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 1ihy_1_D DATA FIRST_RESID 1 DATA SEQUENCE SKIGINGFGR IGRLVLRTAL EMGXAQVVAV NDPFIALEYM VYMFKYDSTH DATA SEQUENCE GMFKGEVKVE DGALVVDGKK ITVFNEMKPE NIPWSKAGAE YIVESTGVFT DATA SEQUENCE TIEKASAHFK GGAKKVIISA PSADAPMFVC GVNLEKYSKD MKVVSNASCT DATA SEQUENCE TNCLAPVAKV LHENFEIVEG LMTTVHAVTA TQKTVDGPSA KDWRGGRGAA DATA SEQUENCE QNIIPSSTGA AKAVGKVIPE LDGKLTGMAF RVPTPNVSVV DLTVRLGKEC DATA SEQUENCE SYDDIKAAMK TASEGPLQGV LGYTEDDVVS CDFTGDNRSS IFDAKAGIQL DATA SEQUENCE SKTFVKVVSW YDNEFGYSQR VIDLIKHMQK VDSA 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.555 174.600 -0.075 0.000 1.055 1 S CA 0.000 58.126 58.200 -0.123 0.000 1.107 1 S CB 0.000 63.139 63.200 -0.101 0.000 0.593 2 K N 1.463 121.855 120.400 -0.014 0.000 3.730 2 K HA -0.172 4.151 4.320 0.004 0.000 0.276 2 K C -0.891 175.734 176.600 0.041 0.000 0.904 2 K CA 0.588 56.895 56.287 0.034 0.000 0.741 2 K CB -1.573 30.970 32.500 0.071 0.000 1.542 2 K HN 0.481 nan 8.250 nan 0.000 0.446 3 I N 0.314 120.886 120.570 0.002 0.000 2.440 3 I HA 0.302 4.474 4.170 0.004 0.000 0.294 3 I C 1.096 177.187 176.117 -0.044 0.000 0.995 3 I CA -0.317 60.969 61.300 -0.023 0.000 1.306 3 I CB 1.685 39.661 38.000 -0.041 0.000 1.407 3 I HN 0.303 nan 8.210 nan 0.000 0.501 4 G N 6.261 114.961 108.800 -0.166 0.000 2.542 4 G HA2 0.760 4.722 3.960 0.004 0.000 0.311 4 G HA3 0.760 4.722 3.960 0.004 0.000 0.311 4 G C -1.033 173.728 174.900 -0.231 0.000 1.298 4 G CA -0.449 44.504 45.100 -0.244 0.000 0.973 4 G HN 0.457 nan 8.290 nan 0.000 0.487 5 I N 1.398 122.003 120.570 0.059 0.000 2.436 5 I HA 0.299 4.471 4.170 0.004 0.000 0.289 5 I C -0.306 176.023 176.117 0.355 0.000 1.010 5 I CA -0.708 60.676 61.300 0.140 0.000 1.098 5 I CB 2.272 40.384 38.000 0.186 0.000 1.266 5 I HN 0.454 nan 8.210 nan 0.000 0.434 6 N N 5.177 124.063 118.700 0.310 0.000 2.469 6 N HA 0.584 5.327 4.740 0.004 0.000 0.253 6 N C -0.441 175.278 175.510 0.348 0.000 0.970 6 N CA -0.123 53.191 53.050 0.441 0.000 0.940 6 N CB 1.180 39.981 38.487 0.524 0.000 1.128 6 N HN 0.929 nan 8.380 nan 0.000 0.503 7 G N 2.556 111.567 108.800 0.350 0.000 3.069 7 G HA2 -0.160 3.803 3.960 0.004 0.000 0.686 7 G HA3 -0.160 3.803 3.960 0.004 0.000 0.686 7 G C -1.122 174.009 174.900 0.385 0.000 1.161 7 G CA -0.825 44.468 45.100 0.321 0.000 0.804 7 G HN 0.522 nan 8.290 nan 0.000 0.608 8 F N 3.310 123.341 119.950 0.135 0.000 2.928 8 F HA 0.533 5.063 4.527 0.004 0.000 0.337 8 F C 1.257 177.110 175.800 0.087 0.000 1.259 8 F CA -0.017 58.045 58.000 0.104 0.000 1.267 8 F CB 0.280 39.330 39.000 0.084 0.000 0.986 8 F HN 0.781 nan 8.300 nan 0.000 0.507 9 G N 0.358 109.213 108.800 0.092 0.000 2.509 9 G HA2 0.139 4.101 3.960 0.004 0.000 0.269 9 G HA3 0.139 4.101 3.960 0.004 0.000 0.269 9 G C 1.095 175.972 174.900 -0.037 0.000 1.416 9 G CA -0.369 44.752 45.100 0.034 0.000 1.052 9 G HN 0.082 nan 8.290 nan 0.000 0.542 10 R N -0.937 119.565 120.500 0.004 0.000 2.103 10 R HA -0.086 4.257 4.340 0.004 0.000 0.242 10 R C 2.420 178.734 176.300 0.023 0.000 1.142 10 R CA 1.056 57.165 56.100 0.015 0.000 0.960 10 R CB -0.869 29.466 30.300 0.058 0.000 0.858 10 R HN 0.570 nan 8.270 nan 0.000 0.439 11 I N -0.456 120.145 120.570 0.052 0.000 2.141 11 I HA -0.137 4.035 4.170 0.004 0.000 0.236 11 I C 2.559 178.695 176.117 0.032 0.000 1.071 11 I CA 1.388 62.739 61.300 0.085 0.000 1.345 11 I CB -1.036 37.052 38.000 0.146 0.000 1.066 11 I HN 0.228 nan 8.210 nan 0.000 0.406 12 G N 0.850 109.669 108.800 0.031 0.000 2.574 12 G HA2 -0.317 3.646 3.960 0.004 0.000 0.220 12 G HA3 -0.317 3.646 3.960 0.004 0.000 0.220 12 G C 1.820 176.649 174.900 -0.118 0.000 1.173 12 G CA 0.987 46.104 45.100 0.028 0.000 0.772 12 G HN 0.273 nan 8.290 nan 0.000 0.585 13 R N -0.402 119.873 120.500 -0.375 0.000 2.080 13 R HA 0.033 4.376 4.340 0.004 0.000 0.236 13 R C 2.777 179.001 176.300 -0.127 0.000 1.137 13 R CA 1.379 57.162 56.100 -0.529 0.000 0.943 13 R CB -0.502 29.455 30.300 -0.571 0.000 0.846 13 R HN 0.371 nan 8.270 nan 0.000 0.431 14 L N 0.183 121.362 121.223 -0.074 0.000 2.131 14 L HA -0.164 4.179 4.340 0.004 0.000 0.210 14 L C 2.311 179.152 176.870 -0.048 0.000 1.092 14 L CA 0.735 55.559 54.840 -0.027 0.000 0.759 14 L CB -0.257 41.804 42.059 0.003 0.000 0.903 14 L HN 0.082 nan 8.230 nan 0.000 0.435 15 V N -0.092 119.802 119.914 -0.034 0.000 2.358 15 V HA -0.289 3.834 4.120 0.004 0.000 0.246 15 V C 2.292 178.387 176.094 0.001 0.000 1.047 15 V CA 1.585 63.859 62.300 -0.044 0.000 1.035 15 V CB -0.226 31.583 31.823 -0.024 0.000 0.658 15 V HN 0.379 nan 8.190 nan 0.000 0.452 16 L N -0.077 121.182 121.223 0.060 0.000 2.046 16 L HA -0.202 4.141 4.340 0.004 0.000 0.208 16 L C 2.772 179.753 176.870 0.185 0.000 1.077 16 L CA 1.841 56.746 54.840 0.108 0.000 0.747 16 L CB -0.292 41.851 42.059 0.140 0.000 0.896 16 L HN 0.265 nan 8.230 nan 0.000 0.432 17 R N -0.892 119.771 120.500 0.271 0.000 2.073 17 R HA -0.175 4.168 4.340 0.004 0.000 0.234 17 R C 2.085 178.491 176.300 0.177 0.000 1.134 17 R CA 2.206 58.497 56.100 0.318 0.000 0.952 17 R CB -0.354 30.043 30.300 0.161 0.000 0.850 17 R HN 0.322 nan 8.270 nan 0.000 0.433 18 T N 0.859 115.415 114.554 0.004 0.000 2.684 18 T HA -0.147 4.206 4.350 0.004 0.000 0.267 18 T C 1.823 176.507 174.700 -0.028 0.000 1.036 18 T CA 1.379 63.413 62.100 -0.109 0.000 1.148 18 T CB -0.408 68.301 68.868 -0.265 0.000 0.863 18 T HN 0.483 nan 8.240 nan 0.000 0.436 19 A N 1.706 124.524 122.820 -0.004 0.000 1.869 19 A HA -0.125 4.198 4.320 0.004 0.000 0.218 19 A C 2.197 179.808 177.584 0.044 0.000 1.203 19 A CA 1.593 53.632 52.037 0.003 0.000 0.638 19 A CB -1.059 17.946 19.000 0.008 0.000 0.831 19 A HN 0.348 nan 8.150 nan 0.000 0.450 20 L N 0.156 121.444 121.223 0.109 0.000 2.013 20 L HA -0.216 4.127 4.340 0.004 0.000 0.212 20 L C 2.617 179.565 176.870 0.130 0.000 1.073 20 L CA 2.151 57.084 54.840 0.155 0.000 0.753 20 L CB -1.171 41.072 42.059 0.306 0.000 0.890 20 L HN 0.433 nan 8.230 nan 0.000 0.432 21 E N -0.783 119.494 120.200 0.129 0.000 2.023 21 E HA -0.225 4.128 4.350 0.004 0.000 0.196 21 E C 2.202 178.824 176.600 0.037 0.000 1.003 21 E CA 1.350 57.796 56.400 0.078 0.000 0.809 21 E CB -0.513 29.232 29.700 0.075 0.000 0.755 21 E HN 0.474 nan 8.360 nan 0.000 0.449 22 M N 0.269 119.876 119.600 0.013 0.000 2.700 22 M HA 0.021 4.504 4.480 0.004 0.000 0.249 22 M C 0.689 176.985 176.300 -0.006 0.000 1.082 22 M CA 0.781 56.076 55.300 -0.008 0.000 1.077 22 M CB -0.240 32.338 32.600 -0.037 0.000 1.477 22 M HN 0.197 nan 8.290 nan 0.000 0.529 26 Q N 1.206 120.990 119.800 -0.027 0.000 2.348 26 Q HA 0.628 4.971 4.340 0.004 0.000 0.265 26 Q C -1.702 174.292 176.000 -0.010 0.000 0.998 26 Q CA -0.517 55.278 55.803 -0.013 0.000 0.831 26 Q CB 1.533 30.264 28.738 -0.012 0.000 1.251 26 Q HN 0.686 nan 8.270 nan 0.000 0.456 27 V N 5.288 125.200 119.914 -0.003 0.000 2.398 27 V HA 0.183 4.306 4.120 0.004 0.000 0.286 27 V C 0.822 176.923 176.094 0.012 0.000 1.026 27 V CA -0.334 61.969 62.300 0.006 0.000 0.868 27 V CB 1.290 33.117 31.823 0.007 0.000 0.982 27 V HN 0.820 nan 8.190 nan 0.000 0.443 28 V N 1.676 121.614 119.914 0.039 0.000 3.523 28 V HA 0.771 4.893 4.120 0.004 0.000 0.255 28 V C 0.568 176.703 176.094 0.068 0.000 1.226 28 V CA 0.801 63.130 62.300 0.049 0.000 1.092 28 V CB 0.374 32.242 31.823 0.074 0.000 0.817 28 V HN 0.917 nan 8.190 nan 0.000 0.458 29 A N -0.454 122.451 122.820 0.142 0.000 2.594 29 A HA 0.850 5.173 4.320 0.004 0.000 0.295 29 A C -1.268 176.483 177.584 0.278 0.000 1.071 29 A CA -0.412 51.742 52.037 0.194 0.000 0.685 29 A CB 2.275 21.560 19.000 0.476 0.000 1.285 29 A HN 0.534 nan 8.150 nan 0.000 0.405 30 V N 1.183 121.186 119.914 0.148 0.000 2.841 30 V HA 0.583 4.706 4.120 0.004 0.000 0.310 30 V C -0.693 175.482 176.094 0.135 0.000 1.090 30 V CA -0.667 61.738 62.300 0.174 0.000 0.930 30 V CB 2.264 34.062 31.823 -0.043 0.000 1.014 30 V HN 1.006 nan 8.190 nan 0.000 0.425 31 N N 2.132 120.980 118.700 0.248 0.000 2.258 31 N HA 0.648 5.391 4.740 0.004 0.000 0.299 31 N C -1.923 173.686 175.510 0.165 0.000 1.047 31 N CA -0.380 52.770 53.050 0.166 0.000 0.814 31 N CB 1.941 40.500 38.487 0.119 0.000 1.413 31 N HN 0.771 nan 8.380 nan 0.000 0.478 32 D N 3.113 123.568 120.400 0.092 0.000 2.521 32 D HA 0.148 4.790 4.640 0.004 0.000 0.195 32 D C -2.424 173.897 176.300 0.036 0.000 1.286 32 D CA -0.929 53.146 54.000 0.126 0.000 0.854 32 D CB 2.208 43.102 40.800 0.157 0.000 1.723 32 D HN 0.380 nan 8.370 nan 0.000 0.550 33 P HA 0.071 nan 4.420 nan 0.000 0.231 33 P C 0.951 178.000 177.300 -0.418 0.000 1.168 33 P CA 0.318 63.236 63.100 -0.303 0.000 0.779 33 P CB 0.079 31.476 31.700 -0.504 0.000 0.844 34 F N -0.465 119.542 119.950 0.094 0.000 2.695 34 F HA 0.347 4.875 4.527 0.000 0.000 0.303 34 F C 1.221 177.106 175.800 0.141 0.000 1.091 34 F CA -0.056 58.008 58.000 0.108 0.000 1.300 34 F CB 0.303 39.370 39.000 0.111 0.000 1.071 34 F HN -0.281 nan 8.300 nan 0.000 0.578 35 I N 0.685 121.406 120.570 0.251 0.000 2.439 35 I HA 0.414 4.586 4.170 0.004 0.000 0.283 35 I C 0.128 176.343 176.117 0.163 0.000 1.023 35 I CA -1.031 60.422 61.300 0.255 0.000 1.100 35 I CB 1.186 39.313 38.000 0.213 0.000 1.238 35 I HN -0.077 nan 8.210 nan 0.000 0.445 36 A N 4.773 127.717 122.820 0.207 0.000 2.555 36 A HA 0.016 4.338 4.320 0.004 0.000 0.233 36 A C 1.084 178.730 177.584 0.103 0.000 1.060 36 A CA -0.111 52.002 52.037 0.127 0.000 0.759 36 A CB 0.284 19.359 19.000 0.125 0.000 0.995 36 A HN 0.810 nan 8.150 nan 0.000 0.506 37 L N 0.990 122.231 121.223 0.029 0.000 2.127 37 L HA -0.169 4.174 4.340 0.004 0.000 0.211 37 L C 2.413 179.313 176.870 0.050 0.000 1.089 37 L CA 2.789 57.623 54.840 -0.012 0.000 0.757 37 L CB -0.705 41.328 42.059 -0.044 0.000 0.899 37 L HN 0.908 nan 8.230 nan 0.000 0.434 38 E N -1.748 118.509 120.200 0.096 0.000 2.158 38 E HA -0.279 4.074 4.350 0.004 0.000 0.191 38 E C 2.063 178.819 176.600 0.259 0.000 0.982 38 E CA 1.072 57.553 56.400 0.135 0.000 0.823 38 E CB -1.010 28.747 29.700 0.095 0.000 0.766 38 E HN 0.572 nan 8.360 nan 0.000 0.468 39 Y N 1.405 121.775 120.300 0.116 0.000 2.373 39 Y HA 0.094 4.648 4.550 0.006 0.000 0.293 39 Y C 2.274 178.344 175.900 0.283 0.000 1.129 39 Y CA 0.743 58.962 58.100 0.198 0.000 1.226 39 Y CB -0.235 38.321 38.460 0.160 0.000 1.000 39 Y HN -0.063 nan 8.280 nan 0.000 0.549 40 M N -0.879 118.862 119.600 0.235 0.000 2.099 40 M HA -0.162 4.321 4.480 0.004 0.000 0.262 40 M C 2.298 178.761 176.300 0.272 0.000 1.067 40 M CA 1.980 57.375 55.300 0.158 0.000 1.124 40 M CB -0.608 31.906 32.600 -0.144 0.000 1.353 40 M HN 0.203 nan 8.290 nan 0.000 0.410 41 V N -1.672 118.375 119.914 0.221 0.000 2.490 41 V HA -0.285 3.838 4.120 0.004 0.000 0.250 41 V C 2.042 178.338 176.094 0.338 0.000 1.061 41 V CA 1.720 64.163 62.300 0.238 0.000 1.064 41 V CB -1.378 30.551 31.823 0.177 0.000 0.670 41 V HN 0.517 nan 8.190 nan 0.000 0.461 42 Y N 0.736 121.204 120.300 0.281 0.000 2.153 42 Y HA -0.055 4.499 4.550 0.006 0.000 0.289 42 Y C 2.512 178.605 175.900 0.322 0.000 1.127 42 Y CA 2.299 60.611 58.100 0.353 0.000 1.131 42 Y CB -0.144 38.554 38.460 0.397 0.000 0.995 42 Y HN 0.173 nan 8.280 nan 0.000 0.505 43 M N -0.989 118.690 119.600 0.132 0.000 2.374 43 M HA -0.133 4.350 4.480 0.004 0.000 0.264 43 M C 1.677 177.984 176.300 0.013 0.000 1.067 43 M CA 1.414 56.688 55.300 -0.044 0.000 1.103 43 M CB -0.258 32.310 32.600 -0.053 0.000 1.402 43 M HN 0.450 nan 8.290 nan 0.000 0.444 44 F N 0.720 120.673 119.950 0.005 0.000 2.220 44 F HA -0.018 4.511 4.527 0.004 0.000 0.290 44 F C 2.295 178.034 175.800 -0.101 0.000 1.080 44 F CA 1.298 59.269 58.000 -0.049 0.000 1.318 44 F CB -0.113 38.905 39.000 0.030 0.000 1.063 44 F HN -0.124 nan 8.300 nan 0.000 0.498 45 K N -0.547 119.798 120.400 -0.092 0.000 2.026 45 K HA -0.159 4.163 4.320 0.004 0.000 0.208 45 K C -0.338 175.991 176.600 -0.452 0.000 1.048 45 K CA 1.205 57.322 56.287 -0.285 0.000 0.929 45 K CB -0.316 32.009 32.500 -0.290 0.000 0.713 45 K HN 0.253 nan 8.250 nan 0.000 0.439 46 Y N 0.526 120.695 120.300 -0.218 0.000 2.330 46 Y HA 0.267 4.819 4.550 0.004 0.000 0.336 46 Y C -0.556 175.216 175.900 -0.213 0.000 1.036 46 Y CA -0.922 57.046 58.100 -0.220 0.000 1.125 46 Y CB 1.496 39.775 38.460 -0.302 0.000 1.194 46 Y HN -0.009 nan 8.280 nan 0.000 0.469 47 D N 1.354 121.763 120.400 0.015 0.000 2.602 47 D HA 0.165 4.808 4.640 0.004 0.000 0.245 47 D C 0.054 176.350 176.300 -0.008 0.000 1.325 47 D CA -0.065 53.929 54.000 -0.009 0.000 0.952 47 D CB 1.832 42.633 40.800 0.001 0.000 1.317 47 D HN 0.583 nan 8.370 nan 0.000 0.577 48 S N 1.661 117.349 115.700 -0.020 0.000 2.372 48 S HA -0.171 4.301 4.470 0.004 0.000 0.227 48 S C 1.788 176.328 174.600 -0.100 0.000 1.044 48 S CA 1.725 59.901 58.200 -0.040 0.000 1.050 48 S CB 0.014 63.194 63.200 -0.034 0.000 0.901 48 S HN 0.602 nan 8.310 nan 0.000 0.447 49 T N 0.567 115.016 114.554 -0.176 0.000 2.851 49 T HA -0.005 4.347 4.350 0.004 0.000 0.262 49 T C 1.135 175.525 174.700 -0.516 0.000 1.043 49 T CA 0.910 62.783 62.100 -0.379 0.000 1.140 49 T CB -0.190 68.346 68.868 -0.553 0.000 0.872 49 T HN 0.481 nan 8.240 nan 0.000 0.446 50 H N 0.279 119.291 119.070 -0.096 0.000 2.542 50 H HA 0.460 5.019 4.556 0.004 0.000 0.283 50 H C 1.380 176.634 175.328 -0.124 0.000 1.059 50 H CA 0.355 56.312 56.048 -0.153 0.000 1.162 50 H CB -0.033 29.636 29.762 -0.155 0.000 1.539 50 H HN 0.485 nan 8.280 nan 0.000 0.543 51 G N 1.521 110.309 108.800 -0.019 0.000 2.828 51 G HA2 -0.246 3.716 3.960 0.004 0.000 0.463 51 G HA3 -0.246 3.716 3.960 0.004 0.000 0.463 51 G C -0.062 174.823 174.900 -0.025 0.000 1.394 51 G CA -0.464 44.623 45.100 -0.022 0.000 0.862 51 G HN 0.182 nan 8.290 nan 0.000 0.540 52 M N -0.027 119.551 119.600 -0.036 0.000 2.217 52 M HA 0.419 4.902 4.480 0.004 0.000 0.354 52 M C 0.486 176.730 176.300 -0.094 0.000 1.225 52 M CA -0.232 55.008 55.300 -0.100 0.000 1.137 52 M CB 0.856 33.392 32.600 -0.105 0.000 1.576 52 M HN 0.459 nan 8.290 nan 0.000 0.461 53 F N 3.260 123.046 119.950 -0.273 0.000 2.538 53 F HA 0.050 4.580 4.527 0.005 0.000 0.371 53 F C 0.814 176.542 175.800 -0.120 0.000 1.087 53 F CA 0.049 57.918 58.000 -0.219 0.000 1.250 53 F CB 0.681 39.487 39.000 -0.322 0.000 1.110 53 F HN 0.511 nan 8.300 nan 0.000 0.570 54 K N 4.418 124.441 120.400 -0.629 0.000 1.984 54 K HA 0.111 4.434 4.320 0.004 0.000 0.209 54 K C 1.558 178.017 176.600 -0.234 0.000 1.046 54 K CA 0.919 56.977 56.287 -0.381 0.000 0.934 54 K CB -1.185 31.089 32.500 -0.376 0.000 0.717 54 K HN 0.673 nan 8.250 nan 0.000 0.438 55 G N 1.482 110.059 108.800 -0.371 0.000 2.504 55 G HA2 0.010 3.973 3.960 0.004 0.000 0.291 55 G HA3 0.010 3.973 3.960 0.004 0.000 0.291 55 G C -0.662 174.419 174.900 0.302 0.000 1.345 55 G CA -0.196 44.971 45.100 0.111 0.000 1.090 55 G HN 0.448 nan 8.290 nan 0.000 0.591 56 E N -1.839 118.527 120.200 0.276 0.000 2.175 56 E HA 0.522 4.875 4.350 0.004 0.000 0.278 56 E C -0.950 175.768 176.600 0.196 0.000 0.969 56 E CA -0.919 55.600 56.400 0.198 0.000 0.796 56 E CB 1.937 31.707 29.700 0.118 0.000 1.104 56 E HN 0.189 nan 8.360 nan 0.000 0.395 57 V N 3.743 123.754 119.914 0.162 0.000 2.540 57 V HA 0.595 4.718 4.120 0.004 0.000 0.302 57 V C -0.360 175.778 176.094 0.074 0.000 1.035 57 V CA -0.717 61.640 62.300 0.095 0.000 0.873 57 V CB 1.103 33.012 31.823 0.143 0.000 0.992 57 V HN 0.908 nan 8.190 nan 0.000 0.428 58 K N 2.394 122.813 120.400 0.031 0.000 2.625 58 K HA 0.669 4.992 4.320 0.004 0.000 0.284 58 K C -1.918 174.682 176.600 0.001 0.000 0.984 58 K CA -0.923 55.384 56.287 0.034 0.000 0.865 58 K CB 1.913 34.437 32.500 0.041 0.000 1.468 58 K HN 0.211 nan 8.250 nan 0.000 0.407 59 V N 1.513 121.433 119.914 0.010 0.000 2.583 59 V HA 0.246 4.369 4.120 0.004 0.000 0.287 59 V C -0.153 175.933 176.094 -0.014 0.000 1.051 59 V CA -0.020 62.273 62.300 -0.013 0.000 1.010 59 V CB 1.057 32.880 31.823 -0.000 0.000 0.988 59 V HN 0.725 nan 8.190 nan 0.000 0.478 60 E N 3.491 123.672 120.200 -0.031 0.000 2.923 60 E HA 0.204 4.557 4.350 0.004 0.000 0.266 60 E C -1.212 175.368 176.600 -0.034 0.000 1.157 60 E CA -0.335 56.050 56.400 -0.026 0.000 0.795 60 E CB 0.703 30.388 29.700 -0.026 0.000 1.454 60 E HN 0.847 nan 8.360 nan 0.000 0.386 61 D N 1.479 121.862 120.400 -0.029 0.000 2.990 61 D HA -0.168 4.475 4.640 0.004 0.000 0.245 61 D C 0.819 177.090 176.300 -0.048 0.000 1.120 61 D CA 1.145 55.126 54.000 -0.031 0.000 0.838 61 D CB -1.354 39.430 40.800 -0.027 0.000 1.000 61 D HN 0.854 nan 8.370 nan 0.000 0.420 62 G N -0.930 107.838 108.800 -0.053 0.000 2.212 62 G HA2 -0.042 3.921 3.960 0.004 0.000 0.267 62 G HA3 -0.042 3.921 3.960 0.004 0.000 0.267 62 G C 0.401 175.232 174.900 -0.115 0.000 1.002 62 G CA 1.065 46.120 45.100 -0.076 0.000 0.729 62 G HN 1.370 nan 8.290 nan 0.000 0.517 63 A N -1.230 121.526 122.820 -0.106 0.000 2.423 63 A HA 0.866 5.189 4.320 0.004 0.000 0.304 63 A C -0.654 176.856 177.584 -0.124 0.000 1.104 63 A CA -0.692 51.264 52.037 -0.135 0.000 0.757 63 A CB 1.818 20.751 19.000 -0.112 0.000 1.313 63 A HN 1.263 nan 8.150 nan 0.000 0.423 64 L N 1.630 122.759 121.223 -0.156 0.000 2.282 64 L HA 0.660 5.003 4.340 0.004 0.000 0.288 64 L C -0.905 175.882 176.870 -0.139 0.000 1.033 64 L CA -0.254 54.491 54.840 -0.159 0.000 0.807 64 L CB 1.383 43.304 42.059 -0.231 0.000 1.209 64 L HN 0.378 nan 8.230 nan 0.000 0.423 65 V N 6.096 125.947 119.914 -0.104 0.000 2.409 65 V HA 0.519 4.642 4.120 0.004 0.000 0.291 65 V C -0.597 175.453 176.094 -0.074 0.000 1.020 65 V CA -0.604 61.651 62.300 -0.076 0.000 0.848 65 V CB 1.825 33.627 31.823 -0.035 0.000 0.990 65 V HN 0.503 nan 8.190 nan 0.000 0.430 66 V N 3.969 123.834 119.914 -0.081 0.000 2.409 66 V HA 0.448 4.570 4.120 0.004 0.000 0.290 66 V C -0.126 176.007 176.094 0.066 0.000 1.017 66 V CA -0.623 61.648 62.300 -0.047 0.000 0.841 66 V CB 1.223 32.913 31.823 -0.222 0.000 1.003 66 V HN 0.942 nan 8.190 nan 0.000 0.426 67 D N 4.445 124.925 120.400 0.134 0.000 2.723 67 D HA -0.188 4.455 4.640 0.004 0.000 0.236 67 D C 1.340 177.684 176.300 0.073 0.000 1.138 67 D CA 1.979 56.059 54.000 0.133 0.000 0.676 67 D CB -1.075 39.838 40.800 0.188 0.000 1.069 67 D HN 1.341 nan 8.370 nan 0.000 0.430 68 G N -1.216 107.612 108.800 0.047 0.000 2.383 68 G HA2 -0.393 3.570 3.960 0.004 0.000 0.229 68 G HA3 -0.393 3.570 3.960 0.004 0.000 0.229 68 G C 0.483 175.389 174.900 0.011 0.000 1.089 68 G CA 0.484 45.599 45.100 0.027 0.000 0.640 68 G HN 0.404 nan 8.290 nan 0.000 0.510 69 K N 1.517 121.923 120.400 0.011 0.000 2.484 69 K HA 0.395 4.718 4.320 0.004 0.000 0.280 69 K C 0.455 177.035 176.600 -0.034 0.000 1.013 69 K CA 0.363 56.645 56.287 -0.008 0.000 1.029 69 K CB 0.865 33.361 32.500 -0.006 0.000 0.902 69 K HN 0.491 nan 8.250 nan 0.000 0.481 70 K N 4.558 124.937 120.400 -0.035 0.000 2.263 70 K HA 0.284 4.606 4.320 0.004 0.000 0.272 70 K C -0.830 175.729 176.600 -0.068 0.000 1.033 70 K CA -0.301 55.954 56.287 -0.053 0.000 0.884 70 K CB 0.426 32.903 32.500 -0.040 0.000 1.107 70 K HN 0.506 nan 8.250 nan 0.000 0.460 71 I N 4.534 125.042 120.570 -0.104 0.000 2.354 71 I HA 0.092 4.264 4.170 0.004 0.000 0.286 71 I C 0.504 176.515 176.117 -0.176 0.000 1.007 71 I CA -0.887 60.341 61.300 -0.120 0.000 1.167 71 I CB 1.699 39.614 38.000 -0.142 0.000 1.320 71 I HN 0.660 nan 8.210 nan 0.000 0.458 72 T N 4.461 118.893 114.554 -0.204 0.000 2.907 72 T HA 0.462 4.814 4.350 0.004 0.000 0.298 72 T C -0.237 174.131 174.700 -0.552 0.000 1.017 72 T CA -0.458 61.428 62.100 -0.358 0.000 1.118 72 T CB 1.083 69.720 68.868 -0.386 0.000 0.948 72 T HN 0.241 nan 8.240 nan 0.000 0.531 73 V N 4.577 124.147 119.914 -0.574 0.000 2.459 73 V HA 0.569 4.692 4.120 0.004 0.000 0.295 73 V C -0.421 175.299 176.094 -0.623 0.000 1.029 73 V CA -0.877 61.106 62.300 -0.528 0.000 0.874 73 V CB 0.815 32.445 31.823 -0.321 0.000 0.985 73 V HN 0.909 nan 8.190 nan 0.000 0.438 74 F N 2.313 122.178 119.950 -0.142 0.000 2.523 74 F HA 0.552 5.081 4.527 0.003 0.000 0.329 74 F C 0.976 176.687 175.800 -0.147 0.000 1.061 74 F CA -0.809 57.090 58.000 -0.169 0.000 0.967 74 F CB 1.846 40.684 39.000 -0.271 0.000 1.218 74 F HN 0.376 nan 8.300 nan 0.000 0.480 75 N N 0.845 119.586 118.700 0.069 0.000 2.433 75 N HA 0.064 4.807 4.740 0.004 0.000 0.270 75 N C -0.814 174.658 175.510 -0.064 0.000 1.354 75 N CA -0.126 52.911 53.050 -0.022 0.000 0.889 75 N CB 0.534 38.993 38.487 -0.047 0.000 1.285 75 N HN 0.518 nan 8.380 nan 0.000 0.503 76 E N 0.777 120.939 120.200 -0.063 0.000 2.360 76 E HA 0.043 4.395 4.350 0.004 0.000 0.269 76 E C 1.052 177.606 176.600 -0.076 0.000 1.022 76 E CA -0.175 56.163 56.400 -0.104 0.000 0.887 76 E CB 1.572 31.166 29.700 -0.177 0.000 0.990 76 E HN 0.125 nan 8.360 nan 0.000 0.426 77 M N 2.560 122.112 119.600 -0.080 0.000 2.334 77 M HA -0.013 4.470 4.480 0.004 0.000 0.266 77 M C -0.099 176.231 176.300 0.051 0.000 1.082 77 M CA 1.466 56.746 55.300 -0.033 0.000 1.141 77 M CB 0.420 32.986 32.600 -0.058 0.000 1.380 77 M HN 0.134 nan 8.290 nan 0.000 0.440 78 K N 0.909 121.289 120.400 -0.032 0.000 2.307 78 K HA 0.304 4.627 4.320 0.004 0.000 0.263 78 K C -1.970 174.498 176.600 -0.220 0.000 0.973 78 K CA -1.863 54.368 56.287 -0.094 0.000 0.846 78 K CB 1.231 33.673 32.500 -0.096 0.000 1.100 78 K HN -0.060 nan 8.250 nan 0.000 0.438 79 P HA -0.271 nan 4.420 nan 0.000 0.217 79 P C 0.453 177.501 177.300 -0.419 0.000 1.148 79 P CA 1.495 64.271 63.100 -0.539 0.000 0.834 79 P CB 0.248 31.252 31.700 -1.160 0.000 0.783 80 E N -0.811 119.179 120.200 -0.350 0.000 2.321 80 E HA 0.000 4.353 4.350 0.004 0.000 0.189 80 E C 0.446 176.934 176.600 -0.186 0.000 1.125 80 E CA 0.069 56.333 56.400 -0.226 0.000 1.005 80 E CB -0.778 28.815 29.700 -0.177 0.000 1.140 80 E HN 0.204 nan 8.360 nan 0.000 0.457 81 N N 0.392 118.954 118.700 -0.231 0.000 2.129 81 N HA 0.201 4.944 4.740 0.004 0.000 0.222 81 N C 0.138 175.434 175.510 -0.356 0.000 1.303 81 N CA -0.192 52.719 53.050 -0.232 0.000 0.897 81 N CB 0.852 39.227 38.487 -0.188 0.000 1.093 81 N HN 0.199 nan 8.380 nan 0.000 0.501 82 I N 4.201 124.485 120.570 -0.476 0.000 2.505 82 I HA 0.087 4.260 4.170 0.004 0.000 0.287 82 I C -1.710 173.867 176.117 -0.900 0.000 1.104 82 I CA -1.048 59.727 61.300 -0.876 0.000 1.387 82 I CB 0.742 38.018 38.000 -1.206 0.000 1.404 82 I HN -0.226 nan 8.210 nan 0.000 0.528 83 P HA -0.018 nan 4.420 nan 0.000 0.225 83 P C 0.629 177.639 177.300 -0.483 0.000 1.768 83 P CA -0.074 62.661 63.100 -0.609 0.000 0.943 83 P CB -0.185 31.200 31.700 -0.525 0.000 1.936 84 W N 1.774 122.920 121.300 -0.256 0.000 2.302 84 W HA -0.311 4.353 4.660 0.006 0.000 0.320 84 W C 2.734 179.257 176.519 0.006 0.000 1.241 84 W CA 1.654 58.957 57.345 -0.071 0.000 1.264 84 W CB -1.390 28.053 29.460 -0.028 0.000 1.154 84 W HN 0.218 nan 8.180 nan 0.000 0.483 85 S N 0.410 116.253 115.700 0.237 0.000 2.392 85 S HA -0.340 4.132 4.470 0.004 0.000 0.232 85 S C 1.646 176.325 174.600 0.132 0.000 1.041 85 S CA 1.750 60.042 58.200 0.153 0.000 1.026 85 S CB -0.635 62.623 63.200 0.097 0.000 0.845 85 S HN 0.154 nan 8.310 nan 0.000 0.465 86 K N 2.482 122.946 120.400 0.106 0.000 2.057 86 K HA 0.145 4.468 4.320 0.004 0.000 0.207 86 K C 2.029 178.742 176.600 0.189 0.000 1.049 86 K CA 1.533 57.891 56.287 0.119 0.000 0.931 86 K CB -1.048 31.506 32.500 0.090 0.000 0.714 86 K HN 0.477 nan 8.250 nan 0.000 0.440 87 A N -0.948 122.053 122.820 0.301 0.000 2.208 87 A HA 0.281 4.604 4.320 0.004 0.000 0.209 87 A C 1.278 178.987 177.584 0.209 0.000 1.161 87 A CA 0.845 53.057 52.037 0.293 0.000 0.782 87 A CB -0.491 18.780 19.000 0.452 0.000 0.816 87 A HN 0.517 nan 8.150 nan 0.000 0.477 88 G N -1.766 107.152 108.800 0.198 0.000 2.149 88 G HA2 0.107 4.069 3.960 0.004 0.000 0.235 88 G HA3 0.107 4.069 3.960 0.004 0.000 0.235 88 G C 0.251 175.241 174.900 0.149 0.000 1.018 88 G CA 0.286 45.473 45.100 0.145 0.000 0.728 88 G HN 1.569 nan 8.290 nan 0.000 0.508 89 A N -0.494 122.452 122.820 0.210 0.000 2.309 89 A HA 0.759 5.082 4.320 0.004 0.000 0.290 89 A C 0.875 178.480 177.584 0.035 0.000 1.206 89 A CA 0.535 52.653 52.037 0.135 0.000 0.850 89 A CB 0.505 19.636 19.000 0.218 0.000 1.118 89 A HN 0.454 nan 8.150 nan 0.000 0.523 90 E N 1.222 121.436 120.200 0.024 0.000 2.244 90 E HA 0.062 4.415 4.350 0.004 0.000 0.196 90 E C -0.860 175.620 176.600 -0.200 0.000 0.939 90 E CA 0.559 56.943 56.400 -0.026 0.000 0.884 90 E CB 0.228 29.989 29.700 0.101 0.000 0.850 90 E HN 0.772 nan 8.360 nan 0.000 0.481 91 Y N 1.289 121.486 120.300 -0.173 0.000 2.417 91 Y HA 0.222 4.775 4.550 0.004 0.000 0.336 91 Y C -0.198 175.500 175.900 -0.337 0.000 0.961 91 Y CA -0.831 57.148 58.100 -0.201 0.000 1.215 91 Y CB 0.647 39.024 38.460 -0.138 0.000 1.120 91 Y HN -0.082 nan 8.280 nan 0.000 0.499 92 I N 4.614 124.943 120.570 -0.401 0.000 2.331 92 I HA 0.195 4.368 4.170 0.004 0.000 0.292 92 I C -0.129 175.773 176.117 -0.357 0.000 0.998 92 I CA -1.036 59.903 61.300 -0.603 0.000 1.267 92 I CB 1.139 38.513 38.000 -1.044 0.000 1.386 92 I HN 0.181 nan 8.210 nan 0.000 0.476 93 V N 6.058 125.819 119.914 -0.255 0.000 2.339 93 V HA 0.159 4.282 4.120 0.004 0.000 0.261 93 V C 0.662 176.718 176.094 -0.063 0.000 1.058 93 V CA -0.624 61.610 62.300 -0.111 0.000 0.897 93 V CB 0.560 32.352 31.823 -0.051 0.000 1.052 93 V HN 0.575 nan 8.190 nan 0.000 0.480 94 E N 3.600 123.781 120.200 -0.032 0.000 2.003 94 E HA 0.147 4.500 4.350 0.004 0.000 0.279 94 E C 0.724 177.409 176.600 0.143 0.000 1.132 94 E CA 0.059 56.514 56.400 0.091 0.000 0.888 94 E CB 1.092 30.884 29.700 0.153 0.000 1.056 94 E HN 0.778 nan 8.360 nan 0.000 0.399 95 S N 0.713 116.512 115.700 0.165 0.000 2.741 95 S HA 0.007 4.480 4.470 0.004 0.000 0.247 95 S C 1.227 175.913 174.600 0.143 0.000 1.050 95 S CA 0.097 58.387 58.200 0.151 0.000 1.025 95 S CB 0.070 63.355 63.200 0.142 0.000 0.897 95 S HN 0.366 nan 8.310 nan 0.000 0.508 96 T N -1.981 112.664 114.554 0.153 0.000 2.942 96 T HA 0.362 4.715 4.350 0.004 0.000 0.265 96 T C 1.881 176.577 174.700 -0.006 0.000 1.062 96 T CA 1.233 63.385 62.100 0.087 0.000 1.139 96 T CB -0.746 68.156 68.868 0.055 0.000 0.883 96 T HN 1.361 nan 8.240 nan 0.000 0.468 97 G N 0.308 109.102 108.800 -0.010 0.000 2.175 97 G HA2 -0.314 3.649 3.960 0.004 0.000 0.244 97 G HA3 -0.314 3.649 3.960 0.004 0.000 0.244 97 G C 0.979 175.812 174.900 -0.112 0.000 0.982 97 G CA 0.591 45.671 45.100 -0.033 0.000 0.641 97 G HN 1.447 nan 8.290 nan 0.000 0.527 98 V N -3.586 116.158 119.914 -0.283 0.000 3.379 98 V HA 0.614 4.737 4.120 0.004 0.000 0.249 98 V C 1.079 176.928 176.094 -0.409 0.000 1.184 98 V CA 0.682 62.722 62.300 -0.433 0.000 1.106 98 V CB -0.255 31.158 31.823 -0.683 0.000 0.826 98 V HN 0.320 nan 8.190 nan 0.000 0.465 99 F N 2.964 122.970 119.950 0.092 0.000 2.461 99 F HA 0.504 5.033 4.527 0.003 0.000 0.321 99 F C 1.611 177.467 175.800 0.093 0.000 1.203 99 F CA -0.268 57.783 58.000 0.085 0.000 1.238 99 F CB 0.055 39.112 39.000 0.094 0.000 1.528 99 F HN 0.175 nan 8.300 nan 0.000 0.554 100 T N -3.554 111.104 114.554 0.173 0.000 3.081 100 T HA 0.063 4.416 4.350 0.004 0.000 0.250 100 T C 0.784 175.562 174.700 0.130 0.000 1.100 100 T CA 0.375 62.557 62.100 0.136 0.000 1.038 100 T CB -0.404 68.514 68.868 0.083 0.000 0.962 100 T HN 0.315 nan 8.240 nan 0.000 0.516 101 T N -0.847 113.790 114.554 0.139 0.000 2.925 101 T HA 0.589 4.942 4.350 0.004 0.000 0.285 101 T C 1.427 176.205 174.700 0.130 0.000 1.021 101 T CA -0.966 61.205 62.100 0.117 0.000 1.042 101 T CB 1.143 70.070 68.868 0.097 0.000 1.037 101 T HN 0.077 nan 8.240 nan 0.000 0.481 102 I N 0.580 121.223 120.570 0.122 0.000 2.145 102 I HA -0.224 3.948 4.170 0.004 0.000 0.244 102 I C 2.852 179.050 176.117 0.135 0.000 1.075 102 I CA 1.450 62.834 61.300 0.139 0.000 1.332 102 I CB -0.420 37.655 38.000 0.125 0.000 1.033 102 I HN 0.753 nan 8.210 nan 0.000 0.410 103 E N 1.665 121.929 120.200 0.107 0.000 2.019 103 E HA -0.275 4.078 4.350 0.004 0.000 0.208 103 E C 2.117 178.767 176.600 0.083 0.000 1.030 103 E CA 2.120 58.575 56.400 0.090 0.000 0.856 103 E CB -0.375 29.370 29.700 0.075 0.000 0.781 103 E HN 0.589 nan 8.360 nan 0.000 0.471 104 K N 0.065 120.521 120.400 0.092 0.000 2.288 104 K HA 0.107 4.430 4.320 0.004 0.000 0.201 104 K C 1.972 178.577 176.600 0.009 0.000 1.048 104 K CA 1.080 57.406 56.287 0.065 0.000 0.956 104 K CB -0.024 32.583 32.500 0.179 0.000 0.746 104 K HN 0.033 nan 8.250 nan 0.000 0.461 105 A N 1.611 124.489 122.820 0.096 0.000 2.014 105 A HA -0.024 4.299 4.320 0.004 0.000 0.218 105 A C 2.099 179.662 177.584 -0.034 0.000 1.163 105 A CA 1.260 53.359 52.037 0.103 0.000 0.652 105 A CB -0.436 18.660 19.000 0.160 0.000 0.808 105 A HN 0.345 nan 8.150 nan 0.000 0.449 106 S N -0.034 115.676 115.700 0.016 0.000 2.442 106 S HA -0.019 4.454 4.470 0.004 0.000 0.236 106 S C 2.195 176.757 174.600 -0.064 0.000 1.007 106 S CA 0.841 59.089 58.200 0.079 0.000 0.965 106 S CB -0.383 63.021 63.200 0.340 0.000 0.773 106 S HN 0.802 nan 8.310 nan 0.000 0.504 107 A N 2.026 124.735 122.820 -0.185 0.000 1.940 107 A HA -0.266 4.057 4.320 0.004 0.000 0.221 107 A C 1.752 179.192 177.584 -0.240 0.000 1.190 107 A CA 1.857 53.740 52.037 -0.257 0.000 0.647 107 A CB -1.047 17.670 19.000 -0.471 0.000 0.821 107 A HN 0.595 nan 8.150 nan 0.000 0.457 108 H N -1.770 117.175 119.070 -0.208 0.000 2.457 108 H HA -0.149 4.409 4.556 0.004 0.000 0.297 108 H C 1.808 177.073 175.328 -0.106 0.000 1.092 108 H CA 1.635 57.616 56.048 -0.112 0.000 1.309 108 H CB -0.389 29.223 29.762 -0.250 0.000 1.382 108 H HN 0.620 nan 8.280 nan 0.000 0.535 109 F N 1.441 121.471 119.950 0.132 0.000 2.186 109 F HA -0.120 4.410 4.527 0.005 0.000 0.299 109 F C 2.422 178.254 175.800 0.053 0.000 1.090 109 F CA 1.239 59.280 58.000 0.068 0.000 1.307 109 F CB -0.253 38.762 39.000 0.025 0.000 1.019 109 F HN 0.168 nan 8.300 nan 0.000 0.489 110 K N 0.261 120.775 120.400 0.189 0.000 2.515 110 K HA 0.056 4.378 4.320 0.004 0.000 0.196 110 K C 1.744 178.381 176.600 0.062 0.000 1.038 110 K CA 1.367 57.710 56.287 0.094 0.000 0.967 110 K CB -0.757 31.764 32.500 0.036 0.000 0.780 110 K HN 0.180 nan 8.250 nan 0.000 0.483 111 G N -0.479 108.383 108.800 0.103 0.000 3.088 111 G HA2 0.310 4.273 3.960 0.004 0.000 0.217 111 G HA3 0.310 4.273 3.960 0.004 0.000 0.217 111 G C 0.853 175.841 174.900 0.147 0.000 1.159 111 G CA -0.114 45.029 45.100 0.071 0.000 0.760 111 G HN 0.583 nan 8.290 nan 0.000 0.550 112 G N -1.260 107.646 108.800 0.177 0.000 2.168 112 G HA2 0.174 4.136 3.960 0.004 0.000 0.197 112 G HA3 0.174 4.136 3.960 0.004 0.000 0.197 112 G C 0.488 175.490 174.900 0.170 0.000 0.997 112 G CA 0.077 45.273 45.100 0.159 0.000 0.658 112 G HN 1.215 nan 8.290 nan 0.000 0.513 113 A N -0.209 122.726 122.820 0.191 0.000 2.407 113 A HA 0.740 5.063 4.320 0.004 0.000 0.248 113 A C 1.199 178.866 177.584 0.138 0.000 1.082 113 A CA 1.363 53.419 52.037 0.031 0.000 0.785 113 A CB 0.773 19.659 19.000 -0.190 0.000 1.020 113 A HN 0.348 nan 8.150 nan 0.000 0.489 114 K N 0.410 120.786 120.400 -0.039 0.000 2.063 114 K HA 0.139 4.462 4.320 0.004 0.000 0.204 114 K C 0.182 176.784 176.600 0.002 0.000 1.039 114 K CA 1.347 57.590 56.287 -0.072 0.000 0.957 114 K CB 0.103 32.434 32.500 -0.281 0.000 0.764 114 K HN 0.601 nan 8.250 nan 0.000 0.447 115 K N -0.165 120.059 120.400 -0.292 0.000 2.400 115 K HA 0.463 4.786 4.320 0.004 0.000 0.246 115 K C -1.281 175.213 176.600 -0.176 0.000 0.995 115 K CA -0.941 55.258 56.287 -0.146 0.000 0.840 115 K CB 2.359 34.618 32.500 -0.402 0.000 1.293 115 K HN -0.154 nan 8.250 nan 0.000 0.445 116 V N 2.394 122.278 119.914 -0.050 0.000 2.577 116 V HA 0.428 4.551 4.120 0.004 0.000 0.303 116 V C -0.795 175.294 176.094 -0.009 0.000 1.042 116 V CA -0.892 61.327 62.300 -0.134 0.000 0.872 116 V CB 1.684 33.390 31.823 -0.195 0.000 0.998 116 V HN 0.538 nan 8.190 nan 0.000 0.423 117 I N 5.775 126.326 120.570 -0.032 0.000 2.354 117 I HA 0.442 4.614 4.170 0.004 0.000 0.286 117 I C -0.374 175.767 176.117 0.039 0.000 1.007 117 I CA -0.214 61.099 61.300 0.022 0.000 1.167 117 I CB 1.434 39.432 38.000 -0.004 0.000 1.320 117 I HN 0.357 nan 8.210 nan 0.000 0.458 118 I N 5.325 125.951 120.570 0.092 0.000 2.337 118 I HA 0.095 4.267 4.170 0.004 0.000 0.291 118 I C 0.959 177.162 176.117 0.145 0.000 1.046 118 I CA 0.181 61.553 61.300 0.120 0.000 1.324 118 I CB 0.848 38.931 38.000 0.138 0.000 1.409 118 I HN 0.625 nan 8.210 nan 0.000 0.494 119 S N 5.400 121.195 115.700 0.160 0.000 3.456 119 S HA 0.755 5.227 4.470 0.004 0.000 0.229 119 S C 0.158 174.947 174.600 0.316 0.000 1.416 119 S CA -0.133 58.227 58.200 0.266 0.000 1.197 119 S CB -0.456 62.894 63.200 0.251 0.000 1.201 119 S HN 0.805 nan 8.310 nan 0.000 0.479 120 A N 0.947 123.906 122.820 0.232 0.000 2.567 120 A HA 0.722 5.045 4.320 0.004 0.000 0.291 120 A C -3.365 174.284 177.584 0.109 0.000 1.048 120 A CA -1.456 50.658 52.037 0.129 0.000 0.661 120 A CB 0.039 19.087 19.000 0.079 0.000 1.288 120 A HN 0.329 nan 8.150 nan 0.000 0.424 121 P HA 0.334 nan 4.420 nan 0.000 0.268 121 P C -0.325 177.009 177.300 0.057 0.000 1.208 121 P CA 0.262 63.392 63.100 0.051 0.000 0.777 121 P CB 0.923 32.634 31.700 0.018 0.000 0.875 122 S N 0.826 116.559 115.700 0.056 0.000 2.548 122 S HA 0.614 5.087 4.470 0.004 0.000 0.286 122 S C 0.761 175.386 174.600 0.042 0.000 1.098 122 S CA -0.240 57.997 58.200 0.061 0.000 0.930 122 S CB 1.149 64.399 63.200 0.084 0.000 1.070 122 S HN 0.323 nan 8.310 nan 0.000 0.480 123 A N 2.174 125.019 122.820 0.042 0.000 2.067 123 A HA 0.119 4.441 4.320 0.004 0.000 0.217 123 A C 1.112 178.714 177.584 0.030 0.000 1.156 123 A CA 1.561 53.615 52.037 0.029 0.000 0.683 123 A CB -0.340 18.678 19.000 0.029 0.000 0.808 123 A HN 0.907 nan 8.150 nan 0.000 0.455 124 D N -2.174 118.253 120.400 0.045 0.000 2.490 124 D HA 0.346 4.989 4.640 0.004 0.000 0.246 124 D C 0.487 176.822 176.300 0.059 0.000 1.196 124 D CA 0.483 54.510 54.000 0.045 0.000 0.812 124 D CB -0.639 40.190 40.800 0.048 0.000 1.191 124 D HN 0.268 nan 8.370 nan 0.000 0.531 125 A N 1.180 124.047 122.820 0.077 0.000 2.340 125 A HA 0.590 4.913 4.320 0.004 0.000 0.268 125 A C -2.447 175.190 177.584 0.087 0.000 1.100 125 A CA -1.166 50.935 52.037 0.107 0.000 0.803 125 A CB 0.041 19.124 19.000 0.138 0.000 1.043 125 A HN -0.056 nan 8.150 nan 0.000 0.488 126 P HA 0.137 nan 4.420 nan 0.000 0.263 126 P C -0.515 176.754 177.300 -0.052 0.000 1.195 126 P CA 0.682 63.789 63.100 0.011 0.000 0.762 126 P CB 0.296 32.101 31.700 0.176 0.000 0.799 127 M N 3.782 123.228 119.600 -0.256 0.000 2.209 127 M HA 0.439 4.922 4.480 0.004 0.000 0.355 127 M C -0.627 175.402 176.300 -0.451 0.000 1.171 127 M CA -0.140 55.056 55.300 -0.172 0.000 1.069 127 M CB 0.594 33.145 32.600 -0.081 0.000 1.622 127 M HN 0.216 nan 8.290 nan 0.000 0.459 128 F N 1.642 121.622 119.950 0.049 0.000 2.577 128 F HA 0.721 5.250 4.527 0.004 0.000 0.318 128 F C -0.482 175.323 175.800 0.009 0.000 1.065 128 F CA -0.931 57.085 58.000 0.027 0.000 0.929 128 F CB 1.799 40.810 39.000 0.018 0.000 1.237 128 F HN 0.091 nan 8.300 nan 0.000 0.468 129 V N 1.488 121.507 119.914 0.176 0.000 2.462 129 V HA 0.179 4.301 4.120 0.004 0.000 0.288 129 V C -0.668 175.458 176.094 0.052 0.000 1.020 129 V CA -1.161 61.191 62.300 0.087 0.000 0.857 129 V CB 1.337 33.187 31.823 0.046 0.000 1.013 129 V HN 0.919 nan 8.190 nan 0.000 0.431 130 C N 4.189 123.495 119.300 0.011 0.000 2.465 130 C HA 0.401 4.864 4.460 0.004 0.000 0.402 130 C C 1.820 176.792 174.990 -0.030 0.000 1.448 130 C CA 1.442 60.434 59.018 -0.044 0.000 1.589 130 C CB -0.836 26.863 27.740 -0.067 0.000 2.535 130 C HN 1.453 nan 8.230 nan 0.000 0.600 131 G N 2.104 110.876 108.800 -0.048 0.000 2.241 131 G HA2 -0.227 3.736 3.960 0.004 0.000 0.244 131 G HA3 -0.227 3.736 3.960 0.004 0.000 0.244 131 G C 0.411 175.303 174.900 -0.013 0.000 0.998 131 G CA 0.414 45.496 45.100 -0.030 0.000 0.621 131 G HN 0.642 nan 8.290 nan 0.000 0.519 132 V N 0.851 120.766 119.914 0.001 0.000 2.854 132 V HA 0.236 4.358 4.120 0.004 0.000 0.236 132 V C 1.401 177.511 176.094 0.027 0.000 1.157 132 V CA 1.709 64.016 62.300 0.012 0.000 1.187 132 V CB 0.264 32.094 31.823 0.011 0.000 0.949 132 V HN 0.712 nan 8.190 nan 0.000 0.488 133 N N -0.446 118.289 118.700 0.059 0.000 2.466 133 N HA 0.184 4.927 4.740 0.004 0.000 0.272 133 N C 0.721 176.372 175.510 0.234 0.000 1.455 133 N CA -0.076 53.033 53.050 0.099 0.000 0.875 133 N CB -0.065 38.447 38.487 0.041 0.000 1.372 133 N HN 0.346 nan 8.380 nan 0.000 0.492 134 L N 0.750 122.056 121.223 0.138 0.000 2.201 134 L HA -0.063 4.280 4.340 0.004 0.000 0.212 134 L C 2.181 179.148 176.870 0.162 0.000 1.105 134 L CA 1.150 56.031 54.840 0.069 0.000 0.775 134 L CB -0.116 41.704 42.059 -0.398 0.000 0.913 134 L HN 0.298 nan 8.230 nan 0.000 0.440 135 E N 0.663 120.942 120.200 0.132 0.000 2.463 135 E HA -0.281 4.071 4.350 0.004 0.000 0.201 135 E C 1.651 178.382 176.600 0.218 0.000 1.045 135 E CA 0.840 57.342 56.400 0.169 0.000 0.872 135 E CB -0.263 29.496 29.700 0.099 0.000 0.797 135 E HN 0.469 nan 8.360 nan 0.000 0.538 136 K N 0.243 120.822 120.400 0.299 0.000 2.426 136 K HA -0.042 4.280 4.320 0.004 0.000 0.193 136 K C 0.045 176.896 176.600 0.418 0.000 1.028 136 K CA -0.279 56.191 56.287 0.304 0.000 1.047 136 K CB 0.085 32.734 32.500 0.249 0.000 0.821 136 K HN 0.043 nan 8.250 nan 0.000 0.513 137 Y N 1.427 121.934 120.300 0.345 0.000 2.336 137 Y HA 0.127 4.680 4.550 0.004 0.000 0.331 137 Y C -0.460 175.496 175.900 0.094 0.000 1.211 137 Y CA -0.148 58.050 58.100 0.163 0.000 1.346 137 Y CB 0.794 39.147 38.460 -0.178 0.000 1.271 137 Y HN 0.046 nan 8.280 nan 0.000 0.538 138 S N 3.484 118.617 115.700 -0.945 0.000 2.546 138 S HA 0.367 4.839 4.470 0.004 0.000 0.274 138 S C 0.010 174.078 174.600 -0.887 0.000 1.121 138 S CA -1.047 56.743 58.200 -0.684 0.000 0.887 138 S CB 2.050 65.087 63.200 -0.272 0.000 1.094 138 S HN 0.739 nan 8.310 nan 0.000 0.474 139 K N 1.454 121.583 120.400 -0.453 0.000 2.127 139 K HA -0.197 4.125 4.320 0.004 0.000 0.208 139 K C 1.390 177.888 176.600 -0.171 0.000 1.047 139 K CA 1.983 58.136 56.287 -0.224 0.000 0.927 139 K CB -0.562 31.887 32.500 -0.086 0.000 0.716 139 K HN 0.840 nan 8.250 nan 0.000 0.450 140 D N 0.941 121.238 120.400 -0.171 0.000 2.351 140 D HA -0.170 4.473 4.640 0.004 0.000 0.216 140 D C 0.414 176.664 176.300 -0.084 0.000 0.968 140 D CA 0.602 54.536 54.000 -0.110 0.000 0.899 140 D CB -0.138 40.608 40.800 -0.089 0.000 0.907 140 D HN 0.276 nan 8.370 nan 0.000 0.514 141 M N 1.056 120.593 119.600 -0.106 0.000 2.143 141 M HA 0.120 4.603 4.480 0.004 0.000 0.348 141 M C 0.992 177.352 176.300 0.100 0.000 1.375 141 M CA -0.269 55.046 55.300 0.025 0.000 1.124 141 M CB 1.446 34.097 32.600 0.085 0.000 1.669 141 M HN -0.275 nan 8.290 nan 0.000 0.469 142 K N 1.987 122.442 120.400 0.092 0.000 2.284 142 K HA 0.223 4.546 4.320 0.004 0.000 0.198 142 K C 0.008 176.809 176.600 0.336 0.000 1.048 142 K CA 0.611 56.980 56.287 0.136 0.000 0.987 142 K CB 0.542 32.989 32.500 -0.088 0.000 0.800 142 K HN 0.443 nan 8.250 nan 0.000 0.486 143 V N 2.265 122.348 119.914 0.282 0.000 2.569 143 V HA 0.288 4.410 4.120 0.004 0.000 0.301 143 V C -0.420 175.819 176.094 0.242 0.000 1.044 143 V CA -1.027 61.429 62.300 0.260 0.000 0.874 143 V CB 1.992 33.971 31.823 0.260 0.000 1.002 143 V HN 0.010 nan 8.190 nan 0.000 0.424 144 V N 1.824 121.876 119.914 0.231 0.000 3.126 144 V HA 0.957 5.080 4.120 0.004 0.000 0.314 144 V C -0.416 175.820 176.094 0.237 0.000 1.138 144 V CA -0.658 61.821 62.300 0.298 0.000 1.034 144 V CB 2.272 34.306 31.823 0.351 0.000 1.075 144 V HN 0.794 nan 8.190 nan 0.000 0.442 145 S N 0.393 116.260 115.700 0.279 0.000 2.526 145 S HA 0.445 4.918 4.470 0.004 0.000 0.293 145 S C 0.074 174.816 174.600 0.236 0.000 1.092 145 S CA -0.542 57.783 58.200 0.209 0.000 0.980 145 S CB 1.448 64.741 63.200 0.156 0.000 1.048 145 S HN 1.010 nan 8.310 nan 0.000 0.483 146 N N 2.590 121.406 118.700 0.194 0.000 2.295 146 N HA 0.335 5.078 4.740 0.004 0.000 0.221 146 N C 0.638 176.301 175.510 0.257 0.000 1.129 146 N CA 0.424 53.581 53.050 0.178 0.000 0.836 146 N CB -0.095 38.406 38.487 0.024 0.000 1.040 146 N HN 0.893 nan 8.380 nan 0.000 0.494 147 A N 0.376 123.320 122.820 0.207 0.000 5.949 147 A HA -0.243 4.080 4.320 0.004 0.000 0.275 147 A C 0.185 177.882 177.584 0.188 0.000 2.055 147 A CA 0.801 52.932 52.037 0.156 0.000 0.713 147 A CB -1.816 17.253 19.000 0.115 0.000 1.146 147 A HN 0.576 nan 8.150 nan 0.000 0.370 148 S N -1.685 114.059 115.700 0.072 0.000 2.704 148 S HA 0.518 4.991 4.470 0.004 0.000 0.305 148 S C 1.352 175.855 174.600 -0.162 0.000 1.107 148 S CA 0.189 58.321 58.200 -0.114 0.000 0.993 148 S CB 0.992 64.136 63.200 -0.092 0.000 1.110 148 S HN 2.408 nan 8.310 nan 0.000 0.534 149 C N -0.089 118.954 119.300 -0.429 0.000 2.411 149 C HA -0.022 4.441 4.460 0.004 0.000 0.279 149 C C 2.302 177.265 174.990 -0.045 0.000 1.288 149 C CA 1.220 60.146 59.018 -0.153 0.000 1.764 149 C CB -2.285 25.418 27.740 -0.061 0.000 1.974 149 C HN 0.894 nan 8.230 nan 0.000 0.498 150 T N 0.914 115.431 114.554 -0.061 0.000 2.937 150 T HA -0.059 4.294 4.350 0.004 0.000 0.260 150 T C 1.899 176.465 174.700 -0.224 0.000 1.051 150 T CA 1.984 63.951 62.100 -0.222 0.000 1.141 150 T CB -0.563 68.308 68.868 0.005 0.000 0.879 150 T HN 0.654 nan 8.240 nan 0.000 0.459 151 T N 2.671 117.164 114.554 -0.101 0.000 2.759 151 T HA -0.104 4.249 4.350 0.004 0.000 0.269 151 T C 1.945 176.605 174.700 -0.067 0.000 1.042 151 T CA 0.861 62.921 62.100 -0.067 0.000 1.140 151 T CB -0.350 68.507 68.868 -0.018 0.000 0.864 151 T HN 0.353 nan 8.240 nan 0.000 0.455 152 N N 0.275 118.953 118.700 -0.036 0.000 2.364 152 N HA -0.083 4.659 4.740 0.004 0.000 0.183 152 N C 2.038 177.494 175.510 -0.090 0.000 1.022 152 N CA 0.754 53.800 53.050 -0.006 0.000 0.883 152 N CB -0.222 38.331 38.487 0.110 0.000 0.965 152 N HN 0.416 nan 8.380 nan 0.000 0.438 153 C N 0.113 119.259 119.300 -0.257 0.000 2.519 153 C HA 0.204 4.667 4.460 0.004 0.000 0.281 153 C C 2.601 177.479 174.990 -0.186 0.000 1.331 153 C CA -0.254 58.569 59.018 -0.324 0.000 1.725 153 C CB -1.077 26.143 27.740 -0.865 0.000 2.079 153 C HN 0.348 nan 8.230 nan 0.000 0.496 154 L N 1.270 122.386 121.223 -0.178 0.000 2.005 154 L HA 0.025 4.368 4.340 0.004 0.000 0.207 154 L C 2.952 179.792 176.870 -0.049 0.000 1.072 154 L CA 1.882 56.666 54.840 -0.095 0.000 0.744 154 L CB -0.902 41.104 42.059 -0.088 0.000 0.895 154 L HN 0.438 nan 8.230 nan 0.000 0.433 155 A N 0.693 123.485 122.820 -0.047 0.000 1.896 155 A HA -0.227 4.096 4.320 0.004 0.000 0.220 155 A C -0.145 177.433 177.584 -0.009 0.000 1.206 155 A CA 2.361 54.383 52.037 -0.025 0.000 0.647 155 A CB -2.086 16.902 19.000 -0.021 0.000 0.828 155 A HN 0.369 nan 8.150 nan 0.000 0.455 156 P HA -0.124 nan 4.420 nan 0.000 0.215 156 P C 1.686 178.995 177.300 0.015 0.000 1.157 156 P CA 1.573 64.677 63.100 0.006 0.000 0.874 156 P CB -0.159 31.548 31.700 0.011 0.000 0.790 157 V N -0.004 119.926 119.914 0.026 0.000 2.343 157 V HA -0.271 3.852 4.120 0.004 0.000 0.247 157 V C 2.451 178.574 176.094 0.048 0.000 1.051 157 V CA 2.301 64.632 62.300 0.051 0.000 1.036 157 V CB -1.736 30.139 31.823 0.086 0.000 0.654 157 V HN 0.103 nan 8.190 nan 0.000 0.451 158 A N -0.175 122.664 122.820 0.032 0.000 1.877 158 A HA -0.280 4.042 4.320 0.004 0.000 0.216 158 A C 2.347 179.968 177.584 0.061 0.000 1.186 158 A CA 2.246 54.306 52.037 0.037 0.000 0.620 158 A CB -0.539 18.461 19.000 -0.001 0.000 0.822 158 A HN 0.537 nan 8.150 nan 0.000 0.443 159 K N -0.171 120.253 120.400 0.041 0.000 2.020 159 K HA -0.147 4.176 4.320 0.004 0.000 0.212 159 K C 1.854 178.477 176.600 0.038 0.000 1.050 159 K CA 1.984 58.302 56.287 0.051 0.000 0.929 159 K CB -0.393 32.120 32.500 0.022 0.000 0.714 159 K HN 0.226 nan 8.250 nan 0.000 0.443 160 V N 1.905 121.824 119.914 0.007 0.000 2.287 160 V HA -0.270 3.853 4.120 0.004 0.000 0.248 160 V C 2.458 178.537 176.094 -0.025 0.000 1.053 160 V CA 1.744 64.022 62.300 -0.036 0.000 1.027 160 V CB -0.393 31.397 31.823 -0.055 0.000 0.646 160 V HN 0.339 nan 8.190 nan 0.000 0.447 161 L N -0.773 120.493 121.223 0.071 0.000 2.017 161 L HA -0.226 4.117 4.340 0.004 0.000 0.208 161 L C 2.638 179.608 176.870 0.167 0.000 1.073 161 L CA 2.061 57.016 54.840 0.191 0.000 0.745 161 L CB -0.749 41.434 42.059 0.206 0.000 0.894 161 L HN 0.440 nan 8.230 nan 0.000 0.432 162 H N 0.369 119.454 119.070 0.024 0.000 2.321 162 H HA -0.170 4.389 4.556 0.005 0.000 0.300 162 H C 2.139 177.435 175.328 -0.054 0.000 1.087 162 H CA 1.907 57.959 56.048 0.006 0.000 1.319 162 H CB 0.076 29.839 29.762 0.001 0.000 1.379 162 H HN 0.275 nan 8.280 nan 0.000 0.501 163 E N -0.519 119.589 120.200 -0.153 0.000 2.153 163 E HA -0.155 4.197 4.350 0.004 0.000 0.194 163 E C 1.856 178.259 176.600 -0.329 0.000 0.988 163 E CA 0.978 57.229 56.400 -0.248 0.000 0.811 163 E CB 0.084 29.693 29.700 -0.152 0.000 0.746 163 E HN 0.548 nan 8.360 nan 0.000 0.466 164 N N -0.708 117.719 118.700 -0.455 0.000 2.305 164 N HA 0.001 4.743 4.740 0.004 0.000 0.179 164 N C 0.990 175.939 175.510 -0.934 0.000 1.019 164 N CA 0.901 53.447 53.050 -0.839 0.000 0.869 164 N CB 0.295 37.970 38.487 -1.353 0.000 1.000 164 N HN 0.140 nan 8.380 nan 0.000 0.431 165 F N 0.230 120.152 119.950 -0.047 0.000 2.817 165 F HA 0.309 4.839 4.527 0.004 0.000 0.333 165 F C -0.169 175.627 175.800 -0.007 0.000 1.085 165 F CA -0.444 57.544 58.000 -0.020 0.000 1.170 165 F CB 0.454 39.459 39.000 0.008 0.000 1.066 165 F HN -0.169 nan 8.300 nan 0.000 0.564 166 E N 2.102 122.345 120.200 0.072 0.000 7.473 166 E HA -0.192 4.161 4.350 0.004 0.000 0.374 166 E C -0.981 175.800 176.600 0.301 0.000 0.644 166 E CA -0.089 56.377 56.400 0.110 0.000 1.131 166 E CB -0.328 29.392 29.700 0.034 0.000 0.938 166 E HN 0.374 nan 8.360 nan 0.000 0.266 167 I N 6.246 127.106 120.570 0.484 0.000 2.337 167 I HA 0.043 4.216 4.170 0.004 0.000 0.291 167 I C 1.563 177.768 176.117 0.147 0.000 1.046 167 I CA -0.529 60.905 61.300 0.224 0.000 1.324 167 I CB 1.125 39.190 38.000 0.108 0.000 1.409 167 I HN 0.449 nan 8.210 nan 0.000 0.494 168 V N 5.999 125.987 119.914 0.124 0.000 2.302 168 V HA -0.069 4.054 4.120 0.004 0.000 0.243 168 V C 0.573 176.705 176.094 0.063 0.000 1.036 168 V CA 1.370 63.726 62.300 0.093 0.000 1.020 168 V CB -0.464 31.416 31.823 0.095 0.000 0.657 168 V HN 0.887 nan 8.190 nan 0.000 0.453 169 E N -1.354 118.889 120.200 0.071 0.000 2.380 169 E HA 0.617 4.969 4.350 0.004 0.000 0.281 169 E C -0.625 176.010 176.600 0.059 0.000 0.999 169 E CA -0.573 55.859 56.400 0.054 0.000 0.800 169 E CB 1.984 31.720 29.700 0.060 0.000 1.228 169 E HN 0.185 nan 8.360 nan 0.000 0.436 170 G N 1.265 110.084 108.800 0.032 0.000 2.733 170 G HA2 0.582 4.544 3.960 0.004 0.000 0.297 170 G HA3 0.582 4.544 3.960 0.004 0.000 0.297 170 G C -1.573 173.331 174.900 0.007 0.000 1.422 170 G CA -0.819 44.293 45.100 0.019 0.000 0.942 170 G HN 0.344 nan 8.290 nan 0.000 0.510 171 L N 1.976 123.199 121.223 0.001 0.000 2.362 171 L HA 0.649 4.992 4.340 0.004 0.000 0.275 171 L C -0.026 176.832 176.870 -0.020 0.000 0.998 171 L CA -0.736 54.101 54.840 -0.004 0.000 0.820 171 L CB 2.276 44.343 42.059 0.013 0.000 1.270 171 L HN 0.484 nan 8.230 nan 0.000 0.415 172 M N 2.567 122.152 119.600 -0.025 0.000 2.456 172 M HA 0.544 5.026 4.480 0.004 0.000 0.324 172 M C -1.352 174.930 176.300 -0.030 0.000 1.124 172 M CA -0.062 55.220 55.300 -0.029 0.000 0.959 172 M CB 2.049 34.630 32.600 -0.031 0.000 1.692 172 M HN 0.507 nan 8.290 nan 0.000 0.444 173 T N 2.353 116.897 114.554 -0.017 0.000 2.848 173 T HA 0.407 4.759 4.350 0.004 0.000 0.285 173 T C -0.897 173.819 174.700 0.026 0.000 0.995 173 T CA -0.399 61.698 62.100 -0.006 0.000 0.970 173 T CB 1.618 70.514 68.868 0.048 0.000 0.976 173 T HN 0.711 nan 8.240 nan 0.000 0.441 174 T N 2.529 117.110 114.554 0.044 0.000 2.786 174 T HA 0.487 4.839 4.350 0.004 0.000 0.283 174 T C -0.541 174.255 174.700 0.161 0.000 0.992 174 T CA -0.512 61.653 62.100 0.109 0.000 0.954 174 T CB 0.392 69.361 68.868 0.168 0.000 0.934 174 T HN 0.320 nan 8.240 nan 0.000 0.440 175 V N 7.632 127.630 119.914 0.139 0.000 2.322 175 V HA 0.289 4.412 4.120 0.004 0.000 0.258 175 V C 0.520 176.689 176.094 0.125 0.000 1.074 175 V CA -0.708 61.689 62.300 0.162 0.000 0.909 175 V CB -0.210 31.661 31.823 0.080 0.000 1.090 175 V HN 0.809 nan 8.190 nan 0.000 0.486 176 H N 3.465 122.576 119.070 0.069 0.000 2.472 176 H HA 0.668 5.227 4.556 0.004 0.000 0.335 176 H C 0.199 175.539 175.328 0.021 0.000 1.136 176 H CA -0.044 56.020 56.048 0.028 0.000 1.264 176 H CB 2.059 31.848 29.762 0.046 0.000 1.486 176 H HN 0.666 nan 8.280 nan 0.000 0.517 177 A N 3.381 126.162 122.820 -0.065 0.000 2.327 177 A HA 0.310 4.633 4.320 0.004 0.000 0.255 177 A C 0.418 178.130 177.584 0.213 0.000 1.099 177 A CA -0.125 51.934 52.037 0.037 0.000 0.801 177 A CB -0.119 18.834 19.000 -0.078 0.000 1.062 177 A HN 0.599 nan 8.150 nan 0.000 0.496 178 V N -0.463 119.523 119.914 0.120 0.000 2.999 178 V HA 0.508 4.631 4.120 0.004 0.000 0.307 178 V C 0.509 176.677 176.094 0.123 0.000 1.084 178 V CA 0.278 62.645 62.300 0.112 0.000 1.155 178 V CB 0.148 32.009 31.823 0.063 0.000 0.975 178 V HN 1.269 nan 8.190 nan 0.000 0.490 179 T N 0.439 115.046 114.554 0.089 0.000 2.949 179 T HA 0.746 5.098 4.350 0.004 0.000 0.287 179 T C 0.956 175.683 174.700 0.044 0.000 1.034 179 T CA -0.312 61.831 62.100 0.071 0.000 1.018 179 T CB 1.728 70.609 68.868 0.022 0.000 1.135 179 T HN 1.375 nan 8.240 nan 0.000 0.532 180 A N 0.620 123.463 122.820 0.040 0.000 2.121 180 A HA 0.086 4.408 4.320 0.004 0.000 0.218 180 A C 2.144 179.739 177.584 0.019 0.000 1.154 180 A CA 1.472 53.528 52.037 0.031 0.000 0.679 180 A CB -1.332 17.687 19.000 0.032 0.000 0.795 180 A HN 1.075 nan 8.150 nan 0.000 0.458 181 T N -2.352 112.209 114.554 0.012 0.000 3.169 181 T HA 0.204 4.557 4.350 0.004 0.000 0.250 181 T C 0.641 175.346 174.700 0.009 0.000 1.111 181 T CA -0.125 61.978 62.100 0.004 0.000 1.010 181 T CB -0.131 68.733 68.868 -0.006 0.000 0.984 181 T HN 0.556 nan 8.240 nan 0.000 0.537 182 Q N 0.792 120.601 119.800 0.016 0.000 2.169 182 Q HA 0.497 4.840 4.340 0.004 0.000 0.234 182 Q C -0.479 175.532 176.000 0.019 0.000 0.980 182 Q CA -1.047 54.768 55.803 0.020 0.000 0.941 182 Q CB 0.919 29.672 28.738 0.026 0.000 1.199 182 Q HN 0.085 nan 8.270 nan 0.000 0.496 183 K N 0.990 121.401 120.400 0.018 0.000 2.207 183 K HA 0.194 4.517 4.320 0.004 0.000 0.255 183 K C 0.808 177.417 176.600 0.014 0.000 0.941 183 K CA -0.242 56.053 56.287 0.014 0.000 0.825 183 K CB 1.545 34.050 32.500 0.008 0.000 1.119 183 K HN 0.801 nan 8.250 nan 0.000 0.430 184 T N -2.131 112.431 114.554 0.013 0.000 2.867 184 T HA -0.043 4.310 4.350 0.004 0.000 0.268 184 T C 1.142 175.847 174.700 0.008 0.000 1.057 184 T CA 0.866 62.974 62.100 0.012 0.000 1.136 184 T CB -0.344 68.531 68.868 0.013 0.000 0.874 184 T HN 0.434 nan 8.240 nan 0.000 0.466 185 V N -2.425 117.492 119.914 0.005 0.000 3.114 185 V HA 0.547 4.670 4.120 0.004 0.000 0.308 185 V C -1.590 174.501 176.094 -0.005 0.000 1.168 185 V CA -1.688 60.613 62.300 0.000 0.000 1.015 185 V CB 1.639 33.460 31.823 -0.002 0.000 1.050 185 V HN -0.067 nan 8.190 nan 0.000 0.433 186 D N 2.090 122.485 120.400 -0.009 0.000 2.661 186 D HA 0.449 5.092 4.640 0.004 0.000 0.244 186 D C 0.441 176.725 176.300 -0.027 0.000 1.196 186 D CA 2.040 56.029 54.000 -0.018 0.000 0.881 186 D CB 0.537 41.322 40.800 -0.024 0.000 1.141 186 D HN 1.192 nan 8.370 nan 0.000 0.530 187 G N 1.952 110.734 108.800 -0.030 0.000 2.727 187 G HA2 0.573 4.535 3.960 0.004 0.000 0.289 187 G HA3 0.573 4.535 3.960 0.004 0.000 0.289 187 G C -2.885 171.985 174.900 -0.049 0.000 1.418 187 G CA -1.114 43.964 45.100 -0.036 0.000 0.818 187 G HN 0.193 nan 8.290 nan 0.000 0.486 188 P HA 0.284 nan 4.420 nan 0.000 0.269 188 P C -0.449 176.840 177.300 -0.018 0.000 1.263 188 P CA 0.158 63.226 63.100 -0.054 0.000 0.813 188 P CB 1.346 33.019 31.700 -0.044 0.000 0.868 189 S N 2.390 118.089 115.700 -0.001 0.000 2.128 189 S HA 0.436 4.909 4.470 0.004 0.000 0.157 189 S C 1.414 176.115 174.600 0.168 0.000 1.650 189 S CA -0.075 58.164 58.200 0.065 0.000 1.269 189 S CB -0.333 62.910 63.200 0.071 0.000 1.227 189 S HN 0.381 nan 8.310 nan 0.000 0.405 190 A N 2.783 125.697 122.820 0.156 0.000 1.997 190 A HA -0.188 4.134 4.320 0.004 0.000 0.221 190 A C 1.920 179.690 177.584 0.309 0.000 1.172 190 A CA 1.959 54.173 52.037 0.296 0.000 0.645 190 A CB -0.329 18.776 19.000 0.175 0.000 0.813 190 A HN 0.741 nan 8.150 nan 0.000 0.454 191 K N -0.975 119.526 120.400 0.169 0.000 2.076 191 K HA 0.013 4.336 4.320 0.004 0.000 0.204 191 K C 0.211 176.852 176.600 0.069 0.000 1.051 191 K CA 1.112 57.449 56.287 0.084 0.000 0.949 191 K CB 0.102 32.630 32.500 0.047 0.000 0.726 191 K HN 0.336 nan 8.250 nan 0.000 0.443 192 D N -0.769 119.707 120.400 0.127 0.000 2.375 192 D HA 0.069 4.712 4.640 0.004 0.000 0.259 192 D C -0.162 176.283 176.300 0.243 0.000 1.235 192 D CA -0.652 53.415 54.000 0.111 0.000 0.924 192 D CB 0.167 41.000 40.800 0.054 0.000 1.143 192 D HN -0.023 nan 8.370 nan 0.000 0.529 193 W N 2.709 124.005 121.300 -0.008 0.000 2.321 193 W HA -0.122 4.541 4.660 0.005 0.000 0.306 193 W C 1.980 178.499 176.519 0.000 0.000 1.217 193 W CA 0.781 58.124 57.345 -0.003 0.000 1.257 193 W CB -0.426 29.033 29.460 -0.002 0.000 1.145 193 W HN 0.441 nan 8.180 nan 0.000 0.509 194 R N -0.947 119.695 120.500 0.237 0.000 2.115 194 R HA -0.018 4.325 4.340 0.004 0.000 0.230 194 R C 2.381 178.738 176.300 0.096 0.000 1.111 194 R CA 1.263 57.446 56.100 0.139 0.000 0.976 194 R CB -1.191 29.172 30.300 0.104 0.000 0.870 194 R HN 0.229 nan 8.270 nan 0.000 0.445 195 G N 0.416 109.270 108.800 0.090 0.000 2.559 195 G HA2 -0.152 3.810 3.960 0.004 0.000 0.216 195 G HA3 -0.152 3.810 3.960 0.004 0.000 0.216 195 G C 1.193 176.123 174.900 0.049 0.000 1.126 195 G CA 0.667 45.801 45.100 0.058 0.000 0.778 195 G HN 0.444 nan 8.290 nan 0.000 0.543 196 G N -0.255 108.577 108.800 0.054 0.000 3.088 196 G HA2 0.145 4.108 3.960 0.004 0.000 0.217 196 G HA3 0.145 4.108 3.960 0.004 0.000 0.217 196 G C 0.759 175.667 174.900 0.013 0.000 1.159 196 G CA -0.538 44.577 45.100 0.025 0.000 0.760 196 G HN 0.123 nan 8.290 nan 0.000 0.550 197 R N 0.831 121.346 120.500 0.026 0.000 2.441 197 R HA 0.287 4.629 4.340 0.004 0.000 0.284 197 R C 0.807 177.118 176.300 0.019 0.000 1.070 197 R CA -0.695 55.416 56.100 0.019 0.000 1.047 197 R CB 0.300 30.619 30.300 0.032 0.000 1.016 197 R HN 0.071 nan 8.270 nan 0.000 0.477 198 G N 1.189 109.996 108.800 0.012 0.000 2.113 198 G HA2 0.024 3.987 3.960 0.004 0.000 0.263 198 G HA3 0.024 3.987 3.960 0.004 0.000 0.263 198 G C 1.043 175.955 174.900 0.020 0.000 0.954 198 G CA 0.464 45.571 45.100 0.012 0.000 0.996 198 G HN 0.715 nan 8.290 nan 0.000 0.381 199 A N 3.089 125.922 122.820 0.022 0.000 2.015 199 A HA 0.245 4.568 4.320 0.004 0.000 0.219 199 A C 2.579 180.179 177.584 0.026 0.000 1.163 199 A CA 1.918 53.973 52.037 0.029 0.000 0.646 199 A CB -0.065 18.953 19.000 0.031 0.000 0.806 199 A HN 1.350 nan 8.150 nan 0.000 0.448 200 A N -0.457 122.374 122.820 0.018 0.000 2.208 200 A HA 0.079 4.402 4.320 0.004 0.000 0.209 200 A C 1.715 179.306 177.584 0.011 0.000 1.161 200 A CA 1.034 53.080 52.037 0.014 0.000 0.782 200 A CB -0.258 18.747 19.000 0.010 0.000 0.816 200 A HN 0.736 nan 8.150 nan 0.000 0.477 201 Q N -1.475 118.332 119.800 0.012 0.000 2.140 201 Q HA 0.291 4.633 4.340 0.004 0.000 0.227 201 Q C -0.502 175.505 176.000 0.011 0.000 0.798 201 Q CA -0.406 55.401 55.803 0.008 0.000 0.987 201 Q CB 0.347 29.089 28.738 0.006 0.000 1.161 201 Q HN 0.369 nan 8.270 nan 0.000 0.480 202 N N 1.028 119.740 118.700 0.019 0.000 2.328 202 N HA 0.503 5.245 4.740 0.004 0.000 0.299 202 N C -1.217 174.313 175.510 0.033 0.000 1.179 202 N CA -0.586 52.478 53.050 0.025 0.000 0.793 202 N CB 2.221 40.728 38.487 0.034 0.000 1.366 202 N HN 0.037 nan 8.380 nan 0.000 0.493 203 I N 2.163 122.752 120.570 0.032 0.000 2.328 203 I HA 0.360 4.533 4.170 0.004 0.000 0.287 203 I C -0.238 175.946 176.117 0.112 0.000 1.012 203 I CA -0.378 60.948 61.300 0.044 0.000 1.195 203 I CB 0.748 38.723 38.000 -0.042 0.000 1.350 203 I HN 0.238 nan 8.210 nan 0.000 0.464 204 I N 8.744 129.406 120.570 0.153 0.000 2.330 204 I HA 0.323 4.496 4.170 0.004 0.000 0.289 204 I C -2.365 173.875 176.117 0.205 0.000 1.001 204 I CA -2.045 59.348 61.300 0.156 0.000 1.193 204 I CB 1.411 39.470 38.000 0.098 0.000 1.345 204 I HN 0.200 nan 8.210 nan 0.000 0.461 205 P HA 0.191 nan 4.420 nan 0.000 0.276 205 P C -0.752 176.523 177.300 -0.041 0.000 1.243 205 P CA 0.161 63.290 63.100 0.048 0.000 0.768 205 P CB 0.938 32.678 31.700 0.066 0.000 0.856 206 S N 0.870 116.496 115.700 -0.123 0.000 2.709 206 S HA 0.681 5.153 4.470 0.004 0.000 0.302 206 S C -0.345 174.171 174.600 -0.140 0.000 1.127 206 S CA -0.590 57.550 58.200 -0.100 0.000 0.905 206 S CB 1.351 64.503 63.200 -0.080 0.000 1.151 206 S HN 0.498 nan 8.310 nan 0.000 0.510 207 S N -0.018 115.617 115.700 -0.108 0.000 2.718 207 S HA 0.852 5.324 4.470 0.004 0.000 0.300 207 S C -0.500 174.042 174.600 -0.097 0.000 1.117 207 S CA -0.556 57.581 58.200 -0.105 0.000 1.002 207 S CB 1.639 64.789 63.200 -0.083 0.000 1.092 207 S HN 0.718 nan 8.310 nan 0.000 0.542 208 T N -0.762 113.742 114.554 -0.084 0.000 2.982 208 T HA 0.569 4.922 4.350 0.004 0.000 0.321 208 T C 0.639 175.305 174.700 -0.056 0.000 1.229 208 T CA -0.074 61.984 62.100 -0.070 0.000 1.044 208 T CB 1.011 69.842 68.868 -0.062 0.000 1.184 208 T HN 0.958 nan 8.240 nan 0.000 0.477 209 G N 1.508 110.279 108.800 -0.048 0.000 2.939 209 G HA2 0.380 4.342 3.960 0.004 0.000 0.210 209 G HA3 0.380 4.342 3.960 0.004 0.000 0.210 209 G C 1.639 176.517 174.900 -0.038 0.000 1.160 209 G CA 0.810 45.886 45.100 -0.040 0.000 0.770 209 G HN 1.050 nan 8.290 nan 0.000 0.543 210 A N 1.801 124.598 122.820 -0.039 0.000 1.882 210 A HA -0.083 4.240 4.320 0.004 0.000 0.220 210 A C 2.818 180.377 177.584 -0.042 0.000 1.253 210 A CA 2.972 54.986 52.037 -0.039 0.000 0.664 210 A CB -1.147 17.830 19.000 -0.039 0.000 0.838 210 A HN 0.941 nan 8.150 nan 0.000 0.460 211 A N -0.749 122.046 122.820 -0.042 0.000 1.865 211 A HA -0.229 4.093 4.320 0.004 0.000 0.217 211 A C 2.164 179.724 177.584 -0.041 0.000 1.191 211 A CA 2.421 54.433 52.037 -0.042 0.000 0.623 211 A CB -0.586 18.391 19.000 -0.039 0.000 0.826 211 A HN 0.627 nan 8.150 nan 0.000 0.444 212 K N -0.399 119.978 120.400 -0.038 0.000 2.103 212 K HA -0.121 4.202 4.320 0.004 0.000 0.207 212 K C 2.058 178.636 176.600 -0.037 0.000 1.048 212 K CA 1.327 57.592 56.287 -0.036 0.000 0.930 212 K CB -0.333 32.147 32.500 -0.033 0.000 0.716 212 K HN 0.393 nan 8.250 nan 0.000 0.444 213 A N 0.408 123.206 122.820 -0.036 0.000 1.933 213 A HA -0.091 4.232 4.320 0.004 0.000 0.218 213 A C 2.134 179.692 177.584 -0.042 0.000 1.175 213 A CA 1.440 53.456 52.037 -0.035 0.000 0.628 213 A CB -0.495 18.488 19.000 -0.028 0.000 0.814 213 A HN 0.175 nan 8.150 nan 0.000 0.444 214 V N -0.012 119.876 119.914 -0.044 0.000 2.828 214 V HA -0.180 3.943 4.120 0.004 0.000 0.260 214 V C 2.564 178.625 176.094 -0.056 0.000 1.101 214 V CA 1.662 63.933 62.300 -0.049 0.000 1.123 214 V CB -1.084 30.709 31.823 -0.050 0.000 0.704 214 V HN 0.639 nan 8.190 nan 0.000 0.493 215 G N -0.691 108.077 108.800 -0.054 0.000 2.534 215 G HA2 -0.170 3.792 3.960 0.004 0.000 0.217 215 G HA3 -0.170 3.792 3.960 0.004 0.000 0.217 215 G C 1.643 176.510 174.900 -0.055 0.000 1.128 215 G CA 0.422 45.489 45.100 -0.056 0.000 0.784 215 G HN 0.430 nan 8.290 nan 0.000 0.542 216 K N -0.014 120.352 120.400 -0.057 0.000 2.166 216 K HA 0.094 4.417 4.320 0.004 0.000 0.201 216 K C 2.595 179.143 176.600 -0.087 0.000 1.052 216 K CA 0.910 57.156 56.287 -0.068 0.000 0.969 216 K CB -0.035 32.423 32.500 -0.070 0.000 0.761 216 K HN 0.245 nan 8.250 nan 0.000 0.459 217 V N -1.302 118.562 119.914 -0.083 0.000 2.871 217 V HA 0.191 4.314 4.120 0.004 0.000 0.256 217 V C 0.802 176.863 176.094 -0.056 0.000 1.082 217 V CA 0.866 63.113 62.300 -0.088 0.000 1.105 217 V CB -0.327 31.456 31.823 -0.067 0.000 0.713 217 V HN 0.058 nan 8.190 nan 0.000 0.473 218 I N 0.860 121.399 120.570 -0.052 0.000 2.698 218 I HA 0.329 4.501 4.170 0.004 0.000 0.276 218 I C -1.881 174.204 176.117 -0.053 0.000 1.166 218 I CA -1.736 59.539 61.300 -0.042 0.000 1.101 218 I CB 1.676 39.648 38.000 -0.047 0.000 1.305 218 I HN 0.029 nan 8.210 nan 0.000 0.526 219 P HA -0.248 nan 4.420 nan 0.000 0.219 219 P C 1.105 178.382 177.300 -0.038 0.000 1.158 219 P CA 1.681 64.761 63.100 -0.034 0.000 0.895 219 P CB 0.282 31.971 31.700 -0.019 0.000 0.792 220 E N -0.915 119.268 120.200 -0.028 0.000 2.219 220 E HA -0.148 4.204 4.350 0.004 0.000 0.198 220 E C 1.697 178.227 176.600 -0.117 0.000 0.998 220 E CA 0.895 57.279 56.400 -0.027 0.000 0.818 220 E CB -0.817 28.930 29.700 0.078 0.000 0.741 220 E HN 0.299 nan 8.360 nan 0.000 0.477 221 L N 0.731 121.847 121.223 -0.179 0.000 2.591 221 L HA 0.077 4.419 4.340 0.004 0.000 0.228 221 L C 0.433 177.241 176.870 -0.102 0.000 1.133 221 L CA -0.278 54.446 54.840 -0.193 0.000 0.880 221 L CB -0.241 41.683 42.059 -0.226 0.000 1.033 221 L HN 0.062 nan 8.230 nan 0.000 0.450 222 D N 0.897 121.254 120.400 -0.073 0.000 2.472 222 D HA 0.189 4.832 4.640 0.004 0.000 0.248 222 D C 1.289 177.565 176.300 -0.040 0.000 1.174 222 D CA 1.335 55.304 54.000 -0.050 0.000 0.883 222 D CB 0.507 41.283 40.800 -0.039 0.000 1.149 222 D HN 0.303 nan 8.370 nan 0.000 0.488 223 G N 3.772 112.550 108.800 -0.036 0.000 2.159 223 G HA2 -0.321 3.642 3.960 0.004 0.000 0.256 223 G HA3 -0.321 3.642 3.960 0.004 0.000 0.256 223 G C 0.942 175.828 174.900 -0.023 0.000 0.977 223 G CA 0.481 45.565 45.100 -0.026 0.000 0.652 223 G HN 0.588 nan 8.290 nan 0.000 0.531 224 K N -0.862 119.518 120.400 -0.033 0.000 2.373 224 K HA 0.480 4.803 4.320 0.004 0.000 0.200 224 K C 0.659 177.246 176.600 -0.022 0.000 1.054 224 K CA 0.143 56.415 56.287 -0.025 0.000 1.065 224 K CB 0.682 33.159 32.500 -0.039 0.000 0.886 224 K HN 0.383 nan 8.250 nan 0.000 0.546 225 L N -0.369 120.836 121.223 -0.030 0.000 2.350 225 L HA 0.521 4.864 4.340 0.004 0.000 0.260 225 L C -0.362 176.492 176.870 -0.027 0.000 1.015 225 L CA -0.766 54.058 54.840 -0.027 0.000 0.821 225 L CB 2.404 44.441 42.059 -0.037 0.000 1.370 225 L HN -0.187 nan 8.230 nan 0.000 0.416 226 T N -0.147 114.392 114.554 -0.025 0.000 2.770 226 T HA 0.722 5.074 4.350 0.004 0.000 0.323 226 T C -1.231 173.449 174.700 -0.033 0.000 1.683 226 T CA 0.169 62.251 62.100 -0.030 0.000 1.024 226 T CB 1.864 70.716 68.868 -0.026 0.000 1.557 226 T HN 1.059 nan 8.240 nan 0.000 0.494 227 G N 1.091 109.865 108.800 -0.044 0.000 2.430 227 G HA2 0.609 4.571 3.960 0.004 0.000 0.300 227 G HA3 0.609 4.571 3.960 0.004 0.000 0.300 227 G C -1.585 173.266 174.900 -0.080 0.000 1.330 227 G CA -0.176 44.891 45.100 -0.055 0.000 0.813 227 G HN 1.048 nan 8.290 nan 0.000 0.487 228 M N -1.175 118.357 119.600 -0.113 0.000 2.948 228 M HA 0.975 5.457 4.480 0.004 0.000 0.278 228 M C -0.255 175.922 176.300 -0.204 0.000 1.293 228 M CA -0.894 54.303 55.300 -0.171 0.000 0.777 228 M CB 1.312 33.773 32.600 -0.230 0.000 1.713 228 M HN 1.714 nan 8.290 nan 0.000 0.444 229 A N -0.132 122.525 122.820 -0.271 0.000 2.485 229 A HA 0.949 5.272 4.320 0.004 0.000 0.292 229 A C -1.909 175.444 177.584 -0.385 0.000 1.147 229 A CA -0.557 51.351 52.037 -0.216 0.000 0.750 229 A CB 1.327 20.273 19.000 -0.090 0.000 1.331 229 A HN 0.665 nan 8.150 nan 0.000 0.419 230 F N 0.738 120.709 119.950 0.036 0.000 2.562 230 F HA 0.472 5.001 4.527 0.004 0.000 0.319 230 F C 0.280 176.114 175.800 0.056 0.000 1.154 230 F CA -0.531 57.488 58.000 0.032 0.000 0.931 230 F CB 1.979 40.993 39.000 0.023 0.000 1.198 230 F HN 0.428 nan 8.300 nan 0.000 0.444 231 R N 3.220 123.865 120.500 0.243 0.000 2.221 231 R HA 0.630 4.972 4.340 0.004 0.000 0.327 231 R C -0.702 175.685 176.300 0.146 0.000 1.033 231 R CA -0.472 55.731 56.100 0.171 0.000 0.887 231 R CB 1.490 31.854 30.300 0.107 0.000 1.057 231 R HN 0.505 nan 8.270 nan 0.000 0.455 232 V N 0.410 120.397 119.914 0.122 0.000 2.919 232 V HA 0.551 4.673 4.120 0.004 0.000 0.316 232 V C -2.142 173.987 176.094 0.058 0.000 1.077 232 V CA -2.448 59.897 62.300 0.074 0.000 0.977 232 V CB 2.121 33.977 31.823 0.055 0.000 1.039 232 V HN 0.551 nan 8.190 nan 0.000 0.441 233 P HA 0.125 nan 4.420 nan 0.000 0.237 233 P C 0.087 177.398 177.300 0.018 0.000 1.701 233 P CA 0.440 63.556 63.100 0.027 0.000 0.955 233 P CB -1.016 30.694 31.700 0.017 0.000 1.937 234 T N -2.548 112.019 114.554 0.021 0.000 2.863 234 T HA 0.428 4.780 4.350 0.004 0.000 0.285 234 T C -1.779 172.920 174.700 -0.001 0.000 1.009 234 T CA -2.279 59.824 62.100 0.005 0.000 0.989 234 T CB 2.285 71.157 68.868 0.007 0.000 1.004 234 T HN -0.143 nan 8.240 nan 0.000 0.455 235 P HA 0.025 nan 4.420 nan 0.000 0.219 235 P C 0.122 177.400 177.300 -0.037 0.000 1.150 235 P CA 0.842 63.926 63.100 -0.027 0.000 0.814 235 P CB 0.124 31.795 31.700 -0.049 0.000 0.787 236 N N -2.135 116.532 118.700 -0.055 0.000 2.961 236 N HA 0.348 5.090 4.740 0.004 0.000 0.245 236 N C -1.878 173.588 175.510 -0.073 0.000 1.404 236 N CA -0.451 52.561 53.050 -0.064 0.000 0.880 236 N CB 1.270 39.709 38.487 -0.081 0.000 1.461 236 N HN -0.268 nan 8.380 nan 0.000 0.510 237 V N 0.129 119.979 119.914 -0.107 0.000 3.401 237 V HA -0.109 4.013 4.120 0.004 0.000 0.488 237 V C -0.800 175.163 176.094 -0.219 0.000 0.682 237 V CA 0.430 62.658 62.300 -0.119 0.000 2.033 237 V CB -1.518 30.323 31.823 0.030 0.000 2.477 237 V HN 0.771 nan 8.190 nan 0.000 0.503 238 S N 2.727 118.121 115.700 -0.510 0.000 2.671 238 S HA 0.909 5.381 4.470 0.004 0.000 0.299 238 S C -0.438 173.954 174.600 -0.347 0.000 1.116 238 S CA -0.316 57.549 58.200 -0.557 0.000 0.912 238 S CB 2.568 65.149 63.200 -1.032 0.000 1.130 238 S HN 1.564 nan 8.310 nan 0.000 0.501 239 V N 1.405 121.208 119.914 -0.184 0.000 2.789 239 V HA 0.703 4.826 4.120 0.004 0.000 0.311 239 V C -1.363 174.685 176.094 -0.077 0.000 1.073 239 V CA -0.514 61.618 62.300 -0.281 0.000 0.921 239 V CB 1.915 33.243 31.823 -0.824 0.000 1.009 239 V HN 0.679 nan 8.190 nan 0.000 0.426 240 V N 5.165 125.037 119.914 -0.070 0.000 2.398 240 V HA 0.472 4.595 4.120 0.004 0.000 0.286 240 V C -0.609 175.413 176.094 -0.120 0.000 1.026 240 V CA -0.395 61.886 62.300 -0.032 0.000 0.868 240 V CB 1.737 33.547 31.823 -0.022 0.000 0.982 240 V HN 0.954 nan 8.190 nan 0.000 0.443 241 D N 4.931 125.283 120.400 -0.079 0.000 2.454 241 D HA 0.316 4.959 4.640 0.004 0.000 0.225 241 D C -0.925 175.340 176.300 -0.059 0.000 1.081 241 D CA -0.359 53.588 54.000 -0.088 0.000 0.864 241 D CB 1.404 42.166 40.800 -0.063 0.000 1.040 241 D HN 0.323 nan 8.370 nan 0.000 0.517 242 L N 3.787 124.974 121.223 -0.060 0.000 2.280 242 L HA 0.485 4.827 4.340 0.004 0.000 0.287 242 L C -0.621 176.206 176.870 -0.072 0.000 1.023 242 L CA -0.146 54.667 54.840 -0.046 0.000 0.819 242 L CB 1.535 43.583 42.059 -0.017 0.000 1.212 242 L HN 0.196 nan 8.230 nan 0.000 0.420 243 T N 4.764 119.260 114.554 -0.097 0.000 2.749 243 T HA 0.613 4.966 4.350 0.004 0.000 0.287 243 T C -0.751 173.845 174.700 -0.174 0.000 0.970 243 T CA -0.282 61.701 62.100 -0.196 0.000 0.980 243 T CB 1.313 70.062 68.868 -0.199 0.000 0.924 243 T HN 0.451 nan 8.240 nan 0.000 0.456 244 V N 3.553 123.335 119.914 -0.221 0.000 3.007 244 V HA 0.667 4.790 4.120 0.004 0.000 0.311 244 V C -1.073 174.997 176.094 -0.040 0.000 1.120 244 V CA -1.270 60.981 62.300 -0.083 0.000 0.980 244 V CB 2.378 34.197 31.823 -0.007 0.000 1.033 244 V HN 0.829 nan 8.190 nan 0.000 0.429 245 R N 5.030 125.603 120.500 0.122 0.000 2.265 245 R HA 0.634 4.976 4.340 0.004 0.000 0.328 245 R C -1.218 175.176 176.300 0.156 0.000 0.969 245 R CA -0.530 55.712 56.100 0.236 0.000 0.832 245 R CB 0.894 31.367 30.300 0.289 0.000 1.139 245 R HN 0.746 nan 8.270 nan 0.000 0.457 246 L N 2.980 124.287 121.223 0.141 0.000 2.399 246 L HA 0.373 4.716 4.340 0.004 0.000 0.266 246 L C 1.597 178.545 176.870 0.131 0.000 1.114 246 L CA -0.383 54.541 54.840 0.140 0.000 0.804 246 L CB 1.399 43.526 42.059 0.113 0.000 1.146 246 L HN 0.883 nan 8.230 nan 0.000 0.451 247 G N 1.206 110.090 108.800 0.140 0.000 2.453 247 G HA2 -0.000 3.962 3.960 0.004 0.000 0.215 247 G HA3 -0.000 3.962 3.960 0.004 0.000 0.215 247 G C 0.578 175.538 174.900 0.100 0.000 1.147 247 G CA 0.067 45.232 45.100 0.109 0.000 0.802 247 G HN 0.497 nan 8.290 nan 0.000 0.535 248 K N 1.079 121.560 120.400 0.134 0.000 2.123 248 K HA 0.394 4.717 4.320 0.004 0.000 0.259 248 K C -0.621 176.043 176.600 0.106 0.000 0.960 248 K CA -0.388 55.976 56.287 0.129 0.000 0.872 248 K CB 2.077 34.685 32.500 0.181 0.000 1.079 248 K HN 0.148 nan 8.250 nan 0.000 0.440 249 E N 1.165 121.409 120.200 0.073 0.000 2.366 249 E HA 0.217 4.570 4.350 0.004 0.000 0.266 249 E C -0.331 176.280 176.600 0.017 0.000 1.051 249 E CA -0.394 56.028 56.400 0.037 0.000 0.884 249 E CB 0.684 30.405 29.700 0.036 0.000 1.006 249 E HN 0.670 nan 8.360 nan 0.000 0.417 250 C N -0.209 119.059 119.300 -0.052 0.000 3.292 250 C HA 0.608 5.071 4.460 0.004 0.000 0.338 250 C C -0.313 174.621 174.990 -0.094 0.000 1.323 250 C CA -1.097 57.857 59.018 -0.107 0.000 1.232 250 C CB 0.690 28.204 27.740 -0.377 0.000 1.517 250 C HN 0.775 nan 8.230 nan 0.000 0.470 251 S N -0.107 115.556 115.700 -0.061 0.000 2.651 251 S HA 0.519 4.992 4.470 0.004 0.000 0.291 251 S C 0.251 174.852 174.600 0.002 0.000 1.141 251 S CA -0.313 57.890 58.200 0.005 0.000 1.027 251 S CB 0.865 64.088 63.200 0.037 0.000 1.043 251 S HN 1.303 nan 8.310 nan 0.000 0.530 252 Y N 1.195 121.476 120.300 -0.032 0.000 2.333 252 Y HA -0.138 4.415 4.550 0.004 0.000 0.290 252 Y C 1.723 177.651 175.900 0.047 0.000 1.144 252 Y CA 1.955 60.055 58.100 0.000 0.000 1.228 252 Y CB -0.431 38.047 38.460 0.031 0.000 0.985 252 Y HN 0.764 nan 8.280 nan 0.000 0.542 253 D N -0.136 120.288 120.400 0.040 0.000 2.117 253 D HA -0.185 4.458 4.640 0.004 0.000 0.197 253 D C 1.512 177.791 176.300 -0.035 0.000 0.987 253 D CA 1.547 55.553 54.000 0.009 0.000 0.829 253 D CB -0.189 40.648 40.800 0.061 0.000 0.961 253 D HN 0.451 nan 8.370 nan 0.000 0.460 254 D N 0.757 121.144 120.400 -0.021 0.000 2.182 254 D HA -0.112 4.531 4.640 0.004 0.000 0.201 254 D C 2.281 178.634 176.300 0.088 0.000 0.986 254 D CA 0.453 54.484 54.000 0.051 0.000 0.847 254 D CB -0.137 40.712 40.800 0.082 0.000 0.942 254 D HN 0.341 nan 8.370 nan 0.000 0.467 255 I N 0.665 121.165 120.570 -0.116 0.000 2.233 255 I HA -0.212 3.960 4.170 0.004 0.000 0.243 255 I C 2.272 178.265 176.117 -0.207 0.000 1.093 255 I CA 0.911 62.133 61.300 -0.131 0.000 1.380 255 I CB -0.105 37.710 38.000 -0.309 0.000 1.067 255 I HN -0.105 nan 8.210 nan 0.000 0.413 256 K N 1.169 121.424 120.400 -0.242 0.000 2.032 256 K HA -0.186 4.137 4.320 0.004 0.000 0.209 256 K C 2.268 178.821 176.600 -0.078 0.000 1.048 256 K CA 1.697 57.969 56.287 -0.026 0.000 0.927 256 K CB -0.359 32.213 32.500 0.120 0.000 0.712 256 K HN 0.315 nan 8.250 nan 0.000 0.441 257 A N 1.565 124.336 122.820 -0.081 0.000 1.865 257 A HA -0.184 4.139 4.320 0.004 0.000 0.217 257 A C 2.428 179.925 177.584 -0.144 0.000 1.191 257 A CA 2.075 54.046 52.037 -0.110 0.000 0.623 257 A CB -1.025 17.948 19.000 -0.045 0.000 0.826 257 A HN 0.350 nan 8.150 nan 0.000 0.444 258 A N -0.946 121.821 122.820 -0.087 0.000 1.917 258 A HA -0.205 4.118 4.320 0.004 0.000 0.219 258 A C 2.232 179.711 177.584 -0.175 0.000 1.182 258 A CA 2.252 54.224 52.037 -0.108 0.000 0.633 258 A CB -0.525 18.451 19.000 -0.039 0.000 0.819 258 A HN 0.467 nan 8.150 nan 0.000 0.448 259 M N -0.796 118.653 119.600 -0.253 0.000 2.099 259 M HA -0.105 4.378 4.480 0.004 0.000 0.262 259 M C 2.168 178.322 176.300 -0.243 0.000 1.067 259 M CA 2.034 57.157 55.300 -0.296 0.000 1.124 259 M CB -1.160 31.053 32.600 -0.646 0.000 1.353 259 M HN 0.551 nan 8.290 nan 0.000 0.410 260 K N -0.237 119.868 120.400 -0.493 0.000 2.063 260 K HA -0.142 4.180 4.320 0.004 0.000 0.208 260 K C 1.901 178.306 176.600 -0.324 0.000 1.048 260 K CA 1.932 57.782 56.287 -0.727 0.000 0.928 260 K CB -0.002 31.907 32.500 -0.984 0.000 0.713 260 K HN 0.239 nan 8.250 nan 0.000 0.442 261 T N 0.593 115.004 114.554 -0.239 0.000 2.652 261 T HA -0.163 4.190 4.350 0.004 0.000 0.267 261 T C 1.844 176.476 174.700 -0.112 0.000 1.039 261 T CA 1.477 63.487 62.100 -0.149 0.000 1.153 261 T CB -0.403 68.389 68.868 -0.126 0.000 0.863 261 T HN 0.436 nan 8.240 nan 0.000 0.428 262 A N 1.892 124.646 122.820 -0.111 0.000 1.908 262 A HA -0.140 4.182 4.320 0.004 0.000 0.218 262 A C 2.578 180.135 177.584 -0.045 0.000 1.181 262 A CA 2.369 54.361 52.037 -0.075 0.000 0.627 262 A CB -1.006 17.949 19.000 -0.076 0.000 0.818 262 A HN 0.629 nan 8.150 nan 0.000 0.445 263 S N 0.670 116.346 115.700 -0.040 0.000 2.419 263 S HA -0.186 4.286 4.470 0.004 0.000 0.233 263 S C 1.475 176.078 174.600 0.006 0.000 1.016 263 S CA 1.378 59.586 58.200 0.013 0.000 0.974 263 S CB -0.458 62.787 63.200 0.076 0.000 0.786 263 S HN 0.833 nan 8.310 nan 0.000 0.492 264 E N 0.372 120.555 120.200 -0.028 0.000 2.498 264 E HA 0.384 4.737 4.350 0.004 0.000 0.203 264 E C 1.178 177.765 176.600 -0.021 0.000 1.013 264 E CA 0.205 56.593 56.400 -0.019 0.000 0.927 264 E CB 0.206 29.887 29.700 -0.033 0.000 1.012 264 E HN 0.520 nan 8.360 nan 0.000 0.482 265 G N 1.965 110.748 108.800 -0.028 0.000 3.069 265 G HA2 0.190 4.153 3.960 0.004 0.000 0.205 265 G HA3 0.190 4.153 3.960 0.004 0.000 0.205 265 G C -1.402 173.486 174.900 -0.021 0.000 1.771 265 G CA -0.280 44.804 45.100 -0.027 0.000 0.739 265 G HN -0.034 nan 8.290 nan 0.000 0.784 266 P HA -0.023 nan 4.420 nan 0.000 0.214 266 P C 1.492 178.782 177.300 -0.017 0.000 1.163 266 P CA 1.069 64.156 63.100 -0.022 0.000 0.889 266 P CB 0.023 31.706 31.700 -0.029 0.000 0.790 267 L N -1.297 119.917 121.223 -0.015 0.000 2.629 267 L HA 0.132 4.474 4.340 0.004 0.000 0.230 267 L C 1.166 178.042 176.870 0.009 0.000 1.151 267 L CA -0.359 54.479 54.840 -0.004 0.000 0.924 267 L CB -0.745 41.313 42.059 -0.001 0.000 1.137 267 L HN 0.073 nan 8.230 nan 0.000 0.457 268 Q N 0.821 120.625 119.800 0.007 0.000 2.286 268 Q HA 0.152 4.495 4.340 0.004 0.000 0.290 268 Q C 1.243 177.256 176.000 0.023 0.000 1.049 268 Q CA 1.196 57.010 55.803 0.019 0.000 0.923 268 Q CB 0.508 29.253 28.738 0.012 0.000 1.183 268 Q HN 0.395 nan 8.270 nan 0.000 0.383 269 G N 2.034 110.858 108.800 0.039 0.000 2.268 269 G HA2 -0.276 3.687 3.960 0.004 0.000 0.240 269 G HA3 -0.276 3.687 3.960 0.004 0.000 0.240 269 G C 0.439 175.364 174.900 0.042 0.000 1.010 269 G CA 0.262 45.386 45.100 0.039 0.000 0.618 269 G HN 0.556 nan 8.290 nan 0.000 0.516 270 V N 0.069 120.005 119.914 0.037 0.000 2.599 270 V HA 0.506 4.629 4.120 0.004 0.000 0.237 270 V C 1.014 177.142 176.094 0.057 0.000 1.081 270 V CA 1.386 63.708 62.300 0.036 0.000 1.107 270 V CB 0.255 32.087 31.823 0.015 0.000 0.808 270 V HN 0.455 nan 8.190 nan 0.000 0.486 271 L N 1.216 122.474 121.223 0.059 0.000 2.282 271 L HA 0.787 5.130 4.340 0.004 0.000 0.288 271 L C 0.173 177.116 176.870 0.120 0.000 1.033 271 L CA 0.158 55.048 54.840 0.084 0.000 0.807 271 L CB 0.702 42.800 42.059 0.064 0.000 1.209 271 L HN 0.153 nan 8.230 nan 0.000 0.423 272 G N 3.303 112.200 108.800 0.161 0.000 2.491 272 G HA2 0.464 4.427 3.960 0.004 0.000 0.327 272 G HA3 0.464 4.427 3.960 0.004 0.000 0.327 272 G C -2.087 172.998 174.900 0.309 0.000 1.189 272 G CA -0.373 44.852 45.100 0.209 0.000 0.956 272 G HN 0.638 nan 8.290 nan 0.000 0.491 273 Y N -0.461 119.949 120.300 0.182 0.000 2.470 273 Y HA 0.637 5.190 4.550 0.005 0.000 0.341 273 Y C -0.420 175.618 175.900 0.230 0.000 1.021 273 Y CA -0.677 57.563 58.100 0.234 0.000 1.025 273 Y CB 2.555 41.110 38.460 0.158 0.000 1.266 273 Y HN 0.779 nan 8.280 nan 0.000 0.448 274 T N 3.910 118.324 114.554 -0.233 0.000 2.894 274 T HA 0.397 4.749 4.350 0.004 0.000 0.309 274 T C -0.775 173.788 174.700 -0.229 0.000 1.208 274 T CA -0.446 61.606 62.100 -0.079 0.000 1.016 274 T CB 1.619 70.552 68.868 0.109 0.000 1.192 274 T HN 0.848 nan 8.240 nan 0.000 0.491 275 E N 1.367 121.543 120.200 -0.040 0.000 2.758 275 E HA 0.194 4.547 4.350 0.004 0.000 0.215 275 E C -0.885 175.734 176.600 0.031 0.000 0.985 275 E CA -0.387 56.015 56.400 0.003 0.000 1.102 275 E CB 0.631 30.390 29.700 0.098 0.000 1.042 275 E HN 0.514 nan 8.360 nan 0.000 0.480 276 D N 0.928 121.341 120.400 0.022 0.000 2.340 276 D HA 0.089 4.732 4.640 0.004 0.000 0.251 276 D C -0.074 176.228 176.300 0.002 0.000 1.080 276 D CA -0.170 53.834 54.000 0.006 0.000 0.971 276 D CB 0.805 41.593 40.800 -0.019 0.000 1.137 276 D HN -0.084 nan 8.370 nan 0.000 0.475 277 D N 1.179 121.570 120.400 -0.014 0.000 2.688 277 D HA 0.076 4.719 4.640 0.004 0.000 0.228 277 D C 0.262 176.530 176.300 -0.053 0.000 1.116 277 D CA -0.039 53.955 54.000 -0.011 0.000 1.023 277 D CB 0.087 40.879 40.800 -0.013 0.000 1.100 277 D HN 0.108 nan 8.370 nan 0.000 0.487 278 V N -0.832 119.042 119.914 -0.067 0.000 3.003 278 V HA 0.540 4.663 4.120 0.004 0.000 0.305 278 V C 0.597 176.542 176.094 -0.248 0.000 1.078 278 V CA -0.640 61.529 62.300 -0.218 0.000 1.083 278 V CB 1.397 33.042 31.823 -0.297 0.000 1.039 278 V HN 0.124 nan 8.190 nan 0.000 0.481 279 V N -0.678 118.980 119.914 -0.426 0.000 3.160 279 V HA 0.630 4.753 4.120 0.004 0.000 0.310 279 V C 1.288 177.016 176.094 -0.609 0.000 1.181 279 V CA 0.191 62.255 62.300 -0.395 0.000 1.047 279 V CB 0.797 32.511 31.823 -0.182 0.000 1.068 279 V HN 1.065 nan 8.190 nan 0.000 0.441 280 S N 0.093 115.549 115.700 -0.406 0.000 2.407 280 S HA -0.281 4.192 4.470 0.004 0.000 0.244 280 S C 1.657 176.153 174.600 -0.172 0.000 1.077 280 S CA 2.943 61.029 58.200 -0.190 0.000 1.159 280 S CB -0.714 62.512 63.200 0.043 0.000 1.045 280 S HN 0.962 nan 8.310 nan 0.000 0.438 281 C N 1.584 120.770 119.300 -0.190 0.000 2.432 281 C HA -0.002 4.460 4.460 0.004 0.000 0.280 281 C C 1.985 176.808 174.990 -0.278 0.000 1.353 281 C CA 0.470 59.377 59.018 -0.186 0.000 1.766 281 C CB -1.367 26.278 27.740 -0.160 0.000 1.924 281 C HN 0.606 nan 8.230 nan 0.000 0.509 282 D N 0.184 120.303 120.400 -0.468 0.000 2.403 282 D HA -0.047 4.595 4.640 0.004 0.000 0.227 282 D C 0.797 176.570 176.300 -0.878 0.000 0.995 282 D CA 0.972 54.568 54.000 -0.674 0.000 0.928 282 D CB -0.177 40.108 40.800 -0.859 0.000 0.887 282 D HN 0.484 nan 8.370 nan 0.000 0.529 283 F N -0.178 119.648 119.950 -0.206 0.000 2.724 283 F HA 0.137 4.666 4.527 0.004 0.000 0.310 283 F C 0.788 176.551 175.800 -0.061 0.000 1.107 283 F CA -0.382 57.547 58.000 -0.119 0.000 1.218 283 F CB 0.130 39.065 39.000 -0.109 0.000 1.042 283 F HN -0.376 nan 8.300 nan 0.000 0.540 284 T N 0.467 115.024 114.554 0.004 0.000 2.799 284 T HA 0.401 4.753 4.350 0.004 0.000 0.296 284 T C 1.198 175.861 174.700 -0.063 0.000 0.947 284 T CA 0.999 63.089 62.100 -0.016 0.000 1.141 284 T CB 0.582 69.385 68.868 -0.109 0.000 0.891 284 T HN 0.606 nan 8.240 nan 0.000 0.533 285 G N 3.332 112.065 108.800 -0.112 0.000 2.175 285 G HA2 -0.217 3.746 3.960 0.004 0.000 0.244 285 G HA3 -0.217 3.746 3.960 0.004 0.000 0.244 285 G C 0.036 174.950 174.900 0.023 0.000 0.982 285 G CA -0.086 44.741 45.100 -0.454 0.000 0.641 285 G HN 0.756 nan 8.290 nan 0.000 0.527 286 D N 1.323 121.828 120.400 0.174 0.000 2.417 286 D HA 0.155 4.797 4.640 0.004 0.000 0.250 286 D C 1.212 177.717 176.300 0.342 0.000 1.166 286 D CA 0.345 54.503 54.000 0.264 0.000 0.881 286 D CB 0.335 41.347 40.800 0.352 0.000 1.164 286 D HN 0.408 nan 8.370 nan 0.000 0.467 287 N N 3.040 121.914 118.700 0.290 0.000 2.276 287 N HA 0.015 4.758 4.740 0.004 0.000 0.212 287 N C -0.123 175.473 175.510 0.144 0.000 1.127 287 N CA -0.316 52.869 53.050 0.225 0.000 0.834 287 N CB 0.288 38.869 38.487 0.156 0.000 1.014 287 N HN 0.167 nan 8.380 nan 0.000 0.491 288 R N -0.312 120.285 120.500 0.162 0.000 2.500 288 R HA 0.379 4.722 4.340 0.004 0.000 0.277 288 R C 1.101 177.480 176.300 0.132 0.000 1.026 288 R CA -0.444 55.732 56.100 0.126 0.000 1.058 288 R CB 0.863 31.242 30.300 0.131 0.000 1.078 288 R HN -0.054 nan 8.270 nan 0.000 0.509 289 S N -0.014 115.745 115.700 0.097 0.000 2.368 289 S HA -0.081 4.392 4.470 0.004 0.000 0.224 289 S C 0.449 175.102 174.600 0.088 0.000 1.029 289 S CA 1.346 59.601 58.200 0.091 0.000 0.988 289 S CB 0.006 63.236 63.200 0.049 0.000 0.838 289 S HN 0.739 nan 8.310 nan 0.000 0.462 290 S N -0.032 115.716 115.700 0.081 0.000 2.562 290 S HA 0.606 5.079 4.470 0.004 0.000 0.274 290 S C -1.464 173.194 174.600 0.097 0.000 1.160 290 S CA -0.985 57.262 58.200 0.079 0.000 0.933 290 S CB 0.777 63.990 63.200 0.021 0.000 1.100 290 S HN 0.022 nan 8.310 nan 0.000 0.468 291 I N 3.720 124.329 120.570 0.065 0.000 2.330 291 I HA 0.419 4.592 4.170 0.004 0.000 0.289 291 I C -0.314 175.904 176.117 0.168 0.000 1.001 291 I CA -0.459 60.894 61.300 0.087 0.000 1.193 291 I CB 0.871 38.803 38.000 -0.114 0.000 1.345 291 I HN 0.738 nan 8.210 nan 0.000 0.461 292 F N 6.042 126.031 119.950 0.065 0.000 2.506 292 F HA 0.165 4.694 4.527 0.004 0.000 0.371 292 F C 0.670 176.473 175.800 0.005 0.000 1.078 292 F CA -0.030 57.993 58.000 0.038 0.000 1.195 292 F CB 0.341 39.388 39.000 0.078 0.000 1.099 292 F HN 0.467 nan 8.300 nan 0.000 0.548 293 D N 5.962 126.115 120.400 -0.412 0.000 2.456 293 D HA 0.263 4.905 4.640 0.004 0.000 0.219 293 D C 0.814 176.778 176.300 -0.560 0.000 1.126 293 D CA 0.230 54.095 54.000 -0.225 0.000 0.890 293 D CB 1.330 42.189 40.800 0.099 0.000 1.025 293 D HN 0.729 nan 8.370 nan 0.000 0.511 294 A N 5.323 127.896 122.820 -0.411 0.000 1.865 294 A HA -0.207 4.116 4.320 0.004 0.000 0.217 294 A C 1.967 179.582 177.584 0.052 0.000 1.191 294 A CA 1.205 53.164 52.037 -0.131 0.000 0.623 294 A CB -0.197 18.810 19.000 0.011 0.000 0.826 294 A HN 0.552 nan 8.150 nan 0.000 0.444 295 K N -0.235 120.176 120.400 0.019 0.000 2.283 295 K HA 0.008 4.331 4.320 0.004 0.000 0.202 295 K C 2.134 178.716 176.600 -0.030 0.000 1.048 295 K CA 1.000 57.304 56.287 0.029 0.000 0.948 295 K CB -0.353 32.165 32.500 0.031 0.000 0.742 295 K HN 0.472 nan 8.250 nan 0.000 0.458 296 A N 1.913 124.700 122.820 -0.056 0.000 1.929 296 A HA 0.035 4.357 4.320 0.004 0.000 0.216 296 A C 1.494 178.995 177.584 -0.138 0.000 1.176 296 A CA 1.093 53.083 52.037 -0.078 0.000 0.628 296 A CB -0.691 18.266 19.000 -0.071 0.000 0.816 296 A HN 0.315 nan 8.150 nan 0.000 0.444 297 G N -0.231 108.473 108.800 -0.160 0.000 2.636 297 G HA2 0.457 4.420 3.960 0.004 0.000 0.246 297 G HA3 0.457 4.420 3.960 0.004 0.000 0.246 297 G C -0.029 174.653 174.900 -0.364 0.000 1.216 297 G CA 0.454 45.453 45.100 -0.168 0.000 0.854 297 G HN 0.797 nan 8.290 nan 0.000 0.572 298 I N -1.968 118.407 120.570 -0.326 0.000 2.894 298 I HA 0.599 4.771 4.170 0.004 0.000 0.302 298 I C -1.320 174.641 176.117 -0.261 0.000 1.188 298 I CA -1.260 59.820 61.300 -0.367 0.000 1.014 298 I CB 1.771 39.648 38.000 -0.205 0.000 1.242 298 I HN 0.581 nan 8.210 nan 0.000 0.430 299 Q N 2.783 122.447 119.800 -0.226 0.000 2.333 299 Q HA 0.443 4.785 4.340 0.004 0.000 0.267 299 Q C -0.730 175.262 176.000 -0.013 0.000 1.012 299 Q CA -0.673 55.087 55.803 -0.071 0.000 0.824 299 Q CB 2.704 31.446 28.738 0.006 0.000 1.290 299 Q HN 0.787 nan 8.270 nan 0.000 0.449 300 L N 3.136 124.393 121.223 0.057 0.000 2.200 300 L HA 0.259 4.602 4.340 0.004 0.000 0.200 300 L C 0.204 177.136 176.870 0.104 0.000 1.072 300 L CA 1.386 56.292 54.840 0.110 0.000 0.787 300 L CB 0.347 42.555 42.059 0.249 0.000 0.957 300 L HN 0.729 nan 8.230 nan 0.000 0.459 301 S N -2.722 113.062 115.700 0.141 0.000 2.697 301 S HA 0.365 4.837 4.470 0.004 0.000 0.289 301 S C 0.482 175.134 174.600 0.087 0.000 1.149 301 S CA -0.825 57.435 58.200 0.100 0.000 0.850 301 S CB 1.122 64.380 63.200 0.097 0.000 1.151 301 S HN 0.026 nan 8.310 nan 0.000 0.491 302 K N 0.855 121.289 120.400 0.057 0.000 2.360 302 K HA -0.042 4.281 4.320 0.004 0.000 0.201 302 K C 1.335 177.956 176.600 0.034 0.000 1.046 302 K CA 1.803 58.111 56.287 0.035 0.000 0.940 302 K CB -0.824 31.693 32.500 0.028 0.000 0.748 302 K HN 0.906 nan 8.250 nan 0.000 0.465 303 T N -3.715 110.889 114.554 0.082 0.000 3.058 303 T HA 0.204 4.557 4.350 0.004 0.000 0.278 303 T C -0.171 174.656 174.700 0.211 0.000 0.974 303 T CA -0.563 61.601 62.100 0.106 0.000 0.893 303 T CB -0.098 68.830 68.868 0.101 0.000 1.138 303 T HN -0.055 nan 8.240 nan 0.000 0.529 304 F N 2.182 122.134 119.950 0.004 0.000 2.434 304 F HA 0.753 5.282 4.527 0.005 0.000 0.355 304 F C -0.898 174.911 175.800 0.015 0.000 1.115 304 F CA -1.698 56.309 58.000 0.011 0.000 1.010 304 F CB 1.590 40.595 39.000 0.008 0.000 1.234 304 F HN 0.017 nan 8.300 nan 0.000 0.439 305 V N 5.957 125.736 119.914 -0.224 0.000 3.078 305 V HA 0.593 4.715 4.120 0.004 0.000 0.311 305 V C -1.615 174.340 176.094 -0.232 0.000 1.138 305 V CA -0.786 61.421 62.300 -0.154 0.000 1.007 305 V CB 2.383 34.215 31.823 0.015 0.000 1.045 305 V HN 0.681 nan 8.190 nan 0.000 0.432 306 K N 3.863 124.179 120.400 -0.139 0.000 2.502 306 K HA 0.703 5.026 4.320 0.004 0.000 0.254 306 K C -1.241 175.345 176.600 -0.023 0.000 0.947 306 K CA -0.523 55.689 56.287 -0.124 0.000 0.834 306 K CB 1.812 34.218 32.500 -0.157 0.000 1.112 306 K HN 0.767 nan 8.250 nan 0.000 0.427 307 V N 0.813 120.737 119.914 0.017 0.000 2.732 307 V HA 0.700 4.823 4.120 0.004 0.000 0.310 307 V C -0.689 175.358 176.094 -0.079 0.000 1.053 307 V CA -0.747 61.588 62.300 0.058 0.000 0.957 307 V CB 1.756 33.738 31.823 0.266 0.000 1.018 307 V HN 0.398 nan 8.190 nan 0.000 0.452 308 V N 2.861 122.639 119.914 -0.227 0.000 2.487 308 V HA 0.691 4.814 4.120 0.004 0.000 0.298 308 V C -0.056 175.812 176.094 -0.377 0.000 1.028 308 V CA -0.044 62.063 62.300 -0.322 0.000 0.860 308 V CB 1.568 33.167 31.823 -0.373 0.000 0.991 308 V HN 1.117 nan 8.190 nan 0.000 0.427 309 S N 4.104 119.615 115.700 -0.314 0.000 2.594 309 S HA 0.677 5.150 4.470 0.004 0.000 0.296 309 S C -1.223 173.233 174.600 -0.239 0.000 1.124 309 S CA -0.557 57.527 58.200 -0.193 0.000 1.011 309 S CB 0.769 63.971 63.200 0.004 0.000 1.016 309 S HN 0.532 nan 8.310 nan 0.000 0.485 310 W N 3.597 124.808 121.300 -0.149 0.000 2.213 310 W HA 0.647 5.310 4.660 0.004 0.000 0.356 310 W C -0.353 176.140 176.519 -0.042 0.000 1.273 310 W CA -0.331 56.883 57.345 -0.218 0.000 1.391 310 W CB 0.519 29.521 29.460 -0.764 0.000 1.187 310 W HN 0.692 nan 8.180 nan 0.000 0.649 311 Y N -1.128 119.199 120.300 0.046 0.000 2.393 311 Y HA 0.167 4.719 4.550 0.004 0.000 0.320 311 Y C -1.113 174.845 175.900 0.097 0.000 1.241 311 Y CA -1.481 56.642 58.100 0.039 0.000 1.122 311 Y CB 0.570 39.051 38.460 0.037 0.000 1.322 311 Y HN 0.344 nan 8.280 nan 0.000 0.441 312 D N 4.963 125.476 120.400 0.189 0.000 2.470 312 D HA -0.004 4.639 4.640 0.004 0.000 0.226 312 D C 0.820 177.234 176.300 0.190 0.000 1.196 312 D CA 0.326 54.420 54.000 0.157 0.000 0.979 312 D CB 0.339 41.303 40.800 0.273 0.000 1.059 312 D HN 0.835 nan 8.370 nan 0.000 0.515 313 N N 2.997 121.695 118.700 -0.002 0.000 2.242 313 N HA -0.260 4.483 4.740 0.004 0.000 0.191 313 N C 0.788 176.429 175.510 0.218 0.000 1.005 313 N CA 1.317 54.446 53.050 0.131 0.000 0.877 313 N CB 0.027 38.446 38.487 -0.114 0.000 0.983 313 N HN 0.572 nan 8.380 nan 0.000 0.439 314 E N -0.316 120.026 120.200 0.237 0.000 2.065 314 E HA 0.080 4.433 4.350 0.004 0.000 0.191 314 E C 1.654 178.428 176.600 0.291 0.000 0.960 314 E CA 0.162 56.727 56.400 0.275 0.000 0.824 314 E CB -0.275 29.625 29.700 0.333 0.000 0.793 314 E HN 0.185 nan 8.360 nan 0.000 0.459 315 F N 1.515 121.516 119.950 0.084 0.000 2.102 315 F HA -0.125 4.404 4.527 0.004 0.000 0.298 315 F C 2.329 178.169 175.800 0.065 0.000 1.105 315 F CA 1.512 59.503 58.000 -0.015 0.000 1.239 315 F CB -0.233 38.723 39.000 -0.073 0.000 0.991 315 F HN 0.077 nan 8.300 nan 0.000 0.474 316 G N -1.523 107.441 108.800 0.273 0.000 2.418 316 G HA2 -0.353 3.609 3.960 0.004 0.000 0.217 316 G HA3 -0.353 3.609 3.960 0.004 0.000 0.217 316 G C 1.431 176.414 174.900 0.137 0.000 1.158 316 G CA 0.917 46.129 45.100 0.188 0.000 0.771 316 G HN 0.453 nan 8.290 nan 0.000 0.545 317 Y N 2.800 123.145 120.300 0.074 0.000 2.181 317 Y HA -0.201 4.352 4.550 0.004 0.000 0.288 317 Y C 3.143 179.032 175.900 -0.018 0.000 1.146 317 Y CA 1.815 59.942 58.100 0.044 0.000 1.164 317 Y CB -0.308 38.203 38.460 0.085 0.000 0.982 317 Y HN 0.312 nan 8.280 nan 0.000 0.515 318 S N -0.696 114.982 115.700 -0.037 0.000 2.399 318 S HA -0.250 4.223 4.470 0.004 0.000 0.231 318 S C 1.895 176.338 174.600 -0.261 0.000 1.022 318 S CA 1.330 59.420 58.200 -0.183 0.000 0.983 318 S CB -0.547 62.560 63.200 -0.156 0.000 0.803 318 S HN 0.547 nan 8.310 nan 0.000 0.480 319 Q N 0.879 120.522 119.800 -0.262 0.000 2.119 319 Q HA 0.113 4.456 4.340 0.004 0.000 0.201 319 Q C 2.325 178.215 176.000 -0.182 0.000 0.972 319 Q CA 1.023 56.688 55.803 -0.230 0.000 0.847 319 Q CB -0.034 28.587 28.738 -0.196 0.000 0.903 319 Q HN 0.318 nan 8.270 nan 0.000 0.433 320 R N -0.601 119.786 120.500 -0.189 0.000 2.148 320 R HA -0.033 4.310 4.340 0.004 0.000 0.227 320 R C 2.111 178.267 176.300 -0.240 0.000 1.103 320 R CA 0.710 56.700 56.100 -0.184 0.000 0.983 320 R CB -0.790 29.414 30.300 -0.160 0.000 0.874 320 R HN 0.205 nan 8.270 nan 0.000 0.451 321 V N 1.565 121.278 119.914 -0.335 0.000 2.343 321 V HA -0.231 3.892 4.120 0.004 0.000 0.247 321 V C 2.369 178.347 176.094 -0.193 0.000 1.051 321 V CA 1.412 63.535 62.300 -0.294 0.000 1.036 321 V CB -0.374 31.265 31.823 -0.307 0.000 0.654 321 V HN 0.114 nan 8.190 nan 0.000 0.451 322 I N 0.102 120.567 120.570 -0.175 0.000 2.202 322 I HA -0.168 4.004 4.170 0.004 0.000 0.242 322 I C 2.329 178.364 176.117 -0.136 0.000 1.091 322 I CA 1.540 62.755 61.300 -0.141 0.000 1.368 322 I CB -1.427 36.498 38.000 -0.125 0.000 1.058 322 I HN 0.320 nan 8.210 nan 0.000 0.410 323 D N 0.898 121.220 120.400 -0.129 0.000 2.133 323 D HA -0.212 4.430 4.640 0.004 0.000 0.195 323 D C 2.158 178.390 176.300 -0.114 0.000 0.997 323 D CA 1.081 55.016 54.000 -0.108 0.000 0.840 323 D CB -0.385 40.356 40.800 -0.099 0.000 0.947 323 D HN 0.196 nan 8.370 nan 0.000 0.452 324 L N 0.669 121.807 121.223 -0.142 0.000 2.017 324 L HA -0.098 4.244 4.340 0.004 0.000 0.208 324 L C 2.137 178.893 176.870 -0.191 0.000 1.073 324 L CA 1.393 56.133 54.840 -0.167 0.000 0.745 324 L CB -0.497 41.461 42.059 -0.168 0.000 0.894 324 L HN 0.024 nan 8.230 nan 0.000 0.432 325 I N -0.711 119.751 120.570 -0.181 0.000 2.286 325 I HA -0.316 3.857 4.170 0.004 0.000 0.248 325 I C 2.499 178.457 176.117 -0.265 0.000 1.115 325 I CA 1.295 62.464 61.300 -0.219 0.000 1.392 325 I CB -0.386 37.498 38.000 -0.195 0.000 1.065 325 I HN 0.294 nan 8.210 nan 0.000 0.418 326 K N -0.172 120.114 120.400 -0.190 0.000 2.026 326 K HA -0.271 4.051 4.320 0.004 0.000 0.208 326 K C 2.220 178.730 176.600 -0.150 0.000 1.048 326 K CA 1.853 58.041 56.287 -0.165 0.000 0.929 326 K CB -0.324 32.113 32.500 -0.105 0.000 0.713 326 K HN 0.317 nan 8.250 nan 0.000 0.439 327 H N 0.628 119.573 119.070 -0.209 0.000 2.353 327 H HA -0.041 4.517 4.556 0.004 0.000 0.300 327 H C 1.976 177.158 175.328 -0.244 0.000 1.090 327 H CA 1.968 57.896 56.048 -0.200 0.000 1.327 327 H CB 0.009 29.639 29.762 -0.220 0.000 1.383 327 H HN 0.076 nan 8.280 nan 0.000 0.508 328 M N -0.047 119.308 119.600 -0.409 0.000 2.080 328 M HA -0.220 4.263 4.480 0.004 0.000 0.260 328 M C 2.335 178.510 176.300 -0.209 0.000 1.068 328 M CA 1.974 56.985 55.300 -0.481 0.000 1.109 328 M CB -0.182 32.164 32.600 -0.423 0.000 1.342 328 M HN 0.455 nan 8.290 nan 0.000 0.405 329 Q N -0.157 119.470 119.800 -0.289 0.000 2.167 329 Q HA -0.180 4.162 4.340 0.004 0.000 0.202 329 Q C 1.992 177.899 176.000 -0.156 0.000 0.970 329 Q CA 1.099 56.748 55.803 -0.257 0.000 0.855 329 Q CB -0.265 28.223 28.738 -0.418 0.000 0.911 329 Q HN 0.477 nan 8.270 nan 0.000 0.438 330 K N 0.660 120.947 120.400 -0.187 0.000 2.211 330 K HA -0.105 4.217 4.320 0.004 0.000 0.203 330 K C 1.738 178.261 176.600 -0.129 0.000 1.050 330 K CA 0.851 57.051 56.287 -0.146 0.000 0.945 330 K CB 0.261 32.671 32.500 -0.150 0.000 0.732 330 K HN 0.016 nan 8.250 nan 0.000 0.451 331 V N 1.051 120.871 119.914 -0.157 0.000 2.725 331 V HA -0.112 4.011 4.120 0.004 0.000 0.247 331 V C 1.370 177.471 176.094 0.012 0.000 1.058 331 V CA 1.362 63.621 62.300 -0.069 0.000 1.080 331 V CB -0.050 31.761 31.823 -0.021 0.000 0.713 331 V HN 0.287 nan 8.190 nan 0.000 0.465 332 D N 0.433 120.865 120.400 0.053 0.000 2.113 332 D HA -0.069 4.574 4.640 0.004 0.000 0.206 332 D C 2.169 178.497 176.300 0.047 0.000 0.979 332 D CA 1.536 55.589 54.000 0.089 0.000 0.862 332 D CB -0.391 40.527 40.800 0.198 0.000 1.013 332 D HN 0.249 nan 8.370 nan 0.000 0.455 333 S N 0.544 116.264 115.700 0.033 0.000 2.641 333 S HA 0.128 4.601 4.470 0.004 0.000 0.239 333 S C 0.760 175.358 174.600 -0.002 0.000 0.972 333 S CA 0.093 58.302 58.200 0.016 0.000 0.954 333 S CB -0.396 62.802 63.200 -0.005 0.000 0.767 333 S HN 0.329 nan 8.310 nan 0.000 0.539 334 A N 0.000 122.816 122.820 -0.006 0.000 2.254 334 A HA 0.000 4.323 4.320 0.004 0.000 0.244 334 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 334 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 334 A HN 0.000 nan 8.150 nan 0.000 0.486