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 3ij1_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 CDIWYMRFST 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 0.000 174.528 174.600 -0.119 0.000 1.055 81 S CA 0.000 58.119 58.200 -0.135 0.000 1.107 81 S CB 0.000 63.178 63.200 -0.037 0.000 0.593 82 F N 4.490 124.520 119.950 0.134 0.000 2.412 82 F HA 0.514 5.044 4.527 0.006 0.000 0.348 82 F C 0.909 176.934 175.800 0.375 0.000 1.102 82 F CA -0.054 58.097 58.000 0.252 0.000 1.196 82 F CB 1.071 40.226 39.000 0.258 0.000 1.144 82 F HN 0.537 nan 8.300 nan 0.000 0.541 83 K N 2.030 122.755 120.400 0.542 0.000 2.371 83 K HA 0.596 4.920 4.320 0.007 0.000 0.251 83 K C -1.412 175.263 176.600 0.126 0.000 0.934 83 K CA -0.883 55.622 56.287 0.364 0.000 0.798 83 K CB 1.669 34.271 32.500 0.171 0.000 1.204 83 K HN 0.617 nan 8.250 nan 0.000 0.427 84 C N 3.828 122.861 119.300 -0.445 0.000 2.555 84 C HA 0.207 4.672 4.460 0.007 0.000 0.385 84 C C 1.441 176.228 174.990 -0.339 0.000 1.296 84 C CA -0.271 58.177 59.018 -0.951 0.000 1.757 84 C CB -0.881 26.003 27.740 -1.427 0.000 2.445 84 C HN 0.749 nan 8.230 nan 0.000 0.571 85 V N 3.153 122.926 119.914 -0.236 0.000 3.621 85 V HA 0.413 4.538 4.120 0.007 0.000 0.263 85 V C 0.463 176.488 176.094 -0.116 0.000 1.272 85 V CA 0.580 62.819 62.300 -0.102 0.000 1.080 85 V CB -0.747 31.065 31.823 -0.018 0.000 0.816 85 V HN 0.836 nan 8.190 nan 0.000 0.451 86 N N -0.189 118.395 118.700 -0.192 0.000 3.322 86 N HA 0.543 5.287 4.740 0.007 0.000 0.233 86 N C -1.350 173.933 175.510 -0.379 0.000 1.399 86 N CA 0.527 53.444 53.050 -0.221 0.000 0.894 86 N CB 2.168 40.573 38.487 -0.135 0.000 1.440 86 N HN 0.545 nan 8.380 nan 0.000 0.503 87 S N -0.173 115.224 115.700 -0.505 0.000 2.570 87 S HA 0.890 5.364 4.470 0.007 0.000 0.270 87 S C -1.368 172.877 174.600 -0.592 0.000 1.149 87 S CA -0.751 56.953 58.200 -0.828 0.000 0.837 87 S CB 1.474 63.627 63.200 -1.744 0.000 1.124 87 S HN 0.805 nan 8.310 nan 0.000 0.465 88 L N -1.591 119.285 121.223 -0.577 0.000 2.630 88 L HA 0.866 5.210 4.340 0.007 0.000 0.258 88 L C -1.176 175.498 176.870 -0.328 0.000 1.072 88 L CA -0.930 53.689 54.840 -0.370 0.000 0.885 88 L CB 1.507 43.428 42.059 -0.231 0.000 1.502 88 L HN 0.898 nan 8.230 nan 0.000 0.406 89 K N 0.041 120.316 120.400 -0.209 0.000 2.427 89 K HA 0.512 4.837 4.320 0.007 0.000 0.252 89 K C -1.160 175.359 176.600 -0.135 0.000 0.931 89 K CA -0.477 55.711 56.287 -0.164 0.000 0.793 89 K CB 1.858 34.274 32.500 -0.140 0.000 1.211 89 K HN 0.800 nan 8.250 nan 0.000 0.426 90 E N 1.648 121.743 120.200 -0.174 0.000 2.343 90 E HA -0.016 4.338 4.350 0.007 0.000 0.269 90 E C 0.032 176.413 176.600 -0.363 0.000 1.047 90 E CA -0.235 56.031 56.400 -0.224 0.000 0.874 90 E CB 1.002 30.562 29.700 -0.234 0.000 1.033 90 E HN 0.652 nan 8.360 nan 0.000 0.409 91 D N 0.319 120.588 120.400 -0.218 0.000 2.350 91 D HA -0.188 4.456 4.640 0.007 0.000 0.216 91 D C 1.297 177.533 176.300 -0.106 0.000 0.968 91 D CA 1.148 55.072 54.000 -0.127 0.000 0.894 91 D CB -0.216 40.561 40.800 -0.038 0.000 0.909 91 D HN 0.600 nan 8.370 nan 0.000 0.520 92 H N -1.595 117.479 119.070 0.006 0.000 2.535 92 H HA 0.204 4.764 4.556 0.007 0.000 0.273 92 H C 0.499 175.823 175.328 -0.006 0.000 0.983 92 H CA 0.390 56.438 56.048 0.001 0.000 1.238 92 H CB -0.487 29.279 29.762 0.006 0.000 1.412 92 H HN -0.116 nan 8.280 nan 0.000 0.562 93 N N 0.496 119.124 118.700 -0.120 0.000 2.713 93 N HA -0.182 4.562 4.740 0.007 0.000 0.251 93 N C -0.760 174.807 175.510 0.094 0.000 1.117 93 N CA 1.165 54.200 53.050 -0.024 0.000 0.770 93 N CB -0.786 37.695 38.487 -0.010 0.000 1.137 93 N HN 0.575 nan 8.380 nan 0.000 0.566 94 Q N -0.182 119.816 119.800 0.330 0.000 2.193 94 Q HA 0.498 4.842 4.340 0.007 0.000 0.246 94 Q C -2.197 173.827 176.000 0.039 0.000 0.959 94 Q CA -1.728 54.167 55.803 0.154 0.000 0.904 94 Q CB 0.309 29.096 28.738 0.081 0.000 1.238 94 Q HN 0.031 nan 8.270 nan 0.000 0.469 95 P HA 0.033 nan 4.420 nan 0.000 0.265 95 P C -0.554 176.467 177.300 -0.465 0.000 1.193 95 P CA 0.281 63.100 63.100 -0.469 0.000 0.765 95 P CB 0.334 31.420 31.700 -1.023 0.000 0.823 96 L N 4.079 125.171 121.223 -0.219 0.000 2.295 96 L HA 0.221 4.565 4.340 0.007 0.000 0.288 96 L C 0.866 177.690 176.870 -0.078 0.000 1.079 96 L CA -0.227 54.575 54.840 -0.062 0.000 0.830 96 L CB -0.089 42.023 42.059 0.088 0.000 1.200 96 L HN 0.394 nan 8.230 nan 0.000 0.438 97 F N 1.383 121.436 119.950 0.172 0.000 2.664 97 F HA 0.220 4.751 4.527 0.007 0.000 0.296 97 F C 1.463 177.398 175.800 0.225 0.000 1.125 97 F CA -0.218 57.905 58.000 0.205 0.000 1.444 97 F CB 0.310 39.432 39.000 0.204 0.000 1.114 97 F HN 0.430 nan 8.300 nan 0.000 0.576 98 G N -0.599 108.405 108.800 0.341 0.000 2.706 98 G HA2 0.539 4.503 3.960 0.007 0.000 0.297 98 G HA3 0.539 4.503 3.960 0.007 0.000 0.297 98 G C -2.121 172.896 174.900 0.195 0.000 1.403 98 G CA -0.681 44.567 45.100 0.248 0.000 0.954 98 G HN -0.134 nan 8.290 nan 0.000 0.500 99 V N 0.996 121.003 119.914 0.155 0.000 2.808 99 V HA 0.789 4.913 4.120 0.007 0.000 0.308 99 V C -1.745 174.442 176.094 0.154 0.000 1.099 99 V CA -0.711 61.682 62.300 0.156 0.000 0.920 99 V CB 2.130 33.996 31.823 0.071 0.000 1.014 99 V HN 0.745 nan 8.190 nan 0.000 0.425 100 Q N 5.233 125.176 119.800 0.238 0.000 2.263 100 Q HA 0.420 4.764 4.340 0.007 0.000 0.262 100 Q C -1.215 175.020 176.000 0.392 0.000 0.984 100 Q CA -0.285 55.691 55.803 0.289 0.000 0.813 100 Q CB 2.346 31.303 28.738 0.366 0.000 1.299 100 Q HN 0.728 nan 8.270 nan 0.000 0.428 101 F N 1.875 121.940 119.950 0.192 0.000 2.518 101 F HA 0.029 4.559 4.527 0.006 0.000 0.359 101 F C 1.380 176.965 175.800 -0.359 0.000 1.118 101 F CA 0.177 58.243 58.000 0.111 0.000 1.287 101 F CB 0.487 39.636 39.000 0.248 0.000 1.132 101 F HN 0.390 nan 8.300 nan 0.000 0.587 102 N N 3.344 121.717 118.700 -0.546 0.000 2.415 102 N HA -0.024 4.720 4.740 0.007 0.000 0.250 102 N C 0.014 175.364 175.510 -0.267 0.000 1.127 102 N CA -0.182 52.137 53.050 -1.218 0.000 0.945 102 N CB 0.055 37.492 38.487 -1.750 0.000 1.196 102 N HN 0.430 nan 8.380 nan 0.000 0.499 103 W N 2.031 123.096 121.300 -0.391 0.000 3.180 103 W HA 0.111 4.775 4.660 0.006 0.000 0.254 103 W C 0.602 176.838 176.519 -0.471 0.000 1.318 103 W CA -0.077 57.050 57.345 -0.364 0.000 1.608 103 W CB -0.354 28.943 29.460 -0.273 0.000 1.124 103 W HN 0.669 nan 8.180 nan 0.000 0.694 104 H N -0.870 118.254 119.070 0.090 0.000 2.505 104 H HA 0.145 4.705 4.556 0.007 0.000 0.286 104 H C 0.900 176.204 175.328 -0.039 0.000 1.072 104 H CA 0.222 56.291 56.048 0.035 0.000 1.141 104 H CB -0.362 29.488 29.762 0.147 0.000 1.550 104 H HN -0.126 nan 8.280 nan 0.000 0.547 105 S N 1.458 117.151 115.700 -0.011 0.000 2.562 105 S HA 0.117 4.591 4.470 0.007 0.000 0.281 105 S C 0.505 175.095 174.600 -0.017 0.000 1.333 105 S CA -0.745 57.440 58.200 -0.025 0.000 1.052 105 S CB 1.752 64.919 63.200 -0.055 0.000 0.884 105 S HN 0.080 nan 8.310 nan 0.000 0.506 106 K N 1.679 122.078 120.400 -0.002 0.000 2.219 106 K HA 0.129 4.453 4.320 0.007 0.000 0.258 106 K C 0.495 177.085 176.600 -0.018 0.000 1.008 106 K CA -0.298 55.984 56.287 -0.008 0.000 0.928 106 K CB 0.438 32.946 32.500 0.013 0.000 0.983 106 K HN 0.842 nan 8.250 nan 0.000 0.484 107 E N 0.081 120.266 120.200 -0.024 0.000 2.465 107 E HA -0.026 4.328 4.350 0.007 0.000 0.260 107 E C 0.661 177.255 176.600 -0.011 0.000 0.980 107 E CA 0.924 57.309 56.400 -0.025 0.000 0.927 107 E CB 0.036 29.720 29.700 -0.026 0.000 0.934 107 E HN 0.748 nan 8.360 nan 0.000 0.459 108 G N 4.051 112.845 108.800 -0.010 0.000 2.205 108 G HA2 -0.236 3.728 3.960 0.007 0.000 0.261 108 G HA3 -0.236 3.728 3.960 0.007 0.000 0.261 108 G C -0.136 174.770 174.900 0.009 0.000 0.980 108 G CA 0.287 45.387 45.100 0.001 0.000 0.632 108 G HN 0.642 nan 8.290 nan 0.000 0.533 109 D N 1.839 122.242 120.400 0.006 0.000 2.304 109 D HA 0.532 5.176 4.640 0.007 0.000 0.247 109 D C -1.623 174.678 176.300 0.002 0.000 1.089 109 D CA -1.044 52.964 54.000 0.013 0.000 0.910 109 D CB 0.959 41.767 40.800 0.014 0.000 1.199 109 D HN 0.148 nan 8.370 nan 0.000 0.426 110 P HA 0.134 nan 4.420 nan 0.000 0.272 110 P C -0.281 177.014 177.300 -0.008 0.000 1.240 110 P CA -0.373 62.693 63.100 -0.056 0.000 0.791 110 P CB 0.563 32.159 31.700 -0.173 0.000 0.978 111 L N 0.696 121.937 121.223 0.030 0.000 2.367 111 L HA 0.298 4.643 4.340 0.007 0.000 0.275 111 L C -0.083 176.936 176.870 0.249 0.000 1.129 111 L CA -0.349 54.600 54.840 0.181 0.000 0.839 111 L CB 0.406 42.619 42.059 0.256 0.000 1.133 111 L HN 0.063 nan 8.230 nan 0.000 0.453 112 V N 4.012 124.070 119.914 0.241 0.000 2.656 112 V HA 0.528 4.653 4.120 0.007 0.000 0.307 112 V C -0.471 175.683 176.094 0.100 0.000 1.051 112 V CA -0.555 61.801 62.300 0.094 0.000 0.893 112 V CB 1.827 33.643 31.823 -0.012 0.000 0.999 112 V HN 0.569 nan 8.190 nan 0.000 0.426 113 F N 2.289 122.194 119.950 -0.074 0.000 2.588 113 F HA 0.994 5.525 4.527 0.008 0.000 0.314 113 F C -0.145 175.790 175.800 0.225 0.000 1.069 113 F CA -1.240 56.682 58.000 -0.130 0.000 0.931 113 F CB 1.633 40.146 39.000 -0.812 0.000 1.260 113 F HN 0.580 nan 8.300 nan 0.000 0.465 114 A N 1.403 124.533 122.820 0.517 0.000 2.324 114 A HA 0.780 5.104 4.320 0.007 0.000 0.330 114 A C -0.361 177.446 177.584 0.373 0.000 1.165 114 A CA -0.238 52.002 52.037 0.337 0.000 0.813 114 A CB 0.825 19.928 19.000 0.171 0.000 1.197 114 A HN 1.104 nan 8.150 nan 0.000 0.484 115 T N -1.005 113.745 114.554 0.326 0.000 2.885 115 T HA 0.706 5.060 4.350 0.007 0.000 0.285 115 T C -0.386 174.444 174.700 0.216 0.000 1.019 115 T CA -0.341 61.946 62.100 0.312 0.000 1.010 115 T CB 1.016 70.123 68.868 0.397 0.000 1.022 115 T HN 1.631 nan 8.240 nan 0.000 0.466 116 V N -0.859 119.183 119.914 0.213 0.000 2.656 116 V HA 1.039 5.164 4.120 0.007 0.000 0.307 116 V C 0.128 176.371 176.094 0.248 0.000 1.051 116 V CA -0.367 62.066 62.300 0.221 0.000 0.893 116 V CB 1.004 32.957 31.823 0.216 0.000 0.999 116 V HN 1.570 nan 8.190 nan 0.000 0.426 117 G N 0.875 109.796 108.800 0.201 0.000 2.387 117 G HA2 0.609 4.573 3.960 0.007 0.000 0.294 117 G HA3 0.609 4.573 3.960 0.007 0.000 0.294 117 G C -0.497 174.307 174.900 -0.159 0.000 1.509 117 G CA 0.605 45.736 45.100 0.053 0.000 0.806 117 G HN 1.873 nan 8.290 nan 0.000 0.546 118 S N -0.466 115.100 115.700 -0.225 0.000 3.416 118 S HA -0.312 4.162 4.470 0.007 0.000 0.627 118 S C 1.213 175.729 174.600 -0.140 0.000 2.746 118 S CA 2.167 60.220 58.200 -0.244 0.000 3.896 118 S CB -0.931 61.953 63.200 -0.527 0.000 0.264 118 S HN 2.361 nan 8.310 nan 0.000 1.229 119 N N 2.121 120.723 118.700 -0.164 0.000 2.378 119 N HA 0.209 4.953 4.740 0.007 0.000 0.243 119 N C 0.026 175.574 175.510 0.063 0.000 1.137 119 N CA 0.181 53.104 53.050 -0.212 0.000 0.862 119 N CB -0.590 37.758 38.487 -0.232 0.000 1.116 119 N HN 0.871 nan 8.380 nan 0.000 0.499 120 R N -2.056 118.585 120.500 0.234 0.000 2.836 120 R HA 0.728 5.072 4.340 0.007 0.000 0.269 120 R C -1.716 174.765 176.300 0.302 0.000 1.010 120 R CA -1.029 55.248 56.100 0.294 0.000 0.930 120 R CB 1.592 31.953 30.300 0.103 0.000 1.218 120 R HN -0.122 nan 8.270 nan 0.000 0.473 121 V N 1.065 121.076 119.914 0.162 0.000 2.588 121 V HA 0.608 4.732 4.120 0.007 0.000 0.304 121 V C -1.335 174.776 176.094 0.028 0.000 1.042 121 V CA -0.179 62.145 62.300 0.040 0.000 0.877 121 V CB 2.266 34.001 31.823 -0.148 0.000 0.996 121 V HN 0.981 nan 8.190 nan 0.000 0.425 122 T N 7.573 122.142 114.554 0.024 0.000 2.863 122 T HA 0.663 5.017 4.350 0.007 0.000 0.285 122 T C -1.028 173.563 174.700 -0.182 0.000 1.009 122 T CA -0.394 61.642 62.100 -0.106 0.000 0.989 122 T CB 1.483 70.275 68.868 -0.127 0.000 1.004 122 T HN 0.463 nan 8.240 nan 0.000 0.455 123 L N 2.971 124.005 121.223 -0.315 0.000 2.317 123 L HA 0.609 4.953 4.340 0.007 0.000 0.281 123 L C -1.118 175.393 176.870 -0.599 0.000 1.024 123 L CA -0.528 54.144 54.840 -0.281 0.000 0.810 123 L CB 0.665 42.676 42.059 -0.079 0.000 1.240 123 L HN 0.641 nan 8.230 nan 0.000 0.427 124 Y N 0.707 120.726 120.300 -0.468 0.000 2.545 124 Y HA 0.544 5.099 4.550 0.008 0.000 0.348 124 Y C -0.172 175.474 175.900 -0.425 0.000 1.002 124 Y CA -0.831 56.956 58.100 -0.521 0.000 1.039 124 Y CB 1.985 39.904 38.460 -0.901 0.000 1.271 124 Y HN 0.471 nan 8.280 nan 0.000 0.467 125 E N 1.035 121.245 120.200 0.017 0.000 2.187 125 E HA 0.514 4.868 4.350 0.007 0.000 0.268 125 E C -1.506 175.172 176.600 0.129 0.000 0.896 125 E CA -0.654 55.785 56.400 0.065 0.000 0.766 125 E CB 1.025 30.815 29.700 0.149 0.000 1.142 125 E HN 0.672 nan 8.360 nan 0.000 0.408 126 C N 4.716 124.068 119.300 0.087 0.000 2.415 126 C HA 0.430 4.894 4.460 0.007 0.000 0.369 126 C C -0.007 174.876 174.990 -0.177 0.000 1.279 126 C CA -0.500 58.591 59.018 0.121 0.000 1.886 126 C CB -0.770 27.148 27.740 0.296 0.000 2.468 126 C HN 0.669 nan 8.230 nan 0.000 0.553 127 H N 0.480 119.628 119.070 0.130 0.000 2.864 127 H HA 0.430 4.990 4.556 0.007 0.000 0.354 127 H C 0.134 175.508 175.328 0.078 0.000 1.208 127 H CA -0.279 55.823 56.048 0.090 0.000 1.191 127 H CB 1.806 31.608 29.762 0.068 0.000 1.889 127 H HN 0.649 nan 8.280 nan 0.000 0.574 128 S N 0.135 115.953 115.700 0.197 0.000 2.587 128 S HA -0.033 4.441 4.470 0.007 0.000 0.260 128 S C 0.196 174.854 174.600 0.096 0.000 1.353 128 S CA -0.384 57.886 58.200 0.117 0.000 0.995 128 S CB 0.579 63.834 63.200 0.092 0.000 0.912 128 S HN 0.689 nan 8.310 nan 0.000 0.568 129 Q N -0.158 119.683 119.800 0.067 0.000 2.481 129 Q HA -0.117 4.227 4.340 0.007 0.000 0.272 129 Q C 0.979 177.006 176.000 0.045 0.000 1.157 129 Q CA 1.433 57.264 55.803 0.047 0.000 0.935 129 Q CB -2.197 26.563 28.738 0.036 0.000 1.338 129 Q HN 1.983 nan 8.270 nan 0.000 0.494 130 G N -0.748 108.088 108.800 0.060 0.000 2.168 130 G HA2 -0.411 3.553 3.960 0.007 0.000 0.263 130 G HA3 -0.411 3.553 3.960 0.007 0.000 0.263 130 G C -0.033 174.903 174.900 0.061 0.000 0.977 130 G CA 0.332 45.462 45.100 0.050 0.000 0.659 130 G HN 0.560 nan 8.290 nan 0.000 0.533 131 E N 0.114 120.370 120.200 0.094 0.000 2.417 131 E HA 0.328 4.682 4.350 0.007 0.000 0.261 131 E C 0.225 176.920 176.600 0.158 0.000 1.000 131 E CA -0.250 56.215 56.400 0.107 0.000 0.919 131 E CB 0.097 29.869 29.700 0.121 0.000 0.955 131 E HN 0.396 nan 8.360 nan 0.000 0.455 132 I N 5.794 126.438 120.570 0.124 0.000 2.388 132 I HA 0.246 4.420 4.170 0.007 0.000 0.281 132 I C 0.308 176.542 176.117 0.195 0.000 1.046 132 I CA -0.445 60.955 61.300 0.167 0.000 1.187 132 I CB 0.920 38.968 38.000 0.080 0.000 1.351 132 I HN 0.314 nan 8.210 nan 0.000 0.472 133 R N 5.343 125.986 120.500 0.238 0.000 2.248 133 R HA 0.314 4.658 4.340 0.007 0.000 0.328 133 R C -0.557 175.839 176.300 0.160 0.000 1.067 133 R CA -0.797 55.409 56.100 0.178 0.000 0.924 133 R CB 0.743 31.145 30.300 0.170 0.000 1.013 133 R HN 0.477 nan 8.270 nan 0.000 0.454 134 L N 6.007 127.300 121.223 0.116 0.000 2.462 134 L HA 0.094 4.438 4.340 0.007 0.000 0.272 134 L C -0.094 176.704 176.870 -0.120 0.000 1.166 134 L CA 0.631 55.437 54.840 -0.057 0.000 0.880 134 L CB 0.667 42.715 42.059 -0.019 0.000 1.142 134 L HN 0.768 nan 8.230 nan 0.000 0.473 135 L N 2.925 124.012 121.223 -0.227 0.000 2.737 135 L HA 0.411 4.755 4.340 0.007 0.000 0.182 135 L C 0.277 177.065 176.870 -0.136 0.000 1.361 135 L CA -0.215 54.542 54.840 -0.138 0.000 0.955 135 L CB -0.198 41.794 42.059 -0.112 0.000 1.267 135 L HN 0.673 nan 8.230 nan 0.000 0.572 136 Q N -0.539 119.168 119.800 -0.155 0.000 2.435 136 Q HA 0.391 4.735 4.340 0.007 0.000 0.282 136 Q C -1.820 174.115 176.000 -0.107 0.000 1.020 136 Q CA -0.376 55.365 55.803 -0.103 0.000 0.820 136 Q CB 2.693 31.399 28.738 -0.053 0.000 1.436 136 Q HN 0.222 nan 8.270 nan 0.000 0.395 137 S N 1.202 116.863 115.700 -0.066 0.000 2.578 137 S HA 0.466 4.940 4.470 0.007 0.000 0.301 137 S C -1.648 172.975 174.600 0.037 0.000 1.091 137 S CA -0.467 57.717 58.200 -0.027 0.000 1.032 137 S CB 0.914 64.100 63.200 -0.023 0.000 1.064 137 S HN 0.516 nan 8.310 nan 0.000 0.508 138 Y N 2.005 122.273 120.300 -0.053 0.000 2.328 138 Y HA 0.596 5.150 4.550 0.007 0.000 0.337 138 Y C -1.016 174.904 175.900 0.034 0.000 1.008 138 Y CA -0.569 57.513 58.100 -0.030 0.000 1.129 138 Y CB 0.622 39.039 38.460 -0.071 0.000 1.185 138 Y HN 0.342 nan 8.280 nan 0.000 0.476 139 V N 6.616 126.201 119.914 -0.548 0.000 2.384 139 V HA 0.151 4.275 4.120 0.007 0.000 0.287 139 V C -0.160 175.563 176.094 -0.618 0.000 1.020 139 V CA -1.134 60.944 62.300 -0.371 0.000 0.850 139 V CB 1.414 33.114 31.823 -0.205 0.000 0.987 139 V HN 0.788 nan 8.190 nan 0.000 0.436 140 D N 3.250 123.491 120.400 -0.265 0.000 2.414 140 D HA 0.161 4.806 4.640 0.007 0.000 0.242 140 D C 1.151 177.345 176.300 -0.178 0.000 1.129 140 D CA 0.502 54.413 54.000 -0.148 0.000 0.885 140 D CB 2.084 42.850 40.800 -0.057 0.000 1.198 140 D HN 0.640 nan 8.370 nan 0.000 0.437 141 A N 3.729 126.470 122.820 -0.131 0.000 1.978 141 A HA -0.170 4.155 4.320 0.007 0.000 0.220 141 A C 1.016 178.542 177.584 -0.098 0.000 1.170 141 A CA 1.027 53.001 52.037 -0.106 0.000 0.636 141 A CB -0.034 18.922 19.000 -0.073 0.000 0.810 141 A HN 0.608 nan 8.150 nan 0.000 0.448 142 D N -0.507 119.830 120.400 -0.106 0.000 2.339 142 D HA 0.507 5.151 4.640 0.007 0.000 0.241 142 D C 1.023 177.244 176.300 -0.131 0.000 1.183 142 D CA 0.441 54.374 54.000 -0.110 0.000 0.859 142 D CB 1.221 41.951 40.800 -0.116 0.000 1.067 142 D HN 0.126 nan 8.370 nan 0.000 0.484 143 A N 4.052 126.810 122.820 -0.104 0.000 2.070 143 A HA -0.142 4.182 4.320 0.007 0.000 0.220 143 A C 1.490 179.011 177.584 -0.106 0.000 1.159 143 A CA 1.016 52.994 52.037 -0.098 0.000 0.656 143 A CB 0.017 18.976 19.000 -0.069 0.000 0.800 143 A HN 0.562 nan 8.150 nan 0.000 0.453 144 D N -0.481 119.855 120.400 -0.108 0.000 2.349 144 D HA 0.052 4.696 4.640 0.007 0.000 0.215 144 D C 0.673 176.881 176.300 -0.154 0.000 1.016 144 D CA 0.246 54.184 54.000 -0.104 0.000 0.870 144 D CB -0.027 40.727 40.800 -0.078 0.000 0.917 144 D HN 0.571 nan 8.370 nan 0.000 0.524 145 E N 1.397 121.463 120.200 -0.224 0.000 2.415 145 E HA 0.030 4.384 4.350 0.007 0.000 0.262 145 E C -0.322 176.039 176.600 -0.397 0.000 1.038 145 E CA 0.000 56.181 56.400 -0.365 0.000 0.921 145 E CB 0.361 29.754 29.700 -0.511 0.000 0.950 145 E HN -0.194 nan 8.360 nan 0.000 0.438 146 N N 3.856 122.286 118.700 -0.449 0.000 2.549 146 N HA 0.184 4.928 4.740 0.007 0.000 0.281 146 N C -1.799 173.465 175.510 -0.409 0.000 1.084 146 N CA -0.562 52.309 53.050 -0.299 0.000 0.862 146 N CB 0.142 38.618 38.487 -0.018 0.000 1.333 146 N HN 0.250 nan 8.380 nan 0.000 0.523 147 F N 3.199 123.121 119.950 -0.046 0.000 2.495 147 F HA 0.205 4.736 4.527 0.006 0.000 0.365 147 F C 0.942 176.888 175.800 0.243 0.000 1.090 147 F CA -0.146 57.845 58.000 -0.016 0.000 1.235 147 F CB 0.434 39.456 39.000 0.038 0.000 1.119 147 F HN 0.488 nan 8.300 nan 0.000 0.562 148 Y N 0.047 120.515 120.300 0.281 0.000 2.558 148 Y HA 0.155 4.710 4.550 0.008 0.000 0.273 148 Y C 1.287 177.356 175.900 0.282 0.000 1.100 148 Y CA 0.073 58.288 58.100 0.192 0.000 1.276 148 Y CB -0.086 38.354 38.460 -0.034 0.000 1.196 148 Y HN 0.482 nan 8.280 nan 0.000 0.527 149 T N 0.174 114.948 114.554 0.366 0.000 2.894 149 T HA 0.648 5.002 4.350 0.007 0.000 0.309 149 T C -1.280 173.480 174.700 0.100 0.000 1.208 149 T CA -0.491 61.750 62.100 0.235 0.000 1.016 149 T CB 0.842 69.837 68.868 0.211 0.000 1.192 149 T HN 0.215 nan 8.240 nan 0.000 0.491 150 C N 1.736 121.070 119.300 0.056 0.000 3.171 150 C HA 1.060 5.524 4.460 0.007 0.000 0.308 150 C C -0.771 174.218 174.990 -0.001 0.000 1.334 150 C CA -0.503 58.489 59.018 -0.043 0.000 1.473 150 C CB 0.668 28.326 27.740 -0.137 0.000 1.866 150 C HN 1.344 nan 8.230 nan 0.000 0.465 151 A N 0.176 122.988 122.820 -0.014 0.000 2.540 151 A HA 0.738 5.062 4.320 0.007 0.000 0.297 151 A C -1.777 175.945 177.584 0.231 0.000 1.056 151 A CA -0.313 51.833 52.037 0.182 0.000 0.700 151 A CB 0.515 19.675 19.000 0.267 0.000 1.280 151 A HN 0.959 nan 8.150 nan 0.000 0.398 152 W N 0.874 122.331 121.300 0.263 0.000 2.381 152 W HA 0.702 5.366 4.660 0.006 0.000 0.329 152 W C 0.825 177.341 176.519 -0.004 0.000 1.157 152 W CA 0.441 57.893 57.345 0.178 0.000 1.240 152 W CB 2.137 31.719 29.460 0.203 0.000 1.199 152 W HN 0.827 nan 8.180 nan 0.000 0.579 153 T N 0.835 115.364 114.554 -0.043 0.000 2.618 153 T HA 0.600 4.955 4.350 0.007 0.000 0.293 153 T C -1.828 172.726 174.700 -0.245 0.000 1.093 153 T CA -0.568 61.196 62.100 -0.559 0.000 1.061 153 T CB 0.606 68.469 68.868 -1.674 0.000 1.498 153 T HN 0.244 nan 8.240 nan 0.000 0.494 154 Y N -0.390 119.663 120.300 -0.411 0.000 2.581 154 Y HA 0.653 5.207 4.550 0.007 0.000 0.345 154 Y C -0.515 175.300 175.900 -0.142 0.000 1.036 154 Y CA -1.421 56.559 58.100 -0.201 0.000 1.042 154 Y CB 0.746 39.078 38.460 -0.213 0.000 1.289 154 Y HN 0.453 nan 8.280 nan 0.000 0.471 155 D N 1.620 122.063 120.400 0.072 0.000 2.401 155 D HA -0.009 4.635 4.640 0.007 0.000 0.254 155 D C 0.994 177.348 176.300 0.090 0.000 1.192 155 D CA 0.777 54.799 54.000 0.036 0.000 0.885 155 D CB 1.266 42.104 40.800 0.063 0.000 1.147 155 D HN 0.820 nan 8.370 nan 0.000 0.478 156 S N 2.883 118.597 115.700 0.022 0.000 2.507 156 S HA -0.127 4.347 4.470 0.007 0.000 0.235 156 S C 1.135 175.774 174.600 0.065 0.000 0.988 156 S CA 0.706 58.950 58.200 0.073 0.000 0.944 156 S CB -0.056 63.153 63.200 0.015 0.000 0.762 156 S HN 0.538 nan 8.310 nan 0.000 0.526 157 N N 0.978 119.698 118.700 0.032 0.000 2.436 157 N HA 0.043 4.787 4.740 0.007 0.000 0.178 157 N C 1.747 177.235 175.510 -0.036 0.000 1.026 157 N CA 1.163 54.216 53.050 0.005 0.000 0.880 157 N CB -0.017 38.475 38.487 0.008 0.000 1.061 157 N HN 0.646 nan 8.380 nan 0.000 0.434 158 T N -2.450 112.061 114.554 -0.073 0.000 3.037 158 T HA 0.125 4.479 4.350 0.007 0.000 0.251 158 T C 1.187 175.647 174.700 -0.401 0.000 1.079 158 T CA 0.654 62.614 62.100 -0.234 0.000 1.067 158 T CB -0.021 68.705 68.868 -0.237 0.000 0.948 158 T HN 0.192 nan 8.240 nan 0.000 0.496 159 S N -0.065 115.531 115.700 -0.173 0.000 2.691 159 S HA -0.224 4.250 4.470 0.007 0.000 0.262 159 S C -0.047 174.527 174.600 -0.044 0.000 1.284 159 S CA 0.647 58.773 58.200 -0.123 0.000 1.372 159 S CB -2.543 60.545 63.200 -0.185 0.000 1.693 159 S HN 0.807 nan 8.310 nan 0.000 0.647 160 H N 3.804 122.926 119.070 0.087 0.000 2.886 160 H HA 0.467 5.027 4.556 0.007 0.000 0.329 160 H C -2.418 172.997 175.328 0.146 0.000 1.044 160 H CA -0.910 55.194 56.048 0.094 0.000 1.456 160 H CB -0.134 29.672 29.762 0.073 0.000 1.464 160 H HN 0.346 nan 8.280 nan 0.000 0.573 161 P HA 0.031 nan 4.420 nan 0.000 0.266 161 P C -0.144 177.332 177.300 0.293 0.000 1.193 161 P CA 0.344 63.651 63.100 0.344 0.000 0.770 161 P CB 0.648 32.586 31.700 0.396 0.000 0.836 162 L N 2.072 123.437 121.223 0.237 0.000 2.371 162 L HA 0.598 4.942 4.340 0.007 0.000 0.262 162 L C -0.764 176.106 176.870 -0.001 0.000 1.006 162 L CA -1.061 53.830 54.840 0.084 0.000 0.818 162 L CB 1.957 44.017 42.059 0.001 0.000 1.354 162 L HN 0.172 nan 8.230 nan 0.000 0.415 163 L N 2.126 123.237 121.223 -0.188 0.000 2.349 163 L HA 0.772 5.117 4.340 0.007 0.000 0.278 163 L C -0.398 176.326 176.870 -0.244 0.000 0.996 163 L CA -0.252 54.326 54.840 -0.436 0.000 0.825 163 L CB 1.513 43.083 42.059 -0.814 0.000 1.243 163 L HN 0.634 nan 8.230 nan 0.000 0.412 164 A N 5.148 127.916 122.820 -0.087 0.000 2.290 164 A HA 0.743 5.067 4.320 0.007 0.000 0.310 164 A C -0.655 176.823 177.584 -0.175 0.000 1.202 164 A CA -0.148 51.858 52.037 -0.052 0.000 0.837 164 A CB 0.818 19.889 19.000 0.118 0.000 1.139 164 A HN 1.109 nan 8.150 nan 0.000 0.509 165 V N -0.849 118.914 119.914 -0.253 0.000 2.914 165 V HA 1.024 5.148 4.120 0.007 0.000 0.314 165 V C -0.192 175.796 176.094 -0.176 0.000 1.084 165 V CA -0.210 61.892 62.300 -0.331 0.000 0.963 165 V CB 1.153 32.532 31.823 -0.740 0.000 1.025 165 V HN 2.123 nan 8.190 nan 0.000 0.432 166 A N 1.443 124.263 122.820 -0.000 0.000 2.601 166 A HA 1.055 5.380 4.320 0.007 0.000 0.291 166 A C -0.105 177.597 177.584 0.197 0.000 1.075 166 A CA 0.035 52.163 52.037 0.153 0.000 0.671 166 A CB 1.300 20.331 19.000 0.052 0.000 1.277 166 A HN 2.364 nan 8.150 nan 0.000 0.417 167 G N -0.713 108.078 108.800 -0.016 0.000 2.696 167 G HA2 0.535 4.499 3.960 0.007 0.000 0.151 167 G HA3 0.535 4.499 3.960 0.007 0.000 0.151 167 G C 1.133 175.630 174.900 -0.671 0.000 1.197 167 G CA 1.134 45.900 45.100 -0.556 0.000 1.053 167 G HN 1.849 nan 8.290 nan 0.000 0.546 168 S N 0.053 115.202 115.700 -0.919 0.000 2.399 168 S HA -0.079 4.395 4.470 0.007 0.000 0.231 168 S C 2.003 176.468 174.600 -0.225 0.000 1.022 168 S CA 1.572 59.486 58.200 -0.477 0.000 0.983 168 S CB -0.262 62.744 63.200 -0.323 0.000 0.803 168 S HN 0.468 nan 8.310 nan 0.000 0.480 169 R N 1.079 121.447 120.500 -0.220 0.000 2.237 169 R HA 0.134 4.478 4.340 0.007 0.000 0.219 169 R C 1.609 177.881 176.300 -0.046 0.000 1.080 169 R CA 0.495 56.525 56.100 -0.118 0.000 0.995 169 R CB -0.685 29.541 30.300 -0.125 0.000 0.875 169 R HN 0.650 nan 8.270 nan 0.000 0.462 170 G N 1.349 110.123 108.800 -0.042 0.000 2.176 170 G HA2 -0.268 3.696 3.960 0.007 0.000 0.252 170 G HA3 -0.268 3.696 3.960 0.007 0.000 0.252 170 G C 0.020 174.974 174.900 0.091 0.000 1.024 170 G CA -0.012 45.114 45.100 0.044 0.000 0.755 170 G HN 0.248 nan 8.290 nan 0.000 0.507 171 I N 0.393 120.996 120.570 0.056 0.000 2.378 171 I HA 0.470 4.644 4.170 0.007 0.000 0.291 171 I C 0.565 176.720 176.117 0.063 0.000 0.992 171 I CA -1.117 60.225 61.300 0.069 0.000 1.154 171 I CB 1.558 39.586 38.000 0.047 0.000 1.315 171 I HN -0.033 nan 8.210 nan 0.000 0.448 172 I N 6.579 127.159 120.570 0.016 0.000 2.342 172 I HA 0.342 4.516 4.170 0.007 0.000 0.291 172 I C 0.127 176.235 176.117 -0.015 0.000 1.010 172 I CA -0.350 60.935 61.300 -0.025 0.000 1.308 172 I CB 0.535 38.457 38.000 -0.131 0.000 1.400 172 I HN 0.435 nan 8.210 nan 0.000 0.488 173 R N 6.598 127.056 120.500 -0.070 0.000 2.445 173 R HA 0.575 4.919 4.340 0.007 0.000 0.308 173 R C -1.038 175.155 176.300 -0.179 0.000 0.961 173 R CA -0.982 55.031 56.100 -0.146 0.000 0.862 173 R CB 2.064 32.215 30.300 -0.247 0.000 1.144 173 R HN 0.422 nan 8.270 nan 0.000 0.447 174 I N 4.989 125.467 120.570 -0.155 0.000 2.312 174 I HA 0.308 4.482 4.170 0.007 0.000 0.290 174 I C 0.074 176.078 176.117 -0.188 0.000 1.008 174 I CA -0.588 60.643 61.300 -0.114 0.000 1.226 174 I CB 1.010 38.996 38.000 -0.025 0.000 1.371 174 I HN 0.442 nan 8.210 nan 0.000 0.468 175 I N 5.711 126.147 120.570 -0.223 0.000 2.404 175 I HA 0.239 4.413 4.170 0.007 0.000 0.293 175 I C 0.411 176.442 176.117 -0.144 0.000 0.992 175 I CA -0.693 60.452 61.300 -0.259 0.000 1.149 175 I CB 1.534 39.311 38.000 -0.372 0.000 1.315 175 I HN 0.471 nan 8.210 nan 0.000 0.446 176 N N 8.743 127.388 118.700 -0.092 0.000 2.405 176 N HA 0.169 4.913 4.740 0.007 0.000 0.260 176 N C -1.968 173.531 175.510 -0.018 0.000 1.152 176 N CA -1.596 51.438 53.050 -0.028 0.000 0.948 176 N CB 1.507 39.986 38.487 -0.014 0.000 1.111 176 N HN 0.248 nan 8.380 nan 0.000 0.485 177 P HA 0.020 nan 4.420 nan 0.000 0.225 177 P C 1.441 178.779 177.300 0.064 0.000 1.156 177 P CA 0.709 63.848 63.100 0.065 0.000 0.787 177 P CB 0.490 32.342 31.700 0.254 0.000 0.802 178 I N -0.252 120.344 120.570 0.043 0.000 2.163 178 I HA -0.198 3.977 4.170 0.007 0.000 0.240 178 I C 2.106 178.225 176.117 0.004 0.000 1.081 178 I CA 2.301 63.610 61.300 0.014 0.000 1.353 178 I CB -0.975 37.010 38.000 -0.025 0.000 1.054 178 I HN 0.088 nan 8.210 nan 0.000 0.407 179 T N -3.211 111.343 114.554 0.000 0.000 3.044 179 T HA 0.121 4.475 4.350 0.007 0.000 0.250 179 T C 1.072 175.782 174.700 0.017 0.000 1.081 179 T CA -0.163 61.939 62.100 0.003 0.000 1.040 179 T CB 0.454 69.323 68.868 0.001 0.000 0.962 179 T HN 0.169 nan 8.240 nan 0.000 0.506 180 M N 0.289 119.897 119.600 0.015 0.000 2.818 180 M HA -0.172 4.312 4.480 0.007 0.000 0.194 180 M C -0.369 175.979 176.300 0.080 0.000 0.586 180 M CA 0.543 55.865 55.300 0.037 0.000 0.664 180 M CB -2.899 29.744 32.600 0.071 0.000 2.418 180 M HN 0.571 nan 8.290 nan 0.000 0.517 181 Q N -0.341 119.478 119.800 0.032 0.000 2.332 181 Q HA 0.278 4.622 4.340 0.007 0.000 0.263 181 Q C 0.494 176.457 176.000 -0.061 0.000 0.979 181 Q CA -0.088 55.736 55.803 0.034 0.000 0.885 181 Q CB 1.565 30.312 28.738 0.015 0.000 1.218 181 Q HN 0.483 nan 8.270 nan 0.000 0.405 182 C N 4.963 124.220 119.300 -0.072 0.000 2.540 182 C HA 0.217 4.681 4.460 0.007 0.000 0.377 182 C C 1.551 176.491 174.990 -0.083 0.000 1.274 182 C CA -0.389 58.514 59.018 -0.192 0.000 1.718 182 C CB -1.453 26.166 27.740 -0.202 0.000 2.391 182 C HN 0.934 nan 8.230 nan 0.000 0.565 183 I N 4.330 124.842 120.570 -0.096 0.000 2.286 183 I HA 0.008 4.182 4.170 0.007 0.000 0.245 183 I C 1.217 177.286 176.117 -0.080 0.000 1.104 183 I CA 1.163 62.425 61.300 -0.064 0.000 1.397 183 I CB -0.279 37.690 38.000 -0.052 0.000 1.072 183 I HN 0.767 nan 8.210 nan 0.000 0.417 184 K N 0.297 120.622 120.400 -0.126 0.000 2.658 184 K HA 0.343 4.667 4.320 0.007 0.000 0.293 184 K C -1.293 175.145 176.600 -0.270 0.000 1.026 184 K CA -0.885 55.272 56.287 -0.216 0.000 0.871 184 K CB 1.698 34.003 32.500 -0.325 0.000 1.524 184 K HN 0.061 nan 8.250 nan 0.000 0.400 185 H N -0.944 117.832 119.070 -0.490 0.000 2.980 185 H HA 0.487 5.047 4.556 0.007 0.000 0.367 185 H C -1.712 173.202 175.328 -0.690 0.000 1.206 185 H CA -0.788 54.966 56.048 -0.489 0.000 1.126 185 H CB 1.315 30.939 29.762 -0.230 0.000 1.838 185 H HN 0.599 nan 8.280 nan 0.000 0.552 186 Y N 0.395 120.571 120.300 -0.206 0.000 2.361 186 Y HA 0.455 5.010 4.550 0.007 0.000 0.337 186 Y C -0.258 175.510 175.900 -0.219 0.000 0.965 186 Y CA -0.850 57.014 58.100 -0.393 0.000 1.091 186 Y CB 2.335 40.213 38.460 -0.970 0.000 1.182 186 Y HN 0.423 nan 8.280 nan 0.000 0.450 187 V N 1.865 121.833 119.914 0.090 0.000 2.667 187 V HA 0.893 5.017 4.120 0.007 0.000 0.308 187 V C 0.319 176.579 176.094 0.276 0.000 1.048 187 V CA 0.141 62.537 62.300 0.161 0.000 0.928 187 V CB 1.466 33.378 31.823 0.149 0.000 1.004 187 V HN 1.038 nan 8.190 nan 0.000 0.444 188 G N 0.817 109.772 108.800 0.259 0.000 4.308 188 G HA2 0.010 3.975 3.960 0.007 0.000 0.198 188 G HA3 0.010 3.975 3.960 0.007 0.000 0.198 188 G C 0.156 175.134 174.900 0.129 0.000 0.980 188 G CA -0.455 44.777 45.100 0.218 0.000 0.961 188 G HN 0.587 nan 8.290 nan 0.000 0.318 189 H N 1.258 120.454 119.070 0.210 0.000 3.092 189 H HA 0.132 4.692 4.556 0.007 0.000 0.332 189 H C 1.817 177.185 175.328 0.067 0.000 1.029 189 H CA 1.240 57.363 56.048 0.125 0.000 1.376 189 H CB 1.239 31.082 29.762 0.135 0.000 1.329 189 H HN 0.347 nan 8.280 nan 0.000 0.598 190 G N 2.273 111.180 108.800 0.179 0.000 2.559 190 G HA2 -0.119 3.845 3.960 0.007 0.000 0.216 190 G HA3 -0.119 3.845 3.960 0.007 0.000 0.216 190 G C 0.691 175.625 174.900 0.056 0.000 1.126 190 G CA 0.882 46.026 45.100 0.074 0.000 0.778 190 G HN 0.750 nan 8.290 nan 0.000 0.543 191 N N -2.497 116.250 118.700 0.079 0.000 3.569 191 N HA 0.238 4.982 4.740 0.007 0.000 0.348 191 N C -0.261 175.261 175.510 0.021 0.000 1.002 191 N CA -0.487 52.593 53.050 0.051 0.000 0.847 191 N CB -0.466 38.033 38.487 0.021 0.000 3.501 191 N HN 0.167 nan 8.380 nan 0.000 0.796 192 A N 1.236 124.059 122.820 0.004 0.000 2.587 192 A HA 0.232 4.556 4.320 0.007 0.000 0.235 192 A C -0.288 177.280 177.584 -0.026 0.000 1.044 192 A CA 0.726 52.756 52.037 -0.011 0.000 0.754 192 A CB -0.680 18.377 19.000 0.095 0.000 0.968 192 A HN 0.349 nan 8.150 nan 0.000 0.509 193 I N 2.926 123.471 120.570 -0.041 0.000 2.315 193 I HA 0.150 4.324 4.170 0.007 0.000 0.291 193 I C 0.646 176.840 176.117 0.129 0.000 1.006 193 I CA -0.413 60.861 61.300 -0.043 0.000 1.265 193 I CB 1.289 39.265 38.000 -0.040 0.000 1.387 193 I HN 0.708 nan 8.210 nan 0.000 0.475 194 N N 4.211 122.990 118.700 0.132 0.000 2.409 194 N HA 0.054 4.798 4.740 0.007 0.000 0.174 194 N C 0.108 175.766 175.510 0.247 0.000 1.037 194 N CA 0.580 53.796 53.050 0.277 0.000 0.898 194 N CB 0.516 39.144 38.487 0.235 0.000 1.010 194 N HN 0.637 nan 8.380 nan 0.000 0.445 195 E N -0.331 119.934 120.200 0.109 0.000 2.372 195 E HA 0.435 4.789 4.350 0.007 0.000 0.279 195 E C -1.669 174.947 176.600 0.028 0.000 0.946 195 E CA -0.445 55.993 56.400 0.065 0.000 0.769 195 E CB 1.642 31.347 29.700 0.008 0.000 1.230 195 E HN -0.120 nan 8.360 nan 0.000 0.442 196 L N 2.919 124.152 121.223 0.017 0.000 2.365 196 L HA 0.653 4.997 4.340 0.007 0.000 0.273 196 L C -0.697 176.160 176.870 -0.022 0.000 1.000 196 L CA -0.947 53.872 54.840 -0.035 0.000 0.819 196 L CB 1.690 43.703 42.059 -0.076 0.000 1.284 196 L HN 0.298 nan 8.230 nan 0.000 0.418 197 K N 2.717 123.091 120.400 -0.042 0.000 2.501 197 K HA 0.504 4.828 4.320 0.007 0.000 0.252 197 K C -1.363 175.308 176.600 0.118 0.000 0.934 197 K CA -0.542 55.808 56.287 0.105 0.000 0.797 197 K CB 2.636 35.246 32.500 0.183 0.000 1.270 197 K HN 0.193 nan 8.250 nan 0.000 0.431 198 F N 1.439 121.564 119.950 0.291 0.000 2.385 198 F HA 0.202 4.733 4.527 0.007 0.000 0.336 198 F C 1.441 177.255 175.800 0.024 0.000 1.100 198 F CA -0.407 57.722 58.000 0.215 0.000 1.116 198 F CB 0.682 39.773 39.000 0.151 0.000 1.166 198 F HN 0.395 nan 8.300 nan 0.000 0.511 199 H N 5.577 124.505 119.070 -0.236 0.000 3.001 199 H HA 0.006 4.567 4.556 0.007 0.000 0.334 199 H C -1.566 173.594 175.328 -0.280 0.000 1.034 199 H CA -0.866 54.661 56.048 -0.868 0.000 1.420 199 H CB 1.395 30.854 29.762 -0.504 0.000 1.405 199 H HN 0.336 nan 8.280 nan 0.000 0.593 200 P HA -0.061 nan 4.420 nan 0.000 0.223 200 P C 0.955 178.350 177.300 0.159 0.000 1.151 200 P CA 1.018 64.124 63.100 0.009 0.000 0.787 200 P CB 0.542 32.197 31.700 -0.075 0.000 0.788 201 R N -1.039 119.652 120.500 0.318 0.000 2.279 201 R HA 0.153 4.497 4.340 0.007 0.000 0.195 201 R C 0.218 176.608 176.300 0.149 0.000 0.905 201 R CA 0.246 56.494 56.100 0.246 0.000 1.044 201 R CB 0.220 30.666 30.300 0.242 0.000 1.056 201 R HN 0.147 nan 8.270 nan 0.000 0.535 202 D N 1.398 121.862 120.400 0.106 0.000 2.505 202 D HA 0.173 4.817 4.640 0.007 0.000 0.250 202 D C -1.877 174.408 176.300 -0.025 0.000 1.164 202 D CA -2.216 51.747 54.000 -0.062 0.000 0.870 202 D CB 2.243 42.884 40.800 -0.265 0.000 1.160 202 D HN -0.140 nan 8.370 nan 0.000 0.549 203 P HA -0.035 nan 4.420 nan 0.000 0.230 203 P C 0.492 177.676 177.300 -0.193 0.000 1.158 203 P CA 0.416 63.279 63.100 -0.396 0.000 0.769 203 P CB 0.612 31.658 31.700 -1.089 0.000 0.807 204 N N -0.254 118.435 118.700 -0.018 0.000 2.422 204 N HA 0.075 4.819 4.740 0.007 0.000 0.181 204 N C 0.623 176.227 175.510 0.158 0.000 1.080 204 N CA 0.311 53.409 53.050 0.081 0.000 0.893 204 N CB 0.201 38.745 38.487 0.094 0.000 0.973 204 N HN 0.285 nan 8.380 nan 0.000 0.456 205 L N 1.960 123.295 121.223 0.186 0.000 2.259 205 L HA 0.318 4.662 4.340 0.007 0.000 0.288 205 L C -0.613 176.414 176.870 0.261 0.000 1.051 205 L CA -0.643 54.304 54.840 0.178 0.000 0.824 205 L CB 0.936 43.053 42.059 0.096 0.000 1.206 205 L HN -0.085 nan 8.230 nan 0.000 0.429 206 L N 4.953 126.257 121.223 0.135 0.000 2.296 206 L HA 0.541 4.885 4.340 0.007 0.000 0.286 206 L C -0.859 176.079 176.870 0.112 0.000 1.023 206 L CA -0.363 54.399 54.840 -0.130 0.000 0.812 206 L CB 1.653 43.493 42.059 -0.365 0.000 1.223 206 L HN 0.417 nan 8.230 nan 0.000 0.421 207 L N 4.982 126.259 121.223 0.089 0.000 2.307 207 L HA 0.742 5.086 4.340 0.007 0.000 0.284 207 L C -0.369 176.546 176.870 0.074 0.000 1.023 207 L CA 0.226 55.122 54.840 0.093 0.000 0.810 207 L CB 1.622 43.632 42.059 -0.082 0.000 1.231 207 L HN 0.819 nan 8.230 nan 0.000 0.423 208 S N 4.353 120.176 115.700 0.205 0.000 2.513 208 S HA 0.837 5.311 4.470 0.007 0.000 0.299 208 S C -0.562 174.128 174.600 0.149 0.000 1.087 208 S CA -0.503 57.826 58.200 0.215 0.000 1.012 208 S CB 1.647 65.113 63.200 0.444 0.000 1.044 208 S HN 0.918 nan 8.310 nan 0.000 0.485 209 V N -0.330 119.579 119.914 -0.008 0.000 2.680 209 V HA 0.942 5.066 4.120 0.007 0.000 0.309 209 V C -0.333 175.643 176.094 -0.195 0.000 1.052 209 V CA -0.412 61.844 62.300 -0.073 0.000 0.908 209 V CB 1.320 33.104 31.823 -0.064 0.000 1.001 209 V HN 1.044 nan 8.190 nan 0.000 0.431 210 S N 2.594 118.162 115.700 -0.220 0.000 2.570 210 S HA 0.434 4.908 4.470 0.007 0.000 0.286 210 S C 0.647 175.210 174.600 -0.062 0.000 1.099 210 S CA -0.326 57.714 58.200 -0.267 0.000 0.913 210 S CB 2.054 64.913 63.200 -0.568 0.000 1.085 210 S HN 1.101 nan 8.310 nan 0.000 0.480 211 K N 1.357 121.743 120.400 -0.024 0.000 2.286 211 K HA -0.161 4.163 4.320 0.007 0.000 0.203 211 K C 0.848 177.496 176.600 0.081 0.000 1.045 211 K CA 2.242 58.551 56.287 0.037 0.000 0.935 211 K CB -0.235 32.288 32.500 0.039 0.000 0.737 211 K HN 0.718 nan 8.250 nan 0.000 0.460 212 D N -0.964 119.451 120.400 0.026 0.000 2.352 212 D HA -0.132 4.513 4.640 0.007 0.000 0.232 212 D C -0.330 175.942 176.300 -0.046 0.000 1.055 212 D CA 0.627 54.584 54.000 -0.071 0.000 0.891 212 D CB -0.504 40.299 40.800 0.005 0.000 0.897 212 D HN 0.601 nan 8.370 nan 0.000 0.529 213 H N -2.915 116.166 119.070 0.018 0.000 3.636 213 H HA -0.124 4.436 4.556 0.007 0.000 0.179 213 H C 0.240 175.626 175.328 0.097 0.000 0.968 213 H CA 0.145 56.220 56.048 0.045 0.000 1.220 213 H CB -1.561 28.233 29.762 0.052 0.000 1.023 213 H HN 0.409 nan 8.280 nan 0.000 0.366 214 A N 0.832 123.772 122.820 0.200 0.000 2.354 214 A HA 0.708 5.032 4.320 0.007 0.000 0.321 214 A C -0.425 177.260 177.584 0.168 0.000 1.125 214 A CA -0.676 51.463 52.037 0.169 0.000 0.799 214 A CB 1.358 20.441 19.000 0.138 0.000 1.293 214 A HN 0.090 nan 8.150 nan 0.000 0.452 215 L N 0.649 121.925 121.223 0.087 0.000 2.334 215 L HA 0.667 5.011 4.340 0.007 0.000 0.275 215 L C 0.479 177.448 176.870 0.166 0.000 1.036 215 L CA 0.025 54.920 54.840 0.092 0.000 0.807 215 L CB 1.370 43.320 42.059 -0.181 0.000 1.231 215 L HN 0.734 nan 8.230 nan 0.000 0.438 216 R N 1.665 122.261 120.500 0.159 0.000 2.621 216 R HA 0.668 5.012 4.340 0.007 0.000 0.292 216 R C -1.585 174.650 176.300 -0.107 0.000 0.969 216 R CA -0.961 55.064 56.100 -0.124 0.000 0.887 216 R CB 2.254 32.279 30.300 -0.459 0.000 1.180 216 R HN 0.341 nan 8.270 nan 0.000 0.450 217 L N 3.329 124.445 121.223 -0.179 0.000 2.287 217 L HA 0.522 4.866 4.340 0.007 0.000 0.287 217 L C -1.635 175.064 176.870 -0.286 0.000 1.022 217 L CA -0.306 54.507 54.840 -0.045 0.000 0.814 217 L CB 0.709 42.886 42.059 0.196 0.000 1.217 217 L HN 0.522 nan 8.230 nan 0.000 0.420 218 W N 3.531 124.766 121.300 -0.108 0.000 2.627 218 W HA 0.482 5.146 4.660 0.007 0.000 0.339 218 W C 0.055 176.441 176.519 -0.223 0.000 1.058 218 W CA -0.512 56.688 57.345 -0.242 0.000 1.223 218 W CB 0.961 30.161 29.460 -0.433 0.000 1.389 218 W HN 0.450 nan 8.180 nan 0.000 0.541 219 N N 3.531 122.199 118.700 -0.054 0.000 2.501 219 N HA 0.164 4.908 4.740 0.007 0.000 0.245 219 N C 0.134 175.583 175.510 -0.101 0.000 0.974 219 N CA -0.441 52.516 53.050 -0.155 0.000 0.941 219 N CB 0.725 38.986 38.487 -0.377 0.000 1.122 219 N HN 0.611 nan 8.380 nan 0.000 0.507 220 I N 0.790 121.349 120.570 -0.018 0.000 3.749 220 I HA 0.154 4.328 4.170 0.007 0.000 0.314 220 I C 1.346 177.523 176.117 0.100 0.000 1.267 220 I CA 0.114 61.465 61.300 0.086 0.000 1.169 220 I CB 0.311 38.411 38.000 0.167 0.000 1.009 220 I HN 0.349 nan 8.210 nan 0.000 0.444 221 Q N 2.265 122.082 119.800 0.028 0.000 2.107 221 Q HA -0.064 4.280 4.340 0.007 0.000 0.195 221 Q C 2.044 178.064 176.000 0.032 0.000 0.964 221 Q CA 2.530 58.361 55.803 0.047 0.000 0.833 221 Q CB -0.265 28.532 28.738 0.099 0.000 0.910 221 Q HN 0.577 nan 8.270 nan 0.000 0.465 222 T N -2.422 112.110 114.554 -0.037 0.000 3.086 222 T HA 0.162 4.516 4.350 0.007 0.000 0.250 222 T C -0.426 174.295 174.700 0.036 0.000 1.074 222 T CA 0.303 62.394 62.100 -0.015 0.000 0.988 222 T CB -0.052 68.766 68.868 -0.083 0.000 0.988 222 T HN 0.341 nan 8.240 nan 0.000 0.530 223 D N 2.079 122.528 120.400 0.081 0.000 2.723 223 D HA -0.123 4.521 4.640 0.007 0.000 0.236 223 D C -0.105 176.293 176.300 0.163 0.000 1.138 223 D CA 1.448 55.596 54.000 0.247 0.000 0.676 223 D CB -2.008 38.952 40.800 0.265 0.000 1.069 223 D HN 0.774 nan 8.370 nan 0.000 0.430 224 T N -2.301 112.232 114.554 -0.034 0.000 2.855 224 T HA 0.558 4.912 4.350 0.007 0.000 0.281 224 T C 0.091 174.723 174.700 -0.113 0.000 1.007 224 T CA -1.155 60.835 62.100 -0.183 0.000 1.009 224 T CB 2.570 71.002 68.868 -0.727 0.000 0.983 224 T HN 0.078 nan 8.240 nan 0.000 0.455 225 L N 4.440 125.592 121.223 -0.119 0.000 2.325 225 L HA 0.345 4.689 4.340 0.007 0.000 0.284 225 L C 0.947 177.693 176.870 -0.208 0.000 1.089 225 L CA 0.015 54.608 54.840 -0.412 0.000 0.836 225 L CB 0.125 41.820 42.059 -0.606 0.000 1.184 225 L HN 0.711 nan 8.230 nan 0.000 0.444 226 V N 4.654 124.431 119.914 -0.229 0.000 2.407 226 V HA 0.287 4.411 4.120 0.007 0.000 0.245 226 V C 0.992 177.001 176.094 -0.140 0.000 1.041 226 V CA 1.178 63.451 62.300 -0.044 0.000 1.040 226 V CB -0.912 30.884 31.823 -0.045 0.000 0.671 226 V HN 0.913 nan 8.190 nan 0.000 0.455 227 A N -0.822 121.815 122.820 -0.304 0.000 2.608 227 A HA 0.761 5.086 4.320 0.007 0.000 0.292 227 A C -1.510 175.725 177.584 -0.582 0.000 1.066 227 A CA -0.499 51.252 52.037 -0.476 0.000 0.676 227 A CB 1.270 19.902 19.000 -0.614 0.000 1.277 227 A HN 0.138 nan 8.150 nan 0.000 0.413 228 I N 0.760 120.942 120.570 -0.647 0.000 2.436 228 I HA 0.453 4.627 4.170 0.007 0.000 0.289 228 I C -1.400 174.347 176.117 -0.617 0.000 1.010 228 I CA -0.195 60.813 61.300 -0.486 0.000 1.098 228 I CB 1.645 39.452 38.000 -0.321 0.000 1.266 228 I HN 0.510 nan 8.210 nan 0.000 0.434 229 F N 4.845 124.579 119.950 -0.359 0.000 2.332 229 F HA 0.713 5.245 4.527 0.007 0.000 0.368 229 F C 0.854 176.414 175.800 -0.400 0.000 1.110 229 F CA -0.253 57.382 58.000 -0.607 0.000 1.087 229 F CB 1.293 39.500 39.000 -1.322 0.000 1.235 229 F HN 0.565 nan 8.300 nan 0.000 0.470 230 G N 0.673 109.512 108.800 0.065 0.000 3.000 230 G HA2 0.646 4.610 3.960 0.007 0.000 0.170 230 G HA3 0.646 4.610 3.960 0.007 0.000 0.170 230 G C -0.213 174.768 174.900 0.136 0.000 1.160 230 G CA -0.214 44.982 45.100 0.159 0.000 0.945 230 G HN 1.035 nan 8.290 nan 0.000 0.593 231 G N -2.169 106.518 108.800 -0.187 0.000 2.795 231 G HA2 0.116 4.080 3.960 0.007 0.000 0.664 231 G HA3 0.116 4.080 3.960 0.007 0.000 0.664 231 G C 0.897 175.629 174.900 -0.280 0.000 1.381 231 G CA 0.335 45.059 45.100 -0.627 0.000 0.853 231 G HN 1.486 nan 8.290 nan 0.000 0.545 232 V N 0.052 119.786 119.914 -0.299 0.000 2.392 232 V HA -0.128 3.996 4.120 0.007 0.000 0.249 232 V C 2.421 178.451 176.094 -0.107 0.000 1.059 232 V CA 2.706 64.918 62.300 -0.147 0.000 1.051 232 V CB -0.449 31.309 31.823 -0.109 0.000 0.658 232 V HN 0.693 nan 8.190 nan 0.000 0.455 233 E N 0.482 120.590 120.200 -0.154 0.000 2.489 233 E HA 0.160 4.514 4.350 0.007 0.000 0.193 233 E C 1.231 177.783 176.600 -0.079 0.000 1.057 233 E CA 0.531 56.879 56.400 -0.085 0.000 0.866 233 E CB -0.032 29.681 29.700 0.022 0.000 0.916 233 E HN 0.626 nan 8.360 nan 0.000 0.500 234 G N -0.038 108.764 108.800 0.002 0.000 2.494 234 G HA2 0.057 4.021 3.960 0.007 0.000 0.270 234 G HA3 0.057 4.021 3.960 0.007 0.000 0.270 234 G C -0.012 174.910 174.900 0.037 0.000 1.423 234 G CA -0.544 44.666 45.100 0.182 0.000 1.055 234 G HN 0.123 nan 8.290 nan 0.000 0.536 235 H N -0.394 118.802 119.070 0.210 0.000 2.897 235 H HA 0.122 4.682 4.556 0.007 0.000 0.347 235 H C 0.744 176.044 175.328 -0.047 0.000 1.068 235 H CA 0.666 56.751 56.048 0.063 0.000 1.426 235 H CB 1.136 30.941 29.762 0.071 0.000 1.410 235 H HN 0.376 nan 8.280 nan 0.000 0.597 236 R N 0.949 121.415 120.500 -0.057 0.000 2.432 236 R HA 0.113 4.457 4.340 0.007 0.000 0.260 236 R C -0.207 175.724 176.300 -0.615 0.000 0.935 236 R CA -0.019 55.955 56.100 -0.210 0.000 1.080 236 R CB 0.724 30.954 30.300 -0.117 0.000 1.155 236 R HN 0.547 nan 8.270 nan 0.000 0.531 237 D N 0.081 120.017 120.400 -0.773 0.000 2.768 237 D HA 0.079 4.723 4.640 0.007 0.000 0.327 237 D C -1.062 174.925 176.300 -0.523 0.000 1.302 237 D CA -0.669 52.828 54.000 -0.838 0.000 0.897 237 D CB 1.181 41.741 40.800 -0.400 0.000 1.420 237 D HN -0.110 nan 8.370 nan 0.000 0.494 238 E N 0.313 120.356 120.200 -0.262 0.000 2.608 238 E HA 0.123 4.477 4.350 0.007 0.000 0.259 238 E C -0.198 176.264 176.600 -0.230 0.000 0.951 238 E CA 0.247 56.569 56.400 -0.131 0.000 0.945 238 E CB 0.707 30.292 29.700 -0.191 0.000 0.916 238 E HN 0.086 nan 8.360 nan 0.000 0.477 239 V N 5.361 125.170 119.914 -0.175 0.000 2.461 239 V HA 0.017 4.141 4.120 0.007 0.000 0.275 239 V C 1.138 177.135 176.094 -0.160 0.000 1.047 239 V CA 0.039 62.170 62.300 -0.280 0.000 0.955 239 V CB 0.840 32.520 31.823 -0.238 0.000 0.988 239 V HN 0.642 nan 8.190 nan 0.000 0.471 240 L N 2.835 123.962 121.223 -0.159 0.000 2.537 240 L HA 0.327 4.671 4.340 0.007 0.000 0.224 240 L C 0.927 177.762 176.870 -0.058 0.000 1.065 240 L CA 0.631 55.442 54.840 -0.047 0.000 0.860 240 L CB 0.649 42.686 42.059 -0.037 0.000 1.086 240 L HN 0.705 nan 8.230 nan 0.000 0.482 241 S N -0.983 114.662 115.700 -0.092 0.000 2.565 241 S HA 0.841 5.315 4.470 0.007 0.000 0.269 241 S C -1.740 172.826 174.600 -0.055 0.000 1.153 241 S CA -0.068 58.080 58.200 -0.086 0.000 0.835 241 S CB 2.046 65.174 63.200 -0.121 0.000 1.122 241 S HN 0.127 nan 8.310 nan 0.000 0.462 242 A N 1.844 124.637 122.820 -0.045 0.000 2.612 242 A HA 0.754 5.079 4.320 0.007 0.000 0.293 242 A C -2.015 175.564 177.584 -0.008 0.000 1.075 242 A CA -0.507 51.517 52.037 -0.022 0.000 0.680 242 A CB 1.871 20.828 19.000 -0.071 0.000 1.279 242 A HN 0.734 nan 8.150 nan 0.000 0.411 243 D N -0.649 119.785 120.400 0.056 0.000 2.947 243 D HA 0.559 5.203 4.640 0.007 0.000 0.224 243 D C -1.615 174.864 176.300 0.298 0.000 1.230 243 D CA -0.074 54.035 54.000 0.182 0.000 0.871 243 D CB 0.910 41.869 40.800 0.265 0.000 1.671 243 D HN 0.356 nan 8.370 nan 0.000 0.507 244 Y N 1.894 122.316 120.300 0.203 0.000 2.346 244 Y HA 0.164 4.718 4.550 0.007 0.000 0.330 244 Y C 1.245 177.086 175.900 -0.098 0.000 1.178 244 Y CA -0.261 57.861 58.100 0.037 0.000 1.331 244 Y CB 0.551 38.948 38.460 -0.104 0.000 1.253 244 Y HN 0.374 nan 8.280 nan 0.000 0.529 245 D N 1.535 121.651 120.400 -0.474 0.000 2.372 245 D HA -0.088 4.556 4.640 0.007 0.000 0.243 245 D C 1.265 177.377 176.300 -0.312 0.000 1.297 245 D CA -0.391 53.092 54.000 -0.861 0.000 0.958 245 D CB 0.450 40.448 40.800 -1.337 0.000 1.114 245 D HN 0.549 nan 8.370 nan 0.000 0.496 246 L N -0.665 120.408 121.223 -0.249 0.000 2.021 246 L HA -0.203 4.141 4.340 0.007 0.000 0.215 246 L C 1.949 178.746 176.870 -0.121 0.000 1.074 246 L CA 1.807 56.570 54.840 -0.129 0.000 0.760 246 L CB -0.414 41.587 42.059 -0.097 0.000 0.889 246 L HN 0.509 nan 8.230 nan 0.000 0.433 247 L N -1.066 120.073 121.223 -0.139 0.000 2.607 247 L HA 0.289 4.633 4.340 0.007 0.000 0.228 247 L C 1.348 178.153 176.870 -0.109 0.000 1.123 247 L CA 0.404 55.197 54.840 -0.079 0.000 0.890 247 L CB -0.598 41.436 42.059 -0.041 0.000 1.103 247 L HN 0.537 nan 8.230 nan 0.000 0.468 248 G N 1.003 109.655 108.800 -0.247 0.000 2.198 248 G HA2 -0.276 3.688 3.960 0.007 0.000 0.257 248 G HA3 -0.276 3.688 3.960 0.007 0.000 0.257 248 G C 0.566 175.464 174.900 -0.003 0.000 1.042 248 G CA 0.459 45.318 45.100 -0.402 0.000 0.791 248 G HN 0.515 nan 8.290 nan 0.000 0.502 249 E N -0.425 119.760 120.200 -0.025 0.000 2.318 249 E HA 0.091 4.445 4.350 0.007 0.000 0.193 249 E C 1.281 177.909 176.600 0.047 0.000 0.998 249 E CA 1.149 57.569 56.400 0.034 0.000 0.859 249 E CB 0.176 29.864 29.700 -0.019 0.000 0.812 249 E HN 0.815 nan 8.360 nan 0.000 0.492 250 K N 0.049 120.439 120.400 -0.016 0.000 2.555 250 K HA 0.520 4.844 4.320 0.007 0.000 0.279 250 K C -1.233 175.416 176.600 0.082 0.000 0.986 250 K CA -0.729 55.587 56.287 0.049 0.000 0.880 250 K CB 1.651 34.166 32.500 0.026 0.000 1.474 250 K HN -0.166 nan 8.250 nan 0.000 0.433 251 I N 1.183 121.881 120.570 0.212 0.000 2.509 251 I HA 0.356 4.530 4.170 0.007 0.000 0.293 251 I C -1.038 175.369 176.117 0.484 0.000 1.020 251 I CA -1.099 60.342 61.300 0.235 0.000 1.088 251 I CB 2.161 40.103 38.000 -0.097 0.000 1.267 251 I HN 0.625 nan 8.210 nan 0.000 0.430 252 M N 5.932 125.840 119.600 0.515 0.000 2.227 252 M HA 0.471 4.955 4.480 0.007 0.000 0.335 252 M C -0.395 176.040 176.300 0.224 0.000 1.053 252 M CA -0.087 55.377 55.300 0.274 0.000 0.973 252 M CB 1.377 33.879 32.600 -0.165 0.000 1.623 252 M HN 0.625 nan 8.290 nan 0.000 0.434 253 S N 3.978 119.882 115.700 0.339 0.000 2.648 253 S HA 0.980 5.455 4.470 0.007 0.000 0.305 253 S C -0.582 174.211 174.600 0.322 0.000 1.094 253 S CA -0.577 57.812 58.200 0.314 0.000 0.983 253 S CB 1.252 64.742 63.200 0.484 0.000 1.101 253 S HN 1.224 nan 8.310 nan 0.000 0.514 254 C N -1.044 118.326 119.300 0.116 0.000 3.288 254 C HA 1.054 5.518 4.460 0.007 0.000 0.318 254 C C 0.307 175.184 174.990 -0.188 0.000 1.356 254 C CA 0.171 59.238 59.018 0.081 0.000 1.359 254 C CB 0.842 28.643 27.740 0.103 0.000 1.688 254 C HN 1.551 nan 8.230 nan 0.000 0.467 255 G N 0.290 109.002 108.800 -0.147 0.000 2.578 255 G HA2 0.432 4.396 3.960 0.007 0.000 0.302 255 G HA3 0.432 4.396 3.960 0.007 0.000 0.302 255 G C -0.097 174.689 174.900 -0.190 0.000 1.243 255 G CA -0.341 44.611 45.100 -0.246 0.000 0.843 255 G HN 0.775 nan 8.290 nan 0.000 0.486 256 M N 0.918 120.293 119.600 -0.375 0.000 2.460 256 M HA 0.026 4.511 4.480 0.007 0.000 0.263 256 M C 1.719 177.976 176.300 -0.071 0.000 1.071 256 M CA 1.567 56.543 55.300 -0.538 0.000 1.096 256 M CB -0.212 31.800 32.600 -0.979 0.000 1.408 256 M HN 0.606 nan 8.290 nan 0.000 0.463 257 D N -1.310 119.060 120.400 -0.049 0.000 2.352 257 D HA -0.130 4.514 4.640 0.007 0.000 0.232 257 D C 0.264 176.614 176.300 0.083 0.000 1.055 257 D CA 0.485 54.466 54.000 -0.031 0.000 0.891 257 D CB -0.874 39.897 40.800 -0.049 0.000 0.897 257 D HN 0.578 nan 8.370 nan 0.000 0.529 258 H N -1.944 117.138 119.070 0.021 0.000 3.641 258 H HA -0.184 4.376 4.556 0.008 0.000 0.193 258 H C -0.035 175.313 175.328 0.032 0.000 1.013 258 H CA 0.579 56.650 56.048 0.039 0.000 1.212 258 H CB -1.793 27.981 29.762 0.020 0.000 1.089 258 H HN 0.417 nan 8.280 nan 0.000 0.339 259 S N 0.740 116.539 115.700 0.165 0.000 2.651 259 S HA 0.694 5.168 4.470 0.007 0.000 0.291 259 S C -0.181 174.526 174.600 0.179 0.000 1.141 259 S CA -0.971 57.286 58.200 0.095 0.000 1.027 259 S CB 2.612 65.816 63.200 0.007 0.000 1.043 259 S HN 0.250 nan 8.310 nan 0.000 0.530 260 L N 1.775 123.066 121.223 0.113 0.000 2.333 260 L HA 0.595 4.939 4.340 0.007 0.000 0.280 260 L C -0.200 176.756 176.870 0.143 0.000 1.004 260 L CA -0.341 54.635 54.840 0.226 0.000 0.820 260 L CB 1.864 44.124 42.059 0.336 0.000 1.247 260 L HN 0.722 nan 8.230 nan 0.000 0.416 261 K N 3.267 123.760 120.400 0.154 0.000 2.378 261 K HA 0.617 4.941 4.320 0.007 0.000 0.252 261 K C -1.433 175.117 176.600 -0.083 0.000 0.931 261 K CA -0.903 55.322 56.287 -0.102 0.000 0.794 261 K CB 2.842 35.092 32.500 -0.416 0.000 1.181 261 K HN 0.247 nan 8.250 nan 0.000 0.425 262 L N 2.779 123.915 121.223 -0.145 0.000 2.289 262 L HA 0.500 4.844 4.340 0.007 0.000 0.285 262 L C -1.824 174.898 176.870 -0.247 0.000 1.049 262 L CA -0.011 54.838 54.840 0.016 0.000 0.804 262 L CB 0.418 42.618 42.059 0.235 0.000 1.195 262 L HN 0.545 nan 8.230 nan 0.000 0.428 263 W N 5.274 126.662 121.300 0.147 0.000 2.499 263 W HA 0.566 5.230 4.660 0.006 0.000 0.320 263 W C -0.331 176.256 176.519 0.114 0.000 1.010 263 W CA -0.669 56.746 57.345 0.117 0.000 1.267 263 W CB 0.885 30.315 29.460 -0.050 0.000 1.316 263 W HN 0.309 nan 8.180 nan 0.000 0.431 264 R N 3.665 124.365 120.500 0.333 0.000 2.298 264 R HA 0.330 4.674 4.340 0.007 0.000 0.310 264 R C 0.978 177.447 176.300 0.282 0.000 1.068 264 R CA -0.336 55.910 56.100 0.245 0.000 0.957 264 R CB 0.856 31.265 30.300 0.182 0.000 1.003 264 R HN 0.736 nan 8.270 nan 0.000 0.454 265 I N -0.215 120.500 120.570 0.243 0.000 3.974 265 I HA 0.141 4.316 4.170 0.007 0.000 0.334 265 I C 0.497 176.741 176.117 0.212 0.000 1.437 265 I CA -0.377 61.086 61.300 0.272 0.000 1.113 265 I CB 0.126 38.315 38.000 0.314 0.000 1.063 265 I HN 0.441 nan 8.210 nan 0.000 0.400 266 N N 1.369 120.168 118.700 0.166 0.000 2.214 266 N HA 0.028 4.772 4.740 0.007 0.000 0.214 266 N C 0.321 175.896 175.510 0.109 0.000 1.132 266 N CA 0.088 53.215 53.050 0.127 0.000 0.856 266 N CB -0.191 38.354 38.487 0.096 0.000 1.020 266 N HN 0.453 nan 8.380 nan 0.000 0.509 267 S N 0.063 115.837 115.700 0.124 0.000 2.576 267 S HA 0.035 4.509 4.470 0.007 0.000 0.272 267 S C 1.202 175.855 174.600 0.088 0.000 1.352 267 S CA -0.632 57.630 58.200 0.104 0.000 1.021 267 S CB 1.776 65.047 63.200 0.118 0.000 0.887 267 S HN 0.308 nan 8.310 nan 0.000 0.542 268 K N 1.490 121.932 120.400 0.069 0.000 2.074 268 K HA -0.248 4.076 4.320 0.007 0.000 0.209 268 K C 2.253 178.887 176.600 0.057 0.000 1.048 268 K CA 1.734 58.056 56.287 0.057 0.000 0.926 268 K CB -0.350 32.176 32.500 0.044 0.000 0.713 268 K HN 0.791 nan 8.250 nan 0.000 0.444 269 R N -0.226 120.307 120.500 0.056 0.000 2.073 269 R HA -0.100 4.245 4.340 0.007 0.000 0.234 269 R C 2.362 178.694 176.300 0.053 0.000 1.134 269 R CA 1.611 57.736 56.100 0.043 0.000 0.952 269 R CB -0.110 30.212 30.300 0.036 0.000 0.850 269 R HN 0.200 nan 8.270 nan 0.000 0.433 270 M N 0.025 119.676 119.600 0.085 0.000 2.200 270 M HA -0.073 4.411 4.480 0.007 0.000 0.265 270 M C 2.201 178.570 176.300 0.114 0.000 1.066 270 M CA 1.474 56.840 55.300 0.110 0.000 1.127 270 M CB -0.519 32.187 32.600 0.176 0.000 1.379 270 M HN 0.273 nan 8.290 nan 0.000 0.420 271 M N -0.526 119.138 119.600 0.106 0.000 2.175 271 M HA -0.208 4.276 4.480 0.007 0.000 0.264 271 M C 1.791 178.149 176.300 0.096 0.000 1.063 271 M CA 1.454 56.816 55.300 0.102 0.000 1.119 271 M CB -0.537 32.116 32.600 0.088 0.000 1.377 271 M HN 0.274 nan 8.290 nan 0.000 0.415 272 N N 0.677 119.425 118.700 0.080 0.000 2.142 272 N HA -0.077 4.668 4.740 0.007 0.000 0.186 272 N C 1.561 177.128 175.510 0.095 0.000 1.023 272 N CA 1.648 54.744 53.050 0.076 0.000 0.852 272 N CB -0.027 38.491 38.487 0.052 0.000 0.998 272 N HN 0.268 nan 8.380 nan 0.000 0.424 273 A N 0.581 123.452 122.820 0.084 0.000 1.883 273 A HA -0.099 4.225 4.320 0.007 0.000 0.217 273 A C 2.285 179.969 177.584 0.167 0.000 1.186 273 A CA 1.295 53.395 52.037 0.106 0.000 0.624 273 A CB -0.870 18.160 19.000 0.051 0.000 0.822 273 A HN 0.403 nan 8.150 nan 0.000 0.444 274 I N -0.501 120.147 120.570 0.129 0.000 2.179 274 I HA -0.282 3.892 4.170 0.007 0.000 0.242 274 I C 2.575 178.801 176.117 0.182 0.000 1.088 274 I CA 1.915 63.285 61.300 0.117 0.000 1.357 274 I CB -0.216 37.861 38.000 0.128 0.000 1.051 274 I HN 0.382 nan 8.210 nan 0.000 0.409 275 K N 0.764 121.283 120.400 0.197 0.000 2.026 275 K HA -0.219 4.106 4.320 0.007 0.000 0.208 275 K C 2.029 178.762 176.600 0.221 0.000 1.048 275 K CA 1.462 57.880 56.287 0.218 0.000 0.929 275 K CB -0.002 32.582 32.500 0.140 0.000 0.713 275 K HN 0.206 nan 8.250 nan 0.000 0.439 276 E N 0.643 120.971 120.200 0.214 0.000 2.110 276 E HA -0.158 4.196 4.350 0.007 0.000 0.193 276 E C 2.056 178.846 176.600 0.317 0.000 0.988 276 E CA 1.482 58.056 56.400 0.290 0.000 0.804 276 E CB -0.230 29.649 29.700 0.300 0.000 0.745 276 E HN 0.477 nan 8.360 nan 0.000 0.458 277 S N -0.060 115.711 115.700 0.118 0.000 2.383 277 S HA -0.191 4.283 4.470 0.007 0.000 0.229 277 S C 2.081 176.485 174.600 -0.326 0.000 1.030 277 S CA 0.918 58.827 58.200 -0.484 0.000 1.002 277 S CB -0.685 62.199 63.200 -0.527 0.000 0.829 277 S HN 0.304 nan 8.310 nan 0.000 0.467 278 Y N 1.917 122.193 120.300 -0.040 0.000 2.314 278 Y HA 0.020 4.574 4.550 0.007 0.000 0.293 278 Y C 1.987 177.899 175.900 0.021 0.000 1.129 278 Y CA 1.078 59.170 58.100 -0.013 0.000 1.201 278 Y CB -0.055 38.403 38.460 -0.003 0.000 0.999 278 Y HN 0.294 nan 8.280 nan 0.000 0.541 279 D N -1.273 119.250 120.400 0.205 0.000 2.355 279 D HA -0.112 4.533 4.640 0.007 0.000 0.218 279 D C -0.346 176.045 176.300 0.152 0.000 1.004 279 D CA 0.448 54.545 54.000 0.161 0.000 0.880 279 D CB -0.311 40.585 40.800 0.160 0.000 0.911 279 D HN 0.222 nan 8.370 nan 0.000 0.528 280 Y N 1.962 122.273 120.300 0.017 0.000 2.393 280 Y HA 0.239 4.793 4.550 0.007 0.000 0.338 280 Y C -0.186 175.708 175.900 -0.009 0.000 1.029 280 Y CA -0.482 57.626 58.100 0.013 0.000 1.239 280 Y CB 0.321 38.734 38.460 -0.078 0.000 1.170 280 Y HN -0.284 nan 8.280 nan 0.000 0.515 281 N N 8.767 127.112 118.700 -0.590 0.000 2.540 281 N HA 0.299 5.043 4.740 0.007 0.000 0.275 281 N C -2.346 172.777 175.510 -0.646 0.000 1.053 281 N CA -2.378 50.396 53.050 -0.460 0.000 0.876 281 N CB 1.979 40.346 38.487 -0.199 0.000 1.284 281 N HN 0.320 nan 8.380 nan 0.000 0.518 282 P HA -0.075 nan 4.420 nan 0.000 0.221 282 P C 0.352 177.553 177.300 -0.165 0.000 1.145 282 P CA 0.964 63.856 63.100 -0.348 0.000 0.795 282 P CB 0.534 32.212 31.700 -0.036 0.000 0.775 283 N N -0.220 118.396 118.700 -0.140 0.000 2.463 283 N HA -0.031 4.713 4.740 0.007 0.000 0.181 283 N C 1.128 176.592 175.510 -0.077 0.000 1.078 283 N CA 0.715 53.718 53.050 -0.078 0.000 0.902 283 N CB 0.010 38.464 38.487 -0.055 0.000 0.970 283 N HN 0.184 nan 8.380 nan 0.000 0.451 284 K N -0.237 120.095 120.400 -0.113 0.000 2.387 284 K HA 0.209 4.534 4.320 0.007 0.000 0.203 284 K C 0.353 176.911 176.600 -0.069 0.000 1.030 284 K CA 0.034 56.272 56.287 -0.081 0.000 1.099 284 K CB 1.105 33.557 32.500 -0.080 0.000 0.863 284 K HN -0.021 nan 8.250 nan 0.000 0.529 285 T N -0.972 113.535 114.554 -0.079 0.000 2.792 285 T HA 0.325 4.679 4.350 0.007 0.000 0.303 285 T C -0.248 174.454 174.700 0.003 0.000 1.310 285 T CA -0.521 61.560 62.100 -0.031 0.000 1.007 285 T CB 1.125 69.980 68.868 -0.023 0.000 1.335 285 T HN 0.020 nan 8.240 nan 0.000 0.504 286 N N -0.314 118.408 118.700 0.036 0.000 2.388 286 N HA 0.164 4.908 4.740 0.007 0.000 0.176 286 N C 0.511 176.072 175.510 0.084 0.000 1.062 286 N CA -0.254 52.825 53.050 0.048 0.000 0.895 286 N CB 0.232 38.739 38.487 0.034 0.000 1.018 286 N HN 0.495 nan 8.380 nan 0.000 0.456 287 R N 2.271 122.842 120.500 0.119 0.000 2.594 287 R HA 0.268 4.612 4.340 0.007 0.000 0.272 287 R C -2.507 173.938 176.300 0.240 0.000 1.074 287 R CA -1.284 54.902 56.100 0.144 0.000 1.105 287 R CB -0.358 30.025 30.300 0.138 0.000 1.008 287 R HN -0.061 nan 8.270 nan 0.000 0.472 288 P HA 0.024 nan 4.420 nan 0.000 0.276 288 P C -1.001 176.267 177.300 -0.053 0.000 1.252 288 P CA -0.439 62.724 63.100 0.107 0.000 0.802 288 P CB 0.486 32.198 31.700 0.021 0.000 1.035 289 F N 1.522 121.161 119.950 -0.519 0.000 2.467 289 F HA 0.298 4.830 4.527 0.007 0.000 0.362 289 F C 0.283 175.873 175.800 -0.351 0.000 1.090 289 F CA -0.356 57.214 58.000 -0.716 0.000 1.202 289 F CB 0.007 38.335 39.000 -1.121 0.000 1.113 289 F HN 0.090 nan 8.300 nan 0.000 0.541 290 I N 5.489 125.437 120.570 -1.036 0.000 2.342 290 I HA 0.177 4.351 4.170 0.007 0.000 0.291 290 I C 0.041 175.710 176.117 -0.748 0.000 1.010 290 I CA -0.209 60.683 61.300 -0.679 0.000 1.308 290 I CB 0.979 38.700 38.000 -0.464 0.000 1.400 290 I HN 0.495 nan 8.210 nan 0.000 0.488 291 S N 5.693 121.153 115.700 -0.400 0.000 2.584 291 S HA 0.252 4.726 4.470 0.007 0.000 0.273 291 S C -0.165 174.251 174.600 -0.307 0.000 1.311 291 S CA -0.923 57.097 58.200 -0.300 0.000 1.034 291 S CB 0.862 63.901 63.200 -0.269 0.000 0.939 291 S HN 0.421 nan 8.310 nan 0.000 0.513 292 Q N 1.800 121.425 119.800 -0.292 0.000 2.332 292 Q HA 0.263 4.607 4.340 0.007 0.000 0.263 292 Q C -0.690 175.081 176.000 -0.382 0.000 0.979 292 Q CA -0.069 55.553 55.803 -0.301 0.000 0.885 292 Q CB 0.394 28.971 28.738 -0.269 0.000 1.218 292 Q HN 0.257 nan 8.270 nan 0.000 0.405 293 K N 2.579 122.756 120.400 -0.373 0.000 2.292 293 K HA 0.389 4.714 4.320 0.007 0.000 0.270 293 K C -0.480 175.810 176.600 -0.515 0.000 1.062 293 K CA -0.324 55.664 56.287 -0.498 0.000 0.916 293 K CB 0.653 32.823 32.500 -0.550 0.000 1.166 293 K HN 0.419 nan 8.250 nan 0.000 0.458 294 I N 4.121 124.413 120.570 -0.464 0.000 2.306 294 I HA 0.168 4.342 4.170 0.007 0.000 0.288 294 I C 0.634 176.785 176.117 0.057 0.000 1.036 294 I CA -0.110 61.079 61.300 -0.185 0.000 1.221 294 I CB 0.551 38.436 38.000 -0.193 0.000 1.385 294 I HN 0.680 nan 8.210 nan 0.000 0.472 295 H N 5.043 124.098 119.070 -0.024 0.000 2.594 295 H HA 0.299 4.860 4.556 0.007 0.000 0.279 295 H C -0.873 174.015 175.328 -0.734 0.000 1.042 295 H CA 0.080 55.912 56.048 -0.360 0.000 1.177 295 H CB 0.559 29.974 29.762 -0.579 0.000 1.524 295 H HN 0.337 nan 8.280 nan 0.000 0.537 296 F N 1.042 121.204 119.950 0.354 0.000 2.617 296 F HA 0.318 4.849 4.527 0.007 0.000 0.325 296 F C -2.502 173.295 175.800 -0.005 0.000 1.179 296 F CA -2.847 55.234 58.000 0.135 0.000 0.965 296 F CB 1.331 40.382 39.000 0.084 0.000 1.232 296 F HN -0.118 nan 8.300 nan 0.000 0.461 297 P HA 0.136 nan 4.420 nan 0.000 0.272 297 P C 0.168 177.352 177.300 -0.193 0.000 1.230 297 P CA -0.151 62.536 63.100 -0.688 0.000 0.788 297 P CB 1.111 32.234 31.700 -0.963 0.000 0.949 298 D N -0.289 120.041 120.400 -0.117 0.000 2.349 298 D HA 0.096 4.740 4.640 0.007 0.000 0.215 298 D C 0.022 176.405 176.300 0.138 0.000 1.016 298 D CA 1.011 55.042 54.000 0.052 0.000 0.870 298 D CB 0.166 41.033 40.800 0.111 0.000 0.917 298 D HN 0.271 nan 8.370 nan 0.000 0.524 299 F N -0.029 119.852 119.950 -0.115 0.000 2.725 299 F HA 0.333 4.864 4.527 0.006 0.000 0.309 299 F C -1.814 173.909 175.800 -0.127 0.000 1.132 299 F CA -0.767 57.193 58.000 -0.066 0.000 0.957 299 F CB 1.742 40.752 39.000 0.016 0.000 1.286 299 F HN -0.379 nan 8.300 nan 0.000 0.440 300 S N 2.784 117.833 115.700 -1.085 0.000 2.546 300 S HA 0.708 5.182 4.470 0.007 0.000 0.272 300 S C -1.560 172.422 174.600 -1.030 0.000 1.140 300 S CA -0.246 57.466 58.200 -0.815 0.000 0.920 300 S CB 1.774 64.689 63.200 -0.476 0.000 1.083 300 S HN 1.012 nan 8.310 nan 0.000 0.476 301 T N 2.652 116.849 114.554 -0.595 0.000 2.933 301 T HA 0.548 4.902 4.350 0.007 0.000 0.305 301 T C -0.317 174.235 174.700 -0.247 0.000 1.092 301 T CA -0.534 61.320 62.100 -0.410 0.000 1.008 301 T CB 1.275 69.954 68.868 -0.316 0.000 1.102 301 T HN 0.640 nan 8.240 nan 0.000 0.469 302 R N 1.990 122.370 120.500 -0.200 0.000 2.577 302 R HA 0.217 4.561 4.340 0.007 0.000 0.344 302 R C -0.176 176.042 176.300 -0.138 0.000 1.037 302 R CA -0.170 55.859 56.100 -0.118 0.000 1.102 302 R CB 0.429 30.685 30.300 -0.072 0.000 1.313 302 R HN 0.492 nan 8.270 nan 0.000 0.561 303 D N 0.277 120.545 120.400 -0.219 0.000 2.340 303 D HA 0.064 4.708 4.640 0.007 0.000 0.217 303 D C 1.393 177.499 176.300 -0.322 0.000 1.081 303 D CA 0.343 54.211 54.000 -0.220 0.000 0.842 303 D CB 0.597 41.285 40.800 -0.188 0.000 0.934 303 D HN 0.141 nan 8.370 nan 0.000 0.511 304 I N -0.119 120.180 120.570 -0.452 0.000 2.685 304 I HA 0.011 4.185 4.170 0.007 0.000 0.251 304 I C 0.900 176.604 176.117 -0.688 0.000 1.102 304 I CA 0.898 61.777 61.300 -0.701 0.000 1.442 304 I CB -0.346 36.998 38.000 -1.092 0.000 1.194 304 I HN 0.015 nan 8.210 nan 0.000 0.448 305 H N 0.512 119.467 119.070 -0.191 0.000 2.797 305 H HA 0.509 5.069 4.556 0.006 0.000 0.362 305 H C -0.094 175.143 175.328 -0.152 0.000 1.183 305 H CA -0.559 55.398 56.048 -0.152 0.000 1.197 305 H CB 1.922 31.606 29.762 -0.130 0.000 1.835 305 H HN -0.129 nan 8.280 nan 0.000 0.567 306 R N 0.284 120.749 120.500 -0.060 0.000 2.629 306 R HA 0.235 4.579 4.340 0.007 0.000 0.386 306 R C -0.035 176.003 176.300 -0.436 0.000 1.071 306 R CA -0.159 55.862 56.100 -0.131 0.000 1.104 306 R CB 0.297 30.566 30.300 -0.053 0.000 1.370 306 R HN 0.426 nan 8.270 nan 0.000 0.574 307 N N -0.940 117.364 118.700 -0.661 0.000 3.344 307 N HA 0.157 4.902 4.740 0.007 0.000 0.296 307 N C -1.068 174.140 175.510 -0.503 0.000 1.571 307 N CA -0.764 51.820 53.050 -0.777 0.000 0.844 307 N CB 0.732 39.000 38.487 -0.364 0.000 1.718 307 N HN -0.041 nan 8.380 nan 0.000 0.589 308 Y N 0.672 120.767 120.300 -0.343 0.000 2.881 308 Y HA -0.002 4.553 4.550 0.008 0.000 0.335 308 Y C 0.422 176.210 175.900 -0.187 0.000 1.263 308 Y CA -0.438 57.530 58.100 -0.220 0.000 1.572 308 Y CB 0.296 38.579 38.460 -0.295 0.000 1.237 308 Y HN -0.002 nan 8.280 nan 0.000 0.568 309 V N 4.727 124.641 119.914 -0.001 0.000 2.348 309 V HA 0.004 4.128 4.120 0.007 0.000 0.270 309 V C 0.350 176.415 176.094 -0.048 0.000 1.037 309 V CA -0.432 61.819 62.300 -0.081 0.000 0.872 309 V CB 1.051 32.865 31.823 -0.015 0.000 1.002 309 V HN 0.819 nan 8.190 nan 0.000 0.464 310 D N 1.784 122.163 120.400 -0.036 0.000 2.433 310 D HA 0.134 4.778 4.640 0.007 0.000 0.211 310 D C 0.091 176.317 176.300 -0.122 0.000 1.114 310 D CA -0.072 53.917 54.000 -0.017 0.000 0.837 310 D CB 0.677 41.553 40.800 0.125 0.000 0.984 310 D HN 0.424 nan 8.370 nan 0.000 0.505 311 C N 0.523 119.747 119.300 -0.126 0.000 2.989 311 C HA 0.672 5.136 4.460 0.007 0.000 0.397 311 C C -1.620 173.279 174.990 -0.152 0.000 1.022 311 C CA -0.602 58.256 59.018 -0.267 0.000 1.232 311 C CB 0.755 28.194 27.740 -0.501 0.000 1.638 311 C HN 0.098 nan 8.230 nan 0.000 0.534 312 V N 5.934 125.756 119.914 -0.154 0.000 2.841 312 V HA 0.925 5.050 4.120 0.007 0.000 0.310 312 V C -0.966 175.146 176.094 0.030 0.000 1.090 312 V CA -0.287 62.028 62.300 0.025 0.000 0.930 312 V CB 2.060 33.903 31.823 0.033 0.000 1.014 312 V HN 0.997 nan 8.190 nan 0.000 0.425 313 R N 4.300 124.900 120.500 0.166 0.000 2.604 313 R HA 0.509 4.853 4.340 0.007 0.000 0.281 313 R C -1.945 174.389 176.300 0.056 0.000 1.020 313 R CA -0.441 55.780 56.100 0.200 0.000 0.899 313 R CB 1.375 31.948 30.300 0.455 0.000 1.205 313 R HN 0.717 nan 8.270 nan 0.000 0.450 314 W N 4.629 125.972 121.300 0.071 0.000 2.216 314 W HA 0.268 4.932 4.660 0.008 0.000 0.326 314 W C -0.138 176.392 176.519 0.018 0.000 1.319 314 W CA -0.195 57.153 57.345 0.004 0.000 1.213 314 W CB 0.611 30.073 29.460 0.004 0.000 1.171 314 W HN 0.303 nan 8.180 nan 0.000 0.557 315 L N 5.172 126.520 121.223 0.208 0.000 2.445 315 L HA 0.560 4.905 4.340 0.007 0.000 0.252 315 L C 0.628 177.577 176.870 0.131 0.000 1.105 315 L CA 0.557 55.480 54.840 0.139 0.000 0.943 315 L CB 0.064 42.163 42.059 0.067 0.000 1.277 315 L HN 0.765 nan 8.230 nan 0.000 0.465 316 G N 3.165 112.050 108.800 0.141 0.000 2.565 316 G HA2 -0.369 3.596 3.960 0.007 0.000 0.295 316 G HA3 -0.369 3.596 3.960 0.007 0.000 0.295 316 G C 0.546 175.538 174.900 0.153 0.000 1.165 316 G CA 0.502 45.659 45.100 0.095 0.000 0.977 316 G HN 0.468 nan 8.290 nan 0.000 0.546 317 D N 1.183 121.651 120.400 0.113 0.000 2.340 317 D HA 0.261 4.905 4.640 0.007 0.000 0.220 317 D C 1.370 177.764 176.300 0.157 0.000 1.039 317 D CA 0.344 54.437 54.000 0.155 0.000 0.866 317 D CB 0.058 40.891 40.800 0.055 0.000 0.913 317 D HN 0.398 nan 8.370 nan 0.000 0.523 318 L N 0.463 121.722 121.223 0.061 0.000 2.387 318 L HA 0.381 4.725 4.340 0.007 0.000 0.266 318 L C 0.160 176.841 176.870 -0.315 0.000 1.059 318 L CA -0.826 53.923 54.840 -0.151 0.000 0.801 318 L CB 1.510 43.499 42.059 -0.118 0.000 1.223 318 L HN -0.243 nan 8.230 nan 0.000 0.456 319 I N 2.207 122.355 120.570 -0.702 0.000 2.474 319 I HA 0.413 4.587 4.170 0.007 0.000 0.294 319 I C -0.298 175.508 176.117 -0.518 0.000 1.005 319 I CA -0.425 60.355 61.300 -0.868 0.000 1.113 319 I CB 1.906 38.938 38.000 -1.613 0.000 1.289 319 I HN 0.394 nan 8.210 nan 0.000 0.436 320 L N 5.587 126.683 121.223 -0.212 0.000 2.296 320 L HA 0.526 4.870 4.340 0.007 0.000 0.286 320 L C -0.002 177.011 176.870 0.238 0.000 1.023 320 L CA -0.215 54.606 54.840 -0.033 0.000 0.812 320 L CB 1.675 43.680 42.059 -0.090 0.000 1.223 320 L HN 0.728 nan 8.230 nan 0.000 0.421 321 S N 2.162 118.072 115.700 0.351 0.000 2.564 321 S HA 0.795 5.269 4.470 0.007 0.000 0.274 321 S C -1.085 173.777 174.600 0.438 0.000 1.124 321 S CA -1.033 57.461 58.200 0.490 0.000 0.869 321 S CB 2.517 66.074 63.200 0.593 0.000 1.105 321 S HN 0.635 nan 8.310 nan 0.000 0.472 322 K N -0.383 120.158 120.400 0.236 0.000 2.443 322 K HA 0.826 5.150 4.320 0.007 0.000 0.251 322 K C -0.428 175.943 176.600 -0.382 0.000 0.972 322 K CA -0.683 55.613 56.287 0.014 0.000 0.833 322 K CB 2.005 34.677 32.500 0.287 0.000 1.317 322 K HN 0.555 nan 8.250 nan 0.000 0.441 323 S N -0.364 115.088 115.700 -0.414 0.000 2.786 323 S HA 0.347 4.821 4.470 0.007 0.000 0.302 323 S C 0.169 174.759 174.600 -0.017 0.000 1.080 323 S CA -0.589 57.454 58.200 -0.262 0.000 0.925 323 S CB 0.577 63.584 63.200 -0.321 0.000 1.325 323 S HN 0.869 nan 8.310 nan 0.000 0.576 324 C N 0.776 120.084 119.300 0.013 0.000 2.353 324 C HA 0.588 5.052 4.460 0.007 0.000 0.338 324 C C 0.599 175.600 174.990 0.018 0.000 1.343 324 C CA -0.594 58.467 59.018 0.072 0.000 1.760 324 C CB -2.326 25.485 27.740 0.118 0.000 2.111 324 C HN 0.753 nan 8.230 nan 0.000 0.576 325 E N 0.861 121.052 120.200 -0.014 0.000 2.569 325 E HA 0.122 4.476 4.350 0.007 0.000 0.205 325 E C -0.209 176.311 176.600 -0.134 0.000 1.006 325 E CA -0.384 55.983 56.400 -0.054 0.000 0.985 325 E CB -0.043 29.632 29.700 -0.041 0.000 1.060 325 E HN 0.517 nan 8.360 nan 0.000 0.460 326 N N 0.588 119.168 118.700 -0.201 0.000 2.754 326 N HA -0.187 4.558 4.740 0.007 0.000 0.248 326 N C -0.929 173.973 175.510 -1.013 0.000 1.093 326 N CA 1.184 53.830 53.050 -0.673 0.000 0.699 326 N CB -1.190 37.041 38.487 -0.426 0.000 1.016 326 N HN 0.330 nan 8.380 nan 0.000 0.552 327 A N -0.073 122.439 122.820 -0.513 0.000 2.517 327 A HA 0.736 5.060 4.320 0.007 0.000 0.297 327 A C -0.319 177.355 177.584 0.150 0.000 1.050 327 A CA -0.629 51.287 52.037 -0.203 0.000 0.694 327 A CB 1.389 20.318 19.000 -0.119 0.000 1.277 327 A HN 0.147 nan 8.150 nan 0.000 0.400 328 I N 2.160 122.830 120.570 0.165 0.000 2.315 328 I HA 0.385 4.559 4.170 0.007 0.000 0.291 328 I C -0.431 175.580 176.117 -0.177 0.000 1.006 328 I CA -0.680 60.621 61.300 0.003 0.000 1.265 328 I CB 1.658 39.518 38.000 -0.233 0.000 1.387 328 I HN 0.339 nan 8.210 nan 0.000 0.475 329 V N 5.935 125.838 119.914 -0.018 0.000 2.427 329 V HA 0.207 4.331 4.120 0.007 0.000 0.286 329 V C -0.155 175.907 176.094 -0.054 0.000 1.034 329 V CA -0.621 61.623 62.300 -0.092 0.000 0.893 329 V CB 1.657 33.431 31.823 -0.080 0.000 0.982 329 V HN 0.835 nan 8.190 nan 0.000 0.452 330 C N 8.432 127.604 119.300 -0.213 0.000 2.285 330 C HA 0.795 5.259 4.460 0.007 0.000 0.335 330 C C -0.452 174.551 174.990 0.021 0.000 1.267 330 C CA -0.594 58.326 59.018 -0.164 0.000 1.762 330 C CB -0.829 26.743 27.740 -0.279 0.000 2.365 330 C HN 0.984 nan 8.230 nan 0.000 0.527 331 W N 5.293 126.502 121.300 -0.153 0.000 3.042 331 W HA 0.672 5.335 4.660 0.006 0.000 0.342 331 W C -1.898 174.552 176.519 -0.115 0.000 1.240 331 W CA -0.981 56.287 57.345 -0.128 0.000 1.166 331 W CB 0.910 30.290 29.460 -0.133 0.000 1.469 331 W HN 0.720 nan 8.180 nan 0.000 0.579 332 K N 0.434 120.888 120.400 0.090 0.000 2.508 332 K HA 0.638 4.963 4.320 0.007 0.000 0.260 332 K C -3.097 173.574 176.600 0.118 0.000 0.949 332 K CA -1.908 54.297 56.287 -0.137 0.000 0.834 332 K CB 2.577 35.007 32.500 -0.117 0.000 1.365 332 K HN -0.102 nan 8.250 nan 0.000 0.437 333 P HA 0.123 nan 4.420 nan 0.000 0.269 333 P C 0.281 177.482 177.300 -0.165 0.000 1.215 333 P CA 1.060 63.942 63.100 -0.364 0.000 0.780 333 P CB 0.694 31.738 31.700 -1.092 0.000 0.898 334 G N 1.267 110.034 108.800 -0.054 0.000 2.645 334 G HA2 -0.214 3.750 3.960 0.007 0.000 0.239 334 G HA3 -0.214 3.750 3.960 0.007 0.000 0.239 334 G C -0.706 174.209 174.900 0.026 0.000 1.331 334 G CA -0.538 44.568 45.100 0.010 0.000 0.890 334 G HN 0.571 nan 8.290 nan 0.000 0.572 335 K N -0.852 119.559 120.400 0.018 0.000 2.127 335 K HA 0.504 4.828 4.320 0.007 0.000 0.240 335 K C 1.704 178.309 176.600 0.008 0.000 1.024 335 K CA -0.320 55.976 56.287 0.016 0.000 0.918 335 K CB 0.853 33.361 32.500 0.013 0.000 1.108 335 K HN 0.482 nan 8.250 nan 0.000 0.485 336 M N 1.898 121.502 119.600 0.007 0.000 2.143 336 M HA -0.217 4.267 4.480 0.007 0.000 0.258 336 M C 1.538 177.839 176.300 0.002 0.000 1.071 336 M CA 1.870 57.173 55.300 0.005 0.000 1.088 336 M CB -0.122 32.480 32.600 0.003 0.000 1.360 336 M HN 0.623 nan 8.290 nan 0.000 0.404 337 E N -1.382 118.819 120.200 0.003 0.000 2.479 337 E HA 0.042 4.396 4.350 0.007 0.000 0.193 337 E C -0.585 176.015 176.600 -0.000 0.000 1.049 337 E CA 0.080 56.482 56.400 0.002 0.000 0.870 337 E CB -0.630 29.072 29.700 0.004 0.000 0.944 337 E HN 0.360 nan 8.360 nan 0.000 0.492 338 D N 2.894 123.292 120.400 -0.003 0.000 2.371 338 D HA 0.076 4.720 4.640 0.007 0.000 0.256 338 D C -0.427 175.865 176.300 -0.013 0.000 1.193 338 D CA 0.048 54.044 54.000 -0.007 0.000 0.881 338 D CB 0.788 41.582 40.800 -0.010 0.000 1.143 338 D HN 0.047 nan 8.370 nan 0.000 0.473 339 D N 1.903 122.298 120.400 -0.008 0.000 2.417 339 D HA -0.057 4.587 4.640 0.007 0.000 0.250 339 D C 1.202 177.494 176.300 -0.014 0.000 1.166 339 D CA -0.381 53.614 54.000 -0.008 0.000 0.881 339 D CB 0.685 41.484 40.800 -0.003 0.000 1.164 339 D HN 0.241 nan 8.370 nan 0.000 0.467 340 I N 3.065 123.627 120.570 -0.014 0.000 2.315 340 I HA -0.246 3.929 4.170 0.007 0.000 0.251 340 I C 1.120 177.236 176.117 -0.001 0.000 1.125 340 I CA 1.575 62.868 61.300 -0.011 0.000 1.392 340 I CB 0.071 38.088 38.000 0.028 0.000 1.065 340 I HN 0.413 nan 8.210 nan 0.000 0.424 341 D N 0.169 120.568 120.400 -0.001 0.000 2.349 341 D HA -0.023 4.621 4.640 0.007 0.000 0.224 341 D C 1.578 177.887 176.300 0.015 0.000 1.029 341 D CA 0.395 54.400 54.000 0.008 0.000 0.879 341 D CB 0.045 40.845 40.800 0.001 0.000 0.906 341 D HN 0.363 nan 8.370 nan 0.000 0.528 342 K N 0.306 120.711 120.400 0.009 0.000 2.358 342 K HA 0.122 4.446 4.320 0.007 0.000 0.197 342 K C 0.640 177.251 176.600 0.019 0.000 1.025 342 K CA -0.286 56.010 56.287 0.014 0.000 1.104 342 K CB 1.196 33.701 32.500 0.009 0.000 0.855 342 K HN 0.085 nan 8.250 nan 0.000 0.531 343 I N 2.919 123.498 120.570 0.015 0.000 2.533 343 I HA -0.016 4.158 4.170 0.007 0.000 0.284 343 I C 0.590 176.747 176.117 0.066 0.000 1.109 343 I CA 0.260 61.575 61.300 0.025 0.000 1.412 343 I CB 0.038 38.016 38.000 -0.037 0.000 1.396 343 I HN -0.113 nan 8.210 nan 0.000 0.543 344 K N 7.896 128.346 120.400 0.083 0.000 2.098 344 K HA 0.336 4.661 4.320 0.007 0.000 0.258 344 K C -1.666 175.006 176.600 0.120 0.000 0.973 344 K CA -1.475 54.861 56.287 0.082 0.000 0.898 344 K CB 0.657 33.189 32.500 0.053 0.000 1.057 344 K HN 0.190 nan 8.250 nan 0.000 0.447 345 P HA -0.198 nan 4.420 nan 0.000 0.220 345 P C 0.867 178.189 177.300 0.037 0.000 1.144 345 P CA 1.258 64.399 63.100 0.067 0.000 0.800 345 P CB 0.154 31.869 31.700 0.026 0.000 0.772 346 S N -1.936 113.787 115.700 0.039 0.000 2.593 346 S HA 0.006 4.480 4.470 0.007 0.000 0.217 346 S C 0.847 175.475 174.600 0.047 0.000 0.966 346 S CA -0.185 58.025 58.200 0.017 0.000 0.914 346 S CB -0.838 62.366 63.200 0.007 0.000 0.776 346 S HN 0.006 nan 8.310 nan 0.000 0.523 347 E N 2.120 122.399 120.200 0.133 0.000 2.694 347 E HA 0.081 4.435 4.350 0.007 0.000 0.250 347 E C 0.406 177.110 176.600 0.172 0.000 0.963 347 E CA 0.227 56.753 56.400 0.209 0.000 0.949 347 E CB 0.192 30.123 29.700 0.384 0.000 0.911 347 E HN 0.239 nan 8.360 nan 0.000 0.500 348 S N 3.160 118.925 115.700 0.109 0.000 2.503 348 S HA 0.119 4.593 4.470 0.007 0.000 0.217 348 S C -0.155 174.495 174.600 0.082 0.000 0.999 348 S CA -0.096 58.136 58.200 0.052 0.000 0.914 348 S CB -0.043 63.168 63.200 0.017 0.000 0.782 348 S HN 0.554 nan 8.310 nan 0.000 0.520 349 N N 0.601 119.386 118.700 0.142 0.000 2.430 349 N HA 0.556 5.300 4.740 0.007 0.000 0.298 349 N C -0.884 174.735 175.510 0.181 0.000 1.130 349 N CA -0.669 52.449 53.050 0.114 0.000 0.894 349 N CB 2.002 40.530 38.487 0.069 0.000 1.209 349 N HN 0.014 nan 8.380 nan 0.000 0.503 350 V N -2.080 117.904 119.914 0.117 0.000 3.001 350 V HA 0.727 4.851 4.120 0.007 0.000 0.314 350 V C -0.550 175.596 176.094 0.086 0.000 1.099 350 V CA -0.644 61.742 62.300 0.142 0.000 0.989 350 V CB 1.889 33.761 31.823 0.083 0.000 1.040 350 V HN 0.564 nan 8.190 nan 0.000 0.434 351 T N 4.628 119.255 114.554 0.121 0.000 2.809 351 T HA 0.620 4.974 4.350 0.007 0.000 0.284 351 T C -0.541 174.216 174.700 0.095 0.000 0.992 351 T CA -0.211 61.931 62.100 0.070 0.000 0.957 351 T CB 1.077 69.971 68.868 0.044 0.000 0.942 351 T HN 0.586 nan 8.240 nan 0.000 0.439 352 I N 4.596 125.188 120.570 0.036 0.000 2.312 352 I HA 0.234 4.408 4.170 0.007 0.000 0.291 352 I C 0.816 176.926 176.117 -0.010 0.000 1.031 352 I CA -0.528 60.784 61.300 0.020 0.000 1.293 352 I CB 0.800 38.774 38.000 -0.043 0.000 1.403 352 I HN 0.667 nan 8.210 nan 0.000 0.484 353 L N 5.520 126.740 121.223 -0.006 0.000 2.585 353 L HA 0.427 4.771 4.340 0.007 0.000 0.226 353 L C 0.958 177.814 176.870 -0.024 0.000 1.113 353 L CA 0.193 55.024 54.840 -0.014 0.000 0.876 353 L CB 0.147 42.208 42.059 0.003 0.000 1.072 353 L HN 0.841 nan 8.230 nan 0.000 0.468 354 G N -0.340 108.408 108.800 -0.085 0.000 2.325 354 G HA2 0.394 4.358 3.960 0.007 0.000 0.297 354 G HA3 0.394 4.358 3.960 0.007 0.000 0.297 354 G C -1.847 172.885 174.900 -0.280 0.000 1.448 354 G CA -0.812 44.216 45.100 -0.121 0.000 0.838 354 G HN -0.111 nan 8.290 nan 0.000 0.579 355 R N -0.309 120.016 120.500 -0.291 0.000 2.515 355 R HA 0.540 4.884 4.340 0.007 0.000 0.278 355 R C -1.599 174.580 176.300 -0.203 0.000 1.107 355 R CA -0.769 55.125 56.100 -0.344 0.000 0.945 355 R CB 1.031 31.234 30.300 -0.162 0.000 1.219 355 R HN 0.300 nan 8.270 nan 0.000 0.434 356 F N 2.973 122.829 119.950 -0.156 0.000 2.313 356 F HA 0.325 4.856 4.527 0.006 0.000 0.369 356 F C 0.303 176.106 175.800 0.006 0.000 1.109 356 F CA -1.036 56.859 58.000 -0.175 0.000 1.132 356 F CB 0.713 39.213 39.000 -0.833 0.000 1.291 356 F HN 0.263 nan 8.300 nan 0.000 0.496 357 D N 2.687 123.234 120.400 0.244 0.000 2.312 357 D HA 0.429 5.073 4.640 0.007 0.000 0.248 357 D C -0.201 176.206 176.300 0.179 0.000 1.086 357 D CA 0.316 54.344 54.000 0.046 0.000 0.948 357 D CB 1.392 42.193 40.800 0.002 0.000 1.162 357 D HN 0.511 nan 8.370 nan 0.000 0.446 358 Y N -2.614 117.674 120.300 -0.020 0.000 2.905 358 Y HA 0.640 5.192 4.550 0.004 0.000 0.322 358 Y C -1.013 174.827 175.900 -0.099 0.000 1.455 358 Y CA -1.131 56.809 58.100 -0.266 0.000 1.083 358 Y CB 0.710 38.625 38.460 -0.909 0.000 1.473 358 Y HN 0.140 nan 8.280 nan 0.000 0.449 359 S N -0.267 115.533 115.700 0.166 0.000 2.599 359 S HA 0.400 4.874 4.470 0.007 0.000 0.294 359 S C -1.389 173.358 174.600 0.246 0.000 1.094 359 S CA -0.961 57.342 58.200 0.172 0.000 0.931 359 S CB 1.564 64.885 63.200 0.203 0.000 1.093 359 S HN 0.697 nan 8.310 nan 0.000 0.488 360 Q N -0.445 119.445 119.800 0.149 0.000 2.453 360 Q HA -0.200 4.144 4.340 0.007 0.000 0.330 360 Q C -0.708 175.398 176.000 0.176 0.000 1.417 360 Q CA 0.336 56.223 55.803 0.140 0.000 0.902 360 Q CB -1.564 27.251 28.738 0.129 0.000 1.154 360 Q HN 0.614 nan 8.270 nan 0.000 0.395 361 C N 0.896 120.308 119.300 0.187 0.000 3.471 361 C HA 0.202 4.666 4.460 0.007 0.000 0.191 361 C C 0.675 175.760 174.990 0.159 0.000 1.480 361 C CA -0.522 58.627 59.018 0.218 0.000 1.281 361 C CB -0.014 27.963 27.740 0.395 0.000 1.898 361 C HN 0.536 nan 8.230 nan 0.000 0.533 362 D N 1.354 121.819 120.400 0.108 0.000 2.354 362 D HA 0.115 4.759 4.640 0.007 0.000 0.209 362 D C 0.953 177.313 176.300 0.099 0.000 1.015 362 D CA 0.380 54.427 54.000 0.079 0.000 0.867 362 D CB 0.342 41.173 40.800 0.051 0.000 0.933 362 D HN 0.763 nan 8.370 nan 0.000 0.520 363 I N -1.486 119.147 120.570 0.106 0.000 2.612 363 I HA 0.316 4.490 4.170 0.007 0.000 0.295 363 I C 0.441 176.663 176.117 0.175 0.000 1.011 363 I CA -1.080 60.280 61.300 0.099 0.000 1.326 363 I CB 0.985 38.996 38.000 0.018 0.000 1.427 363 I HN -0.155 nan 8.210 nan 0.000 0.537 364 W N 4.103 125.468 121.300 0.109 0.000 2.415 364 W HA 0.393 5.057 4.660 0.007 0.000 0.355 364 W C -0.753 175.892 176.519 0.211 0.000 1.161 364 W CA -1.372 56.065 57.345 0.152 0.000 1.315 364 W CB -0.017 29.586 29.460 0.238 0.000 1.261 364 W HN 0.840 nan 8.180 nan 0.000 0.636 365 Y N 1.474 121.944 120.300 0.283 0.000 3.165 365 Y HA -0.186 4.367 4.550 0.006 0.000 0.187 365 Y C -1.001 174.915 175.900 0.027 0.000 1.678 365 Y CA 0.244 58.381 58.100 0.061 0.000 1.249 365 Y CB -1.208 37.098 38.460 -0.256 0.000 1.499 365 Y HN 0.380 nan 8.280 nan 0.000 0.461 366 M N 2.534 122.150 119.600 0.027 0.000 2.106 366 M HA 0.456 4.940 4.480 0.007 0.000 0.288 366 M C -0.396 175.885 176.300 -0.031 0.000 0.941 366 M CA -0.527 54.796 55.300 0.037 0.000 0.934 366 M CB 1.860 34.523 32.600 0.105 0.000 1.551 366 M HN 0.228 nan 8.290 nan 0.000 0.437 367 R N 2.294 122.747 120.500 -0.080 0.000 2.393 367 R HA 0.703 5.047 4.340 0.007 0.000 0.310 367 R C -0.545 175.732 176.300 -0.039 0.000 0.968 367 R CA -0.332 55.669 56.100 -0.165 0.000 0.867 367 R CB 1.009 31.167 30.300 -0.237 0.000 1.124 367 R HN 0.500 nan 8.270 nan 0.000 0.450 368 F N -0.057 119.910 119.950 0.029 0.000 2.370 368 F HA 0.753 5.284 4.527 0.006 0.000 0.319 368 F C 0.228 176.095 175.800 0.111 0.000 1.129 368 F CA -0.976 57.070 58.000 0.077 0.000 1.109 368 F CB 0.934 39.994 39.000 0.101 0.000 1.262 368 F HN 0.466 nan 8.300 nan 0.000 0.534 369 S N -0.126 115.862 115.700 0.479 0.000 2.627 369 S HA 0.833 5.307 4.470 0.007 0.000 0.283 369 S C -0.745 174.220 174.600 0.608 0.000 1.127 369 S CA -0.231 58.233 58.200 0.440 0.000 0.863 369 S CB 1.413 64.791 63.200 0.297 0.000 1.121 369 S HN 1.165 nan 8.310 nan 0.000 0.479 370 T N -1.001 113.897 114.554 0.572 0.000 2.942 370 T HA 0.608 4.962 4.350 0.007 0.000 0.289 370 T C -0.576 174.462 174.700 0.564 0.000 1.044 370 T CA -0.783 61.623 62.100 0.509 0.000 1.023 370 T CB 1.086 70.163 68.868 0.348 0.000 1.123 370 T HN 0.810 nan 8.240 nan 0.000 0.512 371 D N 0.723 121.210 120.400 0.145 0.000 2.384 371 D HA 0.029 4.673 4.640 0.007 0.000 0.244 371 D C 1.015 177.342 176.300 0.044 0.000 1.251 371 D CA -0.817 53.192 54.000 0.015 0.000 0.961 371 D CB 0.416 40.949 40.800 -0.445 0.000 1.116 371 D HN 0.416 nan 8.370 nan 0.000 0.484 372 F N -0.165 119.445 119.950 -0.567 0.000 2.091 372 F HA -0.141 4.390 4.527 0.006 0.000 0.299 372 F C 1.635 177.103 175.800 -0.552 0.000 1.103 372 F CA 1.313 58.747 58.000 -0.943 0.000 1.228 372 F CB -0.238 37.914 39.000 -1.414 0.000 0.984 372 F HN 0.367 nan 8.300 nan 0.000 0.477 373 W N 0.413 121.604 121.300 -0.181 0.000 3.047 373 W HA 0.169 4.833 4.660 0.006 0.000 0.250 373 W C 0.700 177.138 176.519 -0.135 0.000 1.314 373 W CA 0.597 57.836 57.345 -0.177 0.000 1.540 373 W CB -0.413 29.021 29.460 -0.043 0.000 1.127 373 W HN 0.049 nan 8.180 nan 0.000 0.679 374 Q N -0.326 119.512 119.800 0.065 0.000 2.487 374 Q HA -0.278 4.067 4.340 0.007 0.000 0.279 374 Q C 0.915 176.965 176.000 0.084 0.000 1.228 374 Q CA 0.834 56.686 55.803 0.081 0.000 0.873 374 Q CB -1.618 27.167 28.738 0.078 0.000 1.260 374 Q HN 0.459 nan 8.270 nan 0.000 0.471 375 K N -0.119 120.324 120.400 0.071 0.000 2.314 375 K HA 0.102 4.426 4.320 0.007 0.000 0.198 375 K C 1.128 177.736 176.600 0.014 0.000 1.045 375 K CA 1.119 57.428 56.287 0.037 0.000 0.988 375 K CB 0.250 32.761 32.500 0.019 0.000 0.783 375 K HN 0.427 nan 8.250 nan 0.000 0.484 376 M N -0.693 118.894 119.600 -0.021 0.000 2.618 376 M HA 0.523 5.007 4.480 0.007 0.000 0.281 376 M C -1.798 174.571 176.300 0.115 0.000 1.267 376 M CA -1.332 53.975 55.300 0.011 0.000 0.845 376 M CB 2.008 34.573 32.600 -0.059 0.000 1.732 376 M HN -0.182 nan 8.290 nan 0.000 0.461 377 L N 1.722 123.111 121.223 0.276 0.000 2.438 377 L HA 0.954 5.298 4.340 0.007 0.000 0.270 377 L C -1.767 175.409 176.870 0.511 0.000 0.972 377 L CA -0.128 54.946 54.840 0.389 0.000 0.831 377 L CB 2.012 44.211 42.059 0.233 0.000 1.273 377 L HN 1.001 nan 8.230 nan 0.000 0.405 378 A N 4.671 127.798 122.820 0.511 0.000 2.355 378 A HA 0.876 5.200 4.320 0.007 0.000 0.317 378 A C -1.872 175.874 177.584 0.270 0.000 1.094 378 A CA -0.497 51.710 52.037 0.284 0.000 0.764 378 A CB 1.552 20.543 19.000 -0.014 0.000 1.230 378 A HN 0.829 nan 8.150 nan 0.000 0.448 379 L N 1.689 123.034 121.223 0.204 0.000 2.464 379 L HA 0.789 5.133 4.340 0.007 0.000 0.266 379 L C 0.148 177.055 176.870 0.061 0.000 0.965 379 L CA 0.106 55.044 54.840 0.164 0.000 0.833 379 L CB 2.064 44.231 42.059 0.180 0.000 1.296 379 L HN 0.895 nan 8.230 nan 0.000 0.405 380 G N 2.437 111.254 108.800 0.028 0.000 2.412 380 G HA2 0.492 4.456 3.960 0.007 0.000 0.318 380 G HA3 0.492 4.456 3.960 0.007 0.000 0.318 380 G C -0.693 174.249 174.900 0.069 0.000 1.146 380 G CA -0.499 44.609 45.100 0.012 0.000 0.882 380 G HN 0.857 nan 8.290 nan 0.000 0.501 381 N N -1.200 117.562 118.700 0.104 0.000 2.725 381 N HA 0.116 4.860 4.740 0.007 0.000 0.312 381 N C 1.159 176.724 175.510 0.092 0.000 1.295 381 N CA -0.669 52.470 53.050 0.148 0.000 0.914 381 N CB 0.637 39.288 38.487 0.275 0.000 1.177 381 N HN 0.544 nan 8.380 nan 0.000 0.601 382 Q N -0.962 118.900 119.800 0.103 0.000 2.472 382 Q HA 0.018 4.362 4.340 0.007 0.000 0.208 382 Q C 0.287 176.313 176.000 0.042 0.000 0.958 382 Q CA 1.053 56.897 55.803 0.068 0.000 0.932 382 Q CB -0.222 28.559 28.738 0.072 0.000 1.007 382 Q HN 0.476 nan 8.270 nan 0.000 0.508 383 V N -4.308 115.629 119.914 0.038 0.000 3.159 383 V HA 0.579 4.703 4.120 0.007 0.000 0.333 383 V C 0.823 176.896 176.094 -0.035 0.000 1.424 383 V CA 0.081 62.387 62.300 0.009 0.000 1.125 383 V CB 0.133 31.970 31.823 0.023 0.000 1.075 383 V HN 0.293 nan 8.190 nan 0.000 0.482 384 G N 0.799 109.566 108.800 -0.056 0.000 2.132 384 G HA2 -0.277 3.687 3.960 0.007 0.000 0.228 384 G HA3 -0.277 3.687 3.960 0.007 0.000 0.228 384 G C 0.049 174.846 174.900 -0.173 0.000 1.000 384 G CA 0.424 45.437 45.100 -0.144 0.000 0.693 384 G HN 0.855 nan 8.290 nan 0.000 0.515 385 K N 0.187 120.510 120.400 -0.129 0.000 2.156 385 K HA 0.714 5.038 4.320 0.007 0.000 0.271 385 K C 0.167 176.595 176.600 -0.287 0.000 0.995 385 K CA -0.879 55.274 56.287 -0.223 0.000 0.890 385 K CB 0.544 32.914 32.500 -0.216 0.000 1.073 385 K HN 0.148 nan 8.250 nan 0.000 0.454 386 L N 4.985 125.937 121.223 -0.451 0.000 2.295 386 L HA 0.363 4.707 4.340 0.007 0.000 0.285 386 L C -1.064 175.431 176.870 -0.625 0.000 1.035 386 L CA -0.912 53.645 54.840 -0.472 0.000 0.806 386 L CB 0.851 42.529 42.059 -0.636 0.000 1.214 386 L HN 0.656 nan 8.230 nan 0.000 0.426 387 Y N 2.434 122.485 120.300 -0.414 0.000 2.352 387 Y HA 0.524 5.077 4.550 0.006 0.000 0.339 387 Y C -0.146 175.349 175.900 -0.674 0.000 0.992 387 Y CA -0.813 56.892 58.100 -0.659 0.000 1.100 387 Y CB 1.984 39.926 38.460 -0.865 0.000 1.192 387 Y HN 0.121 nan 8.280 nan 0.000 0.458 388 V N 3.231 122.802 119.914 -0.571 0.000 2.483 388 V HA 0.302 4.426 4.120 0.007 0.000 0.297 388 V C -0.959 174.911 176.094 -0.373 0.000 1.027 388 V CA -1.190 60.941 62.300 -0.282 0.000 0.855 388 V CB 1.274 33.030 31.823 -0.112 0.000 0.995 388 V HN 0.724 nan 8.190 nan 0.000 0.424 389 W N 2.195 123.467 121.300 -0.047 0.000 2.429 389 W HA 0.360 5.026 4.660 0.009 0.000 0.314 389 W C -0.241 176.213 176.519 -0.109 0.000 1.062 389 W CA -0.620 56.623 57.345 -0.169 0.000 1.211 389 W CB 1.857 31.054 29.460 -0.438 0.000 1.305 389 W HN 0.560 nan 8.180 nan 0.000 0.476 390 D N 3.419 123.868 120.400 0.082 0.000 2.336 390 D HA 0.156 4.800 4.640 0.007 0.000 0.249 390 D C 0.577 176.895 176.300 0.031 0.000 1.213 390 D CA 0.144 54.172 54.000 0.047 0.000 0.870 390 D CB 0.804 41.616 40.800 0.020 0.000 1.076 390 D HN 0.293 nan 8.370 nan 0.000 0.483 391 L N 2.572 123.818 121.223 0.038 0.000 2.592 391 L HA 0.184 4.528 4.340 0.007 0.000 0.227 391 L C 0.966 177.855 176.870 0.030 0.000 1.127 391 L CA -0.004 54.859 54.840 0.039 0.000 0.884 391 L CB -0.041 42.057 42.059 0.064 0.000 1.065 391 L HN 0.293 nan 8.230 nan 0.000 0.457 392 E N 2.001 122.210 120.200 0.016 0.000 2.148 392 E HA 0.187 4.541 4.350 0.007 0.000 0.308 392 E C -0.635 175.963 176.600 -0.004 0.000 1.278 392 E CA -0.088 56.313 56.400 0.003 0.000 1.368 392 E CB -0.209 29.484 29.700 -0.011 0.000 1.229 392 E HN 0.187 nan 8.360 nan 0.000 0.494 393 V N -1.445 118.469 119.914 0.000 0.000 3.206 393 V HA 0.394 4.518 4.120 0.007 0.000 0.305 393 V C 0.854 176.943 176.094 -0.008 0.000 1.257 393 V CA -0.906 61.387 62.300 -0.011 0.000 1.057 393 V CB 1.983 33.793 31.823 -0.022 0.000 1.075 393 V HN 0.224 nan 8.190 nan 0.000 0.443 394 E N 0.205 120.395 120.200 -0.018 0.000 2.208 394 E HA 0.068 4.422 4.350 0.007 0.000 0.193 394 E C -0.275 176.328 176.600 0.005 0.000 0.988 394 E CA 1.135 57.532 56.400 -0.005 0.000 0.828 394 E CB 0.167 29.864 29.700 -0.004 0.000 0.763 394 E HN 0.793 nan 8.360 nan 0.000 0.478 395 D N -1.113 119.276 120.400 -0.019 0.000 2.645 395 D HA 0.128 4.772 4.640 0.007 0.000 0.228 395 D C -2.119 174.194 176.300 0.022 0.000 1.148 395 D CA -1.676 52.335 54.000 0.018 0.000 0.860 395 D CB 2.130 42.963 40.800 0.056 0.000 1.548 395 D HN -0.303 nan 8.370 nan 0.000 0.460 396 P HA -0.195 nan 4.420 nan 0.000 0.216 396 P C 1.288 178.741 177.300 0.255 0.000 1.153 396 P CA 1.429 64.628 63.100 0.166 0.000 0.858 396 P CB -0.101 31.657 31.700 0.097 0.000 0.789 397 H N -0.362 118.793 119.070 0.142 0.000 2.561 397 H HA 0.088 4.648 4.556 0.006 0.000 0.278 397 H C 0.764 176.207 175.328 0.191 0.000 1.014 397 H CA 0.837 56.990 56.048 0.175 0.000 1.211 397 H CB -0.474 29.335 29.762 0.079 0.000 1.365 397 H HN 0.171 nan 8.280 nan 0.000 0.594 398 K N 0.861 121.103 120.400 -0.262 0.000 2.417 398 K HA 0.325 4.649 4.320 0.007 0.000 0.196 398 K C 0.663 177.248 176.600 -0.025 0.000 1.023 398 K CA 0.155 56.329 56.287 -0.188 0.000 1.122 398 K CB 0.719 33.065 32.500 -0.256 0.000 0.850 398 K HN 0.235 nan 8.250 nan 0.000 0.521 399 A N 2.133 124.976 122.820 0.039 0.000 2.531 399 A HA 0.009 4.333 4.320 0.007 0.000 0.236 399 A C -0.332 177.262 177.584 0.017 0.000 1.062 399 A CA 0.343 52.362 52.037 -0.030 0.000 0.760 399 A CB 0.096 18.913 19.000 -0.305 0.000 0.995 399 A HN 0.188 nan 8.150 nan 0.000 0.501 400 K N 1.556 121.968 120.400 0.021 0.000 2.240 400 K HA 0.380 4.704 4.320 0.007 0.000 0.271 400 K C -0.706 175.881 176.600 -0.021 0.000 1.018 400 K CA -0.343 55.955 56.287 0.019 0.000 0.874 400 K CB 1.477 33.977 32.500 -0.000 0.000 1.098 400 K HN 0.661 nan 8.250 nan 0.000 0.458 401 C N 2.739 121.999 119.300 -0.066 0.000 2.365 401 C HA 0.525 4.989 4.460 0.007 0.000 0.351 401 C C -0.047 174.803 174.990 -0.234 0.000 1.240 401 C CA 0.144 58.971 59.018 -0.319 0.000 2.062 401 C CB 0.319 27.860 27.740 -0.332 0.000 2.387 401 C HN 0.776 nan 8.230 nan 0.000 0.537 402 T N 3.364 117.729 114.554 -0.315 0.000 2.900 402 T HA 0.660 5.014 4.350 0.007 0.000 0.295 402 T C -0.429 174.074 174.700 -0.327 0.000 1.044 402 T CA -0.265 61.702 62.100 -0.222 0.000 0.995 402 T CB 1.784 70.579 68.868 -0.122 0.000 1.072 402 T HN 0.837 nan 8.240 nan 0.000 0.473 403 T N 0.853 115.228 114.554 -0.299 0.000 2.885 403 T HA 0.812 5.166 4.350 0.007 0.000 0.285 403 T C -0.853 173.624 174.700 -0.372 0.000 1.019 403 T CA -0.909 60.931 62.100 -0.434 0.000 1.010 403 T CB 0.743 69.319 68.868 -0.488 0.000 1.022 403 T HN 0.383 nan 8.240 nan 0.000 0.466 404 L N 2.891 123.807 121.223 -0.512 0.000 2.372 404 L HA 0.641 4.985 4.340 0.007 0.000 0.274 404 L C 0.133 176.754 176.870 -0.414 0.000 0.988 404 L CA -0.832 53.660 54.840 -0.580 0.000 0.833 404 L CB 2.112 43.424 42.059 -1.244 0.000 1.236 404 L HN 1.052 nan 8.230 nan 0.000 0.410 405 T N -2.106 112.413 114.554 -0.060 0.000 2.893 405 T HA 0.541 4.895 4.350 0.007 0.000 0.291 405 T C -0.982 173.908 174.700 0.316 0.000 1.028 405 T CA -0.741 61.393 62.100 0.057 0.000 0.995 405 T CB 2.362 71.214 68.868 -0.027 0.000 1.051 405 T HN 0.544 nan 8.240 nan 0.000 0.470 406 H N 1.424 120.563 119.070 0.114 0.000 2.771 406 H HA 0.250 4.812 4.556 0.010 0.000 0.361 406 H C 0.873 176.210 175.328 0.015 0.000 1.108 406 H CA -0.471 55.632 56.048 0.091 0.000 1.201 406 H CB 1.777 31.532 29.762 -0.012 0.000 1.681 406 H HN 1.017 nan 8.280 nan 0.000 0.534 407 H N 3.497 122.432 119.070 -0.225 0.000 2.521 407 H HA 0.004 4.562 4.556 0.004 0.000 0.286 407 H C 0.014 175.393 175.328 0.085 0.000 1.034 407 H CA 0.704 56.711 56.048 -0.069 0.000 1.278 407 H CB 0.335 30.028 29.762 -0.115 0.000 1.386 407 H HN 0.417 nan 8.280 nan 0.000 0.567 408 K N -0.024 120.321 120.400 -0.091 0.000 2.358 408 K HA 0.140 4.464 4.320 0.007 0.000 0.197 408 K C -0.086 176.552 176.600 0.062 0.000 1.025 408 K CA -0.035 56.261 56.287 0.015 0.000 1.104 408 K CB 0.565 33.110 32.500 0.075 0.000 0.855 408 K HN 0.128 nan 8.250 nan 0.000 0.531 409 C N 1.137 120.278 119.300 -0.264 0.000 2.135 409 C HA 0.458 4.922 4.460 0.007 0.000 0.345 409 C C 1.272 176.080 174.990 -0.305 0.000 1.067 409 C CA -0.522 58.066 59.018 -0.717 0.000 1.517 409 C CB -0.946 25.908 27.740 -1.476 0.000 1.923 409 C HN 0.614 nan 8.230 nan 0.000 0.466 410 G N 3.200 111.918 108.800 -0.137 0.000 3.104 410 G HA2 0.485 4.449 3.960 0.007 0.000 0.237 410 G HA3 0.485 4.449 3.960 0.007 0.000 0.237 410 G C 0.560 175.440 174.900 -0.034 0.000 1.035 410 G CA 0.743 45.804 45.100 -0.064 0.000 0.844 410 G HN 0.917 nan 8.290 nan 0.000 0.531 411 A N 0.499 123.305 122.820 -0.023 0.000 2.271 411 A HA 0.783 5.108 4.320 0.007 0.000 0.288 411 A C 0.758 178.337 177.584 -0.009 0.000 1.094 411 A CA 0.219 52.259 52.037 0.005 0.000 0.828 411 A CB 0.486 19.512 19.000 0.043 0.000 1.091 411 A HN 1.023 nan 8.150 nan 0.000 0.493 412 A N 0.790 123.616 122.820 0.009 0.000 2.520 412 A HA 0.453 4.778 4.320 0.007 0.000 0.245 412 A C 0.005 177.602 177.584 0.022 0.000 1.072 412 A CA 0.075 52.123 52.037 0.019 0.000 0.761 412 A CB -0.506 18.512 19.000 0.031 0.000 1.004 412 A HN 0.645 nan 8.150 nan 0.000 0.499 413 I N 3.730 124.311 120.570 0.018 0.000 2.325 413 I HA 0.207 4.381 4.170 0.007 0.000 0.291 413 I C 1.210 177.361 176.117 0.056 0.000 1.019 413 I CA -0.509 60.806 61.300 0.025 0.000 1.302 413 I CB 1.144 39.135 38.000 -0.014 0.000 1.401 413 I HN 0.744 nan 8.210 nan 0.000 0.485 414 R N 3.707 124.256 120.500 0.081 0.000 2.140 414 R HA 0.193 4.538 4.340 0.007 0.000 0.213 414 R C 0.342 176.698 176.300 0.093 0.000 1.059 414 R CA 0.619 56.797 56.100 0.130 0.000 1.000 414 R CB 0.157 30.590 30.300 0.221 0.000 0.910 414 R HN 0.663 nan 8.270 nan 0.000 0.455 415 Q N -0.427 119.416 119.800 0.072 0.000 2.578 415 Q HA 0.210 4.554 4.340 0.007 0.000 0.284 415 Q C -1.522 174.490 176.000 0.020 0.000 0.960 415 Q CA -0.408 55.421 55.803 0.044 0.000 0.809 415 Q CB 2.268 31.042 28.738 0.060 0.000 1.462 415 Q HN 0.128 nan 8.270 nan 0.000 0.392 416 T N -1.296 113.257 114.554 -0.000 0.000 2.930 416 T HA 0.816 5.170 4.350 0.007 0.000 0.290 416 T C -0.699 173.987 174.700 -0.024 0.000 1.052 416 T CA -0.764 61.296 62.100 -0.067 0.000 1.017 416 T CB 1.786 70.557 68.868 -0.162 0.000 1.137 416 T HN 0.348 nan 8.240 nan 0.000 0.511 417 S N 0.257 115.930 115.700 -0.045 0.000 2.614 417 S HA 0.617 5.091 4.470 0.007 0.000 0.275 417 S C -1.593 173.142 174.600 0.226 0.000 1.161 417 S CA -0.830 57.467 58.200 0.163 0.000 0.969 417 S CB 0.319 63.668 63.200 0.250 0.000 1.059 417 S HN 0.538 nan 8.310 nan 0.000 0.482 418 F N 3.246 123.451 119.950 0.426 0.000 2.384 418 F HA 0.408 4.940 4.527 0.007 0.000 0.338 418 F C 1.449 177.352 175.800 0.172 0.000 1.103 418 F CA -0.291 57.887 58.000 0.297 0.000 1.157 418 F CB 1.198 40.376 39.000 0.296 0.000 1.167 418 F HN 0.625 nan 8.300 nan 0.000 0.529 419 S N 2.527 117.967 115.700 -0.432 0.000 2.580 419 S HA 0.109 4.583 4.470 0.007 0.000 0.266 419 S C 1.398 175.895 174.600 -0.171 0.000 1.354 419 S CA -0.646 57.075 58.200 -0.797 0.000 1.008 419 S CB 0.751 63.427 63.200 -0.873 0.000 0.898 419 S HN 0.818 nan 8.310 nan 0.000 0.555 420 R N 0.825 121.124 120.500 -0.335 0.000 2.096 420 R HA -0.136 4.208 4.340 0.007 0.000 0.235 420 R C 1.104 177.124 176.300 -0.466 0.000 1.127 420 R CA 1.894 57.504 56.100 -0.817 0.000 0.968 420 R CB -0.589 29.225 30.300 -0.811 0.000 0.861 420 R HN 0.937 nan 8.270 nan 0.000 0.440 421 D N -0.970 119.280 120.400 -0.250 0.000 2.349 421 D HA -0.013 4.631 4.640 0.007 0.000 0.224 421 D C 0.155 176.441 176.300 -0.024 0.000 1.029 421 D CA 0.601 54.538 54.000 -0.105 0.000 0.879 421 D CB 0.189 40.937 40.800 -0.086 0.000 0.906 421 D HN 0.070 nan 8.370 nan 0.000 0.528 422 S N -1.602 114.094 115.700 -0.007 0.000 3.270 422 S HA -0.272 4.202 4.470 0.007 0.000 0.293 422 S C 1.393 176.111 174.600 0.197 0.000 1.278 422 S CA 0.979 59.255 58.200 0.126 0.000 1.038 422 S CB -2.442 60.790 63.200 0.052 0.000 1.218 422 S HN 0.647 nan 8.310 nan 0.000 0.659 423 S N -0.016 115.743 115.700 0.098 0.000 2.461 423 S HA 0.295 4.769 4.470 0.007 0.000 0.228 423 S C 0.521 175.258 174.600 0.228 0.000 1.005 423 S CA 0.277 58.538 58.200 0.101 0.000 0.942 423 S CB -0.122 63.099 63.200 0.035 0.000 0.776 423 S HN 0.669 nan 8.310 nan 0.000 0.514 424 I N 1.288 121.998 120.570 0.234 0.000 2.582 424 I HA 0.504 4.678 4.170 0.007 0.000 0.292 424 I C -1.414 174.884 176.117 0.301 0.000 1.066 424 I CA -1.044 60.432 61.300 0.293 0.000 1.053 424 I CB 2.239 40.367 38.000 0.212 0.000 1.241 424 I HN 0.084 nan 8.210 nan 0.000 0.421 425 L N 7.498 128.883 121.223 0.270 0.000 2.325 425 L HA 0.603 4.947 4.340 0.007 0.000 0.281 425 L C -1.080 175.827 176.870 0.063 0.000 1.004 425 L CA -0.263 54.537 54.840 -0.067 0.000 0.823 425 L CB 1.206 42.886 42.059 -0.632 0.000 1.236 425 L HN 0.329 nan 8.230 nan 0.000 0.415 426 I N 4.592 125.174 120.570 0.019 0.000 2.412 426 I HA 0.656 4.830 4.170 0.007 0.000 0.296 426 I C 0.106 176.172 176.117 -0.086 0.000 0.987 426 I CA -0.531 60.711 61.300 -0.097 0.000 1.180 426 I CB 1.489 39.165 38.000 -0.541 0.000 1.340 426 I HN 0.781 nan 8.210 nan 0.000 0.455 427 A N 6.584 129.425 122.820 0.036 0.000 2.342 427 A HA 0.806 5.131 4.320 0.007 0.000 0.323 427 A C -0.553 177.105 177.584 0.124 0.000 1.125 427 A CA -0.520 51.550 52.037 0.055 0.000 0.785 427 A CB 1.725 20.766 19.000 0.068 0.000 1.221 427 A HN 0.566 nan 8.150 nan 0.000 0.463 428 V N -1.126 118.843 119.914 0.092 0.000 2.769 428 V HA 0.845 4.969 4.120 0.007 0.000 0.312 428 V C -0.248 175.914 176.094 0.113 0.000 1.061 428 V CA -0.849 61.522 62.300 0.119 0.000 0.931 428 V CB 0.786 32.664 31.823 0.092 0.000 1.010 428 V HN 1.006 nan 8.190 nan 0.000 0.433 429 C N 2.287 121.659 119.300 0.119 0.000 2.913 429 C HA 0.537 5.001 4.460 0.007 0.000 0.322 429 C C 1.281 176.278 174.990 0.012 0.000 1.292 429 C CA -0.206 58.862 59.018 0.084 0.000 1.649 429 C CB 1.793 29.623 27.740 0.150 0.000 2.139 429 C HN 1.025 nan 8.230 nan 0.000 0.475 430 D N 0.923 121.315 120.400 -0.014 0.000 2.263 430 D HA -0.085 4.559 4.640 0.007 0.000 0.208 430 D C 1.151 177.427 176.300 -0.041 0.000 0.971 430 D CA 1.272 55.230 54.000 -0.070 0.000 0.867 430 D CB -0.115 40.661 40.800 -0.041 0.000 0.929 430 D HN 0.739 nan 8.370 nan 0.000 0.492 431 D N -1.020 119.385 120.400 0.007 0.000 2.358 431 D HA 0.269 4.913 4.640 0.007 0.000 0.224 431 D C 0.845 177.142 176.300 -0.005 0.000 1.123 431 D CA 0.348 54.355 54.000 0.012 0.000 0.833 431 D CB -0.171 40.652 40.800 0.038 0.000 0.946 431 D HN 0.003 nan 8.370 nan 0.000 0.505 432 A N -0.156 122.663 122.820 -0.003 0.000 2.979 432 A HA -0.195 4.129 4.320 0.007 0.000 0.260 432 A C 0.830 178.389 177.584 -0.042 0.000 1.282 432 A CA 0.938 52.956 52.037 -0.031 0.000 0.971 432 A CB -2.599 16.268 19.000 -0.221 0.000 1.124 432 A HN 0.802 nan 8.150 nan 0.000 0.826 433 S N -0.865 114.845 115.700 0.017 0.000 2.610 433 S HA 0.794 5.268 4.470 0.007 0.000 0.273 433 S C -0.123 174.466 174.600 -0.018 0.000 1.274 433 S CA -0.235 57.945 58.200 -0.033 0.000 1.023 433 S CB 1.685 64.939 63.200 0.090 0.000 0.962 433 S HN 0.791 nan 8.310 nan 0.000 0.523 434 I N 1.282 121.691 120.570 -0.269 0.000 2.498 434 I HA 0.419 4.593 4.170 0.007 0.000 0.290 434 I C -1.468 174.380 176.117 -0.449 0.000 1.032 434 I CA -0.499 60.679 61.300 -0.203 0.000 1.073 434 I CB 1.662 39.519 38.000 -0.238 0.000 1.251 434 I HN 0.695 nan 8.210 nan 0.000 0.426 435 W N 5.528 126.767 121.300 -0.101 0.000 2.600 435 W HA 0.574 5.242 4.660 0.014 0.000 0.325 435 W C -0.078 176.402 176.519 -0.066 0.000 1.034 435 W CA -0.581 56.707 57.345 -0.095 0.000 1.226 435 W CB 1.353 30.834 29.460 0.035 0.000 1.379 435 W HN 0.259 nan 8.180 nan 0.000 0.466 436 R N 2.694 123.180 120.500 -0.024 0.000 2.295 436 R HA 0.460 4.804 4.340 0.007 0.000 0.324 436 R C -1.516 174.746 176.300 -0.063 0.000 0.968 436 R CA -0.555 55.552 56.100 0.011 0.000 0.837 436 R CB 0.764 31.060 30.300 -0.007 0.000 1.133 436 R HN 0.595 nan 8.270 nan 0.000 0.450 437 W N 3.542 124.904 121.300 0.102 0.000 2.471 437 W HA 0.314 4.975 4.660 0.002 0.000 0.318 437 W C -0.789 175.929 176.519 0.331 0.000 1.034 437 W CA -0.511 56.941 57.345 0.178 0.000 1.224 437 W CB 1.808 31.299 29.460 0.051 0.000 1.335 437 W HN 0.446 nan 8.180 nan 0.000 0.452 438 D N 2.058 122.747 120.400 0.482 0.000 2.192 438 D HA 0.353 4.997 4.640 0.007 0.000 0.246 438 D C 0.209 176.676 176.300 0.279 0.000 1.042 438 D CA -0.829 53.393 54.000 0.370 0.000 0.847 438 D CB 1.407 42.320 40.800 0.188 0.000 1.186 438 D HN 0.180 nan 8.370 nan 0.000 0.461 439 R N 0.000 120.514 120.500 0.023 0.000 2.786 439 R HA 0.000 4.344 4.340 0.007 0.000 0.208 439 R CA 0.000 55.828 56.100 -0.454 0.000 0.921 439 R CB 0.000 29.956 30.300 -0.574 0.000 0.687 439 R HN 0.000 nan 8.270 nan 0.000 0.535