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 2a89_1_B DATA FIRST_RESID 1 DATA SEQUENCE STHFDVIVVG AGSMGMAAGY QLAKQGVKTL LVDAFDPPHT NGSHHGDTRI DATA SEQUENCE IRHAYGEGRE YVPLALRSQE LWYELEKETH HKIFTKTGVL VFGPKGESAF DATA SEQUENCE VAETMEAAKE HSLTVDLLEG DEINKRWPGI TVPENYNAIF EPNSGVLFSE DATA SEQUENCE NCIRAYRELA EARGAKVLTH TRVEDFDISP DSVKIETANG SYTADKLIVS DATA SEQUENCE MGAWNSKLLS KLNLDIPLQP YRQVVGFFES DESKYSNDID FPGFMVEVPN DATA SEQUENCE GIYYGFPSFG GCGLKLGYHT FGQKIDPDTI NREFGVYPED ESNLRAFLEE DATA SEQUENCE YMPGANGELK RGAVCMYTKT LDEHFIIDLH PEHSNVVIAA GFSGHGFKFS DATA SEQUENCE SGVGEVLSQL ALTGKTEHDI SIFSINRPAL KESLQ 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 0.000 174.604 174.600 0.007 0.000 1.055 1 S CA 0.000 58.176 58.200 -0.040 0.000 1.107 1 S CB 0.000 63.165 63.200 -0.059 0.000 0.593 2 T N 2.424 117.005 114.554 0.045 0.000 2.767 2 T HA 0.512 4.862 4.350 0.001 0.000 0.284 2 T C -0.754 174.026 174.700 0.133 0.000 0.973 2 T CA -0.157 61.996 62.100 0.088 0.000 0.996 2 T CB 1.077 70.084 68.868 0.231 0.000 0.927 2 T HN 0.304 nan 8.240 nan 0.000 0.456 3 H N 1.786 120.787 119.070 -0.114 0.000 2.472 3 H HA 0.652 5.208 4.556 0.001 0.000 0.335 3 H C -1.205 173.950 175.328 -0.288 0.000 1.136 3 H CA -0.508 55.500 56.048 -0.067 0.000 1.264 3 H CB 0.489 30.220 29.762 -0.051 0.000 1.486 3 H HN 0.480 nan 8.280 nan 0.000 0.517 4 F N 1.186 120.855 119.950 -0.468 0.000 2.629 4 F HA 0.168 4.696 4.527 0.001 0.000 0.316 4 F C 0.893 176.483 175.800 -0.350 0.000 1.081 4 F CA -0.751 57.094 58.000 -0.259 0.000 0.954 4 F CB 1.890 40.793 39.000 -0.162 0.000 1.337 4 F HN 0.554 nan 8.300 nan 0.000 0.474 5 D N 0.242 120.689 120.400 0.077 0.000 2.103 5 D HA 0.051 4.692 4.640 0.001 0.000 0.199 5 D C -0.052 176.258 176.300 0.017 0.000 0.978 5 D CA 1.608 55.635 54.000 0.045 0.000 0.829 5 D CB 0.326 41.162 40.800 0.061 0.000 0.981 5 D HN 0.022 nan 8.370 nan 0.000 0.464 6 V N 0.835 120.765 119.914 0.026 0.000 2.888 6 V HA 0.379 4.499 4.120 0.001 0.000 0.309 6 V C -0.428 175.622 176.094 -0.073 0.000 1.114 6 V CA -0.755 61.533 62.300 -0.020 0.000 0.940 6 V CB 2.958 34.764 31.823 -0.028 0.000 1.021 6 V HN -0.110 nan 8.190 nan 0.000 0.426 7 I N 3.514 124.033 120.570 -0.085 0.000 2.406 7 I HA 0.527 4.697 4.170 0.001 0.000 0.290 7 I C -0.826 175.229 176.117 -0.102 0.000 0.999 7 I CA -0.884 60.328 61.300 -0.147 0.000 1.124 7 I CB 2.175 40.114 38.000 -0.102 0.000 1.289 7 I HN 0.285 nan 8.210 nan 0.000 0.441 8 V N 7.286 127.120 119.914 -0.133 0.000 2.357 8 V HA 0.296 4.416 4.120 0.001 0.000 0.284 8 V C -0.046 176.007 176.094 -0.068 0.000 1.018 8 V CA -0.673 61.576 62.300 -0.084 0.000 0.841 8 V CB 1.769 33.536 31.823 -0.093 0.000 0.991 8 V HN 0.369 nan 8.190 nan 0.000 0.437 9 V N 4.298 124.210 119.914 -0.003 0.000 2.333 9 V HA 0.787 4.908 4.120 0.001 0.000 0.274 9 V C 0.702 176.818 176.094 0.036 0.000 1.028 9 V CA 0.373 62.692 62.300 0.032 0.000 0.851 9 V CB 0.765 32.692 31.823 0.173 0.000 1.000 9 V HN 1.232 nan 8.190 nan 0.000 0.456 10 G N 4.456 113.255 108.800 -0.001 0.000 2.721 10 G HA2 0.163 4.123 3.960 0.001 0.000 0.462 10 G HA3 0.163 4.123 3.960 0.001 0.000 0.462 10 G C -0.076 174.841 174.900 0.028 0.000 1.062 10 G CA -0.313 44.806 45.100 0.032 0.000 1.233 10 G HN 1.402 nan 8.290 nan 0.000 0.545 11 A N 1.293 124.122 122.820 0.015 0.000 3.202 11 A HA 0.765 5.085 4.320 0.001 0.000 0.258 11 A C 1.379 178.981 177.584 0.030 0.000 1.572 11 A CA 1.143 53.181 52.037 0.001 0.000 1.241 11 A CB -0.219 18.763 19.000 -0.029 0.000 1.127 11 A HN 1.856 nan 8.150 nan 0.000 0.648 12 G N -0.378 108.459 108.800 0.061 0.000 2.945 12 G HA2 0.356 4.316 3.960 0.001 0.000 0.156 12 G HA3 0.356 4.316 3.960 0.001 0.000 0.156 12 G C 1.212 176.106 174.900 -0.010 0.000 1.375 12 G CA 0.610 45.742 45.100 0.055 0.000 1.039 12 G HN 0.325 nan 8.290 nan 0.000 0.586 13 S N 0.100 115.834 115.700 0.057 0.000 2.368 13 S HA -0.184 4.286 4.470 0.001 0.000 0.226 13 S C 2.456 176.979 174.600 -0.128 0.000 1.044 13 S CA 1.924 60.145 58.200 0.035 0.000 1.062 13 S CB -0.294 62.959 63.200 0.089 0.000 0.931 13 S HN 0.338 nan 8.310 nan 0.000 0.440 14 M N 0.850 120.340 119.600 -0.183 0.000 2.216 14 M HA 0.137 4.617 4.480 0.001 0.000 0.264 14 M C 2.618 178.832 176.300 -0.143 0.000 1.080 14 M CA 1.445 56.606 55.300 -0.232 0.000 1.153 14 M CB -2.228 30.213 32.600 -0.264 0.000 1.356 14 M HN 0.426 nan 8.290 nan 0.000 0.432 15 G N 0.131 108.885 108.800 -0.077 0.000 2.418 15 G HA2 -0.239 3.721 3.960 0.001 0.000 0.217 15 G HA3 -0.239 3.721 3.960 0.001 0.000 0.217 15 G C 1.595 176.445 174.900 -0.084 0.000 1.158 15 G CA 1.002 46.064 45.100 -0.064 0.000 0.771 15 G HN 0.320 nan 8.290 nan 0.000 0.545 16 M N 1.300 120.860 119.600 -0.067 0.000 2.229 16 M HA 0.265 4.746 4.480 0.001 0.000 0.264 16 M C 2.653 178.858 176.300 -0.159 0.000 1.063 16 M CA 1.257 56.525 55.300 -0.053 0.000 1.114 16 M CB -0.369 32.240 32.600 0.014 0.000 1.387 16 M HN 0.237 nan 8.290 nan 0.000 0.420 17 A N -0.463 122.198 122.820 -0.265 0.000 1.902 17 A HA 0.029 4.349 4.320 0.001 0.000 0.217 17 A C 2.337 179.673 177.584 -0.414 0.000 1.181 17 A CA 1.920 53.568 52.037 -0.649 0.000 0.623 17 A CB -1.327 17.393 19.000 -0.466 0.000 0.818 17 A HN 0.567 nan 8.150 nan 0.000 0.443 18 A N -0.450 122.224 122.820 -0.244 0.000 1.902 18 A HA 0.129 4.449 4.320 0.001 0.000 0.217 18 A C 2.426 179.926 177.584 -0.140 0.000 1.181 18 A CA 1.906 53.840 52.037 -0.171 0.000 0.623 18 A CB -1.420 17.504 19.000 -0.127 0.000 0.818 18 A HN 0.745 nan 8.150 nan 0.000 0.443 19 G N -1.521 107.207 108.800 -0.119 0.000 2.442 19 G HA2 -0.294 3.667 3.960 0.001 0.000 0.219 19 G HA3 -0.294 3.667 3.960 0.001 0.000 0.219 19 G C 1.550 176.409 174.900 -0.068 0.000 1.141 19 G CA 1.329 46.377 45.100 -0.087 0.000 0.763 19 G HN 0.678 nan 8.290 nan 0.000 0.554 20 Y N 0.888 121.057 120.300 -0.217 0.000 2.200 20 Y HA -0.118 4.432 4.550 0.001 0.000 0.290 20 Y C 2.954 178.757 175.900 -0.160 0.000 1.137 20 Y CA 2.084 60.073 58.100 -0.184 0.000 1.163 20 Y CB -0.080 38.188 38.460 -0.322 0.000 0.988 20 Y HN 0.135 nan 8.280 nan 0.000 0.518 21 Q N 0.558 120.199 119.800 -0.265 0.000 2.084 21 Q HA -0.160 4.181 4.340 0.001 0.000 0.202 21 Q C 2.430 178.284 176.000 -0.243 0.000 0.978 21 Q CA 1.875 57.502 55.803 -0.293 0.000 0.844 21 Q CB -0.485 28.163 28.738 -0.151 0.000 0.898 21 Q HN 0.583 nan 8.270 nan 0.000 0.426 22 L N -0.019 121.101 121.223 -0.172 0.000 2.027 22 L HA -0.144 4.196 4.340 0.001 0.000 0.206 22 L C 2.524 179.320 176.870 -0.124 0.000 1.074 22 L CA 1.118 55.886 54.840 -0.121 0.000 0.745 22 L CB -0.719 41.288 42.059 -0.087 0.000 0.898 22 L HN 0.114 nan 8.230 nan 0.000 0.433 23 A N 0.061 122.799 122.820 -0.136 0.000 1.940 23 A HA -0.274 4.046 4.320 0.001 0.000 0.219 23 A C 2.347 179.843 177.584 -0.145 0.000 1.176 23 A CA 2.015 53.987 52.037 -0.108 0.000 0.631 23 A CB -0.500 18.454 19.000 -0.078 0.000 0.814 23 A HN 0.330 nan 8.150 nan 0.000 0.446 24 K N -0.529 119.711 120.400 -0.266 0.000 2.360 24 K HA -0.104 4.217 4.320 0.001 0.000 0.201 24 K C 1.562 178.070 176.600 -0.154 0.000 1.046 24 K CA 1.269 57.399 56.287 -0.262 0.000 0.945 24 K CB -0.096 32.125 32.500 -0.466 0.000 0.750 24 K HN 0.634 nan 8.250 nan 0.000 0.464 25 Q N -1.093 118.629 119.800 -0.130 0.000 2.280 25 Q HA 0.125 4.465 4.340 0.001 0.000 0.201 25 Q C 0.422 176.391 176.000 -0.052 0.000 0.890 25 Q CA 0.359 56.114 55.803 -0.080 0.000 0.947 25 Q CB 1.091 29.785 28.738 -0.074 0.000 1.081 25 Q HN 0.514 nan 8.270 nan 0.000 0.502 26 G N 0.737 109.507 108.800 -0.049 0.000 2.143 26 G HA2 -0.249 3.712 3.960 0.001 0.000 0.248 26 G HA3 -0.249 3.712 3.960 0.001 0.000 0.248 26 G C 0.135 175.028 174.900 -0.011 0.000 0.991 26 G CA 0.042 45.127 45.100 -0.024 0.000 0.689 26 G HN 0.236 nan 8.290 nan 0.000 0.522 27 V N 1.098 121.001 119.914 -0.018 0.000 2.455 27 V HA 0.261 4.381 4.120 0.001 0.000 0.273 27 V C 1.147 177.257 176.094 0.027 0.000 1.045 27 V CA -0.211 62.089 62.300 0.000 0.000 0.976 27 V CB 1.516 33.330 31.823 -0.015 0.000 0.993 27 V HN 0.393 nan 8.190 nan 0.000 0.475 28 K N 3.909 124.346 120.400 0.060 0.000 2.351 28 K HA 0.162 4.482 4.320 0.001 0.000 0.287 28 K C -0.187 176.536 176.600 0.205 0.000 1.068 28 K CA 0.178 56.544 56.287 0.131 0.000 0.998 28 K CB 0.046 32.610 32.500 0.106 0.000 0.968 28 K HN 0.826 nan 8.250 nan 0.000 0.464 29 T N 4.564 119.210 114.554 0.154 0.000 2.863 29 T HA 0.381 4.731 4.350 0.001 0.000 0.285 29 T C -1.224 173.332 174.700 -0.240 0.000 1.009 29 T CA -0.773 61.326 62.100 -0.002 0.000 0.989 29 T CB 1.303 70.137 68.868 -0.056 0.000 1.004 29 T HN 0.448 nan 8.240 nan 0.000 0.455 30 L N 3.461 124.331 121.223 -0.588 0.000 2.356 30 L HA 0.690 5.031 4.340 0.001 0.000 0.277 30 L C -1.737 174.838 176.870 -0.492 0.000 0.996 30 L CA -0.629 53.666 54.840 -0.909 0.000 0.822 30 L CB 0.936 41.971 42.059 -1.708 0.000 1.256 30 L HN 0.571 nan 8.230 nan 0.000 0.413 31 L N 6.072 127.076 121.223 -0.365 0.000 2.298 31 L HA 0.656 4.996 4.340 0.001 0.000 0.284 31 L C -0.784 175.943 176.870 -0.238 0.000 1.013 31 L CA -0.554 54.144 54.840 -0.237 0.000 0.824 31 L CB 1.870 43.838 42.059 -0.152 0.000 1.221 31 L HN 0.343 nan 8.230 nan 0.000 0.418 32 V N 1.771 121.559 119.914 -0.209 0.000 2.459 32 V HA 0.521 4.642 4.120 0.001 0.000 0.295 32 V C -0.823 175.181 176.094 -0.150 0.000 1.029 32 V CA -0.522 61.659 62.300 -0.198 0.000 0.874 32 V CB 1.942 33.644 31.823 -0.201 0.000 0.985 32 V HN 0.690 nan 8.190 nan 0.000 0.438 33 D N 2.120 122.417 120.400 -0.171 0.000 2.819 33 D HA 0.671 5.312 4.640 0.001 0.000 0.232 33 D C 0.688 176.798 176.300 -0.317 0.000 1.160 33 D CA -0.079 53.811 54.000 -0.183 0.000 0.858 33 D CB 2.341 43.084 40.800 -0.095 0.000 1.610 33 D HN 0.568 nan 8.370 nan 0.000 0.481 34 A N 2.189 124.719 122.820 -0.483 0.000 2.070 34 A HA 0.077 4.397 4.320 0.001 0.000 0.220 34 A C 0.218 177.131 177.584 -1.118 0.000 1.159 34 A CA 1.209 52.740 52.037 -0.843 0.000 0.656 34 A CB -0.344 17.932 19.000 -1.206 0.000 0.800 34 A HN 0.456 nan 8.150 nan 0.000 0.453 35 F N -2.184 117.528 119.950 -0.396 0.000 3.145 35 F HA 0.519 5.047 4.527 0.001 0.000 0.324 35 F C -0.333 175.099 175.800 -0.614 0.000 1.467 35 F CA -1.127 56.578 58.000 -0.491 0.000 1.048 35 F CB 0.362 38.922 39.000 -0.733 0.000 1.698 35 F HN -0.117 nan 8.300 nan 0.000 0.427 36 D N 0.753 121.050 120.400 -0.171 0.000 2.375 36 D HA 0.379 5.020 4.640 0.001 0.000 0.259 36 D C -2.884 173.514 176.300 0.164 0.000 1.235 36 D CA -2.279 51.644 54.000 -0.128 0.000 0.924 36 D CB 0.878 41.584 40.800 -0.157 0.000 1.143 36 D HN -0.098 nan 8.370 nan 0.000 0.529 37 P HA 0.196 nan 4.420 nan 0.000 0.268 37 P C -2.466 174.859 177.300 0.043 0.000 1.204 37 P CA -0.934 62.274 63.100 0.180 0.000 0.768 37 P CB 0.224 31.974 31.700 0.084 0.000 0.842 38 P HA 0.193 nan 4.420 nan 0.000 0.279 38 P C -0.926 176.478 177.300 0.173 0.000 1.239 38 P CA 0.036 63.146 63.100 0.016 0.000 0.789 38 P CB 0.769 32.432 31.700 -0.063 0.000 0.933 39 H N -1.692 117.585 119.070 0.346 0.000 2.960 39 H HA 0.614 5.171 4.556 0.001 0.000 0.303 39 H C 0.312 175.518 175.328 -0.204 0.000 1.412 39 H CA -0.652 55.414 56.048 0.029 0.000 1.227 39 H CB 0.174 29.920 29.762 -0.026 0.000 1.912 39 H HN 0.275 nan 8.280 nan 0.000 0.583 40 T N -2.928 111.503 114.554 -0.206 0.000 3.215 40 T HA 0.258 4.609 4.350 0.001 0.000 0.271 40 T C -0.130 174.166 174.700 -0.673 0.000 1.012 40 T CA -0.194 61.414 62.100 -0.819 0.000 0.899 40 T CB -1.045 67.460 68.868 -0.605 0.000 1.089 40 T HN 0.634 nan 8.240 nan 0.000 0.552 41 N N 0.252 118.872 118.700 -0.133 0.000 2.254 41 N HA 0.333 5.074 4.740 0.001 0.000 0.190 41 N C 1.274 176.974 175.510 0.316 0.000 1.107 41 N CA -0.047 52.960 53.050 -0.071 0.000 0.869 41 N CB 0.588 38.677 38.487 -0.663 0.000 0.983 41 N HN 0.504 nan 8.380 nan 0.000 0.487 42 G N -0.459 108.509 108.800 0.280 0.000 3.134 42 G HA2 0.213 4.174 3.960 0.001 0.000 0.158 42 G HA3 0.213 4.174 3.960 0.001 0.000 0.158 42 G C 0.173 175.184 174.900 0.186 0.000 1.334 42 G CA -0.315 44.989 45.100 0.341 0.000 1.001 42 G HN 0.079 nan 8.290 nan 0.000 0.600 43 S N -0.098 115.664 115.700 0.103 0.000 2.650 43 S HA 0.162 4.633 4.470 0.001 0.000 0.240 43 S C 0.891 175.524 174.600 0.055 0.000 1.007 43 S CA -0.239 58.027 58.200 0.111 0.000 0.984 43 S CB -0.125 63.196 63.200 0.201 0.000 0.910 43 S HN 0.732 nan 8.310 nan 0.000 0.509 44 H N 0.344 119.467 119.070 0.089 0.000 2.755 44 H HA 0.256 4.813 4.556 0.001 0.000 0.273 44 H C 0.541 175.794 175.328 -0.124 0.000 1.055 44 H CA -0.376 55.634 56.048 -0.063 0.000 1.191 44 H CB -0.081 29.670 29.762 -0.019 0.000 1.536 44 H HN 0.482 nan 8.280 nan 0.000 0.529 45 H N 0.202 119.156 119.070 -0.193 0.000 2.417 45 H HA 0.406 4.962 4.556 0.001 0.000 0.325 45 H C 1.068 176.342 175.328 -0.091 0.000 1.549 45 H CA 0.066 56.047 56.048 -0.112 0.000 1.476 45 H CB 0.321 30.015 29.762 -0.113 0.000 1.732 45 H HN 0.229 nan 8.280 nan 0.000 0.695 46 G N -0.095 108.684 108.800 -0.034 0.000 2.159 46 G HA2 -0.353 3.608 3.960 0.001 0.000 0.227 46 G HA3 -0.353 3.608 3.960 0.001 0.000 0.227 46 G C 0.395 175.278 174.900 -0.029 0.000 0.986 46 G CA 0.943 46.016 45.100 -0.045 0.000 0.651 46 G HN 1.191 nan 8.290 nan 0.000 0.523 47 D N -2.375 117.989 120.400 -0.060 0.000 3.624 47 D HA -0.271 4.369 4.640 0.001 0.000 0.198 47 D C 0.803 176.963 176.300 -0.234 0.000 1.553 47 D CA 3.417 57.370 54.000 -0.078 0.000 2.254 47 D CB -1.984 38.830 40.800 0.023 0.000 1.308 47 D HN 1.831 nan 8.370 nan 0.000 0.404 48 T N -3.025 111.277 114.554 -0.420 0.000 2.912 48 T HA 0.812 5.162 4.350 0.001 0.000 0.288 48 T C -0.370 173.944 174.700 -0.644 0.000 1.030 48 T CA -1.132 60.545 62.100 -0.704 0.000 1.020 48 T CB 2.475 70.747 68.868 -0.992 0.000 1.056 48 T HN 0.429 nan 8.240 nan 0.000 0.480 49 R N 1.352 121.619 120.500 -0.388 0.000 2.651 49 R HA 0.472 4.812 4.340 0.001 0.000 0.278 49 R C -0.883 175.495 176.300 0.129 0.000 1.010 49 R CA -0.880 55.175 56.100 -0.075 0.000 0.896 49 R CB 1.908 32.042 30.300 -0.277 0.000 1.211 49 R HN 0.623 nan 8.270 nan 0.000 0.456 50 I N 3.312 123.957 120.570 0.125 0.000 2.472 50 I HA 0.384 4.554 4.170 0.001 0.000 0.290 50 I C 0.619 176.718 176.117 -0.029 0.000 1.016 50 I CA -0.532 60.746 61.300 -0.037 0.000 1.348 50 I CB 1.084 38.934 38.000 -0.251 0.000 1.417 50 I HN 0.541 nan 8.210 nan 0.000 0.521 51 I N 6.596 127.150 120.570 -0.027 0.000 2.478 51 I HA 0.401 4.572 4.170 0.001 0.000 0.287 51 I C -0.638 175.418 176.117 -0.101 0.000 1.042 51 I CA -0.499 60.781 61.300 -0.032 0.000 1.067 51 I CB 0.939 38.947 38.000 0.014 0.000 1.233 51 I HN 0.598 nan 8.210 nan 0.000 0.431 52 R N 5.007 125.465 120.500 -0.071 0.000 2.873 52 R HA 0.529 4.869 4.340 0.001 0.000 0.264 52 R C -0.394 175.917 176.300 0.018 0.000 1.026 52 R CA -0.680 55.343 56.100 -0.129 0.000 1.002 52 R CB 1.628 31.928 30.300 -0.001 0.000 1.174 52 R HN 0.721 nan 8.270 nan 0.000 0.488 53 H N -0.556 118.569 119.070 0.091 0.000 2.800 53 H HA 0.226 4.783 4.556 0.001 0.000 0.257 53 H C 0.314 175.717 175.328 0.125 0.000 0.967 53 H CA 0.057 56.164 56.048 0.099 0.000 1.192 53 H CB 0.843 30.636 29.762 0.052 0.000 1.441 53 H HN 0.585 nan 8.280 nan 0.000 0.461 54 A N 1.393 124.317 122.820 0.174 0.000 3.048 54 A HA 0.031 4.351 4.320 0.001 0.000 0.264 54 A C -0.976 176.656 177.584 0.080 0.000 1.796 54 A CA 0.108 52.204 52.037 0.097 0.000 1.445 54 A CB -1.622 17.387 19.000 0.016 0.000 1.074 54 A HN 0.402 nan 8.150 nan 0.000 0.621 55 Y N 0.769 121.092 120.300 0.039 0.000 2.585 55 Y HA 0.321 4.871 4.550 0.001 0.000 0.354 55 Y C 1.535 177.462 175.900 0.045 0.000 1.024 55 Y CA 0.402 58.536 58.100 0.056 0.000 1.321 55 Y CB 0.862 39.441 38.460 0.198 0.000 1.151 55 Y HN 0.512 nan 8.280 nan 0.000 0.525 56 G N 2.572 111.336 108.800 -0.059 0.000 2.920 56 G HA2 -0.100 3.860 3.960 0.001 0.000 0.208 56 G HA3 -0.100 3.860 3.960 0.001 0.000 0.208 56 G C 1.055 175.990 174.900 0.059 0.000 1.159 56 G CA 0.035 45.134 45.100 -0.001 0.000 0.784 56 G HN 0.563 nan 8.290 nan 0.000 0.535 57 E N -0.023 120.215 120.200 0.063 0.000 2.418 57 E HA 0.309 4.660 4.350 0.001 0.000 0.197 57 E C 1.123 177.988 176.600 0.442 0.000 1.026 57 E CA 0.803 57.300 56.400 0.162 0.000 0.862 57 E CB 0.271 29.934 29.700 -0.062 0.000 0.799 57 E HN 0.366 nan 8.360 nan 0.000 0.518 58 G N -0.040 109.038 108.800 0.462 0.000 2.270 58 G HA2 0.098 4.059 3.960 0.001 0.000 0.295 58 G HA3 0.098 4.059 3.960 0.001 0.000 0.295 58 G C 0.022 175.092 174.900 0.284 0.000 1.732 58 G CA -0.426 44.867 45.100 0.323 0.000 0.909 58 G HN 0.095 nan 8.290 nan 0.000 0.730 59 R N 1.098 121.691 120.500 0.155 0.000 2.117 59 R HA -0.126 4.215 4.340 0.001 0.000 0.243 59 R C 1.562 177.917 176.300 0.091 0.000 1.143 59 R CA 2.346 58.556 56.100 0.183 0.000 0.968 59 R CB -0.301 30.110 30.300 0.185 0.000 0.863 59 R HN 0.464 nan 8.270 nan 0.000 0.444 60 E N 0.114 120.277 120.200 -0.062 0.000 2.209 60 E HA -0.168 4.182 4.350 0.001 0.000 0.196 60 E C 1.478 178.014 176.600 -0.108 0.000 0.993 60 E CA 1.247 57.548 56.400 -0.165 0.000 0.819 60 E CB -0.324 29.117 29.700 -0.431 0.000 0.745 60 E HN 0.492 nan 8.360 nan 0.000 0.477 61 Y N -0.353 119.938 120.300 -0.014 0.000 2.242 61 Y HA -0.184 4.366 4.550 0.001 0.000 0.291 61 Y C 2.208 178.176 175.900 0.114 0.000 1.137 61 Y CA 0.754 58.857 58.100 0.006 0.000 1.181 61 Y CB -0.557 37.942 38.460 0.066 0.000 0.989 61 Y HN -0.088 nan 8.280 nan 0.000 0.527 62 V N 0.788 120.820 119.914 0.196 0.000 2.231 62 V HA -0.279 3.841 4.120 0.001 0.000 0.248 62 V C -0.314 175.818 176.094 0.064 0.000 1.054 62 V CA 2.362 64.680 62.300 0.031 0.000 1.015 62 V CB -1.899 29.634 31.823 -0.482 0.000 0.638 62 V HN 0.276 nan 8.190 nan 0.000 0.444 63 P HA -0.153 nan 4.420 nan 0.000 0.216 63 P C 1.893 179.283 177.300 0.151 0.000 1.150 63 P CA 1.210 64.362 63.100 0.087 0.000 0.837 63 P CB -0.075 31.675 31.700 0.083 0.000 0.786 64 L N -0.607 120.745 121.223 0.215 0.000 2.093 64 L HA -0.035 4.306 4.340 0.001 0.000 0.208 64 L C 2.211 179.291 176.870 0.351 0.000 1.085 64 L CA 1.784 56.792 54.840 0.280 0.000 0.755 64 L CB -1.472 40.725 42.059 0.229 0.000 0.904 64 L HN -0.130 nan 8.230 nan 0.000 0.435 65 A N -0.711 122.356 122.820 0.412 0.000 1.898 65 A HA -0.135 4.186 4.320 0.001 0.000 0.216 65 A C 2.228 179.825 177.584 0.022 0.000 1.181 65 A CA 1.795 53.946 52.037 0.189 0.000 0.620 65 A CB -0.773 18.336 19.000 0.182 0.000 0.819 65 A HN 0.462 nan 8.150 nan 0.000 0.442 66 L N -1.177 120.033 121.223 -0.021 0.000 2.093 66 L HA -0.132 4.208 4.340 0.001 0.000 0.208 66 L C 2.732 179.564 176.870 -0.064 0.000 1.085 66 L CA 1.484 56.240 54.840 -0.139 0.000 0.755 66 L CB -0.397 41.599 42.059 -0.105 0.000 0.904 66 L HN 0.361 nan 8.230 nan 0.000 0.435 67 R N 0.295 120.803 120.500 0.013 0.000 2.075 67 R HA -0.077 4.263 4.340 0.001 0.000 0.232 67 R C 2.285 178.546 176.300 -0.065 0.000 1.126 67 R CA 1.814 57.930 56.100 0.026 0.000 0.963 67 R CB -0.660 29.736 30.300 0.159 0.000 0.858 67 R HN 0.129 nan 8.270 nan 0.000 0.435 68 S N 0.493 116.137 115.700 -0.094 0.000 2.368 68 S HA -0.177 4.293 4.470 0.001 0.000 0.225 68 S C 1.709 176.096 174.600 -0.355 0.000 1.030 68 S CA 1.377 59.397 58.200 -0.301 0.000 0.999 68 S CB -0.348 62.742 63.200 -0.183 0.000 0.844 68 S HN 0.384 nan 8.310 nan 0.000 0.459 69 Q N 1.544 121.276 119.800 -0.114 0.000 2.084 69 Q HA -0.134 4.206 4.340 0.001 0.000 0.202 69 Q C 1.810 177.744 176.000 -0.110 0.000 0.978 69 Q CA 1.711 57.462 55.803 -0.086 0.000 0.844 69 Q CB -0.310 28.360 28.738 -0.113 0.000 0.898 69 Q HN 0.622 nan 8.270 nan 0.000 0.426 70 E N -0.226 119.956 120.200 -0.031 0.000 2.058 70 E HA -0.188 4.162 4.350 0.001 0.000 0.194 70 E C 2.051 178.669 176.600 0.031 0.000 0.997 70 E CA 1.362 57.805 56.400 0.072 0.000 0.801 70 E CB -0.238 29.483 29.700 0.034 0.000 0.746 70 E HN 0.378 nan 8.360 nan 0.000 0.450 71 L N -0.571 120.582 121.223 -0.117 0.000 2.131 71 L HA -0.147 4.193 4.340 0.001 0.000 0.210 71 L C 2.247 179.028 176.870 -0.148 0.000 1.092 71 L CA 1.116 55.855 54.840 -0.169 0.000 0.759 71 L CB -0.394 41.461 42.059 -0.339 0.000 0.903 71 L HN 0.275 nan 8.230 nan 0.000 0.435 72 W N -1.397 119.822 121.300 -0.135 0.000 2.388 72 W HA -0.203 4.457 4.660 0.001 0.000 0.294 72 W C 2.436 178.854 176.519 -0.168 0.000 1.212 72 W CA 0.035 57.248 57.345 -0.221 0.000 1.271 72 W CB -0.296 28.937 29.460 -0.379 0.000 1.126 72 W HN 0.037 nan 8.180 nan 0.000 0.535 73 Y N 0.736 121.102 120.300 0.111 0.000 2.274 73 Y HA -0.192 4.359 4.550 0.001 0.000 0.290 73 Y C 2.187 178.131 175.900 0.074 0.000 1.145 73 Y CA 1.274 59.415 58.100 0.068 0.000 1.203 73 Y CB -0.916 37.556 38.460 0.020 0.000 0.984 73 Y HN 0.096 nan 8.280 nan 0.000 0.533 74 E N -0.692 119.633 120.200 0.210 0.000 2.106 74 E HA -0.184 4.167 4.350 0.001 0.000 0.192 74 E C 2.041 178.717 176.600 0.126 0.000 0.984 74 E CA 0.960 57.449 56.400 0.149 0.000 0.806 74 E CB -0.332 29.441 29.700 0.122 0.000 0.750 74 E HN 0.266 nan 8.360 nan 0.000 0.458 75 L N 1.620 122.899 121.223 0.093 0.000 2.083 75 L HA -0.181 4.160 4.340 0.001 0.000 0.209 75 L C 2.207 179.111 176.870 0.056 0.000 1.083 75 L CA 1.815 56.662 54.840 0.011 0.000 0.752 75 L CB -0.327 41.676 42.059 -0.093 0.000 0.899 75 L HN -0.019 nan 8.230 nan 0.000 0.433 76 E N 0.013 120.287 120.200 0.122 0.000 2.097 76 E HA -0.261 4.090 4.350 0.001 0.000 0.196 76 E C 2.095 178.765 176.600 0.117 0.000 1.000 76 E CA 1.782 58.264 56.400 0.136 0.000 0.804 76 E CB -0.098 29.737 29.700 0.225 0.000 0.740 76 E HN 0.488 nan 8.360 nan 0.000 0.454 77 K N -0.255 120.220 120.400 0.126 0.000 2.365 77 K HA -0.046 4.274 4.320 0.001 0.000 0.199 77 K C 1.762 178.418 176.600 0.095 0.000 1.045 77 K CA 1.112 57.462 56.287 0.105 0.000 0.962 77 K CB 0.095 32.657 32.500 0.103 0.000 0.759 77 K HN 0.217 nan 8.250 nan 0.000 0.469 78 E N -0.162 120.097 120.200 0.099 0.000 2.400 78 E HA -0.006 4.345 4.350 0.001 0.000 0.195 78 E C 0.478 177.141 176.600 0.106 0.000 1.012 78 E CA 0.353 56.819 56.400 0.109 0.000 0.875 78 E CB 0.700 30.485 29.700 0.141 0.000 0.859 78 E HN -0.004 nan 8.360 nan 0.000 0.498 79 T N -0.873 113.731 114.554 0.083 0.000 2.916 79 T HA 0.115 4.466 4.350 0.001 0.000 0.292 79 T C 0.514 175.246 174.700 0.053 0.000 1.064 79 T CA -0.802 61.349 62.100 0.085 0.000 1.011 79 T CB 1.117 70.015 68.868 0.050 0.000 1.152 79 T HN 0.180 nan 8.240 nan 0.000 0.510 80 H N 0.666 119.667 119.070 -0.116 0.000 2.551 80 H HA 0.189 4.745 4.556 0.001 0.000 0.266 80 H C 0.217 175.439 175.328 -0.178 0.000 0.964 80 H CA 0.005 55.959 56.048 -0.156 0.000 1.180 80 H CB -0.399 29.238 29.762 -0.209 0.000 1.408 80 H HN 0.454 nan 8.280 nan 0.000 0.563 81 H N 1.823 120.594 119.070 -0.499 0.000 2.732 81 H HA 0.157 4.713 4.556 0.001 0.000 0.351 81 H C 0.114 175.315 175.328 -0.210 0.000 1.090 81 H CA -0.218 55.595 56.048 -0.391 0.000 1.431 81 H CB 1.564 31.099 29.762 -0.379 0.000 1.447 81 H HN 0.098 nan 8.280 nan 0.000 0.582 82 K N 2.536 122.878 120.400 -0.097 0.000 2.368 82 K HA 0.043 4.363 4.320 0.001 0.000 0.282 82 K C 0.473 177.051 176.600 -0.037 0.000 1.035 82 K CA -0.037 56.168 56.287 -0.137 0.000 0.973 82 K CB 0.173 32.438 32.500 -0.391 0.000 0.957 82 K HN 0.402 nan 8.250 nan 0.000 0.474 83 I N 3.468 124.088 120.570 0.084 0.000 3.443 83 I HA 0.222 4.393 4.170 0.001 0.000 0.277 83 I C 0.094 176.350 176.117 0.233 0.000 1.169 83 I CA 0.365 61.738 61.300 0.123 0.000 1.419 83 I CB -0.477 37.571 38.000 0.081 0.000 1.331 83 I HN 0.571 nan 8.210 nan 0.000 0.458 84 F N 0.645 120.642 119.950 0.078 0.000 2.591 84 F HA 0.550 5.077 4.527 0.001 0.000 0.309 84 F C -1.009 174.865 175.800 0.124 0.000 1.098 84 F CA -0.281 57.725 58.000 0.010 0.000 0.937 84 F CB 1.961 40.882 39.000 -0.132 0.000 1.250 84 F HN -0.308 nan 8.300 nan 0.000 0.447 85 T N 4.874 118.929 114.554 -0.833 0.000 2.841 85 T HA 0.246 4.597 4.350 0.001 0.000 0.285 85 T C -0.774 173.341 174.700 -0.974 0.000 0.991 85 T CA -0.800 60.980 62.100 -0.534 0.000 0.966 85 T CB 1.512 70.333 68.868 -0.078 0.000 0.962 85 T HN 0.570 nan 8.240 nan 0.000 0.438 86 K N 2.929 123.048 120.400 -0.469 0.000 2.155 86 K HA 0.114 4.434 4.320 0.001 0.000 0.240 86 K C 1.487 178.100 176.600 0.022 0.000 1.193 86 K CA -0.132 56.065 56.287 -0.150 0.000 1.104 86 K CB -0.233 32.423 32.500 0.261 0.000 1.558 86 K HN 0.772 nan 8.250 nan 0.000 0.313 87 T N -0.569 113.982 114.554 -0.005 0.000 3.055 87 T HA 0.129 4.480 4.350 0.001 0.000 0.265 87 T C 0.929 175.738 174.700 0.181 0.000 1.111 87 T CA 0.237 62.414 62.100 0.128 0.000 1.118 87 T CB -0.165 68.790 68.868 0.145 0.000 0.909 87 T HN 0.579 nan 8.240 nan 0.000 0.501 88 G N 0.067 108.923 108.800 0.093 0.000 2.758 88 G HA2 0.047 4.007 3.960 0.001 0.000 0.686 88 G HA3 0.047 4.007 3.960 0.001 0.000 0.686 88 G C -0.920 173.974 174.900 -0.011 0.000 1.389 88 G CA -0.589 44.499 45.100 -0.020 0.000 0.845 88 G HN 0.851 nan 8.290 nan 0.000 0.572 89 V N 1.610 121.414 119.914 -0.183 0.000 2.483 89 V HA 0.636 4.756 4.120 0.001 0.000 0.297 89 V C 0.065 176.177 176.094 0.031 0.000 1.027 89 V CA -0.709 61.545 62.300 -0.076 0.000 0.855 89 V CB 1.512 33.251 31.823 -0.140 0.000 0.995 89 V HN 1.098 nan 8.190 nan 0.000 0.424 90 L N 6.578 127.853 121.223 0.088 0.000 2.295 90 L HA 0.745 5.086 4.340 0.001 0.000 0.285 90 L C -0.560 176.325 176.870 0.025 0.000 1.035 90 L CA 0.132 55.023 54.840 0.084 0.000 0.806 90 L CB 1.657 43.555 42.059 -0.269 0.000 1.214 90 L HN 0.445 nan 8.230 nan 0.000 0.426 91 V N 6.722 126.674 119.914 0.064 0.000 2.444 91 V HA 0.574 4.695 4.120 0.001 0.000 0.294 91 V C -0.538 175.634 176.094 0.130 0.000 1.022 91 V CA -0.402 61.918 62.300 0.033 0.000 0.850 91 V CB 1.057 32.865 31.823 -0.024 0.000 0.992 91 V HN 0.695 nan 8.190 nan 0.000 0.426 92 F N 2.438 122.461 119.950 0.123 0.000 2.664 92 F HA 1.073 5.600 4.527 0.001 0.000 0.317 92 F C 0.038 175.880 175.800 0.070 0.000 1.108 92 F CA -1.187 56.875 58.000 0.103 0.000 0.957 92 F CB 1.737 40.820 39.000 0.138 0.000 1.365 92 F HN 0.767 nan 8.300 nan 0.000 0.475 93 G N -0.268 108.752 108.800 0.366 0.000 2.349 93 G HA2 0.519 4.480 3.960 0.001 0.000 0.294 93 G HA3 0.519 4.480 3.960 0.001 0.000 0.294 93 G C -3.660 170.805 174.900 -0.725 0.000 1.380 93 G CA -1.311 43.721 45.100 -0.114 0.000 0.811 93 G HN 0.490 nan 8.290 nan 0.000 0.519 94 P HA 0.226 nan 4.420 nan 0.000 0.267 94 P C -0.270 176.889 177.300 -0.235 0.000 1.205 94 P CA 0.019 62.703 63.100 -0.694 0.000 0.765 94 P CB 0.481 31.980 31.700 -0.334 0.000 0.828 95 K N 2.615 122.955 120.400 -0.101 0.000 2.491 95 K HA 0.150 4.471 4.320 0.001 0.000 0.279 95 K C 1.415 178.007 176.600 -0.014 0.000 1.026 95 K CA 1.120 57.393 56.287 -0.023 0.000 1.070 95 K CB -0.533 31.981 32.500 0.022 0.000 0.887 95 K HN 0.829 nan 8.250 nan 0.000 0.481 96 G N 3.044 111.839 108.800 -0.008 0.000 2.175 96 G HA2 -0.317 3.644 3.960 0.001 0.000 0.265 96 G HA3 -0.317 3.644 3.960 0.001 0.000 0.265 96 G C 0.289 175.189 174.900 0.000 0.000 0.979 96 G CA 0.633 45.734 45.100 0.001 0.000 0.663 96 G HN 0.778 nan 8.290 nan 0.000 0.533 97 E N -0.611 119.581 120.200 -0.013 0.000 2.693 97 E HA 0.332 4.682 4.350 0.001 0.000 0.214 97 E C 0.142 176.742 176.600 0.002 0.000 0.990 97 E CA 0.427 56.825 56.400 -0.004 0.000 1.047 97 E CB 1.014 30.710 29.700 -0.006 0.000 1.039 97 E HN 0.260 nan 8.360 nan 0.000 0.475 98 S N 0.121 115.824 115.700 0.004 0.000 2.789 98 S HA 0.485 4.955 4.470 0.001 0.000 0.286 98 S C 0.600 175.229 174.600 0.048 0.000 1.153 98 S CA -0.261 57.961 58.200 0.036 0.000 1.084 98 S CB 1.157 64.382 63.200 0.041 0.000 1.036 98 S HN 0.210 nan 8.310 nan 0.000 0.484 99 A N 4.622 127.479 122.820 0.062 0.000 1.933 99 A HA 0.040 4.361 4.320 0.001 0.000 0.218 99 A C 1.618 179.242 177.584 0.067 0.000 1.175 99 A CA 1.350 53.418 52.037 0.052 0.000 0.628 99 A CB -0.791 18.240 19.000 0.052 0.000 0.814 99 A HN 0.909 nan 8.150 nan 0.000 0.444 100 F N 0.783 120.703 119.950 -0.050 0.000 2.075 100 F HA -0.165 4.362 4.527 0.001 0.000 0.297 100 F C 2.285 178.045 175.800 -0.068 0.000 1.113 100 F CA 1.982 59.935 58.000 -0.078 0.000 1.218 100 F CB -0.498 38.448 39.000 -0.089 0.000 0.984 100 F HN 0.033 nan 8.300 nan 0.000 0.472 101 V N 0.500 120.355 119.914 -0.097 0.000 2.295 101 V HA -0.292 3.829 4.120 0.001 0.000 0.246 101 V C 2.758 178.763 176.094 -0.148 0.000 1.049 101 V CA 1.839 64.039 62.300 -0.166 0.000 1.024 101 V CB -1.636 30.178 31.823 -0.015 0.000 0.648 101 V HN 0.478 nan 8.190 nan 0.000 0.447 102 A N -0.545 122.229 122.820 -0.077 0.000 1.908 102 A HA -0.278 4.042 4.320 0.001 0.000 0.218 102 A C 2.188 179.729 177.584 -0.072 0.000 1.181 102 A CA 2.086 54.092 52.037 -0.051 0.000 0.627 102 A CB -0.535 18.453 19.000 -0.020 0.000 0.818 102 A HN 0.608 nan 8.150 nan 0.000 0.445 103 E N -1.029 119.109 120.200 -0.103 0.000 2.077 103 E HA -0.126 4.225 4.350 0.001 0.000 0.193 103 E C 2.103 178.613 176.600 -0.150 0.000 0.989 103 E CA 1.639 57.978 56.400 -0.103 0.000 0.800 103 E CB -0.162 29.474 29.700 -0.107 0.000 0.746 103 E HN 0.630 nan 8.360 nan 0.000 0.452 104 T N 0.676 115.058 114.554 -0.287 0.000 2.708 104 T HA -0.154 4.196 4.350 0.001 0.000 0.266 104 T C 1.863 176.490 174.700 -0.122 0.000 1.037 104 T CA 1.230 63.157 62.100 -0.287 0.000 1.146 104 T CB -0.127 68.457 68.868 -0.473 0.000 0.865 104 T HN 0.145 nan 8.240 nan 0.000 0.435 105 M N 0.696 120.239 119.600 -0.095 0.000 2.117 105 M HA -0.087 4.394 4.480 0.001 0.000 0.262 105 M C 2.504 178.805 176.300 0.001 0.000 1.065 105 M CA 1.320 56.603 55.300 -0.028 0.000 1.114 105 M CB -0.312 32.278 32.600 -0.016 0.000 1.361 105 M HN 0.055 nan 8.290 nan 0.000 0.408 106 E N 0.549 120.747 120.200 -0.003 0.000 2.051 106 E HA -0.127 4.224 4.350 0.001 0.000 0.192 106 E C 2.134 178.773 176.600 0.064 0.000 0.991 106 E CA 1.578 57.992 56.400 0.023 0.000 0.799 106 E CB -0.273 29.437 29.700 0.017 0.000 0.748 106 E HN 0.474 nan 8.360 nan 0.000 0.449 107 A N 1.261 124.129 122.820 0.079 0.000 1.908 107 A HA -0.148 4.172 4.320 0.001 0.000 0.218 107 A C 2.417 180.135 177.584 0.223 0.000 1.181 107 A CA 2.298 54.445 52.037 0.184 0.000 0.627 107 A CB -0.648 18.425 19.000 0.122 0.000 0.818 107 A HN 0.286 nan 8.150 nan 0.000 0.445 108 A N -0.040 122.850 122.820 0.116 0.000 1.877 108 A HA -0.191 4.129 4.320 0.001 0.000 0.216 108 A C 2.119 179.770 177.584 0.111 0.000 1.186 108 A CA 1.908 54.012 52.037 0.110 0.000 0.620 108 A CB -0.460 18.577 19.000 0.062 0.000 0.822 108 A HN 0.580 nan 8.150 nan 0.000 0.443 109 K N -0.616 119.830 120.400 0.077 0.000 2.002 109 K HA -0.167 4.153 4.320 0.001 0.000 0.209 109 K C 2.131 178.749 176.600 0.031 0.000 1.048 109 K CA 1.461 57.778 56.287 0.049 0.000 0.930 109 K CB -0.227 32.291 32.500 0.031 0.000 0.714 109 K HN 0.660 nan 8.250 nan 0.000 0.438 110 E N 0.521 120.733 120.200 0.019 0.000 2.209 110 E HA -0.203 4.147 4.350 0.001 0.000 0.196 110 E C 0.729 177.167 176.600 -0.271 0.000 0.993 110 E CA 1.268 57.598 56.400 -0.116 0.000 0.819 110 E CB 0.108 29.720 29.700 -0.147 0.000 0.745 110 E HN 0.450 nan 8.360 nan 0.000 0.477 111 H N -1.268 117.829 119.070 0.044 0.000 2.592 111 H HA 0.301 4.857 4.556 0.001 0.000 0.279 111 H C -0.148 175.207 175.328 0.044 0.000 1.089 111 H CA 0.396 56.472 56.048 0.047 0.000 1.150 111 H CB 0.922 30.723 29.762 0.066 0.000 1.575 111 H HN -0.052 nan 8.280 nan 0.000 0.547 112 S N 0.904 116.666 115.700 0.103 0.000 3.549 112 S HA -0.181 4.289 4.470 0.001 0.000 0.366 112 S C 0.204 174.861 174.600 0.095 0.000 1.012 112 S CA 0.099 58.346 58.200 0.079 0.000 1.141 112 S CB -1.682 61.550 63.200 0.053 0.000 0.910 112 S HN 0.386 nan 8.310 nan 0.000 0.471 113 L N 0.941 122.233 121.223 0.116 0.000 2.417 113 L HA 0.245 4.585 4.340 0.001 0.000 0.268 113 L C 1.030 177.953 176.870 0.088 0.000 1.158 113 L CA -0.228 54.678 54.840 0.111 0.000 0.819 113 L CB 0.481 42.618 42.059 0.130 0.000 1.112 113 L HN 0.105 nan 8.230 nan 0.000 0.458 114 T N 2.991 117.596 114.554 0.085 0.000 2.727 114 T HA 0.396 4.747 4.350 0.001 0.000 0.295 114 T C -0.057 174.678 174.700 0.059 0.000 0.915 114 T CA -0.349 61.795 62.100 0.073 0.000 1.066 114 T CB 0.330 69.244 68.868 0.076 0.000 0.891 114 T HN 0.443 nan 8.240 nan 0.000 0.516 115 V N 0.443 120.398 119.914 0.068 0.000 3.159 115 V HA 0.749 4.869 4.120 0.001 0.000 0.308 115 V C -1.480 174.690 176.094 0.127 0.000 1.190 115 V CA -1.258 61.085 62.300 0.072 0.000 1.037 115 V CB 2.704 34.564 31.823 0.061 0.000 1.060 115 V HN 0.490 nan 8.190 nan 0.000 0.437 116 D N 1.858 122.382 120.400 0.206 0.000 2.256 116 D HA 0.697 5.337 4.640 0.001 0.000 0.246 116 D C -0.810 175.619 176.300 0.214 0.000 1.042 116 D CA -0.015 54.123 54.000 0.230 0.000 0.841 116 D CB 2.298 43.305 40.800 0.345 0.000 1.223 116 D HN 0.629 nan 8.370 nan 0.000 0.470 117 L N 2.882 124.193 121.223 0.147 0.000 2.313 117 L HA 0.605 4.946 4.340 0.001 0.000 0.283 117 L C -0.233 176.703 176.870 0.110 0.000 1.013 117 L CA -0.742 54.174 54.840 0.127 0.000 0.816 117 L CB 1.010 43.122 42.059 0.088 0.000 1.236 117 L HN 0.210 nan 8.230 nan 0.000 0.419 118 L N 1.349 122.648 121.223 0.126 0.000 2.479 118 L HA 0.836 5.177 4.340 0.001 0.000 0.255 118 L C -1.346 175.584 176.870 0.100 0.000 1.026 118 L CA -0.823 54.073 54.840 0.093 0.000 0.842 118 L CB 2.447 44.552 42.059 0.077 0.000 1.444 118 L HN 0.667 nan 8.230 nan 0.000 0.409 119 E N -0.242 119.998 120.200 0.067 0.000 2.412 119 E HA 0.678 5.029 4.350 0.001 0.000 0.279 119 E C 0.111 176.736 176.600 0.041 0.000 0.984 119 E CA -0.587 55.854 56.400 0.069 0.000 0.788 119 E CB 1.886 31.626 29.700 0.066 0.000 1.277 119 E HN 1.149 nan 8.360 nan 0.000 0.455 120 G N 2.153 110.981 108.800 0.046 0.000 2.611 120 G HA2 -0.443 3.518 3.960 0.001 0.000 0.301 120 G HA3 -0.443 3.518 3.960 0.001 0.000 0.301 120 G C 0.618 175.502 174.900 -0.027 0.000 1.233 120 G CA 0.814 45.919 45.100 0.009 0.000 0.993 120 G HN 0.772 nan 8.290 nan 0.000 0.553 121 D N 0.956 121.335 120.400 -0.035 0.000 2.221 121 D HA -0.048 4.592 4.640 0.001 0.000 0.204 121 D C 2.435 178.703 176.300 -0.054 0.000 0.982 121 D CA 1.803 55.773 54.000 -0.051 0.000 0.857 121 D CB -0.318 40.453 40.800 -0.048 0.000 0.934 121 D HN 0.693 nan 8.370 nan 0.000 0.475 122 E N -0.366 119.807 120.200 -0.044 0.000 2.153 122 E HA -0.148 4.202 4.350 0.001 0.000 0.194 122 E C 2.340 178.893 176.600 -0.078 0.000 0.988 122 E CA 0.598 56.959 56.400 -0.066 0.000 0.811 122 E CB 0.043 29.716 29.700 -0.046 0.000 0.746 122 E HN 0.439 nan 8.360 nan 0.000 0.466 123 I N 1.481 122.046 120.570 -0.009 0.000 2.163 123 I HA -0.272 3.899 4.170 0.001 0.000 0.240 123 I C 1.913 178.069 176.117 0.065 0.000 1.081 123 I CA 1.250 62.604 61.300 0.090 0.000 1.353 123 I CB -0.405 37.636 38.000 0.069 0.000 1.054 123 I HN 0.102 nan 8.210 nan 0.000 0.407 124 N N 0.778 119.467 118.700 -0.018 0.000 2.166 124 N HA -0.189 4.552 4.740 0.001 0.000 0.186 124 N C 1.756 177.238 175.510 -0.046 0.000 1.019 124 N CA 1.042 54.075 53.050 -0.029 0.000 0.856 124 N CB -0.040 38.407 38.487 -0.067 0.000 0.993 124 N HN 0.362 nan 8.380 nan 0.000 0.426 125 K N 0.877 121.224 120.400 -0.087 0.000 2.031 125 K HA -0.083 4.238 4.320 0.001 0.000 0.205 125 K C 2.173 178.652 176.600 -0.200 0.000 1.049 125 K CA 0.678 56.892 56.287 -0.121 0.000 0.939 125 K CB -0.083 32.346 32.500 -0.119 0.000 0.717 125 K HN 0.118 nan 8.250 nan 0.000 0.438 126 R N 0.036 120.339 120.500 -0.328 0.000 2.081 126 R HA -0.104 4.237 4.340 0.001 0.000 0.235 126 R C 0.032 175.911 176.300 -0.701 0.000 1.131 126 R CA 1.023 56.730 56.100 -0.655 0.000 0.960 126 R CB 0.249 29.864 30.300 -1.143 0.000 0.856 126 R HN 0.166 nan 8.270 nan 0.000 0.436 127 W N 1.702 122.910 121.300 -0.153 0.000 2.453 127 W HA 0.364 5.025 4.660 0.001 0.000 0.298 127 W C -2.570 173.898 176.519 -0.085 0.000 0.983 127 W CA -2.870 54.387 57.345 -0.147 0.000 1.600 127 W CB 0.894 30.201 29.460 -0.255 0.000 1.430 127 W HN -0.043 nan 8.180 nan 0.000 0.422 128 P HA 0.115 nan 4.420 nan 0.000 0.265 128 P C 0.995 178.273 177.300 -0.037 0.000 1.193 128 P CA 1.735 64.835 63.100 -0.000 0.000 0.765 128 P CB 0.849 32.523 31.700 -0.042 0.000 0.823 129 G N 2.261 111.023 108.800 -0.064 0.000 2.253 129 G HA2 -0.166 3.794 3.960 0.001 0.000 0.209 129 G HA3 -0.166 3.794 3.960 0.001 0.000 0.209 129 G C -0.011 174.977 174.900 0.146 0.000 0.997 129 G CA -0.481 44.522 45.100 -0.161 0.000 0.640 129 G HN 0.466 nan 8.290 nan 0.000 0.496 130 I N 2.633 123.293 120.570 0.150 0.000 2.354 130 I HA 0.512 4.682 4.170 0.001 0.000 0.292 130 I C 0.138 176.249 176.117 -0.010 0.000 0.989 130 I CA -0.186 61.183 61.300 0.116 0.000 1.188 130 I CB 1.967 40.031 38.000 0.106 0.000 1.342 130 I HN 0.213 nan 8.210 nan 0.000 0.457 131 T N 3.933 118.447 114.554 -0.066 0.000 2.934 131 T HA 0.601 4.952 4.350 0.001 0.000 0.328 131 T C -0.480 174.088 174.700 -0.220 0.000 1.068 131 T CA -0.694 61.318 62.100 -0.146 0.000 1.018 131 T CB 0.735 69.507 68.868 -0.161 0.000 1.009 131 T HN 0.350 nan 8.240 nan 0.000 0.471 132 V N 0.595 120.331 119.914 -0.298 0.000 2.815 132 V HA 0.860 4.980 4.120 0.001 0.000 0.314 132 V C -2.889 172.938 176.094 -0.446 0.000 1.064 132 V CA -3.066 58.947 62.300 -0.480 0.000 0.952 132 V CB 1.221 32.627 31.823 -0.694 0.000 1.020 132 V HN 0.510 nan 8.190 nan 0.000 0.439 133 P HA 0.223 nan 4.420 nan 0.000 0.271 133 P C 0.577 177.790 177.300 -0.145 0.000 1.233 133 P CA -0.108 62.805 63.100 -0.312 0.000 0.789 133 P CB 0.465 32.003 31.700 -0.269 0.000 0.951 134 E N 0.629 120.795 120.200 -0.057 0.000 2.265 134 E HA -0.186 4.164 4.350 0.001 0.000 0.196 134 E C 0.889 177.529 176.600 0.067 0.000 0.996 134 E CA 1.089 57.486 56.400 -0.004 0.000 0.832 134 E CB -0.486 29.207 29.700 -0.010 0.000 0.756 134 E HN 0.605 nan 8.360 nan 0.000 0.491 135 N N -0.584 118.194 118.700 0.130 0.000 2.370 135 N HA -0.062 4.679 4.740 0.001 0.000 0.198 135 N C -0.369 175.308 175.510 0.280 0.000 1.156 135 N CA -0.136 53.019 53.050 0.175 0.000 0.839 135 N CB 0.141 38.722 38.487 0.157 0.000 0.989 135 N HN -0.068 nan 8.380 nan 0.000 0.468 136 Y N 1.604 121.908 120.300 0.007 0.000 2.352 136 Y HA 0.338 4.889 4.550 0.001 0.000 0.326 136 Y C 0.184 176.097 175.900 0.022 0.000 1.166 136 Y CA -1.545 56.565 58.100 0.016 0.000 1.182 136 Y CB 0.904 39.333 38.460 -0.052 0.000 1.216 136 Y HN 0.217 nan 8.280 nan 0.000 0.474 137 N N 1.083 119.870 118.700 0.144 0.000 2.469 137 N HA 0.861 5.601 4.740 0.001 0.000 0.286 137 N C -1.721 173.896 175.510 0.178 0.000 1.275 137 N CA -0.850 52.276 53.050 0.127 0.000 0.790 137 N CB 2.027 40.562 38.487 0.080 0.000 1.446 137 N HN 0.635 nan 8.380 nan 0.000 0.501 138 A N -0.454 122.474 122.820 0.180 0.000 2.610 138 A HA 0.706 5.026 4.320 0.001 0.000 0.291 138 A C -1.690 176.012 177.584 0.196 0.000 1.086 138 A CA -0.798 51.379 52.037 0.233 0.000 0.677 138 A CB 1.119 20.317 19.000 0.330 0.000 1.278 138 A HN 0.794 nan 8.150 nan 0.000 0.414 139 I N 0.590 121.272 120.570 0.188 0.000 2.499 139 I HA 0.707 4.877 4.170 0.001 0.000 0.288 139 I C -1.934 174.328 176.117 0.241 0.000 1.048 139 I CA -0.812 60.590 61.300 0.170 0.000 1.062 139 I CB 1.243 39.283 38.000 0.067 0.000 1.238 139 I HN 0.653 nan 8.210 nan 0.000 0.426 140 F N 7.259 127.284 119.950 0.124 0.000 2.458 140 F HA 0.492 5.020 4.527 0.001 0.000 0.336 140 F C -0.471 175.390 175.800 0.102 0.000 1.114 140 F CA -0.447 57.631 58.000 0.131 0.000 0.987 140 F CB 1.448 40.634 39.000 0.310 0.000 1.130 140 F HN 0.440 nan 8.300 nan 0.000 0.458 141 E N 8.250 128.078 120.200 -0.620 0.000 2.070 141 E HA 0.214 4.564 4.350 0.001 0.000 0.261 141 E C -1.868 174.182 176.600 -0.918 0.000 0.926 141 E CA -1.901 54.176 56.400 -0.539 0.000 0.760 141 E CB 1.175 30.692 29.700 -0.305 0.000 1.133 141 E HN 0.423 nan 8.360 nan 0.000 0.420 142 P HA -0.115 nan 4.420 nan 0.000 0.223 142 P C 0.148 177.386 177.300 -0.103 0.000 1.151 142 P CA 1.050 63.870 63.100 -0.466 0.000 0.787 142 P CB 0.296 31.982 31.700 -0.024 0.000 0.788 143 N N -0.944 117.736 118.700 -0.034 0.000 2.336 143 N HA 0.066 4.806 4.740 0.001 0.000 0.189 143 N C 0.346 175.961 175.510 0.176 0.000 1.113 143 N CA -0.153 52.987 53.050 0.149 0.000 0.858 143 N CB 0.153 38.769 38.487 0.214 0.000 0.970 143 N HN 0.053 nan 8.380 nan 0.000 0.471 144 S N -0.797 114.868 115.700 -0.060 0.000 2.713 144 S HA 0.809 5.280 4.470 0.001 0.000 0.277 144 S C 0.692 175.357 174.600 0.108 0.000 1.168 144 S CA -0.454 57.647 58.200 -0.165 0.000 0.994 144 S CB 1.618 64.591 63.200 -0.377 0.000 1.054 144 S HN 0.367 nan 8.310 nan 0.000 0.555 145 G N -0.803 108.087 108.800 0.151 0.000 2.474 145 G HA2 0.466 4.427 3.960 0.001 0.000 0.234 145 G HA3 0.466 4.427 3.960 0.001 0.000 0.234 145 G C -1.947 172.929 174.900 -0.039 0.000 1.204 145 G CA -0.433 44.668 45.100 0.001 0.000 0.939 145 G HN 0.665 nan 8.290 nan 0.000 0.491 146 V N 0.869 120.616 119.914 -0.279 0.000 2.540 146 V HA 0.639 4.759 4.120 0.001 0.000 0.302 146 V C -0.288 175.535 176.094 -0.452 0.000 1.035 146 V CA -0.497 61.666 62.300 -0.229 0.000 0.873 146 V CB 1.359 33.127 31.823 -0.093 0.000 0.992 146 V HN 0.581 nan 8.190 nan 0.000 0.428 147 L N 4.014 125.002 121.223 -0.393 0.000 2.325 147 L HA 0.574 4.915 4.340 0.001 0.000 0.278 147 L C -0.933 175.504 176.870 -0.722 0.000 1.023 147 L CA -0.387 54.173 54.840 -0.466 0.000 0.811 147 L CB 1.634 43.435 42.059 -0.431 0.000 1.249 147 L HN 0.493 nan 8.230 nan 0.000 0.431 148 F N 0.988 120.739 119.950 -0.331 0.000 2.384 148 F HA 0.114 4.641 4.527 0.001 0.000 0.359 148 F C 1.614 177.190 175.800 -0.374 0.000 1.143 148 F CA -0.384 57.409 58.000 -0.346 0.000 1.216 148 F CB 0.688 39.508 39.000 -0.300 0.000 1.512 148 F HN 0.604 nan 8.300 nan 0.000 0.573 149 S N 0.532 115.942 115.700 -0.483 0.000 2.374 149 S HA -0.280 4.190 4.470 0.001 0.000 0.227 149 S C 1.671 176.080 174.600 -0.319 0.000 1.037 149 S CA 1.722 59.466 58.200 -0.760 0.000 1.024 149 S CB -0.358 61.980 63.200 -1.437 0.000 0.861 149 S HN 0.673 nan 8.310 nan 0.000 0.456 150 E N 1.564 121.638 120.200 -0.210 0.000 2.106 150 E HA -0.081 4.269 4.350 0.001 0.000 0.192 150 E C 1.946 178.448 176.600 -0.162 0.000 0.984 150 E CA 1.045 57.372 56.400 -0.123 0.000 0.806 150 E CB -0.252 29.411 29.700 -0.062 0.000 0.750 150 E HN 0.494 nan 8.360 nan 0.000 0.458 151 N N 0.412 119.011 118.700 -0.169 0.000 2.188 151 N HA -0.110 4.630 4.740 0.001 0.000 0.184 151 N C 1.739 177.110 175.510 -0.230 0.000 1.018 151 N CA 0.794 53.691 53.050 -0.256 0.000 0.858 151 N CB -0.527 37.855 38.487 -0.174 0.000 0.989 151 N HN 0.191 nan 8.380 nan 0.000 0.426 152 C N 0.785 120.002 119.300 -0.138 0.000 2.436 152 C HA 0.000 4.461 4.460 0.001 0.000 0.277 152 C C 2.712 177.645 174.990 -0.096 0.000 1.241 152 C CA 0.199 59.143 59.018 -0.123 0.000 1.721 152 C CB -1.042 26.729 27.740 0.053 0.000 2.043 152 C HN 0.404 nan 8.230 nan 0.000 0.472 153 I N 0.330 120.905 120.570 0.008 0.000 2.226 153 I HA -0.198 3.972 4.170 0.001 0.000 0.245 153 I C 2.841 178.939 176.117 -0.032 0.000 1.100 153 I CA 1.434 62.746 61.300 0.021 0.000 1.374 153 I CB -0.576 37.342 38.000 -0.138 0.000 1.057 153 I HN 0.342 nan 8.210 nan 0.000 0.413 154 R N 1.266 121.684 120.500 -0.136 0.000 2.073 154 R HA -0.182 4.159 4.340 0.001 0.000 0.234 154 R C 2.391 178.624 176.300 -0.111 0.000 1.134 154 R CA 1.678 57.677 56.100 -0.169 0.000 0.952 154 R CB -0.261 29.825 30.300 -0.358 0.000 0.850 154 R HN 0.339 nan 8.270 nan 0.000 0.433 155 A N 0.100 122.824 122.820 -0.160 0.000 1.877 155 A HA -0.181 4.140 4.320 0.001 0.000 0.216 155 A C 1.945 179.561 177.584 0.053 0.000 1.186 155 A CA 1.208 53.238 52.037 -0.012 0.000 0.620 155 A CB -0.844 18.102 19.000 -0.091 0.000 0.822 155 A HN 0.459 nan 8.150 nan 0.000 0.443 156 Y N -0.153 120.118 120.300 -0.047 0.000 2.224 156 Y HA -0.163 4.387 4.550 0.001 0.000 0.289 156 Y C 2.551 178.486 175.900 0.057 0.000 1.146 156 Y CA 1.351 59.413 58.100 -0.064 0.000 1.182 156 Y CB -0.550 37.854 38.460 -0.093 0.000 0.983 156 Y HN 0.395 nan 8.280 nan 0.000 0.524 157 R N 0.551 121.166 120.500 0.191 0.000 2.066 157 R HA -0.157 4.183 4.340 0.001 0.000 0.232 157 R C 1.981 178.359 176.300 0.131 0.000 1.131 157 R CA 1.799 57.973 56.100 0.124 0.000 0.955 157 R CB -0.181 30.157 30.300 0.063 0.000 0.851 157 R HN 0.354 nan 8.270 nan 0.000 0.432 158 E N 0.473 120.756 120.200 0.138 0.000 2.085 158 E HA -0.206 4.145 4.350 0.001 0.000 0.194 158 E C 2.092 178.792 176.600 0.167 0.000 0.994 158 E CA 1.522 58.012 56.400 0.151 0.000 0.801 158 E CB -0.090 29.727 29.700 0.195 0.000 0.743 158 E HN 0.358 nan 8.360 nan 0.000 0.453 159 L N 0.392 121.746 121.223 0.219 0.000 2.056 159 L HA -0.158 4.183 4.340 0.001 0.000 0.207 159 L C 2.577 179.587 176.870 0.234 0.000 1.078 159 L CA 0.970 55.969 54.840 0.266 0.000 0.749 159 L CB -0.449 41.859 42.059 0.415 0.000 0.901 159 L HN 0.151 nan 8.230 nan 0.000 0.433 160 A N -0.093 122.874 122.820 0.245 0.000 1.877 160 A HA -0.217 4.103 4.320 0.001 0.000 0.216 160 A C 2.181 179.813 177.584 0.080 0.000 1.186 160 A CA 1.641 53.761 52.037 0.139 0.000 0.620 160 A CB -0.466 18.607 19.000 0.122 0.000 0.822 160 A HN 0.430 nan 8.150 nan 0.000 0.443 161 E N -0.328 119.922 120.200 0.083 0.000 2.110 161 E HA -0.130 4.220 4.350 0.001 0.000 0.193 161 E C 2.263 178.900 176.600 0.061 0.000 0.988 161 E CA 0.901 57.337 56.400 0.060 0.000 0.804 161 E CB -0.292 29.443 29.700 0.058 0.000 0.745 161 E HN 0.615 nan 8.360 nan 0.000 0.458 162 A N 1.315 124.181 122.820 0.076 0.000 2.019 162 A HA -0.152 4.169 4.320 0.001 0.000 0.219 162 A C 1.894 179.509 177.584 0.052 0.000 1.164 162 A CA 1.036 53.112 52.037 0.066 0.000 0.644 162 A CB -0.256 18.792 19.000 0.080 0.000 0.805 162 A HN 0.069 nan 8.150 nan 0.000 0.449 163 R N -1.621 118.908 120.500 0.048 0.000 2.334 163 R HA 0.232 4.573 4.340 0.001 0.000 0.220 163 R C 1.170 177.483 176.300 0.022 0.000 0.917 163 R CA 0.555 56.670 56.100 0.025 0.000 1.073 163 R CB 0.083 30.384 30.300 0.001 0.000 1.056 163 R HN 0.656 nan 8.270 nan 0.000 0.506 164 G N 0.215 109.036 108.800 0.035 0.000 2.231 164 G HA2 -0.255 3.705 3.960 0.001 0.000 0.206 164 G HA3 -0.255 3.705 3.960 0.001 0.000 0.206 164 G C 0.268 175.203 174.900 0.058 0.000 0.996 164 G CA -0.194 44.933 45.100 0.044 0.000 0.645 164 G HN 0.453 nan 8.290 nan 0.000 0.498 165 A N 0.864 123.706 122.820 0.037 0.000 2.498 165 A HA 0.543 4.864 4.320 0.001 0.000 0.239 165 A C 0.460 178.052 177.584 0.014 0.000 1.068 165 A CA 0.507 52.555 52.037 0.019 0.000 0.766 165 A CB 0.351 19.346 19.000 -0.009 0.000 1.003 165 A HN 0.197 nan 8.150 nan 0.000 0.497 166 K N 1.717 122.104 120.400 -0.021 0.000 2.185 166 K HA 0.501 4.822 4.320 0.001 0.000 0.269 166 K C -1.106 175.408 176.600 -0.143 0.000 0.987 166 K CA -0.458 55.801 56.287 -0.046 0.000 0.865 166 K CB 1.752 34.257 32.500 0.009 0.000 1.090 166 K HN 0.351 nan 8.250 nan 0.000 0.450 167 V N 4.173 124.029 119.914 -0.097 0.000 2.378 167 V HA 0.257 4.377 4.120 0.001 0.000 0.288 167 V C -0.594 175.428 176.094 -0.120 0.000 1.016 167 V CA -1.010 61.221 62.300 -0.116 0.000 0.840 167 V CB 1.465 33.250 31.823 -0.063 0.000 0.994 167 V HN 0.499 nan 8.190 nan 0.000 0.431 168 L N 6.672 127.790 121.223 -0.175 0.000 2.264 168 L HA 0.622 4.963 4.340 0.001 0.000 0.287 168 L C 0.662 177.447 176.870 -0.142 0.000 1.039 168 L CA 0.423 55.171 54.840 -0.155 0.000 0.829 168 L CB 1.308 43.223 42.059 -0.239 0.000 1.211 168 L HN 0.876 nan 8.230 nan 0.000 0.427 169 T N 0.184 114.670 114.554 -0.113 0.000 2.881 169 T HA 0.319 4.669 4.350 0.001 0.000 0.278 169 T C 0.416 175.023 174.700 -0.154 0.000 0.982 169 T CA -0.304 61.675 62.100 -0.201 0.000 0.989 169 T CB 0.474 69.187 68.868 -0.258 0.000 1.058 169 T HN 0.640 nan 8.240 nan 0.000 0.529 170 H N -1.233 117.765 119.070 -0.120 0.000 2.655 170 H HA -0.126 4.431 4.556 0.001 0.000 0.313 170 H C -0.464 174.749 175.328 -0.192 0.000 1.141 170 H CA 1.169 57.114 56.048 -0.172 0.000 1.138 170 H CB -2.409 27.305 29.762 -0.080 0.000 1.446 170 H HN 0.722 nan 8.280 nan 0.000 0.415 171 T N 0.887 115.341 114.554 -0.166 0.000 2.930 171 T HA 0.290 4.641 4.350 0.001 0.000 0.313 171 T C 0.523 175.091 174.700 -0.219 0.000 1.019 171 T CA -0.735 61.278 62.100 -0.145 0.000 1.004 171 T CB 1.752 70.564 68.868 -0.093 0.000 0.987 171 T HN 0.290 nan 8.240 nan 0.000 0.456 172 R N 3.251 123.608 120.500 -0.238 0.000 2.216 172 R HA 0.473 4.813 4.340 0.001 0.000 0.332 172 R C -0.397 175.784 176.300 -0.197 0.000 1.056 172 R CA -0.378 55.558 56.100 -0.272 0.000 0.901 172 R CB 0.360 30.482 30.300 -0.297 0.000 1.039 172 R HN 0.387 nan 8.270 nan 0.000 0.456 173 V N 5.394 125.189 119.914 -0.198 0.000 2.572 173 V HA 0.010 4.131 4.120 0.001 0.000 0.291 173 V C 0.760 176.696 176.094 -0.263 0.000 1.039 173 V CA 0.459 62.624 62.300 -0.226 0.000 1.055 173 V CB 1.352 33.034 31.823 -0.234 0.000 0.969 173 V HN 0.939 nan 8.190 nan 0.000 0.482 174 E N 1.972 122.005 120.200 -0.278 0.000 2.413 174 E HA 0.171 4.522 4.350 0.001 0.000 0.203 174 E C -0.101 176.325 176.600 -0.290 0.000 0.957 174 E CA 0.082 56.350 56.400 -0.220 0.000 0.950 174 E CB 0.690 30.309 29.700 -0.134 0.000 0.957 174 E HN 0.737 nan 8.360 nan 0.000 0.497 175 D N -1.216 118.904 120.400 -0.466 0.000 2.622 175 D HA 0.313 4.954 4.640 0.001 0.000 0.255 175 D C -1.748 174.161 176.300 -0.651 0.000 1.246 175 D CA -0.623 53.118 54.000 -0.432 0.000 0.795 175 D CB 1.352 42.059 40.800 -0.155 0.000 1.369 175 D HN -0.206 nan 8.370 nan 0.000 0.425 176 F N 0.589 120.541 119.950 0.002 0.000 2.565 176 F HA 0.366 4.894 4.527 0.001 0.000 0.313 176 F C -0.131 175.650 175.800 -0.032 0.000 1.091 176 F CA -0.871 57.120 58.000 -0.014 0.000 0.915 176 F CB 1.911 40.900 39.000 -0.018 0.000 1.208 176 F HN -0.048 nan 8.300 nan 0.000 0.453 177 D N 3.194 123.676 120.400 0.137 0.000 2.454 177 D HA 0.373 5.013 4.640 0.001 0.000 0.247 177 D C -1.115 175.182 176.300 -0.006 0.000 1.129 177 D CA -0.213 53.815 54.000 0.047 0.000 0.877 177 D CB 0.666 41.483 40.800 0.029 0.000 1.082 177 D HN 0.206 nan 8.370 nan 0.000 0.537 178 I N 2.232 122.740 120.570 -0.102 0.000 2.359 178 I HA 0.393 4.563 4.170 0.001 0.000 0.294 178 I C 0.472 176.480 176.117 -0.181 0.000 0.987 178 I CA -0.585 60.566 61.300 -0.249 0.000 1.225 178 I CB 1.140 38.721 38.000 -0.697 0.000 1.366 178 I HN 0.201 nan 8.210 nan 0.000 0.466 179 S N 7.042 122.680 115.700 -0.104 0.000 2.677 179 S HA 0.515 4.986 4.470 0.001 0.000 0.304 179 S C -1.680 172.927 174.600 0.011 0.000 1.108 179 S CA -1.004 57.183 58.200 -0.022 0.000 0.944 179 S CB 2.138 65.339 63.200 0.001 0.000 1.127 179 S HN 0.471 nan 8.310 nan 0.000 0.511 180 P HA -0.114 nan 4.420 nan 0.000 0.219 180 P C 0.225 177.549 177.300 0.041 0.000 1.146 180 P CA 1.429 64.563 63.100 0.056 0.000 0.808 180 P CB -0.028 31.698 31.700 0.044 0.000 0.779 181 D N -1.360 119.059 120.400 0.031 0.000 2.540 181 D HA 0.090 4.730 4.640 0.001 0.000 0.229 181 D C 0.030 176.357 176.300 0.046 0.000 1.250 181 D CA -0.242 53.778 54.000 0.034 0.000 0.817 181 D CB 0.263 41.079 40.800 0.027 0.000 1.060 181 D HN 0.187 nan 8.370 nan 0.000 0.508 182 S N -0.792 114.932 115.700 0.040 0.000 2.587 182 S HA 0.606 5.077 4.470 0.001 0.000 0.269 182 S C -0.914 173.703 174.600 0.028 0.000 1.154 182 S CA -0.514 57.724 58.200 0.063 0.000 0.824 182 S CB 1.764 65.020 63.200 0.093 0.000 1.118 182 S HN 0.470 nan 8.310 nan 0.000 0.462 183 V N -1.299 118.642 119.914 0.045 0.000 2.962 183 V HA 0.954 5.074 4.120 0.001 0.000 0.313 183 V C -0.873 175.261 176.094 0.067 0.000 1.099 183 V CA -0.714 61.601 62.300 0.025 0.000 0.971 183 V CB 1.573 33.402 31.823 0.009 0.000 1.028 183 V HN 1.314 nan 8.190 nan 0.000 0.430 184 K N 2.959 123.407 120.400 0.079 0.000 2.527 184 K HA 0.793 5.114 4.320 0.001 0.000 0.260 184 K C -1.601 175.063 176.600 0.107 0.000 0.937 184 K CA -0.796 55.547 56.287 0.093 0.000 0.826 184 K CB 2.597 35.134 32.500 0.062 0.000 1.359 184 K HN 1.078 nan 8.250 nan 0.000 0.434 185 I N -1.008 119.619 120.570 0.094 0.000 2.865 185 I HA 0.569 4.739 4.170 0.001 0.000 0.302 185 I C -1.020 175.106 176.117 0.014 0.000 1.140 185 I CA -0.788 60.531 61.300 0.032 0.000 1.021 185 I CB 2.360 40.391 38.000 0.051 0.000 1.233 185 I HN 0.429 nan 8.210 nan 0.000 0.427 186 E N 2.978 123.148 120.200 -0.050 0.000 2.212 186 E HA 0.581 4.932 4.350 0.001 0.000 0.268 186 E C -0.912 175.664 176.600 -0.039 0.000 0.902 186 E CA -0.428 55.939 56.400 -0.054 0.000 0.779 186 E CB 2.631 32.289 29.700 -0.070 0.000 1.172 186 E HN 0.860 nan 8.360 nan 0.000 0.409 187 T N -2.660 111.881 114.554 -0.022 0.000 2.864 187 T HA 0.538 4.889 4.350 0.001 0.000 0.299 187 T C 0.971 175.664 174.700 -0.012 0.000 1.166 187 T CA -0.203 61.902 62.100 0.008 0.000 1.007 187 T CB 1.576 70.517 68.868 0.123 0.000 1.219 187 T HN 0.288 nan 8.240 nan 0.000 0.506 188 A N 1.558 124.373 122.820 -0.008 0.000 1.884 188 A HA -0.174 4.147 4.320 0.001 0.000 0.219 188 A C 1.800 179.379 177.584 -0.008 0.000 1.197 188 A CA 2.173 54.203 52.037 -0.013 0.000 0.637 188 A CB -1.387 17.607 19.000 -0.010 0.000 0.827 188 A HN 0.928 nan 8.150 nan 0.000 0.450 189 N N -0.770 117.942 118.700 0.020 0.000 2.322 189 N HA 0.368 5.109 4.740 0.001 0.000 0.194 189 N C 0.318 175.814 175.510 -0.023 0.000 1.126 189 N CA 0.263 53.326 53.050 0.022 0.000 0.845 189 N CB 0.330 38.856 38.487 0.066 0.000 0.976 189 N HN 0.628 nan 8.380 nan 0.000 0.475 190 G N 0.338 109.076 108.800 -0.104 0.000 2.329 190 G HA2 0.009 3.969 3.960 0.001 0.000 0.308 190 G HA3 0.009 3.969 3.960 0.001 0.000 0.308 190 G C -1.031 173.541 174.900 -0.545 0.000 1.587 190 G CA -0.913 44.004 45.100 -0.305 0.000 0.978 190 G HN 0.054 nan 8.290 nan 0.000 0.685 191 S N -0.297 115.106 115.700 -0.496 0.000 2.586 191 S HA 0.818 5.288 4.470 0.001 0.000 0.274 191 S C -0.808 173.435 174.600 -0.596 0.000 1.281 191 S CA -0.532 57.434 58.200 -0.389 0.000 1.035 191 S CB 1.252 64.348 63.200 -0.174 0.000 0.962 191 S HN 0.730 nan 8.310 nan 0.000 0.512 192 Y N 0.556 120.883 120.300 0.045 0.000 2.425 192 Y HA 0.606 5.157 4.550 0.001 0.000 0.344 192 Y C 0.728 176.676 175.900 0.081 0.000 0.969 192 Y CA -0.686 57.468 58.100 0.090 0.000 1.052 192 Y CB 2.353 40.857 38.460 0.073 0.000 1.215 192 Y HN 0.960 nan 8.280 nan 0.000 0.451 193 T N -0.378 114.327 114.554 0.253 0.000 2.924 193 T HA 1.008 5.359 4.350 0.001 0.000 0.291 193 T C -0.583 174.110 174.700 -0.011 0.000 1.045 193 T CA -0.588 61.611 62.100 0.165 0.000 1.015 193 T CB 2.131 71.140 68.868 0.235 0.000 1.103 193 T HN 1.035 nan 8.240 nan 0.000 0.496 194 A N 0.801 123.584 122.820 -0.061 0.000 2.536 194 A HA 0.657 4.978 4.320 0.001 0.000 0.293 194 A C -0.213 177.379 177.584 0.012 0.000 1.119 194 A CA -0.626 51.264 52.037 -0.245 0.000 0.654 194 A CB 0.531 19.476 19.000 -0.092 0.000 1.291 194 A HN 0.685 nan 8.150 nan 0.000 0.439 195 D N 0.218 120.641 120.400 0.037 0.000 2.240 195 D HA 0.134 4.775 4.640 0.001 0.000 0.206 195 D C 0.034 176.359 176.300 0.043 0.000 0.963 195 D CA 1.285 55.340 54.000 0.091 0.000 0.863 195 D CB 0.284 41.147 40.800 0.105 0.000 0.973 195 D HN 0.330 nan 8.370 nan 0.000 0.501 196 K N 0.207 120.618 120.400 0.018 0.000 2.435 196 K HA 0.528 4.848 4.320 0.001 0.000 0.251 196 K C -1.054 175.540 176.600 -0.009 0.000 0.954 196 K CA -0.935 55.355 56.287 0.005 0.000 0.820 196 K CB 2.925 35.428 32.500 0.004 0.000 1.292 196 K HN -0.080 nan 8.250 nan 0.000 0.436 197 L N 1.730 122.943 121.223 -0.017 0.000 2.408 197 L HA 0.585 4.926 4.340 0.001 0.000 0.268 197 L C -1.414 175.437 176.870 -0.033 0.000 0.986 197 L CA -0.473 54.352 54.840 -0.025 0.000 0.820 197 L CB 1.514 43.552 42.059 -0.034 0.000 1.303 197 L HN 0.593 nan 8.230 nan 0.000 0.411 198 I N 5.266 125.817 120.570 -0.033 0.000 2.406 198 I HA 0.466 4.637 4.170 0.001 0.000 0.290 198 I C -0.943 175.161 176.117 -0.022 0.000 0.999 198 I CA -0.914 60.368 61.300 -0.030 0.000 1.124 198 I CB 2.009 39.988 38.000 -0.035 0.000 1.289 198 I HN 0.266 nan 8.210 nan 0.000 0.441 199 V N 5.061 124.960 119.914 -0.025 0.000 2.357 199 V HA 0.392 4.512 4.120 0.001 0.000 0.284 199 V C 0.025 176.144 176.094 0.042 0.000 1.018 199 V CA -0.370 61.925 62.300 -0.007 0.000 0.841 199 V CB 1.267 33.036 31.823 -0.089 0.000 0.991 199 V HN 0.872 nan 8.190 nan 0.000 0.437 200 S N 3.680 119.426 115.700 0.076 0.000 2.486 200 S HA 0.413 4.884 4.470 0.001 0.000 0.144 200 S C -0.055 174.637 174.600 0.153 0.000 1.542 200 S CA -0.594 57.674 58.200 0.114 0.000 1.262 200 S CB 0.308 63.550 63.200 0.071 0.000 1.462 200 S HN 0.573 nan 8.310 nan 0.000 0.381 201 M N 2.072 121.790 119.600 0.196 0.000 2.505 201 M HA 0.298 4.778 4.480 0.001 0.000 0.230 201 M C 1.559 178.097 176.300 0.396 0.000 1.153 201 M CA 0.426 55.882 55.300 0.260 0.000 0.997 201 M CB -0.408 32.353 32.600 0.269 0.000 1.606 201 M HN 0.896 nan 8.290 nan 0.000 0.481 202 G N 1.626 110.628 108.800 0.337 0.000 2.622 202 G HA2 -0.420 3.541 3.960 0.001 0.000 0.307 202 G HA3 -0.420 3.541 3.960 0.001 0.000 0.307 202 G C 0.903 175.992 174.900 0.316 0.000 1.226 202 G CA 0.535 45.850 45.100 0.358 0.000 0.997 202 G HN 0.500 nan 8.290 nan 0.000 0.551 203 A N -1.318 121.663 122.820 0.268 0.000 2.024 203 A HA -0.014 4.306 4.320 0.001 0.000 0.220 203 A C 2.098 179.654 177.584 -0.046 0.000 1.164 203 A CA 2.199 54.237 52.037 0.002 0.000 0.643 203 A CB -0.525 18.304 19.000 -0.285 0.000 0.806 203 A HN 0.719 nan 8.150 nan 0.000 0.451 204 W N 0.006 121.381 121.300 0.125 0.000 2.937 204 W HA -0.013 4.647 4.660 0.001 0.000 0.245 204 W C 1.527 178.107 176.519 0.102 0.000 1.306 204 W CA 0.546 57.956 57.345 0.108 0.000 1.470 204 W CB -0.638 28.889 29.460 0.112 0.000 1.132 204 W HN 0.590 nan 8.180 nan 0.000 0.675 205 N N 0.538 119.407 118.700 0.281 0.000 2.223 205 N HA -0.170 4.570 4.740 0.001 0.000 0.185 205 N C 1.934 177.523 175.510 0.131 0.000 1.016 205 N CA 1.879 55.044 53.050 0.193 0.000 0.863 205 N CB -0.215 38.362 38.487 0.149 0.000 0.983 205 N HN -0.084 nan 8.380 nan 0.000 0.429 206 S N 0.099 115.853 115.700 0.091 0.000 2.547 206 S HA 0.000 4.471 4.470 0.001 0.000 0.235 206 S C 1.352 175.982 174.600 0.050 0.000 0.980 206 S CA 0.773 59.000 58.200 0.044 0.000 0.941 206 S CB 0.089 63.287 63.200 -0.004 0.000 0.763 206 S HN 0.272 nan 8.310 nan 0.000 0.532 207 K N -0.690 119.767 120.400 0.094 0.000 2.436 207 K HA 0.357 4.678 4.320 0.001 0.000 0.198 207 K C 0.523 177.210 176.600 0.145 0.000 1.174 207 K CA 0.008 56.358 56.287 0.105 0.000 0.951 207 K CB 0.215 32.784 32.500 0.116 0.000 1.040 207 K HN 0.184 nan 8.250 nan 0.000 0.536 208 L N 0.791 122.130 121.223 0.194 0.000 2.664 208 L HA 0.196 4.536 4.340 0.001 0.000 0.233 208 L C 1.439 178.460 176.870 0.251 0.000 1.113 208 L CA 0.678 55.657 54.840 0.233 0.000 0.896 208 L CB 0.105 42.336 42.059 0.286 0.000 1.163 208 L HN 0.044 nan 8.230 nan 0.000 0.497 209 L N -0.554 120.770 121.223 0.169 0.000 2.362 209 L HA -0.119 4.221 4.340 0.001 0.000 0.219 209 L C 2.430 179.370 176.870 0.117 0.000 1.134 209 L CA 1.102 56.010 54.840 0.114 0.000 0.807 209 L CB -0.494 41.599 42.059 0.058 0.000 0.927 209 L HN 0.424 nan 8.230 nan 0.000 0.447 210 S N -0.906 114.867 115.700 0.123 0.000 2.423 210 S HA -0.121 4.349 4.470 0.001 0.000 0.231 210 S C 1.789 176.475 174.600 0.143 0.000 1.014 210 S CA 0.549 58.815 58.200 0.109 0.000 0.965 210 S CB -0.178 63.076 63.200 0.089 0.000 0.785 210 S HN 0.275 nan 8.310 nan 0.000 0.495 211 K N 0.965 121.486 120.400 0.202 0.000 2.555 211 K HA 0.258 4.578 4.320 0.001 0.000 0.193 211 K C 0.836 177.611 176.600 0.290 0.000 1.032 211 K CA 0.352 56.793 56.287 0.257 0.000 1.004 211 K CB -0.309 32.396 32.500 0.341 0.000 0.804 211 K HN 0.483 nan 8.250 nan 0.000 0.496 212 L N 0.439 121.791 121.223 0.215 0.000 3.066 212 L HA 0.173 4.514 4.340 0.001 0.000 0.265 212 L C 0.318 177.360 176.870 0.287 0.000 1.232 212 L CA -0.161 54.796 54.840 0.194 0.000 1.031 212 L CB -0.292 41.827 42.059 0.100 0.000 1.379 212 L HN 0.292 nan 8.230 nan 0.000 0.563 213 N N 0.936 119.753 118.700 0.195 0.000 2.741 213 N HA -0.194 4.546 4.740 0.001 0.000 0.250 213 N C -0.520 175.063 175.510 0.122 0.000 1.115 213 N CA 0.150 53.297 53.050 0.162 0.000 0.724 213 N CB -0.464 38.135 38.487 0.188 0.000 1.090 213 N HN 0.308 nan 8.380 nan 0.000 0.558 214 L N 0.641 121.915 121.223 0.084 0.000 2.322 214 L HA 0.380 4.720 4.340 0.001 0.000 0.281 214 L C -0.245 176.634 176.870 0.016 0.000 1.014 214 L CA -0.677 54.165 54.840 0.004 0.000 0.815 214 L CB 1.646 43.665 42.059 -0.067 0.000 1.247 214 L HN 0.002 nan 8.230 nan 0.000 0.421 215 D N 4.518 124.919 120.400 0.002 0.000 2.438 215 D HA 0.450 5.090 4.640 0.001 0.000 0.257 215 D C -0.867 175.432 176.300 -0.001 0.000 1.148 215 D CA -0.109 53.896 54.000 0.009 0.000 0.902 215 D CB 0.569 41.376 40.800 0.013 0.000 1.062 215 D HN 0.252 nan 8.370 nan 0.000 0.518 216 I N 3.606 124.176 120.570 0.001 0.000 2.418 216 I HA 0.309 4.480 4.170 0.001 0.000 0.287 216 I C -2.136 173.986 176.117 0.007 0.000 1.008 216 I CA -2.292 59.007 61.300 -0.002 0.000 1.104 216 I CB 2.224 40.217 38.000 -0.012 0.000 1.264 216 I HN 0.061 nan 8.210 nan 0.000 0.438 217 P HA 0.225 nan 4.420 nan 0.000 0.264 217 P C -1.122 176.189 177.300 0.019 0.000 1.229 217 P CA 0.316 63.423 63.100 0.012 0.000 0.780 217 P CB 0.239 31.948 31.700 0.014 0.000 0.808 218 L N 3.378 124.610 121.223 0.015 0.000 2.439 218 L HA 0.429 4.769 4.340 0.001 0.000 0.270 218 L C -0.200 176.670 176.870 0.000 0.000 0.972 218 L CA -0.776 54.079 54.840 0.025 0.000 0.836 218 L CB 2.395 44.470 42.059 0.027 0.000 1.255 218 L HN 0.168 nan 8.230 nan 0.000 0.404 219 Q N 5.249 125.059 119.800 0.016 0.000 2.341 219 Q HA 0.510 4.851 4.340 0.001 0.000 0.268 219 Q C -2.682 173.246 176.000 -0.120 0.000 1.013 219 Q CA -1.782 53.963 55.803 -0.096 0.000 0.798 219 Q CB 2.262 30.921 28.738 -0.130 0.000 1.253 219 Q HN 0.159 nan 8.270 nan 0.000 0.457 220 P HA 0.220 nan 4.420 nan 0.000 0.279 220 P C -1.427 175.680 177.300 -0.323 0.000 1.239 220 P CA -0.034 62.980 63.100 -0.142 0.000 0.789 220 P CB 0.520 32.111 31.700 -0.181 0.000 0.933 221 Y N 0.455 120.694 120.300 -0.101 0.000 2.462 221 Y HA 0.450 5.000 4.550 0.001 0.000 0.346 221 Y C 0.836 176.581 175.900 -0.258 0.000 0.976 221 Y CA -0.924 57.055 58.100 -0.202 0.000 1.044 221 Y CB 2.129 40.451 38.460 -0.230 0.000 1.230 221 Y HN 0.170 nan 8.280 nan 0.000 0.455 222 R N 3.081 123.484 120.500 -0.163 0.000 2.216 222 R HA 0.290 4.631 4.340 0.001 0.000 0.332 222 R C -1.227 174.900 176.300 -0.289 0.000 1.056 222 R CA -0.324 55.661 56.100 -0.192 0.000 0.901 222 R CB 0.433 30.620 30.300 -0.189 0.000 1.039 222 R HN 0.605 nan 8.270 nan 0.000 0.456 223 Q N 4.513 124.143 119.800 -0.283 0.000 2.309 223 Q HA 0.236 4.577 4.340 0.001 0.000 0.270 223 Q C -0.455 175.475 176.000 -0.117 0.000 1.023 223 Q CA -0.694 54.902 55.803 -0.345 0.000 0.758 223 Q CB 2.012 30.303 28.738 -0.745 0.000 1.247 223 Q HN 0.593 nan 8.270 nan 0.000 0.455 224 V N -0.113 119.793 119.914 -0.013 0.000 2.966 224 V HA 0.916 5.037 4.120 0.001 0.000 0.317 224 V C 0.153 176.372 176.094 0.208 0.000 1.070 224 V CA -0.764 61.633 62.300 0.162 0.000 1.008 224 V CB 1.754 33.723 31.823 0.244 0.000 1.070 224 V HN 0.480 nan 8.190 nan 0.000 0.457 225 V N -0.794 119.268 119.914 0.245 0.000 3.049 225 V HA 1.052 5.172 4.120 0.001 0.000 0.309 225 V C 0.007 176.102 176.094 0.001 0.000 1.148 225 V CA 0.057 62.426 62.300 0.115 0.000 0.990 225 V CB 1.242 33.078 31.823 0.023 0.000 1.039 225 V HN 1.561 nan 8.190 nan 0.000 0.430 226 G N 1.263 109.997 108.800 -0.110 0.000 2.620 226 G HA2 0.744 4.704 3.960 0.001 0.000 0.301 226 G HA3 0.744 4.704 3.960 0.001 0.000 0.301 226 G C -1.785 172.796 174.900 -0.530 0.000 1.347 226 G CA -0.711 44.131 45.100 -0.429 0.000 0.971 226 G HN 0.619 nan 8.290 nan 0.000 0.488 227 F N 0.576 120.172 119.950 -0.590 0.000 2.427 227 F HA 0.619 5.146 4.527 0.001 0.000 0.346 227 F C -0.407 175.052 175.800 -0.569 0.000 1.120 227 F CA -0.481 57.311 58.000 -0.347 0.000 1.033 227 F CB 1.843 40.708 39.000 -0.224 0.000 1.126 227 F HN 0.209 nan 8.300 nan 0.000 0.462 228 F N 0.913 120.903 119.950 0.067 0.000 2.520 228 F HA 0.352 4.880 4.527 0.001 0.000 0.322 228 F C 0.133 175.927 175.800 -0.010 0.000 1.103 228 F CA -1.278 56.727 58.000 0.009 0.000 0.926 228 F CB 1.488 40.465 39.000 -0.039 0.000 1.154 228 F HN 0.301 nan 8.300 nan 0.000 0.453 229 E N 1.806 122.098 120.200 0.154 0.000 2.417 229 E HA 0.301 4.652 4.350 0.001 0.000 0.261 229 E C -0.995 175.633 176.600 0.046 0.000 1.000 229 E CA 0.332 56.780 56.400 0.080 0.000 0.919 229 E CB 0.434 30.169 29.700 0.059 0.000 0.955 229 E HN 0.583 nan 8.360 nan 0.000 0.455 230 S N 3.091 118.799 115.700 0.014 0.000 2.667 230 S HA 0.252 4.722 4.470 0.001 0.000 0.292 230 S C -1.108 173.529 174.600 0.061 0.000 1.126 230 S CA -1.024 57.148 58.200 -0.047 0.000 0.881 230 S CB 1.113 64.184 63.200 -0.215 0.000 1.132 230 S HN 0.609 nan 8.310 nan 0.000 0.492 231 D N 1.441 121.935 120.400 0.156 0.000 2.348 231 D HA 0.099 4.739 4.640 0.001 0.000 0.259 231 D C 0.886 177.294 176.300 0.179 0.000 1.296 231 D CA 0.040 54.142 54.000 0.170 0.000 0.931 231 D CB 0.390 41.304 40.800 0.189 0.000 1.067 231 D HN 0.350 nan 8.370 nan 0.000 0.503 232 E N 1.711 121.972 120.200 0.102 0.000 2.204 232 E HA -0.161 4.189 4.350 0.001 0.000 0.195 232 E C 1.731 178.362 176.600 0.052 0.000 0.990 232 E CA 0.824 57.272 56.400 0.080 0.000 0.821 232 E CB -0.168 29.569 29.700 0.063 0.000 0.750 232 E HN 0.610 nan 8.360 nan 0.000 0.477 233 S N -0.083 115.638 115.700 0.035 0.000 2.547 233 S HA -0.021 4.449 4.470 0.001 0.000 0.235 233 S C 1.571 176.157 174.600 -0.024 0.000 0.980 233 S CA 0.706 58.914 58.200 0.013 0.000 0.941 233 S CB 0.117 63.322 63.200 0.008 0.000 0.763 233 S HN 0.153 nan 8.310 nan 0.000 0.532 234 K N -0.837 119.514 120.400 -0.081 0.000 2.424 234 K HA 0.238 4.559 4.320 0.001 0.000 0.200 234 K C 0.487 176.845 176.600 -0.403 0.000 1.279 234 K CA 0.329 56.454 56.287 -0.271 0.000 0.918 234 K CB 0.145 32.323 32.500 -0.536 0.000 1.287 234 K HN 0.403 nan 8.250 nan 0.000 0.502 235 Y N 1.143 121.323 120.300 -0.201 0.000 2.468 235 Y HA 0.232 4.782 4.550 0.001 0.000 0.268 235 Y C 0.820 176.620 175.900 -0.167 0.000 1.177 235 Y CA -0.361 57.443 58.100 -0.493 0.000 1.265 235 Y CB 0.753 38.829 38.460 -0.639 0.000 1.103 235 Y HN -0.129 nan 8.280 nan 0.000 0.522 236 S N 0.795 116.542 115.700 0.077 0.000 2.565 236 S HA -0.006 4.465 4.470 0.001 0.000 0.276 236 S C 1.362 176.027 174.600 0.108 0.000 1.326 236 S CA -0.383 57.861 58.200 0.075 0.000 1.045 236 S CB 0.595 63.842 63.200 0.077 0.000 0.918 236 S HN 0.550 nan 8.310 nan 0.000 0.505 237 N N 3.192 121.910 118.700 0.031 0.000 2.223 237 N HA -0.136 4.605 4.740 0.001 0.000 0.185 237 N C 0.863 176.463 175.510 0.151 0.000 1.016 237 N CA 1.911 55.008 53.050 0.078 0.000 0.863 237 N CB -0.165 38.363 38.487 0.069 0.000 0.983 237 N HN 0.635 nan 8.380 nan 0.000 0.429 238 D N -0.249 120.232 120.400 0.135 0.000 2.218 238 D HA -0.124 4.517 4.640 0.001 0.000 0.204 238 D C 0.943 177.313 176.300 0.116 0.000 0.976 238 D CA 0.691 54.766 54.000 0.125 0.000 0.853 238 D CB -0.061 40.802 40.800 0.106 0.000 0.939 238 D HN 0.385 nan 8.370 nan 0.000 0.481 239 I N 0.737 121.381 120.570 0.123 0.000 3.889 239 I HA 0.001 4.171 4.170 0.001 0.000 0.332 239 I C -0.594 175.619 176.117 0.159 0.000 1.493 239 I CA 0.018 61.388 61.300 0.116 0.000 1.158 239 I CB -0.247 37.808 38.000 0.091 0.000 1.117 239 I HN -0.214 nan 8.210 nan 0.000 0.411 240 D N 0.276 120.785 120.400 0.182 0.000 2.870 240 D HA -0.309 4.331 4.640 0.001 0.000 0.228 240 D C 0.131 176.591 176.300 0.268 0.000 1.147 240 D CA 0.684 54.815 54.000 0.218 0.000 0.757 240 D CB -1.756 39.162 40.800 0.197 0.000 1.091 240 D HN 0.342 nan 8.370 nan 0.000 0.429 241 F N 1.551 121.577 119.950 0.127 0.000 2.495 241 F HA 0.277 4.805 4.527 0.001 0.000 0.365 241 F C -1.647 174.186 175.800 0.056 0.000 1.090 241 F CA -1.181 56.871 58.000 0.087 0.000 1.235 241 F CB 0.817 39.852 39.000 0.059 0.000 1.119 241 F HN -0.153 nan 8.300 nan 0.000 0.562 242 P HA 0.263 nan 4.420 nan 0.000 0.278 242 P C -0.502 176.779 177.300 -0.032 0.000 1.266 242 P CA -0.386 62.591 63.100 -0.205 0.000 0.807 242 P CB 1.069 32.564 31.700 -0.343 0.000 1.094 243 G N 0.110 108.924 108.800 0.024 0.000 2.572 243 G HA2 0.551 4.512 3.960 0.001 0.000 0.261 243 G HA3 0.551 4.512 3.960 0.001 0.000 0.261 243 G C -0.923 173.955 174.900 -0.036 0.000 1.197 243 G CA -0.444 44.606 45.100 -0.084 0.000 0.870 243 G HN 0.572 nan 8.290 nan 0.000 0.548 244 F N -1.956 117.818 119.950 -0.292 0.000 2.693 244 F HA 0.759 5.286 4.527 0.001 0.000 0.309 244 F C -0.849 174.803 175.800 -0.247 0.000 1.129 244 F CA -1.761 56.084 58.000 -0.259 0.000 0.948 244 F CB 2.172 41.020 39.000 -0.253 0.000 1.315 244 F HN 0.569 nan 8.300 nan 0.000 0.447 245 M N 4.052 123.625 119.600 -0.044 0.000 2.234 245 M HA 0.647 5.128 4.480 0.001 0.000 0.267 245 M C -2.056 174.221 176.300 -0.038 0.000 1.022 245 M CA -0.551 54.691 55.300 -0.096 0.000 0.993 245 M CB 1.802 34.338 32.600 -0.106 0.000 1.836 245 M HN 0.982 nan 8.290 nan 0.000 0.479 246 V N 0.852 120.684 119.914 -0.137 0.000 3.040 246 V HA 0.751 4.872 4.120 0.001 0.000 0.312 246 V C -1.309 174.748 176.094 -0.061 0.000 1.115 246 V CA -0.627 61.545 62.300 -0.213 0.000 0.998 246 V CB 2.127 33.474 31.823 -0.794 0.000 1.042 246 V HN 0.918 nan 8.190 nan 0.000 0.433 247 E N 1.393 121.620 120.200 0.045 0.000 2.165 247 E HA 0.679 5.029 4.350 0.001 0.000 0.266 247 E C -0.844 175.848 176.600 0.154 0.000 0.889 247 E CA -0.701 55.756 56.400 0.095 0.000 0.756 247 E CB 2.049 31.807 29.700 0.098 0.000 1.131 247 E HN 1.052 nan 8.360 nan 0.000 0.411 248 V N 1.422 121.481 119.914 0.241 0.000 3.166 248 V HA 0.548 4.668 4.120 0.001 0.000 0.317 248 V C -2.131 174.121 176.094 0.263 0.000 1.136 248 V CA -1.909 60.566 62.300 0.292 0.000 1.035 248 V CB 1.066 33.105 31.823 0.361 0.000 1.110 248 V HN 0.565 nan 8.190 nan 0.000 0.450 249 P HA -0.134 nan 4.420 nan 0.000 0.218 249 P C 0.811 178.228 177.300 0.196 0.000 1.154 249 P CA 1.765 64.985 63.100 0.199 0.000 0.872 249 P CB -0.015 31.802 31.700 0.196 0.000 0.790 250 N N -0.853 118.002 118.700 0.258 0.000 2.295 250 N HA 0.232 4.972 4.740 0.001 0.000 0.221 250 N C 0.886 176.593 175.510 0.328 0.000 1.129 250 N CA 0.762 53.966 53.050 0.258 0.000 0.836 250 N CB 0.785 39.417 38.487 0.243 0.000 1.040 250 N HN 0.170 nan 8.380 nan 0.000 0.494 251 G N 0.279 109.255 108.800 0.293 0.000 2.334 251 G HA2 0.010 3.970 3.960 0.001 0.000 0.315 251 G HA3 0.010 3.970 3.960 0.001 0.000 0.315 251 G C -1.536 173.467 174.900 0.172 0.000 1.284 251 G CA -0.944 44.288 45.100 0.219 0.000 0.985 251 G HN 0.050 nan 8.290 nan 0.000 0.504 252 I N 0.591 121.155 120.570 -0.011 0.000 2.377 252 I HA 0.576 4.747 4.170 0.001 0.000 0.293 252 I C -0.681 175.331 176.117 -0.175 0.000 0.987 252 I CA -0.711 60.547 61.300 -0.070 0.000 1.185 252 I CB 1.554 39.439 38.000 -0.193 0.000 1.341 252 I HN 0.486 nan 8.210 nan 0.000 0.455 253 Y N 5.144 125.347 120.300 -0.161 0.000 2.536 253 Y HA 0.552 5.102 4.550 0.001 0.000 0.347 253 Y C -0.593 175.089 175.900 -0.362 0.000 1.000 253 Y CA -0.897 56.988 58.100 -0.358 0.000 1.051 253 Y CB 1.991 39.919 38.460 -0.886 0.000 1.259 253 Y HN 0.438 nan 8.280 nan 0.000 0.468 254 Y N -0.854 119.286 120.300 -0.268 0.000 2.576 254 Y HA 1.020 5.570 4.550 0.001 0.000 0.346 254 Y C -0.370 175.000 175.900 -0.883 0.000 1.018 254 Y CA -1.596 56.154 58.100 -0.583 0.000 1.050 254 Y CB 1.862 40.024 38.460 -0.497 0.000 1.280 254 Y HN 0.721 nan 8.280 nan 0.000 0.474 255 G N 0.855 108.691 108.800 -1.608 0.000 2.649 255 G HA2 0.662 4.622 3.960 0.001 0.000 0.290 255 G HA3 0.662 4.622 3.960 0.001 0.000 0.290 255 G C -2.403 171.764 174.900 -1.222 0.000 1.426 255 G CA -1.137 43.101 45.100 -1.437 0.000 0.794 255 G HN 0.558 nan 8.290 nan 0.000 0.483 256 F N 0.596 120.414 119.950 -0.219 0.000 2.576 256 F HA 0.596 5.124 4.527 0.001 0.000 0.313 256 F C -1.971 173.873 175.800 0.073 0.000 1.078 256 F CA -1.894 56.094 58.000 -0.020 0.000 0.921 256 F CB 2.998 42.012 39.000 0.023 0.000 1.232 256 F HN 0.240 nan 8.300 nan 0.000 0.459 257 P HA 0.020 nan 4.420 nan 0.000 0.272 257 P C -0.490 176.637 177.300 -0.289 0.000 1.240 257 P CA -0.284 62.860 63.100 0.075 0.000 0.791 257 P CB 1.252 32.992 31.700 0.065 0.000 0.978 258 S N 0.675 116.288 115.700 -0.145 0.000 2.505 258 S HA 0.295 4.766 4.470 0.001 0.000 0.276 258 S C -0.780 173.717 174.600 -0.171 0.000 1.274 258 S CA -0.468 57.686 58.200 -0.077 0.000 1.053 258 S CB -1.145 62.076 63.200 0.035 0.000 0.919 258 S HN 0.195 nan 8.310 nan 0.000 0.490 259 F N 3.109 123.174 119.950 0.193 0.000 2.404 259 F HA 0.490 5.018 4.527 0.001 0.000 0.354 259 F C 1.481 177.347 175.800 0.110 0.000 1.122 259 F CA -0.156 57.944 58.000 0.167 0.000 1.080 259 F CB 1.327 40.455 39.000 0.213 0.000 1.131 259 F HN 0.857 nan 8.300 nan 0.000 0.471 260 G N 2.237 111.188 108.800 0.250 0.000 2.341 260 G HA2 -0.033 3.927 3.960 0.001 0.000 0.292 260 G HA3 -0.033 3.927 3.960 0.001 0.000 0.292 260 G C 1.045 176.011 174.900 0.110 0.000 1.021 260 G CA 0.511 45.700 45.100 0.147 0.000 0.905 260 G HN 1.743 nan 8.290 nan 0.000 0.508 261 G N -2.183 106.682 108.800 0.108 0.000 2.179 261 G HA2 -0.182 3.779 3.960 0.001 0.000 0.257 261 G HA3 -0.182 3.779 3.960 0.001 0.000 0.257 261 G C 2.039 176.987 174.900 0.081 0.000 1.010 261 G CA 1.662 46.811 45.100 0.081 0.000 0.736 261 G HN 2.322 nan 8.290 nan 0.000 0.513 262 C N -0.794 118.577 119.300 0.118 0.000 2.456 262 C HA 0.545 5.005 4.460 0.001 0.000 0.279 262 C C 1.759 176.846 174.990 0.161 0.000 1.427 262 C CA 0.320 59.400 59.018 0.104 0.000 1.778 262 C CB -1.162 26.667 27.740 0.148 0.000 1.842 262 C HN 2.476 nan 8.230 nan 0.000 0.531 263 G N 0.180 109.080 108.800 0.167 0.000 2.650 263 G HA2 0.048 4.009 3.960 0.001 0.000 0.686 263 G HA3 0.048 4.009 3.960 0.001 0.000 0.686 263 G C -0.849 174.164 174.900 0.189 0.000 1.205 263 G CA -0.222 44.977 45.100 0.164 0.000 0.781 263 G HN 1.101 nan 8.290 nan 0.000 0.648 264 L N 0.683 121.963 121.223 0.095 0.000 2.456 264 L HA 0.622 4.962 4.340 0.001 0.000 0.272 264 L C 0.741 177.674 176.870 0.105 0.000 1.189 264 L CA -0.228 54.658 54.840 0.077 0.000 0.846 264 L CB 0.472 42.492 42.059 -0.065 0.000 1.111 264 L HN 0.731 nan 8.230 nan 0.000 0.475 265 K N 5.060 125.478 120.400 0.030 0.000 2.244 265 K HA 0.558 4.878 4.320 0.001 0.000 0.260 265 K C -1.628 174.984 176.600 0.020 0.000 0.951 265 K CA -0.772 55.373 56.287 -0.237 0.000 0.826 265 K CB 1.579 33.676 32.500 -0.671 0.000 1.108 265 K HN 0.577 nan 8.250 nan 0.000 0.433 266 L N 2.181 123.412 121.223 0.013 0.000 2.388 266 L HA 0.755 5.096 4.340 0.001 0.000 0.264 266 L C -1.027 175.746 176.870 -0.162 0.000 0.998 266 L CA -0.121 54.696 54.840 -0.038 0.000 0.817 266 L CB 2.377 44.494 42.059 0.097 0.000 1.338 266 L HN 0.766 nan 8.230 nan 0.000 0.414 267 G N 1.293 109.733 108.800 -0.599 0.000 2.667 267 G HA2 0.405 4.366 3.960 0.001 0.000 0.298 267 G HA3 0.405 4.366 3.960 0.001 0.000 0.298 267 G C -2.397 172.102 174.900 -0.668 0.000 1.377 267 G CA -0.382 44.279 45.100 -0.731 0.000 0.964 267 G HN 0.429 nan 8.290 nan 0.000 0.493 268 Y N 1.629 121.712 120.300 -0.363 0.000 2.385 268 Y HA 0.380 4.931 4.550 0.001 0.000 0.341 268 Y C 1.071 176.868 175.900 -0.171 0.000 0.965 268 Y CA -1.181 56.680 58.100 -0.398 0.000 1.180 268 Y CB 1.134 39.470 38.460 -0.206 0.000 1.139 268 Y HN 0.779 nan 8.280 nan 0.000 0.502 269 H N 2.385 121.386 119.070 -0.115 0.000 2.372 269 H HA -0.043 4.514 4.556 0.001 0.000 0.301 269 H C 1.739 176.950 175.328 -0.194 0.000 1.065 269 H CA 2.375 58.446 56.048 0.038 0.000 1.364 269 H CB 0.381 30.207 29.762 0.107 0.000 1.406 269 H HN 0.630 nan 8.280 nan 0.000 0.521 270 T N -2.210 112.077 114.554 -0.444 0.000 3.118 270 T HA 0.002 4.352 4.350 0.001 0.000 0.260 270 T C 0.268 174.644 174.700 -0.540 0.000 1.139 270 T CA 0.048 61.857 62.100 -0.485 0.000 1.085 270 T CB -0.344 68.340 68.868 -0.306 0.000 0.934 270 T HN 0.174 nan 8.240 nan 0.000 0.518 271 F N 0.823 120.202 119.950 -0.950 0.000 2.551 271 F HA 0.714 5.241 4.527 0.001 0.000 0.316 271 F C -0.227 175.266 175.800 -0.511 0.000 1.089 271 F CA -0.733 56.836 58.000 -0.718 0.000 0.915 271 F CB 1.815 40.322 39.000 -0.822 0.000 1.186 271 F HN 0.212 nan 8.300 nan 0.000 0.456 272 G N 3.771 111.600 108.800 -1.618 0.000 2.616 272 G HA2 0.434 4.395 3.960 0.001 0.000 0.294 272 G HA3 0.434 4.395 3.960 0.001 0.000 0.294 272 G C -2.218 172.144 174.900 -0.898 0.000 1.489 272 G CA -0.979 43.403 45.100 -1.197 0.000 0.836 272 G HN 0.610 nan 8.290 nan 0.000 0.527 273 Q N 0.849 120.245 119.800 -0.674 0.000 2.314 273 Q HA 0.364 4.704 4.340 0.001 0.000 0.258 273 Q C 0.177 175.995 176.000 -0.304 0.000 0.954 273 Q CA 0.135 55.681 55.803 -0.429 0.000 0.890 273 Q CB 1.151 29.605 28.738 -0.473 0.000 1.210 273 Q HN 0.409 nan 8.270 nan 0.000 0.410 274 K N 2.697 122.918 120.400 -0.299 0.000 2.379 274 K HA 0.317 4.637 4.320 0.001 0.000 0.284 274 K C -0.295 176.131 176.600 -0.289 0.000 1.044 274 K CA -0.096 55.924 56.287 -0.446 0.000 0.974 274 K CB 0.124 32.395 32.500 -0.382 0.000 0.962 274 K HN 0.516 nan 8.250 nan 0.000 0.474 275 I N -1.814 118.581 120.570 -0.292 0.000 3.466 275 I HA 0.453 4.623 4.170 0.001 0.000 0.311 275 I C -1.052 174.951 176.117 -0.189 0.000 1.155 275 I CA -0.908 60.280 61.300 -0.188 0.000 0.959 275 I CB 1.590 39.503 38.000 -0.145 0.000 1.332 275 I HN 0.345 nan 8.210 nan 0.000 0.483 276 D N 1.629 121.939 120.400 -0.151 0.000 2.505 276 D HA 0.402 5.043 4.640 0.001 0.000 0.249 276 D C -2.113 174.060 176.300 -0.213 0.000 1.082 276 D CA -2.024 51.876 54.000 -0.167 0.000 0.839 276 D CB 2.884 43.624 40.800 -0.099 0.000 1.317 276 D HN 0.424 nan 8.370 nan 0.000 0.497 277 P HA -0.112 nan 4.420 nan 0.000 0.222 277 P C 0.364 177.529 177.300 -0.225 0.000 1.142 277 P CA 0.895 63.631 63.100 -0.606 0.000 0.788 277 P CB 0.594 31.333 31.700 -1.602 0.000 0.767 278 D N -0.924 119.443 120.400 -0.055 0.000 2.354 278 D HA 0.002 4.643 4.640 0.001 0.000 0.209 278 D C 1.493 177.848 176.300 0.092 0.000 1.015 278 D CA 1.200 55.291 54.000 0.152 0.000 0.867 278 D CB 0.097 41.011 40.800 0.191 0.000 0.933 278 D HN 0.336 nan 8.370 nan 0.000 0.520 279 T N -2.185 112.385 114.554 0.027 0.000 3.058 279 T HA 0.239 4.590 4.350 0.001 0.000 0.278 279 T C 0.799 175.509 174.700 0.018 0.000 0.974 279 T CA -0.426 61.690 62.100 0.027 0.000 0.893 279 T CB 0.259 69.136 68.868 0.015 0.000 1.138 279 T HN 0.004 nan 8.240 nan 0.000 0.529 280 I N 2.525 123.096 120.570 0.002 0.000 2.752 280 I HA 0.197 4.368 4.170 0.001 0.000 0.287 280 I C 0.065 176.208 176.117 0.043 0.000 1.188 280 I CA -0.251 61.055 61.300 0.010 0.000 1.427 280 I CB 0.609 38.594 38.000 -0.024 0.000 1.365 280 I HN 0.267 nan 8.210 nan 0.000 0.585 281 N N 6.051 124.794 118.700 0.072 0.000 2.420 281 N HA 0.219 4.959 4.740 0.001 0.000 0.249 281 N C 0.066 175.627 175.510 0.086 0.000 1.033 281 N CA -0.608 52.482 53.050 0.067 0.000 0.944 281 N CB 0.549 39.066 38.487 0.049 0.000 1.113 281 N HN 0.548 nan 8.380 nan 0.000 0.502 282 R N 1.933 122.475 120.500 0.070 0.000 2.449 282 R HA 0.025 4.366 4.340 0.001 0.000 0.262 282 R C -0.254 176.110 176.300 0.106 0.000 1.006 282 R CA 0.112 56.266 56.100 0.089 0.000 1.104 282 R CB 0.041 30.380 30.300 0.064 0.000 1.206 282 R HN 0.627 nan 8.270 nan 0.000 0.538 283 E N 1.140 121.396 120.200 0.093 0.000 2.174 283 E HA 0.062 4.413 4.350 0.001 0.000 0.282 283 E C -1.147 175.541 176.600 0.148 0.000 0.992 283 E CA -0.653 55.812 56.400 0.107 0.000 0.803 283 E CB 0.669 30.402 29.700 0.055 0.000 1.090 283 E HN -0.039 nan 8.360 nan 0.000 0.396 284 F N 4.180 124.167 119.950 0.061 0.000 2.495 284 F HA 0.382 4.910 4.527 0.001 0.000 0.365 284 F C 1.185 177.026 175.800 0.068 0.000 1.090 284 F CA 1.416 59.462 58.000 0.078 0.000 1.235 284 F CB 0.840 39.878 39.000 0.064 0.000 1.119 284 F HN 0.715 nan 8.300 nan 0.000 0.562 285 G N 3.336 111.875 108.800 -0.434 0.000 2.201 285 G HA2 -0.277 3.684 3.960 0.001 0.000 0.212 285 G HA3 -0.277 3.684 3.960 0.001 0.000 0.212 285 G C 0.762 175.600 174.900 -0.103 0.000 0.994 285 G CA 0.272 45.253 45.100 -0.199 0.000 0.644 285 G HN 1.429 nan 8.290 nan 0.000 0.508 286 V N -2.472 117.370 119.914 -0.120 0.000 2.759 286 V HA 0.303 4.423 4.120 0.001 0.000 0.256 286 V C 1.116 177.023 176.094 -0.311 0.000 1.080 286 V CA 1.048 63.218 62.300 -0.217 0.000 1.101 286 V CB -0.735 30.900 31.823 -0.313 0.000 0.698 286 V HN 0.413 nan 8.190 nan 0.000 0.477 287 Y N 1.183 121.434 120.300 -0.081 0.000 2.352 287 Y HA 0.538 5.089 4.550 0.001 0.000 0.339 287 Y C -1.225 174.644 175.900 -0.052 0.000 0.992 287 Y CA -2.384 55.690 58.100 -0.043 0.000 1.100 287 Y CB 1.673 40.120 38.460 -0.020 0.000 1.192 287 Y HN -0.096 nan 8.280 nan 0.000 0.458 288 P HA -0.164 nan 4.420 nan 0.000 0.219 288 P C 0.364 177.712 177.300 0.080 0.000 1.146 288 P CA 1.490 64.634 63.100 0.075 0.000 0.808 288 P CB 0.509 32.246 31.700 0.063 0.000 0.779 289 E N 0.135 120.404 120.200 0.115 0.000 2.153 289 E HA -0.160 4.190 4.350 0.001 0.000 0.194 289 E C 1.740 178.409 176.600 0.114 0.000 0.988 289 E CA 1.063 57.530 56.400 0.111 0.000 0.811 289 E CB -0.784 29.004 29.700 0.145 0.000 0.746 289 E HN 0.249 nan 8.360 nan 0.000 0.466 290 D N 0.565 120.982 120.400 0.028 0.000 2.160 290 D HA -0.240 4.401 4.640 0.001 0.000 0.189 290 D C 1.865 178.166 176.300 0.000 0.000 1.003 290 D CA 1.598 55.495 54.000 -0.170 0.000 0.846 290 D CB -0.152 40.229 40.800 -0.698 0.000 0.949 290 D HN 0.325 nan 8.370 nan 0.000 0.446 291 E N -0.160 120.080 120.200 0.066 0.000 2.166 291 E HA -0.078 4.273 4.350 0.001 0.000 0.192 291 E C 2.039 178.785 176.600 0.243 0.000 0.967 291 E CA 0.776 57.373 56.400 0.328 0.000 0.840 291 E CB 0.165 30.077 29.700 0.353 0.000 0.795 291 E HN 0.221 nan 8.360 nan 0.000 0.470 292 S N 0.515 116.301 115.700 0.143 0.000 2.368 292 S HA -0.185 4.285 4.470 0.001 0.000 0.225 292 S C 1.684 176.329 174.600 0.074 0.000 1.030 292 S CA 1.529 59.784 58.200 0.093 0.000 0.999 292 S CB -0.719 62.517 63.200 0.059 0.000 0.844 292 S HN 0.307 nan 8.310 nan 0.000 0.459 293 N N 1.363 120.116 118.700 0.088 0.000 2.166 293 N HA 0.029 4.769 4.740 0.001 0.000 0.186 293 N C 1.756 177.310 175.510 0.074 0.000 1.019 293 N CA 1.449 54.523 53.050 0.041 0.000 0.856 293 N CB -0.350 38.191 38.487 0.091 0.000 0.993 293 N HN 0.390 nan 8.380 nan 0.000 0.426 294 L N 0.578 121.893 121.223 0.152 0.000 2.044 294 L HA -0.074 4.266 4.340 0.001 0.000 0.205 294 L C 2.331 179.196 176.870 -0.010 0.000 1.075 294 L CA 1.022 55.947 54.840 0.142 0.000 0.747 294 L CB -0.348 41.895 42.059 0.306 0.000 0.903 294 L HN 0.108 nan 8.230 nan 0.000 0.435 295 R N 0.150 120.627 120.500 -0.039 0.000 2.120 295 R HA -0.113 4.227 4.340 0.001 0.000 0.234 295 R C 2.394 178.635 176.300 -0.099 0.000 1.123 295 R CA 1.143 57.160 56.100 -0.138 0.000 0.975 295 R CB -0.431 29.833 30.300 -0.060 0.000 0.866 295 R HN 0.360 nan 8.270 nan 0.000 0.446 296 A N 0.679 123.471 122.820 -0.046 0.000 1.933 296 A HA -0.193 4.128 4.320 0.001 0.000 0.218 296 A C 1.892 179.423 177.584 -0.089 0.000 1.175 296 A CA 1.070 53.071 52.037 -0.060 0.000 0.628 296 A CB -0.496 18.487 19.000 -0.029 0.000 0.814 296 A HN 0.378 nan 8.150 nan 0.000 0.444 297 F N 0.447 120.251 119.950 -0.243 0.000 2.128 297 F HA -0.030 4.497 4.527 0.001 0.000 0.295 297 F C 1.886 177.601 175.800 -0.142 0.000 1.100 297 F CA 1.481 59.306 58.000 -0.291 0.000 1.260 297 F CB -0.244 38.327 39.000 -0.714 0.000 1.009 297 F HN 0.124 nan 8.300 nan 0.000 0.476 298 L N 0.703 121.865 121.223 -0.103 0.000 2.012 298 L HA -0.234 4.106 4.340 0.001 0.000 0.210 298 L C 2.569 179.277 176.870 -0.270 0.000 1.073 298 L CA 2.046 56.765 54.840 -0.203 0.000 0.748 298 L CB -1.190 40.706 42.059 -0.271 0.000 0.891 298 L HN 0.309 nan 8.230 nan 0.000 0.431 299 E N 0.217 120.271 120.200 -0.244 0.000 2.204 299 E HA -0.290 4.061 4.350 0.001 0.000 0.195 299 E C 1.872 178.293 176.600 -0.297 0.000 0.990 299 E CA 1.486 57.751 56.400 -0.226 0.000 0.821 299 E CB -0.158 29.436 29.700 -0.176 0.000 0.750 299 E HN 0.473 nan 8.360 nan 0.000 0.477 300 E N 0.264 120.208 120.200 -0.427 0.000 2.102 300 E HA -0.069 4.282 4.350 0.001 0.000 0.190 300 E C 1.094 177.191 176.600 -0.840 0.000 0.971 300 E CA 0.976 56.981 56.400 -0.659 0.000 0.821 300 E CB -0.079 29.107 29.700 -0.856 0.000 0.777 300 E HN 0.439 nan 8.360 nan 0.000 0.460 301 Y N -0.989 118.982 120.300 -0.550 0.000 2.498 301 Y HA 0.414 4.965 4.550 0.001 0.000 0.259 301 Y C 0.627 176.346 175.900 -0.302 0.000 1.086 301 Y CA 0.219 58.012 58.100 -0.512 0.000 1.287 301 Y CB 0.680 38.657 38.460 -0.806 0.000 1.146 301 Y HN -0.080 nan 8.280 nan 0.000 0.523 302 M N 1.287 120.802 119.600 -0.142 0.000 3.600 302 M HA 0.221 4.702 4.480 0.001 0.000 0.397 302 M C -2.235 174.018 176.300 -0.077 0.000 1.860 302 M CA -1.082 54.229 55.300 0.018 0.000 0.514 302 M CB 1.493 34.140 32.600 0.078 0.000 1.473 302 M HN -0.190 nan 8.290 nan 0.000 0.485 303 P HA -0.153 nan 4.420 nan 0.000 0.217 303 P C 1.302 178.561 177.300 -0.067 0.000 1.148 303 P CA 1.748 64.788 63.100 -0.100 0.000 0.828 303 P CB 0.080 31.724 31.700 -0.094 0.000 0.783 304 G N -0.293 108.541 108.800 0.056 0.000 2.679 304 G HA2 0.040 4.001 3.960 0.001 0.000 0.212 304 G HA3 0.040 4.001 3.960 0.001 0.000 0.212 304 G C 1.353 176.156 174.900 -0.162 0.000 1.137 304 G CA 0.591 45.761 45.100 0.117 0.000 0.787 304 G HN 0.436 nan 8.290 nan 0.000 0.534 305 A N -0.184 122.313 122.820 -0.539 0.000 2.503 305 A HA 0.299 4.620 4.320 0.001 0.000 0.263 305 A C 1.078 178.445 177.584 -0.361 0.000 1.258 305 A CA -0.377 51.242 52.037 -0.696 0.000 0.936 305 A CB -0.250 18.039 19.000 -1.186 0.000 1.070 305 A HN 0.342 nan 8.150 nan 0.000 0.522 306 N N 0.618 119.158 118.700 -0.268 0.000 2.597 306 N HA 0.206 4.947 4.740 0.001 0.000 0.269 306 N C 0.774 176.234 175.510 -0.083 0.000 1.204 306 N CA 0.045 52.947 53.050 -0.246 0.000 0.947 306 N CB 0.012 38.375 38.487 -0.207 0.000 1.258 306 N HN 0.434 nan 8.380 nan 0.000 0.508 307 G N -0.034 108.770 108.800 0.007 0.000 2.509 307 G HA2 0.031 3.992 3.960 0.001 0.000 0.269 307 G HA3 0.031 3.992 3.960 0.001 0.000 0.269 307 G C -0.377 174.634 174.900 0.185 0.000 1.416 307 G CA -0.432 44.715 45.100 0.079 0.000 1.052 307 G HN 0.374 nan 8.290 nan 0.000 0.542 308 E N -0.867 119.409 120.200 0.127 0.000 2.414 308 E HA 0.094 4.444 4.350 0.001 0.000 0.263 308 E C -0.341 176.319 176.600 0.100 0.000 1.000 308 E CA -0.560 55.907 56.400 0.113 0.000 0.914 308 E CB 0.626 30.359 29.700 0.055 0.000 0.948 308 E HN 0.227 nan 8.360 nan 0.000 0.444 309 L N 5.204 126.455 121.223 0.048 0.000 2.500 309 L HA 0.027 4.367 4.340 0.001 0.000 0.272 309 L C 0.448 177.218 176.870 -0.167 0.000 1.149 309 L CA 0.820 55.544 54.840 -0.194 0.000 0.897 309 L CB 0.386 42.346 42.059 -0.166 0.000 1.178 309 L HN 0.562 nan 8.230 nan 0.000 0.473 310 K N 4.384 124.665 120.400 -0.198 0.000 2.242 310 K HA 0.182 4.503 4.320 0.001 0.000 0.200 310 K C 0.367 176.855 176.600 -0.185 0.000 1.050 310 K CA 0.288 56.493 56.287 -0.135 0.000 0.981 310 K CB 0.371 32.822 32.500 -0.083 0.000 0.795 310 K HN 0.606 nan 8.250 nan 0.000 0.477 311 R N -0.320 120.041 120.500 -0.231 0.000 2.664 311 R HA 0.352 4.693 4.340 0.001 0.000 0.266 311 R C -1.789 174.336 176.300 -0.291 0.000 1.046 311 R CA -0.578 55.375 56.100 -0.245 0.000 0.885 311 R CB 1.750 31.824 30.300 -0.378 0.000 1.254 311 R HN 0.145 nan 8.270 nan 0.000 0.465 312 G N 0.618 109.206 108.800 -0.353 0.000 2.619 312 G HA2 0.786 4.746 3.960 0.001 0.000 0.296 312 G HA3 0.786 4.746 3.960 0.001 0.000 0.296 312 G C -1.774 173.065 174.900 -0.101 0.000 1.334 312 G CA -0.283 44.447 45.100 -0.616 0.000 0.934 312 G HN 0.694 nan 8.290 nan 0.000 0.476 313 A N -0.085 122.779 122.820 0.073 0.000 2.515 313 A HA 0.787 5.107 4.320 0.001 0.000 0.298 313 A C -1.339 176.398 177.584 0.255 0.000 1.059 313 A CA -0.554 51.598 52.037 0.191 0.000 0.698 313 A CB 2.045 21.136 19.000 0.153 0.000 1.289 313 A HN 1.306 nan 8.150 nan 0.000 0.404 314 V N 0.940 121.013 119.914 0.265 0.000 2.409 314 V HA 0.590 4.710 4.120 0.001 0.000 0.291 314 V C -0.028 176.189 176.094 0.204 0.000 1.020 314 V CA -0.473 61.951 62.300 0.206 0.000 0.848 314 V CB 0.724 32.660 31.823 0.189 0.000 0.990 314 V HN 1.270 nan 8.190 nan 0.000 0.430 315 C N 6.349 125.667 119.300 0.031 0.000 3.161 315 C HA 0.870 5.331 4.460 0.001 0.000 0.330 315 C C -0.718 174.265 174.990 -0.012 0.000 1.396 315 C CA -0.662 58.345 59.018 -0.020 0.000 1.536 315 C CB 2.022 29.566 27.740 -0.327 0.000 1.978 315 C HN 0.880 nan 8.230 nan 0.000 0.454 316 M N 2.457 122.086 119.600 0.048 0.000 2.530 316 M HA 0.517 4.998 4.480 0.001 0.000 0.307 316 M C -1.612 174.839 176.300 0.251 0.000 1.161 316 M CA -0.387 54.949 55.300 0.060 0.000 0.903 316 M CB 1.993 34.611 32.600 0.029 0.000 1.711 316 M HN 0.583 nan 8.290 nan 0.000 0.451 317 Y N 0.209 120.551 120.300 0.070 0.000 2.487 317 Y HA 0.587 5.137 4.550 0.001 0.000 0.337 317 Y C 0.056 176.040 175.900 0.139 0.000 1.076 317 Y CA -1.584 56.577 58.100 0.102 0.000 1.115 317 Y CB 2.220 40.710 38.460 0.051 0.000 1.235 317 Y HN 0.500 nan 8.280 nan 0.000 0.468 318 T N 3.681 118.414 114.554 0.299 0.000 2.963 318 T HA 0.345 4.696 4.350 0.001 0.000 0.328 318 T C -0.433 174.385 174.700 0.196 0.000 1.048 318 T CA -0.895 61.333 62.100 0.213 0.000 1.033 318 T CB 0.224 69.188 68.868 0.160 0.000 1.010 318 T HN 0.301 nan 8.240 nan 0.000 0.469 319 K N 2.476 123.020 120.400 0.239 0.000 2.143 319 K HA 0.579 4.899 4.320 0.001 0.000 0.272 319 K C 0.771 177.447 176.600 0.128 0.000 1.001 319 K CA -0.737 55.659 56.287 0.182 0.000 0.915 319 K CB 1.122 33.745 32.500 0.205 0.000 1.047 319 K HN 0.610 nan 8.250 nan 0.000 0.458 320 T N -1.080 113.530 114.554 0.094 0.000 2.912 320 T HA 0.268 4.619 4.350 0.001 0.000 0.280 320 T C 1.492 176.226 174.700 0.057 0.000 0.989 320 T CA -0.895 61.245 62.100 0.068 0.000 0.995 320 T CB 0.635 69.544 68.868 0.068 0.000 1.077 320 T HN 0.430 nan 8.240 nan 0.000 0.531 321 L N 0.629 121.878 121.223 0.045 0.000 2.083 321 L HA -0.044 4.297 4.340 0.001 0.000 0.209 321 L C 2.025 178.902 176.870 0.012 0.000 1.083 321 L CA 1.716 56.575 54.840 0.032 0.000 0.752 321 L CB -0.550 41.527 42.059 0.029 0.000 0.899 321 L HN 0.826 nan 8.230 nan 0.000 0.433 322 D N -1.783 118.625 120.400 0.013 0.000 2.349 322 D HA -0.063 4.578 4.640 0.001 0.000 0.214 322 D C 0.541 176.720 176.300 -0.201 0.000 1.063 322 D CA -0.098 53.880 54.000 -0.037 0.000 0.847 322 D CB -0.047 40.801 40.800 0.079 0.000 0.933 322 D HN 0.254 nan 8.370 nan 0.000 0.513 323 E N -0.626 119.522 120.200 -0.087 0.000 3.170 323 E HA -0.201 4.150 4.350 0.001 0.000 0.284 323 E C -0.467 176.146 176.600 0.021 0.000 0.967 323 E CA 0.589 56.964 56.400 -0.042 0.000 0.919 323 E CB -1.174 28.465 29.700 -0.102 0.000 1.469 323 E HN 0.560 nan 8.360 nan 0.000 0.444 324 H N -0.752 118.431 119.070 0.188 0.000 2.502 324 H HA 0.315 4.871 4.556 0.001 0.000 0.338 324 H C 0.726 176.156 175.328 0.170 0.000 1.155 324 H CA -0.467 55.688 56.048 0.179 0.000 1.237 324 H CB 0.485 30.328 29.762 0.134 0.000 1.534 324 H HN -0.135 nan 8.280 nan 0.000 0.523 325 F N 0.505 120.600 119.950 0.242 0.000 2.426 325 F HA 0.203 4.731 4.527 0.001 0.000 0.309 325 F C 1.020 176.711 175.800 -0.182 0.000 1.246 325 F CA -0.498 57.300 58.000 -0.337 0.000 1.229 325 F CB 0.036 38.469 39.000 -0.944 0.000 1.255 325 F HN 0.239 nan 8.300 nan 0.000 0.558 326 I N 2.376 122.828 120.570 -0.197 0.000 2.411 326 I HA 0.356 4.527 4.170 0.001 0.000 0.284 326 I C -0.972 175.056 176.117 -0.148 0.000 1.012 326 I CA -0.057 61.185 61.300 -0.097 0.000 1.119 326 I CB 0.976 38.913 38.000 -0.105 0.000 1.261 326 I HN 0.307 nan 8.210 nan 0.000 0.448 327 I N 5.698 126.253 120.570 -0.024 0.000 2.503 327 I HA 0.458 4.629 4.170 0.001 0.000 0.282 327 I C -1.173 174.966 176.117 0.036 0.000 1.059 327 I CA -0.202 61.089 61.300 -0.016 0.000 1.081 327 I CB 1.548 39.521 38.000 -0.046 0.000 1.210 327 I HN 0.471 nan 8.210 nan 0.000 0.450 328 D N 4.650 125.058 120.400 0.013 0.000 2.764 328 D HA 0.441 5.081 4.640 0.001 0.000 0.293 328 D C -1.343 174.966 176.300 0.014 0.000 1.287 328 D CA -0.394 53.617 54.000 0.017 0.000 0.768 328 D CB 1.838 42.644 40.800 0.010 0.000 1.288 328 D HN 0.198 nan 8.370 nan 0.000 0.426 329 L N 1.460 122.697 121.223 0.024 0.000 2.418 329 L HA 0.260 4.601 4.340 0.001 0.000 0.265 329 L C 0.750 177.661 176.870 0.069 0.000 1.143 329 L CA -0.712 54.158 54.840 0.049 0.000 0.809 329 L CB 0.739 42.828 42.059 0.050 0.000 1.124 329 L HN 0.454 nan 8.230 nan 0.000 0.456 330 H N 4.997 124.072 119.070 0.008 0.000 3.004 330 H HA 0.025 4.581 4.556 0.001 0.000 0.316 330 H C -1.708 173.612 175.328 -0.012 0.000 1.014 330 H CA -1.558 54.497 56.048 0.012 0.000 1.454 330 H CB 1.318 31.120 29.762 0.066 0.000 1.472 330 H HN 0.341 nan 8.280 nan 0.000 0.571 331 P HA -0.161 nan 4.420 nan 0.000 0.218 331 P C 0.313 177.664 177.300 0.085 0.000 1.146 331 P CA 1.441 64.577 63.100 0.059 0.000 0.813 331 P CB 0.390 32.071 31.700 -0.031 0.000 0.778 332 E N -2.023 118.296 120.200 0.200 0.000 2.460 332 E HA 0.045 4.396 4.350 0.001 0.000 0.200 332 E C 0.168 176.371 176.600 -0.661 0.000 1.011 332 E CA 0.101 56.331 56.400 -0.284 0.000 0.912 332 E CB 0.139 29.556 29.700 -0.472 0.000 0.953 332 E HN 0.479 nan 8.360 nan 0.000 0.494 333 H N 0.103 119.160 119.070 -0.022 0.000 3.078 333 H HA 0.109 4.665 4.556 0.001 0.000 0.319 333 H C 0.528 175.852 175.328 -0.006 0.000 0.995 333 H CA -0.357 55.637 56.048 -0.090 0.000 1.417 333 H CB 1.674 31.280 29.762 -0.260 0.000 1.598 333 H HN 0.017 nan 8.280 nan 0.000 0.515 334 S N 1.837 117.590 115.700 0.089 0.000 2.507 334 S HA -0.167 4.304 4.470 0.001 0.000 0.235 334 S C 1.155 175.791 174.600 0.059 0.000 0.988 334 S CA 0.837 59.076 58.200 0.064 0.000 0.944 334 S CB -0.140 63.083 63.200 0.039 0.000 0.762 334 S HN 0.617 nan 8.310 nan 0.000 0.526 335 N N 0.960 119.698 118.700 0.064 0.000 2.314 335 N HA 0.135 4.875 4.740 0.001 0.000 0.200 335 N C -0.403 175.118 175.510 0.019 0.000 1.135 335 N CA -0.175 52.897 53.050 0.035 0.000 0.835 335 N CB 0.054 38.557 38.487 0.026 0.000 0.989 335 N HN 0.334 nan 8.380 nan 0.000 0.478 336 V N 0.680 120.619 119.914 0.042 0.000 2.540 336 V HA 0.452 4.573 4.120 0.001 0.000 0.302 336 V C -0.509 175.616 176.094 0.052 0.000 1.035 336 V CA -0.947 61.367 62.300 0.024 0.000 0.873 336 V CB 2.141 33.972 31.823 0.014 0.000 0.992 336 V HN -0.074 nan 8.190 nan 0.000 0.428 337 V N 5.424 125.347 119.914 0.016 0.000 2.555 337 V HA 0.577 4.697 4.120 0.001 0.000 0.302 337 V C -0.478 175.617 176.094 0.002 0.000 1.038 337 V CA -0.619 61.690 62.300 0.014 0.000 0.887 337 V CB 1.971 33.794 31.823 0.000 0.000 0.991 337 V HN 0.583 nan 8.190 nan 0.000 0.434 338 I N 3.290 123.861 120.570 0.003 0.000 2.441 338 I HA 0.770 4.940 4.170 0.001 0.000 0.295 338 I C 0.197 176.314 176.117 0.001 0.000 0.994 338 I CA -0.653 60.643 61.300 -0.008 0.000 1.144 338 I CB 1.682 39.664 38.000 -0.031 0.000 1.314 338 I HN 0.754 nan 8.210 nan 0.000 0.445 339 A N 4.995 127.835 122.820 0.034 0.000 2.466 339 A HA 0.897 5.217 4.320 0.001 0.000 0.291 339 A C -0.473 177.186 177.584 0.124 0.000 1.234 339 A CA -0.294 51.803 52.037 0.100 0.000 0.752 339 A CB 1.100 20.214 19.000 0.191 0.000 1.153 339 A HN 0.940 nan 8.150 nan 0.000 0.458 340 A N 0.812 123.542 122.820 -0.149 0.000 2.588 340 A HA 0.849 5.170 4.320 0.001 0.000 0.290 340 A C 0.696 178.023 177.584 -0.428 0.000 1.136 340 A CA -0.040 51.914 52.037 -0.139 0.000 0.681 340 A CB 0.236 19.222 19.000 -0.023 0.000 1.282 340 A HN 2.559 nan 8.150 nan 0.000 0.421 341 G N -1.125 107.578 108.800 -0.162 0.000 2.338 341 G HA2 -0.212 3.749 3.960 0.001 0.000 0.296 341 G HA3 -0.212 3.749 3.960 0.001 0.000 0.296 341 G C 0.141 174.941 174.900 -0.166 0.000 1.040 341 G CA 0.723 45.761 45.100 -0.103 0.000 1.004 341 G HN 0.985 nan 8.290 nan 0.000 0.509 342 F N 0.943 120.887 119.950 -0.010 0.000 2.771 342 F HA 0.141 4.669 4.527 0.001 0.000 0.299 342 F C 1.999 177.828 175.800 0.048 0.000 1.177 342 F CA 0.822 58.723 58.000 -0.165 0.000 1.450 342 F CB 0.044 38.749 39.000 -0.491 0.000 1.114 342 F HN 0.361 nan 8.300 nan 0.000 0.587 343 S N 0.426 116.244 115.700 0.197 0.000 3.425 343 S HA -0.201 4.270 4.470 0.001 0.000 0.377 343 S C 1.554 176.174 174.600 0.033 0.000 0.989 343 S CA 0.628 58.929 58.200 0.169 0.000 1.183 343 S CB -1.906 61.442 63.200 0.247 0.000 0.908 343 S HN 1.041 nan 8.310 nan 0.000 0.472 344 G N 0.696 109.343 108.800 -0.255 0.000 2.148 344 G HA2 -0.309 3.651 3.960 0.001 0.000 0.254 344 G HA3 -0.309 3.651 3.960 0.001 0.000 0.254 344 G C -0.109 174.700 174.900 -0.151 0.000 0.981 344 G CA 0.966 45.504 45.100 -0.937 0.000 0.670 344 G HN 1.667 nan 8.290 nan 0.000 0.528 345 H N -4.499 114.614 119.070 0.071 0.000 3.204 345 H HA 0.505 5.061 4.556 0.001 0.000 0.240 345 H C 1.420 177.053 175.328 0.508 0.000 1.259 345 H CA 0.383 56.591 56.048 0.267 0.000 0.991 345 H CB 0.097 30.074 29.762 0.358 0.000 2.583 345 H HN 0.345 nan 8.280 nan 0.000 0.638 346 G N -0.188 108.688 108.800 0.127 0.000 2.796 346 G HA2 -0.092 3.869 3.960 0.001 0.000 0.210 346 G HA3 -0.092 3.869 3.960 0.001 0.000 0.210 346 G C 0.947 175.797 174.900 -0.083 0.000 1.146 346 G CA -0.014 45.031 45.100 -0.092 0.000 0.779 346 G HN 0.347 nan 8.290 nan 0.000 0.535 347 F N 2.898 122.803 119.950 -0.075 0.000 2.095 347 F HA -0.147 4.380 4.527 0.001 0.000 0.298 347 F C 2.860 178.686 175.800 0.043 0.000 1.104 347 F CA 2.130 60.097 58.000 -0.055 0.000 1.232 347 F CB 0.098 39.059 39.000 -0.064 0.000 0.987 347 F HN 0.230 nan 8.300 nan 0.000 0.475 348 K N -0.874 119.559 120.400 0.055 0.000 2.218 348 K HA -0.233 4.087 4.320 0.001 0.000 0.205 348 K C 1.588 178.152 176.600 -0.060 0.000 1.046 348 K CA 2.111 58.382 56.287 -0.028 0.000 0.933 348 K CB -1.046 31.308 32.500 -0.243 0.000 0.728 348 K HN 0.319 nan 8.250 nan 0.000 0.454 349 F N 2.156 122.114 119.950 0.014 0.000 2.776 349 F HA 0.077 4.605 4.527 0.001 0.000 0.300 349 F C 2.436 178.070 175.800 -0.276 0.000 1.116 349 F CA 0.474 58.420 58.000 -0.090 0.000 1.375 349 F CB 0.072 39.047 39.000 -0.041 0.000 1.109 349 F HN 0.139 nan 8.300 nan 0.000 0.585 350 S N -0.026 115.541 115.700 -0.223 0.000 2.387 350 S HA -0.280 4.191 4.470 0.001 0.000 0.230 350 S C 2.255 176.620 174.600 -0.390 0.000 1.035 350 S CA 1.614 59.580 58.200 -0.389 0.000 1.014 350 S CB -1.179 61.667 63.200 -0.590 0.000 0.836 350 S HN 0.457 nan 8.310 nan 0.000 0.466 351 S N 2.109 117.425 115.700 -0.640 0.000 2.355 351 S HA 0.068 4.538 4.470 0.001 0.000 0.222 351 S C 2.154 176.450 174.600 -0.506 0.000 1.031 351 S CA 0.930 58.623 58.200 -0.846 0.000 0.993 351 S CB -1.615 60.489 63.200 -1.827 0.000 0.859 351 S HN 0.681 nan 8.310 nan 0.000 0.453 352 G N 1.221 109.772 108.800 -0.415 0.000 2.408 352 G HA2 -0.076 3.884 3.960 0.001 0.000 0.217 352 G HA3 -0.076 3.884 3.960 0.001 0.000 0.217 352 G C 1.441 176.154 174.900 -0.311 0.000 1.150 352 G CA 0.887 45.813 45.100 -0.289 0.000 0.776 352 G HN 0.471 nan 8.290 nan 0.000 0.542 353 V N 1.540 121.296 119.914 -0.263 0.000 2.427 353 V HA -0.053 4.068 4.120 0.001 0.000 0.248 353 V C 3.109 179.063 176.094 -0.233 0.000 1.051 353 V CA 1.836 63.990 62.300 -0.243 0.000 1.048 353 V CB -0.871 30.803 31.823 -0.249 0.000 0.666 353 V HN 0.430 nan 8.190 nan 0.000 0.456 354 G N -0.442 108.198 108.800 -0.267 0.000 2.422 354 G HA2 -0.308 3.653 3.960 0.001 0.000 0.218 354 G HA3 -0.308 3.653 3.960 0.001 0.000 0.218 354 G C 1.519 176.303 174.900 -0.193 0.000 1.146 354 G CA 1.015 45.968 45.100 -0.245 0.000 0.769 354 G HN 0.602 nan 8.290 nan 0.000 0.547 355 E N -0.075 120.007 120.200 -0.198 0.000 2.072 355 E HA -0.089 4.262 4.350 0.001 0.000 0.191 355 E C 2.587 179.116 176.600 -0.118 0.000 0.985 355 E CA 1.026 57.346 56.400 -0.133 0.000 0.801 355 E CB -0.118 29.520 29.700 -0.102 0.000 0.750 355 E HN 0.220 nan 8.360 nan 0.000 0.452 356 V N 1.429 121.225 119.914 -0.196 0.000 2.295 356 V HA -0.278 3.843 4.120 0.001 0.000 0.246 356 V C 2.495 178.544 176.094 -0.074 0.000 1.049 356 V CA 1.670 63.887 62.300 -0.139 0.000 1.024 356 V CB -0.467 31.241 31.823 -0.193 0.000 0.648 356 V HN 0.362 nan 8.190 nan 0.000 0.447 357 L N 0.734 121.903 121.223 -0.091 0.000 2.083 357 L HA -0.183 4.157 4.340 0.001 0.000 0.209 357 L C 2.755 179.592 176.870 -0.056 0.000 1.083 357 L CA 1.877 56.679 54.840 -0.064 0.000 0.752 357 L CB -0.816 41.198 42.059 -0.076 0.000 0.899 357 L HN 0.582 nan 8.230 nan 0.000 0.433 358 S N -0.548 115.111 115.700 -0.070 0.000 2.368 358 S HA -0.255 4.216 4.470 0.001 0.000 0.225 358 S C 1.890 176.469 174.600 -0.036 0.000 1.030 358 S CA 1.091 59.255 58.200 -0.060 0.000 0.999 358 S CB -0.423 62.731 63.200 -0.076 0.000 0.844 358 S HN 0.481 nan 8.310 nan 0.000 0.459 359 Q N 0.866 120.652 119.800 -0.023 0.000 2.079 359 Q HA 0.087 4.428 4.340 0.001 0.000 0.200 359 Q C 2.389 178.389 176.000 0.001 0.000 0.974 359 Q CA 1.479 57.281 55.803 -0.002 0.000 0.840 359 Q CB -0.455 28.298 28.738 0.025 0.000 0.898 359 Q HN 0.540 nan 8.270 nan 0.000 0.430 360 L N 0.117 121.339 121.223 -0.001 0.000 2.046 360 L HA -0.186 4.155 4.340 0.001 0.000 0.208 360 L C 2.519 179.391 176.870 0.002 0.000 1.077 360 L CA 0.974 55.816 54.840 0.004 0.000 0.747 360 L CB -0.604 41.458 42.059 0.004 0.000 0.896 360 L HN 0.230 nan 8.230 nan 0.000 0.432 361 A N 0.090 122.906 122.820 -0.007 0.000 1.902 361 A HA -0.147 4.174 4.320 0.001 0.000 0.217 361 A C 2.199 179.782 177.584 -0.002 0.000 1.181 361 A CA 1.467 53.500 52.037 -0.007 0.000 0.623 361 A CB -0.584 18.405 19.000 -0.019 0.000 0.818 361 A HN 0.377 nan 8.150 nan 0.000 0.443 362 L N -0.966 120.254 121.223 -0.006 0.000 2.209 362 L HA -0.029 4.311 4.340 0.001 0.000 0.207 362 L C 2.531 179.403 176.870 0.003 0.000 1.094 362 L CA 1.659 56.498 54.840 -0.002 0.000 0.790 362 L CB -0.279 41.774 42.059 -0.009 0.000 0.932 362 L HN 0.634 nan 8.230 nan 0.000 0.447 363 T N -5.313 109.243 114.554 0.004 0.000 2.975 363 T HA 0.287 4.637 4.350 0.001 0.000 0.261 363 T C 1.407 176.112 174.700 0.009 0.000 0.984 363 T CA 0.507 62.611 62.100 0.006 0.000 0.911 363 T CB 1.025 69.896 68.868 0.005 0.000 1.127 363 T HN 0.350 nan 8.240 nan 0.000 0.514 364 G N 1.443 110.249 108.800 0.011 0.000 2.184 364 G HA2 -0.229 3.732 3.960 0.001 0.000 0.264 364 G HA3 -0.229 3.732 3.960 0.001 0.000 0.264 364 G C -0.079 174.829 174.900 0.014 0.000 0.975 364 G CA 0.578 45.686 45.100 0.014 0.000 0.642 364 G HN 0.765 nan 8.290 nan 0.000 0.536 365 K N -1.164 119.244 120.400 0.013 0.000 2.495 365 K HA 0.764 5.085 4.320 0.001 0.000 0.268 365 K C -0.928 175.687 176.600 0.025 0.000 1.008 365 K CA -0.325 55.972 56.287 0.016 0.000 0.882 365 K CB 2.238 34.744 32.500 0.011 0.000 1.443 365 K HN 0.163 nan 8.250 nan 0.000 0.447 366 T N -0.331 114.245 114.554 0.037 0.000 2.923 366 T HA 0.116 4.466 4.350 0.001 0.000 0.311 366 T C 0.086 174.826 174.700 0.066 0.000 1.183 366 T CA -0.600 61.542 62.100 0.070 0.000 1.020 366 T CB 1.392 70.319 68.868 0.099 0.000 1.165 366 T HN 0.745 nan 8.240 nan 0.000 0.482 367 E N 1.507 121.745 120.200 0.064 0.000 2.274 367 E HA -0.032 4.319 4.350 0.001 0.000 0.194 367 E C -0.181 176.368 176.600 -0.085 0.000 0.996 367 E CA 0.626 57.003 56.400 -0.037 0.000 0.840 367 E CB -0.230 29.406 29.700 -0.107 0.000 0.772 367 E HN 0.651 nan 8.360 nan 0.000 0.491 368 H N 1.055 120.123 119.070 -0.004 0.000 2.551 368 H HA 0.139 4.696 4.556 0.001 0.000 0.358 368 H C -0.380 174.945 175.328 -0.005 0.000 1.151 368 H CA -0.300 55.748 56.048 0.001 0.000 1.374 368 H CB 0.767 30.538 29.762 0.015 0.000 1.473 368 H HN 0.015 nan 8.280 nan 0.000 0.574 369 D N 2.698 123.154 120.400 0.093 0.000 2.336 369 D HA 0.036 4.677 4.640 0.001 0.000 0.249 369 D C 0.368 176.667 176.300 -0.003 0.000 1.213 369 D CA -0.196 53.809 54.000 0.008 0.000 0.870 369 D CB 0.339 41.115 40.800 -0.041 0.000 1.076 369 D HN 0.673 nan 8.370 nan 0.000 0.483 370 I N 1.173 121.741 120.570 -0.004 0.000 3.833 370 I HA 0.112 4.282 4.170 0.001 0.000 0.328 370 I C 1.439 177.476 176.117 -0.132 0.000 1.554 370 I CA -0.550 60.769 61.300 0.031 0.000 1.116 370 I CB 0.264 38.380 38.000 0.194 0.000 1.182 370 I HN 0.120 nan 8.210 nan 0.000 0.459 371 S N 2.915 118.488 115.700 -0.212 0.000 2.365 371 S HA -0.241 4.229 4.470 0.001 0.000 0.225 371 S C 1.939 176.343 174.600 -0.326 0.000 1.039 371 S CA 1.658 59.730 58.200 -0.215 0.000 1.033 371 S CB -0.926 62.162 63.200 -0.186 0.000 0.887 371 S HN 0.781 nan 8.310 nan 0.000 0.447 372 I N -2.625 117.586 120.570 -0.600 0.000 3.083 372 I HA 0.153 4.323 4.170 0.001 0.000 0.273 372 I C 0.849 176.574 176.117 -0.654 0.000 1.297 372 I CA 0.845 61.714 61.300 -0.718 0.000 1.452 372 I CB -0.581 36.817 38.000 -1.004 0.000 1.078 372 I HN 0.076 nan 8.210 nan 0.000 0.484 373 F N 1.024 120.844 119.950 -0.217 0.000 2.664 373 F HA 0.327 4.855 4.527 0.001 0.000 0.303 373 F C 1.507 177.249 175.800 -0.097 0.000 1.092 373 F CA -0.899 57.012 58.000 -0.148 0.000 1.305 373 F CB -0.763 38.160 39.000 -0.128 0.000 1.054 373 F HN -0.045 nan 8.300 nan 0.000 0.565 374 S N 1.210 116.915 115.700 0.007 0.000 2.558 374 S HA -0.013 4.457 4.470 0.001 0.000 0.293 374 S C 1.481 176.082 174.600 0.001 0.000 1.292 374 S CA -0.269 57.928 58.200 -0.004 0.000 1.063 374 S CB 0.291 63.465 63.200 -0.043 0.000 0.831 374 S HN 0.438 nan 8.310 nan 0.000 0.499 375 I N 4.069 124.634 120.570 -0.009 0.000 3.111 375 I HA -0.011 4.160 4.170 0.001 0.000 0.272 375 I C 1.092 177.190 176.117 -0.032 0.000 1.268 375 I CA 0.811 62.095 61.300 -0.027 0.000 1.467 375 I CB -0.143 37.824 38.000 -0.054 0.000 1.087 375 I HN 0.725 nan 8.210 nan 0.000 0.467 376 N N 0.556 119.239 118.700 -0.028 0.000 2.280 376 N HA 0.038 4.779 4.740 0.001 0.000 0.192 376 N C 0.035 175.531 175.510 -0.023 0.000 1.109 376 N CA -0.350 52.684 53.050 -0.028 0.000 0.855 376 N CB 0.202 38.673 38.487 -0.027 0.000 0.974 376 N HN 0.301 nan 8.380 nan 0.000 0.482 377 R N 1.130 121.617 120.500 -0.022 0.000 2.570 377 R HA 0.146 4.486 4.340 0.001 0.000 0.277 377 R C -2.098 174.196 176.300 -0.009 0.000 1.039 377 R CA -1.030 55.058 56.100 -0.021 0.000 1.065 377 R CB 0.099 30.383 30.300 -0.026 0.000 0.964 377 R HN -0.120 nan 8.270 nan 0.000 0.428 378 P HA -0.218 nan 4.420 nan 0.000 0.215 378 P C 1.078 178.383 177.300 0.008 0.000 1.157 378 P CA 2.159 65.258 63.100 -0.002 0.000 0.874 378 P CB -0.023 31.675 31.700 -0.004 0.000 0.790 379 A N -1.244 121.585 122.820 0.016 0.000 2.125 379 A HA -0.151 4.170 4.320 0.001 0.000 0.219 379 A C 2.053 179.656 177.584 0.032 0.000 1.156 379 A CA 1.074 53.128 52.037 0.029 0.000 0.671 379 A CB -1.448 17.581 19.000 0.048 0.000 0.794 379 A HN 0.150 nan 8.150 nan 0.000 0.459 380 L N -1.574 119.665 121.223 0.027 0.000 2.179 380 L HA 0.078 4.419 4.340 0.001 0.000 0.208 380 L C 0.478 177.358 176.870 0.015 0.000 1.096 380 L CA 1.540 56.395 54.840 0.026 0.000 0.779 380 L CB -0.225 41.846 42.059 0.020 0.000 0.922 380 L HN 0.341 nan 8.230 nan 0.000 0.443 381 K N 0.732 121.137 120.400 0.009 0.000 3.161 381 K HA -0.196 4.124 4.320 0.001 0.000 0.270 381 K C 0.032 176.632 176.600 0.000 0.000 1.115 381 K CA 0.901 57.192 56.287 0.005 0.000 0.789 381 K CB -1.898 30.607 32.500 0.009 0.000 1.256 381 K HN 0.504 nan 8.250 nan 0.000 0.492 382 E N 1.208 121.404 120.200 -0.006 0.000 2.313 382 E HA 0.537 4.887 4.350 0.001 0.000 0.272 382 E C -0.197 176.393 176.600 -0.017 0.000 1.038 382 E CA 0.328 56.718 56.400 -0.016 0.000 0.863 382 E CB 1.190 30.873 29.700 -0.028 0.000 1.060 382 E HN 0.312 nan 8.360 nan 0.000 0.402 383 S N 2.921 118.610 115.700 -0.018 0.000 2.615 383 S HA 0.509 4.980 4.470 0.001 0.000 0.269 383 S C -0.784 173.810 174.600 -0.011 0.000 1.161 383 S CA -0.964 57.228 58.200 -0.013 0.000 0.817 383 S CB 0.641 63.839 63.200 -0.003 0.000 1.131 383 S HN 0.419 nan 8.310 nan 0.000 0.467 384 L N 1.493 122.716 121.223 -0.000 0.000 2.343 384 L HA 0.516 4.857 4.340 0.001 0.000 0.275 384 L C 0.612 177.497 176.870 0.025 0.000 1.056 384 L CA -0.698 54.152 54.840 0.016 0.000 0.804 384 L CB 1.519 43.591 42.059 0.022 0.000 1.203 384 L HN 0.776 nan 8.230 nan 0.000 0.440 385 Q N 0.000 119.823 119.800 0.038 0.000 2.315 385 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 385 Q CA 0.000 55.825 55.803 0.037 0.000 1.022 385 Q CB 0.000 28.767 28.738 0.049 0.000 1.108 385 Q HN 0.000 nan 8.270 nan 0.000 0.481