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 2pkq_1_R DATA FIRST_RESID 0 DATA SEQUENCE KLKVAINGFG RIGRNFLRHG RKDSPLDVVV INDTGXGVKQ ASHLLKYDSI DATA SEQUENCE LGTFDADVKT GDSAISVDGK VIKVVSDRNP VNLPWGDMGI DLVIEGTGVF DATA SEQUENCE VDRDGAGKHL QAGAKKVLIT APKGDIPTYV VGVNEEGYTH ADTIISNASC DATA SEQUENCE TTNCLAPFVK VLDQKFGIIK GTMTTTHSYT GDQRLLDASX HRDLRRARAA DATA SEQUENCE CLNIVPTSTG AAKAVALVLP NLKGKLNGIA LRVPTPNVSV VDLVVQVSKK DATA SEQUENCE TFAEEVNAAF RESADNELKG ILSVCDEPLV SIDFRCTDVS STIDSSLTMV DATA SEQUENCE MGDDMVKVIA WYDNEWGYSQ RVVDLADIVA NKWQA 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 0 K HA 0.000 nan 4.320 nan 0.000 0.191 0 K C 0.000 176.482 176.600 -0.196 0.000 0.988 0 K CA 0.000 56.215 56.287 -0.120 0.000 0.838 0 K CB 0.000 32.433 32.500 -0.111 0.000 1.064 1 L N 3.422 124.501 121.223 -0.239 0.000 2.295 1 L HA 0.389 4.730 4.340 0.001 0.000 0.281 1 L C -0.525 176.205 176.870 -0.234 0.000 1.018 1 L CA -0.158 54.473 54.840 -0.348 0.000 0.841 1 L CB 0.922 42.711 42.059 -0.451 0.000 1.218 1 L HN -0.072 nan 8.230 nan 0.000 0.424 2 K N 3.868 124.149 120.400 -0.199 0.000 2.416 2 K HA 0.389 4.709 4.320 0.001 0.000 0.283 2 K C -0.844 175.661 176.600 -0.159 0.000 1.037 2 K CA -0.127 56.079 56.287 -0.135 0.000 0.995 2 K CB 0.826 33.273 32.500 -0.090 0.000 0.938 2 K HN 0.454 nan 8.250 nan 0.000 0.475 3 V N 1.564 121.397 119.914 -0.135 0.000 2.815 3 V HA 0.665 4.785 4.120 0.001 0.000 0.314 3 V C -0.492 175.479 176.094 -0.206 0.000 1.064 3 V CA -1.102 61.103 62.300 -0.159 0.000 0.952 3 V CB 1.811 33.591 31.823 -0.071 0.000 1.020 3 V HN 0.839 nan 8.190 nan 0.000 0.439 4 A N 3.933 126.554 122.820 -0.332 0.000 2.353 4 A HA 0.824 5.145 4.320 0.001 0.000 0.299 4 A C -0.881 176.511 177.584 -0.319 0.000 1.089 4 A CA -0.449 51.323 52.037 -0.441 0.000 0.736 4 A CB 0.773 19.142 19.000 -1.052 0.000 1.195 4 A HN 0.761 nan 8.150 nan 0.000 0.447 5 I N 2.633 123.121 120.570 -0.136 0.000 2.297 5 I HA 0.169 4.340 4.170 0.001 0.000 0.291 5 I C -0.076 176.082 176.117 0.068 0.000 1.033 5 I CA -0.332 60.943 61.300 -0.042 0.000 1.253 5 I CB 1.093 39.149 38.000 0.093 0.000 1.396 5 I HN 0.672 nan 8.210 nan 0.000 0.476 6 N N 5.014 123.764 118.700 0.082 0.000 2.476 6 N HA 0.555 5.295 4.740 0.001 0.000 0.257 6 N C -0.103 175.542 175.510 0.225 0.000 0.970 6 N CA -0.032 53.170 53.050 0.253 0.000 0.938 6 N CB 1.286 40.020 38.487 0.410 0.000 1.144 6 N HN 0.779 nan 8.380 nan 0.000 0.500 7 G N 3.113 112.059 108.800 0.244 0.000 3.030 7 G HA2 -0.208 3.753 3.960 0.001 0.000 0.233 7 G HA3 -0.208 3.753 3.960 0.001 0.000 0.233 7 G C -0.415 174.627 174.900 0.238 0.000 1.091 7 G CA -0.760 44.462 45.100 0.203 0.000 1.113 7 G HN 0.522 nan 8.290 nan 0.000 0.556 8 F N 2.544 122.543 119.950 0.081 0.000 2.625 8 F HA 0.444 4.971 4.527 0.000 0.000 0.373 8 F C 1.251 177.092 175.800 0.068 0.000 1.158 8 F CA 0.224 58.268 58.000 0.074 0.000 1.354 8 F CB -0.445 38.603 39.000 0.080 0.000 1.692 8 F HN 0.448 nan 8.300 nan 0.000 0.634 9 G N 1.303 110.112 108.800 0.015 0.000 2.714 9 G HA2 0.120 4.081 3.960 0.001 0.000 0.197 9 G HA3 0.120 4.081 3.960 0.001 0.000 0.197 9 G C 1.165 175.997 174.900 -0.115 0.000 1.449 9 G CA -0.385 44.690 45.100 -0.041 0.000 1.065 9 G HN 0.147 nan 8.290 nan 0.000 0.575 10 R N -0.716 119.758 120.500 -0.042 0.000 2.073 10 R HA -0.004 4.337 4.340 0.001 0.000 0.234 10 R C 2.358 178.657 176.300 -0.001 0.000 1.134 10 R CA 0.744 56.828 56.100 -0.026 0.000 0.952 10 R CB -0.793 29.522 30.300 0.026 0.000 0.850 10 R HN 0.371 nan 8.270 nan 0.000 0.433 11 I N -0.071 120.523 120.570 0.040 0.000 2.617 11 I HA -0.054 4.117 4.170 0.001 0.000 0.256 11 I C 2.252 178.419 176.117 0.084 0.000 1.167 11 I CA 0.965 62.323 61.300 0.096 0.000 1.469 11 I CB -1.509 36.575 38.000 0.140 0.000 1.098 11 I HN 0.176 nan 8.210 nan 0.000 0.436 12 G N 1.361 110.180 108.800 0.031 0.000 2.433 12 G HA2 -0.213 3.748 3.960 0.001 0.000 0.216 12 G HA3 -0.213 3.748 3.960 0.001 0.000 0.216 12 G C 1.856 176.794 174.900 0.063 0.000 1.186 12 G CA 0.273 45.426 45.100 0.089 0.000 0.779 12 G HN 0.309 nan 8.290 nan 0.000 0.543 13 R N 0.002 120.321 120.500 -0.301 0.000 2.062 13 R HA 0.035 4.375 4.340 0.001 0.000 0.226 13 R C 2.283 178.511 176.300 -0.119 0.000 1.125 13 R CA 0.752 56.617 56.100 -0.391 0.000 0.966 13 R CB -0.634 29.272 30.300 -0.658 0.000 0.861 13 R HN 0.203 nan 8.270 nan 0.000 0.433 14 N N 0.742 119.413 118.700 -0.049 0.000 2.258 14 N HA -0.190 4.551 4.740 0.001 0.000 0.187 14 N C 1.457 176.912 175.510 -0.092 0.000 1.012 14 N CA 1.194 54.253 53.050 0.016 0.000 0.870 14 N CB -0.068 38.475 38.487 0.094 0.000 0.977 14 N HN 0.121 nan 8.380 nan 0.000 0.434 15 F N 1.254 121.115 119.950 -0.149 0.000 2.094 15 F HA 0.022 4.550 4.527 0.002 0.000 0.291 15 F C 2.373 178.097 175.800 -0.127 0.000 1.109 15 F CA 0.582 58.483 58.000 -0.165 0.000 1.221 15 F CB -0.781 38.168 39.000 -0.086 0.000 1.014 15 F HN -0.094 nan 8.300 nan 0.000 0.473 16 L N 1.018 122.264 121.223 0.039 0.000 2.021 16 L HA -0.233 4.108 4.340 0.001 0.000 0.215 16 L C 0.947 177.712 176.870 -0.175 0.000 1.074 16 L CA 1.441 56.268 54.840 -0.022 0.000 0.760 16 L CB -0.406 41.797 42.059 0.241 0.000 0.889 16 L HN 0.083 nan 8.230 nan 0.000 0.433 17 R N -0.356 120.011 120.500 -0.220 0.000 2.824 17 R HA -0.018 4.323 4.340 0.001 0.000 0.240 17 R C 0.408 176.640 176.300 -0.112 0.000 1.548 17 R CA 0.631 56.584 56.100 -0.245 0.000 1.119 17 R CB -0.406 29.669 30.300 -0.375 0.000 1.189 17 R HN 0.430 nan 8.270 nan 0.000 0.596 18 H N 0.210 119.234 119.070 -0.077 0.000 4.580 18 H HA -0.184 4.372 4.556 0.001 0.000 0.103 18 H C 1.377 176.746 175.328 0.068 0.000 0.617 18 H CA 1.673 57.756 56.048 0.059 0.000 1.189 18 H CB -1.207 28.708 29.762 0.256 0.000 0.548 18 H HN 0.630 nan 8.280 nan 0.000 0.662 19 G N 1.047 109.877 108.800 0.051 0.000 2.712 19 G HA2 0.034 3.995 3.960 0.001 0.000 0.212 19 G HA3 0.034 3.995 3.960 0.001 0.000 0.212 19 G C 0.660 175.538 174.900 -0.036 0.000 1.142 19 G CA 0.140 45.258 45.100 0.029 0.000 0.789 19 G HN 0.192 nan 8.290 nan 0.000 0.535 20 R N 0.812 121.266 120.500 -0.076 0.000 2.539 20 R HA 0.327 4.668 4.340 0.001 0.000 0.275 20 R C -0.263 175.986 176.300 -0.086 0.000 1.077 20 R CA -0.220 55.834 56.100 -0.078 0.000 1.097 20 R CB 0.671 30.909 30.300 -0.103 0.000 1.018 20 R HN -0.029 nan 8.270 nan 0.000 0.483 21 K N 2.418 122.780 120.400 -0.064 0.000 2.240 21 K HA 0.122 4.443 4.320 0.001 0.000 0.271 21 K C -0.656 175.912 176.600 -0.054 0.000 1.018 21 K CA -0.320 55.931 56.287 -0.060 0.000 0.874 21 K CB 0.760 33.234 32.500 -0.043 0.000 1.098 21 K HN 0.511 nan 8.250 nan 0.000 0.458 22 D N 0.866 121.233 120.400 -0.056 0.000 3.133 22 D HA -0.159 4.481 4.640 0.001 0.000 0.239 22 D C -0.625 175.643 176.300 -0.053 0.000 1.136 22 D CA 0.663 54.633 54.000 -0.048 0.000 0.898 22 D CB -0.789 39.989 40.800 -0.038 0.000 0.959 22 D HN 0.393 nan 8.370 nan 0.000 0.415 23 S N 0.804 116.466 115.700 -0.063 0.000 2.430 23 S HA 0.398 4.869 4.470 0.001 0.000 0.289 23 S C -1.278 173.280 174.600 -0.069 0.000 1.143 23 S CA -1.457 56.701 58.200 -0.070 0.000 1.067 23 S CB 1.488 64.636 63.200 -0.086 0.000 0.964 23 S HN -0.086 nan 8.310 nan 0.000 0.485 24 P HA -0.047 nan 4.420 nan 0.000 0.224 24 P C -0.194 177.043 177.300 -0.105 0.000 1.142 24 P CA 0.778 63.827 63.100 -0.085 0.000 0.778 24 P CB 0.120 31.773 31.700 -0.079 0.000 0.764 25 L N -0.332 120.839 121.223 -0.087 0.000 2.399 25 L HA 0.362 4.703 4.340 0.001 0.000 0.266 25 L C 0.253 177.084 176.870 -0.065 0.000 1.114 25 L CA 0.188 54.982 54.840 -0.077 0.000 0.804 25 L CB 0.479 42.516 42.059 -0.037 0.000 1.146 25 L HN -0.103 nan 8.230 nan 0.000 0.451 26 D N 0.719 121.084 120.400 -0.058 0.000 2.470 26 D HA 0.294 4.935 4.640 0.001 0.000 0.233 26 D C -1.022 175.262 176.300 -0.027 0.000 1.372 26 D CA -0.286 53.689 54.000 -0.040 0.000 0.994 26 D CB 1.466 42.235 40.800 -0.051 0.000 1.377 26 D HN 0.103 nan 8.370 nan 0.000 0.586 27 V N 3.738 123.655 119.914 0.004 0.000 2.614 27 V HA 0.261 4.382 4.120 0.001 0.000 0.291 27 V C 1.458 177.550 176.094 -0.004 0.000 1.049 27 V CA 0.123 62.431 62.300 0.013 0.000 1.038 27 V CB 1.229 33.087 31.823 0.059 0.000 0.980 27 V HN 0.630 nan 8.190 nan 0.000 0.481 28 V N 2.537 122.438 119.914 -0.021 0.000 3.368 28 V HA 0.464 4.584 4.120 0.001 0.000 0.255 28 V C 0.239 176.338 176.094 0.008 0.000 1.466 28 V CA 0.227 62.523 62.300 -0.007 0.000 1.095 28 V CB 0.810 32.628 31.823 -0.008 0.000 0.899 28 V HN 0.564 nan 8.190 nan 0.000 0.440 29 V N 0.869 120.782 119.914 -0.001 0.000 2.925 29 V HA 0.717 4.838 4.120 0.001 0.000 0.311 29 V C -1.699 174.410 176.094 0.026 0.000 1.104 29 V CA -0.750 61.584 62.300 0.056 0.000 0.954 29 V CB 2.348 34.293 31.823 0.203 0.000 1.022 29 V HN 0.338 nan 8.190 nan 0.000 0.427 30 I N 4.872 125.457 120.570 0.025 0.000 2.499 30 I HA 0.479 4.649 4.170 0.001 0.000 0.288 30 I C -1.026 175.133 176.117 0.070 0.000 1.048 30 I CA -0.584 60.691 61.300 -0.042 0.000 1.062 30 I CB 2.106 39.894 38.000 -0.353 0.000 1.238 30 I HN 0.718 nan 8.210 nan 0.000 0.426 31 N N 5.255 124.062 118.700 0.179 0.000 2.407 31 N HA 0.406 5.147 4.740 0.001 0.000 0.277 31 N C -1.728 173.898 175.510 0.194 0.000 0.995 31 N CA -0.262 52.912 53.050 0.207 0.000 0.903 31 N CB 1.431 40.114 38.487 0.326 0.000 1.218 31 N HN 0.544 nan 8.380 nan 0.000 0.487 32 D N 1.400 121.890 120.400 0.150 0.000 2.736 32 D HA 0.108 4.748 4.640 0.001 0.000 0.223 32 D C 0.349 176.722 176.300 0.122 0.000 1.231 32 D CA -0.298 53.803 54.000 0.169 0.000 0.818 32 D CB 2.346 43.290 40.800 0.240 0.000 1.587 32 D HN 0.440 nan 8.370 nan 0.000 0.463 33 T N 1.000 115.619 114.554 0.108 0.000 2.918 33 T HA 0.006 4.357 4.350 0.001 0.000 0.271 33 T C 0.925 175.669 174.700 0.074 0.000 1.104 33 T CA 1.719 63.866 62.100 0.078 0.000 1.114 33 T CB -0.371 68.535 68.868 0.063 0.000 0.855 33 T HN 0.435 nan 8.240 nan 0.000 0.518 37 V N 0.538 120.480 119.914 0.046 0.000 2.380 37 V HA -0.209 3.912 4.120 0.001 0.000 0.251 37 V C 2.850 178.988 176.094 0.072 0.000 1.063 37 V CA 2.606 64.934 62.300 0.047 0.000 1.055 37 V CB -0.733 31.110 31.823 0.034 0.000 0.657 37 V HN 0.742 nan 8.190 nan 0.000 0.455 38 K N -0.125 120.316 120.400 0.069 0.000 1.978 38 K HA -0.230 4.091 4.320 0.001 0.000 0.214 38 K C 2.315 178.991 176.600 0.127 0.000 1.049 38 K CA 1.808 58.144 56.287 0.082 0.000 0.939 38 K CB -0.426 32.102 32.500 0.046 0.000 0.721 38 K HN 0.491 nan 8.250 nan 0.000 0.441 39 Q N 0.262 120.132 119.800 0.117 0.000 2.118 39 Q HA -0.234 4.107 4.340 0.001 0.000 0.211 39 Q C 2.251 178.392 176.000 0.235 0.000 0.998 39 Q CA 1.927 57.826 55.803 0.159 0.000 0.872 39 Q CB -0.500 28.317 28.738 0.132 0.000 0.925 39 Q HN 0.408 nan 8.270 nan 0.000 0.414 40 A N 0.810 123.766 122.820 0.227 0.000 1.902 40 A HA -0.181 4.140 4.320 0.001 0.000 0.217 40 A C 2.343 180.118 177.584 0.318 0.000 1.181 40 A CA 1.818 54.048 52.037 0.321 0.000 0.623 40 A CB -0.662 18.387 19.000 0.082 0.000 0.818 40 A HN 0.372 nan 8.150 nan 0.000 0.443 41 S N -1.222 114.601 115.700 0.205 0.000 2.361 41 S HA -0.248 4.222 4.470 0.001 0.000 0.214 41 S C 1.926 176.639 174.600 0.189 0.000 1.034 41 S CA 1.804 60.108 58.200 0.172 0.000 1.025 41 S CB -0.723 62.560 63.200 0.139 0.000 0.996 41 S HN 0.722 nan 8.310 nan 0.000 0.422 42 H N 1.330 120.475 119.070 0.126 0.000 2.275 42 H HA -0.153 4.403 4.556 0.000 0.000 0.287 42 H C 1.913 177.328 175.328 0.144 0.000 1.097 42 H CA 2.696 58.848 56.048 0.173 0.000 1.169 42 H CB -0.787 29.095 29.762 0.200 0.000 1.349 42 H HN 0.377 nan 8.280 nan 0.000 0.501 43 L N -0.356 121.006 121.223 0.232 0.000 2.353 43 L HA -0.132 4.209 4.340 0.001 0.000 0.220 43 L C 2.268 179.146 176.870 0.013 0.000 1.133 43 L CA 0.488 55.392 54.840 0.107 0.000 0.798 43 L CB -0.304 41.825 42.059 0.116 0.000 0.922 43 L HN 0.321 nan 8.230 nan 0.000 0.445 44 L N -0.101 121.165 121.223 0.072 0.000 2.209 44 L HA -0.080 4.261 4.340 0.001 0.000 0.207 44 L C 2.301 179.159 176.870 -0.020 0.000 1.094 44 L CA 1.605 56.468 54.840 0.037 0.000 0.790 44 L CB -0.351 41.853 42.059 0.242 0.000 0.932 44 L HN 0.005 nan 8.230 nan 0.000 0.447 45 K N -0.788 119.552 120.400 -0.100 0.000 2.067 45 K HA -0.015 4.305 4.320 0.001 0.000 0.203 45 K C -0.358 175.969 176.600 -0.455 0.000 1.048 45 K CA 1.079 57.176 56.287 -0.316 0.000 0.954 45 K CB -0.144 31.938 32.500 -0.696 0.000 0.737 45 K HN 0.240 nan 8.250 nan 0.000 0.444 46 Y N 1.203 121.449 120.300 -0.090 0.000 2.417 46 Y HA 0.338 4.887 4.550 -0.002 0.000 0.336 46 Y C -0.920 174.934 175.900 -0.076 0.000 0.961 46 Y CA -1.781 56.247 58.100 -0.121 0.000 1.215 46 Y CB 0.964 39.254 38.460 -0.284 0.000 1.120 46 Y HN -0.034 nan 8.280 nan 0.000 0.499 47 D N 0.295 120.749 120.400 0.089 0.000 2.278 47 D HA 0.340 4.980 4.640 0.001 0.000 0.245 47 D C 0.394 176.724 176.300 0.050 0.000 1.052 47 D CA -0.290 53.737 54.000 0.046 0.000 0.834 47 D CB 1.776 42.582 40.800 0.011 0.000 1.194 47 D HN 0.357 nan 8.370 nan 0.000 0.481 48 S N 2.007 117.733 115.700 0.044 0.000 2.561 48 S HA 0.109 4.580 4.470 0.001 0.000 0.225 48 S C 1.540 176.151 174.600 0.018 0.000 0.977 48 S CA 0.265 58.486 58.200 0.036 0.000 0.926 48 S CB 0.091 63.318 63.200 0.044 0.000 0.769 48 S HN 0.556 nan 8.310 nan 0.000 0.533 49 I N -0.553 120.025 120.570 0.012 0.000 3.971 49 I HA 0.175 4.346 4.170 0.001 0.000 0.303 49 I C 1.113 177.213 176.117 -0.028 0.000 1.233 49 I CA 0.462 61.758 61.300 -0.008 0.000 1.346 49 I CB 0.288 38.290 38.000 0.002 0.000 1.273 49 I HN 0.165 nan 8.210 nan 0.000 0.448 50 L N 0.767 121.979 121.223 -0.018 0.000 2.554 50 L HA 0.367 4.708 4.340 0.001 0.000 0.225 50 L C 0.966 177.813 176.870 -0.037 0.000 1.104 50 L CA 0.210 55.017 54.840 -0.054 0.000 0.866 50 L CB -0.345 41.702 42.059 -0.022 0.000 1.047 50 L HN 0.354 nan 8.230 nan 0.000 0.468 51 G N 0.421 109.221 108.800 -0.000 0.000 2.814 51 G HA2 -0.228 3.732 3.960 0.001 0.000 0.677 51 G HA3 -0.228 3.732 3.960 0.001 0.000 0.677 51 G C -0.109 174.832 174.900 0.067 0.000 1.429 51 G CA -0.576 44.540 45.100 0.026 0.000 0.868 51 G HN 0.019 nan 8.290 nan 0.000 0.553 52 T N 1.344 115.961 114.554 0.105 0.000 2.923 52 T HA 0.241 4.592 4.350 0.001 0.000 0.304 52 T C 0.449 175.227 174.700 0.131 0.000 1.044 52 T CA 0.757 62.935 62.100 0.129 0.000 1.141 52 T CB 0.289 69.259 68.868 0.171 0.000 1.023 52 T HN 0.954 nan 8.240 nan 0.000 0.533 53 F N 3.305 123.201 119.950 -0.090 0.000 2.467 53 F HA 0.218 4.747 4.527 0.004 0.000 0.362 53 F C 0.506 176.263 175.800 -0.073 0.000 1.090 53 F CA -2.031 55.923 58.000 -0.077 0.000 1.202 53 F CB 0.313 39.250 39.000 -0.104 0.000 1.113 53 F HN 0.460 nan 8.300 nan 0.000 0.541 54 D N 5.025 125.338 120.400 -0.145 0.000 2.435 54 D HA 0.521 5.162 4.640 0.001 0.000 0.230 54 D C -0.850 175.074 176.300 -0.627 0.000 1.215 54 D CA 0.511 54.343 54.000 -0.280 0.000 0.947 54 D CB -0.259 40.485 40.800 -0.093 0.000 1.048 54 D HN 0.806 nan 8.370 nan 0.000 0.512 55 A N 3.068 125.506 122.820 -0.637 0.000 2.549 55 A HA 0.315 4.636 4.320 0.001 0.000 0.297 55 A C -1.408 175.940 177.584 -0.394 0.000 0.983 55 A CA -0.985 50.682 52.037 -0.618 0.000 0.654 55 A CB 0.585 18.887 19.000 -1.164 0.000 1.319 55 A HN 0.295 nan 8.150 nan 0.000 0.428 56 D N 0.617 120.869 120.400 -0.247 0.000 2.339 56 D HA 0.487 5.128 4.640 0.001 0.000 0.241 56 D C -0.743 175.487 176.300 -0.118 0.000 1.183 56 D CA 0.513 54.427 54.000 -0.144 0.000 0.859 56 D CB 0.941 41.690 40.800 -0.085 0.000 1.067 56 D HN 0.388 nan 8.370 nan 0.000 0.484 57 V N 5.692 125.550 119.914 -0.093 0.000 2.304 57 V HA 0.292 4.413 4.120 0.001 0.000 0.278 57 V C 0.141 176.230 176.094 -0.008 0.000 1.018 57 V CA -0.754 61.525 62.300 -0.036 0.000 0.814 57 V CB 0.758 32.577 31.823 -0.007 0.000 1.021 57 V HN 0.505 nan 8.190 nan 0.000 0.440 58 K N 2.039 122.444 120.400 0.008 0.000 2.295 58 K HA 0.822 5.143 4.320 0.001 0.000 0.239 58 K C -0.000 176.621 176.600 0.035 0.000 0.991 58 K CA -0.669 55.633 56.287 0.025 0.000 0.845 58 K CB 1.908 34.420 32.500 0.019 0.000 1.197 58 K HN 0.494 nan 8.250 nan 0.000 0.441 59 T N -1.706 112.874 114.554 0.044 0.000 2.874 59 T HA 0.495 4.846 4.350 0.001 0.000 0.281 59 T C 0.811 175.530 174.700 0.031 0.000 0.994 59 T CA -0.047 62.080 62.100 0.043 0.000 1.015 59 T CB 0.724 69.624 68.868 0.054 0.000 1.028 59 T HN 1.008 nan 8.240 nan 0.000 0.523 60 G N 1.289 110.100 108.800 0.018 0.000 2.869 60 G HA2 -0.215 3.746 3.960 0.001 0.000 0.780 60 G HA3 -0.215 3.746 3.960 0.001 0.000 0.780 60 G C 0.231 175.141 174.900 0.017 0.000 1.407 60 G CA 0.319 45.428 45.100 0.016 0.000 0.963 60 G HN 0.881 nan 8.290 nan 0.000 0.551 61 D N -0.669 119.740 120.400 0.016 0.000 2.388 61 D HA 0.128 4.769 4.640 0.001 0.000 0.208 61 D C 1.457 177.766 176.300 0.015 0.000 1.035 61 D CA 1.082 55.091 54.000 0.016 0.000 0.875 61 D CB 0.454 41.262 40.800 0.013 0.000 0.984 61 D HN 0.238 nan 8.370 nan 0.000 0.508 62 S N 0.123 115.832 115.700 0.014 0.000 2.794 62 S HA 0.586 5.057 4.470 0.001 0.000 0.244 62 S C -0.222 174.385 174.600 0.012 0.000 1.045 62 S CA -0.428 57.780 58.200 0.014 0.000 1.114 62 S CB 1.369 64.577 63.200 0.014 0.000 1.085 62 S HN 0.358 nan 8.310 nan 0.000 0.488 63 A N 1.601 124.427 122.820 0.010 0.000 2.566 63 A HA 0.859 5.180 4.320 0.001 0.000 0.290 63 A C -1.628 175.960 177.584 0.006 0.000 1.071 63 A CA -0.922 51.117 52.037 0.005 0.000 0.658 63 A CB 0.823 19.829 19.000 0.010 0.000 1.285 63 A HN 0.551 nan 8.150 nan 0.000 0.427 64 I N -2.086 118.484 120.570 -0.000 0.000 2.994 64 I HA 0.871 5.042 4.170 0.001 0.000 0.306 64 I C -0.546 175.578 176.117 0.011 0.000 1.195 64 I CA -0.689 60.617 61.300 0.009 0.000 1.001 64 I CB 2.143 40.147 38.000 0.007 0.000 1.244 64 I HN 0.652 nan 8.210 nan 0.000 0.437 65 S N 2.647 118.358 115.700 0.017 0.000 2.482 65 S HA 0.762 5.233 4.470 0.001 0.000 0.303 65 S C -1.061 173.547 174.600 0.013 0.000 1.091 65 S CA -0.441 57.768 58.200 0.014 0.000 1.057 65 S CB 1.764 64.971 63.200 0.010 0.000 1.031 65 S HN 0.525 nan 8.310 nan 0.000 0.485 66 V N 4.706 124.628 119.914 0.013 0.000 2.385 66 V HA 0.367 4.488 4.120 0.001 0.000 0.277 66 V C -0.702 175.381 176.094 -0.018 0.000 1.012 66 V CA -0.457 61.840 62.300 -0.006 0.000 0.832 66 V CB 0.842 32.685 31.823 0.034 0.000 1.028 66 V HN 1.086 nan 8.190 nan 0.000 0.436 67 D N 4.190 124.562 120.400 -0.047 0.000 2.945 67 D HA -0.180 4.461 4.640 0.001 0.000 0.225 67 D C 1.323 177.631 176.300 0.013 0.000 1.158 67 D CA 2.338 56.328 54.000 -0.017 0.000 0.805 67 D CB -1.077 39.745 40.800 0.036 0.000 1.098 67 D HN 1.213 nan 8.370 nan 0.000 0.426 68 G N -1.012 107.792 108.800 0.007 0.000 2.527 68 G HA2 -0.347 3.614 3.960 0.001 0.000 0.218 68 G HA3 -0.347 3.614 3.960 0.001 0.000 0.218 68 G C 0.383 175.294 174.900 0.020 0.000 1.177 68 G CA 0.209 45.317 45.100 0.013 0.000 0.695 68 G HN 0.403 nan 8.290 nan 0.000 0.517 69 K N 2.022 122.441 120.400 0.032 0.000 2.437 69 K HA 0.349 4.669 4.320 0.001 0.000 0.277 69 K C 0.541 177.157 176.600 0.027 0.000 1.073 69 K CA 0.417 56.725 56.287 0.035 0.000 1.105 69 K CB 0.236 32.770 32.500 0.057 0.000 0.881 69 K HN 0.397 nan 8.250 nan 0.000 0.475 70 V N 6.545 126.470 119.914 0.020 0.000 2.567 70 V HA 0.479 4.600 4.120 0.001 0.000 0.289 70 V C 0.650 176.751 176.094 0.013 0.000 1.049 70 V CA -0.704 61.606 62.300 0.015 0.000 0.969 70 V CB 1.191 33.022 31.823 0.014 0.000 0.995 70 V HN 0.566 nan 8.190 nan 0.000 0.471 71 I N 2.870 123.443 120.570 0.005 0.000 2.619 71 I HA 0.437 4.608 4.170 0.001 0.000 0.292 71 I C -0.268 175.844 176.117 -0.007 0.000 1.100 71 I CA -0.793 60.505 61.300 -0.004 0.000 1.043 71 I CB 2.368 40.354 38.000 -0.024 0.000 1.239 71 I HN 0.506 nan 8.210 nan 0.000 0.420 72 K N 3.813 124.218 120.400 0.008 0.000 2.174 72 K HA 0.615 4.936 4.320 0.001 0.000 0.275 72 K C -1.071 175.533 176.600 0.008 0.000 1.015 72 K CA -0.580 55.718 56.287 0.018 0.000 0.933 72 K CB 2.037 34.565 32.500 0.047 0.000 1.025 72 K HN 0.256 nan 8.250 nan 0.000 0.463 73 V N 4.129 124.045 119.914 0.002 0.000 2.407 73 V HA 0.236 4.356 4.120 0.001 0.000 0.291 73 V C -0.051 176.055 176.094 0.020 0.000 1.018 73 V CA -0.739 61.556 62.300 -0.008 0.000 0.842 73 V CB 1.354 33.158 31.823 -0.032 0.000 0.996 73 V HN 0.628 nan 8.190 nan 0.000 0.426 74 V N 2.385 122.323 119.914 0.039 0.000 3.229 74 V HA 0.919 5.040 4.120 0.001 0.000 0.310 74 V C -0.085 176.028 176.094 0.030 0.000 1.206 74 V CA -0.716 61.598 62.300 0.025 0.000 1.051 74 V CB 2.421 34.246 31.823 0.004 0.000 1.183 74 V HN 0.723 nan 8.190 nan 0.000 0.466 75 S N 0.970 116.676 115.700 0.010 0.000 2.417 75 S HA 0.385 4.856 4.470 0.001 0.000 0.189 75 S C -1.452 173.151 174.600 0.005 0.000 1.005 75 S CA -0.487 57.728 58.200 0.025 0.000 1.116 75 S CB 0.078 63.298 63.200 0.034 0.000 1.343 75 S HN 0.876 nan 8.310 nan 0.000 0.406 76 D N 1.517 121.914 120.400 -0.005 0.000 2.549 76 D HA 0.279 4.920 4.640 0.001 0.000 0.251 76 D C 0.795 177.107 176.300 0.020 0.000 1.153 76 D CA -0.576 53.412 54.000 -0.021 0.000 0.861 76 D CB 1.281 42.031 40.800 -0.085 0.000 1.207 76 D HN 0.232 nan 8.370 nan 0.000 0.543 77 R N 1.315 121.837 120.500 0.037 0.000 2.341 77 R HA -0.055 4.286 4.340 0.001 0.000 0.213 77 R C 0.484 176.853 176.300 0.116 0.000 1.082 77 R CA 0.538 56.687 56.100 0.081 0.000 1.017 77 R CB 0.134 30.468 30.300 0.057 0.000 0.860 77 R HN 0.224 nan 8.270 nan 0.000 0.473 78 N N 0.197 118.915 118.700 0.030 0.000 2.483 78 N HA 0.139 4.880 4.740 0.001 0.000 0.267 78 N C -2.269 173.152 175.510 -0.149 0.000 0.998 78 N CA -2.081 50.952 53.050 -0.030 0.000 0.918 78 N CB 2.050 40.510 38.487 -0.047 0.000 1.215 78 N HN -0.266 nan 8.380 nan 0.000 0.500 79 P HA -0.222 nan 4.420 nan 0.000 0.215 79 P C 1.670 178.732 177.300 -0.397 0.000 1.163 79 P CA 1.755 64.596 63.100 -0.432 0.000 0.894 79 P CB 0.115 31.314 31.700 -0.835 0.000 0.791 80 V N -1.778 117.943 119.914 -0.322 0.000 2.353 80 V HA -0.382 3.739 4.120 0.001 0.000 0.260 80 V C 1.663 177.619 176.094 -0.229 0.000 1.091 80 V CA 2.720 64.882 62.300 -0.230 0.000 1.088 80 V CB -1.976 29.749 31.823 -0.163 0.000 0.672 80 V HN 0.051 nan 8.190 nan 0.000 0.455 81 N N 0.770 119.328 118.700 -0.237 0.000 2.216 81 N HA 0.142 4.882 4.740 0.001 0.000 0.183 81 N C 0.603 175.918 175.510 -0.326 0.000 1.017 81 N CA 0.834 53.752 53.050 -0.221 0.000 0.861 81 N CB -0.687 37.699 38.487 -0.167 0.000 0.986 81 N HN 0.585 nan 8.380 nan 0.000 0.428 82 L N 2.639 123.552 121.223 -0.518 0.000 2.653 82 L HA -0.012 4.329 4.340 0.001 0.000 0.288 82 L C -1.646 174.766 176.870 -0.763 0.000 1.243 82 L CA -0.699 53.615 54.840 -0.877 0.000 0.906 82 L CB -0.168 40.871 42.059 -1.701 0.000 1.154 82 L HN 0.082 nan 8.230 nan 0.000 0.498 83 P HA -0.061 nan 4.420 nan 0.000 0.225 83 P C 0.547 177.943 177.300 0.160 0.000 1.768 83 P CA 0.201 63.224 63.100 -0.128 0.000 0.943 83 P CB -0.186 31.489 31.700 -0.041 0.000 1.936 84 W N 0.954 122.277 121.300 0.038 0.000 2.381 84 W HA -0.074 4.586 4.660 0.001 0.000 0.301 84 W C 2.453 178.998 176.519 0.044 0.000 1.205 84 W CA 0.540 57.915 57.345 0.049 0.000 1.285 84 W CB -0.737 28.767 29.460 0.073 0.000 1.133 84 W HN 0.186 nan 8.180 nan 0.000 0.521 85 G N 0.340 109.309 108.800 0.281 0.000 2.402 85 G HA2 -0.242 3.719 3.960 0.001 0.000 0.216 85 G HA3 -0.242 3.719 3.960 0.001 0.000 0.216 85 G C 1.091 176.072 174.900 0.134 0.000 1.162 85 G CA 1.301 46.504 45.100 0.172 0.000 0.777 85 G HN 0.108 nan 8.290 nan 0.000 0.539 86 D N 0.648 121.118 120.400 0.116 0.000 2.149 86 D HA -0.077 4.563 4.640 0.001 0.000 0.198 86 D C 2.363 178.725 176.300 0.102 0.000 0.990 86 D CA 0.956 55.008 54.000 0.088 0.000 0.839 86 D CB -0.111 40.726 40.800 0.062 0.000 0.948 86 D HN 0.356 nan 8.370 nan 0.000 0.460 87 M N -0.577 119.112 119.600 0.149 0.000 2.495 87 M HA 0.178 4.659 4.480 0.001 0.000 0.237 87 M C 0.778 177.142 176.300 0.108 0.000 1.131 87 M CA 0.138 55.518 55.300 0.133 0.000 1.032 87 M CB 0.872 33.580 32.600 0.179 0.000 1.513 87 M HN -0.076 nan 8.290 nan 0.000 0.488 88 G N 2.536 111.408 108.800 0.119 0.000 2.350 88 G HA2 -0.205 3.755 3.960 0.001 0.000 0.298 88 G HA3 -0.205 3.755 3.960 0.001 0.000 0.298 88 G C -0.237 174.708 174.900 0.075 0.000 1.037 88 G CA -0.400 44.760 45.100 0.100 0.000 1.074 88 G HN 0.376 nan 8.290 nan 0.000 0.511 89 I N 0.884 121.502 120.570 0.079 0.000 2.494 89 I HA 0.124 4.294 4.170 0.001 0.000 0.289 89 I C 0.944 177.052 176.117 -0.013 0.000 1.106 89 I CA -0.247 61.026 61.300 -0.046 0.000 1.369 89 I CB 0.890 38.761 38.000 -0.215 0.000 1.410 89 I HN 0.130 nan 8.210 nan 0.000 0.523 90 D N 4.962 125.345 120.400 -0.028 0.000 2.213 90 D HA 0.062 4.702 4.640 0.001 0.000 0.205 90 D C 0.299 176.626 176.300 0.043 0.000 0.961 90 D CA 0.904 54.949 54.000 0.076 0.000 0.853 90 D CB 0.358 41.097 40.800 -0.102 0.000 0.967 90 D HN 0.289 nan 8.370 nan 0.000 0.496 91 L N -0.010 121.143 121.223 -0.117 0.000 2.445 91 L HA 0.513 4.853 4.340 0.001 0.000 0.262 91 L C -1.665 175.034 176.870 -0.285 0.000 0.974 91 L CA -0.986 53.771 54.840 -0.140 0.000 0.822 91 L CB 2.359 44.346 42.059 -0.121 0.000 1.339 91 L HN -0.301 nan 8.230 nan 0.000 0.409 92 V N 5.643 125.368 119.914 -0.315 0.000 2.487 92 V HA 0.487 4.607 4.120 0.001 0.000 0.298 92 V C -0.414 175.463 176.094 -0.361 0.000 1.028 92 V CA -0.521 61.503 62.300 -0.460 0.000 0.860 92 V CB 2.010 33.434 31.823 -0.665 0.000 0.991 92 V HN 0.532 nan 8.190 nan 0.000 0.427 93 I N 4.263 124.621 120.570 -0.354 0.000 2.241 93 I HA 0.248 4.419 4.170 0.001 0.000 0.294 93 I C 0.587 176.571 176.117 -0.223 0.000 1.145 93 I CA -0.434 60.659 61.300 -0.346 0.000 1.261 93 I CB 0.574 38.228 38.000 -0.576 0.000 1.475 93 I HN 0.670 nan 8.210 nan 0.000 0.533 94 E N 4.754 124.861 120.200 -0.154 0.000 1.795 94 E HA 0.260 4.611 4.350 0.001 0.000 0.261 94 E C 0.717 177.343 176.600 0.042 0.000 1.238 94 E CA -0.029 56.372 56.400 0.001 0.000 1.001 94 E CB -0.063 29.685 29.700 0.080 0.000 1.065 94 E HN 0.646 nan 8.360 nan 0.000 0.418 95 G N 2.942 111.771 108.800 0.049 0.000 4.766 95 G HA2 0.163 4.124 3.960 0.001 0.000 0.331 95 G HA3 0.163 4.124 3.960 0.001 0.000 0.331 95 G C 0.640 175.580 174.900 0.067 0.000 1.473 95 G CA 0.068 45.197 45.100 0.048 0.000 1.076 95 G HN 0.500 nan 8.290 nan 0.000 0.544 96 T N -3.535 111.054 114.554 0.059 0.000 2.964 96 T HA 0.367 4.718 4.350 0.001 0.000 0.249 96 T C 1.875 176.536 174.700 -0.065 0.000 1.000 96 T CA 1.037 63.140 62.100 0.006 0.000 0.992 96 T CB 0.373 69.223 68.868 -0.029 0.000 1.087 96 T HN 1.428 nan 8.240 nan 0.000 0.489 97 G N 0.841 109.607 108.800 -0.057 0.000 2.176 97 G HA2 -0.318 3.643 3.960 0.001 0.000 0.253 97 G HA3 -0.318 3.643 3.960 0.001 0.000 0.253 97 G C 0.916 175.741 174.900 -0.126 0.000 0.979 97 G CA 0.702 45.762 45.100 -0.067 0.000 0.641 97 G HN 1.453 nan 8.290 nan 0.000 0.530 98 V N -3.627 116.128 119.914 -0.265 0.000 2.908 98 V HA 0.553 4.674 4.120 0.001 0.000 0.240 98 V C 1.424 177.365 176.094 -0.256 0.000 1.117 98 V CA 0.703 62.780 62.300 -0.372 0.000 1.133 98 V CB -0.428 30.989 31.823 -0.677 0.000 0.857 98 V HN 0.305 nan 8.190 nan 0.000 0.478 99 F N 3.178 123.162 119.950 0.056 0.000 2.605 99 F HA 0.484 5.011 4.527 0.001 0.000 0.352 99 F C 1.064 176.903 175.800 0.066 0.000 1.236 99 F CA -0.164 57.877 58.000 0.067 0.000 1.267 99 F CB 0.810 39.876 39.000 0.110 0.000 1.632 99 F HN 0.143 nan 8.300 nan 0.000 0.639 100 V N -2.418 117.603 119.914 0.177 0.000 3.380 100 V HA 0.234 4.354 4.120 0.001 0.000 0.307 100 V C -0.329 175.818 176.094 0.088 0.000 1.434 100 V CA -0.352 62.012 62.300 0.107 0.000 1.075 100 V CB -0.688 31.166 31.823 0.052 0.000 0.954 100 V HN 0.420 nan 8.190 nan 0.000 0.444 101 D N -1.773 118.693 120.400 0.110 0.000 2.423 101 D HA 0.460 5.100 4.640 0.001 0.000 0.235 101 D C 1.059 177.402 176.300 0.073 0.000 1.011 101 D CA -0.947 53.098 54.000 0.075 0.000 0.963 101 D CB 1.255 42.095 40.800 0.066 0.000 1.349 101 D HN -0.294 nan 8.370 nan 0.000 0.508 102 R N 0.729 121.257 120.500 0.047 0.000 2.143 102 R HA -0.199 4.141 4.340 0.001 0.000 0.239 102 R C 1.068 177.391 176.300 0.037 0.000 1.126 102 R CA 2.111 58.233 56.100 0.037 0.000 0.927 102 R CB -1.044 29.270 30.300 0.023 0.000 0.860 102 R HN 0.651 nan 8.270 nan 0.000 0.433 103 D N -0.962 119.457 120.400 0.033 0.000 2.127 103 D HA -0.154 4.487 4.640 0.001 0.000 0.190 103 D C 1.868 178.174 176.300 0.009 0.000 1.000 103 D CA 1.838 55.850 54.000 0.020 0.000 0.839 103 D CB -0.671 40.146 40.800 0.027 0.000 0.955 103 D HN 0.467 nan 8.370 nan 0.000 0.446 104 G N 0.413 109.249 108.800 0.060 0.000 2.524 104 G HA2 -0.181 3.780 3.960 0.001 0.000 0.215 104 G HA3 -0.181 3.780 3.960 0.001 0.000 0.215 104 G C 1.709 176.579 174.900 -0.051 0.000 1.239 104 G CA 1.469 46.607 45.100 0.065 0.000 0.798 104 G HN 0.396 nan 8.290 nan 0.000 0.557 105 A N 0.818 123.708 122.820 0.117 0.000 1.997 105 A HA 0.033 4.354 4.320 0.001 0.000 0.221 105 A C 2.679 180.331 177.584 0.112 0.000 1.172 105 A CA 2.332 54.475 52.037 0.177 0.000 0.645 105 A CB -1.157 17.942 19.000 0.166 0.000 0.813 105 A HN 0.677 nan 8.150 nan 0.000 0.454 106 G N -0.207 108.614 108.800 0.036 0.000 2.440 106 G HA2 -0.276 3.685 3.960 0.001 0.000 0.218 106 G HA3 -0.276 3.685 3.960 0.001 0.000 0.218 106 G C 1.551 176.439 174.900 -0.020 0.000 1.154 106 G CA 1.085 46.198 45.100 0.021 0.000 0.767 106 G HN 0.627 nan 8.290 nan 0.000 0.552 107 K N -0.298 120.014 120.400 -0.147 0.000 2.293 107 K HA -0.167 4.154 4.320 0.001 0.000 0.204 107 K C 2.100 178.588 176.600 -0.187 0.000 1.045 107 K CA 1.148 57.296 56.287 -0.233 0.000 0.933 107 K CB -0.215 32.023 32.500 -0.437 0.000 0.736 107 K HN 0.392 nan 8.250 nan 0.000 0.463 108 H N 0.555 119.620 119.070 -0.008 0.000 2.363 108 H HA 0.002 4.559 4.556 0.001 0.000 0.301 108 H C 2.174 177.628 175.328 0.210 0.000 1.074 108 H CA 1.074 57.237 56.048 0.191 0.000 1.354 108 H CB -0.074 29.803 29.762 0.192 0.000 1.397 108 H HN 0.127 nan 8.280 nan 0.000 0.516 109 L N 0.615 121.971 121.223 0.223 0.000 2.042 109 L HA -0.226 4.115 4.340 0.001 0.000 0.210 109 L C 2.690 179.630 176.870 0.118 0.000 1.076 109 L CA 1.252 56.183 54.840 0.151 0.000 0.749 109 L CB -0.487 41.626 42.059 0.091 0.000 0.893 109 L HN 0.244 nan 8.230 nan 0.000 0.432 110 Q N 0.018 119.857 119.800 0.064 0.000 2.061 110 Q HA -0.205 4.136 4.340 0.001 0.000 0.204 110 Q C 2.344 178.364 176.000 0.033 0.000 0.984 110 Q CA 1.608 57.426 55.803 0.025 0.000 0.846 110 Q CB -0.366 28.356 28.738 -0.026 0.000 0.902 110 Q HN 0.574 nan 8.270 nan 0.000 0.421 111 A N 0.074 122.915 122.820 0.034 0.000 2.234 111 A HA 0.012 4.332 4.320 0.001 0.000 0.216 111 A C 1.551 179.217 177.584 0.136 0.000 1.167 111 A CA 1.317 53.351 52.037 -0.006 0.000 0.698 111 A CB -0.601 18.280 19.000 -0.198 0.000 0.779 111 A HN 0.584 nan 8.150 nan 0.000 0.475 112 G N -3.081 105.830 108.800 0.185 0.000 2.184 112 G HA2 0.182 4.143 3.960 0.001 0.000 0.206 112 G HA3 0.182 4.143 3.960 0.001 0.000 0.206 112 G C 0.365 175.409 174.900 0.241 0.000 0.995 112 G CA 0.195 45.410 45.100 0.191 0.000 0.651 112 G HN 1.559 nan 8.290 nan 0.000 0.511 113 A N -0.004 123.006 122.820 0.316 0.000 2.386 113 A HA 0.725 5.045 4.320 0.001 0.000 0.248 113 A C 1.227 178.896 177.584 0.142 0.000 1.082 113 A CA 1.021 53.178 52.037 0.200 0.000 0.789 113 A CB 0.442 19.534 19.000 0.154 0.000 1.025 113 A HN 0.354 nan 8.150 nan 0.000 0.490 114 K N 0.355 120.829 120.400 0.122 0.000 2.168 114 K HA 0.098 4.419 4.320 0.001 0.000 0.201 114 K C 0.145 176.811 176.600 0.109 0.000 1.049 114 K CA 0.901 57.273 56.287 0.141 0.000 0.974 114 K CB 0.111 32.764 32.500 0.254 0.000 0.792 114 K HN 0.606 nan 8.250 nan 0.000 0.463 115 K N 0.774 121.238 120.400 0.107 0.000 2.443 115 K HA 0.451 4.771 4.320 0.001 0.000 0.251 115 K C -1.426 175.174 176.600 0.000 0.000 0.972 115 K CA -0.719 55.613 56.287 0.076 0.000 0.833 115 K CB 3.066 35.655 32.500 0.148 0.000 1.317 115 K HN -0.271 nan 8.250 nan 0.000 0.441 116 V N 2.964 122.877 119.914 -0.001 0.000 2.419 116 V HA 0.255 4.376 4.120 0.001 0.000 0.287 116 V C -0.702 175.365 176.094 -0.044 0.000 1.017 116 V CA -0.742 61.524 62.300 -0.057 0.000 0.844 116 V CB 1.431 33.253 31.823 -0.002 0.000 1.011 116 V HN 0.613 nan 8.190 nan 0.000 0.429 117 L N 6.280 127.447 121.223 -0.093 0.000 2.261 117 L HA 0.541 4.882 4.340 0.001 0.000 0.289 117 L C -0.321 176.505 176.870 -0.074 0.000 1.059 117 L CA -0.289 54.502 54.840 -0.082 0.000 0.816 117 L CB 0.658 42.640 42.059 -0.128 0.000 1.191 117 L HN 0.532 nan 8.230 nan 0.000 0.431 118 I N 4.495 125.054 120.570 -0.018 0.000 2.322 118 I HA 0.019 4.190 4.170 0.001 0.000 0.292 118 I C 1.239 177.379 176.117 0.038 0.000 1.060 118 I CA -0.213 61.098 61.300 0.018 0.000 1.309 118 I CB 1.370 39.396 38.000 0.044 0.000 1.415 118 I HN 0.618 nan 8.210 nan 0.000 0.492 119 T N 2.913 117.496 114.554 0.048 0.000 3.658 119 T HA 0.430 4.780 4.350 0.001 0.000 0.250 119 T C 0.257 175.070 174.700 0.188 0.000 1.060 119 T CA -0.202 61.993 62.100 0.158 0.000 0.962 119 T CB -0.407 68.545 68.868 0.140 0.000 1.075 119 T HN 0.677 nan 8.240 nan 0.000 0.610 120 A N 0.442 123.330 122.820 0.114 0.000 2.536 120 A HA 0.802 5.122 4.320 0.001 0.000 0.293 120 A C -2.857 174.746 177.584 0.032 0.000 1.119 120 A CA -1.723 50.336 52.037 0.036 0.000 0.654 120 A CB 0.443 19.443 19.000 0.000 0.000 1.291 120 A HN 0.173 nan 8.150 nan 0.000 0.439 121 P HA 0.330 nan 4.420 nan 0.000 0.339 121 P C -0.729 176.569 177.300 -0.004 0.000 1.413 121 P CA 0.299 63.394 63.100 -0.008 0.000 0.833 121 P CB 0.260 31.945 31.700 -0.026 0.000 2.004 122 K N -1.069 119.335 120.400 0.007 0.000 2.615 122 K HA 0.577 4.898 4.320 0.001 0.000 0.249 122 K C -0.221 176.382 176.600 0.005 0.000 0.977 122 K CA 0.239 56.530 56.287 0.006 0.000 0.833 122 K CB 0.756 33.265 32.500 0.015 0.000 1.208 122 K HN 0.674 nan 8.250 nan 0.000 0.443 123 G N 3.021 111.819 108.800 -0.003 0.000 2.475 123 G HA2 -0.206 3.755 3.960 0.001 0.000 0.223 123 G HA3 -0.206 3.755 3.960 0.001 0.000 0.223 123 G C -1.300 173.594 174.900 -0.011 0.000 1.201 123 G CA -0.092 45.006 45.100 -0.003 0.000 0.962 123 G HN 0.697 nan 8.290 nan 0.000 0.586 124 D N 1.194 121.588 120.400 -0.009 0.000 2.468 124 D HA 0.585 5.226 4.640 0.001 0.000 0.218 124 D C 0.291 176.580 176.300 -0.020 0.000 1.155 124 D CA -0.103 53.888 54.000 -0.015 0.000 0.924 124 D CB -0.385 40.409 40.800 -0.009 0.000 1.029 124 D HN 0.608 nan 8.370 nan 0.000 0.515 125 I N 3.166 123.713 120.570 -0.038 0.000 2.827 125 I HA 0.307 4.478 4.170 0.001 0.000 0.298 125 I C -2.296 173.752 176.117 -0.114 0.000 1.235 125 I CA -2.482 58.787 61.300 -0.052 0.000 1.021 125 I CB 2.463 40.441 38.000 -0.036 0.000 1.259 125 I HN 0.130 nan 8.210 nan 0.000 0.427 126 P HA 0.155 nan 4.420 nan 0.000 0.271 126 P C -0.962 176.000 177.300 -0.563 0.000 1.233 126 P CA 0.132 63.003 63.100 -0.382 0.000 0.764 126 P CB 0.427 31.946 31.700 -0.302 0.000 0.825 127 T N 3.983 118.191 114.554 -0.576 0.000 2.779 127 T HA 0.490 4.841 4.350 0.001 0.000 0.280 127 T C -0.809 173.621 174.700 -0.451 0.000 0.987 127 T CA -0.185 61.677 62.100 -0.396 0.000 0.966 127 T CB 0.246 69.013 68.868 -0.168 0.000 0.933 127 T HN 0.105 nan 8.240 nan 0.000 0.442 128 Y N 0.902 121.212 120.300 0.016 0.000 2.442 128 Y HA 0.567 5.118 4.550 0.001 0.000 0.344 128 Y C -0.348 175.550 175.900 -0.004 0.000 0.976 128 Y CA -1.448 56.658 58.100 0.010 0.000 1.040 128 Y CB 1.641 40.104 38.460 0.005 0.000 1.228 128 Y HN 0.293 nan 8.280 nan 0.000 0.451 129 V N 3.632 123.645 119.914 0.164 0.000 2.305 129 V HA 0.195 4.316 4.120 0.001 0.000 0.275 129 V C -0.401 175.726 176.094 0.056 0.000 1.020 129 V CA -1.181 61.168 62.300 0.082 0.000 0.811 129 V CB 0.849 32.704 31.823 0.052 0.000 1.031 129 V HN 0.642 nan 8.190 nan 0.000 0.439 130 V N 4.877 124.808 119.914 0.028 0.000 2.699 130 V HA 0.189 4.310 4.120 0.001 0.000 0.296 130 V C 1.595 177.697 176.094 0.014 0.000 1.030 130 V CA 1.867 64.169 62.300 0.003 0.000 1.219 130 V CB -0.858 30.948 31.823 -0.028 0.000 0.848 130 V HN 1.282 nan 8.190 nan 0.000 0.468 131 G N 3.270 112.082 108.800 0.019 0.000 2.253 131 G HA2 -0.205 3.756 3.960 0.001 0.000 0.209 131 G HA3 -0.205 3.756 3.960 0.001 0.000 0.209 131 G C 0.350 175.270 174.900 0.034 0.000 0.997 131 G CA 0.050 45.166 45.100 0.027 0.000 0.640 131 G HN 0.735 nan 8.290 nan 0.000 0.496 132 V N 0.957 120.894 119.914 0.038 0.000 3.635 132 V HA 0.301 4.421 4.120 0.001 0.000 0.266 132 V C 1.002 177.128 176.094 0.053 0.000 1.316 132 V CA 1.565 63.890 62.300 0.040 0.000 1.060 132 V CB -0.185 31.657 31.823 0.032 0.000 0.820 132 V HN 0.948 nan 8.190 nan 0.000 0.447 133 N N -0.352 118.386 118.700 0.062 0.000 3.503 133 N HA -0.086 4.654 4.740 0.001 0.000 0.145 133 N C 0.792 176.330 175.510 0.047 0.000 1.029 133 N CA 0.373 53.468 53.050 0.075 0.000 2.824 133 N CB -0.362 38.200 38.487 0.125 0.000 1.282 133 N HN 0.275 nan 8.380 nan 0.000 0.780 134 E N 1.081 121.275 120.200 -0.010 0.000 2.418 134 E HA -0.151 4.199 4.350 0.001 0.000 0.197 134 E C 0.663 177.184 176.600 -0.131 0.000 1.026 134 E CA 0.910 57.243 56.400 -0.112 0.000 0.862 134 E CB -0.020 29.638 29.700 -0.070 0.000 0.799 134 E HN 0.649 nan 8.360 nan 0.000 0.518 135 E N 0.629 120.794 120.200 -0.059 0.000 2.358 135 E HA 0.019 4.370 4.350 0.001 0.000 0.195 135 E C 1.922 178.488 176.600 -0.057 0.000 1.010 135 E CA 0.623 57.000 56.400 -0.038 0.000 0.856 135 E CB -0.086 29.608 29.700 -0.010 0.000 0.795 135 E HN 0.482 nan 8.360 nan 0.000 0.504 136 G N 0.664 109.421 108.800 -0.071 0.000 2.471 136 G HA2 -0.230 3.731 3.960 0.001 0.000 0.219 136 G HA3 -0.230 3.731 3.960 0.001 0.000 0.219 136 G C 0.384 175.218 174.900 -0.110 0.000 1.125 136 G CA 0.005 45.101 45.100 -0.005 0.000 0.775 136 G HN 0.206 nan 8.290 nan 0.000 0.548 137 Y N 2.739 122.674 120.300 -0.608 0.000 2.550 137 Y HA 0.374 4.925 4.550 0.002 0.000 0.343 137 Y C 0.387 176.185 175.900 -0.170 0.000 1.245 137 Y CA 0.008 57.760 58.100 -0.579 0.000 1.462 137 Y CB 0.741 38.793 38.460 -0.680 0.000 1.340 137 Y HN 0.086 nan 8.280 nan 0.000 0.604 138 T N 1.430 115.381 114.554 -1.006 0.000 3.041 138 T HA 0.142 4.493 4.350 0.001 0.000 0.321 138 T C 0.027 174.130 174.700 -0.996 0.000 1.184 138 T CA -0.711 60.938 62.100 -0.751 0.000 1.050 138 T CB 0.857 69.542 68.868 -0.306 0.000 1.159 138 T HN 0.798 nan 8.240 nan 0.000 0.469 139 H N 2.379 121.042 119.070 -0.677 0.000 2.554 139 H HA 0.040 4.597 4.556 0.001 0.000 0.290 139 H C 1.983 177.157 175.328 -0.257 0.000 1.058 139 H CA 1.908 57.725 56.048 -0.385 0.000 1.224 139 H CB -0.248 29.364 29.762 -0.250 0.000 1.359 139 H HN 0.815 nan 8.280 nan 0.000 0.589 140 A N -0.136 122.511 122.820 -0.288 0.000 1.930 140 A HA -0.090 4.230 4.320 0.001 0.000 0.217 140 A C 0.894 178.383 177.584 -0.158 0.000 1.175 140 A CA 0.945 52.867 52.037 -0.191 0.000 0.627 140 A CB -0.019 18.910 19.000 -0.118 0.000 0.815 140 A HN 0.458 nan 8.150 nan 0.000 0.443 141 D N 0.676 121.008 120.400 -0.113 0.000 2.401 141 D HA 0.145 4.786 4.640 0.001 0.000 0.254 141 D C 1.139 177.462 176.300 0.038 0.000 1.192 141 D CA 1.055 55.078 54.000 0.039 0.000 0.885 141 D CB 1.134 42.078 40.800 0.240 0.000 1.147 141 D HN 0.448 nan 8.370 nan 0.000 0.478 142 T N -0.499 114.065 114.554 0.017 0.000 3.037 142 T HA 0.176 4.527 4.350 0.001 0.000 0.251 142 T C 0.969 175.700 174.700 0.051 0.000 1.079 142 T CA 0.113 62.221 62.100 0.014 0.000 1.067 142 T CB 0.415 69.282 68.868 -0.002 0.000 0.948 142 T HN 0.322 nan 8.240 nan 0.000 0.496 143 I N 2.557 123.163 120.570 0.061 0.000 2.497 143 I HA 0.499 4.670 4.170 0.001 0.000 0.284 143 I C -0.984 175.164 176.117 0.050 0.000 1.060 143 I CA -1.328 60.004 61.300 0.053 0.000 1.071 143 I CB 2.072 40.098 38.000 0.043 0.000 1.216 143 I HN 0.271 nan 8.210 nan 0.000 0.442 144 I N 2.754 123.353 120.570 0.049 0.000 2.785 144 I HA 0.769 4.940 4.170 0.001 0.000 0.302 144 I C -0.264 175.846 176.117 -0.011 0.000 1.069 144 I CA -0.590 60.720 61.300 0.016 0.000 1.045 144 I CB 2.352 40.428 38.000 0.127 0.000 1.236 144 I HN 0.508 nan 8.210 nan 0.000 0.429 145 S N 2.059 117.729 115.700 -0.051 0.000 2.482 145 S HA 0.387 4.857 4.470 0.001 0.000 0.303 145 S C -0.193 174.408 174.600 0.002 0.000 1.091 145 S CA -0.672 57.520 58.200 -0.014 0.000 1.057 145 S CB 1.539 64.728 63.200 -0.018 0.000 1.031 145 S HN 0.780 nan 8.310 nan 0.000 0.485 146 N N 2.370 121.103 118.700 0.055 0.000 2.346 146 N HA 0.418 5.159 4.740 0.001 0.000 0.225 146 N C 0.654 176.269 175.510 0.175 0.000 1.144 146 N CA 0.662 53.758 53.050 0.078 0.000 0.837 146 N CB -0.569 37.915 38.487 -0.006 0.000 1.069 146 N HN 1.147 nan 8.380 nan 0.000 0.487 147 A N -0.781 122.106 122.820 0.112 0.000 6.343 147 A HA -0.183 4.138 4.320 0.001 0.000 0.266 147 A C 0.420 178.066 177.584 0.104 0.000 2.062 147 A CA 0.659 52.747 52.037 0.085 0.000 0.719 147 A CB -1.990 17.048 19.000 0.063 0.000 1.093 147 A HN 0.759 nan 8.150 nan 0.000 0.380 148 S N -1.361 114.336 115.700 -0.006 0.000 2.693 148 S HA 0.466 4.937 4.470 0.001 0.000 0.276 148 S C 1.517 175.998 174.600 -0.199 0.000 1.192 148 S CA -0.044 58.063 58.200 -0.154 0.000 0.994 148 S CB 0.802 63.923 63.200 -0.131 0.000 1.012 148 S HN 2.297 nan 8.310 nan 0.000 0.550 149 C N -0.508 118.573 119.300 -0.364 0.000 2.425 149 C HA -0.015 4.446 4.460 0.001 0.000 0.277 149 C C 2.433 177.354 174.990 -0.114 0.000 1.280 149 C CA 0.995 59.908 59.018 -0.174 0.000 1.744 149 C CB -2.249 25.484 27.740 -0.012 0.000 1.989 149 C HN 0.885 nan 8.230 nan 0.000 0.491 150 T N 1.575 116.046 114.554 -0.137 0.000 2.698 150 T HA -0.102 4.249 4.350 0.001 0.000 0.260 150 T C 1.948 176.485 174.700 -0.271 0.000 1.044 150 T CA 2.394 64.336 62.100 -0.264 0.000 1.149 150 T CB -0.833 67.968 68.868 -0.111 0.000 0.864 150 T HN 0.647 nan 8.240 nan 0.000 0.419 151 T N 2.105 116.568 114.554 -0.152 0.000 2.653 151 T HA -0.178 4.173 4.350 0.001 0.000 0.268 151 T C 1.899 176.536 174.700 -0.105 0.000 1.035 151 T CA 1.616 63.647 62.100 -0.115 0.000 1.154 151 T CB -0.652 68.178 68.868 -0.064 0.000 0.862 151 T HN 0.397 nan 8.240 nan 0.000 0.441 152 N N -0.481 118.189 118.700 -0.050 0.000 2.513 152 N HA -0.088 4.653 4.740 0.001 0.000 0.187 152 N C 1.903 177.374 175.510 -0.065 0.000 1.056 152 N CA 0.894 53.945 53.050 0.003 0.000 0.907 152 N CB -0.115 38.462 38.487 0.151 0.000 0.954 152 N HN 0.521 nan 8.380 nan 0.000 0.445 153 C N -1.275 117.898 119.300 -0.211 0.000 2.587 153 C HA 0.226 4.687 4.460 0.001 0.000 0.287 153 C C 2.305 177.250 174.990 -0.075 0.000 1.374 153 C CA -0.243 58.645 59.018 -0.217 0.000 1.770 153 C CB -1.163 26.140 27.740 -0.729 0.000 2.137 153 C HN 0.397 nan 8.230 nan 0.000 0.550 154 L N 2.521 123.633 121.223 -0.185 0.000 2.079 154 L HA 0.066 4.406 4.340 0.001 0.000 0.210 154 L C 2.669 179.223 176.870 -0.526 0.000 1.081 154 L CA 2.459 57.083 54.840 -0.360 0.000 0.752 154 L CB -1.166 40.738 42.059 -0.258 0.000 0.896 154 L HN 0.505 nan 8.230 nan 0.000 0.433 155 A N -0.061 122.600 122.820 -0.264 0.000 1.841 155 A HA -0.162 4.158 4.320 0.001 0.000 0.216 155 A C 0.175 177.666 177.584 -0.156 0.000 1.199 155 A CA 2.043 53.964 52.037 -0.192 0.000 0.621 155 A CB -2.118 16.828 19.000 -0.090 0.000 0.835 155 A HN 0.392 nan 8.150 nan 0.000 0.445 156 P HA -0.241 nan 4.420 nan 0.000 0.219 156 P C 1.412 178.786 177.300 0.124 0.000 1.161 156 P CA 2.066 65.195 63.100 0.049 0.000 0.909 156 P CB -0.310 31.445 31.700 0.092 0.000 0.793 157 F N -2.603 117.380 119.950 0.054 0.000 2.780 157 F HA 0.102 4.630 4.527 0.001 0.000 0.299 157 F C 1.483 177.434 175.800 0.252 0.000 1.146 157 F CA 0.285 58.389 58.000 0.175 0.000 1.428 157 F CB -1.343 37.605 39.000 -0.086 0.000 1.115 157 F HN -0.270 nan 8.300 nan 0.000 0.583 158 V N 1.477 121.206 119.914 -0.308 0.000 2.407 158 V HA -0.206 3.915 4.120 0.001 0.000 0.245 158 V C 2.707 178.796 176.094 -0.008 0.000 1.041 158 V CA 1.993 64.166 62.300 -0.211 0.000 1.040 158 V CB -0.589 31.058 31.823 -0.294 0.000 0.671 158 V HN 0.451 nan 8.190 nan 0.000 0.455 159 K N 0.539 120.939 120.400 -0.000 0.000 2.044 159 K HA -0.214 4.106 4.320 0.001 0.000 0.210 159 K C 2.017 178.671 176.600 0.090 0.000 1.049 159 K CA 2.311 58.622 56.287 0.040 0.000 0.927 159 K CB -0.383 32.142 32.500 0.041 0.000 0.713 159 K HN 0.310 nan 8.250 nan 0.000 0.443 160 V N 1.938 121.950 119.914 0.163 0.000 2.324 160 V HA -0.287 3.834 4.120 0.001 0.000 0.250 160 V C 2.498 178.688 176.094 0.161 0.000 1.060 160 V CA 1.853 64.266 62.300 0.188 0.000 1.042 160 V CB -0.519 31.514 31.823 0.350 0.000 0.650 160 V HN 0.330 nan 8.190 nan 0.000 0.450 161 L N 0.006 121.349 121.223 0.200 0.000 1.948 161 L HA -0.197 4.144 4.340 0.001 0.000 0.212 161 L C 2.541 179.550 176.870 0.232 0.000 1.074 161 L CA 2.324 57.298 54.840 0.223 0.000 0.753 161 L CB -0.805 41.347 42.059 0.155 0.000 0.888 161 L HN 0.396 nan 8.230 nan 0.000 0.432 162 D N -0.028 120.448 120.400 0.126 0.000 2.126 162 D HA -0.335 4.306 4.640 0.001 0.000 0.190 162 D C 2.075 178.408 176.300 0.055 0.000 1.001 162 D CA 1.579 55.628 54.000 0.083 0.000 0.841 162 D CB -0.107 40.718 40.800 0.041 0.000 0.949 162 D HN 0.225 nan 8.370 nan 0.000 0.446 163 Q N -1.166 118.659 119.800 0.040 0.000 2.591 163 Q HA -0.156 4.185 4.340 0.001 0.000 0.219 163 Q C 1.083 177.052 176.000 -0.052 0.000 0.981 163 Q CA 0.921 56.725 55.803 0.003 0.000 0.945 163 Q CB 0.042 28.789 28.738 0.016 0.000 0.985 163 Q HN 0.101 nan 8.270 nan 0.000 0.542 164 K N -2.184 118.169 120.400 -0.078 0.000 2.705 164 K HA 0.157 4.478 4.320 0.001 0.000 0.197 164 K C 0.199 176.445 176.600 -0.591 0.000 1.624 164 K CA 0.292 56.375 56.287 -0.340 0.000 1.197 164 K CB 0.404 32.645 32.500 -0.432 0.000 1.603 164 K HN 0.146 nan 8.250 nan 0.000 0.597 165 F N 0.109 120.030 119.950 -0.049 0.000 2.784 165 F HA 0.414 4.942 4.527 0.001 0.000 0.323 165 F C 0.460 176.247 175.800 -0.023 0.000 1.085 165 F CA -0.067 57.909 58.000 -0.040 0.000 1.196 165 F CB 1.749 40.716 39.000 -0.056 0.000 1.053 165 F HN 0.058 nan 8.300 nan 0.000 0.578 166 G N 2.812 111.694 108.800 0.138 0.000 3.038 166 G HA2 -0.246 3.715 3.960 0.001 0.000 0.241 166 G HA3 -0.246 3.715 3.960 0.001 0.000 0.241 166 G C -0.390 174.557 174.900 0.079 0.000 0.968 166 G CA -0.714 44.434 45.100 0.079 0.000 0.949 166 G HN 0.258 nan 8.290 nan 0.000 0.394 167 I N 2.945 123.552 120.570 0.062 0.000 2.505 167 I HA 0.122 4.293 4.170 0.001 0.000 0.287 167 I C 1.849 177.982 176.117 0.027 0.000 1.104 167 I CA -0.370 60.955 61.300 0.041 0.000 1.387 167 I CB 0.574 38.590 38.000 0.026 0.000 1.404 167 I HN 0.453 nan 8.210 nan 0.000 0.528 168 I N 6.085 126.670 120.570 0.025 0.000 2.296 168 I HA -0.068 4.103 4.170 0.001 0.000 0.242 168 I C 0.760 176.883 176.117 0.010 0.000 1.087 168 I CA 1.057 62.368 61.300 0.018 0.000 1.393 168 I CB 0.067 38.078 38.000 0.019 0.000 1.093 168 I HN 0.651 nan 8.210 nan 0.000 0.421 169 K N -0.279 120.126 120.400 0.008 0.000 2.607 169 K HA 0.683 5.004 4.320 0.001 0.000 0.287 169 K C -0.938 175.663 176.600 0.002 0.000 0.996 169 K CA -0.968 55.320 56.287 0.003 0.000 0.876 169 K CB 1.831 34.332 32.500 0.003 0.000 1.496 169 K HN 0.036 nan 8.250 nan 0.000 0.415 170 G N 0.565 109.364 108.800 -0.002 0.000 2.443 170 G HA2 0.385 4.346 3.960 0.001 0.000 0.303 170 G HA3 0.385 4.346 3.960 0.001 0.000 0.303 170 G C -1.022 173.875 174.900 -0.004 0.000 1.613 170 G CA -0.235 44.864 45.100 -0.001 0.000 0.879 170 G HN 0.880 nan 8.290 nan 0.000 0.632 171 T N -1.460 113.093 114.554 -0.001 0.000 2.923 171 T HA 0.887 5.237 4.350 0.001 0.000 0.281 171 T C 0.078 174.779 174.700 0.002 0.000 0.995 171 T CA -0.204 61.894 62.100 -0.003 0.000 0.985 171 T CB 1.789 70.656 68.868 -0.002 0.000 1.114 171 T HN 1.883 nan 8.240 nan 0.000 0.548 172 M N -1.157 118.443 119.600 0.000 0.000 2.562 172 M HA 0.678 5.159 4.480 0.001 0.000 0.281 172 M C -1.487 174.816 176.300 0.006 0.000 1.195 172 M CA -0.583 54.722 55.300 0.010 0.000 0.888 172 M CB 1.510 34.117 32.600 0.011 0.000 1.731 172 M HN 0.525 nan 8.290 nan 0.000 0.493 173 T N 0.850 115.411 114.554 0.012 0.000 2.928 173 T HA 0.648 4.999 4.350 0.001 0.000 0.296 173 T C -1.261 173.453 174.700 0.024 0.000 1.000 173 T CA -0.613 61.493 62.100 0.010 0.000 0.989 173 T CB 1.693 70.562 68.868 0.002 0.000 1.005 173 T HN 0.887 nan 8.240 nan 0.000 0.442 174 T N 2.569 117.147 114.554 0.040 0.000 2.770 174 T HA 0.380 4.731 4.350 0.001 0.000 0.297 174 T C -0.034 174.717 174.700 0.085 0.000 0.997 174 T CA -0.383 61.768 62.100 0.085 0.000 0.949 174 T CB 0.155 69.109 68.868 0.144 0.000 0.941 174 T HN 0.493 nan 8.240 nan 0.000 0.457 175 T N 6.578 121.160 114.554 0.047 0.000 2.743 175 T HA 0.180 4.531 4.350 0.001 0.000 0.290 175 T C -0.287 174.463 174.700 0.083 0.000 0.908 175 T CA -0.124 62.002 62.100 0.043 0.000 1.092 175 T CB -0.337 68.524 68.868 -0.012 0.000 0.882 175 T HN 0.604 nan 8.240 nan 0.000 0.531 176 H N 2.081 121.143 119.070 -0.013 0.000 2.492 176 H HA 0.368 4.925 4.556 0.002 0.000 0.345 176 H C 0.044 175.354 175.328 -0.029 0.000 1.136 176 H CA -0.674 55.360 56.048 -0.023 0.000 1.202 176 H CB 1.432 31.209 29.762 0.026 0.000 1.524 176 H HN 0.516 nan 8.280 nan 0.000 0.506 177 S N 2.852 118.292 115.700 -0.433 0.000 2.580 177 S HA 0.004 4.475 4.470 0.001 0.000 0.266 177 S C -0.388 174.100 174.600 -0.187 0.000 1.354 177 S CA -0.414 57.567 58.200 -0.364 0.000 1.008 177 S CB 0.102 63.029 63.200 -0.455 0.000 0.898 177 S HN 0.466 nan 8.310 nan 0.000 0.555 178 Y N -0.173 120.114 120.300 -0.023 0.000 2.295 178 Y HA 0.669 5.220 4.550 0.001 0.000 0.331 178 Y C 0.591 176.515 175.900 0.040 0.000 1.311 178 Y CA -1.107 57.016 58.100 0.038 0.000 1.430 178 Y CB -0.478 38.000 38.460 0.029 0.000 1.339 178 Y HN 0.641 nan 8.280 nan 0.000 0.552 179 T N -3.651 111.121 114.554 0.364 0.000 2.841 179 T HA 0.462 4.812 4.350 0.001 0.000 0.296 179 T C 1.006 175.808 174.700 0.170 0.000 1.166 179 T CA -0.565 61.682 62.100 0.244 0.000 1.007 179 T CB 1.183 70.163 68.868 0.186 0.000 1.253 179 T HN 0.937 nan 8.240 nan 0.000 0.511 180 G N 0.276 109.149 108.800 0.122 0.000 2.562 180 G HA2 -0.298 3.662 3.960 0.001 0.000 0.223 180 G HA3 -0.298 3.662 3.960 0.001 0.000 0.223 180 G C 1.117 176.056 174.900 0.065 0.000 1.102 180 G CA 1.237 46.382 45.100 0.074 0.000 0.742 180 G HN 0.921 nan 8.290 nan 0.000 0.587 181 D N 0.114 120.567 120.400 0.089 0.000 2.218 181 D HA -0.048 4.593 4.640 0.001 0.000 0.204 181 D C 1.333 177.736 176.300 0.170 0.000 0.976 181 D CA 0.466 54.536 54.000 0.117 0.000 0.853 181 D CB 0.055 40.933 40.800 0.131 0.000 0.939 181 D HN 0.371 nan 8.370 nan 0.000 0.481 182 Q N 0.061 119.928 119.800 0.112 0.000 2.368 182 Q HA 0.203 4.544 4.340 0.001 0.000 0.237 182 Q C -0.069 175.963 176.000 0.054 0.000 0.987 182 Q CA -0.330 55.520 55.803 0.079 0.000 0.896 182 Q CB 0.969 29.719 28.738 0.020 0.000 1.241 182 Q HN -0.052 nan 8.270 nan 0.000 0.485 183 R N 1.633 122.167 120.500 0.057 0.000 2.308 183 R HA 0.068 4.409 4.340 0.001 0.000 0.305 183 R C 0.622 176.898 176.300 -0.040 0.000 1.053 183 R CA -0.215 55.903 56.100 0.029 0.000 0.957 183 R CB 0.745 31.081 30.300 0.060 0.000 1.022 183 R HN 0.597 nan 8.270 nan 0.000 0.461 184 L N 3.257 124.446 121.223 -0.057 0.000 2.201 184 L HA 0.100 4.441 4.340 0.001 0.000 0.212 184 L C 0.101 176.934 176.870 -0.062 0.000 1.105 184 L CA 1.741 56.527 54.840 -0.091 0.000 0.775 184 L CB 0.151 42.163 42.059 -0.080 0.000 0.913 184 L HN 0.419 nan 8.230 nan 0.000 0.440 185 L N -0.337 120.866 121.223 -0.034 0.000 2.482 185 L HA 0.278 4.619 4.340 0.001 0.000 0.263 185 L C -0.849 176.015 176.870 -0.010 0.000 0.957 185 L CA -1.137 53.689 54.840 -0.022 0.000 0.836 185 L CB 1.749 43.798 42.059 -0.018 0.000 1.324 185 L HN -0.247 nan 8.230 nan 0.000 0.406 186 D N 3.068 123.463 120.400 -0.007 0.000 4.265 186 D HA 0.154 4.795 4.640 0.001 0.000 0.234 186 D C -0.093 176.212 176.300 0.008 0.000 1.386 186 D CA 0.940 54.940 54.000 0.000 0.000 0.885 186 D CB 0.247 41.046 40.800 -0.001 0.000 1.239 186 D HN 0.585 nan 8.370 nan 0.000 0.681 187 A N 1.926 124.758 122.820 0.020 0.000 2.566 187 A HA 0.664 4.984 4.320 0.001 0.000 0.292 187 A C 0.444 178.058 177.584 0.050 0.000 1.112 187 A CA -0.750 51.303 52.037 0.025 0.000 0.707 187 A CB 1.324 20.335 19.000 0.018 0.000 1.302 187 A HN 0.296 nan 8.150 nan 0.000 0.409 191 R N 0.708 121.433 120.500 0.376 0.000 2.313 191 R HA 0.087 4.428 4.340 0.001 0.000 0.199 191 R C -0.519 175.893 176.300 0.186 0.000 0.958 191 R CA 0.612 56.837 56.100 0.208 0.000 1.047 191 R CB 0.418 30.786 30.300 0.113 0.000 0.955 191 R HN 0.160 nan 8.270 nan 0.000 0.481 192 D N 1.049 121.568 120.400 0.198 0.000 2.404 192 D HA 0.107 4.748 4.640 0.001 0.000 0.267 192 D C 0.493 176.704 176.300 -0.149 0.000 1.194 192 D CA -0.556 53.401 54.000 -0.072 0.000 0.910 192 D CB 1.103 41.769 40.800 -0.224 0.000 1.090 192 D HN 0.028 nan 8.370 nan 0.000 0.511 193 L N 2.230 123.424 121.223 -0.048 0.000 2.563 193 L HA -0.146 4.194 4.340 0.001 0.000 0.230 193 L C 2.383 179.212 176.870 -0.069 0.000 1.162 193 L CA 1.055 55.872 54.840 -0.040 0.000 0.812 193 L CB -0.541 41.511 42.059 -0.012 0.000 0.935 193 L HN 0.208 nan 8.230 nan 0.000 0.451 194 R N -0.230 120.206 120.500 -0.106 0.000 2.051 194 R HA 0.131 4.472 4.340 0.001 0.000 0.218 194 R C 2.205 178.420 176.300 -0.142 0.000 1.188 194 R CA 0.521 56.565 56.100 -0.093 0.000 0.992 194 R CB -0.453 29.801 30.300 -0.076 0.000 0.883 194 R HN 0.295 nan 8.270 nan 0.000 0.444 195 R N 1.127 121.474 120.500 -0.256 0.000 2.211 195 R HA -0.063 4.278 4.340 0.001 0.000 0.240 195 R C 1.971 178.088 176.300 -0.305 0.000 1.144 195 R CA 1.205 57.100 56.100 -0.342 0.000 0.992 195 R CB -0.350 29.560 30.300 -0.650 0.000 0.869 195 R HN 0.209 nan 8.270 nan 0.000 0.462 196 A N 1.140 123.806 122.820 -0.257 0.000 2.168 196 A HA -0.031 4.290 4.320 0.001 0.000 0.215 196 A C 0.677 178.253 177.584 -0.014 0.000 1.152 196 A CA 0.492 52.506 52.037 -0.037 0.000 0.716 196 A CB 0.009 19.023 19.000 0.024 0.000 0.794 196 A HN 0.012 nan 8.150 nan 0.000 0.465 197 R N -1.690 118.785 120.500 -0.041 0.000 2.543 197 R HA 0.501 4.842 4.340 0.001 0.000 0.268 197 R C 1.541 177.826 176.300 -0.025 0.000 1.067 197 R CA 0.220 56.306 56.100 -0.025 0.000 1.142 197 R CB -0.255 30.030 30.300 -0.025 0.000 1.110 197 R HN 0.167 nan 8.270 nan 0.000 0.549 198 A N 1.345 124.152 122.820 -0.021 0.000 2.040 198 A HA -0.361 3.960 4.320 0.001 0.000 0.232 198 A C 1.696 179.249 177.584 -0.052 0.000 1.545 198 A CA 4.176 56.196 52.037 -0.029 0.000 0.720 198 A CB -0.714 18.276 19.000 -0.016 0.000 0.833 198 A HN 1.204 nan 8.150 nan 0.000 0.533 199 A N -4.427 118.369 122.820 -0.040 0.000 1.691 199 A HA -0.385 3.936 4.320 0.001 0.000 0.227 199 A C 1.892 179.461 177.584 -0.026 0.000 0.423 199 A CA 2.215 54.217 52.037 -0.058 0.000 1.102 199 A CB -2.282 16.615 19.000 -0.172 0.000 1.455 199 A HN 1.349 nan 8.150 nan 0.000 0.714 200 C N -0.161 119.100 119.300 -0.066 0.000 2.697 200 C HA 0.536 4.997 4.460 0.001 0.000 0.267 200 C C 1.818 176.836 174.990 0.047 0.000 1.278 200 C CA 0.906 59.937 59.018 0.022 0.000 1.708 200 C CB -1.025 26.700 27.740 -0.026 0.000 1.860 200 C HN 0.593 nan 8.230 nan 0.000 0.589 201 L N 0.057 121.294 121.223 0.024 0.000 2.858 201 L HA 0.305 4.646 4.340 0.001 0.000 0.251 201 L C -0.479 176.407 176.870 0.026 0.000 1.149 201 L CA 0.262 55.116 54.840 0.023 0.000 0.955 201 L CB -0.385 41.679 42.059 0.009 0.000 1.289 201 L HN 0.278 nan 8.230 nan 0.000 0.542 202 N N -0.191 118.529 118.700 0.033 0.000 2.774 202 N HA 0.545 5.286 4.740 0.001 0.000 0.264 202 N C -1.040 174.497 175.510 0.044 0.000 1.415 202 N CA -0.637 52.431 53.050 0.030 0.000 0.815 202 N CB 1.885 40.382 38.487 0.016 0.000 1.514 202 N HN -0.089 nan 8.380 nan 0.000 0.523 203 I N 1.313 121.903 120.570 0.034 0.000 2.307 203 I HA 0.308 4.479 4.170 0.001 0.000 0.289 203 I C -0.810 175.324 176.117 0.028 0.000 1.021 203 I CA -0.878 60.444 61.300 0.037 0.000 1.224 203 I CB 0.792 38.809 38.000 0.028 0.000 1.376 203 I HN 0.156 nan 8.210 nan 0.000 0.470 204 V N 7.615 127.550 119.914 0.035 0.000 2.333 204 V HA 0.311 4.432 4.120 0.001 0.000 0.274 204 V C -2.402 173.699 176.094 0.012 0.000 1.028 204 V CA -2.098 60.211 62.300 0.016 0.000 0.851 204 V CB 0.692 32.522 31.823 0.013 0.000 1.000 204 V HN 0.538 nan 8.190 nan 0.000 0.456 205 P HA 0.375 nan 4.420 nan 0.000 0.282 205 P C -0.161 177.130 177.300 -0.016 0.000 1.262 205 P CA 0.333 63.431 63.100 -0.003 0.000 0.773 205 P CB 1.043 32.739 31.700 -0.006 0.000 0.879 206 T N 1.728 116.272 114.554 -0.017 0.000 2.865 206 T HA 0.531 4.882 4.350 0.001 0.000 0.294 206 T C -0.533 174.149 174.700 -0.030 0.000 1.119 206 T CA -0.423 61.658 62.100 -0.031 0.000 1.007 206 T CB 0.812 69.659 68.868 -0.036 0.000 1.225 206 T HN 0.111 nan 8.240 nan 0.000 0.515 207 S N 0.976 116.656 115.700 -0.033 0.000 2.654 207 S HA 0.716 5.187 4.470 0.001 0.000 0.283 207 S C -0.405 174.168 174.600 -0.044 0.000 1.180 207 S CA -0.598 57.582 58.200 -0.033 0.000 1.021 207 S CB 1.628 64.812 63.200 -0.026 0.000 1.018 207 S HN 0.758 nan 8.310 nan 0.000 0.532 208 T N -0.098 114.427 114.554 -0.048 0.000 2.900 208 T HA 0.563 4.914 4.350 0.001 0.000 0.295 208 T C 1.054 175.723 174.700 -0.052 0.000 1.044 208 T CA -0.272 61.790 62.100 -0.063 0.000 0.995 208 T CB 1.211 70.029 68.868 -0.085 0.000 1.072 208 T HN 0.608 nan 8.240 nan 0.000 0.473 209 G N 1.454 110.221 108.800 -0.055 0.000 2.453 209 G HA2 0.192 4.153 3.960 0.001 0.000 0.215 209 G HA3 0.192 4.153 3.960 0.001 0.000 0.215 209 G C 1.790 176.658 174.900 -0.053 0.000 1.147 209 G CA 0.799 45.871 45.100 -0.047 0.000 0.802 209 G HN 1.000 nan 8.290 nan 0.000 0.535 210 A N 1.307 124.088 122.820 -0.066 0.000 2.067 210 A HA -0.047 4.274 4.320 0.001 0.000 0.224 210 A C 2.694 180.238 177.584 -0.067 0.000 1.172 210 A CA 2.517 54.510 52.037 -0.073 0.000 0.662 210 A CB -0.721 18.225 19.000 -0.089 0.000 0.814 210 A HN 0.846 nan 8.150 nan 0.000 0.468 211 A N -0.414 122.373 122.820 -0.056 0.000 1.841 211 A HA -0.195 4.126 4.320 0.001 0.000 0.216 211 A C 2.126 179.683 177.584 -0.046 0.000 1.199 211 A CA 1.910 53.918 52.037 -0.048 0.000 0.621 211 A CB -0.471 18.507 19.000 -0.037 0.000 0.835 211 A HN 0.561 nan 8.150 nan 0.000 0.445 212 K N -0.530 119.847 120.400 -0.039 0.000 2.228 212 K HA 0.182 4.503 4.320 0.001 0.000 0.202 212 K C 2.142 178.720 176.600 -0.037 0.000 1.051 212 K CA 0.702 56.969 56.287 -0.034 0.000 0.960 212 K CB -0.201 32.283 32.500 -0.027 0.000 0.743 212 K HN 0.425 nan 8.250 nan 0.000 0.458 213 A N 1.316 124.110 122.820 -0.042 0.000 2.024 213 A HA -0.125 4.196 4.320 0.001 0.000 0.220 213 A C 2.277 179.835 177.584 -0.044 0.000 1.164 213 A CA 1.221 53.233 52.037 -0.042 0.000 0.643 213 A CB -0.646 18.326 19.000 -0.046 0.000 0.806 213 A HN 0.042 nan 8.150 nan 0.000 0.451 214 V N -0.026 119.855 119.914 -0.054 0.000 2.231 214 V HA -0.344 3.777 4.120 0.001 0.000 0.248 214 V C 3.067 179.136 176.094 -0.042 0.000 1.054 214 V CA 2.188 64.451 62.300 -0.061 0.000 1.015 214 V CB -1.437 30.338 31.823 -0.080 0.000 0.638 214 V HN 0.639 nan 8.190 nan 0.000 0.444 215 A N -0.372 122.426 122.820 -0.036 0.000 2.009 215 A HA -0.249 4.072 4.320 0.001 0.000 0.222 215 A C 2.225 179.798 177.584 -0.019 0.000 1.175 215 A CA 2.040 54.062 52.037 -0.025 0.000 0.651 215 A CB -0.662 18.325 19.000 -0.022 0.000 0.815 215 A HN 0.423 nan 8.150 nan 0.000 0.459 216 L N -0.124 121.085 121.223 -0.024 0.000 2.043 216 L HA -0.182 4.159 4.340 0.001 0.000 0.212 216 L C 2.529 179.391 176.870 -0.013 0.000 1.075 216 L CA 2.715 57.540 54.840 -0.025 0.000 0.752 216 L CB -0.807 41.230 42.059 -0.037 0.000 0.891 216 L HN 0.538 nan 8.230 nan 0.000 0.432 217 V N -4.744 115.166 119.914 -0.006 0.000 3.644 217 V HA 0.160 4.281 4.120 0.001 0.000 0.267 217 V C 1.123 177.229 176.094 0.021 0.000 1.277 217 V CA 0.024 62.337 62.300 0.021 0.000 1.096 217 V CB 0.396 32.237 31.823 0.030 0.000 0.828 217 V HN 0.177 nan 8.190 nan 0.000 0.446 218 L N 1.170 122.394 121.223 0.002 0.000 2.637 218 L HA 0.425 4.766 4.340 0.001 0.000 0.241 218 L C -1.657 175.212 176.870 -0.002 0.000 1.398 218 L CA -1.466 53.374 54.840 0.000 0.000 0.895 218 L CB 1.508 43.558 42.059 -0.014 0.000 1.183 218 L HN 0.084 nan 8.230 nan 0.000 0.497 219 P HA -0.284 nan 4.420 nan 0.000 0.222 219 P C 1.247 178.547 177.300 0.000 0.000 1.154 219 P CA 1.585 64.687 63.100 0.003 0.000 0.874 219 P CB 0.226 31.932 31.700 0.010 0.000 0.787 220 N N -1.266 117.435 118.700 0.002 0.000 2.149 220 N HA -0.122 4.619 4.740 0.001 0.000 0.188 220 N C 1.086 176.594 175.510 -0.003 0.000 1.019 220 N CA 0.954 54.005 53.050 0.001 0.000 0.857 220 N CB -0.526 37.963 38.487 0.003 0.000 0.997 220 N HN -0.060 nan 8.380 nan 0.000 0.426 221 L N 1.082 122.301 121.223 -0.008 0.000 2.645 221 L HA 0.118 4.459 4.340 0.001 0.000 0.235 221 L C 0.485 177.347 176.870 -0.014 0.000 1.150 221 L CA 0.396 55.229 54.840 -0.012 0.000 0.911 221 L CB -1.748 40.297 42.059 -0.023 0.000 1.077 221 L HN 0.237 nan 8.230 nan 0.000 0.438 222 K N 1.107 121.500 120.400 -0.011 0.000 2.473 222 K HA 0.103 4.424 4.320 0.001 0.000 0.277 222 K C 1.261 177.855 176.600 -0.010 0.000 1.052 222 K CA 0.919 57.200 56.287 -0.011 0.000 1.114 222 K CB 0.096 32.592 32.500 -0.008 0.000 0.869 222 K HN 0.398 nan 8.250 nan 0.000 0.481 223 G N 3.700 112.492 108.800 -0.013 0.000 2.168 223 G HA2 -0.316 3.645 3.960 0.001 0.000 0.257 223 G HA3 -0.316 3.645 3.960 0.001 0.000 0.257 223 G C 0.482 175.375 174.900 -0.010 0.000 0.997 223 G CA 0.906 45.999 45.100 -0.011 0.000 0.708 223 G HN 0.774 nan 8.290 nan 0.000 0.520 224 K N -1.123 119.270 120.400 -0.012 0.000 2.348 224 K HA 0.399 4.720 4.320 0.001 0.000 0.194 224 K C 0.987 177.579 176.600 -0.014 0.000 1.052 224 K CA 0.241 56.522 56.287 -0.010 0.000 1.004 224 K CB 0.501 32.996 32.500 -0.008 0.000 0.873 224 K HN 0.401 nan 8.250 nan 0.000 0.523 225 L N 0.994 122.205 121.223 -0.021 0.000 2.333 225 L HA 0.462 4.802 4.340 0.001 0.000 0.269 225 L C -0.556 176.299 176.870 -0.025 0.000 1.010 225 L CA -1.088 53.737 54.840 -0.026 0.000 0.818 225 L CB 1.559 43.594 42.059 -0.040 0.000 1.306 225 L HN 0.037 nan 8.230 nan 0.000 0.430 226 N N 0.301 118.987 118.700 -0.023 0.000 3.993 226 N HA 0.487 5.227 4.740 0.001 0.000 0.204 226 N C -1.547 173.952 175.510 -0.018 0.000 1.071 226 N CA -0.026 53.011 53.050 -0.022 0.000 1.076 226 N CB 2.377 40.853 38.487 -0.017 0.000 1.644 226 N HN 0.834 nan 8.380 nan 0.000 0.650 227 G N 1.123 109.911 108.800 -0.020 0.000 2.663 227 G HA2 0.661 4.622 3.960 0.001 0.000 0.299 227 G HA3 0.661 4.622 3.960 0.001 0.000 0.299 227 G C -0.651 174.239 174.900 -0.018 0.000 1.372 227 G CA -0.537 44.554 45.100 -0.015 0.000 0.781 227 G HN 0.667 nan 8.290 nan 0.000 0.491 228 I N -2.979 117.583 120.570 -0.013 0.000 3.786 228 I HA 0.993 5.163 4.170 0.001 0.000 0.267 228 I C -0.128 175.981 176.117 -0.013 0.000 1.209 228 I CA -1.445 59.846 61.300 -0.015 0.000 1.157 228 I CB 1.965 39.958 38.000 -0.010 0.000 1.399 228 I HN 1.039 nan 8.210 nan 0.000 0.502 229 A N 1.215 124.028 122.820 -0.011 0.000 2.594 229 A HA 0.779 5.100 4.320 0.001 0.000 0.295 229 A C -1.473 176.121 177.584 0.016 0.000 1.071 229 A CA -0.604 51.432 52.037 -0.001 0.000 0.685 229 A CB 1.717 20.696 19.000 -0.035 0.000 1.285 229 A HN 0.658 nan 8.150 nan 0.000 0.405 230 L N 2.301 123.549 121.223 0.042 0.000 2.372 230 L HA 0.462 4.803 4.340 0.001 0.000 0.273 230 L C -0.232 176.688 176.870 0.083 0.000 0.989 230 L CA -0.801 54.067 54.840 0.047 0.000 0.841 230 L CB 1.670 43.749 42.059 0.034 0.000 1.225 230 L HN 0.666 nan 8.230 nan 0.000 0.414 231 R N 3.518 124.070 120.500 0.087 0.000 2.325 231 R HA 0.271 4.612 4.340 0.001 0.000 0.323 231 R C -0.334 176.033 176.300 0.112 0.000 1.177 231 R CA -0.230 55.946 56.100 0.126 0.000 1.018 231 R CB 0.659 31.037 30.300 0.131 0.000 1.070 231 R HN 0.448 nan 8.270 nan 0.000 0.495 232 V N 0.657 120.624 119.914 0.089 0.000 2.713 232 V HA 0.418 4.539 4.120 0.001 0.000 0.307 232 V C -2.174 173.973 176.094 0.089 0.000 1.052 232 V CA -3.027 59.319 62.300 0.077 0.000 0.967 232 V CB 1.574 33.423 31.823 0.044 0.000 1.019 232 V HN 0.366 nan 8.190 nan 0.000 0.459 233 P HA 0.103 nan 4.420 nan 0.000 0.229 233 P C -0.229 177.072 177.300 0.002 0.000 1.485 233 P CA 0.959 64.172 63.100 0.187 0.000 1.217 233 P CB -0.814 30.976 31.700 0.150 0.000 1.852 234 T N -1.569 112.801 114.554 -0.306 0.000 3.041 234 T HA 0.356 4.707 4.350 0.001 0.000 0.321 234 T C -2.567 171.596 174.700 -0.894 0.000 1.184 234 T CA -2.066 59.787 62.100 -0.412 0.000 1.050 234 T CB 2.421 71.152 68.868 -0.228 0.000 1.159 234 T HN -0.143 nan 8.240 nan 0.000 0.469 235 P HA 0.122 nan 4.420 nan 0.000 0.237 235 P C -0.014 177.088 177.300 -0.329 0.000 1.178 235 P CA 0.512 63.260 63.100 -0.587 0.000 0.766 235 P CB 0.090 31.680 31.700 -0.184 0.000 0.876 236 N N -1.518 117.010 118.700 -0.287 0.000 3.322 236 N HA 0.241 4.982 4.740 0.001 0.000 0.233 236 N C -1.844 173.560 175.510 -0.176 0.000 1.399 236 N CA -0.265 52.668 53.050 -0.194 0.000 0.894 236 N CB 0.961 39.391 38.487 -0.096 0.000 1.440 236 N HN -0.285 nan 8.380 nan 0.000 0.503 237 V N 0.129 119.948 119.914 -0.158 0.000 3.379 237 V HA -0.093 4.028 4.120 0.001 0.000 0.484 237 V C -0.673 175.283 176.094 -0.229 0.000 0.682 237 V CA 0.537 62.754 62.300 -0.137 0.000 2.029 237 V CB -1.542 30.253 31.823 -0.047 0.000 2.475 237 V HN 0.783 nan 8.190 nan 0.000 0.502 238 S N 2.479 117.906 115.700 -0.454 0.000 2.661 238 S HA 0.896 5.367 4.470 0.001 0.000 0.285 238 S C -0.532 173.732 174.600 -0.559 0.000 1.138 238 S CA -0.280 57.617 58.200 -0.504 0.000 0.855 238 S CB 2.585 65.409 63.200 -0.627 0.000 1.136 238 S HN 1.591 nan 8.310 nan 0.000 0.484 239 V N 1.379 121.111 119.914 -0.302 0.000 2.735 239 V HA 0.813 4.934 4.120 0.001 0.000 0.310 239 V C -0.921 175.128 176.094 -0.076 0.000 1.061 239 V CA -0.576 61.528 62.300 -0.328 0.000 0.913 239 V CB 1.835 33.155 31.823 -0.838 0.000 1.005 239 V HN 0.726 nan 8.190 nan 0.000 0.428 240 V N 4.782 124.722 119.914 0.045 0.000 2.547 240 V HA 0.662 4.783 4.120 0.001 0.000 0.299 240 V C -0.691 175.395 176.094 -0.014 0.000 1.040 240 V CA -0.212 62.154 62.300 0.110 0.000 0.913 240 V CB 2.019 33.993 31.823 0.251 0.000 0.992 240 V HN 1.084 nan 8.190 nan 0.000 0.449 241 D N 4.928 125.331 120.400 0.005 0.000 2.483 241 D HA 0.305 4.946 4.640 0.001 0.000 0.281 241 D C -0.603 175.719 176.300 0.035 0.000 1.174 241 D CA -0.414 53.575 54.000 -0.020 0.000 0.938 241 D CB 0.759 41.533 40.800 -0.043 0.000 1.002 241 D HN 0.485 nan 8.370 nan 0.000 0.501 242 L N 2.887 124.171 121.223 0.102 0.000 2.452 242 L HA 0.516 4.857 4.340 0.001 0.000 0.267 242 L C -0.843 176.074 176.870 0.079 0.000 1.188 242 L CA 0.031 54.945 54.840 0.124 0.000 0.821 242 L CB 1.401 43.619 42.059 0.266 0.000 1.102 242 L HN 0.209 nan 8.230 nan 0.000 0.470 243 V N 5.779 125.724 119.914 0.051 0.000 2.629 243 V HA 0.295 4.416 4.120 0.001 0.000 0.263 243 V C -0.467 175.639 176.094 0.021 0.000 0.959 243 V CA -0.426 61.892 62.300 0.029 0.000 0.869 243 V CB 1.240 33.071 31.823 0.013 0.000 1.060 243 V HN 0.708 nan 8.190 nan 0.000 0.474 244 V N 1.502 121.429 119.914 0.023 0.000 2.850 244 V HA 0.731 4.852 4.120 0.001 0.000 0.315 244 V C -0.333 175.762 176.094 0.000 0.000 1.064 244 V CA -0.642 61.664 62.300 0.012 0.000 0.979 244 V CB 1.950 33.784 31.823 0.017 0.000 1.039 244 V HN 0.814 nan 8.190 nan 0.000 0.452 245 Q N 2.286 122.089 119.800 0.004 0.000 2.348 245 Q HA 0.641 4.982 4.340 0.001 0.000 0.265 245 Q C -0.707 175.303 176.000 0.017 0.000 0.998 245 Q CA -0.670 55.136 55.803 0.006 0.000 0.831 245 Q CB 1.854 30.597 28.738 0.009 0.000 1.251 245 Q HN 1.073 nan 8.270 nan 0.000 0.456 246 V N 1.119 121.046 119.914 0.021 0.000 3.096 246 V HA 0.513 4.634 4.120 0.001 0.000 0.319 246 V C 0.959 177.093 176.094 0.067 0.000 1.082 246 V CA 0.248 62.585 62.300 0.060 0.000 1.022 246 V CB 1.305 33.190 31.823 0.104 0.000 1.103 246 V HN 0.914 nan 8.190 nan 0.000 0.455 247 S N 0.151 115.900 115.700 0.081 0.000 2.327 247 S HA -0.022 4.449 4.470 0.001 0.000 0.213 247 S C 1.170 175.818 174.600 0.080 0.000 1.032 247 S CA 0.838 59.077 58.200 0.064 0.000 0.960 247 S CB -0.525 62.704 63.200 0.049 0.000 0.900 247 S HN 0.885 nan 8.310 nan 0.000 0.469 248 K N 3.097 123.561 120.400 0.107 0.000 2.361 248 K HA 0.030 4.351 4.320 0.001 0.000 0.283 248 K C -0.774 175.929 176.600 0.171 0.000 1.078 248 K CA 0.043 56.402 56.287 0.119 0.000 1.041 248 K CB 0.042 32.598 32.500 0.094 0.000 0.932 248 K HN 0.268 nan 8.250 nan 0.000 0.462 249 K N 2.565 123.040 120.400 0.124 0.000 2.550 249 K HA -0.076 4.244 4.320 0.001 0.000 0.280 249 K C 0.271 176.986 176.600 0.192 0.000 0.987 249 K CA 0.634 56.997 56.287 0.126 0.000 1.048 249 K CB 0.717 33.276 32.500 0.097 0.000 0.879 249 K HN 0.591 nan 8.250 nan 0.000 0.491 250 T N 1.830 116.490 114.554 0.176 0.000 2.787 250 T HA 0.668 5.019 4.350 0.001 0.000 0.297 250 T C -1.761 173.062 174.700 0.205 0.000 1.221 250 T CA -0.894 61.336 62.100 0.217 0.000 1.006 250 T CB 0.616 69.557 68.868 0.122 0.000 1.328 250 T HN 0.414 nan 8.240 nan 0.000 0.509 251 F N 0.214 120.173 119.950 0.015 0.000 2.620 251 F HA 0.884 5.412 4.527 0.001 0.000 0.320 251 F C 1.073 176.860 175.800 -0.023 0.000 1.069 251 F CA -0.742 57.256 58.000 -0.005 0.000 0.953 251 F CB 0.268 39.278 39.000 0.015 0.000 1.322 251 F HN 0.694 nan 8.300 nan 0.000 0.479 252 A N 0.625 123.480 122.820 0.058 0.000 1.891 252 A HA -0.328 3.993 4.320 0.001 0.000 0.221 252 A C 1.960 179.456 177.584 -0.146 0.000 1.394 252 A CA 2.699 54.722 52.037 -0.023 0.000 0.730 252 A CB -1.408 17.643 19.000 0.084 0.000 0.845 252 A HN 0.935 nan 8.150 nan 0.000 0.471 253 E N -0.583 119.584 120.200 -0.054 0.000 2.265 253 E HA -0.164 4.187 4.350 0.001 0.000 0.196 253 E C 1.934 178.357 176.600 -0.295 0.000 0.996 253 E CA 1.421 57.777 56.400 -0.073 0.000 0.832 253 E CB -0.206 29.569 29.700 0.125 0.000 0.756 253 E HN 0.755 nan 8.360 nan 0.000 0.491 254 E N -0.718 118.945 120.200 -0.895 0.000 2.077 254 E HA -0.166 4.185 4.350 0.001 0.000 0.193 254 E C 1.838 178.244 176.600 -0.323 0.000 0.989 254 E CA 1.474 57.426 56.400 -0.748 0.000 0.800 254 E CB 0.097 29.044 29.700 -1.255 0.000 0.746 254 E HN 0.151 nan 8.360 nan 0.000 0.452 255 V N 1.823 121.496 119.914 -0.401 0.000 2.220 255 V HA -0.360 3.761 4.120 0.001 0.000 0.246 255 V C 2.097 178.000 176.094 -0.318 0.000 1.049 255 V CA 2.385 64.430 62.300 -0.427 0.000 1.003 255 V CB -1.040 30.491 31.823 -0.487 0.000 0.634 255 V HN 0.386 nan 8.190 nan 0.000 0.444 256 N N 0.350 118.995 118.700 -0.091 0.000 2.069 256 N HA -0.293 4.448 4.740 0.001 0.000 0.196 256 N C 1.941 177.511 175.510 0.101 0.000 1.024 256 N CA 1.467 54.606 53.050 0.148 0.000 0.869 256 N CB -0.324 38.224 38.487 0.102 0.000 1.035 256 N HN 0.534 nan 8.380 nan 0.000 0.434 257 A N 1.601 124.423 122.820 0.003 0.000 1.859 257 A HA -0.206 4.115 4.320 0.001 0.000 0.218 257 A C 2.452 180.054 177.584 0.030 0.000 1.209 257 A CA 2.324 54.373 52.037 0.020 0.000 0.639 257 A CB -1.298 17.697 19.000 -0.009 0.000 0.835 257 A HN 0.395 nan 8.150 nan 0.000 0.450 258 A N -1.190 121.613 122.820 -0.028 0.000 1.915 258 A HA -0.161 4.160 4.320 0.001 0.000 0.220 258 A C 1.961 179.567 177.584 0.037 0.000 1.198 258 A CA 2.135 54.153 52.037 -0.032 0.000 0.647 258 A CB -0.956 18.013 19.000 -0.052 0.000 0.825 258 A HN 0.500 nan 8.150 nan 0.000 0.456 259 F N -0.197 119.798 119.950 0.074 0.000 2.043 259 F HA -0.201 4.327 4.527 0.002 0.000 0.297 259 F C 2.607 178.436 175.800 0.047 0.000 1.121 259 F CA 1.780 59.817 58.000 0.061 0.000 1.199 259 F CB -0.906 38.108 39.000 0.024 0.000 0.968 259 F HN 0.160 nan 8.300 nan 0.000 0.478 260 R N 0.081 120.731 120.500 0.249 0.000 2.112 260 R HA -0.263 4.078 4.340 0.001 0.000 0.242 260 R C 2.127 178.495 176.300 0.114 0.000 1.137 260 R CA 1.964 58.151 56.100 0.146 0.000 0.944 260 R CB -0.932 29.432 30.300 0.108 0.000 0.857 260 R HN 0.403 nan 8.270 nan 0.000 0.435 261 E N 0.533 120.790 120.200 0.094 0.000 2.068 261 E HA -0.238 4.113 4.350 0.001 0.000 0.207 261 E C 1.991 178.636 176.600 0.076 0.000 1.032 261 E CA 2.154 58.595 56.400 0.068 0.000 0.839 261 E CB -0.005 29.722 29.700 0.045 0.000 0.758 261 E HN 0.181 nan 8.360 nan 0.000 0.457 262 S N -0.133 115.627 115.700 0.100 0.000 2.382 262 S HA -0.161 4.310 4.470 0.001 0.000 0.228 262 S C 1.940 176.601 174.600 0.101 0.000 1.027 262 S CA 0.947 59.209 58.200 0.103 0.000 0.991 262 S CB -0.263 63.022 63.200 0.141 0.000 0.823 262 S HN 0.506 nan 8.310 nan 0.000 0.469 263 A N 1.292 124.183 122.820 0.117 0.000 2.019 263 A HA -0.129 4.192 4.320 0.001 0.000 0.219 263 A C 1.733 179.360 177.584 0.071 0.000 1.164 263 A CA 1.399 53.493 52.037 0.095 0.000 0.644 263 A CB -0.310 18.747 19.000 0.095 0.000 0.805 263 A HN 0.382 nan 8.150 nan 0.000 0.449 264 D N -1.106 119.334 120.400 0.067 0.000 2.327 264 D HA -0.000 4.640 4.640 0.001 0.000 0.205 264 D C 0.954 177.281 176.300 0.045 0.000 0.989 264 D CA 0.325 54.356 54.000 0.052 0.000 0.873 264 D CB 0.130 40.959 40.800 0.049 0.000 0.955 264 D HN 0.399 nan 8.370 nan 0.000 0.515 265 N N 0.762 119.491 118.700 0.047 0.000 2.378 265 N HA -0.042 4.698 4.740 0.001 0.000 0.225 265 N C 1.738 177.272 175.510 0.039 0.000 1.153 265 N CA 0.206 53.280 53.050 0.039 0.000 1.134 265 N CB -0.353 38.156 38.487 0.035 0.000 1.490 265 N HN 0.162 nan 8.380 nan 0.000 0.541 266 E N 1.487 121.712 120.200 0.042 0.000 2.038 266 E HA -0.113 4.237 4.350 0.001 0.000 0.195 266 E C 1.528 178.156 176.600 0.046 0.000 1.000 266 E CA 1.180 57.604 56.400 0.041 0.000 0.803 266 E CB -0.577 29.149 29.700 0.042 0.000 0.750 266 E HN 0.256 nan 8.360 nan 0.000 0.448 267 L N 1.271 122.530 121.223 0.060 0.000 2.627 267 L HA 0.106 4.447 4.340 0.001 0.000 0.233 267 L C 1.237 178.141 176.870 0.057 0.000 1.144 267 L CA -0.124 54.754 54.840 0.064 0.000 0.892 267 L CB -0.412 41.700 42.059 0.088 0.000 1.039 267 L HN 0.090 nan 8.230 nan 0.000 0.442 268 K N 1.475 121.906 120.400 0.051 0.000 2.405 268 K HA 0.044 4.365 4.320 0.001 0.000 0.273 268 K C 1.096 177.721 176.600 0.042 0.000 1.116 268 K CA 1.016 57.331 56.287 0.046 0.000 1.155 268 K CB 0.024 32.548 32.500 0.039 0.000 0.858 268 K HN 0.322 nan 8.250 nan 0.000 0.477 269 G N 3.738 112.566 108.800 0.046 0.000 2.278 269 G HA2 -0.205 3.755 3.960 0.001 0.000 0.210 269 G HA3 -0.205 3.755 3.960 0.001 0.000 0.210 269 G C 0.501 175.430 174.900 0.048 0.000 1.000 269 G CA 0.070 45.197 45.100 0.044 0.000 0.635 269 G HN 0.513 nan 8.290 nan 0.000 0.495 270 I N -0.132 120.468 120.570 0.050 0.000 3.098 270 I HA 0.469 4.640 4.170 0.001 0.000 0.241 270 I C 1.383 177.539 176.117 0.064 0.000 1.081 270 I CA 0.271 61.603 61.300 0.054 0.000 1.487 270 I CB -1.038 36.992 38.000 0.050 0.000 1.366 270 I HN 0.270 nan 8.210 nan 0.000 0.463 271 L N -0.235 121.028 121.223 0.067 0.000 2.431 271 L HA 0.539 4.880 4.340 0.001 0.000 0.260 271 L C -0.005 176.893 176.870 0.047 0.000 1.098 271 L CA 0.290 55.166 54.840 0.059 0.000 0.800 271 L CB 1.538 43.648 42.059 0.084 0.000 1.210 271 L HN 0.225 nan 8.230 nan 0.000 0.465 272 S N 0.505 116.214 115.700 0.015 0.000 2.586 272 S HA 0.656 5.127 4.470 0.001 0.000 0.277 272 S C -1.631 172.962 174.600 -0.011 0.000 1.131 272 S CA -0.558 57.657 58.200 0.025 0.000 0.848 272 S CB 0.859 64.089 63.200 0.050 0.000 1.091 272 S HN 0.499 nan 8.310 nan 0.000 0.453 273 V N 1.466 121.392 119.914 0.020 0.000 2.881 273 V HA 0.817 4.937 4.120 0.001 0.000 0.316 273 V C -0.145 175.987 176.094 0.063 0.000 1.070 273 V CA -0.686 61.623 62.300 0.015 0.000 0.976 273 V CB 1.586 33.432 31.823 0.039 0.000 1.038 273 V HN 1.004 nan 8.190 nan 0.000 0.446 274 C N 1.750 121.101 119.300 0.084 0.000 2.705 274 C HA 0.454 4.915 4.460 0.001 0.000 0.369 274 C C 0.615 175.674 174.990 0.115 0.000 1.069 274 C CA -0.470 58.623 59.018 0.125 0.000 1.260 274 C CB 0.594 28.472 27.740 0.230 0.000 1.764 274 C HN 0.997 nan 8.230 nan 0.000 0.469 275 D N 1.369 121.818 120.400 0.083 0.000 2.277 275 D HA 0.011 4.652 4.640 0.001 0.000 0.209 275 D C 0.354 176.693 176.300 0.064 0.000 0.970 275 D CA 0.560 54.603 54.000 0.071 0.000 0.874 275 D CB 0.071 40.904 40.800 0.054 0.000 0.982 275 D HN 0.658 nan 8.370 nan 0.000 0.504 276 E N 3.271 123.499 120.200 0.047 0.000 2.614 276 E HA 0.002 4.353 4.350 0.001 0.000 0.245 276 E C -2.045 174.571 176.600 0.026 0.000 1.039 276 E CA -0.864 55.547 56.400 0.019 0.000 0.948 276 E CB 0.427 30.120 29.700 -0.013 0.000 0.937 276 E HN 0.215 nan 8.360 nan 0.000 0.498 277 P HA -0.016 nan 4.420 nan 0.000 0.257 277 P C -0.299 176.999 177.300 -0.003 0.000 1.227 277 P CA 0.555 63.683 63.100 0.047 0.000 0.981 277 P CB 0.184 31.908 31.700 0.039 0.000 1.044 278 L N 3.671 124.884 121.223 -0.017 0.000 2.464 278 L HA 0.718 5.059 4.340 0.001 0.000 0.264 278 L C 0.890 177.659 176.870 -0.168 0.000 1.062 278 L CA -1.155 53.568 54.840 -0.195 0.000 0.935 278 L CB 1.216 42.978 42.059 -0.494 0.000 1.603 278 L HN 0.167 nan 8.230 nan 0.000 0.528 279 V N -4.600 115.067 119.914 -0.411 0.000 3.202 279 V HA 0.457 4.577 4.120 0.001 0.000 0.306 279 V C 0.514 176.198 176.094 -0.684 0.000 1.283 279 V CA -0.520 61.557 62.300 -0.371 0.000 1.065 279 V CB 1.147 32.868 31.823 -0.170 0.000 1.079 279 V HN 0.698 nan 8.190 nan 0.000 0.448 280 S N 0.517 115.865 115.700 -0.587 0.000 2.433 280 S HA -0.295 4.176 4.470 0.001 0.000 0.270 280 S C 1.600 176.006 174.600 -0.324 0.000 1.068 280 S CA 2.739 60.690 58.200 -0.414 0.000 1.375 280 S CB -0.903 62.229 63.200 -0.113 0.000 1.255 280 S HN 1.065 nan 8.310 nan 0.000 0.442 281 I N 2.624 123.048 120.570 -0.243 0.000 2.285 281 I HA -0.265 3.906 4.170 0.001 0.000 0.254 281 I C 1.375 177.310 176.117 -0.303 0.000 1.093 281 I CA 1.670 62.838 61.300 -0.220 0.000 1.368 281 I CB -0.526 37.367 38.000 -0.178 0.000 1.054 281 I HN 0.272 nan 8.210 nan 0.000 0.435 282 D N -0.755 119.353 120.400 -0.487 0.000 2.392 282 D HA -0.103 4.538 4.640 0.001 0.000 0.228 282 D C 0.983 176.815 176.300 -0.780 0.000 1.003 282 D CA 0.843 54.456 54.000 -0.645 0.000 0.917 282 D CB -0.100 40.210 40.800 -0.817 0.000 0.890 282 D HN 0.364 nan 8.370 nan 0.000 0.532 283 F N 0.536 120.306 119.950 -0.299 0.000 2.735 283 F HA 0.188 4.716 4.527 0.002 0.000 0.304 283 F C 1.060 176.770 175.800 -0.150 0.000 1.119 283 F CA -0.612 57.251 58.000 -0.229 0.000 1.280 283 F CB 0.275 39.107 39.000 -0.279 0.000 0.994 283 F HN -0.357 nan 8.300 nan 0.000 0.520 284 R N -0.861 119.607 120.500 -0.054 0.000 2.801 284 R HA 0.095 4.436 4.340 0.001 0.000 0.273 284 R C 0.781 176.989 176.300 -0.153 0.000 1.080 284 R CA -0.125 55.921 56.100 -0.090 0.000 1.197 284 R CB -0.241 29.971 30.300 -0.146 0.000 1.109 284 R HN 0.211 nan 8.270 nan 0.000 0.535 285 C N 1.061 120.161 119.300 -0.334 0.000 3.267 285 C HA -0.111 4.350 4.460 0.001 0.000 0.260 285 C C 0.104 174.925 174.990 -0.282 0.000 1.396 285 C CA 0.723 59.277 59.018 -0.774 0.000 2.176 285 C CB -2.808 24.430 27.740 -0.837 0.000 1.417 285 C HN 0.576 nan 8.230 nan 0.000 0.517 286 T N 0.612 115.220 114.554 0.090 0.000 2.874 286 T HA 0.189 4.540 4.350 0.001 0.000 0.321 286 T C 0.870 175.787 174.700 0.361 0.000 1.075 286 T CA -0.484 61.740 62.100 0.206 0.000 0.966 286 T CB 1.020 70.012 68.868 0.206 0.000 1.001 286 T HN 0.401 nan 8.240 nan 0.000 0.476 287 D N 1.436 122.046 120.400 0.350 0.000 2.322 287 D HA -0.094 4.546 4.640 0.001 0.000 0.210 287 D C 1.452 177.854 176.300 0.170 0.000 0.983 287 D CA 0.903 55.079 54.000 0.292 0.000 0.902 287 D CB -0.108 40.821 40.800 0.215 0.000 0.905 287 D HN 0.525 nan 8.370 nan 0.000 0.483 288 V N -2.160 117.852 119.914 0.163 0.000 2.904 288 V HA 0.261 4.382 4.120 0.001 0.000 0.305 288 V C 1.374 177.547 176.094 0.132 0.000 1.067 288 V CA -0.597 61.774 62.300 0.119 0.000 1.044 288 V CB 1.758 33.642 31.823 0.101 0.000 1.050 288 V HN -0.217 nan 8.190 nan 0.000 0.475 289 S N 1.102 116.863 115.700 0.101 0.000 2.395 289 S HA 0.066 4.537 4.470 0.001 0.000 0.225 289 S C 0.930 175.602 174.600 0.121 0.000 1.027 289 S CA 1.139 59.404 58.200 0.108 0.000 0.965 289 S CB -0.010 63.230 63.200 0.067 0.000 0.812 289 S HN 0.964 nan 8.310 nan 0.000 0.482 290 S N 0.498 116.255 115.700 0.096 0.000 2.549 290 S HA 0.603 5.073 4.470 0.001 0.000 0.280 290 S C -1.480 173.125 174.600 0.007 0.000 1.109 290 S CA -0.632 57.617 58.200 0.080 0.000 0.905 290 S CB 1.739 65.004 63.200 0.109 0.000 1.081 290 S HN 0.166 nan 8.310 nan 0.000 0.477 291 T N 4.460 118.979 114.554 -0.058 0.000 2.965 291 T HA 0.406 4.757 4.350 0.001 0.000 0.306 291 T C -0.476 174.113 174.700 -0.186 0.000 0.991 291 T CA -0.577 61.459 62.100 -0.107 0.000 1.001 291 T CB 0.480 69.273 68.868 -0.126 0.000 0.984 291 T HN 0.523 nan 8.240 nan 0.000 0.446 292 I N 2.687 123.096 120.570 -0.269 0.000 2.496 292 I HA 0.135 4.306 4.170 0.001 0.000 0.285 292 I C 0.648 176.684 176.117 -0.135 0.000 1.080 292 I CA -0.062 61.017 61.300 -0.369 0.000 1.404 292 I CB 0.472 38.144 38.000 -0.547 0.000 1.403 292 I HN 0.707 nan 8.210 nan 0.000 0.539 293 D N 5.347 125.678 120.400 -0.116 0.000 2.563 293 D HA 0.051 4.692 4.640 0.001 0.000 0.222 293 D C 1.456 177.757 176.300 0.001 0.000 1.145 293 D CA 0.007 54.037 54.000 0.050 0.000 1.001 293 D CB 0.792 41.650 40.800 0.096 0.000 1.049 293 D HN 0.664 nan 8.370 nan 0.000 0.515 294 S N 1.543 117.253 115.700 0.016 0.000 2.401 294 S HA -0.343 4.128 4.470 0.001 0.000 0.236 294 S C 1.974 176.595 174.600 0.034 0.000 1.058 294 S CA 1.980 60.197 58.200 0.029 0.000 1.151 294 S CB -0.761 62.470 63.200 0.052 0.000 1.049 294 S HN 0.434 nan 8.310 nan 0.000 0.432 295 S N 1.905 117.634 115.700 0.049 0.000 2.488 295 S HA 0.006 4.477 4.470 0.001 0.000 0.246 295 S C 1.636 176.256 174.600 0.033 0.000 0.992 295 S CA 1.365 59.593 58.200 0.046 0.000 0.963 295 S CB -0.735 62.499 63.200 0.056 0.000 0.754 295 S HN 0.536 nan 8.310 nan 0.000 0.519 296 L N 0.639 121.873 121.223 0.018 0.000 2.357 296 L HA 0.127 4.467 4.340 0.001 0.000 0.211 296 L C 0.765 177.625 176.870 -0.018 0.000 1.075 296 L CA 0.222 55.059 54.840 -0.005 0.000 0.830 296 L CB -0.554 41.486 42.059 -0.033 0.000 0.996 296 L HN 0.148 nan 8.230 nan 0.000 0.467 297 T N 3.502 118.045 114.554 -0.018 0.000 2.866 297 T HA 0.160 4.511 4.350 0.001 0.000 0.293 297 T C -0.098 174.600 174.700 -0.003 0.000 1.005 297 T CA 0.658 62.752 62.100 -0.010 0.000 1.162 297 T CB -0.131 68.748 68.868 0.019 0.000 0.968 297 T HN 0.154 nan 8.240 nan 0.000 0.530 298 M N 1.349 120.943 119.600 -0.009 0.000 2.421 298 M HA 0.763 5.244 4.480 0.001 0.000 0.287 298 M C -1.540 174.752 176.300 -0.012 0.000 1.183 298 M CA -1.194 54.105 55.300 -0.003 0.000 0.916 298 M CB 1.815 34.417 32.600 0.003 0.000 1.701 298 M HN 0.152 nan 8.290 nan 0.000 0.470 299 V N 3.014 122.926 119.914 -0.004 0.000 2.769 299 V HA 0.711 4.832 4.120 0.001 0.000 0.312 299 V C -0.309 175.791 176.094 0.010 0.000 1.058 299 V CA -0.621 61.674 62.300 -0.009 0.000 0.952 299 V CB 2.270 34.086 31.823 -0.011 0.000 1.019 299 V HN 0.880 nan 8.190 nan 0.000 0.445 300 M N 1.942 121.545 119.600 0.006 0.000 2.393 300 M HA 0.428 4.909 4.480 0.001 0.000 0.299 300 M C 0.911 177.220 176.300 0.015 0.000 1.103 300 M CA -0.052 55.256 55.300 0.012 0.000 0.910 300 M CB 1.261 33.865 32.600 0.007 0.000 1.659 300 M HN 0.936 nan 8.290 nan 0.000 0.445 301 G N 2.133 110.945 108.800 0.020 0.000 2.269 301 G HA2 -0.302 3.659 3.960 0.001 0.000 0.277 301 G HA3 -0.302 3.659 3.960 0.001 0.000 0.277 301 G C 0.262 175.179 174.900 0.028 0.000 1.008 301 G CA 1.013 46.125 45.100 0.021 0.000 0.774 301 G HN 0.921 nan 8.290 nan 0.000 0.511 302 D N -1.461 118.961 120.400 0.037 0.000 2.328 302 D HA -0.202 4.439 4.640 0.001 0.000 0.167 302 D C 0.966 177.291 176.300 0.041 0.000 1.205 302 D CA 2.038 56.069 54.000 0.053 0.000 1.128 302 D CB -1.471 39.364 40.800 0.058 0.000 1.157 302 D HN 0.763 nan 8.370 nan 0.000 0.468 303 D N -0.170 120.244 120.400 0.024 0.000 2.498 303 D HA 0.113 4.754 4.640 0.001 0.000 0.223 303 D C 0.889 177.186 176.300 -0.006 0.000 1.125 303 D CA -0.216 53.794 54.000 0.016 0.000 0.835 303 D CB -0.082 40.734 40.800 0.028 0.000 1.086 303 D HN 0.269 nan 8.370 nan 0.000 0.510 304 M N 2.414 122.010 119.600 -0.007 0.000 2.069 304 M HA 0.322 4.803 4.480 0.001 0.000 0.349 304 M C -1.487 174.797 176.300 -0.028 0.000 1.194 304 M CA -0.432 54.861 55.300 -0.012 0.000 1.081 304 M CB 1.119 33.718 32.600 -0.002 0.000 1.500 304 M HN -0.315 nan 8.290 nan 0.000 0.438 305 V N 5.375 125.262 119.914 -0.044 0.000 2.427 305 V HA 0.485 4.606 4.120 0.001 0.000 0.286 305 V C -0.261 175.824 176.094 -0.014 0.000 1.034 305 V CA -0.751 61.513 62.300 -0.060 0.000 0.893 305 V CB 1.591 33.334 31.823 -0.133 0.000 0.982 305 V HN 0.742 nan 8.190 nan 0.000 0.452 306 K N 3.397 123.792 120.400 -0.007 0.000 2.270 306 K HA 0.796 5.117 4.320 0.001 0.000 0.255 306 K C -1.896 174.710 176.600 0.010 0.000 0.936 306 K CA -0.486 55.806 56.287 0.008 0.000 0.809 306 K CB 2.162 34.658 32.500 -0.007 0.000 1.131 306 K HN 0.502 nan 8.250 nan 0.000 0.427 307 V N 5.425 125.350 119.914 0.019 0.000 2.623 307 V HA 0.395 4.516 4.120 0.001 0.000 0.304 307 V C -0.554 175.439 176.094 -0.168 0.000 1.054 307 V CA -1.014 61.250 62.300 -0.061 0.000 0.882 307 V CB 1.733 33.542 31.823 -0.024 0.000 1.002 307 V HN 0.713 nan 8.190 nan 0.000 0.424 308 I N 3.526 123.944 120.570 -0.254 0.000 2.488 308 I HA 0.839 5.010 4.170 0.001 0.000 0.299 308 I C 0.368 176.196 176.117 -0.482 0.000 0.984 308 I CA -0.328 60.772 61.300 -0.333 0.000 1.250 308 I CB 1.666 39.459 38.000 -0.346 0.000 1.389 308 I HN 0.783 nan 8.210 nan 0.000 0.488 309 A N 5.761 128.287 122.820 -0.489 0.000 2.459 309 A HA 0.624 4.945 4.320 0.001 0.000 0.296 309 A C -1.682 175.732 177.584 -0.283 0.000 1.039 309 A CA -0.597 51.173 52.037 -0.446 0.000 0.698 309 A CB 0.649 19.345 19.000 -0.508 0.000 1.261 309 A HN 0.635 nan 8.150 nan 0.000 0.405 310 W N 0.778 121.920 121.300 -0.263 0.000 2.332 310 W HA 0.684 5.346 4.660 0.002 0.000 0.351 310 W C -0.208 176.246 176.519 -0.108 0.000 1.195 310 W CA 0.219 57.351 57.345 -0.356 0.000 1.334 310 W CB 1.014 29.883 29.460 -0.985 0.000 1.206 310 W HN 0.760 nan 8.180 nan 0.000 0.637 311 Y N -1.215 119.138 120.300 0.087 0.000 2.457 311 Y HA 0.164 4.715 4.550 0.001 0.000 0.322 311 Y C -1.255 174.718 175.900 0.121 0.000 1.218 311 Y CA -1.673 56.474 58.100 0.079 0.000 1.116 311 Y CB 0.464 38.983 38.460 0.098 0.000 1.335 311 Y HN 0.359 nan 8.280 nan 0.000 0.452 312 D N 4.287 124.847 120.400 0.266 0.000 2.453 312 D HA 0.028 4.669 4.640 0.001 0.000 0.223 312 D C 0.638 177.116 176.300 0.297 0.000 1.183 312 D CA 0.113 54.239 54.000 0.210 0.000 0.933 312 D CB 0.426 41.378 40.800 0.254 0.000 1.038 312 D HN 0.832 nan 8.370 nan 0.000 0.513 313 N N 2.767 121.613 118.700 0.242 0.000 2.405 313 N HA -0.224 4.517 4.740 0.001 0.000 0.189 313 N C 0.737 176.396 175.510 0.247 0.000 1.021 313 N CA 1.065 54.303 53.050 0.313 0.000 0.891 313 N CB 0.189 38.793 38.487 0.196 0.000 0.955 313 N HN 0.582 nan 8.380 nan 0.000 0.443 314 E N -0.530 119.808 120.200 0.231 0.000 2.182 314 E HA 0.026 4.377 4.350 0.001 0.000 0.195 314 E C 1.593 178.370 176.600 0.296 0.000 0.933 314 E CA -0.313 56.229 56.400 0.237 0.000 0.940 314 E CB -0.173 29.636 29.700 0.182 0.000 0.945 314 E HN 0.276 nan 8.360 nan 0.000 0.477 315 W N 1.804 123.172 121.300 0.112 0.000 2.381 315 W HA -0.111 4.550 4.660 0.001 0.000 0.323 315 W C 2.090 178.677 176.519 0.113 0.000 1.194 315 W CA 2.050 59.448 57.345 0.089 0.000 1.296 315 W CB -0.645 28.849 29.460 0.056 0.000 1.175 315 W HN 0.167 nan 8.180 nan 0.000 0.465 316 G N -0.271 108.740 108.800 0.351 0.000 2.547 316 G HA2 -0.419 3.542 3.960 0.001 0.000 0.221 316 G HA3 -0.419 3.542 3.960 0.001 0.000 0.221 316 G C 1.290 176.255 174.900 0.108 0.000 1.140 316 G CA 1.477 46.707 45.100 0.216 0.000 0.760 316 G HN 0.445 nan 8.290 nan 0.000 0.583 317 Y N 1.926 122.270 120.300 0.073 0.000 2.109 317 Y HA -0.116 4.435 4.550 0.001 0.000 0.285 317 Y C 3.193 179.084 175.900 -0.016 0.000 1.131 317 Y CA 1.677 59.803 58.100 0.042 0.000 1.121 317 Y CB -0.540 37.967 38.460 0.078 0.000 0.987 317 Y HN 0.236 nan 8.280 nan 0.000 0.495 318 S N 0.369 116.038 115.700 -0.051 0.000 2.368 318 S HA -0.313 4.158 4.470 0.001 0.000 0.226 318 S C 1.859 176.296 174.600 -0.271 0.000 1.044 318 S CA 1.665 59.779 58.200 -0.144 0.000 1.062 318 S CB -0.500 62.578 63.200 -0.203 0.000 0.931 318 S HN 0.529 nan 8.310 nan 0.000 0.440 319 Q N 0.320 119.876 119.800 -0.406 0.000 2.197 319 Q HA -0.089 4.252 4.340 0.001 0.000 0.207 319 Q C 2.263 178.132 176.000 -0.219 0.000 0.984 319 Q CA 1.109 56.703 55.803 -0.349 0.000 0.869 319 Q CB -0.239 28.318 28.738 -0.302 0.000 0.906 319 Q HN 0.351 nan 8.270 nan 0.000 0.426 320 R N -0.334 120.022 120.500 -0.239 0.000 2.055 320 R HA -0.010 4.331 4.340 0.001 0.000 0.226 320 R C 2.439 178.589 176.300 -0.250 0.000 1.135 320 R CA 0.560 56.522 56.100 -0.230 0.000 0.959 320 R CB -1.108 29.026 30.300 -0.278 0.000 0.854 320 R HN 0.117 nan 8.270 nan 0.000 0.431 321 V N 1.061 120.754 119.914 -0.369 0.000 2.250 321 V HA -0.275 3.845 4.120 0.001 0.000 0.250 321 V C 2.601 178.703 176.094 0.013 0.000 1.060 321 V CA 2.040 64.201 62.300 -0.232 0.000 1.030 321 V CB -0.614 31.082 31.823 -0.211 0.000 0.643 321 V HN 0.040 nan 8.190 nan 0.000 0.445 322 V N -0.057 119.935 119.914 0.129 0.000 2.287 322 V HA -0.301 3.820 4.120 0.001 0.000 0.248 322 V C 2.271 178.354 176.094 -0.018 0.000 1.053 322 V CA 2.371 64.738 62.300 0.111 0.000 1.027 322 V CB -0.792 30.909 31.823 -0.204 0.000 0.646 322 V HN 0.550 nan 8.190 nan 0.000 0.447 323 D N -0.464 119.890 120.400 -0.076 0.000 2.182 323 D HA -0.142 4.499 4.640 0.001 0.000 0.201 323 D C 1.830 178.085 176.300 -0.075 0.000 0.986 323 D CA 1.003 54.958 54.000 -0.075 0.000 0.847 323 D CB -0.183 40.570 40.800 -0.078 0.000 0.942 323 D HN 0.335 nan 8.370 nan 0.000 0.467 324 L N 0.566 121.736 121.223 -0.089 0.000 2.023 324 L HA 0.068 4.409 4.340 0.001 0.000 0.205 324 L C 2.086 178.880 176.870 -0.128 0.000 1.073 324 L CA 1.734 56.502 54.840 -0.120 0.000 0.745 324 L CB -1.009 40.977 42.059 -0.122 0.000 0.900 324 L HN -0.026 nan 8.230 nan 0.000 0.435 325 A N -0.965 121.809 122.820 -0.077 0.000 1.972 325 A HA -0.267 4.054 4.320 0.001 0.000 0.219 325 A C 2.027 179.581 177.584 -0.050 0.000 1.169 325 A CA 1.909 53.912 52.037 -0.057 0.000 0.635 325 A CB -0.989 18.023 19.000 0.020 0.000 0.810 325 A HN 0.544 nan 8.150 nan 0.000 0.446 326 D N -0.352 120.023 120.400 -0.043 0.000 2.149 326 D HA -0.117 4.524 4.640 0.001 0.000 0.198 326 D C 1.733 178.010 176.300 -0.039 0.000 0.990 326 D CA 1.193 55.165 54.000 -0.047 0.000 0.839 326 D CB -0.118 40.651 40.800 -0.052 0.000 0.948 326 D HN 0.532 nan 8.370 nan 0.000 0.460 327 I N -0.589 119.950 120.570 -0.052 0.000 2.235 327 I HA -0.191 3.980 4.170 0.001 0.000 0.241 327 I C 2.205 178.343 176.117 0.034 0.000 1.085 327 I CA 0.384 61.668 61.300 -0.027 0.000 1.378 327 I CB -0.157 37.795 38.000 -0.079 0.000 1.076 327 I HN -0.075 nan 8.210 nan 0.000 0.415 328 V N 1.485 121.377 119.914 -0.036 0.000 2.370 328 V HA -0.370 3.751 4.120 0.001 0.000 0.252 328 V C 2.708 178.960 176.094 0.264 0.000 1.068 328 V CA 2.120 64.507 62.300 0.146 0.000 1.061 328 V CB -1.118 30.740 31.823 0.058 0.000 0.656 328 V HN 0.526 nan 8.190 nan 0.000 0.455 329 A N -0.310 122.541 122.820 0.052 0.000 1.933 329 A HA -0.099 4.222 4.320 0.001 0.000 0.218 329 A C 1.344 178.962 177.584 0.057 0.000 1.175 329 A CA 1.153 53.152 52.037 -0.063 0.000 0.628 329 A CB -0.431 18.494 19.000 -0.125 0.000 0.814 329 A HN 0.617 nan 8.150 nan 0.000 0.444 330 N N -0.227 118.530 118.700 0.096 0.000 2.434 330 N HA 0.228 4.969 4.740 0.001 0.000 0.266 330 N C -0.354 175.278 175.510 0.204 0.000 1.223 330 N CA -0.212 52.904 53.050 0.110 0.000 0.972 330 N CB 0.319 38.847 38.487 0.068 0.000 1.207 330 N HN 0.239 nan 8.380 nan 0.000 0.525 331 K N -0.458 120.040 120.400 0.162 0.000 3.071 331 K HA -0.185 4.136 4.320 0.001 0.000 0.262 331 K C -0.822 175.926 176.600 0.246 0.000 0.977 331 K CA 0.575 56.959 56.287 0.162 0.000 0.721 331 K CB -0.889 31.706 32.500 0.157 0.000 1.293 331 K HN 0.594 nan 8.250 nan 0.000 0.475 332 W N 2.262 123.559 121.300 -0.006 0.000 2.475 332 W HA 0.169 4.830 4.660 0.002 0.000 0.320 332 W C 0.470 176.799 176.519 -0.316 0.000 1.022 332 W CA -0.527 56.737 57.345 -0.134 0.000 1.240 332 W CB 0.876 30.347 29.460 0.019 0.000 1.328 332 W HN 0.126 nan 8.180 nan 0.000 0.439 333 Q N 3.986 123.268 119.800 -0.862 0.000 2.389 333 Q HA 0.215 4.556 4.340 0.001 0.000 0.201 333 Q C 1.143 176.765 176.000 -0.630 0.000 0.956 333 Q CA 0.322 55.796 55.803 -0.548 0.000 0.871 333 Q CB -0.524 27.980 28.738 -0.390 0.000 0.990 333 Q HN 0.418 nan 8.270 nan 0.000 0.554 334 A N 0.000 122.256 122.820 -0.940 0.000 2.254 334 A HA 0.000 4.321 4.320 0.001 0.000 0.244 334 A CA 0.000 51.717 52.037 -0.534 0.000 0.836 334 A CB 0.000 18.826 19.000 -0.290 0.000 0.831 334 A HN 0.000 nan 8.150 nan 0.000 0.486