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 3iiw_1_A DATA FIRST_RESID 81 DATA SEQUENCE SFKCVNSLKE DHNQPLFGVQ FNWHSKEGDP LVFATVGSNR VTLYECHSQG DATA SEQUENCE EIRLLQSYVD ADADENFYTC AWTYDSNTSH PLLAVAGSRG IIRIINPITM DATA SEQUENCE QCIKHYVGHG NAINELKFHP RDPNLLLSVS KDHALRLWNI QTDTLVAIFG DATA SEQUENCE GVEGHRDEVL SADYDLLGEK IMSCGMDHSL KLWRINSKRM MNAIKESYDY DATA SEQUENCE NPNKTNRPFI SQKIHFPDFS TRDIHRNYVD CVRWLGDLIL SKSCENAIVC DATA SEQUENCE WKPGKMEDDI DKIKPSESNV TILGRFDYSQ CDIWYMRFSM DFWQKMLALG DATA SEQUENCE NQVGKLYVWD LEVEDPHKAK CTTLTHHKCG AAIRQTSFSR DSSILIAVCD DATA SEQUENCE DASIWRWDR 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 81 S HA 0.000 nan 4.470 nan 0.000 0.327 81 S C 0.000 174.456 174.600 -0.240 0.000 1.055 81 S CA 0.000 58.176 58.200 -0.040 0.000 1.107 81 S CB 0.000 63.174 63.200 -0.043 0.000 0.593 82 F N 2.635 122.663 119.950 0.130 0.000 2.631 82 F HA 0.683 5.216 4.527 0.010 0.000 0.308 82 F C -0.336 175.680 175.800 0.359 0.000 1.097 82 F CA -0.576 57.568 58.000 0.240 0.000 0.952 82 F CB 2.296 41.449 39.000 0.256 0.000 1.307 82 F HN 0.719 nan 8.300 nan 0.000 0.450 83 K N 0.412 121.141 120.400 0.548 0.000 2.469 83 K HA 0.689 5.015 4.320 0.010 0.000 0.254 83 K C -1.630 175.018 176.600 0.080 0.000 0.939 83 K CA -0.812 55.706 56.287 0.386 0.000 0.812 83 K CB 1.914 34.525 32.500 0.185 0.000 1.301 83 K HN 0.668 nan 8.250 nan 0.000 0.433 84 C N 3.576 122.598 119.300 -0.463 0.000 2.464 84 C HA 0.316 4.782 4.460 0.010 0.000 0.370 84 C C 1.309 176.080 174.990 -0.366 0.000 1.267 84 C CA -0.194 58.240 59.018 -0.973 0.000 1.781 84 C CB -0.777 26.118 27.740 -1.408 0.000 2.431 84 C HN 0.703 nan 8.230 nan 0.000 0.556 85 V N 3.118 122.871 119.914 -0.268 0.000 3.661 85 V HA 0.432 4.558 4.120 0.010 0.000 0.271 85 V C 0.396 176.410 176.094 -0.133 0.000 1.315 85 V CA 0.509 62.736 62.300 -0.121 0.000 1.072 85 V CB -0.758 31.043 31.823 -0.037 0.000 0.830 85 V HN 0.836 nan 8.190 nan 0.000 0.443 86 N N -0.048 118.525 118.700 -0.211 0.000 3.322 86 N HA 0.521 5.268 4.740 0.010 0.000 0.233 86 N C -1.361 173.919 175.510 -0.384 0.000 1.399 86 N CA 0.563 53.475 53.050 -0.229 0.000 0.894 86 N CB 2.177 40.579 38.487 -0.142 0.000 1.440 86 N HN 0.545 nan 8.380 nan 0.000 0.503 87 S N -0.060 115.339 115.700 -0.501 0.000 2.570 87 S HA 0.889 5.365 4.470 0.010 0.000 0.270 87 S C -1.254 172.994 174.600 -0.587 0.000 1.149 87 S CA -0.725 56.979 58.200 -0.826 0.000 0.837 87 S CB 1.585 63.783 63.200 -1.670 0.000 1.124 87 S HN 0.816 nan 8.310 nan 0.000 0.465 88 L N -1.450 119.427 121.223 -0.577 0.000 2.510 88 L HA 0.892 5.238 4.340 0.010 0.000 0.252 88 L C -1.206 175.465 176.870 -0.331 0.000 1.091 88 L CA -0.879 53.743 54.840 -0.364 0.000 0.888 88 L CB 1.480 43.398 42.059 -0.236 0.000 1.507 88 L HN 0.960 nan 8.230 nan 0.000 0.407 89 K N -0.052 120.224 120.400 -0.207 0.000 2.468 89 K HA 0.504 4.830 4.320 0.010 0.000 0.252 89 K C -1.247 175.271 176.600 -0.136 0.000 0.932 89 K CA -0.469 55.718 56.287 -0.166 0.000 0.794 89 K CB 2.011 34.427 32.500 -0.139 0.000 1.241 89 K HN 0.815 nan 8.250 nan 0.000 0.428 90 E N 1.685 121.780 120.200 -0.175 0.000 2.319 90 E HA -0.004 4.352 4.350 0.010 0.000 0.268 90 E C 0.017 176.402 176.600 -0.358 0.000 1.050 90 E CA -0.176 56.090 56.400 -0.224 0.000 0.878 90 E CB 1.103 30.649 29.700 -0.256 0.000 1.066 90 E HN 0.690 nan 8.360 nan 0.000 0.406 91 D N 0.108 120.374 120.400 -0.224 0.000 2.312 91 D HA -0.189 4.457 4.640 0.010 0.000 0.211 91 D C 1.362 177.590 176.300 -0.119 0.000 0.964 91 D CA 1.192 55.115 54.000 -0.129 0.000 0.877 91 D CB -0.184 40.594 40.800 -0.036 0.000 0.924 91 D HN 0.598 nan 8.370 nan 0.000 0.515 92 H N -1.474 117.602 119.070 0.009 0.000 2.529 92 H HA 0.183 4.745 4.556 0.010 0.000 0.277 92 H C 0.508 175.835 175.328 -0.002 0.000 0.999 92 H CA 0.537 56.588 56.048 0.004 0.000 1.256 92 H CB -0.527 29.241 29.762 0.010 0.000 1.402 92 H HN -0.097 nan 8.280 nan 0.000 0.566 93 N N 0.584 119.199 118.700 -0.142 0.000 2.708 93 N HA -0.178 4.568 4.740 0.010 0.000 0.251 93 N C -0.791 174.787 175.510 0.113 0.000 1.123 93 N CA 1.136 54.174 53.050 -0.019 0.000 0.739 93 N CB -0.770 37.713 38.487 -0.006 0.000 1.113 93 N HN 0.585 nan 8.380 nan 0.000 0.561 94 Q N -0.277 119.746 119.800 0.373 0.000 2.180 94 Q HA 0.517 4.863 4.340 0.010 0.000 0.241 94 Q C -2.221 173.818 176.000 0.066 0.000 0.970 94 Q CA -1.675 54.231 55.803 0.172 0.000 0.919 94 Q CB 0.373 29.163 28.738 0.087 0.000 1.222 94 Q HN 0.016 nan 8.270 nan 0.000 0.482 95 P HA 0.059 nan 4.420 nan 0.000 0.268 95 P C -0.574 176.478 177.300 -0.413 0.000 1.205 95 P CA 0.243 63.094 63.100 -0.415 0.000 0.771 95 P CB 0.353 31.504 31.700 -0.916 0.000 0.858 96 L N 3.863 124.964 121.223 -0.203 0.000 2.283 96 L HA 0.238 4.584 4.340 0.010 0.000 0.287 96 L C 0.837 177.660 176.870 -0.078 0.000 1.073 96 L CA -0.195 54.611 54.840 -0.057 0.000 0.822 96 L CB -0.032 42.081 42.059 0.089 0.000 1.186 96 L HN 0.393 nan 8.230 nan 0.000 0.436 97 F N 1.291 121.352 119.950 0.185 0.000 2.698 97 F HA 0.256 4.789 4.527 0.010 0.000 0.295 97 F C 1.434 177.369 175.800 0.224 0.000 1.124 97 F CA -0.304 57.828 58.000 0.220 0.000 1.426 97 F CB 0.446 39.592 39.000 0.243 0.000 1.120 97 F HN 0.427 nan 8.300 nan 0.000 0.583 98 G N -0.475 108.535 108.800 0.350 0.000 2.667 98 G HA2 0.552 4.519 3.960 0.010 0.000 0.298 98 G HA3 0.552 4.519 3.960 0.010 0.000 0.298 98 G C -2.077 172.941 174.900 0.197 0.000 1.377 98 G CA -0.696 44.556 45.100 0.253 0.000 0.964 98 G HN -0.137 nan 8.290 nan 0.000 0.493 99 V N 0.940 120.948 119.914 0.157 0.000 2.851 99 V HA 0.765 4.891 4.120 0.010 0.000 0.307 99 V C -1.743 174.444 176.094 0.156 0.000 1.129 99 V CA -0.726 61.667 62.300 0.155 0.000 0.932 99 V CB 2.169 34.035 31.823 0.072 0.000 1.024 99 V HN 0.743 nan 8.190 nan 0.000 0.426 100 Q N 5.118 125.062 119.800 0.240 0.000 2.263 100 Q HA 0.425 4.771 4.340 0.010 0.000 0.266 100 Q C -1.176 175.048 176.000 0.373 0.000 1.002 100 Q CA -0.318 55.662 55.803 0.296 0.000 0.790 100 Q CB 2.362 31.343 28.738 0.406 0.000 1.272 100 Q HN 0.718 nan 8.270 nan 0.000 0.435 101 F N 1.864 121.935 119.950 0.202 0.000 2.553 101 F HA 0.002 4.535 4.527 0.009 0.000 0.356 101 F C 1.383 176.973 175.800 -0.349 0.000 1.142 101 F CA 0.264 58.332 58.000 0.114 0.000 1.322 101 F CB 0.435 39.592 39.000 0.262 0.000 1.126 101 F HN 0.397 nan 8.300 nan 0.000 0.599 102 N N 3.069 121.452 118.700 -0.530 0.000 2.402 102 N HA -0.012 4.734 4.740 0.010 0.000 0.252 102 N C -0.104 175.281 175.510 -0.208 0.000 1.118 102 N CA -0.207 52.152 53.050 -1.151 0.000 0.945 102 N CB 0.115 37.657 38.487 -1.574 0.000 1.147 102 N HN 0.431 nan 8.380 nan 0.000 0.495 103 W N 2.190 123.278 121.300 -0.353 0.000 3.256 103 W HA 0.155 4.820 4.660 0.008 0.000 0.269 103 W C 0.525 176.803 176.519 -0.402 0.000 1.310 103 W CA -0.171 56.981 57.345 -0.322 0.000 1.673 103 W CB -0.321 28.988 29.460 -0.250 0.000 1.115 103 W HN 0.673 nan 8.180 nan 0.000 0.686 104 H N -0.744 118.387 119.070 0.102 0.000 2.507 104 H HA 0.162 4.727 4.556 0.016 0.000 0.294 104 H C 0.804 176.112 175.328 -0.034 0.000 1.064 104 H CA 0.192 56.262 56.048 0.036 0.000 1.138 104 H CB -0.402 29.437 29.762 0.127 0.000 1.515 104 H HN -0.135 nan 8.280 nan 0.000 0.547 105 S N 1.432 117.141 115.700 0.014 0.000 2.549 105 S HA 0.110 4.586 4.470 0.010 0.000 0.279 105 S C 0.493 175.087 174.600 -0.011 0.000 1.321 105 S CA -0.866 57.329 58.200 -0.007 0.000 1.054 105 S CB 1.760 64.942 63.200 -0.031 0.000 0.899 105 S HN 0.057 nan 8.310 nan 0.000 0.497 106 K N 2.074 122.475 120.400 0.001 0.000 2.380 106 K HA 0.059 4.385 4.320 0.010 0.000 0.267 106 K C 0.674 177.263 176.600 -0.019 0.000 0.990 106 K CA -0.016 56.266 56.287 -0.009 0.000 0.946 106 K CB 0.285 32.791 32.500 0.011 0.000 0.937 106 K HN 0.875 nan 8.250 nan 0.000 0.491 107 E N 0.162 120.345 120.200 -0.028 0.000 2.608 107 E HA -0.085 4.271 4.350 0.010 0.000 0.259 107 E C 0.732 177.324 176.600 -0.014 0.000 0.951 107 E CA 1.093 57.476 56.400 -0.029 0.000 0.945 107 E CB 0.046 29.729 29.700 -0.029 0.000 0.916 107 E HN 0.734 nan 8.360 nan 0.000 0.477 108 G N 4.001 112.793 108.800 -0.013 0.000 2.234 108 G HA2 -0.250 3.717 3.960 0.010 0.000 0.260 108 G HA3 -0.250 3.717 3.960 0.010 0.000 0.260 108 G C -0.084 174.821 174.900 0.010 0.000 0.987 108 G CA 0.336 45.436 45.100 -0.000 0.000 0.625 108 G HN 0.655 nan 8.290 nan 0.000 0.532 109 D N 1.919 122.323 120.400 0.007 0.000 2.341 109 D HA 0.511 5.157 4.640 0.010 0.000 0.245 109 D C -1.681 174.624 176.300 0.009 0.000 1.106 109 D CA -0.979 53.031 54.000 0.016 0.000 0.905 109 D CB 0.903 41.713 40.800 0.017 0.000 1.202 109 D HN 0.141 nan 8.370 nan 0.000 0.426 110 P HA 0.131 nan 4.420 nan 0.000 0.272 110 P C -0.327 176.973 177.300 -0.001 0.000 1.230 110 P CA -0.319 62.757 63.100 -0.039 0.000 0.788 110 P CB 0.562 32.197 31.700 -0.108 0.000 0.949 111 L N 1.196 122.437 121.223 0.030 0.000 2.367 111 L HA 0.309 4.655 4.340 0.010 0.000 0.275 111 L C 0.002 177.037 176.870 0.275 0.000 1.129 111 L CA -0.394 54.553 54.840 0.178 0.000 0.839 111 L CB 0.347 42.541 42.059 0.225 0.000 1.133 111 L HN 0.073 nan 8.230 nan 0.000 0.453 112 V N 3.900 123.981 119.914 0.277 0.000 2.680 112 V HA 0.564 4.690 4.120 0.010 0.000 0.309 112 V C -0.431 175.769 176.094 0.176 0.000 1.052 112 V CA -0.541 61.848 62.300 0.147 0.000 0.908 112 V CB 1.887 33.729 31.823 0.032 0.000 1.001 112 V HN 0.595 nan 8.190 nan 0.000 0.431 113 F N 1.863 121.790 119.950 -0.039 0.000 2.599 113 F HA 0.986 5.519 4.527 0.010 0.000 0.311 113 F C -0.214 175.717 175.800 0.218 0.000 1.076 113 F CA -1.204 56.721 58.000 -0.124 0.000 0.937 113 F CB 1.622 40.141 39.000 -0.801 0.000 1.282 113 F HN 0.588 nan 8.300 nan 0.000 0.460 114 A N 1.358 124.495 122.820 0.527 0.000 2.325 114 A HA 0.809 5.135 4.320 0.010 0.000 0.333 114 A C -0.405 177.402 177.584 0.371 0.000 1.155 114 A CA -0.239 52.006 52.037 0.348 0.000 0.814 114 A CB 0.946 20.063 19.000 0.195 0.000 1.206 114 A HN 1.127 nan 8.150 nan 0.000 0.482 115 T N -1.131 113.613 114.554 0.317 0.000 2.887 115 T HA 0.715 5.071 4.350 0.010 0.000 0.288 115 T C -0.431 174.399 174.700 0.218 0.000 1.021 115 T CA -0.310 61.974 62.100 0.308 0.000 1.000 115 T CB 1.033 70.134 68.868 0.389 0.000 1.034 115 T HN 1.694 nan 8.240 nan 0.000 0.467 116 V N -0.916 119.128 119.914 0.217 0.000 2.656 116 V HA 1.042 5.168 4.120 0.010 0.000 0.307 116 V C 0.105 176.355 176.094 0.261 0.000 1.051 116 V CA -0.303 62.133 62.300 0.226 0.000 0.893 116 V CB 1.002 32.957 31.823 0.220 0.000 0.999 116 V HN 1.577 nan 8.190 nan 0.000 0.426 117 G N 0.883 109.811 108.800 0.214 0.000 2.489 117 G HA2 0.614 4.580 3.960 0.010 0.000 0.291 117 G HA3 0.614 4.580 3.960 0.010 0.000 0.291 117 G C -0.483 174.329 174.900 -0.146 0.000 1.487 117 G CA 0.544 45.694 45.100 0.084 0.000 0.795 117 G HN 1.817 nan 8.290 nan 0.000 0.513 118 S N -0.616 114.953 115.700 -0.219 0.000 3.416 118 S HA -0.310 4.166 4.470 0.010 0.000 0.627 118 S C 1.199 175.712 174.600 -0.145 0.000 2.746 118 S CA 2.148 60.197 58.200 -0.251 0.000 3.896 118 S CB -0.921 61.942 63.200 -0.562 0.000 0.264 118 S HN 2.310 nan 8.310 nan 0.000 1.229 119 N N 2.079 120.678 118.700 -0.169 0.000 2.378 119 N HA 0.216 4.962 4.740 0.010 0.000 0.243 119 N C -0.009 175.535 175.510 0.058 0.000 1.137 119 N CA 0.140 53.054 53.050 -0.226 0.000 0.862 119 N CB -0.571 37.761 38.487 -0.257 0.000 1.116 119 N HN 0.853 nan 8.380 nan 0.000 0.499 120 R N -2.102 118.546 120.500 0.247 0.000 2.836 120 R HA 0.743 5.089 4.340 0.010 0.000 0.269 120 R C -1.695 174.795 176.300 0.317 0.000 1.010 120 R CA -1.035 55.251 56.100 0.310 0.000 0.930 120 R CB 1.595 31.962 30.300 0.111 0.000 1.218 120 R HN -0.119 nan 8.270 nan 0.000 0.473 121 V N 0.854 120.874 119.914 0.176 0.000 2.656 121 V HA 0.646 4.772 4.120 0.010 0.000 0.307 121 V C -1.367 174.750 176.094 0.038 0.000 1.051 121 V CA -0.203 62.128 62.300 0.053 0.000 0.893 121 V CB 2.381 34.126 31.823 -0.130 0.000 0.999 121 V HN 0.985 nan 8.190 nan 0.000 0.426 122 T N 7.434 122.007 114.554 0.032 0.000 2.886 122 T HA 0.662 5.018 4.350 0.010 0.000 0.292 122 T C -1.145 173.453 174.700 -0.169 0.000 1.012 122 T CA -0.384 61.663 62.100 -0.089 0.000 0.982 122 T CB 1.451 70.268 68.868 -0.085 0.000 1.018 122 T HN 0.459 nan 8.240 nan 0.000 0.451 123 L N 2.799 123.838 121.223 -0.306 0.000 2.331 123 L HA 0.666 5.012 4.340 0.010 0.000 0.275 123 L C -0.978 175.515 176.870 -0.628 0.000 1.022 123 L CA -0.630 54.044 54.840 -0.277 0.000 0.812 123 L CB 0.710 42.724 42.059 -0.076 0.000 1.257 123 L HN 0.655 nan 8.230 nan 0.000 0.435 124 Y N -0.056 119.951 120.300 -0.489 0.000 2.581 124 Y HA 0.565 5.122 4.550 0.011 0.000 0.345 124 Y C -0.332 175.316 175.900 -0.419 0.000 1.036 124 Y CA -0.872 56.909 58.100 -0.531 0.000 1.042 124 Y CB 2.023 39.917 38.460 -0.944 0.000 1.289 124 Y HN 0.501 nan 8.280 nan 0.000 0.471 125 E N 0.883 121.089 120.200 0.011 0.000 2.234 125 E HA 0.537 4.893 4.350 0.010 0.000 0.266 125 E C -1.659 174.998 176.600 0.095 0.000 0.877 125 E CA -0.616 55.815 56.400 0.052 0.000 0.758 125 E CB 1.103 30.864 29.700 0.101 0.000 1.170 125 E HN 0.703 nan 8.360 nan 0.000 0.415 126 C N 4.747 124.091 119.300 0.074 0.000 2.435 126 C HA 0.464 4.930 4.460 0.010 0.000 0.375 126 C C 0.016 174.868 174.990 -0.231 0.000 1.281 126 C CA -0.451 58.626 59.018 0.099 0.000 1.963 126 C CB -0.605 27.299 27.740 0.273 0.000 2.490 126 C HN 0.686 nan 8.230 nan 0.000 0.557 127 H N 0.382 119.529 119.070 0.129 0.000 2.869 127 H HA 0.450 5.012 4.556 0.010 0.000 0.342 127 H C 0.183 175.555 175.328 0.074 0.000 1.250 127 H CA -0.232 55.869 56.048 0.088 0.000 1.217 127 H CB 1.715 31.517 29.762 0.067 0.000 1.917 127 H HN 0.659 nan 8.280 nan 0.000 0.586 128 S N -0.021 115.801 115.700 0.203 0.000 2.596 128 S HA -0.018 4.459 4.470 0.010 0.000 0.260 128 S C 0.169 174.826 174.600 0.095 0.000 1.336 128 S CA -0.420 57.850 58.200 0.117 0.000 0.993 128 S CB 0.600 63.856 63.200 0.093 0.000 0.923 128 S HN 0.660 nan 8.310 nan 0.000 0.567 129 Q N -0.149 119.690 119.800 0.064 0.000 2.461 129 Q HA -0.140 4.206 4.340 0.010 0.000 0.273 129 Q C 1.048 177.073 176.000 0.043 0.000 1.163 129 Q CA 1.513 57.343 55.803 0.045 0.000 0.929 129 Q CB -2.102 26.657 28.738 0.035 0.000 1.334 129 Q HN 1.893 nan 8.270 nan 0.000 0.499 130 G N -0.961 107.872 108.800 0.056 0.000 2.179 130 G HA2 -0.414 3.552 3.960 0.010 0.000 0.260 130 G HA3 -0.414 3.552 3.960 0.010 0.000 0.260 130 G C 0.019 174.953 174.900 0.056 0.000 0.977 130 G CA 0.261 45.386 45.100 0.042 0.000 0.641 130 G HN 0.585 nan 8.290 nan 0.000 0.533 131 E N 0.328 120.580 120.200 0.087 0.000 2.465 131 E HA 0.335 4.691 4.350 0.010 0.000 0.260 131 E C 0.021 176.711 176.600 0.151 0.000 0.980 131 E CA -0.109 56.353 56.400 0.103 0.000 0.927 131 E CB 0.086 29.858 29.700 0.120 0.000 0.934 131 E HN 0.394 nan 8.360 nan 0.000 0.459 132 I N 5.638 126.281 120.570 0.122 0.000 2.437 132 I HA 0.251 4.427 4.170 0.010 0.000 0.279 132 I C 0.116 176.346 176.117 0.188 0.000 1.028 132 I CA -0.494 60.903 61.300 0.161 0.000 1.142 132 I CB 1.212 39.260 38.000 0.080 0.000 1.266 132 I HN 0.382 nan 8.210 nan 0.000 0.461 133 R N 5.524 126.163 120.500 0.233 0.000 2.221 133 R HA 0.382 4.728 4.340 0.010 0.000 0.327 133 R C -0.699 175.698 176.300 0.161 0.000 1.033 133 R CA -0.841 55.368 56.100 0.182 0.000 0.887 133 R CB 0.970 31.389 30.300 0.198 0.000 1.057 133 R HN 0.468 nan 8.270 nan 0.000 0.455 134 L N 5.915 127.206 121.223 0.114 0.000 2.462 134 L HA 0.100 4.446 4.340 0.010 0.000 0.272 134 L C -0.079 176.713 176.870 -0.129 0.000 1.166 134 L CA 0.624 55.419 54.840 -0.075 0.000 0.880 134 L CB 0.658 42.698 42.059 -0.031 0.000 1.142 134 L HN 0.775 nan 8.230 nan 0.000 0.473 135 L N 2.910 123.989 121.223 -0.240 0.000 2.737 135 L HA 0.394 4.740 4.340 0.010 0.000 0.182 135 L C 0.312 177.099 176.870 -0.139 0.000 1.361 135 L CA -0.159 54.595 54.840 -0.144 0.000 0.955 135 L CB -0.192 41.797 42.059 -0.116 0.000 1.267 135 L HN 0.665 nan 8.230 nan 0.000 0.572 136 Q N -0.626 119.079 119.800 -0.158 0.000 2.391 136 Q HA 0.374 4.720 4.340 0.010 0.000 0.279 136 Q C -1.766 174.171 176.000 -0.105 0.000 1.028 136 Q CA -0.367 55.374 55.803 -0.104 0.000 0.836 136 Q CB 2.674 31.381 28.738 -0.053 0.000 1.414 136 Q HN 0.216 nan 8.270 nan 0.000 0.397 137 S N 1.060 116.721 115.700 -0.064 0.000 2.638 137 S HA 0.479 4.955 4.470 0.010 0.000 0.298 137 S C -1.567 173.058 174.600 0.042 0.000 1.111 137 S CA -0.459 57.727 58.200 -0.022 0.000 1.027 137 S CB 0.844 64.035 63.200 -0.016 0.000 1.064 137 S HN 0.510 nan 8.310 nan 0.000 0.525 138 Y N 1.490 121.761 120.300 -0.048 0.000 2.341 138 Y HA 0.617 5.175 4.550 0.013 0.000 0.337 138 Y C -1.088 174.836 175.900 0.039 0.000 1.014 138 Y CA -0.584 57.502 58.100 -0.024 0.000 1.111 138 Y CB 0.715 39.137 38.460 -0.064 0.000 1.194 138 Y HN 0.331 nan 8.280 nan 0.000 0.462 139 V N 6.571 126.142 119.914 -0.571 0.000 2.444 139 V HA 0.168 4.294 4.120 0.010 0.000 0.294 139 V C -0.316 175.438 176.094 -0.568 0.000 1.022 139 V CA -1.144 60.943 62.300 -0.355 0.000 0.850 139 V CB 1.507 33.211 31.823 -0.198 0.000 0.992 139 V HN 0.815 nan 8.190 nan 0.000 0.426 140 D N 3.197 123.452 120.400 -0.241 0.000 2.372 140 D HA 0.221 4.867 4.640 0.010 0.000 0.243 140 D C 1.114 177.309 176.300 -0.175 0.000 1.121 140 D CA 0.408 54.319 54.000 -0.147 0.000 0.898 140 D CB 2.203 42.967 40.800 -0.060 0.000 1.202 140 D HN 0.629 nan 8.370 nan 0.000 0.428 141 A N 3.488 126.229 122.820 -0.131 0.000 2.019 141 A HA -0.149 4.177 4.320 0.010 0.000 0.219 141 A C 0.997 178.522 177.584 -0.099 0.000 1.164 141 A CA 0.891 52.864 52.037 -0.107 0.000 0.644 141 A CB -0.003 18.952 19.000 -0.076 0.000 0.805 141 A HN 0.593 nan 8.150 nan 0.000 0.449 142 D N -0.252 120.083 120.400 -0.110 0.000 2.339 142 D HA 0.491 5.137 4.640 0.010 0.000 0.241 142 D C 1.038 177.257 176.300 -0.135 0.000 1.183 142 D CA 0.462 54.393 54.000 -0.114 0.000 0.859 142 D CB 1.230 41.958 40.800 -0.120 0.000 1.067 142 D HN 0.124 nan 8.370 nan 0.000 0.484 143 A N 3.839 126.595 122.820 -0.106 0.000 2.125 143 A HA -0.142 4.184 4.320 0.010 0.000 0.219 143 A C 1.390 178.909 177.584 -0.110 0.000 1.156 143 A CA 0.968 52.944 52.037 -0.101 0.000 0.671 143 A CB 0.059 19.017 19.000 -0.071 0.000 0.794 143 A HN 0.485 nan 8.150 nan 0.000 0.459 144 D N -0.690 119.641 120.400 -0.114 0.000 2.350 144 D HA 0.126 4.772 4.640 0.010 0.000 0.213 144 D C 0.689 176.891 176.300 -0.163 0.000 1.031 144 D CA 0.192 54.125 54.000 -0.110 0.000 0.861 144 D CB 0.049 40.798 40.800 -0.084 0.000 0.926 144 D HN 0.558 nan 8.370 nan 0.000 0.520 145 E N 1.111 121.170 120.200 -0.235 0.000 2.398 145 E HA 0.097 4.453 4.350 0.010 0.000 0.263 145 E C -0.360 175.999 176.600 -0.401 0.000 1.046 145 E CA -0.091 56.083 56.400 -0.375 0.000 0.908 145 E CB 0.368 29.747 29.700 -0.536 0.000 0.963 145 E HN -0.182 nan 8.360 nan 0.000 0.431 146 N N 3.689 122.119 118.700 -0.451 0.000 2.519 146 N HA 0.198 4.944 4.740 0.010 0.000 0.286 146 N C -1.798 173.457 175.510 -0.425 0.000 1.079 146 N CA -0.550 52.312 53.050 -0.313 0.000 0.878 146 N CB 0.190 38.646 38.487 -0.052 0.000 1.375 146 N HN 0.249 nan 8.380 nan 0.000 0.514 147 F N 2.960 122.874 119.950 -0.059 0.000 2.443 147 F HA 0.245 4.779 4.527 0.012 0.000 0.353 147 F C 0.930 176.857 175.800 0.212 0.000 1.101 147 F CA -0.153 57.825 58.000 -0.037 0.000 1.226 147 F CB 0.513 39.535 39.000 0.037 0.000 1.140 147 F HN 0.486 nan 8.300 nan 0.000 0.557 148 Y N -0.227 120.237 120.300 0.273 0.000 2.581 148 Y HA 0.165 4.721 4.550 0.011 0.000 0.271 148 Y C 1.200 177.265 175.900 0.274 0.000 1.100 148 Y CA 0.060 58.263 58.100 0.172 0.000 1.281 148 Y CB -0.058 38.370 38.460 -0.053 0.000 1.237 148 Y HN 0.482 nan 8.280 nan 0.000 0.514 149 T N 0.326 115.093 114.554 0.356 0.000 2.923 149 T HA 0.645 5.001 4.350 0.010 0.000 0.311 149 T C -1.365 173.391 174.700 0.094 0.000 1.183 149 T CA -0.501 61.736 62.100 0.228 0.000 1.020 149 T CB 0.800 69.794 68.868 0.209 0.000 1.165 149 T HN 0.227 nan 8.240 nan 0.000 0.482 150 C N 1.974 121.307 119.300 0.055 0.000 3.090 150 C HA 1.048 5.514 4.460 0.010 0.000 0.305 150 C C -0.761 174.232 174.990 0.005 0.000 1.292 150 C CA -0.515 58.478 59.018 -0.043 0.000 1.482 150 C CB 0.636 28.296 27.740 -0.132 0.000 1.897 150 C HN 1.329 nan 8.230 nan 0.000 0.469 151 A N 0.571 123.389 122.820 -0.003 0.000 2.517 151 A HA 0.754 5.080 4.320 0.010 0.000 0.297 151 A C -1.606 176.119 177.584 0.235 0.000 1.050 151 A CA -0.318 51.835 52.037 0.194 0.000 0.694 151 A CB 0.563 19.738 19.000 0.291 0.000 1.277 151 A HN 0.948 nan 8.150 nan 0.000 0.400 152 W N 0.881 122.332 121.300 0.250 0.000 2.303 152 W HA 0.679 5.341 4.660 0.005 0.000 0.334 152 W C 0.889 177.371 176.519 -0.063 0.000 1.197 152 W CA 0.598 58.041 57.345 0.162 0.000 1.262 152 W CB 1.929 31.526 29.460 0.229 0.000 1.153 152 W HN 0.823 nan 8.180 nan 0.000 0.596 153 T N 0.654 115.148 114.554 -0.101 0.000 2.626 153 T HA 0.587 4.943 4.350 0.010 0.000 0.299 153 T C -1.841 172.633 174.700 -0.376 0.000 1.181 153 T CA -0.596 61.099 62.100 -0.675 0.000 1.053 153 T CB 0.542 68.354 68.868 -1.760 0.000 1.566 153 T HN 0.267 nan 8.240 nan 0.000 0.486 154 Y N -0.335 119.688 120.300 -0.462 0.000 2.581 154 Y HA 0.687 5.237 4.550 -0.000 0.000 0.345 154 Y C -0.567 175.242 175.900 -0.152 0.000 1.036 154 Y CA -1.424 56.540 58.100 -0.226 0.000 1.042 154 Y CB 0.739 39.067 38.460 -0.221 0.000 1.289 154 Y HN 0.464 nan 8.280 nan 0.000 0.471 155 D N 1.351 121.786 120.400 0.058 0.000 2.371 155 D HA 0.025 4.671 4.640 0.010 0.000 0.256 155 D C 0.950 177.296 176.300 0.077 0.000 1.193 155 D CA 0.698 54.711 54.000 0.021 0.000 0.881 155 D CB 1.421 42.253 40.800 0.053 0.000 1.143 155 D HN 0.804 nan 8.370 nan 0.000 0.473 156 S N 2.968 118.678 115.700 0.017 0.000 2.474 156 S HA -0.140 4.336 4.470 0.010 0.000 0.235 156 S C 1.244 175.885 174.600 0.067 0.000 0.997 156 S CA 0.696 58.940 58.200 0.073 0.000 0.949 156 S CB -0.138 63.078 63.200 0.026 0.000 0.766 156 S HN 0.550 nan 8.310 nan 0.000 0.517 157 N N 1.141 119.860 118.700 0.031 0.000 2.368 157 N HA 0.027 4.773 4.740 0.010 0.000 0.176 157 N C 1.654 177.141 175.510 -0.038 0.000 1.021 157 N CA 1.318 54.370 53.050 0.004 0.000 0.888 157 N CB 0.002 38.492 38.487 0.006 0.000 0.995 157 N HN 0.703 nan 8.380 nan 0.000 0.437 158 T N -2.956 111.551 114.554 -0.078 0.000 2.985 158 T HA 0.153 4.509 4.350 0.010 0.000 0.254 158 T C 1.096 175.561 174.700 -0.393 0.000 1.021 158 T CA 0.474 62.426 62.100 -0.246 0.000 0.957 158 T CB 0.032 68.717 68.868 -0.304 0.000 1.047 158 T HN 0.157 nan 8.240 nan 0.000 0.511 159 S N 0.165 115.774 115.700 -0.153 0.000 2.769 159 S HA -0.242 4.234 4.470 0.010 0.000 0.264 159 S C -0.022 174.576 174.600 -0.004 0.000 1.288 159 S CA 0.848 58.990 58.200 -0.096 0.000 1.378 159 S CB -2.498 60.610 63.200 -0.153 0.000 1.702 159 S HN 0.800 nan 8.310 nan 0.000 0.656 160 H N 3.820 122.943 119.070 0.089 0.000 2.886 160 H HA 0.499 5.065 4.556 0.017 0.000 0.329 160 H C -2.331 173.082 175.328 0.143 0.000 1.044 160 H CA -0.888 55.216 56.048 0.094 0.000 1.456 160 H CB -0.043 29.763 29.762 0.073 0.000 1.464 160 H HN 0.359 nan 8.280 nan 0.000 0.573 161 P HA 0.114 nan 4.420 nan 0.000 0.269 161 P C -0.155 177.312 177.300 0.280 0.000 1.215 161 P CA 0.074 63.371 63.100 0.329 0.000 0.780 161 P CB 0.777 32.711 31.700 0.390 0.000 0.898 162 L N 1.496 122.852 121.223 0.222 0.000 2.350 162 L HA 0.641 4.987 4.340 0.010 0.000 0.260 162 L C -0.886 175.981 176.870 -0.004 0.000 1.015 162 L CA -1.076 53.808 54.840 0.073 0.000 0.821 162 L CB 1.898 43.950 42.059 -0.012 0.000 1.370 162 L HN 0.168 nan 8.230 nan 0.000 0.416 163 L N 1.554 122.662 121.223 -0.193 0.000 2.409 163 L HA 0.813 5.160 4.340 0.010 0.000 0.272 163 L C -0.603 176.121 176.870 -0.245 0.000 0.980 163 L CA -0.252 54.328 54.840 -0.434 0.000 0.826 163 L CB 1.654 43.229 42.059 -0.807 0.000 1.268 163 L HN 0.638 nan 8.230 nan 0.000 0.407 164 A N 4.756 127.518 122.820 -0.096 0.000 2.301 164 A HA 0.803 5.130 4.320 0.010 0.000 0.312 164 A C -0.784 176.692 177.584 -0.181 0.000 1.182 164 A CA -0.120 51.882 52.037 -0.059 0.000 0.826 164 A CB 1.061 20.132 19.000 0.118 0.000 1.134 164 A HN 1.216 nan 8.150 nan 0.000 0.501 165 V N -1.275 118.486 119.914 -0.255 0.000 2.876 165 V HA 1.018 5.144 4.120 0.010 0.000 0.312 165 V C -0.237 175.738 176.094 -0.199 0.000 1.085 165 V CA -0.198 61.901 62.300 -0.335 0.000 0.945 165 V CB 1.088 32.470 31.823 -0.734 0.000 1.017 165 V HN 2.150 nan 8.190 nan 0.000 0.428 166 A N 1.413 124.213 122.820 -0.033 0.000 2.610 166 A HA 1.071 5.397 4.320 0.010 0.000 0.291 166 A C -0.063 177.636 177.584 0.192 0.000 1.086 166 A CA 0.027 52.142 52.037 0.129 0.000 0.677 166 A CB 1.365 20.393 19.000 0.046 0.000 1.278 166 A HN 2.403 nan 8.150 nan 0.000 0.414 167 G N -0.754 108.049 108.800 0.005 0.000 2.704 167 G HA2 0.519 4.485 3.960 0.010 0.000 0.118 167 G HA3 0.519 4.485 3.960 0.010 0.000 0.118 167 G C 1.130 175.646 174.900 -0.640 0.000 1.197 167 G CA 1.151 45.943 45.100 -0.512 0.000 1.152 167 G HN 1.847 nan 8.290 nan 0.000 0.571 168 S N 0.092 115.242 115.700 -0.916 0.000 2.399 168 S HA -0.067 4.409 4.470 0.010 0.000 0.231 168 S C 1.990 176.451 174.600 -0.232 0.000 1.022 168 S CA 1.557 59.455 58.200 -0.505 0.000 0.983 168 S CB -0.259 62.722 63.200 -0.366 0.000 0.803 168 S HN 0.476 nan 8.310 nan 0.000 0.480 169 R N 1.121 121.488 120.500 -0.221 0.000 2.237 169 R HA 0.147 4.493 4.340 0.010 0.000 0.219 169 R C 1.566 177.838 176.300 -0.046 0.000 1.080 169 R CA 0.462 56.492 56.100 -0.118 0.000 0.995 169 R CB -0.706 29.519 30.300 -0.124 0.000 0.875 169 R HN 0.636 nan 8.270 nan 0.000 0.462 170 G N 1.491 110.267 108.800 -0.040 0.000 2.198 170 G HA2 -0.268 3.698 3.960 0.010 0.000 0.257 170 G HA3 -0.268 3.698 3.960 0.010 0.000 0.257 170 G C -0.014 174.942 174.900 0.093 0.000 1.042 170 G CA -0.023 45.104 45.100 0.045 0.000 0.791 170 G HN 0.258 nan 8.290 nan 0.000 0.502 171 I N 0.492 121.097 120.570 0.058 0.000 2.362 171 I HA 0.433 4.609 4.170 0.010 0.000 0.289 171 I C 0.615 176.771 176.117 0.066 0.000 0.994 171 I CA -1.064 60.279 61.300 0.071 0.000 1.158 171 I CB 1.492 39.514 38.000 0.037 0.000 1.315 171 I HN -0.021 nan 8.210 nan 0.000 0.451 172 I N 6.769 127.353 120.570 0.023 0.000 2.352 172 I HA 0.303 4.479 4.170 0.010 0.000 0.290 172 I C 0.232 176.333 176.117 -0.027 0.000 1.036 172 I CA -0.278 61.008 61.300 -0.023 0.000 1.336 172 I CB 0.369 38.297 38.000 -0.119 0.000 1.407 172 I HN 0.445 nan 8.210 nan 0.000 0.497 173 R N 6.587 127.038 120.500 -0.081 0.000 2.445 173 R HA 0.567 4.913 4.340 0.010 0.000 0.308 173 R C -0.976 175.211 176.300 -0.189 0.000 0.961 173 R CA -1.010 54.998 56.100 -0.153 0.000 0.862 173 R CB 2.137 32.284 30.300 -0.254 0.000 1.144 173 R HN 0.421 nan 8.270 nan 0.000 0.447 174 I N 4.996 125.469 120.570 -0.162 0.000 2.312 174 I HA 0.288 4.464 4.170 0.010 0.000 0.290 174 I C -0.060 175.944 176.117 -0.187 0.000 1.008 174 I CA -0.710 60.519 61.300 -0.117 0.000 1.226 174 I CB 1.074 39.058 38.000 -0.027 0.000 1.371 174 I HN 0.421 nan 8.210 nan 0.000 0.468 175 I N 5.878 126.311 120.570 -0.229 0.000 2.377 175 I HA 0.234 4.410 4.170 0.010 0.000 0.293 175 I C 0.476 176.504 176.117 -0.148 0.000 0.987 175 I CA -0.793 60.349 61.300 -0.263 0.000 1.185 175 I CB 1.280 39.056 38.000 -0.373 0.000 1.341 175 I HN 0.443 nan 8.210 nan 0.000 0.455 176 N N 9.271 127.916 118.700 -0.091 0.000 2.399 176 N HA 0.153 4.899 4.740 0.010 0.000 0.259 176 N C -1.815 173.684 175.510 -0.018 0.000 1.160 176 N CA -1.629 51.404 53.050 -0.028 0.000 0.946 176 N CB 1.279 39.760 38.487 -0.009 0.000 1.156 176 N HN 0.257 nan 8.380 nan 0.000 0.489 177 P HA -0.061 nan 4.420 nan 0.000 0.223 177 P C 1.479 178.814 177.300 0.059 0.000 1.151 177 P CA 0.904 64.036 63.100 0.054 0.000 0.787 177 P CB 0.444 32.281 31.700 0.228 0.000 0.788 178 I N 0.005 120.601 120.570 0.043 0.000 2.163 178 I HA -0.177 3.999 4.170 0.010 0.000 0.240 178 I C 2.154 178.274 176.117 0.006 0.000 1.081 178 I CA 2.287 63.596 61.300 0.016 0.000 1.353 178 I CB -1.062 36.925 38.000 -0.021 0.000 1.054 178 I HN 0.086 nan 8.210 nan 0.000 0.407 179 T N -3.062 111.495 114.554 0.004 0.000 3.060 179 T HA 0.135 4.491 4.350 0.010 0.000 0.249 179 T C 1.034 175.746 174.700 0.020 0.000 1.079 179 T CA -0.209 61.896 62.100 0.007 0.000 1.013 179 T CB 0.409 69.281 68.868 0.006 0.000 0.975 179 T HN 0.163 nan 8.240 nan 0.000 0.518 180 M N 0.393 120.004 119.600 0.018 0.000 2.682 180 M HA -0.179 4.307 4.480 0.010 0.000 0.196 180 M C -0.402 175.950 176.300 0.086 0.000 0.542 180 M CA 0.583 55.908 55.300 0.042 0.000 0.593 180 M CB -2.956 29.689 32.600 0.074 0.000 2.183 180 M HN 0.575 nan 8.290 nan 0.000 0.663 181 Q N -0.355 119.466 119.800 0.036 0.000 2.327 181 Q HA 0.324 4.670 4.340 0.010 0.000 0.254 181 Q C 0.494 176.464 176.000 -0.050 0.000 0.952 181 Q CA -0.166 55.661 55.803 0.041 0.000 0.884 181 Q CB 1.706 30.457 28.738 0.021 0.000 1.224 181 Q HN 0.491 nan 8.270 nan 0.000 0.422 182 C N 4.761 124.030 119.300 -0.051 0.000 2.442 182 C HA 0.262 4.728 4.460 0.010 0.000 0.362 182 C C 1.439 176.381 174.990 -0.080 0.000 1.242 182 C CA -0.381 58.530 59.018 -0.178 0.000 1.741 182 C CB -1.435 26.186 27.740 -0.199 0.000 2.378 182 C HN 0.946 nan 8.230 nan 0.000 0.549 183 I N 4.362 124.875 120.570 -0.096 0.000 2.406 183 I HA 0.047 4.223 4.170 0.010 0.000 0.249 183 I C 1.192 177.261 176.117 -0.080 0.000 1.122 183 I CA 1.017 62.279 61.300 -0.063 0.000 1.431 183 I CB -0.271 37.697 38.000 -0.052 0.000 1.087 183 I HN 0.763 nan 8.210 nan 0.000 0.424 184 K N 0.381 120.704 120.400 -0.128 0.000 2.658 184 K HA 0.349 4.675 4.320 0.010 0.000 0.293 184 K C -1.312 175.114 176.600 -0.289 0.000 1.026 184 K CA -0.868 55.286 56.287 -0.222 0.000 0.871 184 K CB 1.745 34.049 32.500 -0.326 0.000 1.524 184 K HN 0.037 nan 8.250 nan 0.000 0.400 185 H N -0.972 117.785 119.070 -0.523 0.000 2.980 185 H HA 0.483 5.046 4.556 0.011 0.000 0.367 185 H C -1.714 173.146 175.328 -0.780 0.000 1.206 185 H CA -0.759 54.971 56.048 -0.529 0.000 1.126 185 H CB 1.195 30.805 29.762 -0.252 0.000 1.838 185 H HN 0.591 nan 8.280 nan 0.000 0.552 186 Y N 0.606 120.763 120.300 -0.238 0.000 2.446 186 Y HA 0.473 5.026 4.550 0.005 0.000 0.345 186 Y C -0.068 175.706 175.900 -0.211 0.000 0.984 186 Y CA -0.994 56.857 58.100 -0.414 0.000 1.058 186 Y CB 2.487 40.331 38.460 -1.027 0.000 1.220 186 Y HN 0.602 nan 8.280 nan 0.000 0.455 187 V N 1.664 121.634 119.914 0.094 0.000 2.789 187 V HA 0.957 5.083 4.120 0.010 0.000 0.311 187 V C -0.354 175.914 176.094 0.290 0.000 1.073 187 V CA 0.200 62.605 62.300 0.175 0.000 0.921 187 V CB 1.697 33.614 31.823 0.158 0.000 1.009 187 V HN 0.934 nan 8.190 nan 0.000 0.426 188 G N 3.618 112.592 108.800 0.290 0.000 4.032 188 G HA2 0.175 4.141 3.960 0.010 0.000 0.209 188 G HA3 0.175 4.141 3.960 0.010 0.000 0.209 188 G C 0.264 175.235 174.900 0.119 0.000 1.510 188 G CA -0.213 45.006 45.100 0.199 0.000 0.955 188 G HN 0.794 nan 8.290 nan 0.000 0.583 189 H N 0.863 120.049 119.070 0.194 0.000 3.073 189 H HA 0.092 4.654 4.556 0.010 0.000 0.340 189 H C 1.704 177.069 175.328 0.063 0.000 1.054 189 H CA 1.185 57.301 56.048 0.112 0.000 1.372 189 H CB 1.140 30.977 29.762 0.125 0.000 1.314 189 H HN 0.299 nan 8.280 nan 0.000 0.603 190 G N 1.663 110.557 108.800 0.157 0.000 2.848 190 G HA2 -0.101 3.865 3.960 0.010 0.000 0.208 190 G HA3 -0.101 3.865 3.960 0.010 0.000 0.208 190 G C 0.770 175.701 174.900 0.053 0.000 1.152 190 G CA 0.290 45.428 45.100 0.064 0.000 0.789 190 G HN 0.560 nan 8.290 nan 0.000 0.531 191 N N -1.721 117.029 118.700 0.084 0.000 3.547 191 N HA 0.325 5.071 4.740 0.010 0.000 0.347 191 N C -0.611 174.920 175.510 0.036 0.000 1.533 191 N CA 0.008 53.086 53.050 0.046 0.000 0.848 191 N CB 0.241 38.744 38.487 0.027 0.000 2.112 191 N HN 0.055 nan 8.380 nan 0.000 0.527 192 A N 0.915 123.745 122.820 0.016 0.000 2.555 192 A HA 0.345 4.671 4.320 0.010 0.000 0.233 192 A C 0.123 177.697 177.584 -0.017 0.000 1.060 192 A CA 0.457 52.494 52.037 -0.001 0.000 0.759 192 A CB -0.453 18.601 19.000 0.091 0.000 0.995 192 A HN 0.424 nan 8.150 nan 0.000 0.506 193 I N 2.221 122.772 120.570 -0.030 0.000 2.339 193 I HA 0.186 4.362 4.170 0.010 0.000 0.290 193 I C 0.431 176.627 176.117 0.131 0.000 0.994 193 I CA -0.439 60.833 61.300 -0.046 0.000 1.191 193 I CB 1.512 39.477 38.000 -0.059 0.000 1.343 193 I HN 0.707 nan 8.210 nan 0.000 0.458 194 N N 4.157 122.932 118.700 0.125 0.000 2.388 194 N HA 0.076 4.822 4.740 0.010 0.000 0.176 194 N C -0.008 175.642 175.510 0.234 0.000 1.062 194 N CA 0.477 53.683 53.050 0.260 0.000 0.895 194 N CB 0.668 39.289 38.487 0.222 0.000 1.018 194 N HN 0.631 nan 8.380 nan 0.000 0.456 195 E N -0.170 120.094 120.200 0.106 0.000 2.363 195 E HA 0.397 4.753 4.350 0.010 0.000 0.281 195 E C -1.706 174.912 176.600 0.029 0.000 0.953 195 E CA -0.416 56.023 56.400 0.065 0.000 0.778 195 E CB 1.495 31.201 29.700 0.012 0.000 1.220 195 E HN -0.112 nan 8.360 nan 0.000 0.431 196 L N 3.111 124.347 121.223 0.023 0.000 2.362 196 L HA 0.667 5.014 4.340 0.010 0.000 0.271 196 L C -0.598 176.265 176.870 -0.012 0.000 1.002 196 L CA -0.984 53.841 54.840 -0.025 0.000 0.818 196 L CB 1.661 43.683 42.059 -0.062 0.000 1.298 196 L HN 0.299 nan 8.230 nan 0.000 0.420 197 K N 2.510 122.890 120.400 -0.033 0.000 2.501 197 K HA 0.523 4.849 4.320 0.010 0.000 0.252 197 K C -1.336 175.321 176.600 0.095 0.000 0.934 197 K CA -0.554 55.799 56.287 0.110 0.000 0.797 197 K CB 2.652 35.272 32.500 0.200 0.000 1.270 197 K HN 0.191 nan 8.250 nan 0.000 0.431 198 F N 1.212 121.332 119.950 0.284 0.000 2.397 198 F HA 0.212 4.747 4.527 0.013 0.000 0.331 198 F C 1.434 177.263 175.800 0.049 0.000 1.090 198 F CA -0.420 57.712 58.000 0.221 0.000 1.065 198 F CB 0.720 39.807 39.000 0.145 0.000 1.184 198 F HN 0.393 nan 8.300 nan 0.000 0.499 199 H N 5.280 124.237 119.070 -0.188 0.000 2.897 199 H HA 0.035 4.598 4.556 0.012 0.000 0.347 199 H C -1.631 173.522 175.328 -0.292 0.000 1.068 199 H CA -0.981 54.548 56.048 -0.865 0.000 1.426 199 H CB 1.500 30.970 29.762 -0.486 0.000 1.410 199 H HN 0.324 nan 8.280 nan 0.000 0.597 200 P HA -0.027 nan 4.420 nan 0.000 0.229 200 P C 0.776 178.153 177.300 0.129 0.000 1.160 200 P CA 0.882 63.958 63.100 -0.040 0.000 0.777 200 P CB 0.575 32.197 31.700 -0.128 0.000 0.814 201 R N -1.051 119.627 120.500 0.298 0.000 2.394 201 R HA 0.175 4.521 4.340 0.010 0.000 0.220 201 R C 0.093 176.500 176.300 0.179 0.000 0.887 201 R CA 0.149 56.400 56.100 0.252 0.000 1.034 201 R CB 0.396 30.833 30.300 0.227 0.000 1.179 201 R HN 0.110 nan 8.270 nan 0.000 0.561 202 D N 1.656 122.151 120.400 0.158 0.000 2.440 202 D HA 0.181 4.827 4.640 0.010 0.000 0.252 202 D C -1.884 174.413 176.300 -0.006 0.000 1.180 202 D CA -2.164 51.813 54.000 -0.038 0.000 0.894 202 D CB 2.117 42.757 40.800 -0.267 0.000 1.111 202 D HN -0.147 nan 8.370 nan 0.000 0.544 203 P HA -0.040 nan 4.420 nan 0.000 0.230 203 P C 0.532 177.734 177.300 -0.162 0.000 1.158 203 P CA 0.396 63.282 63.100 -0.356 0.000 0.769 203 P CB 0.588 31.681 31.700 -1.011 0.000 0.807 204 N N -0.177 118.521 118.700 -0.002 0.000 2.422 204 N HA 0.059 4.805 4.740 0.010 0.000 0.181 204 N C 0.667 176.274 175.510 0.161 0.000 1.080 204 N CA 0.378 53.481 53.050 0.089 0.000 0.893 204 N CB 0.159 38.702 38.487 0.094 0.000 0.973 204 N HN 0.292 nan 8.380 nan 0.000 0.456 205 L N 1.851 123.185 121.223 0.185 0.000 2.255 205 L HA 0.341 4.687 4.340 0.010 0.000 0.289 205 L C -0.649 176.365 176.870 0.240 0.000 1.046 205 L CA -0.669 54.270 54.840 0.165 0.000 0.816 205 L CB 1.151 43.265 42.059 0.092 0.000 1.197 205 L HN -0.096 nan 8.230 nan 0.000 0.427 206 L N 5.049 126.338 121.223 0.111 0.000 2.325 206 L HA 0.541 4.888 4.340 0.010 0.000 0.281 206 L C -0.903 176.023 176.870 0.094 0.000 1.004 206 L CA -0.436 54.307 54.840 -0.160 0.000 0.823 206 L CB 1.674 43.517 42.059 -0.361 0.000 1.236 206 L HN 0.423 nan 8.230 nan 0.000 0.415 207 L N 4.921 126.191 121.223 0.078 0.000 2.289 207 L HA 0.746 5.092 4.340 0.010 0.000 0.285 207 L C -0.263 176.654 176.870 0.078 0.000 1.049 207 L CA 0.309 55.192 54.840 0.072 0.000 0.804 207 L CB 1.537 43.524 42.059 -0.119 0.000 1.195 207 L HN 0.830 nan 8.230 nan 0.000 0.428 208 S N 4.294 120.119 115.700 0.208 0.000 2.513 208 S HA 0.851 5.327 4.470 0.010 0.000 0.299 208 S C -0.586 174.084 174.600 0.116 0.000 1.087 208 S CA -0.509 57.814 58.200 0.204 0.000 1.012 208 S CB 1.657 65.141 63.200 0.473 0.000 1.044 208 S HN 0.889 nan 8.310 nan 0.000 0.485 209 V N -0.525 119.370 119.914 -0.032 0.000 2.680 209 V HA 0.948 5.074 4.120 0.010 0.000 0.309 209 V C -0.285 175.699 176.094 -0.184 0.000 1.052 209 V CA -0.434 61.824 62.300 -0.071 0.000 0.908 209 V CB 1.302 33.090 31.823 -0.057 0.000 1.001 209 V HN 1.056 nan 8.190 nan 0.000 0.431 210 S N 2.358 117.953 115.700 -0.174 0.000 2.599 210 S HA 0.455 4.931 4.470 0.010 0.000 0.294 210 S C 0.633 175.216 174.600 -0.029 0.000 1.094 210 S CA -0.323 57.756 58.200 -0.202 0.000 0.931 210 S CB 2.092 65.076 63.200 -0.360 0.000 1.093 210 S HN 1.100 nan 8.310 nan 0.000 0.488 211 K N 0.907 121.306 120.400 -0.002 0.000 2.360 211 K HA -0.113 4.213 4.320 0.010 0.000 0.201 211 K C 0.712 177.371 176.600 0.097 0.000 1.046 211 K CA 2.020 58.337 56.287 0.050 0.000 0.945 211 K CB -0.245 32.285 32.500 0.050 0.000 0.750 211 K HN 0.707 nan 8.250 nan 0.000 0.464 212 D N -0.957 119.473 120.400 0.051 0.000 2.336 212 D HA -0.121 4.525 4.640 0.010 0.000 0.229 212 D C -0.299 175.964 176.300 -0.062 0.000 1.061 212 D CA 0.519 54.483 54.000 -0.059 0.000 0.875 212 D CB -0.465 40.327 40.800 -0.012 0.000 0.904 212 D HN 0.577 nan 8.370 nan 0.000 0.525 213 H N -2.831 116.252 119.070 0.022 0.000 3.628 213 H HA -0.116 4.446 4.556 0.010 0.000 0.173 213 H C 0.248 175.636 175.328 0.099 0.000 0.941 213 H CA 0.131 56.207 56.048 0.047 0.000 1.224 213 H CB -1.556 28.236 29.762 0.051 0.000 0.992 213 H HN 0.397 nan 8.280 nan 0.000 0.383 214 A N 0.882 123.822 122.820 0.201 0.000 2.330 214 A HA 0.714 5.040 4.320 0.010 0.000 0.329 214 A C -0.309 177.372 177.584 0.162 0.000 1.135 214 A CA -0.630 51.506 52.037 0.166 0.000 0.817 214 A CB 1.298 20.374 19.000 0.126 0.000 1.269 214 A HN 0.099 nan 8.150 nan 0.000 0.469 215 L N 0.544 121.823 121.223 0.093 0.000 2.334 215 L HA 0.694 5.040 4.340 0.010 0.000 0.272 215 L C 0.418 177.382 176.870 0.157 0.000 1.020 215 L CA -0.052 54.848 54.840 0.100 0.000 0.812 215 L CB 1.501 43.474 42.059 -0.143 0.000 1.264 215 L HN 0.762 nan 8.230 nan 0.000 0.439 216 R N 1.449 122.039 120.500 0.151 0.000 2.628 216 R HA 0.672 5.018 4.340 0.010 0.000 0.288 216 R C -1.647 174.554 176.300 -0.165 0.000 0.980 216 R CA -0.926 55.074 56.100 -0.167 0.000 0.891 216 R CB 2.298 32.264 30.300 -0.558 0.000 1.188 216 R HN 0.330 nan 8.270 nan 0.000 0.450 217 L N 2.665 123.756 121.223 -0.221 0.000 2.296 217 L HA 0.557 4.903 4.340 0.010 0.000 0.286 217 L C -1.655 175.024 176.870 -0.319 0.000 1.023 217 L CA -0.248 54.541 54.840 -0.085 0.000 0.812 217 L CB 0.807 42.957 42.059 0.152 0.000 1.223 217 L HN 0.549 nan 8.230 nan 0.000 0.421 218 W N 3.637 124.864 121.300 -0.121 0.000 2.689 218 W HA 0.476 5.141 4.660 0.008 0.000 0.340 218 W C -0.144 176.225 176.519 -0.250 0.000 1.060 218 W CA -0.523 56.664 57.345 -0.263 0.000 1.218 218 W CB 1.223 30.422 29.460 -0.436 0.000 1.410 218 W HN 0.456 nan 8.180 nan 0.000 0.528 219 N N 3.745 122.400 118.700 -0.075 0.000 2.501 219 N HA 0.172 4.918 4.740 0.010 0.000 0.245 219 N C 0.198 175.626 175.510 -0.136 0.000 0.974 219 N CA -0.432 52.513 53.050 -0.175 0.000 0.941 219 N CB 0.825 39.075 38.487 -0.395 0.000 1.122 219 N HN 0.619 nan 8.380 nan 0.000 0.507 220 I N 0.862 121.402 120.570 -0.049 0.000 3.735 220 I HA 0.147 4.323 4.170 0.010 0.000 0.310 220 I C 1.398 177.557 176.117 0.069 0.000 1.270 220 I CA 0.163 61.489 61.300 0.043 0.000 1.207 220 I CB 0.292 38.374 38.000 0.137 0.000 1.013 220 I HN 0.371 nan 8.210 nan 0.000 0.452 221 Q N 2.223 122.021 119.800 -0.004 0.000 2.165 221 Q HA -0.072 4.275 4.340 0.010 0.000 0.197 221 Q C 2.001 178.004 176.000 0.004 0.000 0.952 221 Q CA 2.356 58.171 55.803 0.020 0.000 0.848 221 Q CB -0.091 28.687 28.738 0.067 0.000 0.931 221 Q HN 0.610 nan 8.270 nan 0.000 0.470 222 T N -3.126 111.386 114.554 -0.070 0.000 3.069 222 T HA 0.188 4.545 4.350 0.010 0.000 0.252 222 T C -0.382 174.332 174.700 0.024 0.000 1.053 222 T CA 0.246 62.323 62.100 -0.038 0.000 0.964 222 T CB 0.105 68.909 68.868 -0.107 0.000 1.005 222 T HN 0.278 nan 8.240 nan 0.000 0.532 223 D N 2.097 122.531 120.400 0.058 0.000 2.716 223 D HA -0.114 4.532 4.640 0.010 0.000 0.239 223 D C -0.195 176.189 176.300 0.140 0.000 1.125 223 D CA 1.404 55.537 54.000 0.222 0.000 0.681 223 D CB -1.968 38.982 40.800 0.250 0.000 1.070 223 D HN 0.771 nan 8.370 nan 0.000 0.432 224 T N -2.276 112.248 114.554 -0.050 0.000 2.856 224 T HA 0.569 4.925 4.350 0.010 0.000 0.283 224 T C 0.027 174.665 174.700 -0.103 0.000 1.008 224 T CA -1.137 60.850 62.100 -0.189 0.000 0.997 224 T CB 2.570 70.984 68.868 -0.757 0.000 0.992 224 T HN 0.072 nan 8.240 nan 0.000 0.454 225 L N 4.328 125.496 121.223 -0.092 0.000 2.342 225 L HA 0.351 4.698 4.340 0.010 0.000 0.285 225 L C 0.931 177.679 176.870 -0.202 0.000 1.095 225 L CA 0.019 54.625 54.840 -0.389 0.000 0.843 225 L CB 0.105 41.848 42.059 -0.527 0.000 1.201 225 L HN 0.715 nan 8.230 nan 0.000 0.445 226 V N 4.635 124.411 119.914 -0.230 0.000 2.407 226 V HA 0.296 4.422 4.120 0.010 0.000 0.245 226 V C 0.971 176.983 176.094 -0.136 0.000 1.041 226 V CA 1.134 63.407 62.300 -0.047 0.000 1.040 226 V CB -0.818 30.967 31.823 -0.064 0.000 0.671 226 V HN 0.902 nan 8.190 nan 0.000 0.455 227 A N -0.706 121.928 122.820 -0.309 0.000 2.604 227 A HA 0.770 5.096 4.320 0.010 0.000 0.295 227 A C -1.443 175.780 177.584 -0.601 0.000 1.067 227 A CA -0.468 51.276 52.037 -0.489 0.000 0.683 227 A CB 1.368 19.990 19.000 -0.630 0.000 1.281 227 A HN 0.140 nan 8.150 nan 0.000 0.407 228 I N 0.799 120.979 120.570 -0.649 0.000 2.465 228 I HA 0.479 4.655 4.170 0.010 0.000 0.291 228 I C -1.409 174.336 176.117 -0.621 0.000 1.014 228 I CA -0.241 60.765 61.300 -0.489 0.000 1.093 228 I CB 1.744 39.552 38.000 -0.320 0.000 1.267 228 I HN 0.522 nan 8.210 nan 0.000 0.431 229 F N 4.596 124.327 119.950 -0.366 0.000 2.347 229 F HA 0.746 5.278 4.527 0.009 0.000 0.366 229 F C 0.770 176.332 175.800 -0.397 0.000 1.107 229 F CA -0.263 57.355 58.000 -0.635 0.000 1.058 229 F CB 1.481 39.688 39.000 -1.321 0.000 1.236 229 F HN 0.565 nan 8.300 nan 0.000 0.456 230 G N 0.634 109.472 108.800 0.063 0.000 2.604 230 G HA2 0.622 4.588 3.960 0.010 0.000 0.242 230 G HA3 0.622 4.588 3.960 0.010 0.000 0.242 230 G C -0.365 174.587 174.900 0.087 0.000 1.208 230 G CA -0.116 45.070 45.100 0.143 0.000 0.912 230 G HN 1.089 nan 8.290 nan 0.000 0.502 231 G N -2.332 106.343 108.800 -0.207 0.000 2.712 231 G HA2 0.167 4.134 3.960 0.010 0.000 0.683 231 G HA3 0.167 4.134 3.960 0.010 0.000 0.683 231 G C 0.802 175.537 174.900 -0.275 0.000 1.320 231 G CA 0.390 45.129 45.100 -0.601 0.000 0.847 231 G HN 1.711 nan 8.290 nan 0.000 0.553 232 V N 0.228 119.972 119.914 -0.284 0.000 2.809 232 V HA 0.018 4.144 4.120 0.010 0.000 0.256 232 V C 2.177 178.202 176.094 -0.114 0.000 1.080 232 V CA 2.778 64.994 62.300 -0.140 0.000 1.102 232 V CB -0.198 31.564 31.823 -0.101 0.000 0.705 232 V HN 0.657 nan 8.190 nan 0.000 0.475 233 E N 0.211 120.306 120.200 -0.174 0.000 2.479 233 E HA 0.184 4.540 4.350 0.010 0.000 0.193 233 E C 1.072 177.609 176.600 -0.105 0.000 1.049 233 E CA 0.545 56.873 56.400 -0.120 0.000 0.870 233 E CB 0.201 29.870 29.700 -0.052 0.000 0.944 233 E HN 0.639 nan 8.360 nan 0.000 0.492 234 G N 0.127 108.918 108.800 -0.015 0.000 2.494 234 G HA2 0.039 4.005 3.960 0.010 0.000 0.270 234 G HA3 0.039 4.005 3.960 0.010 0.000 0.270 234 G C 0.021 174.937 174.900 0.028 0.000 1.423 234 G CA -0.521 44.680 45.100 0.168 0.000 1.055 234 G HN 0.126 nan 8.290 nan 0.000 0.536 235 H N -0.253 118.930 119.070 0.189 0.000 2.897 235 H HA 0.104 4.666 4.556 0.010 0.000 0.347 235 H C 0.915 176.208 175.328 -0.058 0.000 1.068 235 H CA 0.611 56.689 56.048 0.050 0.000 1.426 235 H CB 1.070 30.869 29.762 0.061 0.000 1.410 235 H HN 0.387 nan 8.280 nan 0.000 0.597 236 R N 1.155 121.623 120.500 -0.054 0.000 2.393 236 R HA 0.093 4.439 4.340 0.010 0.000 0.244 236 R C -0.149 175.802 176.300 -0.582 0.000 0.920 236 R CA 0.024 56.002 56.100 -0.204 0.000 1.076 236 R CB 0.644 30.870 30.300 -0.122 0.000 1.119 236 R HN 0.555 nan 8.270 nan 0.000 0.524 237 D N 0.175 120.138 120.400 -0.728 0.000 2.759 237 D HA 0.089 4.736 4.640 0.010 0.000 0.321 237 D C -0.996 174.970 176.300 -0.557 0.000 1.267 237 D CA -0.657 52.846 54.000 -0.829 0.000 0.933 237 D CB 1.187 41.741 40.800 -0.410 0.000 1.431 237 D HN -0.124 nan 8.370 nan 0.000 0.504 238 E N 0.254 120.279 120.200 -0.293 0.000 2.653 238 E HA 0.098 4.454 4.350 0.010 0.000 0.264 238 E C -0.200 176.254 176.600 -0.243 0.000 0.949 238 E CA 0.306 56.618 56.400 -0.147 0.000 0.953 238 E CB 0.673 30.246 29.700 -0.212 0.000 0.925 238 E HN 0.091 nan 8.360 nan 0.000 0.475 239 V N 5.079 124.885 119.914 -0.180 0.000 2.498 239 V HA 0.033 4.159 4.120 0.010 0.000 0.279 239 V C 1.138 177.130 176.094 -0.170 0.000 1.048 239 V CA -0.033 62.092 62.300 -0.292 0.000 0.967 239 V CB 0.940 32.624 31.823 -0.232 0.000 0.988 239 V HN 0.637 nan 8.190 nan 0.000 0.473 240 L N 2.724 123.845 121.223 -0.171 0.000 2.537 240 L HA 0.329 4.676 4.340 0.010 0.000 0.224 240 L C 0.914 177.753 176.870 -0.052 0.000 1.065 240 L CA 0.627 55.433 54.840 -0.056 0.000 0.860 240 L CB 0.773 42.798 42.059 -0.057 0.000 1.086 240 L HN 0.728 nan 8.230 nan 0.000 0.482 241 S N -1.035 114.614 115.700 -0.086 0.000 2.588 241 S HA 0.848 5.324 4.470 0.010 0.000 0.269 241 S C -1.680 172.887 174.600 -0.054 0.000 1.157 241 S CA 0.024 58.175 58.200 -0.080 0.000 0.824 241 S CB 2.050 65.180 63.200 -0.118 0.000 1.126 241 S HN 0.131 nan 8.310 nan 0.000 0.464 242 A N 1.580 124.372 122.820 -0.046 0.000 2.586 242 A HA 0.783 5.110 4.320 0.010 0.000 0.290 242 A C -2.007 175.571 177.584 -0.010 0.000 1.086 242 A CA -0.483 51.539 52.037 -0.024 0.000 0.665 242 A CB 1.723 20.686 19.000 -0.062 0.000 1.279 242 A HN 0.774 nan 8.150 nan 0.000 0.423 243 D N -1.165 119.261 120.400 0.042 0.000 2.927 243 D HA 0.557 5.203 4.640 0.010 0.000 0.219 243 D C -1.714 174.764 176.300 0.296 0.000 1.248 243 D CA -0.102 54.000 54.000 0.169 0.000 0.861 243 D CB 0.935 41.870 40.800 0.226 0.000 1.677 243 D HN 0.366 nan 8.370 nan 0.000 0.511 244 Y N 1.653 122.080 120.300 0.212 0.000 2.304 244 Y HA 0.194 4.750 4.550 0.012 0.000 0.327 244 Y C 1.248 177.132 175.900 -0.026 0.000 1.209 244 Y CA -0.347 57.798 58.100 0.075 0.000 1.299 244 Y CB 0.613 39.023 38.460 -0.083 0.000 1.249 244 Y HN 0.361 nan 8.280 nan 0.000 0.519 245 D N 1.312 121.477 120.400 -0.392 0.000 2.393 245 D HA -0.078 4.568 4.640 0.010 0.000 0.246 245 D C 1.130 177.250 176.300 -0.300 0.000 1.275 245 D CA -0.376 53.147 54.000 -0.796 0.000 0.979 245 D CB 0.609 40.621 40.800 -1.313 0.000 1.101 245 D HN 0.504 nan 8.370 nan 0.000 0.505 246 L N -0.434 120.642 121.223 -0.244 0.000 2.042 246 L HA -0.116 4.230 4.340 0.010 0.000 0.210 246 L C 1.983 178.771 176.870 -0.138 0.000 1.076 246 L CA 1.638 56.398 54.840 -0.134 0.000 0.749 246 L CB -0.698 41.302 42.059 -0.098 0.000 0.893 246 L HN 0.518 nan 8.230 nan 0.000 0.432 247 L N -0.836 120.292 121.223 -0.158 0.000 2.558 247 L HA 0.243 4.589 4.340 0.010 0.000 0.225 247 L C 1.434 178.224 176.870 -0.134 0.000 1.128 247 L CA 0.484 55.263 54.840 -0.102 0.000 0.868 247 L CB -0.661 41.355 42.059 -0.073 0.000 1.006 247 L HN 0.493 nan 8.230 nan 0.000 0.454 248 G N 0.705 109.350 108.800 -0.260 0.000 2.221 248 G HA2 -0.285 3.681 3.960 0.010 0.000 0.265 248 G HA3 -0.285 3.681 3.960 0.010 0.000 0.265 248 G C 0.588 175.482 174.900 -0.010 0.000 1.041 248 G CA 0.511 45.368 45.100 -0.405 0.000 0.807 248 G HN 0.520 nan 8.290 nan 0.000 0.502 249 E N -0.453 119.729 120.200 -0.029 0.000 2.400 249 E HA 0.101 4.457 4.350 0.010 0.000 0.195 249 E C 1.246 177.879 176.600 0.055 0.000 1.012 249 E CA 1.114 57.535 56.400 0.036 0.000 0.875 249 E CB 0.186 29.875 29.700 -0.018 0.000 0.859 249 E HN 0.817 nan 8.360 nan 0.000 0.498 250 K N 0.111 120.510 120.400 -0.001 0.000 2.555 250 K HA 0.541 4.867 4.320 0.010 0.000 0.279 250 K C -1.196 175.482 176.600 0.131 0.000 0.986 250 K CA -0.728 55.605 56.287 0.075 0.000 0.880 250 K CB 1.736 34.266 32.500 0.050 0.000 1.474 250 K HN -0.165 nan 8.250 nan 0.000 0.433 251 I N 1.158 121.875 120.570 0.245 0.000 2.608 251 I HA 0.360 4.536 4.170 0.010 0.000 0.295 251 I C -1.112 175.281 176.117 0.460 0.000 1.049 251 I CA -1.143 60.306 61.300 0.248 0.000 1.063 251 I CB 2.217 40.159 38.000 -0.096 0.000 1.248 251 I HN 0.625 nan 8.210 nan 0.000 0.424 252 M N 5.701 125.568 119.600 0.445 0.000 2.294 252 M HA 0.468 4.955 4.480 0.010 0.000 0.335 252 M C -0.477 175.942 176.300 0.198 0.000 1.079 252 M CA -0.085 55.347 55.300 0.220 0.000 0.982 252 M CB 1.468 33.936 32.600 -0.219 0.000 1.651 252 M HN 0.609 nan 8.290 nan 0.000 0.437 253 S N 3.765 119.656 115.700 0.318 0.000 2.607 253 S HA 0.970 5.446 4.470 0.010 0.000 0.303 253 S C -0.640 174.148 174.600 0.314 0.000 1.086 253 S CA -0.694 57.688 58.200 0.304 0.000 0.995 253 S CB 1.185 64.688 63.200 0.505 0.000 1.084 253 S HN 1.178 nan 8.310 nan 0.000 0.507 254 C N -0.880 118.492 119.300 0.119 0.000 3.173 254 C HA 1.064 5.530 4.460 0.010 0.000 0.310 254 C C 0.401 175.293 174.990 -0.163 0.000 1.306 254 C CA 0.201 59.275 59.018 0.094 0.000 1.426 254 C CB 0.858 28.659 27.740 0.101 0.000 1.800 254 C HN 1.504 nan 8.230 nan 0.000 0.470 255 G N 0.547 109.271 108.800 -0.126 0.000 2.588 255 G HA2 0.405 4.371 3.960 0.010 0.000 0.281 255 G HA3 0.405 4.371 3.960 0.010 0.000 0.281 255 G C -0.143 174.649 174.900 -0.180 0.000 1.223 255 G CA -0.373 44.583 45.100 -0.240 0.000 0.871 255 G HN 0.736 nan 8.290 nan 0.000 0.492 256 M N 1.205 120.590 119.600 -0.358 0.000 2.562 256 M HA 0.068 4.554 4.480 0.010 0.000 0.257 256 M C 1.568 177.801 176.300 -0.111 0.000 1.099 256 M CA 1.176 56.153 55.300 -0.538 0.000 1.099 256 M CB -0.090 31.933 32.600 -0.962 0.000 1.427 256 M HN 0.588 nan 8.290 nan 0.000 0.489 257 D N -1.408 118.950 120.400 -0.070 0.000 2.336 257 D HA -0.107 4.539 4.640 0.010 0.000 0.229 257 D C 0.216 176.531 176.300 0.024 0.000 1.061 257 D CA 0.350 54.309 54.000 -0.068 0.000 0.875 257 D CB -0.826 39.931 40.800 -0.071 0.000 0.904 257 D HN 0.564 nan 8.370 nan 0.000 0.525 258 H N -1.719 117.365 119.070 0.024 0.000 3.641 258 H HA -0.180 4.382 4.556 0.010 0.000 0.193 258 H C -0.083 175.265 175.328 0.034 0.000 1.013 258 H CA 0.533 56.607 56.048 0.042 0.000 1.212 258 H CB -1.818 27.957 29.762 0.022 0.000 1.089 258 H HN 0.409 nan 8.280 nan 0.000 0.339 259 S N 0.667 116.465 115.700 0.163 0.000 2.608 259 S HA 0.700 5.176 4.470 0.010 0.000 0.291 259 S C -0.197 174.511 174.600 0.180 0.000 1.146 259 S CA -0.998 57.258 58.200 0.093 0.000 1.043 259 S CB 2.650 65.845 63.200 -0.009 0.000 1.037 259 S HN 0.253 nan 8.310 nan 0.000 0.520 260 L N 1.872 123.157 121.223 0.103 0.000 2.333 260 L HA 0.601 4.947 4.340 0.010 0.000 0.280 260 L C -0.140 176.803 176.870 0.121 0.000 1.004 260 L CA -0.334 54.632 54.840 0.210 0.000 0.820 260 L CB 1.815 44.067 42.059 0.321 0.000 1.247 260 L HN 0.722 nan 8.230 nan 0.000 0.416 261 K N 3.223 123.690 120.400 0.113 0.000 2.371 261 K HA 0.640 4.966 4.320 0.010 0.000 0.251 261 K C -1.490 175.035 176.600 -0.126 0.000 0.934 261 K CA -0.918 55.280 56.287 -0.149 0.000 0.798 261 K CB 2.885 35.099 32.500 -0.476 0.000 1.204 261 K HN 0.242 nan 8.250 nan 0.000 0.427 262 L N 2.429 123.550 121.223 -0.170 0.000 2.317 262 L HA 0.551 4.897 4.340 0.010 0.000 0.281 262 L C -1.905 174.844 176.870 -0.202 0.000 1.024 262 L CA -0.075 54.779 54.840 0.024 0.000 0.810 262 L CB 0.592 42.792 42.059 0.234 0.000 1.240 262 L HN 0.557 nan 8.230 nan 0.000 0.427 263 W N 5.064 126.445 121.300 0.135 0.000 2.554 263 W HA 0.589 5.256 4.660 0.012 0.000 0.324 263 W C -0.319 176.267 176.519 0.112 0.000 1.018 263 W CA -0.646 56.763 57.345 0.106 0.000 1.243 263 W CB 1.043 30.454 29.460 -0.082 0.000 1.345 263 W HN 0.309 nan 8.180 nan 0.000 0.441 264 R N 3.647 124.355 120.500 0.346 0.000 2.340 264 R HA 0.340 4.686 4.340 0.010 0.000 0.300 264 R C 1.004 177.474 176.300 0.283 0.000 1.069 264 R CA -0.352 55.900 56.100 0.253 0.000 0.984 264 R CB 0.893 31.307 30.300 0.190 0.000 1.003 264 R HN 0.733 nan 8.270 nan 0.000 0.459 265 I N -0.355 120.360 120.570 0.241 0.000 3.974 265 I HA 0.142 4.318 4.170 0.010 0.000 0.334 265 I C 0.396 176.636 176.117 0.205 0.000 1.437 265 I CA -0.380 61.078 61.300 0.263 0.000 1.113 265 I CB 0.134 38.318 38.000 0.306 0.000 1.063 265 I HN 0.436 nan 8.210 nan 0.000 0.400 266 N N 1.429 120.225 118.700 0.161 0.000 2.238 266 N HA 0.033 4.780 4.740 0.010 0.000 0.222 266 N C 0.295 175.869 175.510 0.107 0.000 1.133 266 N CA 0.014 53.139 53.050 0.124 0.000 0.854 266 N CB -0.223 38.320 38.487 0.093 0.000 1.041 266 N HN 0.439 nan 8.380 nan 0.000 0.510 267 S N -0.134 115.639 115.700 0.123 0.000 2.576 267 S HA 0.059 4.535 4.470 0.010 0.000 0.272 267 S C 1.211 175.862 174.600 0.086 0.000 1.352 267 S CA -0.637 57.625 58.200 0.103 0.000 1.021 267 S CB 1.892 65.163 63.200 0.118 0.000 0.887 267 S HN 0.225 nan 8.310 nan 0.000 0.542 268 K N 1.619 122.059 120.400 0.067 0.000 2.044 268 K HA -0.232 4.094 4.320 0.010 0.000 0.210 268 K C 2.266 178.899 176.600 0.055 0.000 1.049 268 K CA 1.752 58.072 56.287 0.055 0.000 0.927 268 K CB -0.426 32.099 32.500 0.042 0.000 0.713 268 K HN 0.814 nan 8.250 nan 0.000 0.443 269 R N -0.154 120.378 120.500 0.053 0.000 2.080 269 R HA -0.120 4.226 4.340 0.010 0.000 0.236 269 R C 2.388 178.718 176.300 0.051 0.000 1.137 269 R CA 1.805 57.929 56.100 0.040 0.000 0.943 269 R CB -0.136 30.185 30.300 0.035 0.000 0.846 269 R HN 0.192 nan 8.270 nan 0.000 0.431 270 M N -0.031 119.617 119.600 0.081 0.000 2.200 270 M HA -0.104 4.382 4.480 0.010 0.000 0.265 270 M C 2.230 178.595 176.300 0.108 0.000 1.066 270 M CA 1.512 56.873 55.300 0.103 0.000 1.127 270 M CB -0.497 32.202 32.600 0.165 0.000 1.379 270 M HN 0.284 nan 8.290 nan 0.000 0.420 271 M N -0.715 118.946 119.600 0.102 0.000 2.254 271 M HA -0.180 4.306 4.480 0.010 0.000 0.265 271 M C 1.768 178.125 176.300 0.094 0.000 1.066 271 M CA 1.308 56.668 55.300 0.100 0.000 1.123 271 M CB -0.690 31.962 32.600 0.086 0.000 1.388 271 M HN 0.261 nan 8.290 nan 0.000 0.425 272 N N 0.993 119.740 118.700 0.079 0.000 2.120 272 N HA -0.097 4.649 4.740 0.010 0.000 0.188 272 N C 1.623 177.190 175.510 0.095 0.000 1.024 272 N CA 1.830 54.925 53.050 0.075 0.000 0.852 272 N CB -0.050 38.467 38.487 0.051 0.000 1.003 272 N HN 0.279 nan 8.380 nan 0.000 0.424 273 A N 0.455 123.327 122.820 0.086 0.000 1.902 273 A HA -0.076 4.250 4.320 0.010 0.000 0.217 273 A C 2.280 179.966 177.584 0.170 0.000 1.181 273 A CA 1.222 53.327 52.037 0.114 0.000 0.623 273 A CB -0.828 18.206 19.000 0.057 0.000 0.818 273 A HN 0.404 nan 8.150 nan 0.000 0.443 274 I N -0.407 120.242 120.570 0.131 0.000 2.163 274 I HA -0.296 3.880 4.170 0.010 0.000 0.243 274 I C 2.547 178.783 176.117 0.199 0.000 1.085 274 I CA 2.001 63.379 61.300 0.129 0.000 1.347 274 I CB -0.218 37.865 38.000 0.138 0.000 1.044 274 I HN 0.382 nan 8.210 nan 0.000 0.408 275 K N 0.719 121.236 120.400 0.196 0.000 2.057 275 K HA -0.190 4.136 4.320 0.010 0.000 0.206 275 K C 2.032 178.762 176.600 0.218 0.000 1.050 275 K CA 1.293 57.707 56.287 0.212 0.000 0.935 275 K CB 0.062 32.642 32.500 0.133 0.000 0.715 275 K HN 0.201 nan 8.250 nan 0.000 0.439 276 E N 0.617 120.944 120.200 0.212 0.000 2.106 276 E HA -0.141 4.215 4.350 0.010 0.000 0.192 276 E C 2.075 178.855 176.600 0.301 0.000 0.984 276 E CA 1.411 57.979 56.400 0.280 0.000 0.806 276 E CB -0.174 29.706 29.700 0.300 0.000 0.750 276 E HN 0.462 nan 8.360 nan 0.000 0.458 277 S N 0.040 115.803 115.700 0.106 0.000 2.383 277 S HA -0.197 4.280 4.470 0.010 0.000 0.229 277 S C 2.069 176.480 174.600 -0.315 0.000 1.030 277 S CA 0.930 58.837 58.200 -0.490 0.000 1.002 277 S CB -0.700 62.140 63.200 -0.600 0.000 0.829 277 S HN 0.289 nan 8.310 nan 0.000 0.467 278 Y N 1.862 122.139 120.300 -0.038 0.000 2.373 278 Y HA 0.028 4.578 4.550 0.001 0.000 0.293 278 Y C 1.911 177.829 175.900 0.029 0.000 1.129 278 Y CA 1.077 59.170 58.100 -0.010 0.000 1.226 278 Y CB -0.059 38.400 38.460 -0.002 0.000 1.000 278 Y HN 0.283 nan 8.280 nan 0.000 0.549 279 D N -1.331 119.194 120.400 0.209 0.000 2.355 279 D HA -0.102 4.544 4.640 0.010 0.000 0.218 279 D C -0.405 175.997 176.300 0.171 0.000 1.004 279 D CA 0.449 54.552 54.000 0.171 0.000 0.880 279 D CB -0.284 40.616 40.800 0.167 0.000 0.911 279 D HN 0.210 nan 8.370 nan 0.000 0.528 280 Y N 1.704 122.022 120.300 0.029 0.000 2.336 280 Y HA 0.319 4.875 4.550 0.011 0.000 0.335 280 Y C -0.296 175.607 175.900 0.005 0.000 1.046 280 Y CA -0.635 57.486 58.100 0.036 0.000 1.198 280 Y CB 0.533 38.983 38.460 -0.016 0.000 1.182 280 Y HN -0.284 nan 8.280 nan 0.000 0.502 281 N N 8.472 126.820 118.700 -0.586 0.000 2.581 281 N HA 0.280 5.026 4.740 0.010 0.000 0.279 281 N C -2.448 172.699 175.510 -0.606 0.000 1.124 281 N CA -2.231 50.548 53.050 -0.451 0.000 0.833 281 N CB 1.869 40.241 38.487 -0.192 0.000 1.338 281 N HN 0.333 nan 8.380 nan 0.000 0.533 282 P HA -0.087 nan 4.420 nan 0.000 0.221 282 P C 0.373 177.569 177.300 -0.174 0.000 1.145 282 P CA 0.921 63.798 63.100 -0.373 0.000 0.795 282 P CB 0.480 32.131 31.700 -0.081 0.000 0.775 283 N N -0.045 118.570 118.700 -0.142 0.000 2.512 283 N HA -0.057 4.689 4.740 0.010 0.000 0.183 283 N C 1.160 176.624 175.510 -0.077 0.000 1.073 283 N CA 0.831 53.833 53.050 -0.081 0.000 0.911 283 N CB -0.034 38.419 38.487 -0.057 0.000 0.964 283 N HN 0.211 nan 8.380 nan 0.000 0.447 284 K N -0.289 120.045 120.400 -0.111 0.000 2.413 284 K HA 0.208 4.534 4.320 0.010 0.000 0.204 284 K C 0.337 176.897 176.600 -0.067 0.000 1.041 284 K CA 0.028 56.268 56.287 -0.078 0.000 1.082 284 K CB 1.197 33.653 32.500 -0.074 0.000 0.871 284 K HN 0.005 nan 8.250 nan 0.000 0.535 285 T N -1.148 113.358 114.554 -0.080 0.000 2.762 285 T HA 0.340 4.696 4.350 0.010 0.000 0.301 285 T C -0.311 174.388 174.700 -0.001 0.000 1.299 285 T CA -0.486 61.595 62.100 -0.031 0.000 1.005 285 T CB 1.139 69.996 68.868 -0.018 0.000 1.377 285 T HN 0.013 nan 8.240 nan 0.000 0.504 286 N N -0.432 118.289 118.700 0.035 0.000 2.368 286 N HA 0.178 4.925 4.740 0.010 0.000 0.178 286 N C 0.503 176.063 175.510 0.084 0.000 1.076 286 N CA -0.324 52.754 53.050 0.046 0.000 0.889 286 N CB 0.261 38.767 38.487 0.032 0.000 1.040 286 N HN 0.500 nan 8.380 nan 0.000 0.463 287 R N 2.376 122.947 120.500 0.118 0.000 2.643 287 R HA 0.242 4.588 4.340 0.010 0.000 0.270 287 R C -2.527 173.917 176.300 0.238 0.000 1.061 287 R CA -1.245 54.940 56.100 0.142 0.000 1.107 287 R CB -0.373 30.005 30.300 0.130 0.000 0.999 287 R HN -0.069 nan 8.270 nan 0.000 0.460 288 P HA 0.018 nan 4.420 nan 0.000 0.274 288 P C -0.999 176.262 177.300 -0.065 0.000 1.246 288 P CA -0.407 62.754 63.100 0.101 0.000 0.795 288 P CB 0.433 32.145 31.700 0.020 0.000 1.006 289 F N 2.051 121.708 119.950 -0.488 0.000 2.438 289 F HA 0.242 4.779 4.527 0.017 0.000 0.356 289 F C 0.185 175.781 175.800 -0.339 0.000 1.099 289 F CA -0.717 56.870 58.000 -0.688 0.000 1.185 289 F CB 0.153 38.507 39.000 -1.077 0.000 1.115 289 F HN 0.059 nan 8.300 nan 0.000 0.526 290 I N 5.551 125.502 120.570 -1.032 0.000 2.352 290 I HA 0.134 4.311 4.170 0.010 0.000 0.290 290 I C 0.373 176.064 176.117 -0.710 0.000 1.036 290 I CA -0.207 60.700 61.300 -0.655 0.000 1.336 290 I CB 0.466 38.173 38.000 -0.488 0.000 1.407 290 I HN 0.502 nan 8.210 nan 0.000 0.497 291 S N 6.058 121.534 115.700 -0.373 0.000 2.601 291 S HA 0.251 4.727 4.470 0.010 0.000 0.271 291 S C 0.192 174.618 174.600 -0.290 0.000 1.305 291 S CA -0.773 57.263 58.200 -0.274 0.000 1.022 291 S CB 0.869 63.921 63.200 -0.247 0.000 0.940 291 S HN 0.409 nan 8.310 nan 0.000 0.525 292 Q N 1.641 121.276 119.800 -0.275 0.000 2.313 292 Q HA 0.275 4.621 4.340 0.010 0.000 0.266 292 Q C -0.776 175.003 176.000 -0.369 0.000 0.989 292 Q CA -0.008 55.621 55.803 -0.290 0.000 0.890 292 Q CB 0.410 28.991 28.738 -0.262 0.000 1.200 292 Q HN 0.268 nan 8.270 nan 0.000 0.396 293 K N 2.570 122.754 120.400 -0.359 0.000 2.334 293 K HA 0.402 4.728 4.320 0.010 0.000 0.265 293 K C -0.486 175.811 176.600 -0.506 0.000 1.039 293 K CA -0.255 55.754 56.287 -0.464 0.000 0.920 293 K CB 0.802 33.002 32.500 -0.500 0.000 1.160 293 K HN 0.415 nan 8.250 nan 0.000 0.451 294 I N 4.037 124.345 120.570 -0.436 0.000 2.306 294 I HA 0.173 4.349 4.170 0.010 0.000 0.288 294 I C 0.579 176.736 176.117 0.067 0.000 1.036 294 I CA -0.118 61.077 61.300 -0.176 0.000 1.221 294 I CB 0.722 38.603 38.000 -0.197 0.000 1.385 294 I HN 0.721 nan 8.210 nan 0.000 0.472 295 H N 4.964 124.038 119.070 0.006 0.000 2.652 295 H HA 0.293 4.856 4.556 0.010 0.000 0.274 295 H C -0.846 174.082 175.328 -0.668 0.000 1.021 295 H CA 0.083 55.948 56.048 -0.305 0.000 1.187 295 H CB 0.615 30.067 29.762 -0.517 0.000 1.505 295 H HN 0.325 nan 8.280 nan 0.000 0.530 296 F N 1.926 122.105 119.950 0.382 0.000 2.579 296 F HA 0.301 4.834 4.527 0.010 0.000 0.325 296 F C -2.348 173.495 175.800 0.072 0.000 1.162 296 F CA -2.887 55.217 58.000 0.174 0.000 0.946 296 F CB 1.368 40.431 39.000 0.105 0.000 1.211 296 F HN -0.093 nan 8.300 nan 0.000 0.447 297 P HA 0.102 nan 4.420 nan 0.000 0.272 297 P C -0.057 177.145 177.300 -0.165 0.000 1.230 297 P CA -0.101 62.609 63.100 -0.651 0.000 0.788 297 P CB 1.351 32.377 31.700 -1.122 0.000 0.949 298 D N -0.474 119.872 120.400 -0.090 0.000 2.340 298 D HA 0.112 4.758 4.640 0.010 0.000 0.220 298 D C 0.092 176.482 176.300 0.149 0.000 1.039 298 D CA 0.962 55.003 54.000 0.068 0.000 0.866 298 D CB 0.080 40.957 40.800 0.129 0.000 0.913 298 D HN 0.294 nan 8.370 nan 0.000 0.523 299 F N -0.054 119.823 119.950 -0.121 0.000 2.746 299 F HA 0.315 4.848 4.527 0.010 0.000 0.311 299 F C -1.840 173.874 175.800 -0.143 0.000 1.135 299 F CA -0.786 57.169 58.000 -0.075 0.000 0.954 299 F CB 1.547 40.552 39.000 0.008 0.000 1.276 299 F HN -0.355 nan 8.300 nan 0.000 0.440 300 S N 2.701 117.732 115.700 -1.115 0.000 2.533 300 S HA 0.731 5.208 4.470 0.010 0.000 0.271 300 S C -1.625 172.395 174.600 -0.967 0.000 1.143 300 S CA -0.158 57.572 58.200 -0.784 0.000 0.891 300 S CB 1.843 64.757 63.200 -0.478 0.000 1.105 300 S HN 1.046 nan 8.310 nan 0.000 0.468 301 T N 2.449 116.676 114.554 -0.545 0.000 2.956 301 T HA 0.545 4.901 4.350 0.010 0.000 0.312 301 T C -0.588 173.964 174.700 -0.248 0.000 1.151 301 T CA -0.540 61.323 62.100 -0.395 0.000 1.024 301 T CB 1.226 69.899 68.868 -0.324 0.000 1.140 301 T HN 0.651 nan 8.240 nan 0.000 0.473 302 R N 2.169 122.548 120.500 -0.202 0.000 2.613 302 R HA 0.260 4.606 4.340 0.010 0.000 0.361 302 R C -0.264 175.952 176.300 -0.141 0.000 1.072 302 R CA -0.232 55.795 56.100 -0.121 0.000 1.089 302 R CB 0.426 30.681 30.300 -0.076 0.000 1.343 302 R HN 0.439 nan 8.270 nan 0.000 0.571 303 D N 0.121 120.383 120.400 -0.231 0.000 2.395 303 D HA 0.109 4.756 4.640 0.010 0.000 0.213 303 D C 1.310 177.410 176.300 -0.334 0.000 1.110 303 D CA 0.226 54.090 54.000 -0.228 0.000 0.835 303 D CB 0.697 41.379 40.800 -0.198 0.000 0.965 303 D HN 0.114 nan 8.370 nan 0.000 0.505 304 I N -0.050 120.235 120.570 -0.475 0.000 2.556 304 I HA 0.011 4.187 4.170 0.010 0.000 0.251 304 I C 0.891 176.594 176.117 -0.689 0.000 1.105 304 I CA 0.932 61.798 61.300 -0.723 0.000 1.436 304 I CB -0.349 36.957 38.000 -1.157 0.000 1.139 304 I HN 0.002 nan 8.210 nan 0.000 0.438 305 H N 0.718 119.672 119.070 -0.193 0.000 2.797 305 H HA 0.499 5.062 4.556 0.010 0.000 0.362 305 H C 0.105 175.341 175.328 -0.152 0.000 1.183 305 H CA -0.588 55.370 56.048 -0.151 0.000 1.197 305 H CB 2.078 31.765 29.762 -0.124 0.000 1.835 305 H HN -0.053 nan 8.280 nan 0.000 0.567 306 R N 0.743 121.204 120.500 -0.064 0.000 2.662 306 R HA 0.210 4.556 4.340 0.010 0.000 0.396 306 R C -0.050 175.964 176.300 -0.478 0.000 1.096 306 R CA -0.147 55.861 56.100 -0.154 0.000 1.081 306 R CB 0.413 30.667 30.300 -0.077 0.000 1.382 306 R HN 0.468 nan 8.270 nan 0.000 0.580 307 N N -0.355 117.940 118.700 -0.675 0.000 3.449 307 N HA 0.146 4.892 4.740 0.010 0.000 0.312 307 N C -1.091 174.115 175.510 -0.507 0.000 1.582 307 N CA -0.639 51.908 53.050 -0.838 0.000 0.850 307 N CB 0.740 38.981 38.487 -0.410 0.000 1.822 307 N HN -0.069 nan 8.380 nan 0.000 0.577 308 Y N 0.425 120.525 120.300 -0.334 0.000 2.702 308 Y HA 0.089 4.646 4.550 0.011 0.000 0.336 308 Y C 0.421 176.206 175.900 -0.192 0.000 1.235 308 Y CA -0.462 57.509 58.100 -0.214 0.000 1.492 308 Y CB 0.577 38.841 38.460 -0.325 0.000 1.308 308 Y HN -0.009 nan 8.280 nan 0.000 0.589 309 V N 4.006 123.926 119.914 0.009 0.000 2.347 309 V HA 0.043 4.169 4.120 0.010 0.000 0.280 309 V C 0.121 176.183 176.094 -0.052 0.000 1.021 309 V CA -0.517 61.735 62.300 -0.080 0.000 0.847 309 V CB 1.238 33.059 31.823 -0.004 0.000 0.990 309 V HN 0.857 nan 8.190 nan 0.000 0.444 310 D N 1.741 122.115 120.400 -0.044 0.000 2.469 310 D HA 0.150 4.796 4.640 0.010 0.000 0.213 310 D C 0.009 176.239 176.300 -0.117 0.000 1.135 310 D CA -0.062 53.923 54.000 -0.024 0.000 0.834 310 D CB 0.731 41.597 40.800 0.109 0.000 1.009 310 D HN 0.414 nan 8.370 nan 0.000 0.507 311 C N 0.449 119.676 119.300 -0.122 0.000 3.046 311 C HA 0.695 5.161 4.460 0.010 0.000 0.388 311 C C -1.654 173.247 174.990 -0.148 0.000 1.041 311 C CA -0.571 58.285 59.018 -0.269 0.000 1.241 311 C CB 0.833 28.267 27.740 -0.509 0.000 1.638 311 C HN 0.099 nan 8.230 nan 0.000 0.539 312 V N 5.647 125.468 119.914 -0.156 0.000 2.841 312 V HA 0.955 5.082 4.120 0.010 0.000 0.310 312 V C -1.069 175.024 176.094 -0.001 0.000 1.090 312 V CA -0.275 62.033 62.300 0.012 0.000 0.930 312 V CB 2.087 33.919 31.823 0.015 0.000 1.014 312 V HN 1.026 nan 8.190 nan 0.000 0.425 313 R N 4.153 124.713 120.500 0.100 0.000 2.584 313 R HA 0.490 4.836 4.340 0.010 0.000 0.276 313 R C -2.088 174.225 176.300 0.022 0.000 1.046 313 R CA -0.472 55.713 56.100 0.142 0.000 0.906 313 R CB 1.309 31.837 30.300 0.380 0.000 1.215 313 R HN 0.711 nan 8.270 nan 0.000 0.449 314 W N 4.588 125.920 121.300 0.053 0.000 2.218 314 W HA 0.336 5.002 4.660 0.011 0.000 0.326 314 W C -0.155 176.370 176.519 0.010 0.000 1.276 314 W CA -0.292 57.047 57.345 -0.010 0.000 1.210 314 W CB 0.695 30.150 29.460 -0.009 0.000 1.143 314 W HN 0.330 nan 8.180 nan 0.000 0.563 315 L N 5.014 126.368 121.223 0.219 0.000 2.408 315 L HA 0.590 4.936 4.340 0.010 0.000 0.257 315 L C 0.597 177.550 176.870 0.138 0.000 1.053 315 L CA 0.607 55.535 54.840 0.147 0.000 0.922 315 L CB 0.147 42.254 42.059 0.079 0.000 1.261 315 L HN 0.767 nan 8.230 nan 0.000 0.458 316 G N 3.301 112.182 108.800 0.135 0.000 2.565 316 G HA2 -0.350 3.616 3.960 0.010 0.000 0.295 316 G HA3 -0.350 3.616 3.960 0.010 0.000 0.295 316 G C 0.483 175.458 174.900 0.125 0.000 1.165 316 G CA 0.485 45.634 45.100 0.083 0.000 0.977 316 G HN 0.480 nan 8.290 nan 0.000 0.546 317 D N 1.141 121.602 120.400 0.102 0.000 2.349 317 D HA 0.305 4.952 4.640 0.010 0.000 0.214 317 D C 1.339 177.746 176.300 0.177 0.000 1.063 317 D CA 0.190 54.278 54.000 0.147 0.000 0.847 317 D CB 0.160 40.988 40.800 0.046 0.000 0.933 317 D HN 0.404 nan 8.370 nan 0.000 0.513 318 L N 0.543 121.814 121.223 0.080 0.000 2.431 318 L HA 0.366 4.713 4.340 0.010 0.000 0.260 318 L C 0.194 176.895 176.870 -0.281 0.000 1.098 318 L CA -0.764 54.004 54.840 -0.120 0.000 0.800 318 L CB 1.307 43.309 42.059 -0.096 0.000 1.210 318 L HN -0.237 nan 8.230 nan 0.000 0.465 319 I N 2.166 122.329 120.570 -0.678 0.000 2.474 319 I HA 0.410 4.586 4.170 0.010 0.000 0.294 319 I C -0.286 175.513 176.117 -0.530 0.000 1.005 319 I CA -0.412 60.365 61.300 -0.872 0.000 1.113 319 I CB 1.809 38.820 38.000 -1.648 0.000 1.289 319 I HN 0.393 nan 8.210 nan 0.000 0.436 320 L N 5.562 126.652 121.223 -0.222 0.000 2.313 320 L HA 0.534 4.880 4.340 0.010 0.000 0.283 320 L C 0.010 177.012 176.870 0.221 0.000 1.013 320 L CA -0.225 54.595 54.840 -0.033 0.000 0.816 320 L CB 1.723 43.751 42.059 -0.051 0.000 1.236 320 L HN 0.751 nan 8.230 nan 0.000 0.419 321 S N 2.244 118.149 115.700 0.341 0.000 2.564 321 S HA 0.771 5.247 4.470 0.010 0.000 0.274 321 S C -1.099 173.760 174.600 0.431 0.000 1.124 321 S CA -1.019 57.471 58.200 0.483 0.000 0.869 321 S CB 2.502 66.070 63.200 0.614 0.000 1.105 321 S HN 0.634 nan 8.310 nan 0.000 0.472 322 K N -0.154 120.382 120.400 0.226 0.000 2.443 322 K HA 0.830 5.156 4.320 0.010 0.000 0.251 322 K C -0.361 176.010 176.600 -0.382 0.000 0.972 322 K CA -0.715 55.573 56.287 0.002 0.000 0.833 322 K CB 2.008 34.670 32.500 0.270 0.000 1.317 322 K HN 0.544 nan 8.250 nan 0.000 0.441 323 S N -0.399 115.064 115.700 -0.395 0.000 2.894 323 S HA 0.360 4.837 4.470 0.010 0.000 0.298 323 S C -0.029 174.557 174.600 -0.023 0.000 1.054 323 S CA -0.597 57.446 58.200 -0.262 0.000 0.903 323 S CB 0.575 63.584 63.200 -0.318 0.000 1.356 323 S HN 0.858 nan 8.310 nan 0.000 0.626 324 C N 0.924 120.225 119.300 0.001 0.000 2.306 324 C HA 0.621 5.087 4.460 0.010 0.000 0.341 324 C C 0.454 175.450 174.990 0.009 0.000 1.381 324 C CA -0.624 58.432 59.018 0.062 0.000 1.784 324 C CB -2.264 25.540 27.740 0.107 0.000 2.555 324 C HN 0.749 nan 8.230 nan 0.000 0.565 325 E N 0.764 120.951 120.200 -0.021 0.000 2.651 325 E HA 0.136 4.492 4.350 0.010 0.000 0.208 325 E C -0.239 176.281 176.600 -0.132 0.000 0.997 325 E CA -0.396 55.968 56.400 -0.060 0.000 1.020 325 E CB -0.007 29.662 29.700 -0.052 0.000 1.052 325 E HN 0.493 nan 8.360 nan 0.000 0.465 326 N N 0.615 119.202 118.700 -0.189 0.000 2.754 326 N HA -0.180 4.566 4.740 0.010 0.000 0.248 326 N C -0.999 173.928 175.510 -0.971 0.000 1.093 326 N CA 1.197 53.883 53.050 -0.607 0.000 0.699 326 N CB -1.185 37.074 38.487 -0.381 0.000 1.016 326 N HN 0.359 nan 8.380 nan 0.000 0.552 327 A N -0.151 122.348 122.820 -0.535 0.000 2.547 327 A HA 0.755 5.081 4.320 0.010 0.000 0.297 327 A C -0.383 177.260 177.584 0.098 0.000 1.056 327 A CA -0.630 51.248 52.037 -0.265 0.000 0.688 327 A CB 1.425 20.339 19.000 -0.143 0.000 1.282 327 A HN 0.135 nan 8.150 nan 0.000 0.400 328 I N 1.941 122.593 120.570 0.137 0.000 2.336 328 I HA 0.426 4.602 4.170 0.010 0.000 0.292 328 I C -0.503 175.516 176.117 -0.164 0.000 0.991 328 I CA -0.806 60.505 61.300 0.018 0.000 1.227 328 I CB 1.759 39.646 38.000 -0.187 0.000 1.366 328 I HN 0.334 nan 8.210 nan 0.000 0.466 329 V N 5.787 125.695 119.914 -0.010 0.000 2.435 329 V HA 0.223 4.349 4.120 0.010 0.000 0.290 329 V C -0.224 175.839 176.094 -0.051 0.000 1.030 329 V CA -0.627 61.620 62.300 -0.089 0.000 0.881 329 V CB 1.718 33.506 31.823 -0.059 0.000 0.983 329 V HN 0.852 nan 8.190 nan 0.000 0.445 330 C N 8.390 127.560 119.300 -0.216 0.000 2.285 330 C HA 0.808 5.274 4.460 0.010 0.000 0.335 330 C C -0.468 174.541 174.990 0.032 0.000 1.267 330 C CA -0.569 58.355 59.018 -0.155 0.000 1.762 330 C CB -0.786 26.791 27.740 -0.273 0.000 2.365 330 C HN 0.986 nan 8.230 nan 0.000 0.527 331 W N 5.260 126.474 121.300 -0.144 0.000 3.042 331 W HA 0.661 5.327 4.660 0.011 0.000 0.342 331 W C -1.917 174.540 176.519 -0.105 0.000 1.240 331 W CA -0.938 56.334 57.345 -0.122 0.000 1.166 331 W CB 0.920 30.300 29.460 -0.132 0.000 1.469 331 W HN 0.733 nan 8.180 nan 0.000 0.579 332 K N 0.392 120.887 120.400 0.158 0.000 2.508 332 K HA 0.633 4.959 4.320 0.010 0.000 0.260 332 K C -3.097 173.600 176.600 0.162 0.000 0.949 332 K CA -1.927 54.314 56.287 -0.077 0.000 0.834 332 K CB 2.539 34.986 32.500 -0.087 0.000 1.365 332 K HN -0.107 nan 8.250 nan 0.000 0.437 333 P HA 0.140 nan 4.420 nan 0.000 0.269 333 P C 0.243 177.470 177.300 -0.121 0.000 1.209 333 P CA 1.060 63.987 63.100 -0.290 0.000 0.776 333 P CB 0.752 31.833 31.700 -1.031 0.000 0.876 334 G N 1.575 110.370 108.800 -0.008 0.000 2.681 334 G HA2 -0.191 3.775 3.960 0.010 0.000 0.220 334 G HA3 -0.191 3.775 3.960 0.010 0.000 0.220 334 G C -0.760 174.163 174.900 0.039 0.000 1.353 334 G CA -0.618 44.500 45.100 0.031 0.000 0.872 334 G HN 0.551 nan 8.290 nan 0.000 0.557 335 K N -0.852 119.564 120.400 0.027 0.000 2.127 335 K HA 0.537 4.863 4.320 0.010 0.000 0.240 335 K C 1.682 178.291 176.600 0.014 0.000 1.024 335 K CA -0.260 56.039 56.287 0.021 0.000 0.918 335 K CB 0.670 33.180 32.500 0.017 0.000 1.108 335 K HN 0.477 nan 8.250 nan 0.000 0.485 336 M N 1.844 121.451 119.600 0.012 0.000 2.149 336 M HA -0.174 4.312 4.480 0.010 0.000 0.261 336 M C 1.571 177.875 176.300 0.007 0.000 1.064 336 M CA 1.774 57.079 55.300 0.009 0.000 1.102 336 M CB -0.119 32.485 32.600 0.007 0.000 1.369 336 M HN 0.623 nan 8.290 nan 0.000 0.408 337 E N -1.234 118.970 120.200 0.007 0.000 2.478 337 E HA 0.010 4.367 4.350 0.010 0.000 0.194 337 E C -0.596 176.006 176.600 0.004 0.000 1.045 337 E CA 0.125 56.528 56.400 0.006 0.000 0.868 337 E CB -0.603 29.101 29.700 0.006 0.000 0.885 337 E HN 0.365 nan 8.360 nan 0.000 0.505 338 D N 2.820 123.221 120.400 0.002 0.000 2.343 338 D HA 0.072 4.718 4.640 0.010 0.000 0.255 338 D C -0.258 176.037 176.300 -0.008 0.000 1.187 338 D CA 0.038 54.037 54.000 -0.002 0.000 0.875 338 D CB 0.740 41.539 40.800 -0.003 0.000 1.136 338 D HN 0.024 nan 8.370 nan 0.000 0.469 339 D N 2.034 122.430 120.400 -0.005 0.000 2.425 339 D HA -0.065 4.581 4.640 0.010 0.000 0.247 339 D C 1.332 177.624 176.300 -0.014 0.000 1.147 339 D CA -0.384 53.611 54.000 -0.007 0.000 0.879 339 D CB 0.993 41.791 40.800 -0.003 0.000 1.179 339 D HN 0.255 nan 8.370 nan 0.000 0.456 340 I N 3.545 124.106 120.570 -0.016 0.000 2.248 340 I HA -0.269 3.907 4.170 0.010 0.000 0.248 340 I C 1.280 177.391 176.117 -0.009 0.000 1.107 340 I CA 1.552 62.842 61.300 -0.016 0.000 1.373 340 I CB 0.098 38.105 38.000 0.012 0.000 1.055 340 I HN 0.346 nan 8.210 nan 0.000 0.418 341 D N 0.240 120.635 120.400 -0.009 0.000 2.349 341 D HA -0.027 4.620 4.640 0.010 0.000 0.224 341 D C 1.583 177.890 176.300 0.012 0.000 1.029 341 D CA 0.423 54.424 54.000 0.001 0.000 0.879 341 D CB 0.047 40.844 40.800 -0.006 0.000 0.906 341 D HN 0.387 nan 8.370 nan 0.000 0.528 342 K N 0.187 120.592 120.400 0.009 0.000 2.353 342 K HA 0.123 4.449 4.320 0.010 0.000 0.195 342 K C 0.720 177.334 176.600 0.022 0.000 1.031 342 K CA -0.299 55.997 56.287 0.015 0.000 1.079 342 K CB 1.299 33.805 32.500 0.011 0.000 0.857 342 K HN 0.087 nan 8.250 nan 0.000 0.535 343 I N 2.865 123.445 120.570 0.017 0.000 2.618 343 I HA -0.037 4.139 4.170 0.010 0.000 0.284 343 I C 0.561 176.720 176.117 0.071 0.000 1.146 343 I CA 0.399 61.716 61.300 0.030 0.000 1.425 343 I CB 0.031 38.012 38.000 -0.031 0.000 1.383 343 I HN -0.068 nan 8.210 nan 0.000 0.562 344 K N 7.483 127.938 120.400 0.092 0.000 2.139 344 K HA 0.377 4.703 4.320 0.010 0.000 0.243 344 K C -1.721 174.958 176.600 0.132 0.000 0.983 344 K CA -1.390 54.952 56.287 0.092 0.000 0.890 344 K CB 0.541 33.078 32.500 0.061 0.000 1.090 344 K HN 0.173 nan 8.250 nan 0.000 0.445 345 P HA -0.177 nan 4.420 nan 0.000 0.219 345 P C 0.743 178.064 177.300 0.035 0.000 1.146 345 P CA 1.238 64.379 63.100 0.069 0.000 0.808 345 P CB 0.196 31.916 31.700 0.033 0.000 0.779 346 S N -1.819 113.903 115.700 0.036 0.000 2.603 346 S HA 0.004 4.480 4.470 0.010 0.000 0.220 346 S C 0.841 175.464 174.600 0.037 0.000 0.967 346 S CA -0.146 58.061 58.200 0.012 0.000 0.920 346 S CB -0.841 62.362 63.200 0.006 0.000 0.773 346 S HN 0.011 nan 8.310 nan 0.000 0.529 347 E N 1.985 122.255 120.200 0.116 0.000 2.652 347 E HA 0.104 4.460 4.350 0.010 0.000 0.255 347 E C 0.377 177.068 176.600 0.151 0.000 0.952 347 E CA 0.249 56.760 56.400 0.184 0.000 0.947 347 E CB 0.293 30.190 29.700 0.328 0.000 0.912 347 E HN 0.202 nan 8.360 nan 0.000 0.489 348 S N 3.061 118.820 115.700 0.099 0.000 2.502 348 S HA 0.166 4.642 4.470 0.010 0.000 0.215 348 S C -0.133 174.506 174.600 0.066 0.000 1.009 348 S CA -0.240 57.983 58.200 0.037 0.000 0.908 348 S CB 0.013 63.218 63.200 0.009 0.000 0.801 348 S HN 0.559 nan 8.310 nan 0.000 0.505 349 N N 0.585 119.360 118.700 0.124 0.000 2.472 349 N HA 0.567 5.313 4.740 0.010 0.000 0.289 349 N C -0.846 174.768 175.510 0.173 0.000 1.156 349 N CA -0.622 52.489 53.050 0.101 0.000 0.940 349 N CB 1.873 40.401 38.487 0.068 0.000 1.200 349 N HN 0.029 nan 8.380 nan 0.000 0.511 350 V N -2.360 117.620 119.914 0.110 0.000 3.130 350 V HA 0.717 4.843 4.120 0.010 0.000 0.310 350 V C -0.682 175.461 176.094 0.082 0.000 1.158 350 V CA -0.659 61.724 62.300 0.139 0.000 1.029 350 V CB 1.892 33.764 31.823 0.081 0.000 1.057 350 V HN 0.547 nan 8.190 nan 0.000 0.436 351 T N 4.123 118.748 114.554 0.119 0.000 2.840 351 T HA 0.632 4.988 4.350 0.010 0.000 0.287 351 T C -0.625 174.130 174.700 0.092 0.000 0.991 351 T CA -0.211 61.930 62.100 0.069 0.000 0.964 351 T CB 1.085 69.983 68.868 0.049 0.000 0.954 351 T HN 0.607 nan 8.240 nan 0.000 0.438 352 I N 4.470 125.059 120.570 0.032 0.000 2.325 352 I HA 0.244 4.420 4.170 0.010 0.000 0.291 352 I C 0.809 176.922 176.117 -0.007 0.000 1.019 352 I CA -0.566 60.747 61.300 0.021 0.000 1.302 352 I CB 0.922 38.894 38.000 -0.046 0.000 1.401 352 I HN 0.661 nan 8.210 nan 0.000 0.485 353 L N 5.458 126.680 121.223 -0.002 0.000 2.585 353 L HA 0.440 4.786 4.340 0.010 0.000 0.226 353 L C 0.908 177.765 176.870 -0.021 0.000 1.113 353 L CA 0.189 55.023 54.840 -0.010 0.000 0.876 353 L CB 0.109 42.176 42.059 0.012 0.000 1.072 353 L HN 0.861 nan 8.230 nan 0.000 0.468 354 G N -0.200 108.549 108.800 -0.085 0.000 2.340 354 G HA2 0.352 4.318 3.960 0.010 0.000 0.300 354 G HA3 0.352 4.318 3.960 0.010 0.000 0.300 354 G C -1.843 172.872 174.900 -0.310 0.000 1.488 354 G CA -0.855 44.168 45.100 -0.128 0.000 0.878 354 G HN -0.098 nan 8.290 nan 0.000 0.618 355 R N -0.005 120.307 120.500 -0.312 0.000 2.522 355 R HA 0.564 4.910 4.340 0.010 0.000 0.283 355 R C -1.545 174.622 176.300 -0.222 0.000 1.074 355 R CA -0.799 55.082 56.100 -0.364 0.000 0.925 355 R CB 0.990 31.186 30.300 -0.172 0.000 1.205 355 R HN 0.298 nan 8.270 nan 0.000 0.436 356 F N 2.968 122.826 119.950 -0.153 0.000 2.334 356 F HA 0.328 4.861 4.527 0.010 0.000 0.367 356 F C 0.335 176.121 175.800 -0.022 0.000 1.115 356 F CA -0.991 56.905 58.000 -0.174 0.000 1.116 356 F CB 0.783 39.319 39.000 -0.774 0.000 1.230 356 F HN 0.285 nan 8.300 nan 0.000 0.484 357 D N 2.601 123.134 120.400 0.222 0.000 2.312 357 D HA 0.459 5.105 4.640 0.010 0.000 0.248 357 D C -0.259 176.121 176.300 0.133 0.000 1.086 357 D CA 0.279 54.279 54.000 -0.000 0.000 0.948 357 D CB 1.406 42.197 40.800 -0.014 0.000 1.162 357 D HN 0.488 nan 8.370 nan 0.000 0.446 358 Y N -2.681 117.610 120.300 -0.015 0.000 2.905 358 Y HA 0.640 5.197 4.550 0.011 0.000 0.322 358 Y C -0.946 174.893 175.900 -0.101 0.000 1.455 358 Y CA -1.145 56.806 58.100 -0.249 0.000 1.083 358 Y CB 0.659 38.569 38.460 -0.917 0.000 1.473 358 Y HN 0.131 nan 8.280 nan 0.000 0.449 359 S N -0.262 115.536 115.700 0.164 0.000 2.600 359 S HA 0.398 4.874 4.470 0.010 0.000 0.300 359 S C -1.343 173.393 174.600 0.226 0.000 1.087 359 S CA -0.945 57.352 58.200 0.162 0.000 0.965 359 S CB 1.470 64.788 63.200 0.197 0.000 1.089 359 S HN 0.691 nan 8.310 nan 0.000 0.496 360 Q N -0.447 119.438 119.800 0.142 0.000 2.453 360 Q HA -0.202 4.144 4.340 0.010 0.000 0.330 360 Q C -0.731 175.375 176.000 0.176 0.000 1.417 360 Q CA 0.324 56.209 55.803 0.137 0.000 0.902 360 Q CB -1.569 27.246 28.738 0.127 0.000 1.154 360 Q HN 0.593 nan 8.270 nan 0.000 0.395 361 C N 0.928 120.339 119.300 0.186 0.000 3.517 361 C HA 0.214 4.680 4.460 0.010 0.000 0.202 361 C C 0.551 175.637 174.990 0.160 0.000 1.370 361 C CA -0.543 58.604 59.018 0.216 0.000 1.308 361 C CB 0.060 28.030 27.740 0.384 0.000 1.840 361 C HN 0.539 nan 8.230 nan 0.000 0.525 362 D N 1.567 122.033 120.400 0.110 0.000 2.360 362 D HA 0.150 4.796 4.640 0.010 0.000 0.210 362 D C 0.850 177.209 176.300 0.099 0.000 1.047 362 D CA 0.408 54.455 54.000 0.079 0.000 0.854 362 D CB 0.484 41.317 40.800 0.054 0.000 0.936 362 D HN 0.771 nan 8.370 nan 0.000 0.514 363 I N -1.809 118.828 120.570 0.113 0.000 2.566 363 I HA 0.392 4.568 4.170 0.010 0.000 0.303 363 I C 0.332 176.569 176.117 0.200 0.000 0.983 363 I CA -1.118 60.251 61.300 0.114 0.000 1.235 363 I CB 1.296 39.318 38.000 0.035 0.000 1.386 363 I HN -0.179 nan 8.210 nan 0.000 0.494 364 W N 3.782 125.153 121.300 0.118 0.000 2.332 364 W HA 0.402 5.067 4.660 0.009 0.000 0.351 364 W C -0.800 175.849 176.519 0.217 0.000 1.195 364 W CA -1.277 56.163 57.345 0.158 0.000 1.334 364 W CB -0.011 29.596 29.460 0.245 0.000 1.206 364 W HN 0.840 nan 8.180 nan 0.000 0.637 365 Y N 1.319 121.823 120.300 0.340 0.000 3.202 365 Y HA -0.181 4.375 4.550 0.010 0.000 0.188 365 Y C -0.943 174.998 175.900 0.067 0.000 1.761 365 Y CA 0.173 58.337 58.100 0.106 0.000 1.315 365 Y CB -1.288 37.044 38.460 -0.213 0.000 1.545 365 Y HN 0.382 nan 8.280 nan 0.000 0.463 366 M N 2.312 121.927 119.600 0.026 0.000 2.067 366 M HA 0.456 4.942 4.480 0.010 0.000 0.286 366 M C -0.352 175.935 176.300 -0.022 0.000 0.922 366 M CA -0.502 54.822 55.300 0.040 0.000 0.937 366 M CB 1.791 34.457 32.600 0.110 0.000 1.550 366 M HN 0.207 nan 8.290 nan 0.000 0.433 367 R N 2.231 122.686 120.500 -0.074 0.000 2.532 367 R HA 0.754 5.100 4.340 0.010 0.000 0.295 367 R C -0.604 175.685 176.300 -0.017 0.000 0.968 367 R CA -0.323 55.683 56.100 -0.157 0.000 0.916 367 R CB 1.120 31.284 30.300 -0.226 0.000 1.124 367 R HN 0.499 nan 8.270 nan 0.000 0.463 368 F N -0.458 119.508 119.950 0.027 0.000 2.408 368 F HA 0.797 5.331 4.527 0.011 0.000 0.325 368 F C 0.187 176.052 175.800 0.108 0.000 1.082 368 F CA -1.031 57.011 58.000 0.071 0.000 1.032 368 F CB 1.120 40.172 39.000 0.088 0.000 1.259 368 F HN 0.469 nan 8.300 nan 0.000 0.503 369 S N 2.144 118.129 115.700 0.476 0.000 2.632 369 S HA 0.809 5.285 4.470 0.010 0.000 0.289 369 S C -1.044 173.912 174.600 0.594 0.000 1.115 369 S CA -1.059 57.404 58.200 0.438 0.000 0.889 369 S CB 1.788 65.171 63.200 0.306 0.000 1.116 369 S HN 0.788 nan 8.310 nan 0.000 0.486 370 M N 1.969 121.901 119.600 0.553 0.000 2.662 370 M HA 0.407 4.894 4.480 0.010 0.000 0.310 370 M C -0.700 175.892 176.300 0.488 0.000 1.204 370 M CA -0.857 54.727 55.300 0.474 0.000 0.891 370 M CB 1.769 34.569 32.600 0.333 0.000 1.732 370 M HN 0.940 nan 8.290 nan 0.000 0.467 371 D N 0.583 120.998 120.400 0.024 0.000 2.384 371 D HA -0.021 4.626 4.640 0.010 0.000 0.244 371 D C 0.649 176.982 176.300 0.055 0.000 1.251 371 D CA -0.219 53.729 54.000 -0.086 0.000 0.961 371 D CB 0.744 41.261 40.800 -0.472 0.000 1.116 371 D HN 0.629 nan 8.370 nan 0.000 0.484 372 F N -0.296 119.365 119.950 -0.482 0.000 2.126 372 F HA -0.080 4.452 4.527 0.009 0.000 0.299 372 F C 1.616 177.117 175.800 -0.499 0.000 1.096 372 F CA 1.032 58.540 58.000 -0.820 0.000 1.255 372 F CB -0.190 37.986 39.000 -1.374 0.000 0.997 372 F HN 0.335 nan 8.300 nan 0.000 0.479 373 W N 0.860 122.096 121.300 -0.107 0.000 3.047 373 W HA 0.153 4.820 4.660 0.012 0.000 0.250 373 W C 0.654 177.110 176.519 -0.105 0.000 1.314 373 W CA 0.601 57.878 57.345 -0.114 0.000 1.540 373 W CB -0.471 28.988 29.460 -0.000 0.000 1.127 373 W HN 0.075 nan 8.180 nan 0.000 0.679 374 Q N -0.410 119.432 119.800 0.070 0.000 2.487 374 Q HA -0.290 4.056 4.340 0.010 0.000 0.279 374 Q C 0.920 176.976 176.000 0.093 0.000 1.228 374 Q CA 0.908 56.762 55.803 0.084 0.000 0.873 374 Q CB -1.686 27.098 28.738 0.077 0.000 1.260 374 Q HN 0.467 nan 8.270 nan 0.000 0.471 375 K N -0.061 120.392 120.400 0.088 0.000 2.314 375 K HA 0.106 4.432 4.320 0.010 0.000 0.198 375 K C 1.163 177.781 176.600 0.029 0.000 1.045 375 K CA 1.157 57.476 56.287 0.054 0.000 0.988 375 K CB 0.253 32.778 32.500 0.041 0.000 0.783 375 K HN 0.440 nan 8.250 nan 0.000 0.484 376 M N -0.698 118.898 119.600 -0.007 0.000 2.618 376 M HA 0.538 5.025 4.480 0.010 0.000 0.281 376 M C -1.799 174.564 176.300 0.106 0.000 1.267 376 M CA -1.281 54.032 55.300 0.022 0.000 0.845 376 M CB 2.124 34.705 32.600 -0.031 0.000 1.732 376 M HN -0.127 nan 8.290 nan 0.000 0.461 377 L N 1.707 123.083 121.223 0.255 0.000 2.464 377 L HA 0.980 5.327 4.340 0.010 0.000 0.266 377 L C -1.836 175.322 176.870 0.480 0.000 0.965 377 L CA -0.073 54.984 54.840 0.362 0.000 0.833 377 L CB 2.120 44.292 42.059 0.189 0.000 1.296 377 L HN 1.024 nan 8.230 nan 0.000 0.405 378 A N 4.604 127.711 122.820 0.479 0.000 2.371 378 A HA 0.866 5.192 4.320 0.010 0.000 0.311 378 A C -1.892 175.844 177.584 0.254 0.000 1.068 378 A CA -0.492 51.707 52.037 0.270 0.000 0.744 378 A CB 1.627 20.626 19.000 -0.001 0.000 1.239 378 A HN 0.847 nan 8.150 nan 0.000 0.435 379 L N 1.713 123.052 121.223 0.194 0.000 2.455 379 L HA 0.810 5.156 4.340 0.010 0.000 0.264 379 L C 0.125 177.029 176.870 0.056 0.000 0.968 379 L CA 0.137 55.070 54.840 0.155 0.000 0.827 379 L CB 2.060 44.208 42.059 0.147 0.000 1.317 379 L HN 0.922 nan 8.230 nan 0.000 0.407 380 G N 2.307 111.123 108.800 0.025 0.000 2.437 380 G HA2 0.512 4.479 3.960 0.010 0.000 0.319 380 G HA3 0.512 4.479 3.960 0.010 0.000 0.319 380 G C -0.766 174.171 174.900 0.061 0.000 1.158 380 G CA -0.491 44.616 45.100 0.012 0.000 0.899 380 G HN 0.885 nan 8.290 nan 0.000 0.502 381 N N -1.718 117.041 118.700 0.098 0.000 2.813 381 N HA 0.133 4.879 4.740 0.010 0.000 0.320 381 N C 1.008 176.573 175.510 0.091 0.000 1.315 381 N CA -0.678 52.455 53.050 0.140 0.000 0.871 381 N CB 0.691 39.336 38.487 0.263 0.000 1.241 381 N HN 0.537 nan 8.380 nan 0.000 0.602 382 Q N -0.863 118.999 119.800 0.102 0.000 2.444 382 Q HA 0.068 4.414 4.340 0.010 0.000 0.206 382 Q C 0.229 176.255 176.000 0.045 0.000 0.948 382 Q CA 0.750 56.594 55.803 0.070 0.000 0.946 382 Q CB -0.198 28.584 28.738 0.074 0.000 1.027 382 Q HN 0.467 nan 8.270 nan 0.000 0.513 383 V N -4.399 115.539 119.914 0.040 0.000 3.159 383 V HA 0.578 4.704 4.120 0.010 0.000 0.333 383 V C 0.841 176.914 176.094 -0.034 0.000 1.424 383 V CA 0.113 62.420 62.300 0.011 0.000 1.125 383 V CB 0.163 32.001 31.823 0.024 0.000 1.075 383 V HN 0.287 nan 8.190 nan 0.000 0.482 384 G N 0.824 109.590 108.800 -0.056 0.000 2.132 384 G HA2 -0.279 3.687 3.960 0.010 0.000 0.234 384 G HA3 -0.279 3.687 3.960 0.010 0.000 0.234 384 G C 0.081 174.873 174.900 -0.179 0.000 0.989 384 G CA 0.437 45.449 45.100 -0.147 0.000 0.676 384 G HN 0.870 nan 8.290 nan 0.000 0.522 385 K N 0.145 120.468 120.400 -0.129 0.000 2.130 385 K HA 0.726 5.052 4.320 0.010 0.000 0.268 385 K C 0.059 176.494 176.600 -0.276 0.000 0.983 385 K CA -0.861 55.290 56.287 -0.226 0.000 0.893 385 K CB 0.560 32.927 32.500 -0.221 0.000 1.066 385 K HN 0.150 nan 8.250 nan 0.000 0.450 386 L N 4.715 125.668 121.223 -0.449 0.000 2.307 386 L HA 0.380 4.726 4.340 0.010 0.000 0.284 386 L C -1.123 175.383 176.870 -0.607 0.000 1.023 386 L CA -0.960 53.610 54.840 -0.450 0.000 0.810 386 L CB 1.028 42.712 42.059 -0.624 0.000 1.231 386 L HN 0.661 nan 8.230 nan 0.000 0.423 387 Y N 2.366 122.413 120.300 -0.421 0.000 2.352 387 Y HA 0.519 5.075 4.550 0.010 0.000 0.339 387 Y C -0.168 175.339 175.900 -0.655 0.000 0.992 387 Y CA -0.815 56.887 58.100 -0.662 0.000 1.100 387 Y CB 1.992 39.905 38.460 -0.912 0.000 1.192 387 Y HN 0.115 nan 8.280 nan 0.000 0.458 388 V N 3.434 123.029 119.914 -0.532 0.000 2.483 388 V HA 0.276 4.402 4.120 0.010 0.000 0.297 388 V C -0.900 175.023 176.094 -0.285 0.000 1.027 388 V CA -1.170 60.989 62.300 -0.235 0.000 0.855 388 V CB 1.077 32.836 31.823 -0.107 0.000 0.995 388 V HN 0.730 nan 8.190 nan 0.000 0.424 389 W N 2.264 123.537 121.300 -0.046 0.000 2.433 389 W HA 0.356 5.022 4.660 0.010 0.000 0.315 389 W C -0.146 176.312 176.519 -0.102 0.000 1.087 389 W CA -0.541 56.711 57.345 -0.155 0.000 1.205 389 W CB 1.748 30.964 29.460 -0.406 0.000 1.288 389 W HN 0.542 nan 8.180 nan 0.000 0.504 390 D N 3.443 123.901 120.400 0.096 0.000 2.339 390 D HA 0.168 4.814 4.640 0.010 0.000 0.241 390 D C 0.491 176.810 176.300 0.031 0.000 1.183 390 D CA 0.069 54.102 54.000 0.055 0.000 0.859 390 D CB 0.805 41.622 40.800 0.029 0.000 1.067 390 D HN 0.289 nan 8.370 nan 0.000 0.484 391 L N 2.667 123.912 121.223 0.035 0.000 2.628 391 L HA 0.201 4.547 4.340 0.010 0.000 0.229 391 L C 0.953 177.841 176.870 0.030 0.000 1.137 391 L CA -0.048 54.811 54.840 0.032 0.000 0.909 391 L CB -0.060 42.033 42.059 0.057 0.000 1.137 391 L HN 0.314 nan 8.230 nan 0.000 0.470 392 E N 2.089 122.300 120.200 0.018 0.000 2.467 392 E HA 0.171 4.528 4.350 0.010 0.000 0.321 392 E C -0.557 176.043 176.600 -0.001 0.000 1.388 392 E CA -0.108 56.297 56.400 0.007 0.000 1.508 392 E CB -0.208 29.488 29.700 -0.006 0.000 1.250 392 E HN 0.212 nan 8.360 nan 0.000 0.500 393 V N -1.641 118.275 119.914 0.003 0.000 3.181 393 V HA 0.402 4.528 4.120 0.010 0.000 0.308 393 V C 0.836 176.927 176.094 -0.005 0.000 1.214 393 V CA -0.893 61.402 62.300 -0.009 0.000 1.053 393 V CB 2.002 33.812 31.823 -0.021 0.000 1.069 393 V HN 0.209 nan 8.190 nan 0.000 0.441 394 E N 0.233 120.425 120.200 -0.013 0.000 2.208 394 E HA 0.071 4.427 4.350 0.010 0.000 0.193 394 E C -0.253 176.356 176.600 0.014 0.000 0.988 394 E CA 1.162 57.562 56.400 0.001 0.000 0.828 394 E CB 0.164 29.866 29.700 0.003 0.000 0.763 394 E HN 0.792 nan 8.360 nan 0.000 0.478 395 D N -1.429 118.968 120.400 -0.005 0.000 2.661 395 D HA 0.121 4.767 4.640 0.010 0.000 0.228 395 D C -2.156 174.167 176.300 0.038 0.000 1.183 395 D CA -1.611 52.412 54.000 0.038 0.000 0.844 395 D CB 2.134 42.991 40.800 0.095 0.000 1.555 395 D HN -0.304 nan 8.370 nan 0.000 0.453 396 P HA -0.164 nan 4.420 nan 0.000 0.216 396 P C 1.247 178.709 177.300 0.271 0.000 1.150 396 P CA 1.312 64.522 63.100 0.183 0.000 0.837 396 P CB -0.075 31.701 31.700 0.127 0.000 0.786 397 H N -0.342 118.824 119.070 0.159 0.000 2.559 397 H HA 0.112 4.674 4.556 0.010 0.000 0.273 397 H C 0.730 176.181 175.328 0.204 0.000 1.000 397 H CA 0.790 56.956 56.048 0.197 0.000 1.195 397 H CB -0.459 29.358 29.762 0.090 0.000 1.368 397 H HN 0.148 nan 8.280 nan 0.000 0.592 398 K N 0.924 121.138 120.400 -0.310 0.000 2.417 398 K HA 0.318 4.644 4.320 0.010 0.000 0.196 398 K C 0.688 177.264 176.600 -0.041 0.000 1.023 398 K CA 0.174 56.334 56.287 -0.212 0.000 1.122 398 K CB 0.652 32.999 32.500 -0.255 0.000 0.850 398 K HN 0.254 nan 8.250 nan 0.000 0.521 399 A N 2.152 124.980 122.820 0.013 0.000 2.565 399 A HA -0.032 4.294 4.320 0.010 0.000 0.237 399 A C -0.342 177.247 177.584 0.009 0.000 1.053 399 A CA 0.432 52.434 52.037 -0.059 0.000 0.755 399 A CB 0.065 18.815 19.000 -0.416 0.000 0.980 399 A HN 0.212 nan 8.150 nan 0.000 0.506 400 K N 1.564 121.976 120.400 0.020 0.000 2.213 400 K HA 0.413 4.739 4.320 0.010 0.000 0.270 400 K C -0.702 175.890 176.600 -0.015 0.000 1.002 400 K CA -0.389 55.911 56.287 0.021 0.000 0.868 400 K CB 1.611 34.111 32.500 0.001 0.000 1.093 400 K HN 0.637 nan 8.250 nan 0.000 0.454 401 C N 2.624 121.880 119.300 -0.073 0.000 2.365 401 C HA 0.516 4.982 4.460 0.010 0.000 0.351 401 C C -0.099 174.748 174.990 -0.239 0.000 1.240 401 C CA 0.106 58.926 59.018 -0.330 0.000 2.062 401 C CB 0.289 27.797 27.740 -0.387 0.000 2.387 401 C HN 0.782 nan 8.230 nan 0.000 0.537 402 T N 3.625 117.996 114.554 -0.304 0.000 2.876 402 T HA 0.662 5.018 4.350 0.010 0.000 0.289 402 T C -0.367 174.135 174.700 -0.331 0.000 1.014 402 T CA -0.259 61.712 62.100 -0.215 0.000 0.986 402 T CB 1.742 70.542 68.868 -0.114 0.000 1.021 402 T HN 0.833 nan 8.240 nan 0.000 0.458 403 T N 0.924 115.291 114.554 -0.312 0.000 2.885 403 T HA 0.804 5.160 4.350 0.010 0.000 0.285 403 T C -0.796 173.673 174.700 -0.384 0.000 1.019 403 T CA -0.933 60.893 62.100 -0.457 0.000 1.010 403 T CB 0.816 69.367 68.868 -0.528 0.000 1.022 403 T HN 0.380 nan 8.240 nan 0.000 0.466 404 L N 2.823 123.731 121.223 -0.525 0.000 2.372 404 L HA 0.669 5.015 4.340 0.010 0.000 0.274 404 L C 0.040 176.652 176.870 -0.429 0.000 0.988 404 L CA -0.798 53.687 54.840 -0.592 0.000 0.833 404 L CB 2.087 43.392 42.059 -1.257 0.000 1.236 404 L HN 1.062 nan 8.230 nan 0.000 0.410 405 T N -2.085 112.429 114.554 -0.066 0.000 2.906 405 T HA 0.537 4.893 4.350 0.010 0.000 0.295 405 T C -1.053 173.814 174.700 0.279 0.000 1.061 405 T CA -0.774 61.346 62.100 0.033 0.000 1.000 405 T CB 2.420 71.261 68.868 -0.045 0.000 1.103 405 T HN 0.543 nan 8.240 nan 0.000 0.486 406 H N 1.390 120.499 119.070 0.066 0.000 2.759 406 H HA 0.243 4.806 4.556 0.011 0.000 0.354 406 H C 0.991 176.283 175.328 -0.061 0.000 1.074 406 H CA -0.468 55.599 56.048 0.032 0.000 1.226 406 H CB 1.717 31.442 29.762 -0.061 0.000 1.648 406 H HN 1.030 nan 8.280 nan 0.000 0.529 407 H N 3.557 122.513 119.070 -0.191 0.000 2.489 407 H HA -0.035 4.528 4.556 0.010 0.000 0.295 407 H C 0.074 175.454 175.328 0.087 0.000 1.082 407 H CA 0.827 56.840 56.048 -0.059 0.000 1.295 407 H CB 0.332 30.029 29.762 -0.108 0.000 1.380 407 H HN 0.405 nan 8.280 nan 0.000 0.548 408 K N 0.096 120.400 120.400 -0.161 0.000 2.374 408 K HA 0.104 4.431 4.320 0.010 0.000 0.196 408 K C 0.070 176.685 176.600 0.025 0.000 1.023 408 K CA 0.047 56.347 56.287 0.021 0.000 1.103 408 K CB 0.404 32.975 32.500 0.119 0.000 0.848 408 K HN 0.144 nan 8.250 nan 0.000 0.528 409 C N 1.063 120.188 119.300 -0.293 0.000 2.176 409 C HA 0.491 4.957 4.460 0.010 0.000 0.329 409 C C 1.247 176.057 174.990 -0.301 0.000 1.113 409 C CA -0.553 58.042 59.018 -0.706 0.000 1.562 409 C CB -0.698 26.158 27.740 -1.472 0.000 2.040 409 C HN 0.585 nan 8.230 nan 0.000 0.460 410 G N 3.413 112.136 108.800 -0.129 0.000 3.104 410 G HA2 0.501 4.467 3.960 0.010 0.000 0.237 410 G HA3 0.501 4.467 3.960 0.010 0.000 0.237 410 G C 0.486 175.370 174.900 -0.028 0.000 1.035 410 G CA 0.751 45.817 45.100 -0.057 0.000 0.844 410 G HN 0.955 nan 8.290 nan 0.000 0.531 411 A N 0.433 123.242 122.820 -0.018 0.000 2.264 411 A HA 0.805 5.131 4.320 0.010 0.000 0.304 411 A C 0.679 178.262 177.584 -0.001 0.000 1.100 411 A CA 0.151 52.194 52.037 0.011 0.000 0.839 411 A CB 0.630 19.659 19.000 0.049 0.000 1.121 411 A HN 1.017 nan 8.150 nan 0.000 0.496 412 A N 0.888 123.717 122.820 0.015 0.000 2.524 412 A HA 0.439 4.765 4.320 0.010 0.000 0.250 412 A C 0.039 177.640 177.584 0.028 0.000 1.078 412 A CA 0.055 52.107 52.037 0.024 0.000 0.761 412 A CB -0.611 18.411 19.000 0.036 0.000 1.012 412 A HN 0.641 nan 8.150 nan 0.000 0.500 413 I N 3.964 124.548 120.570 0.022 0.000 2.379 413 I HA 0.141 4.317 4.170 0.010 0.000 0.290 413 I C 1.293 177.446 176.117 0.059 0.000 1.063 413 I CA -0.420 60.899 61.300 0.032 0.000 1.351 413 I CB 0.871 38.868 38.000 -0.005 0.000 1.410 413 I HN 0.738 nan 8.210 nan 0.000 0.505 414 R N 3.868 124.417 120.500 0.082 0.000 2.112 414 R HA 0.172 4.518 4.340 0.010 0.000 0.216 414 R C 0.378 176.734 176.300 0.094 0.000 1.080 414 R CA 0.665 56.841 56.100 0.128 0.000 0.996 414 R CB 0.108 30.533 30.300 0.208 0.000 0.902 414 R HN 0.666 nan 8.270 nan 0.000 0.449 415 Q N -0.397 119.449 119.800 0.077 0.000 2.472 415 Q HA 0.214 4.560 4.340 0.010 0.000 0.281 415 Q C -1.524 174.494 176.000 0.031 0.000 0.997 415 Q CA -0.409 55.426 55.803 0.053 0.000 0.828 415 Q CB 2.289 31.069 28.738 0.069 0.000 1.443 415 Q HN 0.129 nan 8.270 nan 0.000 0.390 416 T N -1.264 113.299 114.554 0.013 0.000 2.930 416 T HA 0.831 5.187 4.350 0.010 0.000 0.290 416 T C -0.721 173.973 174.700 -0.010 0.000 1.052 416 T CA -0.744 61.326 62.100 -0.050 0.000 1.017 416 T CB 1.806 70.595 68.868 -0.131 0.000 1.137 416 T HN 0.374 nan 8.240 nan 0.000 0.511 417 S N 0.069 115.750 115.700 -0.032 0.000 2.543 417 S HA 0.654 5.130 4.470 0.010 0.000 0.271 417 S C -1.744 172.988 174.600 0.220 0.000 1.148 417 S CA -0.830 57.472 58.200 0.170 0.000 0.914 417 S CB 0.541 63.890 63.200 0.248 0.000 1.096 417 S HN 0.546 nan 8.310 nan 0.000 0.471 418 F N 3.030 123.248 119.950 0.447 0.000 2.379 418 F HA 0.454 4.986 4.527 0.009 0.000 0.332 418 F C 1.355 177.293 175.800 0.231 0.000 1.096 418 F CA -0.304 57.892 58.000 0.327 0.000 1.105 418 F CB 1.460 40.650 39.000 0.316 0.000 1.189 418 F HN 0.638 nan 8.300 nan 0.000 0.515 419 S N 2.341 117.840 115.700 -0.336 0.000 2.580 419 S HA 0.127 4.604 4.470 0.010 0.000 0.266 419 S C 1.360 175.828 174.600 -0.219 0.000 1.354 419 S CA -0.662 57.104 58.200 -0.723 0.000 1.008 419 S CB 0.783 63.468 63.200 -0.858 0.000 0.898 419 S HN 0.822 nan 8.310 nan 0.000 0.555 420 R N 0.694 120.958 120.500 -0.394 0.000 2.152 420 R HA -0.127 4.219 4.340 0.010 0.000 0.232 420 R C 0.848 176.828 176.300 -0.533 0.000 1.117 420 R CA 1.775 57.355 56.100 -0.867 0.000 0.981 420 R CB -0.476 29.364 30.300 -0.766 0.000 0.870 420 R HN 0.925 nan 8.270 nan 0.000 0.451 421 D N -1.253 118.972 120.400 -0.291 0.000 2.328 421 D HA 0.014 4.660 4.640 0.010 0.000 0.221 421 D C 0.070 176.334 176.300 -0.059 0.000 1.072 421 D CA 0.310 54.219 54.000 -0.152 0.000 0.850 421 D CB 0.299 41.030 40.800 -0.114 0.000 0.922 421 D HN 0.011 nan 8.370 nan 0.000 0.516 422 S N -1.378 114.296 115.700 -0.044 0.000 3.380 422 S HA -0.255 4.221 4.470 0.010 0.000 0.300 422 S C 1.289 175.997 174.600 0.180 0.000 1.255 422 S CA 1.005 59.262 58.200 0.095 0.000 0.963 422 S CB -2.304 60.928 63.200 0.052 0.000 1.106 422 S HN 0.652 nan 8.310 nan 0.000 0.629 423 S N -0.312 115.443 115.700 0.092 0.000 2.528 423 S HA 0.425 4.901 4.470 0.010 0.000 0.219 423 S C 0.442 175.171 174.600 0.215 0.000 0.985 423 S CA -0.121 58.140 58.200 0.101 0.000 0.914 423 S CB 0.047 63.264 63.200 0.028 0.000 0.776 423 S HN 0.632 nan 8.310 nan 0.000 0.526 424 I N 1.383 122.090 120.570 0.228 0.000 2.619 424 I HA 0.502 4.679 4.170 0.010 0.000 0.292 424 I C -1.556 174.734 176.117 0.288 0.000 1.100 424 I CA -1.073 60.395 61.300 0.279 0.000 1.043 424 I CB 2.286 40.395 38.000 0.182 0.000 1.239 424 I HN 0.093 nan 8.210 nan 0.000 0.420 425 L N 7.272 128.651 121.223 0.260 0.000 2.333 425 L HA 0.620 4.966 4.340 0.010 0.000 0.280 425 L C -1.152 175.760 176.870 0.071 0.000 1.004 425 L CA -0.250 54.552 54.840 -0.063 0.000 0.820 425 L CB 1.352 43.065 42.059 -0.578 0.000 1.247 425 L HN 0.324 nan 8.230 nan 0.000 0.416 426 I N 4.559 125.142 120.570 0.023 0.000 2.441 426 I HA 0.666 4.842 4.170 0.010 0.000 0.295 426 I C 0.049 176.120 176.117 -0.077 0.000 0.994 426 I CA -0.549 60.697 61.300 -0.090 0.000 1.144 426 I CB 1.495 39.182 38.000 -0.522 0.000 1.314 426 I HN 0.795 nan 8.210 nan 0.000 0.445 427 A N 6.531 129.380 122.820 0.049 0.000 2.342 427 A HA 0.811 5.137 4.320 0.010 0.000 0.323 427 A C -0.531 177.136 177.584 0.138 0.000 1.125 427 A CA -0.516 51.564 52.037 0.072 0.000 0.785 427 A CB 1.729 20.788 19.000 0.097 0.000 1.221 427 A HN 0.567 nan 8.150 nan 0.000 0.463 428 V N -1.248 118.727 119.914 0.102 0.000 2.864 428 V HA 0.859 4.986 4.120 0.010 0.000 0.314 428 V C -0.246 175.920 176.094 0.121 0.000 1.073 428 V CA -0.860 61.515 62.300 0.125 0.000 0.956 428 V CB 0.895 32.774 31.823 0.093 0.000 1.023 428 V HN 1.005 nan 8.190 nan 0.000 0.435 429 C N 2.062 121.435 119.300 0.122 0.000 2.848 429 C HA 0.533 5.000 4.460 0.010 0.000 0.317 429 C C 1.221 176.221 174.990 0.017 0.000 1.260 429 C CA -0.195 58.879 59.018 0.093 0.000 1.656 429 C CB 1.841 29.685 27.740 0.173 0.000 2.174 429 C HN 1.039 nan 8.230 nan 0.000 0.479 430 D N 0.875 121.269 120.400 -0.009 0.000 2.264 430 D HA -0.085 4.561 4.640 0.010 0.000 0.208 430 D C 1.263 177.541 176.300 -0.038 0.000 0.966 430 D CA 1.237 55.197 54.000 -0.068 0.000 0.864 430 D CB -0.073 40.704 40.800 -0.039 0.000 0.933 430 D HN 0.747 nan 8.370 nan 0.000 0.499 431 D N -0.908 119.499 120.400 0.011 0.000 2.325 431 D HA 0.224 4.870 4.640 0.010 0.000 0.225 431 D C 0.858 177.159 176.300 0.001 0.000 1.096 431 D CA 0.487 54.497 54.000 0.017 0.000 0.844 431 D CB -0.112 40.715 40.800 0.044 0.000 0.925 431 D HN 0.012 nan 8.370 nan 0.000 0.513 432 A N -0.289 122.532 122.820 0.000 0.000 3.080 432 A HA -0.177 4.149 4.320 0.010 0.000 0.254 432 A C 0.787 178.345 177.584 -0.044 0.000 1.277 432 A CA 0.866 52.884 52.037 -0.031 0.000 1.065 432 A CB -2.578 16.309 19.000 -0.190 0.000 1.160 432 A HN 0.782 nan 8.150 nan 0.000 0.886 433 S N -0.767 114.941 115.700 0.013 0.000 2.646 433 S HA 0.826 5.302 4.470 0.010 0.000 0.276 433 S C -0.134 174.435 174.600 -0.053 0.000 1.222 433 S CA -0.291 57.879 58.200 -0.049 0.000 1.014 433 S CB 1.813 65.053 63.200 0.068 0.000 0.991 433 S HN 0.811 nan 8.310 nan 0.000 0.533 434 I N 1.130 121.505 120.570 -0.325 0.000 2.498 434 I HA 0.445 4.621 4.170 0.010 0.000 0.290 434 I C -1.526 174.243 176.117 -0.579 0.000 1.032 434 I CA -0.529 60.613 61.300 -0.263 0.000 1.073 434 I CB 1.804 39.650 38.000 -0.256 0.000 1.251 434 I HN 0.698 nan 8.210 nan 0.000 0.426 435 W N 5.300 126.538 121.300 -0.102 0.000 2.683 435 W HA 0.574 5.240 4.660 0.010 0.000 0.329 435 W C -0.189 176.283 176.519 -0.080 0.000 1.037 435 W CA -0.570 56.714 57.345 -0.102 0.000 1.232 435 W CB 1.430 30.912 29.460 0.036 0.000 1.390 435 W HN 0.256 nan 8.180 nan 0.000 0.465 436 R N 2.595 123.062 120.500 -0.055 0.000 2.295 436 R HA 0.490 4.836 4.340 0.010 0.000 0.324 436 R C -1.532 174.700 176.300 -0.114 0.000 0.968 436 R CA -0.536 55.553 56.100 -0.017 0.000 0.837 436 R CB 0.836 31.119 30.300 -0.028 0.000 1.133 436 R HN 0.607 nan 8.270 nan 0.000 0.450 437 W N 3.282 124.640 121.300 0.097 0.000 2.600 437 W HA 0.317 4.982 4.660 0.010 0.000 0.325 437 W C -0.778 175.929 176.519 0.314 0.000 1.034 437 W CA -0.460 56.988 57.345 0.172 0.000 1.226 437 W CB 1.908 31.400 29.460 0.053 0.000 1.379 437 W HN 0.466 nan 8.180 nan 0.000 0.466 438 D N 1.838 122.514 120.400 0.460 0.000 2.185 438 D HA 0.363 5.010 4.640 0.010 0.000 0.247 438 D C 0.148 176.613 176.300 0.274 0.000 1.027 438 D CA -0.811 53.398 54.000 0.348 0.000 0.861 438 D CB 1.401 42.304 40.800 0.172 0.000 1.202 438 D HN 0.197 nan 8.370 nan 0.000 0.453 439 R N 0.000 120.530 120.500 0.050 0.000 2.786 439 R HA 0.000 4.346 4.340 0.010 0.000 0.208 439 R CA 0.000 55.843 56.100 -0.428 0.000 0.921 439 R CB 0.000 30.020 30.300 -0.466 0.000 0.687 439 R HN 0.000 nan 8.270 nan 0.000 0.535