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_P 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 0.000 176.506 176.600 -0.156 0.000 0.988 0 K CA 0.000 56.223 56.287 -0.106 0.000 0.838 0 K CB 0.000 32.434 32.500 -0.109 0.000 1.064 1 L N 5.101 126.182 121.223 -0.237 0.000 2.698 1 L HA 0.052 4.392 4.340 -0.000 0.000 0.272 1 L C -0.463 176.269 176.870 -0.230 0.000 1.154 1 L CA 0.891 55.525 54.840 -0.343 0.000 0.964 1 L CB -0.296 41.493 42.059 -0.451 0.000 1.272 1 L HN 0.039 nan 8.230 nan 0.000 0.483 2 K N 4.224 124.508 120.400 -0.193 0.000 2.416 2 K HA 0.313 4.633 4.320 -0.000 0.000 0.283 2 K C -0.708 175.798 176.600 -0.156 0.000 1.037 2 K CA -0.203 56.005 56.287 -0.132 0.000 0.995 2 K CB 0.684 33.132 32.500 -0.088 0.000 0.938 2 K HN 0.490 nan 8.250 nan 0.000 0.475 3 V N 1.504 121.338 119.914 -0.134 0.000 2.815 3 V HA 0.678 4.798 4.120 -0.000 0.000 0.314 3 V C -0.519 175.454 176.094 -0.203 0.000 1.064 3 V CA -1.103 61.102 62.300 -0.158 0.000 0.952 3 V CB 1.837 33.616 31.823 -0.073 0.000 1.020 3 V HN 0.841 nan 8.190 nan 0.000 0.439 4 A N 3.710 126.335 122.820 -0.324 0.000 2.353 4 A HA 0.826 5.146 4.320 -0.000 0.000 0.299 4 A C -0.913 176.485 177.584 -0.310 0.000 1.089 4 A CA -0.448 51.333 52.037 -0.426 0.000 0.736 4 A CB 0.817 19.204 19.000 -1.022 0.000 1.195 4 A HN 0.754 nan 8.150 nan 0.000 0.447 5 I N 2.598 123.090 120.570 -0.131 0.000 2.297 5 I HA 0.171 4.341 4.170 -0.000 0.000 0.291 5 I C -0.060 176.096 176.117 0.065 0.000 1.033 5 I CA -0.330 60.946 61.300 -0.042 0.000 1.253 5 I CB 1.098 39.155 38.000 0.094 0.000 1.396 5 I HN 0.677 nan 8.210 nan 0.000 0.476 6 N N 5.036 123.781 118.700 0.075 0.000 2.476 6 N HA 0.558 5.298 4.740 -0.000 0.000 0.257 6 N C -0.116 175.524 175.510 0.217 0.000 0.970 6 N CA -0.044 53.152 53.050 0.243 0.000 0.938 6 N CB 1.255 39.976 38.487 0.390 0.000 1.144 6 N HN 0.782 nan 8.380 nan 0.000 0.500 7 G N 3.111 112.053 108.800 0.237 0.000 3.030 7 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.233 7 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.233 7 G C -0.422 174.619 174.900 0.235 0.000 1.091 7 G CA -0.770 44.448 45.100 0.198 0.000 1.113 7 G HN 0.522 nan 8.290 nan 0.000 0.556 8 F N 2.553 122.550 119.950 0.079 0.000 2.665 8 F HA 0.444 4.971 4.527 -0.000 0.000 0.360 8 F C 1.258 177.098 175.800 0.067 0.000 1.168 8 F CA 0.234 58.278 58.000 0.072 0.000 1.366 8 F CB -0.439 38.608 39.000 0.079 0.000 1.592 8 F HN 0.450 nan 8.300 nan 0.000 0.610 9 G N 1.188 110.004 108.800 0.026 0.000 2.714 9 G HA2 0.115 4.075 3.960 -0.000 0.000 0.197 9 G HA3 0.115 4.075 3.960 -0.000 0.000 0.197 9 G C 1.168 176.001 174.900 -0.112 0.000 1.449 9 G CA -0.382 44.697 45.100 -0.035 0.000 1.065 9 G HN 0.143 nan 8.290 nan 0.000 0.575 10 R N -0.704 119.771 120.500 -0.042 0.000 2.073 10 R HA -0.012 4.328 4.340 -0.000 0.000 0.234 10 R C 2.357 178.655 176.300 -0.003 0.000 1.134 10 R CA 0.771 56.855 56.100 -0.026 0.000 0.952 10 R CB -0.816 29.498 30.300 0.025 0.000 0.850 10 R HN 0.371 nan 8.270 nan 0.000 0.433 11 I N -0.087 120.505 120.570 0.036 0.000 2.617 11 I HA -0.050 4.120 4.170 -0.000 0.000 0.256 11 I C 2.258 178.423 176.117 0.080 0.000 1.167 11 I CA 0.970 62.324 61.300 0.090 0.000 1.469 11 I CB -1.529 36.549 38.000 0.130 0.000 1.098 11 I HN 0.177 nan 8.210 nan 0.000 0.436 12 G N 1.387 110.203 108.800 0.027 0.000 2.433 12 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.216 12 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.216 12 G C 1.854 176.783 174.900 0.047 0.000 1.186 12 G CA 0.273 45.421 45.100 0.079 0.000 0.779 12 G HN 0.312 nan 8.290 nan 0.000 0.543 13 R N 0.002 120.319 120.500 -0.306 0.000 2.062 13 R HA 0.036 4.376 4.340 -0.000 0.000 0.226 13 R C 2.273 178.495 176.300 -0.130 0.000 1.125 13 R CA 0.762 56.617 56.100 -0.409 0.000 0.966 13 R CB -0.627 29.267 30.300 -0.676 0.000 0.861 13 R HN 0.193 nan 8.270 nan 0.000 0.433 14 N N 0.751 119.418 118.700 -0.055 0.000 2.258 14 N HA -0.188 4.552 4.740 -0.000 0.000 0.187 14 N C 1.439 176.893 175.510 -0.094 0.000 1.012 14 N CA 1.167 54.223 53.050 0.009 0.000 0.870 14 N CB -0.075 38.464 38.487 0.086 0.000 0.977 14 N HN 0.124 nan 8.380 nan 0.000 0.434 15 F N 1.210 121.071 119.950 -0.150 0.000 2.094 15 F HA 0.021 4.548 4.527 -0.000 0.000 0.291 15 F C 2.365 178.089 175.800 -0.127 0.000 1.109 15 F CA 0.594 58.497 58.000 -0.162 0.000 1.221 15 F CB -0.758 38.192 39.000 -0.082 0.000 1.014 15 F HN -0.093 nan 8.300 nan 0.000 0.473 16 L N 0.983 122.232 121.223 0.043 0.000 2.021 16 L HA -0.230 4.110 4.340 -0.000 0.000 0.215 16 L C 0.946 177.719 176.870 -0.163 0.000 1.074 16 L CA 1.420 56.253 54.840 -0.011 0.000 0.760 16 L CB -0.399 41.797 42.059 0.229 0.000 0.889 16 L HN 0.075 nan 8.230 nan 0.000 0.433 17 R N -0.367 120.002 120.500 -0.219 0.000 2.824 17 R HA -0.022 4.318 4.340 -0.000 0.000 0.240 17 R C 0.408 176.648 176.300 -0.100 0.000 1.548 17 R CA 0.625 56.579 56.100 -0.244 0.000 1.119 17 R CB -0.408 29.665 30.300 -0.378 0.000 1.189 17 R HN 0.420 nan 8.270 nan 0.000 0.596 18 H N 0.202 119.232 119.070 -0.066 0.000 4.580 18 H HA -0.184 4.372 4.556 0.000 0.000 0.103 18 H C 1.384 176.755 175.328 0.072 0.000 0.617 18 H CA 1.667 57.754 56.048 0.065 0.000 1.189 18 H CB -1.200 28.719 29.762 0.262 0.000 0.548 18 H HN 0.633 nan 8.280 nan 0.000 0.662 19 G N 1.012 109.847 108.800 0.058 0.000 2.712 19 G HA2 0.031 3.991 3.960 -0.000 0.000 0.212 19 G HA3 0.031 3.991 3.960 -0.000 0.000 0.212 19 G C 0.663 175.544 174.900 -0.031 0.000 1.142 19 G CA 0.141 45.264 45.100 0.038 0.000 0.789 19 G HN 0.189 nan 8.290 nan 0.000 0.535 20 R N 0.822 121.278 120.500 -0.072 0.000 2.539 20 R HA 0.332 4.672 4.340 -0.000 0.000 0.275 20 R C -0.258 175.991 176.300 -0.085 0.000 1.077 20 R CA -0.218 55.836 56.100 -0.076 0.000 1.097 20 R CB 0.694 30.932 30.300 -0.102 0.000 1.018 20 R HN -0.022 nan 8.270 nan 0.000 0.483 21 K N 2.356 122.718 120.400 -0.064 0.000 2.213 21 K HA 0.124 4.444 4.320 -0.000 0.000 0.270 21 K C -0.647 175.920 176.600 -0.055 0.000 1.002 21 K CA -0.353 55.898 56.287 -0.060 0.000 0.868 21 K CB 0.796 33.270 32.500 -0.044 0.000 1.093 21 K HN 0.511 nan 8.250 nan 0.000 0.454 22 D N 0.892 121.258 120.400 -0.056 0.000 3.133 22 D HA -0.160 4.480 4.640 -0.000 0.000 0.239 22 D C -0.624 175.643 176.300 -0.055 0.000 1.136 22 D CA 0.685 54.656 54.000 -0.049 0.000 0.898 22 D CB -0.755 40.022 40.800 -0.038 0.000 0.959 22 D HN 0.400 nan 8.370 nan 0.000 0.415 23 S N 0.851 116.513 115.700 -0.064 0.000 2.430 23 S HA 0.412 4.882 4.470 -0.000 0.000 0.289 23 S C -1.311 173.247 174.600 -0.071 0.000 1.143 23 S CA -1.477 56.680 58.200 -0.072 0.000 1.067 23 S CB 1.541 64.689 63.200 -0.087 0.000 0.964 23 S HN -0.094 nan 8.310 nan 0.000 0.485 24 P HA -0.043 nan 4.420 nan 0.000 0.222 24 P C -0.182 177.054 177.300 -0.107 0.000 1.142 24 P CA 0.775 63.822 63.100 -0.088 0.000 0.788 24 P CB 0.123 31.773 31.700 -0.084 0.000 0.767 25 L N -0.359 120.811 121.223 -0.089 0.000 2.421 25 L HA 0.360 4.700 4.340 -0.000 0.000 0.263 25 L C 0.271 177.101 176.870 -0.066 0.000 1.122 25 L CA 0.196 54.989 54.840 -0.079 0.000 0.804 25 L CB 0.436 42.470 42.059 -0.042 0.000 1.150 25 L HN -0.097 nan 8.230 nan 0.000 0.457 26 D N 0.620 120.985 120.400 -0.058 0.000 2.470 26 D HA 0.292 4.932 4.640 -0.000 0.000 0.233 26 D C -1.044 175.241 176.300 -0.026 0.000 1.372 26 D CA -0.291 53.686 54.000 -0.039 0.000 0.994 26 D CB 1.438 42.208 40.800 -0.049 0.000 1.377 26 D HN 0.102 nan 8.370 nan 0.000 0.586 27 V N 3.766 123.684 119.914 0.007 0.000 2.614 27 V HA 0.260 4.380 4.120 -0.000 0.000 0.291 27 V C 1.462 177.556 176.094 -0.000 0.000 1.049 27 V CA 0.117 62.427 62.300 0.016 0.000 1.038 27 V CB 1.228 33.090 31.823 0.065 0.000 0.980 27 V HN 0.633 nan 8.190 nan 0.000 0.481 28 V N 2.577 122.480 119.914 -0.018 0.000 3.368 28 V HA 0.468 4.588 4.120 -0.000 0.000 0.255 28 V C 0.233 176.333 176.094 0.010 0.000 1.466 28 V CA 0.214 62.511 62.300 -0.005 0.000 1.095 28 V CB 0.799 32.618 31.823 -0.007 0.000 0.899 28 V HN 0.563 nan 8.190 nan 0.000 0.440 29 V N 0.809 120.723 119.914 0.000 0.000 2.925 29 V HA 0.715 4.835 4.120 -0.000 0.000 0.311 29 V C -1.731 174.381 176.094 0.030 0.000 1.104 29 V CA -0.749 61.586 62.300 0.057 0.000 0.954 29 V CB 2.393 34.336 31.823 0.199 0.000 1.022 29 V HN 0.331 nan 8.190 nan 0.000 0.427 30 I N 4.760 125.349 120.570 0.032 0.000 2.499 30 I HA 0.483 4.653 4.170 -0.000 0.000 0.288 30 I C -1.048 175.112 176.117 0.072 0.000 1.048 30 I CA -0.591 60.689 61.300 -0.033 0.000 1.062 30 I CB 2.123 39.925 38.000 -0.331 0.000 1.238 30 I HN 0.721 nan 8.210 nan 0.000 0.426 31 N N 5.162 123.967 118.700 0.176 0.000 2.399 31 N HA 0.411 5.151 4.740 -0.000 0.000 0.280 31 N C -1.749 173.873 175.510 0.186 0.000 1.008 31 N CA -0.276 52.895 53.050 0.202 0.000 0.894 31 N CB 1.467 40.148 38.487 0.323 0.000 1.273 31 N HN 0.549 nan 8.380 nan 0.000 0.486 32 D N 1.406 121.891 120.400 0.141 0.000 2.736 32 D HA 0.109 4.749 4.640 -0.000 0.000 0.223 32 D C 0.330 176.699 176.300 0.115 0.000 1.231 32 D CA -0.296 53.799 54.000 0.159 0.000 0.818 32 D CB 2.345 43.279 40.800 0.222 0.000 1.587 32 D HN 0.441 nan 8.370 nan 0.000 0.463 33 T N 1.006 115.622 114.554 0.104 0.000 2.918 33 T HA 0.011 4.361 4.350 -0.000 0.000 0.271 33 T C 0.918 175.660 174.700 0.070 0.000 1.104 33 T CA 1.700 63.845 62.100 0.075 0.000 1.114 33 T CB -0.374 68.531 68.868 0.061 0.000 0.855 33 T HN 0.433 nan 8.240 nan 0.000 0.518 37 V N 0.514 120.454 119.914 0.042 0.000 2.453 37 V HA -0.215 3.905 4.120 -0.000 0.000 0.252 37 V C 2.842 178.978 176.094 0.069 0.000 1.068 37 V CA 2.612 64.938 62.300 0.042 0.000 1.070 37 V CB -0.733 31.109 31.823 0.032 0.000 0.664 37 V HN 0.737 nan 8.190 nan 0.000 0.461 38 K N -0.151 120.289 120.400 0.067 0.000 1.969 38 K HA -0.220 4.099 4.320 -0.000 0.000 0.216 38 K C 2.319 178.994 176.600 0.124 0.000 1.048 38 K CA 1.772 58.107 56.287 0.080 0.000 0.948 38 K CB -0.418 32.108 32.500 0.045 0.000 0.726 38 K HN 0.486 nan 8.250 nan 0.000 0.442 39 Q N 0.249 120.117 119.800 0.114 0.000 2.118 39 Q HA -0.234 4.106 4.340 -0.000 0.000 0.211 39 Q C 2.231 178.370 176.000 0.233 0.000 0.998 39 Q CA 1.918 57.815 55.803 0.157 0.000 0.872 39 Q CB -0.481 28.335 28.738 0.131 0.000 0.925 39 Q HN 0.402 nan 8.270 nan 0.000 0.414 40 A N 0.791 123.741 122.820 0.218 0.000 1.898 40 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 40 A C 2.339 180.108 177.584 0.307 0.000 1.181 40 A CA 1.790 54.007 52.037 0.299 0.000 0.620 40 A CB -0.658 18.374 19.000 0.054 0.000 0.819 40 A HN 0.372 nan 8.150 nan 0.000 0.442 41 S N -1.181 114.639 115.700 0.200 0.000 2.361 41 S HA -0.253 4.217 4.470 -0.000 0.000 0.214 41 S C 1.929 176.646 174.600 0.196 0.000 1.034 41 S CA 1.827 60.131 58.200 0.174 0.000 1.025 41 S CB -0.731 62.553 63.200 0.141 0.000 0.996 41 S HN 0.721 nan 8.310 nan 0.000 0.422 42 H N 1.334 120.484 119.070 0.134 0.000 2.314 42 H HA -0.149 4.407 4.556 -0.000 0.000 0.288 42 H C 1.915 177.335 175.328 0.154 0.000 1.091 42 H CA 2.694 58.853 56.048 0.185 0.000 1.155 42 H CB -0.793 29.091 29.762 0.204 0.000 1.362 42 H HN 0.379 nan 8.280 nan 0.000 0.530 43 L N -0.314 121.053 121.223 0.240 0.000 2.353 43 L HA -0.134 4.206 4.340 -0.000 0.000 0.220 43 L C 2.260 179.141 176.870 0.018 0.000 1.133 43 L CA 0.486 55.394 54.840 0.113 0.000 0.798 43 L CB -0.306 41.828 42.059 0.125 0.000 0.922 43 L HN 0.325 nan 8.230 nan 0.000 0.445 44 L N -0.142 121.127 121.223 0.077 0.000 2.209 44 L HA -0.075 4.265 4.340 -0.000 0.000 0.207 44 L C 2.294 179.155 176.870 -0.014 0.000 1.094 44 L CA 1.591 56.456 54.840 0.041 0.000 0.790 44 L CB -0.329 41.877 42.059 0.245 0.000 0.932 44 L HN 0.004 nan 8.230 nan 0.000 0.447 45 K N -0.816 119.523 120.400 -0.102 0.000 2.099 45 K HA -0.008 4.312 4.320 -0.000 0.000 0.203 45 K C -0.357 175.949 176.600 -0.490 0.000 1.047 45 K CA 1.049 57.138 56.287 -0.329 0.000 0.963 45 K CB -0.133 31.944 32.500 -0.704 0.000 0.759 45 K HN 0.239 nan 8.250 nan 0.000 0.451 46 Y N 1.258 121.503 120.300 -0.091 0.000 2.417 46 Y HA 0.335 4.885 4.550 0.000 0.000 0.336 46 Y C -0.913 174.941 175.900 -0.077 0.000 0.961 46 Y CA -1.749 56.278 58.100 -0.122 0.000 1.215 46 Y CB 0.922 39.210 38.460 -0.287 0.000 1.120 46 Y HN -0.035 nan 8.280 nan 0.000 0.499 47 D N 0.313 120.762 120.400 0.082 0.000 2.278 47 D HA 0.335 4.975 4.640 -0.000 0.000 0.245 47 D C 0.398 176.727 176.300 0.049 0.000 1.052 47 D CA -0.285 53.741 54.000 0.043 0.000 0.834 47 D CB 1.760 42.565 40.800 0.008 0.000 1.194 47 D HN 0.357 nan 8.370 nan 0.000 0.481 48 S N 2.023 117.749 115.700 0.044 0.000 2.561 48 S HA 0.114 4.584 4.470 -0.000 0.000 0.225 48 S C 1.538 176.149 174.600 0.019 0.000 0.977 48 S CA 0.242 58.464 58.200 0.036 0.000 0.926 48 S CB 0.107 63.334 63.200 0.045 0.000 0.769 48 S HN 0.556 nan 8.310 nan 0.000 0.533 49 I N -0.563 120.015 120.570 0.013 0.000 4.197 49 I HA 0.180 4.350 4.170 -0.000 0.000 0.307 49 I C 1.092 177.193 176.117 -0.027 0.000 1.236 49 I CA 0.462 61.758 61.300 -0.006 0.000 1.321 49 I CB 0.309 38.312 38.000 0.004 0.000 1.309 49 I HN 0.164 nan 8.210 nan 0.000 0.450 50 L N 0.749 121.961 121.223 -0.018 0.000 2.554 50 L HA 0.373 4.713 4.340 -0.000 0.000 0.225 50 L C 0.964 177.810 176.870 -0.040 0.000 1.104 50 L CA 0.199 55.005 54.840 -0.056 0.000 0.866 50 L CB -0.309 41.734 42.059 -0.027 0.000 1.047 50 L HN 0.351 nan 8.230 nan 0.000 0.468 51 G N 0.431 109.230 108.800 -0.003 0.000 2.814 51 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.677 51 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.677 51 G C -0.104 174.834 174.900 0.062 0.000 1.429 51 G CA -0.571 44.543 45.100 0.024 0.000 0.868 51 G HN 0.021 nan 8.290 nan 0.000 0.553 52 T N 1.346 115.958 114.554 0.098 0.000 2.891 52 T HA 0.237 4.587 4.350 -0.000 0.000 0.296 52 T C 0.451 175.223 174.700 0.120 0.000 1.025 52 T CA 0.757 62.927 62.100 0.117 0.000 1.149 52 T CB 0.268 69.228 68.868 0.154 0.000 1.007 52 T HN 0.951 nan 8.240 nan 0.000 0.528 53 F N 3.323 123.213 119.950 -0.100 0.000 2.467 53 F HA 0.216 4.743 4.527 -0.000 0.000 0.362 53 F C 0.515 176.269 175.800 -0.077 0.000 1.090 53 F CA -2.035 55.915 58.000 -0.083 0.000 1.202 53 F CB 0.313 39.248 39.000 -0.109 0.000 1.113 53 F HN 0.467 nan 8.300 nan 0.000 0.541 54 D N 4.989 125.298 120.400 -0.150 0.000 2.435 54 D HA 0.523 5.163 4.640 -0.000 0.000 0.230 54 D C -0.845 175.088 176.300 -0.613 0.000 1.215 54 D CA 0.506 54.337 54.000 -0.281 0.000 0.947 54 D CB -0.255 40.486 40.800 -0.097 0.000 1.048 54 D HN 0.807 nan 8.370 nan 0.000 0.512 55 A N 3.070 125.513 122.820 -0.627 0.000 2.517 55 A HA 0.322 4.642 4.320 -0.000 0.000 0.296 55 A C -1.426 175.924 177.584 -0.389 0.000 0.983 55 A CA -0.987 50.688 52.037 -0.603 0.000 0.634 55 A CB 0.599 18.929 19.000 -1.117 0.000 1.341 55 A HN 0.300 nan 8.150 nan 0.000 0.438 56 D N 0.568 120.821 120.400 -0.244 0.000 2.339 56 D HA 0.491 5.131 4.640 -0.000 0.000 0.241 56 D C -0.783 175.447 176.300 -0.117 0.000 1.183 56 D CA 0.505 54.420 54.000 -0.142 0.000 0.859 56 D CB 0.967 41.717 40.800 -0.083 0.000 1.067 56 D HN 0.386 nan 8.370 nan 0.000 0.484 57 V N 5.704 125.563 119.914 -0.091 0.000 2.304 57 V HA 0.287 4.407 4.120 -0.000 0.000 0.278 57 V C 0.117 176.209 176.094 -0.004 0.000 1.018 57 V CA -0.759 61.520 62.300 -0.034 0.000 0.814 57 V CB 0.793 32.612 31.823 -0.007 0.000 1.021 57 V HN 0.511 nan 8.190 nan 0.000 0.440 58 K N 2.049 122.456 120.400 0.011 0.000 2.238 58 K HA 0.822 5.142 4.320 -0.000 0.000 0.239 58 K C 0.004 176.627 176.600 0.037 0.000 0.987 58 K CA -0.657 55.647 56.287 0.028 0.000 0.857 58 K CB 1.924 34.437 32.500 0.021 0.000 1.154 58 K HN 0.497 nan 8.250 nan 0.000 0.439 59 T N -1.692 112.889 114.554 0.046 0.000 2.874 59 T HA 0.502 4.852 4.350 -0.000 0.000 0.281 59 T C 0.803 175.522 174.700 0.032 0.000 0.994 59 T CA -0.038 62.089 62.100 0.044 0.000 1.015 59 T CB 0.736 69.636 68.868 0.054 0.000 1.028 59 T HN 1.015 nan 8.240 nan 0.000 0.523 60 G N 1.241 110.052 108.800 0.018 0.000 2.869 60 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.780 60 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.780 60 G C 0.221 175.131 174.900 0.017 0.000 1.407 60 G CA 0.311 45.421 45.100 0.017 0.000 0.963 60 G HN 0.882 nan 8.290 nan 0.000 0.551 61 D N -0.648 119.761 120.400 0.015 0.000 2.388 61 D HA 0.132 4.772 4.640 -0.000 0.000 0.208 61 D C 1.418 177.727 176.300 0.015 0.000 1.035 61 D CA 1.077 55.086 54.000 0.015 0.000 0.875 61 D CB 0.458 41.265 40.800 0.013 0.000 0.984 61 D HN 0.240 nan 8.370 nan 0.000 0.508 62 S N 0.144 115.853 115.700 0.014 0.000 2.794 62 S HA 0.581 5.051 4.470 -0.000 0.000 0.244 62 S C -0.249 174.358 174.600 0.012 0.000 1.045 62 S CA -0.438 57.770 58.200 0.013 0.000 1.114 62 S CB 1.388 64.597 63.200 0.014 0.000 1.085 62 S HN 0.356 nan 8.310 nan 0.000 0.488 63 A N 1.615 124.441 122.820 0.010 0.000 2.566 63 A HA 0.859 5.179 4.320 -0.000 0.000 0.290 63 A C -1.601 175.986 177.584 0.006 0.000 1.071 63 A CA -0.922 51.118 52.037 0.005 0.000 0.658 63 A CB 0.848 19.855 19.000 0.011 0.000 1.285 63 A HN 0.557 nan 8.150 nan 0.000 0.427 64 I N -2.035 118.535 120.570 0.001 0.000 2.994 64 I HA 0.871 5.041 4.170 -0.000 0.000 0.306 64 I C -0.538 175.587 176.117 0.013 0.000 1.195 64 I CA -0.694 60.612 61.300 0.011 0.000 1.001 64 I CB 2.161 40.166 38.000 0.008 0.000 1.244 64 I HN 0.623 nan 8.210 nan 0.000 0.437 65 S N 2.660 118.372 115.700 0.019 0.000 2.482 65 S HA 0.755 5.225 4.470 -0.000 0.000 0.303 65 S C -1.036 173.573 174.600 0.015 0.000 1.091 65 S CA -0.444 57.767 58.200 0.017 0.000 1.057 65 S CB 1.729 64.936 63.200 0.012 0.000 1.031 65 S HN 0.517 nan 8.310 nan 0.000 0.485 66 V N 4.781 124.704 119.914 0.016 0.000 2.340 66 V HA 0.365 4.485 4.120 -0.000 0.000 0.277 66 V C -0.689 175.396 176.094 -0.016 0.000 1.017 66 V CA -0.456 61.841 62.300 -0.005 0.000 0.820 66 V CB 0.861 32.704 31.823 0.034 0.000 1.028 66 V HN 1.083 nan 8.190 nan 0.000 0.436 67 D N 4.197 124.570 120.400 -0.044 0.000 2.945 67 D HA -0.179 4.461 4.640 -0.000 0.000 0.225 67 D C 1.314 177.623 176.300 0.015 0.000 1.158 67 D CA 2.333 56.325 54.000 -0.014 0.000 0.805 67 D CB -1.085 39.739 40.800 0.041 0.000 1.098 67 D HN 1.209 nan 8.370 nan 0.000 0.426 68 G N -1.025 107.781 108.800 0.009 0.000 2.490 68 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.214 68 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.214 68 G C 0.371 175.284 174.900 0.022 0.000 1.151 68 G CA 0.193 45.302 45.100 0.015 0.000 0.684 68 G HN 0.396 nan 8.290 nan 0.000 0.518 69 K N 2.026 122.447 120.400 0.035 0.000 2.430 69 K HA 0.354 4.674 4.320 -0.000 0.000 0.280 69 K C 0.533 177.151 176.600 0.030 0.000 1.063 69 K CA 0.398 56.707 56.287 0.038 0.000 1.071 69 K CB 0.262 32.799 32.500 0.060 0.000 0.899 69 K HN 0.378 nan 8.250 nan 0.000 0.473 70 V N 6.562 126.490 119.914 0.023 0.000 2.567 70 V HA 0.468 4.588 4.120 -0.000 0.000 0.289 70 V C 0.654 176.758 176.094 0.016 0.000 1.049 70 V CA -0.685 61.626 62.300 0.018 0.000 0.969 70 V CB 1.198 33.031 31.823 0.016 0.000 0.995 70 V HN 0.569 nan 8.190 nan 0.000 0.471 71 I N 3.010 123.585 120.570 0.009 0.000 2.619 71 I HA 0.425 4.595 4.170 -0.000 0.000 0.292 71 I C -0.248 175.867 176.117 -0.004 0.000 1.100 71 I CA -0.776 60.524 61.300 0.000 0.000 1.043 71 I CB 2.331 40.321 38.000 -0.016 0.000 1.239 71 I HN 0.513 nan 8.210 nan 0.000 0.420 72 K N 4.045 124.451 120.400 0.011 0.000 2.174 72 K HA 0.595 4.915 4.320 -0.000 0.000 0.275 72 K C -1.040 175.566 176.600 0.010 0.000 1.015 72 K CA -0.556 55.743 56.287 0.020 0.000 0.933 72 K CB 2.006 34.535 32.500 0.049 0.000 1.025 72 K HN 0.255 nan 8.250 nan 0.000 0.463 73 V N 4.174 124.089 119.914 0.003 0.000 2.407 73 V HA 0.236 4.356 4.120 -0.000 0.000 0.291 73 V C -0.042 176.063 176.094 0.018 0.000 1.018 73 V CA -0.743 61.552 62.300 -0.009 0.000 0.842 73 V CB 1.358 33.160 31.823 -0.035 0.000 0.996 73 V HN 0.627 nan 8.190 nan 0.000 0.426 74 V N 2.369 122.305 119.914 0.037 0.000 3.229 74 V HA 0.919 5.039 4.120 -0.000 0.000 0.310 74 V C -0.089 176.021 176.094 0.027 0.000 1.206 74 V CA -0.710 61.603 62.300 0.022 0.000 1.051 74 V CB 2.422 34.248 31.823 0.004 0.000 1.183 74 V HN 0.720 nan 8.190 nan 0.000 0.466 75 S N 0.990 116.694 115.700 0.007 0.000 2.417 75 S HA 0.389 4.859 4.470 -0.000 0.000 0.189 75 S C -1.460 173.142 174.600 0.002 0.000 1.005 75 S CA -0.489 57.724 58.200 0.021 0.000 1.116 75 S CB 0.095 63.313 63.200 0.030 0.000 1.343 75 S HN 0.879 nan 8.310 nan 0.000 0.406 76 D N 1.504 121.899 120.400 -0.009 0.000 2.549 76 D HA 0.279 4.919 4.640 -0.000 0.000 0.251 76 D C 0.767 177.077 176.300 0.018 0.000 1.153 76 D CA -0.575 53.411 54.000 -0.024 0.000 0.861 76 D CB 1.307 42.054 40.800 -0.087 0.000 1.207 76 D HN 0.238 nan 8.370 nan 0.000 0.543 77 R N 1.302 121.823 120.500 0.035 0.000 2.341 77 R HA -0.047 4.293 4.340 -0.000 0.000 0.213 77 R C 0.481 176.851 176.300 0.117 0.000 1.082 77 R CA 0.508 56.657 56.100 0.081 0.000 1.017 77 R CB 0.137 30.471 30.300 0.057 0.000 0.860 77 R HN 0.217 nan 8.270 nan 0.000 0.473 78 N N 0.248 118.966 118.700 0.030 0.000 2.524 78 N HA 0.139 4.879 4.740 -0.000 0.000 0.261 78 N C -2.276 173.143 175.510 -0.153 0.000 0.998 78 N CA -2.102 50.931 53.050 -0.029 0.000 0.915 78 N CB 2.028 40.488 38.487 -0.045 0.000 1.187 78 N HN -0.268 nan 8.380 nan 0.000 0.507 79 P HA -0.234 nan 4.420 nan 0.000 0.216 79 P C 1.661 178.717 177.300 -0.405 0.000 1.167 79 P CA 1.893 64.726 63.100 -0.446 0.000 0.914 79 P CB 0.103 31.291 31.700 -0.853 0.000 0.793 80 V N -1.918 117.798 119.914 -0.329 0.000 2.353 80 V HA -0.380 3.740 4.120 -0.000 0.000 0.260 80 V C 1.663 177.618 176.094 -0.232 0.000 1.091 80 V CA 2.716 64.876 62.300 -0.234 0.000 1.088 80 V CB -1.962 29.761 31.823 -0.166 0.000 0.672 80 V HN 0.056 nan 8.190 nan 0.000 0.455 81 N N 0.718 119.274 118.700 -0.241 0.000 2.216 81 N HA 0.153 4.893 4.740 -0.000 0.000 0.183 81 N C 0.595 175.909 175.510 -0.326 0.000 1.017 81 N CA 0.803 53.719 53.050 -0.223 0.000 0.861 81 N CB -0.655 37.730 38.487 -0.169 0.000 0.986 81 N HN 0.583 nan 8.380 nan 0.000 0.428 82 L N 2.618 123.530 121.223 -0.519 0.000 2.653 82 L HA -0.010 4.330 4.340 -0.000 0.000 0.288 82 L C -1.648 174.773 176.870 -0.749 0.000 1.243 82 L CA -0.694 53.623 54.840 -0.873 0.000 0.906 82 L CB -0.165 40.877 42.059 -1.695 0.000 1.154 82 L HN 0.085 nan 8.230 nan 0.000 0.498 83 P HA -0.058 nan 4.420 nan 0.000 0.225 83 P C 0.552 177.965 177.300 0.188 0.000 1.768 83 P CA 0.187 63.221 63.100 -0.111 0.000 0.943 83 P CB -0.181 31.500 31.700 -0.030 0.000 1.936 84 W N 0.965 122.288 121.300 0.039 0.000 2.381 84 W HA -0.077 4.583 4.660 -0.000 0.000 0.301 84 W C 2.452 178.997 176.519 0.044 0.000 1.205 84 W CA 0.550 57.925 57.345 0.050 0.000 1.285 84 W CB -0.745 28.759 29.460 0.073 0.000 1.133 84 W HN 0.186 nan 8.180 nan 0.000 0.521 85 G N 0.329 109.299 108.800 0.283 0.000 2.402 85 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.216 85 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.216 85 G C 1.093 176.074 174.900 0.136 0.000 1.162 85 G CA 1.304 46.508 45.100 0.173 0.000 0.777 85 G HN 0.107 nan 8.290 nan 0.000 0.539 86 D N 0.652 121.123 120.400 0.119 0.000 2.149 86 D HA -0.081 4.559 4.640 -0.000 0.000 0.198 86 D C 2.380 178.742 176.300 0.104 0.000 0.990 86 D CA 0.971 55.026 54.000 0.090 0.000 0.839 86 D CB -0.118 40.721 40.800 0.065 0.000 0.948 86 D HN 0.351 nan 8.370 nan 0.000 0.460 87 M N -0.564 119.126 119.600 0.150 0.000 2.495 87 M HA 0.168 4.648 4.480 -0.000 0.000 0.237 87 M C 0.790 177.154 176.300 0.106 0.000 1.131 87 M CA 0.171 55.550 55.300 0.132 0.000 1.032 87 M CB 0.823 33.530 32.600 0.177 0.000 1.513 87 M HN -0.066 nan 8.290 nan 0.000 0.488 88 G N 2.500 111.371 108.800 0.118 0.000 2.333 88 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.296 88 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.296 88 G C -0.228 174.716 174.900 0.073 0.000 1.059 88 G CA -0.415 44.745 45.100 0.099 0.000 1.050 88 G HN 0.374 nan 8.290 nan 0.000 0.508 89 I N 0.920 121.534 120.570 0.073 0.000 2.494 89 I HA 0.115 4.285 4.170 -0.000 0.000 0.289 89 I C 0.947 177.055 176.117 -0.015 0.000 1.106 89 I CA -0.208 61.060 61.300 -0.052 0.000 1.369 89 I CB 0.844 38.706 38.000 -0.230 0.000 1.410 89 I HN 0.134 nan 8.210 nan 0.000 0.523 90 D N 5.016 125.400 120.400 -0.026 0.000 2.213 90 D HA 0.057 4.697 4.640 -0.000 0.000 0.205 90 D C 0.320 176.649 176.300 0.048 0.000 0.961 90 D CA 0.894 54.943 54.000 0.082 0.000 0.853 90 D CB 0.353 41.099 40.800 -0.090 0.000 0.967 90 D HN 0.287 nan 8.370 nan 0.000 0.496 91 L N 0.018 121.173 121.223 -0.113 0.000 2.445 91 L HA 0.512 4.852 4.340 -0.000 0.000 0.262 91 L C -1.649 175.055 176.870 -0.277 0.000 0.974 91 L CA -0.992 53.767 54.840 -0.134 0.000 0.822 91 L CB 2.358 44.347 42.059 -0.117 0.000 1.339 91 L HN -0.300 nan 8.230 nan 0.000 0.409 92 V N 5.628 125.359 119.914 -0.305 0.000 2.487 92 V HA 0.496 4.616 4.120 -0.000 0.000 0.298 92 V C -0.438 175.446 176.094 -0.350 0.000 1.028 92 V CA -0.526 61.506 62.300 -0.446 0.000 0.860 92 V CB 2.042 33.483 31.823 -0.638 0.000 0.991 92 V HN 0.533 nan 8.190 nan 0.000 0.427 93 I N 4.262 124.624 120.570 -0.347 0.000 2.268 93 I HA 0.254 4.424 4.170 -0.000 0.000 0.290 93 I C 0.560 176.543 176.117 -0.223 0.000 1.125 93 I CA -0.461 60.635 61.300 -0.340 0.000 1.236 93 I CB 0.609 38.265 38.000 -0.573 0.000 1.469 93 I HN 0.675 nan 8.210 nan 0.000 0.512 94 E N 4.739 124.846 120.200 -0.155 0.000 1.795 94 E HA 0.267 4.617 4.350 -0.000 0.000 0.261 94 E C 0.705 177.328 176.600 0.038 0.000 1.238 94 E CA -0.026 56.370 56.400 -0.006 0.000 1.001 94 E CB -0.046 29.698 29.700 0.073 0.000 1.065 94 E HN 0.647 nan 8.360 nan 0.000 0.418 95 G N 2.973 111.800 108.800 0.044 0.000 4.662 95 G HA2 0.172 4.132 3.960 -0.000 0.000 0.328 95 G HA3 0.172 4.132 3.960 -0.000 0.000 0.328 95 G C 0.634 175.573 174.900 0.066 0.000 1.451 95 G CA 0.069 45.196 45.100 0.045 0.000 1.154 95 G HN 0.506 nan 8.290 nan 0.000 0.547 96 T N -3.399 111.191 114.554 0.061 0.000 2.964 96 T HA 0.368 4.718 4.350 -0.000 0.000 0.249 96 T C 1.865 176.530 174.700 -0.058 0.000 1.000 96 T CA 1.046 63.153 62.100 0.011 0.000 0.992 96 T CB 0.354 69.214 68.868 -0.014 0.000 1.087 96 T HN 1.445 nan 8.240 nan 0.000 0.489 97 G N 0.817 109.587 108.800 -0.051 0.000 2.176 97 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.253 97 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.253 97 G C 0.907 175.735 174.900 -0.119 0.000 0.979 97 G CA 0.690 45.752 45.100 -0.063 0.000 0.641 97 G HN 1.460 nan 8.290 nan 0.000 0.530 98 V N -3.661 116.103 119.914 -0.251 0.000 2.911 98 V HA 0.553 4.673 4.120 -0.000 0.000 0.237 98 V C 1.429 177.376 176.094 -0.245 0.000 1.156 98 V CA 0.695 62.779 62.300 -0.361 0.000 1.180 98 V CB -0.433 30.981 31.823 -0.681 0.000 0.932 98 V HN 0.299 nan 8.190 nan 0.000 0.483 99 F N 3.186 123.171 119.950 0.057 0.000 2.605 99 F HA 0.478 5.005 4.527 0.000 0.000 0.352 99 F C 1.076 176.916 175.800 0.066 0.000 1.236 99 F CA -0.147 57.895 58.000 0.069 0.000 1.267 99 F CB 0.813 39.881 39.000 0.114 0.000 1.632 99 F HN 0.146 nan 8.300 nan 0.000 0.639 100 V N -2.425 117.594 119.914 0.176 0.000 3.380 100 V HA 0.235 4.355 4.120 -0.000 0.000 0.307 100 V C -0.324 175.823 176.094 0.087 0.000 1.434 100 V CA -0.335 62.028 62.300 0.106 0.000 1.075 100 V CB -0.696 31.158 31.823 0.052 0.000 0.954 100 V HN 0.417 nan 8.190 nan 0.000 0.444 101 D N -1.809 118.657 120.400 0.109 0.000 2.423 101 D HA 0.462 5.102 4.640 -0.000 0.000 0.235 101 D C 1.048 177.391 176.300 0.071 0.000 1.011 101 D CA -0.949 53.095 54.000 0.074 0.000 0.963 101 D CB 1.237 42.077 40.800 0.066 0.000 1.349 101 D HN -0.295 nan 8.370 nan 0.000 0.508 102 R N 0.709 121.237 120.500 0.045 0.000 2.143 102 R HA -0.198 4.142 4.340 -0.000 0.000 0.239 102 R C 1.072 177.394 176.300 0.036 0.000 1.126 102 R CA 2.097 58.218 56.100 0.035 0.000 0.927 102 R CB -1.062 29.251 30.300 0.021 0.000 0.860 102 R HN 0.650 nan 8.270 nan 0.000 0.433 103 D N -0.950 119.469 120.400 0.032 0.000 2.127 103 D HA -0.158 4.482 4.640 -0.000 0.000 0.190 103 D C 1.871 178.177 176.300 0.010 0.000 1.000 103 D CA 1.864 55.876 54.000 0.020 0.000 0.839 103 D CB -0.685 40.131 40.800 0.028 0.000 0.955 103 D HN 0.470 nan 8.370 nan 0.000 0.446 104 G N 0.378 109.215 108.800 0.061 0.000 2.484 104 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.215 104 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.215 104 G C 1.707 176.580 174.900 -0.046 0.000 1.219 104 G CA 1.476 46.615 45.100 0.066 0.000 0.791 104 G HN 0.400 nan 8.290 nan 0.000 0.550 105 A N 0.830 123.717 122.820 0.112 0.000 1.986 105 A HA 0.040 4.360 4.320 -0.000 0.000 0.220 105 A C 2.682 180.331 177.584 0.107 0.000 1.171 105 A CA 2.312 54.451 52.037 0.169 0.000 0.640 105 A CB -1.153 17.943 19.000 0.160 0.000 0.811 105 A HN 0.670 nan 8.150 nan 0.000 0.451 106 G N -0.186 108.634 108.800 0.034 0.000 2.440 106 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.218 106 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.218 106 G C 1.551 176.437 174.900 -0.024 0.000 1.154 106 G CA 1.091 46.203 45.100 0.019 0.000 0.767 106 G HN 0.627 nan 8.290 nan 0.000 0.552 107 K N -0.304 120.006 120.400 -0.150 0.000 2.293 107 K HA -0.173 4.147 4.320 -0.000 0.000 0.204 107 K C 2.097 178.580 176.600 -0.195 0.000 1.045 107 K CA 1.190 57.334 56.287 -0.239 0.000 0.933 107 K CB -0.222 32.009 32.500 -0.448 0.000 0.736 107 K HN 0.401 nan 8.250 nan 0.000 0.463 108 H N 0.514 119.580 119.070 -0.007 0.000 2.363 108 H HA 0.008 4.564 4.556 -0.000 0.000 0.301 108 H C 2.182 177.633 175.328 0.206 0.000 1.074 108 H CA 1.044 57.206 56.048 0.190 0.000 1.354 108 H CB -0.059 29.822 29.762 0.198 0.000 1.397 108 H HN 0.127 nan 8.280 nan 0.000 0.516 109 L N 0.627 121.981 121.223 0.218 0.000 2.042 109 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 109 L C 2.688 179.627 176.870 0.114 0.000 1.076 109 L CA 1.254 56.183 54.840 0.148 0.000 0.749 109 L CB -0.496 41.616 42.059 0.088 0.000 0.893 109 L HN 0.239 nan 8.230 nan 0.000 0.432 110 Q N 0.048 119.885 119.800 0.061 0.000 2.061 110 Q HA -0.209 4.131 4.340 -0.000 0.000 0.204 110 Q C 2.337 178.356 176.000 0.033 0.000 0.984 110 Q CA 1.624 57.440 55.803 0.022 0.000 0.846 110 Q CB -0.375 28.345 28.738 -0.028 0.000 0.902 110 Q HN 0.576 nan 8.270 nan 0.000 0.421 111 A N 0.082 122.922 122.820 0.035 0.000 2.234 111 A HA 0.023 4.343 4.320 -0.000 0.000 0.216 111 A C 1.545 179.213 177.584 0.141 0.000 1.167 111 A CA 1.294 53.332 52.037 0.001 0.000 0.698 111 A CB -0.598 18.292 19.000 -0.184 0.000 0.779 111 A HN 0.583 nan 8.150 nan 0.000 0.475 112 G N -3.076 105.834 108.800 0.184 0.000 2.184 112 G HA2 0.181 4.141 3.960 -0.000 0.000 0.206 112 G HA3 0.181 4.141 3.960 -0.000 0.000 0.206 112 G C 0.354 175.396 174.900 0.236 0.000 0.995 112 G CA 0.185 45.399 45.100 0.189 0.000 0.651 112 G HN 1.556 nan 8.290 nan 0.000 0.511 113 A N -0.015 122.989 122.820 0.307 0.000 2.351 113 A HA 0.733 5.053 4.320 -0.000 0.000 0.257 113 A C 1.224 178.893 177.584 0.140 0.000 1.087 113 A CA 0.968 53.123 52.037 0.197 0.000 0.798 113 A CB 0.459 19.557 19.000 0.164 0.000 1.033 113 A HN 0.347 nan 8.150 nan 0.000 0.488 114 K N 0.388 120.861 120.400 0.122 0.000 2.168 114 K HA 0.095 4.415 4.320 -0.000 0.000 0.201 114 K C 0.135 176.801 176.600 0.110 0.000 1.049 114 K CA 0.913 57.284 56.287 0.140 0.000 0.974 114 K CB 0.102 32.755 32.500 0.254 0.000 0.792 114 K HN 0.609 nan 8.250 nan 0.000 0.463 115 K N 0.740 121.206 120.400 0.110 0.000 2.443 115 K HA 0.452 4.772 4.320 -0.000 0.000 0.251 115 K C -1.439 175.166 176.600 0.008 0.000 0.972 115 K CA -0.718 55.618 56.287 0.080 0.000 0.833 115 K CB 3.081 35.674 32.500 0.154 0.000 1.317 115 K HN -0.272 nan 8.250 nan 0.000 0.441 116 V N 2.943 122.861 119.914 0.007 0.000 2.419 116 V HA 0.247 4.367 4.120 -0.000 0.000 0.287 116 V C -0.719 175.354 176.094 -0.034 0.000 1.017 116 V CA -0.732 61.540 62.300 -0.047 0.000 0.844 116 V CB 1.436 33.263 31.823 0.006 0.000 1.011 116 V HN 0.615 nan 8.190 nan 0.000 0.429 117 L N 6.297 127.470 121.223 -0.082 0.000 2.283 117 L HA 0.526 4.866 4.340 -0.000 0.000 0.287 117 L C -0.265 176.566 176.870 -0.064 0.000 1.073 117 L CA -0.260 54.538 54.840 -0.070 0.000 0.822 117 L CB 0.590 42.579 42.059 -0.117 0.000 1.186 117 L HN 0.529 nan 8.230 nan 0.000 0.436 118 I N 4.532 125.095 120.570 -0.011 0.000 2.363 118 I HA 0.009 4.179 4.170 -0.000 0.000 0.292 118 I C 1.235 177.377 176.117 0.041 0.000 1.075 118 I CA -0.193 61.119 61.300 0.021 0.000 1.333 118 I CB 1.280 39.307 38.000 0.045 0.000 1.415 118 I HN 0.616 nan 8.210 nan 0.000 0.502 119 T N 2.997 117.580 114.554 0.049 0.000 3.722 119 T HA 0.437 4.787 4.350 -0.000 0.000 0.247 119 T C 0.240 175.046 174.700 0.176 0.000 1.004 119 T CA -0.208 61.987 62.100 0.157 0.000 0.947 119 T CB -0.423 68.531 68.868 0.142 0.000 1.114 119 T HN 0.688 nan 8.240 nan 0.000 0.633 120 A N 0.479 123.365 122.820 0.110 0.000 2.536 120 A HA 0.794 5.114 4.320 -0.000 0.000 0.293 120 A C -2.853 174.750 177.584 0.033 0.000 1.119 120 A CA -1.679 50.379 52.037 0.034 0.000 0.654 120 A CB 0.391 19.390 19.000 -0.002 0.000 1.291 120 A HN 0.191 nan 8.150 nan 0.000 0.439 121 P HA 0.324 nan 4.420 nan 0.000 0.336 121 P C -0.708 176.591 177.300 -0.002 0.000 1.435 121 P CA 0.327 63.424 63.100 -0.005 0.000 0.860 121 P CB 0.256 31.942 31.700 -0.022 0.000 2.095 122 K N -1.049 119.355 120.400 0.007 0.000 2.615 122 K HA 0.579 4.899 4.320 -0.000 0.000 0.249 122 K C -0.220 176.383 176.600 0.005 0.000 0.977 122 K CA 0.241 56.532 56.287 0.006 0.000 0.833 122 K CB 0.752 33.261 32.500 0.015 0.000 1.208 122 K HN 0.679 nan 8.250 nan 0.000 0.443 123 G N 3.002 111.800 108.800 -0.003 0.000 2.475 123 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.223 123 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.223 123 G C -1.305 173.588 174.900 -0.012 0.000 1.201 123 G CA -0.108 44.990 45.100 -0.004 0.000 0.962 123 G HN 0.685 nan 8.290 nan 0.000 0.586 124 D N 1.215 121.609 120.400 -0.010 0.000 2.468 124 D HA 0.579 5.219 4.640 -0.000 0.000 0.218 124 D C 0.302 176.589 176.300 -0.023 0.000 1.155 124 D CA -0.087 53.903 54.000 -0.017 0.000 0.924 124 D CB -0.430 40.363 40.800 -0.011 0.000 1.029 124 D HN 0.605 nan 8.370 nan 0.000 0.515 125 I N 3.149 123.694 120.570 -0.041 0.000 2.752 125 I HA 0.307 4.477 4.170 -0.000 0.000 0.295 125 I C -2.285 173.760 176.117 -0.120 0.000 1.219 125 I CA -2.501 58.765 61.300 -0.057 0.000 1.030 125 I CB 2.476 40.452 38.000 -0.040 0.000 1.259 125 I HN 0.122 nan 8.210 nan 0.000 0.423 126 P HA 0.145 nan 4.420 nan 0.000 0.271 126 P C -0.957 175.999 177.300 -0.574 0.000 1.233 126 P CA 0.150 63.009 63.100 -0.402 0.000 0.764 126 P CB 0.406 31.896 31.700 -0.351 0.000 0.825 127 T N 4.016 118.233 114.554 -0.562 0.000 2.779 127 T HA 0.479 4.829 4.350 -0.000 0.000 0.280 127 T C -0.800 173.665 174.700 -0.393 0.000 0.987 127 T CA -0.177 61.699 62.100 -0.372 0.000 0.966 127 T CB 0.239 69.014 68.868 -0.156 0.000 0.933 127 T HN 0.100 nan 8.240 nan 0.000 0.442 128 Y N 0.996 121.310 120.300 0.023 0.000 2.425 128 Y HA 0.563 5.113 4.550 -0.000 0.000 0.344 128 Y C -0.326 175.573 175.900 -0.001 0.000 0.969 128 Y CA -1.462 56.647 58.100 0.016 0.000 1.052 128 Y CB 1.639 40.108 38.460 0.015 0.000 1.215 128 Y HN 0.292 nan 8.280 nan 0.000 0.451 129 V N 3.775 123.788 119.914 0.165 0.000 2.289 129 V HA 0.193 4.313 4.120 -0.000 0.000 0.272 129 V C -0.409 175.715 176.094 0.051 0.000 1.026 129 V CA -1.183 61.166 62.300 0.080 0.000 0.807 129 V CB 0.856 32.711 31.823 0.052 0.000 1.044 129 V HN 0.637 nan 8.190 nan 0.000 0.443 130 V N 4.838 124.765 119.914 0.021 0.000 2.699 130 V HA 0.191 4.311 4.120 -0.000 0.000 0.296 130 V C 1.594 177.692 176.094 0.007 0.000 1.030 130 V CA 1.850 64.147 62.300 -0.005 0.000 1.219 130 V CB -0.881 30.921 31.823 -0.035 0.000 0.848 130 V HN 1.278 nan 8.190 nan 0.000 0.468 131 G N 3.251 112.058 108.800 0.012 0.000 2.253 131 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.209 131 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.209 131 G C 0.344 175.262 174.900 0.030 0.000 0.997 131 G CA 0.046 45.160 45.100 0.022 0.000 0.640 131 G HN 0.749 nan 8.290 nan 0.000 0.496 132 V N 0.978 120.912 119.914 0.033 0.000 3.635 132 V HA 0.301 4.421 4.120 -0.000 0.000 0.266 132 V C 0.987 177.110 176.094 0.048 0.000 1.316 132 V CA 1.527 63.850 62.300 0.037 0.000 1.060 132 V CB -0.206 31.636 31.823 0.031 0.000 0.820 132 V HN 0.945 nan 8.190 nan 0.000 0.447 133 N N -0.339 118.393 118.700 0.054 0.000 3.503 133 N HA -0.088 4.652 4.740 -0.000 0.000 0.145 133 N C 0.786 176.312 175.510 0.027 0.000 1.029 133 N CA 0.368 53.457 53.050 0.064 0.000 2.824 133 N CB -0.377 38.179 38.487 0.115 0.000 1.282 133 N HN 0.281 nan 8.380 nan 0.000 0.780 134 E N 1.106 121.291 120.200 -0.025 0.000 2.418 134 E HA -0.148 4.202 4.350 -0.000 0.000 0.197 134 E C 0.635 177.151 176.600 -0.140 0.000 1.026 134 E CA 0.902 57.226 56.400 -0.127 0.000 0.862 134 E CB -0.020 29.629 29.700 -0.085 0.000 0.799 134 E HN 0.647 nan 8.360 nan 0.000 0.518 135 E N 0.609 120.769 120.200 -0.067 0.000 2.427 135 E HA 0.029 4.379 4.350 -0.000 0.000 0.196 135 E C 1.898 178.462 176.600 -0.061 0.000 1.028 135 E CA 0.591 56.965 56.400 -0.043 0.000 0.864 135 E CB -0.058 29.633 29.700 -0.014 0.000 0.813 135 E HN 0.478 nan 8.360 nan 0.000 0.514 136 G N 0.664 109.414 108.800 -0.082 0.000 2.471 136 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.219 136 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.219 136 G C 0.370 175.200 174.900 -0.116 0.000 1.125 136 G CA -0.011 45.078 45.100 -0.018 0.000 0.775 136 G HN 0.213 nan 8.290 nan 0.000 0.548 137 Y N 2.731 122.672 120.300 -0.598 0.000 2.550 137 Y HA 0.379 4.929 4.550 0.000 0.000 0.343 137 Y C 0.365 176.173 175.900 -0.154 0.000 1.245 137 Y CA 0.034 57.801 58.100 -0.554 0.000 1.462 137 Y CB 0.776 38.831 38.460 -0.675 0.000 1.340 137 Y HN 0.078 nan 8.280 nan 0.000 0.604 138 T N 1.455 115.403 114.554 -1.010 0.000 2.993 138 T HA 0.140 4.490 4.350 -0.000 0.000 0.312 138 T C 0.027 174.164 174.700 -0.940 0.000 1.115 138 T CA -0.721 60.951 62.100 -0.713 0.000 1.027 138 T CB 0.884 69.572 68.868 -0.300 0.000 1.116 138 T HN 0.804 nan 8.240 nan 0.000 0.464 139 H N 2.366 121.072 119.070 -0.606 0.000 2.554 139 H HA 0.030 4.586 4.556 -0.000 0.000 0.290 139 H C 1.978 177.158 175.328 -0.247 0.000 1.058 139 H CA 1.909 57.754 56.048 -0.339 0.000 1.224 139 H CB -0.249 29.386 29.762 -0.212 0.000 1.359 139 H HN 0.815 nan 8.280 nan 0.000 0.589 140 A N -0.168 122.482 122.820 -0.283 0.000 1.969 140 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 140 A C 0.895 178.377 177.584 -0.170 0.000 1.169 140 A CA 0.896 52.816 52.037 -0.196 0.000 0.635 140 A CB 0.002 18.930 19.000 -0.121 0.000 0.810 140 A HN 0.453 nan 8.150 nan 0.000 0.445 141 D N 0.608 120.925 120.400 -0.138 0.000 2.417 141 D HA 0.151 4.791 4.640 -0.000 0.000 0.250 141 D C 1.133 177.445 176.300 0.019 0.000 1.166 141 D CA 1.057 55.063 54.000 0.011 0.000 0.881 141 D CB 1.170 42.084 40.800 0.191 0.000 1.164 141 D HN 0.441 nan 8.370 nan 0.000 0.467 142 T N -0.540 114.019 114.554 0.009 0.000 3.037 142 T HA 0.179 4.529 4.350 -0.000 0.000 0.252 142 T C 0.974 175.704 174.700 0.051 0.000 1.073 142 T CA 0.105 62.212 62.100 0.010 0.000 1.091 142 T CB 0.440 69.305 68.868 -0.004 0.000 0.935 142 T HN 0.320 nan 8.240 nan 0.000 0.488 143 I N 2.644 123.250 120.570 0.059 0.000 2.497 143 I HA 0.498 4.668 4.170 -0.000 0.000 0.284 143 I C -0.963 175.183 176.117 0.049 0.000 1.060 143 I CA -1.320 60.012 61.300 0.053 0.000 1.071 143 I CB 2.040 40.065 38.000 0.042 0.000 1.216 143 I HN 0.281 nan 8.210 nan 0.000 0.442 144 I N 2.772 123.374 120.570 0.054 0.000 2.785 144 I HA 0.764 4.934 4.170 -0.000 0.000 0.302 144 I C -0.269 175.845 176.117 -0.005 0.000 1.069 144 I CA -0.594 60.718 61.300 0.019 0.000 1.045 144 I CB 2.352 40.436 38.000 0.140 0.000 1.236 144 I HN 0.505 nan 8.210 nan 0.000 0.429 145 S N 2.043 117.715 115.700 -0.048 0.000 2.482 145 S HA 0.379 4.849 4.470 -0.000 0.000 0.303 145 S C -0.209 174.397 174.600 0.010 0.000 1.091 145 S CA -0.675 57.520 58.200 -0.010 0.000 1.057 145 S CB 1.498 64.689 63.200 -0.016 0.000 1.031 145 S HN 0.783 nan 8.310 nan 0.000 0.485 146 N N 2.581 121.318 118.700 0.060 0.000 2.389 146 N HA 0.421 5.161 4.740 -0.000 0.000 0.237 146 N C 0.641 176.253 175.510 0.170 0.000 1.148 146 N CA 0.667 53.765 53.050 0.079 0.000 0.854 146 N CB -0.566 37.917 38.487 -0.006 0.000 1.115 146 N HN 1.151 nan 8.380 nan 0.000 0.492 147 A N -0.798 122.090 122.820 0.114 0.000 6.484 147 A HA -0.182 4.138 4.320 -0.000 0.000 0.261 147 A C 0.449 178.105 177.584 0.120 0.000 2.084 147 A CA 0.653 52.745 52.037 0.091 0.000 0.721 147 A CB -1.970 17.072 19.000 0.069 0.000 1.059 147 A HN 0.756 nan 8.150 nan 0.000 0.382 148 S N -1.355 114.353 115.700 0.012 0.000 2.707 148 S HA 0.459 4.929 4.470 -0.000 0.000 0.276 148 S C 1.535 176.041 174.600 -0.157 0.000 1.179 148 S CA -0.067 58.057 58.200 -0.126 0.000 0.992 148 S CB 0.759 63.887 63.200 -0.119 0.000 1.030 148 S HN 2.273 nan 8.310 nan 0.000 0.554 149 C N -0.600 118.508 119.300 -0.320 0.000 2.440 149 C HA -0.010 4.450 4.460 -0.000 0.000 0.278 149 C C 2.454 177.375 174.990 -0.114 0.000 1.295 149 C CA 0.956 59.889 59.018 -0.141 0.000 1.738 149 C CB -2.244 25.498 27.740 0.003 0.000 1.987 149 C HN 0.884 nan 8.230 nan 0.000 0.492 150 T N 1.566 116.034 114.554 -0.143 0.000 2.698 150 T HA -0.104 4.246 4.350 -0.000 0.000 0.260 150 T C 1.950 176.486 174.700 -0.273 0.000 1.044 150 T CA 2.395 64.328 62.100 -0.278 0.000 1.149 150 T CB -0.826 67.969 68.868 -0.122 0.000 0.864 150 T HN 0.642 nan 8.240 nan 0.000 0.419 151 T N 2.077 116.541 114.554 -0.150 0.000 2.653 151 T HA -0.174 4.176 4.350 -0.000 0.000 0.268 151 T C 1.900 176.540 174.700 -0.101 0.000 1.035 151 T CA 1.594 63.627 62.100 -0.112 0.000 1.154 151 T CB -0.639 68.193 68.868 -0.060 0.000 0.862 151 T HN 0.391 nan 8.240 nan 0.000 0.441 152 N N -0.482 118.189 118.700 -0.049 0.000 2.513 152 N HA -0.085 4.655 4.740 -0.000 0.000 0.187 152 N C 1.885 177.354 175.510 -0.069 0.000 1.056 152 N CA 0.877 53.926 53.050 -0.001 0.000 0.907 152 N CB -0.114 38.456 38.487 0.140 0.000 0.954 152 N HN 0.519 nan 8.380 nan 0.000 0.445 153 C N -1.301 117.872 119.300 -0.211 0.000 2.664 153 C HA 0.226 4.686 4.460 -0.000 0.000 0.285 153 C C 2.301 177.254 174.990 -0.060 0.000 1.386 153 C CA -0.241 58.651 59.018 -0.209 0.000 1.753 153 C CB -1.166 26.159 27.740 -0.692 0.000 2.115 153 C HN 0.389 nan 8.230 nan 0.000 0.577 154 L N 2.499 123.621 121.223 -0.167 0.000 2.079 154 L HA 0.043 4.383 4.340 -0.000 0.000 0.210 154 L C 2.666 179.243 176.870 -0.489 0.000 1.081 154 L CA 2.452 57.093 54.840 -0.332 0.000 0.752 154 L CB -1.167 40.743 42.059 -0.247 0.000 0.896 154 L HN 0.517 nan 8.230 nan 0.000 0.433 155 A N -0.100 122.573 122.820 -0.246 0.000 1.841 155 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 155 A C 0.160 177.658 177.584 -0.144 0.000 1.199 155 A CA 1.978 53.907 52.037 -0.180 0.000 0.621 155 A CB -2.106 16.844 19.000 -0.083 0.000 0.835 155 A HN 0.391 nan 8.150 nan 0.000 0.445 156 P HA -0.243 nan 4.420 nan 0.000 0.219 156 P C 1.394 178.769 177.300 0.125 0.000 1.161 156 P CA 2.075 65.206 63.100 0.052 0.000 0.909 156 P CB -0.310 31.445 31.700 0.092 0.000 0.793 157 F N -2.720 117.252 119.950 0.036 0.000 2.780 157 F HA 0.123 4.649 4.527 -0.000 0.000 0.299 157 F C 1.485 177.420 175.800 0.226 0.000 1.146 157 F CA 0.231 58.313 58.000 0.137 0.000 1.428 157 F CB -1.290 37.630 39.000 -0.134 0.000 1.115 157 F HN -0.274 nan 8.300 nan 0.000 0.583 158 V N 1.487 121.212 119.914 -0.314 0.000 2.407 158 V HA -0.207 3.913 4.120 -0.000 0.000 0.245 158 V C 2.708 178.795 176.094 -0.010 0.000 1.041 158 V CA 2.003 64.171 62.300 -0.220 0.000 1.040 158 V CB -0.570 31.076 31.823 -0.295 0.000 0.671 158 V HN 0.453 nan 8.190 nan 0.000 0.455 159 K N 0.520 120.920 120.400 0.001 0.000 2.044 159 K HA -0.214 4.106 4.320 -0.000 0.000 0.210 159 K C 2.011 178.668 176.600 0.094 0.000 1.049 159 K CA 2.302 58.614 56.287 0.042 0.000 0.927 159 K CB -0.374 32.152 32.500 0.043 0.000 0.713 159 K HN 0.313 nan 8.250 nan 0.000 0.443 160 V N 1.943 121.959 119.914 0.170 0.000 2.324 160 V HA -0.287 3.833 4.120 -0.000 0.000 0.250 160 V C 2.497 178.701 176.094 0.184 0.000 1.060 160 V CA 1.850 64.273 62.300 0.205 0.000 1.042 160 V CB -0.527 31.524 31.823 0.380 0.000 0.650 160 V HN 0.328 nan 8.190 nan 0.000 0.450 161 L N 0.021 121.380 121.223 0.226 0.000 1.948 161 L HA -0.201 4.139 4.340 -0.000 0.000 0.212 161 L C 2.541 179.556 176.870 0.241 0.000 1.074 161 L CA 2.329 57.317 54.840 0.247 0.000 0.753 161 L CB -0.824 41.339 42.059 0.172 0.000 0.888 161 L HN 0.396 nan 8.230 nan 0.000 0.432 162 D N 0.018 120.497 120.400 0.131 0.000 2.126 162 D HA -0.337 4.303 4.640 -0.000 0.000 0.190 162 D C 2.066 178.400 176.300 0.057 0.000 1.001 162 D CA 1.618 55.669 54.000 0.085 0.000 0.841 162 D CB -0.129 40.697 40.800 0.043 0.000 0.949 162 D HN 0.230 nan 8.370 nan 0.000 0.446 163 Q N -1.120 118.706 119.800 0.042 0.000 2.591 163 Q HA -0.161 4.179 4.340 -0.000 0.000 0.219 163 Q C 1.058 177.027 176.000 -0.052 0.000 0.981 163 Q CA 0.927 56.732 55.803 0.004 0.000 0.945 163 Q CB 0.025 28.773 28.738 0.017 0.000 0.985 163 Q HN 0.116 nan 8.270 nan 0.000 0.542 164 K N -2.168 118.184 120.400 -0.080 0.000 2.705 164 K HA 0.153 4.473 4.320 -0.000 0.000 0.197 164 K C 0.190 176.437 176.600 -0.588 0.000 1.624 164 K CA 0.279 56.358 56.287 -0.347 0.000 1.197 164 K CB 0.390 32.626 32.500 -0.439 0.000 1.603 164 K HN 0.149 nan 8.250 nan 0.000 0.597 165 F N 0.189 120.112 119.950 -0.044 0.000 2.784 165 F HA 0.418 4.945 4.527 0.000 0.000 0.323 165 F C 0.452 176.240 175.800 -0.020 0.000 1.085 165 F CA -0.067 57.911 58.000 -0.036 0.000 1.196 165 F CB 1.762 40.731 39.000 -0.052 0.000 1.053 165 F HN 0.063 nan 8.300 nan 0.000 0.578 166 G N 2.820 111.705 108.800 0.142 0.000 3.038 166 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.241 166 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.241 166 G C -0.399 174.550 174.900 0.081 0.000 0.968 166 G CA -0.710 44.439 45.100 0.082 0.000 0.949 166 G HN 0.259 nan 8.290 nan 0.000 0.394 167 I N 3.004 123.612 120.570 0.062 0.000 2.436 167 I HA 0.138 4.308 4.170 -0.000 0.000 0.289 167 I C 1.810 177.943 176.117 0.027 0.000 1.083 167 I CA -0.386 60.939 61.300 0.041 0.000 1.372 167 I CB 0.633 38.648 38.000 0.025 0.000 1.408 167 I HN 0.457 nan 8.210 nan 0.000 0.516 168 I N 6.016 126.600 120.570 0.024 0.000 2.385 168 I HA -0.055 4.115 4.170 -0.000 0.000 0.244 168 I C 0.727 176.849 176.117 0.009 0.000 1.089 168 I CA 0.986 62.297 61.300 0.017 0.000 1.410 168 I CB 0.103 38.114 38.000 0.018 0.000 1.117 168 I HN 0.656 nan 8.210 nan 0.000 0.429 169 K N -0.297 120.108 120.400 0.007 0.000 2.642 169 K HA 0.674 4.994 4.320 -0.000 0.000 0.290 169 K C -0.933 175.667 176.600 0.001 0.000 1.006 169 K CA -0.962 55.326 56.287 0.002 0.000 0.869 169 K CB 1.734 34.235 32.500 0.002 0.000 1.499 169 K HN 0.017 nan 8.250 nan 0.000 0.403 170 G N 0.578 109.376 108.800 -0.003 0.000 2.443 170 G HA2 0.384 4.344 3.960 -0.000 0.000 0.303 170 G HA3 0.384 4.344 3.960 -0.000 0.000 0.303 170 G C -1.022 173.873 174.900 -0.007 0.000 1.613 170 G CA -0.214 44.885 45.100 -0.003 0.000 0.879 170 G HN 0.895 nan 8.290 nan 0.000 0.632 171 T N -1.459 113.093 114.554 -0.003 0.000 2.923 171 T HA 0.890 5.240 4.350 -0.000 0.000 0.281 171 T C 0.080 174.779 174.700 -0.001 0.000 0.995 171 T CA -0.188 61.909 62.100 -0.005 0.000 0.985 171 T CB 1.792 70.658 68.868 -0.004 0.000 1.114 171 T HN 1.890 nan 8.240 nan 0.000 0.548 172 M N -1.143 118.456 119.600 -0.002 0.000 2.534 172 M HA 0.684 5.164 4.480 -0.000 0.000 0.280 172 M C -1.468 174.834 176.300 0.004 0.000 1.217 172 M CA -0.585 54.719 55.300 0.006 0.000 0.893 172 M CB 1.493 34.096 32.600 0.006 0.000 1.730 172 M HN 0.527 nan 8.290 nan 0.000 0.483 173 T N 0.810 115.370 114.554 0.011 0.000 2.928 173 T HA 0.644 4.994 4.350 -0.000 0.000 0.296 173 T C -1.284 173.429 174.700 0.022 0.000 1.000 173 T CA -0.612 61.493 62.100 0.009 0.000 0.989 173 T CB 1.706 70.575 68.868 0.002 0.000 1.005 173 T HN 0.889 nan 8.240 nan 0.000 0.442 174 T N 2.584 117.160 114.554 0.037 0.000 2.770 174 T HA 0.376 4.726 4.350 -0.000 0.000 0.297 174 T C -0.030 174.720 174.700 0.083 0.000 0.997 174 T CA -0.366 61.783 62.100 0.081 0.000 0.949 174 T CB 0.141 69.089 68.868 0.133 0.000 0.941 174 T HN 0.491 nan 8.240 nan 0.000 0.457 175 T N 6.584 121.165 114.554 0.046 0.000 2.743 175 T HA 0.177 4.527 4.350 -0.000 0.000 0.290 175 T C -0.296 174.455 174.700 0.085 0.000 0.908 175 T CA -0.103 62.023 62.100 0.043 0.000 1.092 175 T CB -0.353 68.509 68.868 -0.011 0.000 0.882 175 T HN 0.601 nan 8.240 nan 0.000 0.531 176 H N 2.092 121.156 119.070 -0.011 0.000 2.492 176 H HA 0.369 4.925 4.556 -0.000 0.000 0.345 176 H C 0.049 175.362 175.328 -0.026 0.000 1.136 176 H CA -0.686 55.350 56.048 -0.019 0.000 1.202 176 H CB 1.427 31.206 29.762 0.029 0.000 1.524 176 H HN 0.514 nan 8.280 nan 0.000 0.506 177 S N 2.828 118.285 115.700 -0.405 0.000 2.580 177 S HA 0.004 4.474 4.470 -0.000 0.000 0.266 177 S C -0.405 174.078 174.600 -0.194 0.000 1.354 177 S CA -0.420 57.565 58.200 -0.360 0.000 1.008 177 S CB 0.105 63.035 63.200 -0.450 0.000 0.898 177 S HN 0.463 nan 8.310 nan 0.000 0.555 178 Y N -0.171 120.112 120.300 -0.027 0.000 2.295 178 Y HA 0.676 5.226 4.550 0.000 0.000 0.331 178 Y C 0.565 176.486 175.900 0.035 0.000 1.311 178 Y CA -1.159 56.962 58.100 0.034 0.000 1.430 178 Y CB -0.491 37.986 38.460 0.028 0.000 1.339 178 Y HN 0.640 nan 8.280 nan 0.000 0.552 179 T N -3.581 111.193 114.554 0.367 0.000 2.841 179 T HA 0.464 4.814 4.350 -0.000 0.000 0.296 179 T C 1.016 175.816 174.700 0.166 0.000 1.166 179 T CA -0.563 61.684 62.100 0.245 0.000 1.007 179 T CB 1.195 70.174 68.868 0.186 0.000 1.253 179 T HN 0.942 nan 8.240 nan 0.000 0.511 180 G N 0.286 109.158 108.800 0.120 0.000 2.562 180 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.223 180 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.223 180 G C 1.117 176.053 174.900 0.061 0.000 1.102 180 G CA 1.245 46.387 45.100 0.071 0.000 0.742 180 G HN 0.925 nan 8.290 nan 0.000 0.587 181 D N 0.109 120.560 120.400 0.086 0.000 2.178 181 D HA -0.049 4.591 4.640 -0.000 0.000 0.201 181 D C 1.328 177.725 176.300 0.163 0.000 0.980 181 D CA 0.468 54.536 54.000 0.113 0.000 0.842 181 D CB 0.053 40.931 40.800 0.129 0.000 0.948 181 D HN 0.371 nan 8.370 nan 0.000 0.472 182 Q N 0.105 119.970 119.800 0.108 0.000 2.368 182 Q HA 0.196 4.536 4.340 -0.000 0.000 0.237 182 Q C -0.069 175.959 176.000 0.046 0.000 0.987 182 Q CA -0.315 55.533 55.803 0.076 0.000 0.896 182 Q CB 0.969 29.718 28.738 0.017 0.000 1.241 182 Q HN -0.043 nan 8.270 nan 0.000 0.485 183 R N 1.640 122.171 120.500 0.053 0.000 2.357 183 R HA 0.064 4.404 4.340 -0.000 0.000 0.296 183 R C 0.643 176.916 176.300 -0.046 0.000 1.052 183 R CA -0.212 55.902 56.100 0.024 0.000 0.988 183 R CB 0.724 31.059 30.300 0.057 0.000 1.025 183 R HN 0.600 nan 8.270 nan 0.000 0.469 184 L N 3.226 124.412 121.223 -0.062 0.000 2.201 184 L HA 0.092 4.432 4.340 -0.000 0.000 0.212 184 L C 0.140 176.972 176.870 -0.064 0.000 1.105 184 L CA 1.770 56.553 54.840 -0.095 0.000 0.775 184 L CB 0.142 42.152 42.059 -0.081 0.000 0.913 184 L HN 0.422 nan 8.230 nan 0.000 0.440 185 L N -0.295 120.907 121.223 -0.035 0.000 2.455 185 L HA 0.284 4.624 4.340 -0.000 0.000 0.264 185 L C -0.847 176.017 176.870 -0.010 0.000 0.968 185 L CA -1.147 53.679 54.840 -0.023 0.000 0.827 185 L CB 1.741 43.789 42.059 -0.018 0.000 1.317 185 L HN -0.237 nan 8.230 nan 0.000 0.407 186 D N 3.096 123.492 120.400 -0.007 0.000 4.265 186 D HA 0.156 4.796 4.640 -0.000 0.000 0.234 186 D C -0.094 176.211 176.300 0.008 0.000 1.386 186 D CA 0.932 54.932 54.000 0.001 0.000 0.885 186 D CB 0.262 41.062 40.800 -0.001 0.000 1.239 186 D HN 0.586 nan 8.370 nan 0.000 0.681 187 A N 1.968 124.799 122.820 0.020 0.000 2.566 187 A HA 0.660 4.980 4.320 -0.000 0.000 0.292 187 A C 0.437 178.050 177.584 0.049 0.000 1.112 187 A CA -0.750 51.301 52.037 0.025 0.000 0.707 187 A CB 1.336 20.346 19.000 0.017 0.000 1.302 187 A HN 0.299 nan 8.150 nan 0.000 0.409 191 R N 0.720 121.461 120.500 0.402 0.000 2.313 191 R HA 0.085 4.425 4.340 -0.000 0.000 0.199 191 R C -0.507 175.904 176.300 0.185 0.000 0.958 191 R CA 0.624 56.855 56.100 0.217 0.000 1.047 191 R CB 0.412 30.784 30.300 0.120 0.000 0.955 191 R HN 0.163 nan 8.270 nan 0.000 0.481 192 D N 1.035 121.545 120.400 0.182 0.000 2.404 192 D HA 0.105 4.745 4.640 -0.000 0.000 0.267 192 D C 0.519 176.725 176.300 -0.157 0.000 1.194 192 D CA -0.552 53.398 54.000 -0.084 0.000 0.910 192 D CB 1.064 41.722 40.800 -0.237 0.000 1.090 192 D HN 0.025 nan 8.370 nan 0.000 0.511 193 L N 2.145 123.337 121.223 -0.051 0.000 2.563 193 L HA -0.163 4.177 4.340 -0.000 0.000 0.230 193 L C 2.393 179.222 176.870 -0.069 0.000 1.162 193 L CA 1.093 55.908 54.840 -0.041 0.000 0.812 193 L CB -0.540 41.511 42.059 -0.014 0.000 0.935 193 L HN 0.210 nan 8.230 nan 0.000 0.451 194 R N -0.213 120.223 120.500 -0.106 0.000 2.051 194 R HA 0.124 4.464 4.340 -0.000 0.000 0.218 194 R C 2.217 178.434 176.300 -0.139 0.000 1.188 194 R CA 0.569 56.614 56.100 -0.091 0.000 0.992 194 R CB -0.468 29.786 30.300 -0.075 0.000 0.883 194 R HN 0.302 nan 8.270 nan 0.000 0.444 195 R N 1.114 121.461 120.500 -0.254 0.000 2.211 195 R HA -0.063 4.277 4.340 -0.000 0.000 0.240 195 R C 1.975 178.101 176.300 -0.289 0.000 1.144 195 R CA 1.210 57.109 56.100 -0.336 0.000 0.992 195 R CB -0.352 29.567 30.300 -0.634 0.000 0.869 195 R HN 0.209 nan 8.270 nan 0.000 0.462 196 A N 1.140 123.812 122.820 -0.246 0.000 2.168 196 A HA -0.031 4.289 4.320 -0.000 0.000 0.215 196 A C 0.683 178.261 177.584 -0.011 0.000 1.152 196 A CA 0.490 52.509 52.037 -0.029 0.000 0.716 196 A CB 0.005 19.023 19.000 0.029 0.000 0.794 196 A HN 0.012 nan 8.150 nan 0.000 0.465 197 R N -1.703 118.774 120.500 -0.038 0.000 2.543 197 R HA 0.501 4.841 4.340 -0.000 0.000 0.268 197 R C 1.567 177.853 176.300 -0.023 0.000 1.067 197 R CA 0.218 56.305 56.100 -0.022 0.000 1.142 197 R CB -0.319 29.968 30.300 -0.022 0.000 1.110 197 R HN 0.163 nan 8.270 nan 0.000 0.549 198 A N 1.230 124.039 122.820 -0.019 0.000 2.039 198 A HA -0.356 3.964 4.320 -0.000 0.000 0.228 198 A C 1.682 179.237 177.584 -0.050 0.000 1.379 198 A CA 4.277 56.299 52.037 -0.026 0.000 0.704 198 A CB -0.719 18.273 19.000 -0.013 0.000 0.831 198 A HN 1.208 nan 8.150 nan 0.000 0.514 199 A N -4.535 118.263 122.820 -0.037 0.000 1.693 199 A HA -0.370 3.950 4.320 -0.000 0.000 0.227 199 A C 1.860 179.436 177.584 -0.012 0.000 0.457 199 A CA 2.143 54.147 52.037 -0.055 0.000 1.106 199 A CB -2.265 16.626 19.000 -0.183 0.000 1.453 199 A HN 1.343 nan 8.150 nan 0.000 0.714 200 C N -0.157 119.113 119.300 -0.051 0.000 2.791 200 C HA 0.554 5.014 4.460 -0.000 0.000 0.270 200 C C 1.750 176.774 174.990 0.057 0.000 1.257 200 C CA 0.897 59.941 59.018 0.043 0.000 1.699 200 C CB -1.007 26.730 27.740 -0.006 0.000 1.904 200 C HN 0.590 nan 8.230 nan 0.000 0.603 201 L N 0.079 121.321 121.223 0.031 0.000 2.966 201 L HA 0.313 4.653 4.340 -0.000 0.000 0.262 201 L C -0.521 176.367 176.870 0.030 0.000 1.165 201 L CA 0.245 55.102 54.840 0.029 0.000 0.978 201 L CB -0.388 41.679 42.059 0.013 0.000 1.337 201 L HN 0.273 nan 8.230 nan 0.000 0.563 202 N N -0.200 118.523 118.700 0.038 0.000 2.774 202 N HA 0.549 5.289 4.740 -0.000 0.000 0.264 202 N C -1.067 174.471 175.510 0.047 0.000 1.415 202 N CA -0.650 52.420 53.050 0.034 0.000 0.815 202 N CB 1.883 40.382 38.487 0.020 0.000 1.514 202 N HN -0.088 nan 8.380 nan 0.000 0.523 203 I N 1.307 121.899 120.570 0.036 0.000 2.307 203 I HA 0.316 4.486 4.170 -0.000 0.000 0.289 203 I C -0.807 175.327 176.117 0.030 0.000 1.021 203 I CA -0.885 60.438 61.300 0.039 0.000 1.224 203 I CB 0.837 38.854 38.000 0.029 0.000 1.376 203 I HN 0.161 nan 8.210 nan 0.000 0.470 204 V N 7.612 127.548 119.914 0.037 0.000 2.311 204 V HA 0.307 4.426 4.120 -0.000 0.000 0.275 204 V C -2.402 173.700 176.094 0.014 0.000 1.022 204 V CA -2.107 60.205 62.300 0.019 0.000 0.830 204 V CB 0.714 32.547 31.823 0.017 0.000 1.012 204 V HN 0.544 nan 8.190 nan 0.000 0.452 205 P HA 0.352 nan 4.420 nan 0.000 0.276 205 P C -0.131 177.159 177.300 -0.015 0.000 1.243 205 P CA 0.414 63.512 63.100 -0.002 0.000 0.768 205 P CB 0.970 32.666 31.700 -0.005 0.000 0.856 206 T N 1.778 116.322 114.554 -0.016 0.000 2.865 206 T HA 0.531 4.881 4.350 -0.000 0.000 0.294 206 T C -0.526 174.157 174.700 -0.028 0.000 1.119 206 T CA -0.425 61.657 62.100 -0.030 0.000 1.007 206 T CB 0.826 69.674 68.868 -0.034 0.000 1.225 206 T HN 0.100 nan 8.240 nan 0.000 0.515 207 S N 0.940 116.621 115.700 -0.032 0.000 2.654 207 S HA 0.721 5.191 4.470 -0.000 0.000 0.283 207 S C -0.422 174.153 174.600 -0.042 0.000 1.180 207 S CA -0.586 57.596 58.200 -0.031 0.000 1.021 207 S CB 1.635 64.820 63.200 -0.025 0.000 1.018 207 S HN 0.758 nan 8.310 nan 0.000 0.532 208 T N -0.093 114.433 114.554 -0.046 0.000 2.900 208 T HA 0.565 4.915 4.350 -0.000 0.000 0.295 208 T C 1.048 175.718 174.700 -0.051 0.000 1.044 208 T CA -0.273 61.790 62.100 -0.061 0.000 0.995 208 T CB 1.224 70.042 68.868 -0.084 0.000 1.072 208 T HN 0.611 nan 8.240 nan 0.000 0.473 209 G N 1.367 110.135 108.800 -0.053 0.000 2.494 209 G HA2 0.200 4.160 3.960 -0.000 0.000 0.216 209 G HA3 0.200 4.160 3.960 -0.000 0.000 0.216 209 G C 1.776 176.646 174.900 -0.051 0.000 1.140 209 G CA 0.785 45.858 45.100 -0.045 0.000 0.801 209 G HN 0.982 nan 8.290 nan 0.000 0.536 210 A N 1.300 124.081 122.820 -0.064 0.000 2.067 210 A HA -0.027 4.293 4.320 -0.000 0.000 0.224 210 A C 2.690 180.234 177.584 -0.066 0.000 1.172 210 A CA 2.478 54.473 52.037 -0.071 0.000 0.662 210 A CB -0.690 18.257 19.000 -0.088 0.000 0.814 210 A HN 0.818 nan 8.150 nan 0.000 0.468 211 A N -0.341 122.446 122.820 -0.055 0.000 1.841 211 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 211 A C 2.119 179.676 177.584 -0.045 0.000 1.199 211 A CA 1.883 53.892 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 0.555 nan 8.150 nan 0.000 0.445 212 K N -0.458 119.919 120.400 -0.038 0.000 2.228 212 K HA 0.177 4.497 4.320 -0.000 0.000 0.202 212 K C 2.129 178.708 176.600 -0.035 0.000 1.051 212 K CA 0.707 56.974 56.287 -0.033 0.000 0.960 212 K CB -0.205 32.279 32.500 -0.026 0.000 0.743 212 K HN 0.426 nan 8.250 nan 0.000 0.458 213 A N 1.298 124.094 122.820 -0.040 0.000 2.024 213 A HA -0.124 4.196 4.320 -0.000 0.000 0.220 213 A C 2.284 179.843 177.584 -0.041 0.000 1.164 213 A CA 1.218 53.231 52.037 -0.039 0.000 0.643 213 A CB -0.638 18.336 19.000 -0.042 0.000 0.806 213 A HN 0.045 nan 8.150 nan 0.000 0.451 214 V N -0.029 119.854 119.914 -0.052 0.000 2.231 214 V HA -0.339 3.781 4.120 -0.000 0.000 0.248 214 V C 3.070 179.140 176.094 -0.039 0.000 1.054 214 V CA 2.149 64.415 62.300 -0.058 0.000 1.015 214 V CB -1.425 30.350 31.823 -0.079 0.000 0.638 214 V HN 0.637 nan 8.190 nan 0.000 0.444 215 A N -0.338 122.461 122.820 -0.034 0.000 1.997 215 A HA -0.248 4.072 4.320 -0.000 0.000 0.221 215 A C 2.227 179.802 177.584 -0.016 0.000 1.172 215 A CA 2.025 54.049 52.037 -0.023 0.000 0.645 215 A CB -0.659 18.329 19.000 -0.021 0.000 0.813 215 A HN 0.419 nan 8.150 nan 0.000 0.454 216 L N -0.133 121.077 121.223 -0.021 0.000 2.043 216 L HA -0.183 4.157 4.340 -0.000 0.000 0.212 216 L C 2.529 179.395 176.870 -0.007 0.000 1.075 216 L CA 2.707 57.535 54.840 -0.021 0.000 0.752 216 L CB -0.806 41.234 42.059 -0.032 0.000 0.891 216 L HN 0.538 nan 8.230 nan 0.000 0.432 217 V N -4.806 115.109 119.914 0.000 0.000 3.644 217 V HA 0.158 4.278 4.120 -0.000 0.000 0.267 217 V C 1.142 177.251 176.094 0.025 0.000 1.277 217 V CA 0.025 62.342 62.300 0.027 0.000 1.096 217 V CB 0.402 32.247 31.823 0.037 0.000 0.828 217 V HN 0.173 nan 8.190 nan 0.000 0.446 218 L N 1.210 122.436 121.223 0.005 0.000 2.637 218 L HA 0.424 4.764 4.340 -0.000 0.000 0.241 218 L C -1.635 175.235 176.870 -0.000 0.000 1.398 218 L CA -1.476 53.365 54.840 0.002 0.000 0.895 218 L CB 1.457 43.509 42.059 -0.013 0.000 1.183 218 L HN 0.089 nan 8.230 nan 0.000 0.497 219 P HA -0.289 nan 4.420 nan 0.000 0.225 219 P C 1.238 178.538 177.300 0.001 0.000 1.154 219 P CA 1.598 64.700 63.100 0.005 0.000 0.885 219 P CB 0.223 31.930 31.700 0.011 0.000 0.785 220 N N -1.311 117.391 118.700 0.002 0.000 2.149 220 N HA -0.118 4.622 4.740 -0.000 0.000 0.188 220 N C 1.064 176.572 175.510 -0.002 0.000 1.019 220 N CA 0.925 53.976 53.050 0.001 0.000 0.857 220 N CB -0.523 37.966 38.487 0.004 0.000 0.997 220 N HN -0.058 nan 8.380 nan 0.000 0.426 221 L N 1.087 122.305 121.223 -0.007 0.000 2.660 221 L HA 0.121 4.461 4.340 -0.000 0.000 0.238 221 L C 0.465 177.327 176.870 -0.013 0.000 1.161 221 L CA 0.376 55.209 54.840 -0.012 0.000 0.937 221 L CB -1.733 40.313 42.059 -0.022 0.000 1.122 221 L HN 0.232 nan 8.230 nan 0.000 0.435 222 K N 1.129 121.524 120.400 -0.010 0.000 2.466 222 K HA 0.116 4.436 4.320 -0.000 0.000 0.278 222 K C 1.251 177.845 176.600 -0.010 0.000 1.048 222 K CA 0.913 57.194 56.287 -0.011 0.000 1.088 222 K CB 0.079 32.575 32.500 -0.007 0.000 0.884 222 K HN 0.403 nan 8.250 nan 0.000 0.478 223 G N 3.714 112.506 108.800 -0.012 0.000 2.168 223 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.257 223 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.257 223 G C 0.489 175.383 174.900 -0.010 0.000 0.997 223 G CA 0.858 45.951 45.100 -0.011 0.000 0.708 223 G HN 0.769 nan 8.290 nan 0.000 0.520 224 K N -1.141 119.252 120.400 -0.012 0.000 2.348 224 K HA 0.397 4.717 4.320 -0.000 0.000 0.194 224 K C 1.002 177.593 176.600 -0.015 0.000 1.052 224 K CA 0.248 56.529 56.287 -0.011 0.000 1.004 224 K CB 0.478 32.973 32.500 -0.009 0.000 0.873 224 K HN 0.403 nan 8.250 nan 0.000 0.523 225 L N 0.968 122.178 121.223 -0.021 0.000 2.333 225 L HA 0.460 4.800 4.340 -0.000 0.000 0.269 225 L C -0.536 176.318 176.870 -0.025 0.000 1.010 225 L CA -1.085 53.739 54.840 -0.027 0.000 0.818 225 L CB 1.554 43.588 42.059 -0.042 0.000 1.306 225 L HN 0.040 nan 8.230 nan 0.000 0.430 226 N N 0.234 118.919 118.700 -0.024 0.000 3.993 226 N HA 0.473 5.213 4.740 -0.000 0.000 0.204 226 N C -1.544 173.955 175.510 -0.019 0.000 1.071 226 N CA -0.002 53.035 53.050 -0.022 0.000 1.076 226 N CB 2.316 40.793 38.487 -0.018 0.000 1.644 226 N HN 0.834 nan 8.380 nan 0.000 0.650 227 G N 1.088 109.876 108.800 -0.021 0.000 2.663 227 G HA2 0.661 4.621 3.960 -0.000 0.000 0.299 227 G HA3 0.661 4.621 3.960 -0.000 0.000 0.299 227 G C -0.653 174.236 174.900 -0.018 0.000 1.372 227 G CA -0.491 44.599 45.100 -0.016 0.000 0.781 227 G HN 0.675 nan 8.290 nan 0.000 0.491 228 I N -2.995 117.567 120.570 -0.014 0.000 3.786 228 I HA 0.992 5.162 4.170 -0.000 0.000 0.267 228 I C -0.141 175.968 176.117 -0.014 0.000 1.209 228 I CA -1.434 59.857 61.300 -0.015 0.000 1.157 228 I CB 1.951 39.945 38.000 -0.011 0.000 1.399 228 I HN 1.056 nan 8.210 nan 0.000 0.502 229 A N 1.205 124.018 122.820 -0.011 0.000 2.594 229 A HA 0.771 5.091 4.320 -0.000 0.000 0.295 229 A C -1.476 176.118 177.584 0.016 0.000 1.071 229 A CA -0.602 51.434 52.037 -0.001 0.000 0.685 229 A CB 1.691 20.671 19.000 -0.035 0.000 1.285 229 A HN 0.655 nan 8.150 nan 0.000 0.405 230 L N 2.334 123.583 121.223 0.042 0.000 2.342 230 L HA 0.466 4.806 4.340 -0.000 0.000 0.276 230 L C -0.196 176.725 176.870 0.085 0.000 0.997 230 L CA -0.788 54.081 54.840 0.048 0.000 0.838 230 L CB 1.647 43.727 42.059 0.035 0.000 1.224 230 L HN 0.669 nan 8.230 nan 0.000 0.416 231 R N 3.541 124.095 120.500 0.089 0.000 2.325 231 R HA 0.269 4.609 4.340 -0.000 0.000 0.323 231 R C -0.331 176.037 176.300 0.114 0.000 1.177 231 R CA -0.229 55.948 56.100 0.129 0.000 1.018 231 R CB 0.631 31.013 30.300 0.135 0.000 1.070 231 R HN 0.448 nan 8.270 nan 0.000 0.495 232 V N 0.606 120.572 119.914 0.087 0.000 2.716 232 V HA 0.400 4.520 4.120 -0.000 0.000 0.304 232 V C -2.140 173.999 176.094 0.076 0.000 1.053 232 V CA -2.996 59.348 62.300 0.073 0.000 0.984 232 V CB 1.518 33.366 31.823 0.041 0.000 1.021 232 V HN 0.361 nan 8.190 nan 0.000 0.467 233 P HA 0.080 nan 4.420 nan 0.000 0.196 233 P C -0.207 177.072 177.300 -0.036 0.000 1.360 233 P CA 0.991 64.186 63.100 0.159 0.000 1.128 233 P CB -0.864 30.919 31.700 0.138 0.000 1.750 234 T N -2.022 112.324 114.554 -0.346 0.000 2.993 234 T HA 0.367 4.717 4.350 -0.000 0.000 0.312 234 T C -2.514 171.661 174.700 -0.876 0.000 1.115 234 T CA -2.134 59.709 62.100 -0.428 0.000 1.027 234 T CB 2.468 71.197 68.868 -0.233 0.000 1.116 234 T HN -0.153 nan 8.240 nan 0.000 0.464 235 P HA 0.112 nan 4.420 nan 0.000 0.233 235 P C -0.005 177.107 177.300 -0.313 0.000 1.167 235 P CA 0.537 63.304 63.100 -0.554 0.000 0.770 235 P CB 0.099 31.690 31.700 -0.181 0.000 0.837 236 N N -1.598 116.935 118.700 -0.277 0.000 3.322 236 N HA 0.241 4.981 4.740 -0.000 0.000 0.233 236 N C -1.861 173.547 175.510 -0.170 0.000 1.399 236 N CA -0.259 52.679 53.050 -0.188 0.000 0.894 236 N CB 0.936 39.369 38.487 -0.090 0.000 1.440 236 N HN -0.283 nan 8.380 nan 0.000 0.503 237 V N 0.116 119.939 119.914 -0.152 0.000 3.379 237 V HA -0.096 4.024 4.120 -0.000 0.000 0.484 237 V C -0.660 175.302 176.094 -0.220 0.000 0.682 237 V CA 0.524 62.746 62.300 -0.131 0.000 2.029 237 V CB -1.529 30.270 31.823 -0.041 0.000 2.475 237 V HN 0.771 nan 8.190 nan 0.000 0.502 238 S N 2.471 117.907 115.700 -0.441 0.000 2.667 238 S HA 0.895 5.365 4.470 -0.000 0.000 0.292 238 S C -0.535 173.737 174.600 -0.548 0.000 1.126 238 S CA -0.270 57.635 58.200 -0.491 0.000 0.881 238 S CB 2.584 65.435 63.200 -0.583 0.000 1.132 238 S HN 1.581 nan 8.310 nan 0.000 0.492 239 V N 1.482 121.216 119.914 -0.300 0.000 2.656 239 V HA 0.799 4.919 4.120 -0.000 0.000 0.307 239 V C -0.895 175.147 176.094 -0.086 0.000 1.051 239 V CA -0.573 61.526 62.300 -0.334 0.000 0.893 239 V CB 1.809 33.143 31.823 -0.815 0.000 0.999 239 V HN 0.715 nan 8.190 nan 0.000 0.426 240 V N 4.898 124.838 119.914 0.042 0.000 2.547 240 V HA 0.656 4.776 4.120 -0.000 0.000 0.299 240 V C -0.642 175.447 176.094 -0.009 0.000 1.040 240 V CA -0.198 62.169 62.300 0.111 0.000 0.913 240 V CB 1.985 33.958 31.823 0.250 0.000 0.992 240 V HN 1.080 nan 8.190 nan 0.000 0.449 241 D N 5.033 125.436 120.400 0.006 0.000 2.483 241 D HA 0.304 4.944 4.640 -0.000 0.000 0.281 241 D C -0.580 175.742 176.300 0.037 0.000 1.174 241 D CA -0.413 53.577 54.000 -0.016 0.000 0.938 241 D CB 0.748 41.523 40.800 -0.042 0.000 1.002 241 D HN 0.490 nan 8.370 nan 0.000 0.501 242 L N 2.928 124.214 121.223 0.104 0.000 2.452 242 L HA 0.507 4.847 4.340 -0.000 0.000 0.267 242 L C -0.808 176.108 176.870 0.076 0.000 1.188 242 L CA 0.027 54.937 54.840 0.116 0.000 0.821 242 L CB 1.407 43.608 42.059 0.237 0.000 1.102 242 L HN 0.210 nan 8.230 nan 0.000 0.470 243 V N 5.737 125.679 119.914 0.047 0.000 2.629 243 V HA 0.283 4.403 4.120 -0.000 0.000 0.263 243 V C -0.451 175.654 176.094 0.018 0.000 0.959 243 V CA -0.427 61.890 62.300 0.027 0.000 0.869 243 V CB 1.206 33.037 31.823 0.013 0.000 1.060 243 V HN 0.703 nan 8.190 nan 0.000 0.474 244 V N 1.427 121.354 119.914 0.020 0.000 2.834 244 V HA 0.729 4.849 4.120 -0.000 0.000 0.313 244 V C -0.308 175.786 176.094 -0.000 0.000 1.060 244 V CA -0.623 61.683 62.300 0.010 0.000 0.989 244 V CB 1.933 33.764 31.823 0.014 0.000 1.041 244 V HN 0.809 nan 8.190 nan 0.000 0.459 245 Q N 2.331 122.133 119.800 0.004 0.000 2.348 245 Q HA 0.641 4.981 4.340 -0.000 0.000 0.265 245 Q C -0.708 175.302 176.000 0.017 0.000 0.998 245 Q CA -0.674 55.132 55.803 0.005 0.000 0.831 245 Q CB 1.862 30.605 28.738 0.009 0.000 1.251 245 Q HN 1.084 nan 8.270 nan 0.000 0.456 246 V N 1.145 121.072 119.914 0.021 0.000 3.096 246 V HA 0.520 4.640 4.120 -0.000 0.000 0.319 246 V C 0.935 177.069 176.094 0.066 0.000 1.082 246 V CA 0.269 62.605 62.300 0.060 0.000 1.022 246 V CB 1.321 33.207 31.823 0.105 0.000 1.103 246 V HN 0.916 nan 8.190 nan 0.000 0.455 247 S N 0.183 115.932 115.700 0.081 0.000 2.327 247 S HA -0.015 4.455 4.470 -0.000 0.000 0.213 247 S C 1.168 175.816 174.600 0.080 0.000 1.032 247 S CA 0.830 59.069 58.200 0.064 0.000 0.960 247 S CB -0.529 62.701 63.200 0.049 0.000 0.900 247 S HN 0.893 nan 8.310 nan 0.000 0.469 248 K N 3.094 123.559 120.400 0.108 0.000 2.361 248 K HA 0.028 4.348 4.320 -0.000 0.000 0.283 248 K C -0.775 175.926 176.600 0.169 0.000 1.078 248 K CA 0.048 56.408 56.287 0.122 0.000 1.041 248 K CB 0.055 32.618 32.500 0.104 0.000 0.932 248 K HN 0.266 nan 8.250 nan 0.000 0.462 249 K N 2.583 123.056 120.400 0.122 0.000 2.550 249 K HA -0.073 4.247 4.320 -0.000 0.000 0.280 249 K C 0.261 176.973 176.600 0.185 0.000 0.987 249 K CA 0.622 56.983 56.287 0.122 0.000 1.048 249 K CB 0.733 33.289 32.500 0.094 0.000 0.879 249 K HN 0.591 nan 8.250 nan 0.000 0.491 250 T N 1.849 116.502 114.554 0.165 0.000 2.787 250 T HA 0.665 5.015 4.350 -0.000 0.000 0.297 250 T C -1.755 173.062 174.700 0.195 0.000 1.221 250 T CA -0.893 61.328 62.100 0.203 0.000 1.006 250 T CB 0.611 69.527 68.868 0.081 0.000 1.328 250 T HN 0.412 nan 8.240 nan 0.000 0.509 251 F N 0.283 120.236 119.950 0.005 0.000 2.611 251 F HA 0.883 5.410 4.527 -0.000 0.000 0.324 251 F C 1.072 176.855 175.800 -0.029 0.000 1.061 251 F CA -0.739 57.254 58.000 -0.011 0.000 0.954 251 F CB 0.271 39.277 39.000 0.011 0.000 1.301 251 F HN 0.692 nan 8.300 nan 0.000 0.482 252 A N 0.644 123.499 122.820 0.058 0.000 1.891 252 A HA -0.330 3.990 4.320 -0.000 0.000 0.221 252 A C 1.963 179.455 177.584 -0.154 0.000 1.394 252 A CA 2.692 54.712 52.037 -0.029 0.000 0.730 252 A CB -1.406 17.641 19.000 0.079 0.000 0.845 252 A HN 0.937 nan 8.150 nan 0.000 0.471 253 E N -0.557 119.607 120.200 -0.061 0.000 2.265 253 E HA -0.166 4.184 4.350 -0.000 0.000 0.196 253 E C 1.930 178.343 176.600 -0.313 0.000 0.996 253 E CA 1.436 57.785 56.400 -0.085 0.000 0.832 253 E CB -0.208 29.563 29.700 0.118 0.000 0.756 253 E HN 0.755 nan 8.360 nan 0.000 0.491 254 E N -0.739 118.906 120.200 -0.926 0.000 2.077 254 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 254 E C 1.839 178.234 176.600 -0.341 0.000 0.989 254 E CA 1.434 57.382 56.400 -0.754 0.000 0.800 254 E CB 0.103 29.089 29.700 -1.191 0.000 0.746 254 E HN 0.153 nan 8.360 nan 0.000 0.452 255 V N 1.843 121.503 119.914 -0.424 0.000 2.214 255 V HA -0.362 3.758 4.120 -0.000 0.000 0.245 255 V C 2.089 177.971 176.094 -0.353 0.000 1.047 255 V CA 2.387 64.416 62.300 -0.451 0.000 0.998 255 V CB -1.035 30.486 31.823 -0.505 0.000 0.633 255 V HN 0.388 nan 8.190 nan 0.000 0.446 256 N N 0.334 118.960 118.700 -0.123 0.000 2.069 256 N HA -0.294 4.446 4.740 -0.000 0.000 0.196 256 N C 1.928 177.487 175.510 0.083 0.000 1.024 256 N CA 1.455 54.578 53.050 0.122 0.000 0.869 256 N CB -0.313 38.230 38.487 0.094 0.000 1.035 256 N HN 0.540 nan 8.380 nan 0.000 0.434 257 A N 1.589 124.404 122.820 -0.009 0.000 1.849 257 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 257 A C 2.456 180.054 177.584 0.024 0.000 1.202 257 A CA 2.239 54.285 52.037 0.015 0.000 0.629 257 A CB -1.267 17.726 19.000 -0.012 0.000 0.834 257 A HN 0.385 nan 8.150 nan 0.000 0.447 258 A N -1.082 121.718 122.820 -0.033 0.000 1.896 258 A HA -0.169 4.151 4.320 -0.000 0.000 0.220 258 A C 1.957 179.565 177.584 0.041 0.000 1.206 258 A CA 2.151 54.169 52.037 -0.032 0.000 0.647 258 A CB -0.984 17.986 19.000 -0.050 0.000 0.828 258 A HN 0.497 nan 8.150 nan 0.000 0.455 259 F N -0.185 119.811 119.950 0.076 0.000 2.043 259 F HA -0.207 4.320 4.527 0.000 0.000 0.297 259 F C 2.607 178.436 175.800 0.047 0.000 1.121 259 F CA 1.766 59.803 58.000 0.062 0.000 1.199 259 F CB -0.947 38.068 39.000 0.024 0.000 0.968 259 F HN 0.165 nan 8.300 nan 0.000 0.478 260 R N 0.088 120.736 120.500 0.247 0.000 2.112 260 R HA -0.266 4.074 4.340 -0.000 0.000 0.242 260 R C 2.124 178.491 176.300 0.112 0.000 1.137 260 R CA 1.982 58.169 56.100 0.144 0.000 0.944 260 R CB -0.953 29.410 30.300 0.106 0.000 0.857 260 R HN 0.408 nan 8.270 nan 0.000 0.435 261 E N 0.531 120.787 120.200 0.093 0.000 2.048 261 E HA -0.232 4.117 4.350 -0.000 0.000 0.202 261 E C 1.995 178.640 176.600 0.075 0.000 1.021 261 E CA 2.127 58.567 56.400 0.067 0.000 0.825 261 E CB 0.000 29.727 29.700 0.045 0.000 0.756 261 E HN 0.182 nan 8.360 nan 0.000 0.454 262 S N -0.128 115.632 115.700 0.100 0.000 2.382 262 S HA -0.156 4.314 4.470 -0.000 0.000 0.228 262 S C 1.944 176.603 174.600 0.099 0.000 1.027 262 S CA 0.940 59.201 58.200 0.102 0.000 0.991 262 S CB -0.260 63.025 63.200 0.140 0.000 0.823 262 S HN 0.506 nan 8.310 nan 0.000 0.469 263 A N 1.281 124.170 122.820 0.114 0.000 2.070 263 A HA -0.130 4.190 4.320 -0.000 0.000 0.220 263 A C 1.725 179.350 177.584 0.069 0.000 1.159 263 A CA 1.397 53.488 52.037 0.091 0.000 0.656 263 A CB -0.310 18.745 19.000 0.092 0.000 0.800 263 A HN 0.388 nan 8.150 nan 0.000 0.453 264 D N -1.159 119.280 120.400 0.065 0.000 2.327 264 D HA 0.002 4.642 4.640 -0.000 0.000 0.205 264 D C 0.927 177.253 176.300 0.043 0.000 0.989 264 D CA 0.300 54.330 54.000 0.050 0.000 0.873 264 D CB 0.145 40.974 40.800 0.048 0.000 0.955 264 D HN 0.401 nan 8.370 nan 0.000 0.515 265 N N 0.752 119.479 118.700 0.046 0.000 2.378 265 N HA -0.043 4.697 4.740 -0.000 0.000 0.225 265 N C 1.738 177.270 175.510 0.037 0.000 1.153 265 N CA 0.211 53.283 53.050 0.037 0.000 1.134 265 N CB -0.320 38.187 38.487 0.034 0.000 1.490 265 N HN 0.161 nan 8.380 nan 0.000 0.541 266 E N 1.480 121.704 120.200 0.040 0.000 2.031 266 E HA -0.101 4.249 4.350 -0.000 0.000 0.193 266 E C 1.495 178.121 176.600 0.043 0.000 0.994 266 E CA 1.145 57.568 56.400 0.038 0.000 0.800 266 E CB -0.553 29.171 29.700 0.040 0.000 0.752 266 E HN 0.249 nan 8.360 nan 0.000 0.447 267 L N 1.314 122.571 121.223 0.057 0.000 2.627 267 L HA 0.109 4.449 4.340 -0.000 0.000 0.233 267 L C 1.198 178.100 176.870 0.053 0.000 1.144 267 L CA -0.136 54.740 54.840 0.060 0.000 0.892 267 L CB -0.404 41.704 42.059 0.083 0.000 1.039 267 L HN 0.093 nan 8.230 nan 0.000 0.442 268 K N 1.432 121.860 120.400 0.047 0.000 2.405 268 K HA 0.047 4.367 4.320 -0.000 0.000 0.273 268 K C 1.106 177.729 176.600 0.038 0.000 1.116 268 K CA 1.020 57.332 56.287 0.043 0.000 1.155 268 K CB 0.043 32.565 32.500 0.036 0.000 0.858 268 K HN 0.321 nan 8.250 nan 0.000 0.477 269 G N 3.770 112.596 108.800 0.042 0.000 2.259 269 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.217 269 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.217 269 G C 0.521 175.447 174.900 0.043 0.000 1.001 269 G CA 0.081 45.205 45.100 0.040 0.000 0.627 269 G HN 0.516 nan 8.290 nan 0.000 0.501 270 I N -0.127 120.470 120.570 0.045 0.000 2.962 270 I HA 0.463 4.633 4.170 -0.000 0.000 0.246 270 I C 1.377 177.529 176.117 0.057 0.000 1.091 270 I CA 0.310 61.638 61.300 0.047 0.000 1.469 270 I CB -1.020 37.005 38.000 0.043 0.000 1.324 270 I HN 0.275 nan 8.210 nan 0.000 0.461 271 L N -0.229 121.030 121.223 0.060 0.000 2.431 271 L HA 0.547 4.887 4.340 -0.000 0.000 0.260 271 L C -0.018 176.876 176.870 0.040 0.000 1.098 271 L CA 0.257 55.127 54.840 0.050 0.000 0.800 271 L CB 1.571 43.672 42.059 0.070 0.000 1.210 271 L HN 0.213 nan 8.230 nan 0.000 0.465 272 S N 0.575 116.280 115.700 0.009 0.000 2.586 272 S HA 0.661 5.131 4.470 -0.000 0.000 0.277 272 S C -1.656 172.938 174.600 -0.010 0.000 1.131 272 S CA -0.564 57.650 58.200 0.023 0.000 0.848 272 S CB 0.875 64.104 63.200 0.048 0.000 1.091 272 S HN 0.501 nan 8.310 nan 0.000 0.453 273 V N 1.513 121.441 119.914 0.022 0.000 2.881 273 V HA 0.804 4.924 4.120 -0.000 0.000 0.316 273 V C -0.172 175.962 176.094 0.067 0.000 1.070 273 V CA -0.674 61.638 62.300 0.021 0.000 0.976 273 V CB 1.578 33.427 31.823 0.044 0.000 1.038 273 V HN 0.989 nan 8.190 nan 0.000 0.446 274 C N 1.872 121.226 119.300 0.090 0.000 2.599 274 C HA 0.446 4.906 4.460 -0.000 0.000 0.354 274 C C 0.682 175.742 174.990 0.117 0.000 1.092 274 C CA -0.488 58.606 59.018 0.127 0.000 1.280 274 C CB 0.670 28.546 27.740 0.227 0.000 1.829 274 C HN 1.008 nan 8.230 nan 0.000 0.454 275 D N 1.262 121.712 120.400 0.083 0.000 2.262 275 D HA 0.006 4.646 4.640 -0.000 0.000 0.212 275 D C 0.369 176.706 176.300 0.061 0.000 0.964 275 D CA 0.577 54.619 54.000 0.070 0.000 0.875 275 D CB 0.044 40.876 40.800 0.053 0.000 0.996 275 D HN 0.652 nan 8.370 nan 0.000 0.497 276 E N 3.280 123.505 120.200 0.042 0.000 2.614 276 E HA -0.001 4.349 4.350 -0.000 0.000 0.245 276 E C -2.041 174.569 176.600 0.018 0.000 1.039 276 E CA -0.809 55.599 56.400 0.013 0.000 0.948 276 E CB 0.389 30.078 29.700 -0.018 0.000 0.937 276 E HN 0.218 nan 8.360 nan 0.000 0.498 277 P HA -0.016 nan 4.420 nan 0.000 0.257 277 P C -0.297 176.993 177.300 -0.016 0.000 1.227 277 P CA 0.574 63.697 63.100 0.038 0.000 0.981 277 P CB 0.195 31.915 31.700 0.033 0.000 1.044 278 L N 3.653 124.853 121.223 -0.038 0.000 2.464 278 L HA 0.720 5.060 4.340 -0.000 0.000 0.264 278 L C 0.875 177.627 176.870 -0.197 0.000 1.062 278 L CA -1.164 53.546 54.840 -0.217 0.000 0.935 278 L CB 1.236 42.987 42.059 -0.514 0.000 1.603 278 L HN 0.167 nan 8.230 nan 0.000 0.528 279 V N -4.547 115.108 119.914 -0.430 0.000 3.202 279 V HA 0.459 4.579 4.120 -0.000 0.000 0.306 279 V C 0.510 176.199 176.094 -0.675 0.000 1.283 279 V CA -0.507 61.559 62.300 -0.390 0.000 1.065 279 V CB 1.153 32.869 31.823 -0.178 0.000 1.079 279 V HN 0.707 nan 8.190 nan 0.000 0.448 280 S N 0.590 115.949 115.700 -0.567 0.000 2.433 280 S HA -0.302 4.168 4.470 -0.000 0.000 0.283 280 S C 1.600 176.018 174.600 -0.304 0.000 1.059 280 S CA 2.696 60.663 58.200 -0.389 0.000 1.483 280 S CB -0.923 62.214 63.200 -0.104 0.000 1.307 280 S HN 1.086 nan 8.310 nan 0.000 0.447 281 I N 2.619 123.051 120.570 -0.230 0.000 2.285 281 I HA -0.269 3.901 4.170 -0.000 0.000 0.254 281 I C 1.341 177.287 176.117 -0.285 0.000 1.093 281 I CA 1.667 62.843 61.300 -0.208 0.000 1.368 281 I CB -0.488 37.409 38.000 -0.172 0.000 1.054 281 I HN 0.265 nan 8.210 nan 0.000 0.435 282 D N -0.770 119.350 120.400 -0.467 0.000 2.378 282 D HA -0.090 4.550 4.640 -0.000 0.000 0.227 282 D C 0.982 176.834 176.300 -0.746 0.000 1.012 282 D CA 0.832 54.458 54.000 -0.623 0.000 0.905 282 D CB -0.082 40.239 40.800 -0.797 0.000 0.895 282 D HN 0.362 nan 8.370 nan 0.000 0.532 283 F N 0.562 120.337 119.950 -0.290 0.000 2.735 283 F HA 0.192 4.719 4.527 -0.000 0.000 0.304 283 F C 1.070 176.785 175.800 -0.142 0.000 1.119 283 F CA -0.600 57.268 58.000 -0.219 0.000 1.280 283 F CB 0.274 39.114 39.000 -0.266 0.000 0.994 283 F HN -0.357 nan 8.300 nan 0.000 0.520 284 R N -0.867 119.610 120.500 -0.039 0.000 2.801 284 R HA 0.109 4.449 4.340 -0.000 0.000 0.273 284 R C 0.773 176.989 176.300 -0.141 0.000 1.080 284 R CA -0.135 55.919 56.100 -0.078 0.000 1.197 284 R CB -0.234 29.984 30.300 -0.137 0.000 1.109 284 R HN 0.212 nan 8.270 nan 0.000 0.535 285 C N 1.005 120.113 119.300 -0.319 0.000 3.267 285 C HA -0.109 4.351 4.460 -0.000 0.000 0.260 285 C C 0.115 174.951 174.990 -0.257 0.000 1.396 285 C CA 0.668 59.235 59.018 -0.751 0.000 2.176 285 C CB -2.847 24.396 27.740 -0.828 0.000 1.417 285 C HN 0.571 nan 8.230 nan 0.000 0.517 286 T N 0.624 115.245 114.554 0.111 0.000 2.874 286 T HA 0.190 4.540 4.350 -0.000 0.000 0.321 286 T C 0.872 175.787 174.700 0.358 0.000 1.075 286 T CA -0.477 61.751 62.100 0.212 0.000 0.966 286 T CB 0.986 69.979 68.868 0.209 0.000 1.001 286 T HN 0.407 nan 8.240 nan 0.000 0.476 287 D N 1.442 122.051 120.400 0.348 0.000 2.322 287 D HA -0.097 4.543 4.640 -0.000 0.000 0.210 287 D C 1.426 177.822 176.300 0.159 0.000 0.983 287 D CA 0.910 55.078 54.000 0.281 0.000 0.902 287 D CB -0.114 40.809 40.800 0.205 0.000 0.905 287 D HN 0.526 nan 8.370 nan 0.000 0.483 288 V N -2.355 117.652 119.914 0.155 0.000 2.863 288 V HA 0.284 4.404 4.120 -0.000 0.000 0.307 288 V C 1.361 177.529 176.094 0.123 0.000 1.061 288 V CA -0.617 61.749 62.300 0.111 0.000 1.024 288 V CB 1.817 33.697 31.823 0.096 0.000 1.049 288 V HN -0.227 nan 8.190 nan 0.000 0.471 289 S N 1.241 116.997 115.700 0.093 0.000 2.395 289 S HA 0.062 4.532 4.470 -0.000 0.000 0.225 289 S C 0.929 175.598 174.600 0.114 0.000 1.027 289 S CA 1.179 59.438 58.200 0.099 0.000 0.965 289 S CB -0.014 63.221 63.200 0.058 0.000 0.812 289 S HN 0.949 nan 8.310 nan 0.000 0.482 290 S N 0.478 116.232 115.700 0.089 0.000 2.549 290 S HA 0.591 5.061 4.470 -0.000 0.000 0.280 290 S C -1.461 173.139 174.600 0.001 0.000 1.109 290 S CA -0.650 57.594 58.200 0.073 0.000 0.905 290 S CB 1.727 64.985 63.200 0.098 0.000 1.081 290 S HN 0.173 nan 8.310 nan 0.000 0.477 291 T N 4.458 118.975 114.554 -0.062 0.000 2.965 291 T HA 0.409 4.759 4.350 -0.000 0.000 0.306 291 T C -0.421 174.172 174.700 -0.177 0.000 0.991 291 T CA -0.582 61.455 62.100 -0.106 0.000 1.001 291 T CB 0.441 69.233 68.868 -0.126 0.000 0.984 291 T HN 0.513 nan 8.240 nan 0.000 0.446 292 I N 2.679 123.092 120.570 -0.261 0.000 2.556 292 I HA 0.132 4.302 4.170 -0.000 0.000 0.284 292 I C 0.640 176.688 176.117 -0.115 0.000 1.114 292 I CA -0.076 61.012 61.300 -0.354 0.000 1.418 292 I CB 0.433 38.117 38.000 -0.526 0.000 1.394 292 I HN 0.696 nan 8.210 nan 0.000 0.552 293 D N 5.360 125.703 120.400 -0.094 0.000 2.522 293 D HA 0.056 4.696 4.640 -0.000 0.000 0.218 293 D C 1.449 177.759 176.300 0.017 0.000 1.149 293 D CA 0.010 54.053 54.000 0.072 0.000 0.981 293 D CB 0.792 41.671 40.800 0.132 0.000 1.041 293 D HN 0.660 nan 8.370 nan 0.000 0.518 294 S N 1.615 117.332 115.700 0.029 0.000 2.401 294 S HA -0.344 4.126 4.470 -0.000 0.000 0.236 294 S C 1.958 176.582 174.600 0.040 0.000 1.058 294 S CA 1.967 60.190 58.200 0.038 0.000 1.151 294 S CB -0.789 62.445 63.200 0.058 0.000 1.049 294 S HN 0.435 nan 8.310 nan 0.000 0.432 295 S N 1.905 117.637 115.700 0.054 0.000 2.488 295 S HA 0.007 4.477 4.470 -0.000 0.000 0.246 295 S C 1.608 176.230 174.600 0.037 0.000 0.992 295 S CA 1.364 59.594 58.200 0.049 0.000 0.963 295 S CB -0.726 62.509 63.200 0.059 0.000 0.754 295 S HN 0.529 nan 8.310 nan 0.000 0.519 296 L N 0.596 121.833 121.223 0.024 0.000 2.357 296 L HA 0.130 4.470 4.340 -0.000 0.000 0.211 296 L C 0.754 177.617 176.870 -0.012 0.000 1.075 296 L CA 0.209 55.050 54.840 0.002 0.000 0.830 296 L CB -0.526 41.520 42.059 -0.023 0.000 0.996 296 L HN 0.140 nan 8.230 nan 0.000 0.467 297 T N 3.527 118.074 114.554 -0.011 0.000 2.866 297 T HA 0.162 4.512 4.350 -0.000 0.000 0.293 297 T C -0.099 174.600 174.700 -0.001 0.000 1.005 297 T CA 0.664 62.761 62.100 -0.005 0.000 1.162 297 T CB -0.125 68.756 68.868 0.022 0.000 0.968 297 T HN 0.150 nan 8.240 nan 0.000 0.530 298 M N 1.325 120.921 119.600 -0.007 0.000 2.470 298 M HA 0.756 5.236 4.480 -0.000 0.000 0.285 298 M C -1.509 174.784 176.300 -0.012 0.000 1.213 298 M CA -1.204 54.095 55.300 -0.002 0.000 0.901 298 M CB 1.800 34.402 32.600 0.004 0.000 1.718 298 M HN 0.149 nan 8.290 nan 0.000 0.469 299 V N 2.976 122.888 119.914 -0.004 0.000 2.769 299 V HA 0.712 4.832 4.120 -0.000 0.000 0.312 299 V C -0.287 175.813 176.094 0.009 0.000 1.058 299 V CA -0.622 61.673 62.300 -0.009 0.000 0.952 299 V CB 2.250 34.066 31.823 -0.013 0.000 1.019 299 V HN 0.876 nan 8.190 nan 0.000 0.445 300 M N 1.925 121.528 119.600 0.006 0.000 2.393 300 M HA 0.429 4.909 4.480 -0.000 0.000 0.299 300 M C 0.880 177.189 176.300 0.015 0.000 1.103 300 M CA -0.049 55.258 55.300 0.012 0.000 0.910 300 M CB 1.236 33.840 32.600 0.007 0.000 1.659 300 M HN 0.934 nan 8.290 nan 0.000 0.445 301 G N 2.122 110.934 108.800 0.019 0.000 2.269 301 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.277 301 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.277 301 G C 0.258 175.174 174.900 0.026 0.000 1.008 301 G CA 0.989 46.101 45.100 0.020 0.000 0.774 301 G HN 0.920 nan 8.290 nan 0.000 0.511 302 D N -1.434 118.987 120.400 0.035 0.000 2.495 302 D HA -0.205 4.435 4.640 -0.000 0.000 0.175 302 D C 0.955 177.278 176.300 0.038 0.000 1.040 302 D CA 2.042 56.072 54.000 0.050 0.000 1.049 302 D CB -1.464 39.369 40.800 0.056 0.000 1.105 302 D HN 0.768 nan 8.370 nan 0.000 0.457 303 D N -0.227 120.187 120.400 0.022 0.000 2.498 303 D HA 0.118 4.758 4.640 -0.000 0.000 0.223 303 D C 0.868 177.164 176.300 -0.007 0.000 1.125 303 D CA -0.218 53.790 54.000 0.014 0.000 0.835 303 D CB -0.082 40.734 40.800 0.026 0.000 1.086 303 D HN 0.265 nan 8.370 nan 0.000 0.510 304 M N 2.393 121.988 119.600 -0.008 0.000 2.069 304 M HA 0.325 4.805 4.480 -0.000 0.000 0.349 304 M C -1.484 174.799 176.300 -0.028 0.000 1.194 304 M CA -0.444 54.848 55.300 -0.013 0.000 1.081 304 M CB 1.158 33.756 32.600 -0.003 0.000 1.500 304 M HN -0.314 nan 8.290 nan 0.000 0.438 305 V N 5.346 125.233 119.914 -0.044 0.000 2.427 305 V HA 0.489 4.609 4.120 -0.000 0.000 0.286 305 V C -0.263 175.824 176.094 -0.012 0.000 1.034 305 V CA -0.760 61.505 62.300 -0.058 0.000 0.893 305 V CB 1.599 33.345 31.823 -0.127 0.000 0.982 305 V HN 0.742 nan 8.190 nan 0.000 0.452 306 K N 3.382 123.779 120.400 -0.004 0.000 2.270 306 K HA 0.793 5.113 4.320 -0.000 0.000 0.255 306 K C -1.900 174.711 176.600 0.019 0.000 0.936 306 K CA -0.489 55.806 56.287 0.013 0.000 0.809 306 K CB 2.178 34.676 32.500 -0.003 0.000 1.131 306 K HN 0.499 nan 8.250 nan 0.000 0.427 307 V N 5.428 125.364 119.914 0.037 0.000 2.577 307 V HA 0.397 4.517 4.120 -0.000 0.000 0.303 307 V C -0.513 175.497 176.094 -0.141 0.000 1.042 307 V CA -1.013 61.267 62.300 -0.034 0.000 0.872 307 V CB 1.714 33.550 31.823 0.021 0.000 0.998 307 V HN 0.713 nan 8.190 nan 0.000 0.423 308 I N 3.542 123.972 120.570 -0.233 0.000 2.488 308 I HA 0.839 5.009 4.170 -0.000 0.000 0.299 308 I C 0.365 176.202 176.117 -0.466 0.000 0.984 308 I CA -0.325 60.785 61.300 -0.317 0.000 1.250 308 I CB 1.663 39.461 38.000 -0.336 0.000 1.389 308 I HN 0.778 nan 8.210 nan 0.000 0.488 309 A N 5.692 128.226 122.820 -0.477 0.000 2.488 309 A HA 0.625 4.945 4.320 -0.000 0.000 0.295 309 A C -1.729 175.681 177.584 -0.290 0.000 1.045 309 A CA -0.596 51.177 52.037 -0.439 0.000 0.703 309 A CB 0.663 19.368 19.000 -0.492 0.000 1.271 309 A HN 0.634 nan 8.150 nan 0.000 0.400 310 W N 0.833 121.970 121.300 -0.272 0.000 2.359 310 W HA 0.678 5.338 4.660 -0.000 0.000 0.344 310 W C -0.238 176.189 176.519 -0.153 0.000 1.170 310 W CA 0.194 57.309 57.345 -0.383 0.000 1.296 310 W CB 1.074 29.918 29.460 -1.027 0.000 1.197 310 W HN 0.747 nan 8.180 nan 0.000 0.618 311 Y N -1.075 119.266 120.300 0.068 0.000 2.465 311 Y HA 0.180 4.730 4.550 0.000 0.000 0.323 311 Y C -1.206 174.761 175.900 0.112 0.000 1.191 311 Y CA -1.705 56.434 58.100 0.066 0.000 1.082 311 Y CB 0.538 39.053 38.460 0.092 0.000 1.334 311 Y HN 0.351 nan 8.280 nan 0.000 0.449 312 D N 4.214 124.770 120.400 0.261 0.000 2.453 312 D HA 0.025 4.665 4.640 -0.000 0.000 0.223 312 D C 0.633 177.112 176.300 0.297 0.000 1.183 312 D CA 0.099 54.225 54.000 0.210 0.000 0.933 312 D CB 0.437 41.388 40.800 0.253 0.000 1.038 312 D HN 0.834 nan 8.370 nan 0.000 0.513 313 N N 2.870 121.719 118.700 0.248 0.000 2.405 313 N HA -0.223 4.517 4.740 -0.000 0.000 0.189 313 N C 0.736 176.394 175.510 0.247 0.000 1.021 313 N CA 1.085 54.325 53.050 0.318 0.000 0.891 313 N CB 0.173 38.787 38.487 0.210 0.000 0.955 313 N HN 0.584 nan 8.380 nan 0.000 0.443 314 E N -0.575 119.761 120.200 0.227 0.000 2.121 314 E HA 0.026 4.376 4.350 -0.000 0.000 0.194 314 E C 1.603 178.373 176.600 0.283 0.000 0.940 314 E CA -0.292 56.245 56.400 0.229 0.000 0.884 314 E CB -0.176 29.630 29.700 0.178 0.000 0.874 314 E HN 0.279 nan 8.360 nan 0.000 0.471 315 W N 1.811 123.177 121.300 0.110 0.000 2.381 315 W HA -0.098 4.562 4.660 -0.000 0.000 0.321 315 W C 2.079 178.664 176.519 0.110 0.000 1.196 315 W CA 2.033 59.430 57.345 0.086 0.000 1.304 315 W CB -0.588 28.904 29.460 0.054 0.000 1.166 315 W HN 0.152 nan 8.180 nan 0.000 0.473 316 G N -0.285 108.710 108.800 0.325 0.000 2.505 316 G HA2 -0.414 3.546 3.960 -0.000 0.000 0.220 316 G HA3 -0.414 3.546 3.960 -0.000 0.000 0.220 316 G C 1.297 176.258 174.900 0.101 0.000 1.145 316 G CA 1.434 46.656 45.100 0.203 0.000 0.761 316 G HN 0.431 nan 8.290 nan 0.000 0.571 317 Y N 1.959 122.299 120.300 0.066 0.000 2.089 317 Y HA -0.131 4.419 4.550 0.000 0.000 0.282 317 Y C 3.205 179.092 175.900 -0.022 0.000 1.139 317 Y CA 1.759 59.880 58.100 0.036 0.000 1.123 317 Y CB -0.541 37.962 38.460 0.072 0.000 0.980 317 Y HN 0.236 nan 8.280 nan 0.000 0.493 318 S N 0.351 116.028 115.700 -0.038 0.000 2.368 318 S HA -0.315 4.155 4.470 -0.000 0.000 0.226 318 S C 1.858 176.295 174.600 -0.273 0.000 1.044 318 S CA 1.661 59.781 58.200 -0.132 0.000 1.062 318 S CB -0.492 62.595 63.200 -0.188 0.000 0.931 318 S HN 0.531 nan 8.310 nan 0.000 0.440 319 Q N 0.318 119.873 119.800 -0.407 0.000 2.248 319 Q HA -0.080 4.260 4.340 -0.000 0.000 0.208 319 Q C 2.271 178.134 176.000 -0.227 0.000 0.984 319 Q CA 1.075 56.665 55.803 -0.355 0.000 0.875 319 Q CB -0.229 28.321 28.738 -0.313 0.000 0.910 319 Q HN 0.363 nan 8.270 nan 0.000 0.433 320 R N -0.313 120.039 120.500 -0.246 0.000 2.055 320 R HA -0.016 4.324 4.340 -0.000 0.000 0.226 320 R C 2.439 178.588 176.300 -0.251 0.000 1.135 320 R CA 0.580 56.537 56.100 -0.239 0.000 0.959 320 R CB -1.127 28.996 30.300 -0.295 0.000 0.854 320 R HN 0.116 nan 8.270 nan 0.000 0.431 321 V N 1.093 120.792 119.914 -0.358 0.000 2.250 321 V HA -0.274 3.846 4.120 -0.000 0.000 0.250 321 V C 2.605 178.714 176.094 0.024 0.000 1.060 321 V CA 2.029 64.204 62.300 -0.207 0.000 1.030 321 V CB -0.594 31.131 31.823 -0.164 0.000 0.643 321 V HN 0.044 nan 8.190 nan 0.000 0.445 322 V N -0.066 119.913 119.914 0.110 0.000 2.287 322 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 322 V C 2.258 178.331 176.094 -0.035 0.000 1.053 322 V CA 2.363 64.705 62.300 0.070 0.000 1.027 322 V CB -0.789 30.898 31.823 -0.227 0.000 0.646 322 V HN 0.550 nan 8.190 nan 0.000 0.447 323 D N -0.469 119.879 120.400 -0.087 0.000 2.182 323 D HA -0.136 4.504 4.640 -0.000 0.000 0.201 323 D C 1.819 178.069 176.300 -0.084 0.000 0.986 323 D CA 0.957 54.907 54.000 -0.084 0.000 0.847 323 D CB -0.166 40.583 40.800 -0.085 0.000 0.942 323 D HN 0.336 nan 8.370 nan 0.000 0.467 324 L N 0.538 121.704 121.223 -0.095 0.000 2.049 324 L HA 0.088 4.428 4.340 -0.000 0.000 0.203 324 L C 2.070 178.860 176.870 -0.134 0.000 1.074 324 L CA 1.667 56.432 54.840 -0.125 0.000 0.749 324 L CB -0.991 40.996 42.059 -0.120 0.000 0.907 324 L HN -0.030 nan 8.230 nan 0.000 0.439 325 A N -1.009 121.763 122.820 -0.080 0.000 1.972 325 A HA -0.253 4.067 4.320 -0.000 0.000 0.219 325 A C 2.014 179.562 177.584 -0.061 0.000 1.169 325 A CA 1.848 53.848 52.037 -0.062 0.000 0.635 325 A CB -0.938 18.073 19.000 0.018 0.000 0.810 325 A HN 0.537 nan 8.150 nan 0.000 0.446 326 D N -0.334 120.034 120.400 -0.054 0.000 2.149 326 D HA -0.107 4.533 4.640 -0.000 0.000 0.198 326 D C 1.739 178.007 176.300 -0.053 0.000 0.990 326 D CA 1.112 55.077 54.000 -0.058 0.000 0.839 326 D CB -0.111 40.652 40.800 -0.062 0.000 0.948 326 D HN 0.522 nan 8.370 nan 0.000 0.460 327 I N -0.541 119.987 120.570 -0.070 0.000 2.193 327 I HA -0.200 3.970 4.170 -0.000 0.000 0.240 327 I C 2.206 178.319 176.117 -0.006 0.000 1.084 327 I CA 0.420 61.688 61.300 -0.054 0.000 1.365 327 I CB -0.176 37.757 38.000 -0.111 0.000 1.064 327 I HN -0.075 nan 8.210 nan 0.000 0.410 328 V N 1.475 121.339 119.914 -0.083 0.000 2.370 328 V HA -0.375 3.745 4.120 -0.000 0.000 0.252 328 V C 2.688 178.913 176.094 0.219 0.000 1.068 328 V CA 2.132 64.485 62.300 0.088 0.000 1.061 328 V CB -1.129 30.712 31.823 0.029 0.000 0.656 328 V HN 0.534 nan 8.190 nan 0.000 0.455 329 A N -0.390 122.444 122.820 0.024 0.000 1.930 329 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 329 A C 1.336 178.941 177.584 0.035 0.000 1.175 329 A CA 1.096 53.084 52.037 -0.082 0.000 0.627 329 A CB -0.409 18.509 19.000 -0.137 0.000 0.815 329 A HN 0.617 nan 8.150 nan 0.000 0.443 330 N N -0.242 118.504 118.700 0.078 0.000 2.434 330 N HA 0.234 4.974 4.740 -0.000 0.000 0.266 330 N C -0.370 175.257 175.510 0.195 0.000 1.223 330 N CA -0.241 52.868 53.050 0.099 0.000 0.972 330 N CB 0.340 38.862 38.487 0.059 0.000 1.207 330 N HN 0.229 nan 8.380 nan 0.000 0.525 331 K N -0.436 120.062 120.400 0.163 0.000 3.071 331 K HA -0.184 4.136 4.320 -0.000 0.000 0.262 331 K C -0.828 175.933 176.600 0.267 0.000 0.977 331 K CA 0.576 56.967 56.287 0.174 0.000 0.721 331 K CB -0.892 31.715 32.500 0.178 0.000 1.293 331 K HN 0.595 nan 8.250 nan 0.000 0.475 332 W N 2.289 123.591 121.300 0.005 0.000 2.475 332 W HA 0.149 4.809 4.660 -0.000 0.000 0.320 332 W C 0.656 176.992 176.519 -0.305 0.000 1.022 332 W CA -0.547 56.726 57.345 -0.120 0.000 1.240 332 W CB 0.793 30.268 29.460 0.025 0.000 1.328 332 W HN 0.285 nan 8.180 nan 0.000 0.439 333 Q N 4.552 123.860 119.800 -0.820 0.000 2.389 333 Q HA 0.633 4.973 4.340 -0.000 0.000 0.198 333 Q C 0.201 175.838 176.000 -0.605 0.000 0.967 333 Q CA 0.564 56.054 55.803 -0.521 0.000 0.863 333 Q CB 0.693 29.219 28.738 -0.354 0.000 0.987 333 Q HN 0.352 nan 8.270 nan 0.000 0.557 334 A N 0.000 122.310 122.820 -0.850 0.000 2.254 334 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 334 A CA 0.000 51.746 52.037 -0.484 0.000 0.836 334 A CB 0.000 18.872 19.000 -0.213 0.000 0.831 334 A HN 0.000 nan 8.150 nan 0.000 0.486