749 Q CA 1.315 57.120 55.803 0.005 0.000 0.838 749 Q CB -0.036 28.692 28.738 -0.017 0.000 0.900 749 Q HN 0.303 nan 8.270 nan 0.000 0.436 750 L N -0.096 121.130 121.223 0.004 0.000 2.042 750 L HA -0.205 4.149 4.340 0.023 0.000 0.210 750 L C 2.330 179.264 176.870 0.105 0.000 1.076 750 L CA 0.816 55.681 54.840 0.042 0.000 0.749 750 L CB -0.498 41.546 42.059 -0.026 0.000 0.893 750 L HN 0.115 nan 8.230 nan 0.000 0.432 751 V N -0.109 119.856 119.914 0.086 0.000 2.343 751 V HA -0.259 3.875 4.120 0.023 0.000 0.247 751 V C 2.405 178.636 176.094 0.229 0.000 1.051 751 V CA 1.800 64.189 62.300 0.149 0.000 1.036 751 V CB -0.461 31.392 31.823 0.051 0.000 0.654 751 V HN 0.492 nan 8.190 nan 0.000 0.451 752 E N -0.256 120.023 120.200 0.132 0.000 2.106 752 E HA -0.202 4.163 4.350 0.023 0.000 0.192 752 E C 1.869 178.521 176.600 0.086 0.000 0.984 752 E CA 1.386 57.847 56.400 0.103 0.000 0.806 752 E CB -0.194 29.542 29.700 0.060 0.000 0.750 752 E HN 0.628 nan 8.360 nan 0.000 0.458 753 D N 1.074 121.525 120.400 0.084 0.000 2.103 753 D HA -0.078 4.576 4.640 0.023 0.000 0.199 753 D C 2.214 178.566 176.300 0.086 0.000 0.978 753 D CA 0.666 54.705 54.000 0.066 0.000 0.829 753 D CB -0.283 40.547 40.800 0.051 0.000 0.981 753 D HN 0.107 nan 8.370 nan 0.000 0.464 754 L N 0.756 122.075 121.223 0.159 0.000 2.079 754 L HA -0.206 4.148 4.340 0.023 0.000 0.210 754 L C 2.127 179.048 176.870 0.086 0.000 1.081 754 L CA 1.162 56.123 54.840 0.203 0.000 0.752 754 L CB -0.278 42.007 42.059 0.377 0.000 0.896 754 L HN -0.034 nan 8.230 nan 0.000 0.433 755 D N -0.137 120.290 120.400 0.044 0.000 2.178 755 D HA -0.212 4.442 4.640 0.023 0.000 0.202 755 D C 2.322 178.540 176.300 -0.137 0.000 0.974 755 D CA 0.970 54.819 54.000 -0.251 0.000 0.841 755 D CB 0.093 40.814 40.800 -0.132 0.000 0.953 755 D HN 0.084 nan 8.370 nan 0.000 0.478 756 R N -0.053 120.423 120.500 -0.040 0.000 2.090 756 R HA -0.004 4.350 4.340 0.023 0.000 0.228 756 R C 2.266 178.549 176.300 -0.029 0.000 1.110 756 R CA 0.841 56.923 56.100 -0.030 0.000 0.973 756 R CB -0.188 30.108 30.300 -0.006 0.000 0.869 756 R HN 0.252 nan 8.270 nan 0.000 0.440 757 I N 0.455 121.018 120.570 -0.012 0.000 2.286 757 I HA -0.214 3.970 4.170 0.023 0.000 0.245 757 I C 2.246 178.357 176.117 -0.010 0.000 1.104 757 I CA 0.751 62.049 61.300 -0.003 0.000 1.397 757 I CB -0.142 37.870 38.000 0.021 0.000 1.072 757 I HN 0.005 nan 8.210 nan 0.000 0.417 758 V N 1.350 121.246 119.914 -0.030 0.000 2.287 758 V HA -0.343 3.791 4.120 0.023 0.000 0.248 758 V C 2.784 178.847 176.094 -0.051 0.000 1.053 758 V CA 2.166 64.440 62.300 -0.043 0.000 1.027 758 V CB -1.085 30.661 31.823 -0.128 0.000 0.646 758 V HN 0.514 nan 8.190 nan 0.000 0.447 759 A N -0.504 122.271 122.820 -0.074 0.000 1.940 759 A HA -0.151 4.183 4.320 0.023 0.000 0.219 759 A C 2.131 179.696 177.584 -0.032 0.000 1.176 759 A CA 1.854 53.857 52.037 -0.056 0.000 0.631 759 A CB -0.482 18.481 19.000 -0.061 0.000 0.814 759 A HN 0.552 nan 8.150 nan 0.000 0.446 760 L N -0.599 120.608 121.223 -0.026 0.000 2.509 760 L HA 0.040 4.394 4.340 0.023 0.000 0.222 760 L C 0.440 177.303 176.870 -0.011 0.000 1.123 760 L CA 0.004 54.834 54.840 -0.017 0.000 0.856 760 L CB -0.294 41.756 42.059 -0.016 0.000 0.985 760 L HN 0.123 nan 8.230 nan 0.000 0.456 761 T N -0.104 114.447 114.554 -0.006 0.000 2.884 761 T HA 0.099 4.463 4.350 0.023 0.000 0.298 761 T C 0.521 175.225 174.700 0.006 0.000 0.998 761 T CA 0.007 62.110 62.100 0.006 0.000 1.124 761 T CB 1.655 70.538 68.868 0.025 0.000 0.931 761 T HN 0.106 nan 8.240 nan 0.000 0.531 762 S N 0.000 115.704 115.700 0.007 0.000 2.498 762 S HA 0.000 4.484 4.470 0.023 0.000 0.327 762 S CA 0.000 58.204 58.200 0.006 0.000 1.107 762 S CB 0.000 63.202 63.200 0.003 0.000 0.593 762 S HN 0.000 nan 8.310 nan 0.000 0.517