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 2pkr_1_A 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 NKWQG 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 0.000 176.507 176.600 -0.155 0.000 0.988 0 K CA 0.000 56.220 56.287 -0.112 0.000 0.838 0 K CB 0.000 32.446 32.500 -0.090 0.000 1.064 1 L N 3.327 124.433 121.223 -0.195 0.000 2.477 1 L HA 0.219 4.559 4.340 0.000 0.000 0.272 1 L C 0.299 177.026 176.870 -0.237 0.000 1.157 1 L CA 0.563 55.222 54.840 -0.303 0.000 0.889 1 L CB 0.077 41.946 42.059 -0.315 0.000 1.158 1 L HN 0.429 nan 8.230 nan 0.000 0.473 2 K N 5.205 125.450 120.400 -0.259 0.000 2.336 2 K HA 0.281 4.601 4.320 0.000 0.000 0.290 2 K C -1.324 175.148 176.600 -0.213 0.000 1.067 2 K CA -0.419 55.752 56.287 -0.194 0.000 0.962 2 K CB 0.271 32.674 32.500 -0.160 0.000 1.008 2 K HN 0.527 nan 8.250 nan 0.000 0.467 3 V N 3.272 123.085 119.914 -0.169 0.000 2.483 3 V HA 0.590 4.710 4.120 0.000 0.000 0.295 3 V C -0.180 175.777 176.094 -0.229 0.000 1.035 3 V CA -0.865 61.325 62.300 -0.183 0.000 0.896 3 V CB 1.380 33.160 31.823 -0.073 0.000 0.986 3 V HN 0.903 nan 8.190 nan 0.000 0.447 4 A N 5.488 128.081 122.820 -0.378 0.000 2.331 4 A HA 0.847 5.167 4.320 0.000 0.000 0.320 4 A C -0.765 176.599 177.584 -0.366 0.000 1.138 4 A CA -0.545 51.196 52.037 -0.494 0.000 0.790 4 A CB 0.765 19.063 19.000 -1.170 0.000 1.206 4 A HN 0.768 nan 8.150 nan 0.000 0.470 5 I N 2.365 122.823 120.570 -0.187 0.000 2.321 5 I HA 0.193 4.363 4.170 0.000 0.000 0.291 5 I C -0.174 175.951 176.117 0.014 0.000 0.998 5 I CA -0.434 60.810 61.300 -0.093 0.000 1.227 5 I CB 1.462 39.495 38.000 0.055 0.000 1.368 5 I HN 0.693 nan 8.210 nan 0.000 0.466 6 N N 4.910 123.626 118.700 0.027 0.000 2.469 6 N HA 0.565 5.305 4.740 0.000 0.000 0.253 6 N C -0.278 175.355 175.510 0.205 0.000 0.970 6 N CA 0.076 53.238 53.050 0.185 0.000 0.940 6 N CB 1.164 39.791 38.487 0.234 0.000 1.128 6 N HN 0.821 nan 8.380 nan 0.000 0.503 7 G N 3.024 111.967 108.800 0.239 0.000 2.860 7 G HA2 -0.201 3.759 3.960 0.000 0.000 0.547 7 G HA3 -0.201 3.759 3.960 0.000 0.000 0.547 7 G C -0.656 174.415 174.900 0.285 0.000 1.103 7 G CA -0.791 44.450 45.100 0.235 0.000 1.126 7 G HN 0.503 nan 8.290 nan 0.000 0.490 8 F N 3.408 123.417 119.950 0.098 0.000 2.833 8 F HA 0.504 5.031 4.527 0.000 0.000 0.327 8 F C 1.216 177.070 175.800 0.090 0.000 1.184 8 F CA -0.197 57.859 58.000 0.093 0.000 1.328 8 F CB -0.214 38.844 39.000 0.096 0.000 1.440 8 F HN 0.576 nan 8.300 nan 0.000 0.569 9 G N 0.896 109.730 108.800 0.057 0.000 2.630 9 G HA2 0.131 4.091 3.960 0.000 0.000 0.223 9 G HA3 0.131 4.091 3.960 0.000 0.000 0.223 9 G C 1.100 175.957 174.900 -0.072 0.000 1.434 9 G CA -0.392 44.705 45.100 -0.006 0.000 1.057 9 G HN 0.118 nan 8.290 nan 0.000 0.570 10 R N -0.779 119.712 120.500 -0.014 0.000 2.096 10 R HA -0.075 4.266 4.340 0.000 0.000 0.240 10 R C 2.374 178.688 176.300 0.024 0.000 1.139 10 R CA 0.906 57.005 56.100 -0.002 0.000 0.952 10 R CB -0.885 29.438 30.300 0.039 0.000 0.854 10 R HN 0.399 nan 8.270 nan 0.000 0.436 11 I N -0.330 120.276 120.570 0.061 0.000 2.333 11 I HA -0.061 4.109 4.170 0.000 0.000 0.246 11 I C 2.394 178.582 176.117 0.119 0.000 1.106 11 I CA 1.332 62.703 61.300 0.118 0.000 1.411 11 I CB -1.742 36.348 38.000 0.150 0.000 1.082 11 I HN 0.195 nan 8.210 nan 0.000 0.420 12 G N 1.185 110.034 108.800 0.081 0.000 2.469 12 G HA2 -0.250 3.710 3.960 0.000 0.000 0.219 12 G HA3 -0.250 3.710 3.960 0.000 0.000 0.219 12 G C 1.879 176.837 174.900 0.095 0.000 1.150 12 G CA 0.447 45.632 45.100 0.142 0.000 0.763 12 G HN 0.324 nan 8.290 nan 0.000 0.561 13 R N 0.064 120.417 120.500 -0.246 0.000 2.073 13 R HA 0.030 4.370 4.340 0.000 0.000 0.229 13 R C 2.371 178.604 176.300 -0.112 0.000 1.120 13 R CA 0.856 56.707 56.100 -0.415 0.000 0.967 13 R CB -0.489 29.434 30.300 -0.629 0.000 0.862 13 R HN 0.348 nan 8.270 nan 0.000 0.436 14 N N 0.590 119.282 118.700 -0.014 0.000 2.104 14 N HA -0.191 4.549 4.740 0.000 0.000 0.190 14 N C 1.723 177.218 175.510 -0.025 0.000 1.024 14 N CA 1.277 54.363 53.050 0.060 0.000 0.853 14 N CB -0.189 38.381 38.487 0.137 0.000 1.008 14 N HN 0.066 nan 8.380 nan 0.000 0.424 15 F N 2.334 122.232 119.950 -0.086 0.000 2.043 15 F HA -0.187 4.340 4.527 0.000 0.000 0.297 15 F C 2.394 178.152 175.800 -0.069 0.000 1.121 15 F CA 1.214 59.154 58.000 -0.099 0.000 1.199 15 F CB -0.711 38.272 39.000 -0.029 0.000 0.968 15 F HN -0.044 nan 8.300 nan 0.000 0.478 16 L N 0.681 121.960 121.223 0.093 0.000 2.042 16 L HA -0.177 4.163 4.340 0.000 0.000 0.210 16 L C 1.169 177.981 176.870 -0.096 0.000 1.076 16 L CA 1.252 56.107 54.840 0.025 0.000 0.749 16 L CB -0.355 41.884 42.059 0.299 0.000 0.893 16 L HN 0.031 nan 8.230 nan 0.000 0.432 17 R N -0.459 119.950 120.500 -0.152 0.000 3.152 17 R HA -0.028 4.312 4.340 0.000 0.000 0.209 17 R C 0.423 176.689 176.300 -0.057 0.000 1.649 17 R CA 0.691 56.677 56.100 -0.189 0.000 1.185 17 R CB -0.530 29.555 30.300 -0.359 0.000 1.258 17 R HN 0.438 nan 8.270 nan 0.000 0.656 18 H N -0.249 118.769 119.070 -0.088 0.000 4.668 18 H HA -0.203 4.353 4.556 0.000 0.000 0.095 18 H C 1.408 176.774 175.328 0.063 0.000 0.599 18 H CA 1.691 57.770 56.048 0.053 0.000 1.148 18 H CB -1.232 28.682 29.762 0.253 0.000 0.502 18 H HN 0.599 nan 8.280 nan 0.000 0.702 19 G N 1.316 110.163 108.800 0.079 0.000 2.650 19 G HA2 0.002 3.962 3.960 0.000 0.000 0.214 19 G HA3 0.002 3.962 3.960 0.000 0.000 0.214 19 G C 0.608 175.485 174.900 -0.038 0.000 1.136 19 G CA 0.253 45.379 45.100 0.043 0.000 0.789 19 G HN 0.231 nan 8.290 nan 0.000 0.536 20 R N 1.021 121.472 120.500 -0.082 0.000 2.594 20 R HA 0.299 4.639 4.340 0.000 0.000 0.272 20 R C -0.054 176.193 176.300 -0.088 0.000 1.074 20 R CA -0.138 55.911 56.100 -0.085 0.000 1.105 20 R CB 0.584 30.817 30.300 -0.111 0.000 1.008 20 R HN 0.087 nan 8.270 nan 0.000 0.472 21 K N 1.696 122.057 120.400 -0.066 0.000 2.130 21 K HA 0.168 4.488 4.320 0.000 0.000 0.268 21 K C -0.296 176.270 176.600 -0.056 0.000 0.983 21 K CA -0.646 55.605 56.287 -0.062 0.000 0.893 21 K CB 0.748 33.222 32.500 -0.044 0.000 1.066 21 K HN 0.483 nan 8.250 nan 0.000 0.450 22 D N 0.514 120.882 120.400 -0.054 0.000 2.735 22 D HA -0.168 4.472 4.640 0.000 0.000 0.235 22 D C -0.378 175.891 176.300 -0.051 0.000 1.175 22 D CA 0.806 54.778 54.000 -0.047 0.000 0.683 22 D CB -0.789 39.989 40.800 -0.036 0.000 1.008 22 D HN 0.524 nan 8.370 nan 0.000 0.416 23 S N 0.934 116.597 115.700 -0.062 0.000 2.565 23 S HA 0.350 4.820 4.470 0.000 0.000 0.276 23 S C -0.869 173.696 174.600 -0.059 0.000 1.326 23 S CA -1.053 57.107 58.200 -0.067 0.000 1.045 23 S CB 1.455 64.605 63.200 -0.083 0.000 0.918 23 S HN 0.070 nan 8.310 nan 0.000 0.505 24 P HA 0.211 nan 4.420 nan 0.000 0.255 24 P C -0.406 176.851 177.300 -0.072 0.000 1.248 24 P CA 0.164 63.230 63.100 -0.057 0.000 0.807 24 P CB 0.044 31.717 31.700 -0.045 0.000 1.150 25 L N 0.230 121.413 121.223 -0.067 0.000 2.334 25 L HA 0.518 4.858 4.340 0.000 0.000 0.275 25 L C -0.064 176.772 176.870 -0.057 0.000 1.036 25 L CA -0.635 54.166 54.840 -0.064 0.000 0.807 25 L CB 1.214 43.254 42.059 -0.032 0.000 1.231 25 L HN -0.242 nan 8.230 nan 0.000 0.438 26 D N 1.494 121.858 120.400 -0.061 0.000 2.421 26 D HA 0.272 4.912 4.640 0.000 0.000 0.254 26 D C -0.982 175.296 176.300 -0.037 0.000 1.238 26 D CA -0.331 53.640 54.000 -0.048 0.000 0.919 26 D CB 1.725 42.488 40.800 -0.062 0.000 1.152 26 D HN 0.073 nan 8.370 nan 0.000 0.552 27 V N 4.882 124.796 119.914 -0.001 0.000 2.387 27 V HA 0.085 4.205 4.120 0.000 0.000 0.260 27 V C 1.663 177.752 176.094 -0.008 0.000 1.054 27 V CA -0.087 62.224 62.300 0.017 0.000 0.967 27 V CB 0.730 32.605 31.823 0.087 0.000 1.036 27 V HN 0.592 nan 8.190 nan 0.000 0.481 28 V N 3.476 123.366 119.914 -0.041 0.000 3.431 28 V HA 0.402 4.522 4.120 0.000 0.000 0.253 28 V C 0.503 176.583 176.094 -0.024 0.000 1.184 28 V CA 0.432 62.714 62.300 -0.031 0.000 1.104 28 V CB 0.894 32.695 31.823 -0.037 0.000 0.799 28 V HN 0.496 nan 8.190 nan 0.000 0.462 29 V N 0.183 120.069 119.914 -0.047 0.000 3.087 29 V HA 0.659 4.779 4.120 0.000 0.000 0.306 29 V C -1.682 174.391 176.094 -0.035 0.000 1.187 29 V CA -0.818 61.476 62.300 -0.010 0.000 0.999 29 V CB 2.519 34.394 31.823 0.086 0.000 1.049 29 V HN 0.314 nan 8.190 nan 0.000 0.431 30 I N 4.213 124.771 120.570 -0.020 0.000 2.499 30 I HA 0.434 4.604 4.170 0.000 0.000 0.288 30 I C -0.837 175.308 176.117 0.046 0.000 1.048 30 I CA -0.586 60.671 61.300 -0.071 0.000 1.062 30 I CB 2.071 39.854 38.000 -0.360 0.000 1.238 30 I HN 0.663 nan 8.210 nan 0.000 0.426 31 N N 5.032 123.825 118.700 0.155 0.000 2.500 31 N HA 0.142 4.882 4.740 0.000 0.000 0.236 31 N C -1.241 174.357 175.510 0.146 0.000 1.022 31 N CA -0.118 53.044 53.050 0.187 0.000 0.935 31 N CB 0.588 39.251 38.487 0.294 0.000 1.147 31 N HN 0.412 nan 8.380 nan 0.000 0.512 32 D N 2.194 122.652 120.400 0.097 0.000 2.453 32 D HA 0.135 4.775 4.640 0.000 0.000 0.238 32 D C 0.695 177.061 176.300 0.110 0.000 1.088 32 D CA -0.328 53.750 54.000 0.130 0.000 0.854 32 D CB 1.029 41.893 40.800 0.107 0.000 1.076 32 D HN 0.593 nan 8.370 nan 0.000 0.533 33 T N 0.288 114.913 114.554 0.118 0.000 3.051 33 T HA 0.099 4.449 4.350 0.000 0.000 0.269 33 T C 1.193 175.943 174.700 0.083 0.000 1.127 33 T CA 0.138 62.292 62.100 0.091 0.000 1.107 33 T CB 0.042 68.965 68.868 0.091 0.000 0.898 33 T HN 0.311 nan 8.240 nan 0.000 0.517 37 V N 0.298 120.246 119.914 0.057 0.000 2.307 37 V HA -0.104 4.016 4.120 0.000 0.000 0.245 37 V C 2.912 179.058 176.094 0.087 0.000 1.045 37 V CA 2.523 64.857 62.300 0.057 0.000 1.024 37 V CB -0.573 31.274 31.823 0.041 0.000 0.651 37 V HN 0.723 nan 8.190 nan 0.000 0.449 38 K N -0.351 120.100 120.400 0.084 0.000 2.026 38 K HA -0.219 4.101 4.320 0.000 0.000 0.208 38 K C 2.369 179.061 176.600 0.152 0.000 1.048 38 K CA 1.610 57.959 56.287 0.103 0.000 0.929 38 K CB -0.225 32.315 32.500 0.068 0.000 0.713 38 K HN 0.441 nan 8.250 nan 0.000 0.439 39 Q N -0.627 119.258 119.800 0.141 0.000 2.084 39 Q HA -0.163 4.177 4.340 0.000 0.000 0.202 39 Q C 1.977 178.128 176.000 0.251 0.000 0.978 39 Q CA 1.542 57.454 55.803 0.182 0.000 0.844 39 Q CB -0.099 28.727 28.738 0.147 0.000 0.898 39 Q HN 0.406 nan 8.270 nan 0.000 0.426 40 A N -0.172 122.794 122.820 0.244 0.000 1.877 40 A HA -0.200 4.120 4.320 0.000 0.000 0.216 40 A C 2.135 179.929 177.584 0.350 0.000 1.186 40 A CA 1.845 54.092 52.037 0.350 0.000 0.620 40 A CB -0.909 18.189 19.000 0.162 0.000 0.822 40 A HN 0.400 nan 8.150 nan 0.000 0.443 41 S N -1.463 114.376 115.700 0.232 0.000 2.356 41 S HA -0.245 4.225 4.470 0.000 0.000 0.223 41 S C 2.021 176.744 174.600 0.205 0.000 1.032 41 S CA 1.888 60.205 58.200 0.195 0.000 1.005 41 S CB -0.524 62.763 63.200 0.145 0.000 0.867 41 S HN 0.775 nan 8.310 nan 0.000 0.449 42 H N 0.878 120.049 119.070 0.168 0.000 2.321 42 H HA 0.120 4.676 4.556 0.000 0.000 0.300 42 H C 1.868 177.323 175.328 0.213 0.000 1.087 42 H CA 2.074 58.249 56.048 0.212 0.000 1.319 42 H CB -0.319 29.566 29.762 0.203 0.000 1.379 42 H HN 0.350 nan 8.280 nan 0.000 0.501 43 L N -0.166 121.192 121.223 0.224 0.000 2.376 43 L HA -0.073 4.267 4.340 0.000 0.000 0.219 43 L C 2.061 178.945 176.870 0.022 0.000 1.133 43 L CA 0.315 55.225 54.840 0.117 0.000 0.816 43 L CB -0.172 41.965 42.059 0.129 0.000 0.933 43 L HN 0.320 nan 8.230 nan 0.000 0.449 44 L N 0.071 121.342 121.223 0.080 0.000 2.209 44 L HA -0.096 4.244 4.340 0.000 0.000 0.207 44 L C 2.354 179.240 176.870 0.026 0.000 1.094 44 L CA 1.631 56.507 54.840 0.059 0.000 0.790 44 L CB -0.353 41.872 42.059 0.277 0.000 0.932 44 L HN 0.003 nan 8.230 nan 0.000 0.447 45 K N -0.718 119.635 120.400 -0.077 0.000 2.044 45 K HA -0.039 4.281 4.320 0.000 0.000 0.204 45 K C -0.353 175.969 176.600 -0.463 0.000 1.049 45 K CA 1.136 57.239 56.287 -0.306 0.000 0.945 45 K CB -0.242 31.878 32.500 -0.634 0.000 0.724 45 K HN 0.284 nan 8.250 nan 0.000 0.440 46 Y N 0.949 121.166 120.300 -0.137 0.000 2.331 46 Y HA 0.373 4.923 4.550 0.000 0.000 0.338 46 Y C -0.713 175.136 175.900 -0.084 0.000 0.992 46 Y CA -1.419 56.601 58.100 -0.134 0.000 1.121 46 Y CB 1.426 39.733 38.460 -0.256 0.000 1.184 46 Y HN -0.006 nan 8.280 nan 0.000 0.469 47 D N 1.246 121.692 120.400 0.077 0.000 2.686 47 D HA 0.177 4.817 4.640 0.000 0.000 0.249 47 D C 0.053 176.371 176.300 0.030 0.000 1.260 47 D CA -0.169 53.848 54.000 0.027 0.000 0.910 47 D CB 1.936 42.718 40.800 -0.029 0.000 1.323 47 D HN 0.511 nan 8.370 nan 0.000 0.561 48 S N 2.575 118.297 115.700 0.036 0.000 2.465 48 S HA -0.067 4.403 4.470 0.000 0.000 0.241 48 S C 1.759 176.363 174.600 0.006 0.000 1.000 48 S CA 0.788 59.006 58.200 0.030 0.000 0.964 48 S CB 0.216 63.443 63.200 0.045 0.000 0.763 48 S HN 0.602 nan 8.310 nan 0.000 0.512 49 I N -0.553 120.012 120.570 -0.009 0.000 3.300 49 I HA 0.131 4.301 4.170 0.000 0.000 0.279 49 I C 1.398 177.473 176.117 -0.070 0.000 1.172 49 I CA 0.507 61.785 61.300 -0.035 0.000 1.431 49 I CB 0.085 38.069 38.000 -0.027 0.000 1.240 49 I HN 0.148 nan 8.210 nan 0.000 0.453 50 L N 0.603 121.781 121.223 -0.075 0.000 2.529 50 L HA 0.336 4.676 4.340 0.000 0.000 0.223 50 L C 1.041 177.851 176.870 -0.101 0.000 1.113 50 L CA 0.266 55.026 54.840 -0.133 0.000 0.861 50 L CB -0.428 41.542 42.059 -0.148 0.000 1.012 50 L HN 0.411 nan 8.230 nan 0.000 0.461 51 G N 0.025 108.799 108.800 -0.045 0.000 2.757 51 G HA2 -0.220 3.740 3.960 0.000 0.000 0.638 51 G HA3 -0.220 3.740 3.960 0.000 0.000 0.638 51 G C -0.229 174.683 174.900 0.020 0.000 1.344 51 G CA -0.607 44.488 45.100 -0.009 0.000 0.855 51 G HN -0.022 nan 8.290 nan 0.000 0.537 52 T N 1.387 115.974 114.554 0.054 0.000 2.888 52 T HA 0.360 4.710 4.350 0.000 0.000 0.301 52 T C 0.370 175.114 174.700 0.073 0.000 1.001 52 T CA 0.140 62.269 62.100 0.048 0.000 1.147 52 T CB 0.589 69.502 68.868 0.076 0.000 0.931 52 T HN 0.712 nan 8.240 nan 0.000 0.541 53 F N 4.238 124.095 119.950 -0.156 0.000 2.533 53 F HA 0.068 4.595 4.527 0.000 0.000 0.378 53 F C 0.876 176.606 175.800 -0.116 0.000 1.070 53 F CA -1.658 56.264 58.000 -0.130 0.000 1.172 53 F CB -0.060 38.845 39.000 -0.160 0.000 1.085 53 F HN 0.496 nan 8.300 nan 0.000 0.552 54 D N 5.513 125.952 120.400 0.066 0.000 2.600 54 D HA 0.386 5.026 4.640 0.000 0.000 0.226 54 D C -0.794 175.294 176.300 -0.354 0.000 1.119 54 D CA 0.353 54.286 54.000 -0.111 0.000 1.051 54 D CB -0.445 40.356 40.800 0.000 0.000 1.106 54 D HN 0.626 nan 8.370 nan 0.000 0.491 55 A N 2.308 124.800 122.820 -0.546 0.000 2.597 55 A HA 0.259 4.580 4.320 0.000 0.000 0.292 55 A C -1.005 176.324 177.584 -0.424 0.000 1.057 55 A CA -0.877 50.797 52.037 -0.606 0.000 0.674 55 A CB 1.231 19.480 19.000 -1.253 0.000 1.278 55 A HN 0.230 nan 8.150 nan 0.000 0.416 56 D N 1.545 121.780 120.400 -0.275 0.000 2.352 56 D HA 0.424 5.064 4.640 0.000 0.000 0.245 56 D C -0.769 175.430 176.300 -0.169 0.000 1.224 56 D CA 0.536 54.432 54.000 -0.173 0.000 0.879 56 D CB 0.770 41.509 40.800 -0.102 0.000 1.057 56 D HN 0.248 nan 8.370 nan 0.000 0.491 57 V N 4.977 124.802 119.914 -0.148 0.000 2.555 57 V HA 0.519 4.639 4.120 0.000 0.000 0.302 57 V C 0.177 176.254 176.094 -0.029 0.000 1.038 57 V CA -0.644 61.607 62.300 -0.082 0.000 0.887 57 V CB 1.862 33.646 31.823 -0.064 0.000 0.991 57 V HN 0.607 nan 8.190 nan 0.000 0.434 58 K N 1.328 121.731 120.400 0.006 0.000 2.615 58 K HA 0.636 4.956 4.320 0.000 0.000 0.291 58 K C -0.261 176.363 176.600 0.041 0.000 1.017 58 K CA -0.683 55.622 56.287 0.030 0.000 0.882 58 K CB 1.785 34.296 32.500 0.018 0.000 1.522 58 K HN 0.597 nan 8.250 nan 0.000 0.412 59 T N -1.291 113.293 114.554 0.051 0.000 3.225 59 T HA 0.416 4.766 4.350 0.000 0.000 0.347 59 T C 1.276 175.995 174.700 0.031 0.000 1.254 59 T CA -0.009 62.119 62.100 0.046 0.000 0.950 59 T CB -0.597 68.303 68.868 0.053 0.000 1.873 59 T HN 0.906 nan 8.240 nan 0.000 0.563 60 G N 0.629 109.441 108.800 0.019 0.000 2.390 60 G HA2 -0.228 3.732 3.960 0.000 0.000 1.024 60 G HA3 -0.228 3.732 3.960 0.000 0.000 1.024 60 G C 0.373 175.285 174.900 0.019 0.000 1.408 60 G CA 0.769 45.879 45.100 0.017 0.000 0.850 60 G HN 0.857 nan 8.290 nan 0.000 0.537 61 D N -0.559 119.851 120.400 0.017 0.000 2.354 61 D HA 0.074 4.714 4.640 0.000 0.000 0.209 61 D C 1.805 178.116 176.300 0.018 0.000 1.015 61 D CA 1.287 55.297 54.000 0.018 0.000 0.867 61 D CB 0.216 41.025 40.800 0.015 0.000 0.933 61 D HN 0.426 nan 8.370 nan 0.000 0.520 62 S N -0.662 115.048 115.700 0.016 0.000 2.941 62 S HA 0.650 5.120 4.470 0.000 0.000 0.248 62 S C -0.039 174.569 174.600 0.012 0.000 0.962 62 S CA -0.638 57.571 58.200 0.015 0.000 1.092 62 S CB 0.895 64.103 63.200 0.014 0.000 1.113 62 S HN 0.211 nan 8.310 nan 0.000 0.512 63 A N 1.335 124.162 122.820 0.011 0.000 2.586 63 A HA 0.847 5.167 4.320 0.000 0.000 0.290 63 A C -1.235 176.354 177.584 0.008 0.000 1.086 63 A CA -0.980 51.060 52.037 0.005 0.000 0.665 63 A CB 0.691 19.696 19.000 0.007 0.000 1.279 63 A HN 1.027 nan 8.150 nan 0.000 0.423 64 I N -1.640 118.930 120.570 0.001 0.000 3.042 64 I HA 0.910 5.080 4.170 0.000 0.000 0.310 64 I C -0.300 175.824 176.117 0.012 0.000 1.117 64 I CA -0.735 60.573 61.300 0.013 0.000 1.003 64 I CB 2.455 40.467 38.000 0.020 0.000 1.228 64 I HN 0.823 nan 8.210 nan 0.000 0.443 65 S N 2.254 117.963 115.700 0.015 0.000 2.526 65 S HA 0.794 5.264 4.470 0.000 0.000 0.293 65 S C -0.938 173.660 174.600 -0.002 0.000 1.092 65 S CA -0.632 57.572 58.200 0.008 0.000 0.980 65 S CB 1.896 65.098 63.200 0.003 0.000 1.048 65 S HN 0.577 nan 8.310 nan 0.000 0.483 66 V N 2.805 122.717 119.914 -0.004 0.000 2.349 66 V HA 0.405 4.525 4.120 0.000 0.000 0.284 66 V C -0.653 175.415 176.094 -0.044 0.000 1.014 66 V CA -0.541 61.727 62.300 -0.052 0.000 0.826 66 V CB 0.556 32.367 31.823 -0.020 0.000 1.009 66 V HN 1.083 nan 8.190 nan 0.000 0.431 67 D N 4.438 124.790 120.400 -0.081 0.000 2.772 67 D HA -0.196 4.444 4.640 0.000 0.000 0.233 67 D C 1.343 177.640 176.300 -0.005 0.000 1.143 67 D CA 1.904 55.882 54.000 -0.037 0.000 0.700 67 D CB -1.101 39.712 40.800 0.021 0.000 1.076 67 D HN 1.314 nan 8.370 nan 0.000 0.430 68 G N -0.168 108.626 108.800 -0.010 0.000 2.284 68 G HA2 -0.372 3.588 3.960 0.000 0.000 0.230 68 G HA3 -0.372 3.588 3.960 0.000 0.000 0.230 68 G C 0.393 175.298 174.900 0.007 0.000 1.021 68 G CA 0.490 45.589 45.100 -0.001 0.000 0.619 68 G HN 0.591 nan 8.290 nan 0.000 0.510 69 K N 1.501 121.912 120.400 0.018 0.000 2.349 69 K HA 0.504 4.824 4.320 0.000 0.000 0.289 69 K C 0.316 176.927 176.600 0.018 0.000 1.064 69 K CA -0.400 55.900 56.287 0.023 0.000 0.947 69 K CB 0.618 33.144 32.500 0.042 0.000 1.007 69 K HN 0.063 nan 8.250 nan 0.000 0.478 70 V N 6.834 126.755 119.914 0.012 0.000 2.530 70 V HA 0.238 4.358 4.120 0.000 0.000 0.282 70 V C 0.283 176.381 176.094 0.008 0.000 1.048 70 V CA -0.329 61.977 62.300 0.009 0.000 0.997 70 V CB 0.916 32.743 31.823 0.007 0.000 0.987 70 V HN 0.678 nan 8.190 nan 0.000 0.477 71 I N 4.476 125.047 120.570 0.002 0.000 2.418 71 I HA 0.373 4.543 4.170 0.000 0.000 0.287 71 I C -0.003 176.105 176.117 -0.015 0.000 1.008 71 I CA -0.944 60.350 61.300 -0.009 0.000 1.104 71 I CB 1.829 39.816 38.000 -0.021 0.000 1.264 71 I HN 0.500 nan 8.210 nan 0.000 0.438 72 K N 5.176 125.575 120.400 -0.001 0.000 2.414 72 K HA 0.330 4.650 4.320 0.000 0.000 0.272 72 K C -1.116 175.485 176.600 0.000 0.000 0.993 72 K CA 0.144 56.438 56.287 0.012 0.000 0.964 72 K CB 0.794 33.319 32.500 0.041 0.000 0.925 72 K HN 0.380 nan 8.250 nan 0.000 0.487 73 V N 5.677 125.593 119.914 0.005 0.000 2.482 73 V HA 0.388 4.508 4.120 0.000 0.000 0.295 73 V C -0.678 175.430 176.094 0.023 0.000 1.026 73 V CA -0.765 61.532 62.300 -0.006 0.000 0.856 73 V CB 1.270 33.074 31.823 -0.030 0.000 1.001 73 V HN 0.700 nan 8.190 nan 0.000 0.424 74 V N 1.855 121.795 119.914 0.044 0.000 3.103 74 V HA 0.935 5.055 4.120 0.000 0.000 0.318 74 V C -0.180 175.933 176.094 0.030 0.000 1.114 74 V CA -0.724 61.594 62.300 0.030 0.000 1.020 74 V CB 2.220 34.051 31.823 0.013 0.000 1.085 74 V HN 0.772 nan 8.190 nan 0.000 0.446 75 S N 1.261 116.967 115.700 0.010 0.000 2.775 75 S HA 0.547 5.017 4.470 0.000 0.000 0.277 75 S C -1.580 173.021 174.600 0.001 0.000 1.156 75 S CA -0.361 57.853 58.200 0.022 0.000 1.081 75 S CB 0.257 63.475 63.200 0.030 0.000 1.054 75 S HN 1.116 nan 8.310 nan 0.000 0.482 76 D N 2.581 122.984 120.400 0.005 0.000 2.871 76 D HA 0.281 4.921 4.640 0.000 0.000 0.209 76 D C 0.543 176.856 176.300 0.023 0.000 1.292 76 D CA -0.429 53.562 54.000 -0.014 0.000 0.869 76 D CB 1.446 42.197 40.800 -0.081 0.000 1.663 76 D HN 0.501 nan 8.370 nan 0.000 0.557 77 R N 1.466 121.994 120.500 0.047 0.000 2.236 77 R HA 0.014 4.354 4.340 0.000 0.000 0.208 77 R C 0.529 176.899 176.300 0.116 0.000 1.036 77 R CA 0.262 56.427 56.100 0.109 0.000 1.001 77 R CB 0.149 30.508 30.300 0.098 0.000 0.896 77 R HN 0.189 nan 8.270 nan 0.000 0.464 78 N N 1.056 119.761 118.700 0.009 0.000 2.485 78 N HA 0.113 4.853 4.740 0.000 0.000 0.243 78 N C -2.156 173.236 175.510 -0.196 0.000 0.987 78 N CA -2.271 50.741 53.050 -0.064 0.000 0.940 78 N CB 1.725 40.178 38.487 -0.055 0.000 1.122 78 N HN -0.199 nan 8.380 nan 0.000 0.509 79 P HA -0.158 nan 4.420 nan 0.000 0.218 79 P C 1.474 178.548 177.300 -0.377 0.000 1.148 79 P CA 0.886 63.704 63.100 -0.471 0.000 0.822 79 P CB 0.216 31.317 31.700 -0.998 0.000 0.784 80 V N -2.491 117.244 119.914 -0.298 0.000 2.568 80 V HA -0.211 3.909 4.120 0.000 0.000 0.253 80 V C 1.343 177.319 176.094 -0.197 0.000 1.072 80 V CA 1.973 64.149 62.300 -0.207 0.000 1.084 80 V CB -1.797 29.941 31.823 -0.142 0.000 0.676 80 V HN 0.126 nan 8.190 nan 0.000 0.469 81 N N 0.232 118.803 118.700 -0.214 0.000 2.336 81 N HA 0.329 5.069 4.740 0.000 0.000 0.189 81 N C 0.107 175.445 175.510 -0.286 0.000 1.113 81 N CA -0.237 52.695 53.050 -0.197 0.000 0.858 81 N CB 0.078 38.479 38.487 -0.144 0.000 0.970 81 N HN 0.448 nan 8.380 nan 0.000 0.471 82 L N 2.132 123.076 121.223 -0.466 0.000 2.397 82 L HA 0.202 4.542 4.340 0.000 0.000 0.271 82 L C -1.507 174.949 176.870 -0.690 0.000 1.148 82 L CA -1.482 52.872 54.840 -0.811 0.000 0.825 82 L CB 0.454 41.576 42.059 -1.562 0.000 1.117 82 L HN -0.093 nan 8.230 nan 0.000 0.456 83 P HA -0.033 nan 4.420 nan 0.000 0.235 83 P C 0.550 177.952 177.300 0.169 0.000 1.725 83 P CA 0.159 63.174 63.100 -0.143 0.000 0.894 83 P CB -0.208 31.454 31.700 -0.063 0.000 1.704 84 W N 0.434 121.745 121.300 0.019 0.000 2.379 84 W HA -0.063 4.597 4.660 0.000 0.000 0.307 84 W C 2.479 179.011 176.519 0.021 0.000 1.200 84 W CA 0.511 57.868 57.345 0.019 0.000 1.297 84 W CB -0.957 28.523 29.460 0.034 0.000 1.140 84 W HN 0.129 nan 8.180 nan 0.000 0.507 85 G N 0.688 109.650 108.800 0.269 0.000 2.421 85 G HA2 -0.268 3.692 3.960 0.000 0.000 0.216 85 G HA3 -0.268 3.692 3.960 0.000 0.000 0.216 85 G C 0.989 175.964 174.900 0.124 0.000 1.171 85 G CA 1.503 46.700 45.100 0.162 0.000 0.775 85 G HN 0.086 nan 8.290 nan 0.000 0.543 86 D N 0.366 120.830 120.400 0.106 0.000 2.182 86 D HA -0.065 4.575 4.640 0.000 0.000 0.201 86 D C 2.438 178.791 176.300 0.089 0.000 0.986 86 D CA 0.853 54.900 54.000 0.077 0.000 0.847 86 D CB -0.161 40.671 40.800 0.052 0.000 0.942 86 D HN 0.344 nan 8.370 nan 0.000 0.467 87 M N -1.276 118.404 119.600 0.134 0.000 2.510 87 M HA 0.152 4.632 4.480 0.000 0.000 0.256 87 M C 1.060 177.407 176.300 0.078 0.000 1.132 87 M CA 0.574 55.943 55.300 0.116 0.000 1.105 87 M CB 0.751 33.456 32.600 0.175 0.000 1.375 87 M HN 0.076 nan 8.290 nan 0.000 0.477 88 G N 1.898 110.751 108.800 0.089 0.000 2.160 88 G HA2 -0.191 3.769 3.960 0.000 0.000 0.244 88 G HA3 -0.191 3.769 3.960 0.000 0.000 0.244 88 G C -0.055 174.855 174.900 0.016 0.000 1.022 88 G CA -0.528 44.605 45.100 0.056 0.000 0.741 88 G HN 0.327 nan 8.290 nan 0.000 0.508 89 I N 1.297 121.876 120.570 0.015 0.000 2.742 89 I HA 0.060 4.230 4.170 0.000 0.000 0.287 89 I C 1.169 177.230 176.117 -0.093 0.000 1.186 89 I CA 0.095 61.329 61.300 -0.110 0.000 1.417 89 I CB 0.489 38.326 38.000 -0.271 0.000 1.377 89 I HN 0.132 nan 8.210 nan 0.000 0.556 90 D N 4.945 125.250 120.400 -0.158 0.000 2.144 90 D HA 0.017 4.657 4.640 0.000 0.000 0.207 90 D C 0.481 176.756 176.300 -0.042 0.000 0.970 90 D CA 1.151 55.069 54.000 -0.137 0.000 0.853 90 D CB 0.371 40.861 40.800 -0.518 0.000 1.007 90 D HN 0.292 nan 8.370 nan 0.000 0.469 91 L N 0.798 121.919 121.223 -0.171 0.000 2.410 91 L HA 0.375 4.715 4.340 0.000 0.000 0.270 91 L C -1.303 175.394 176.870 -0.287 0.000 0.983 91 L CA -0.714 54.043 54.840 -0.139 0.000 0.822 91 L CB 2.353 44.359 42.059 -0.089 0.000 1.285 91 L HN -0.328 nan 8.230 nan 0.000 0.409 92 V N 6.128 125.853 119.914 -0.315 0.000 2.398 92 V HA 0.422 4.542 4.120 0.000 0.000 0.286 92 V C -0.002 175.892 176.094 -0.333 0.000 1.026 92 V CA -0.558 61.463 62.300 -0.465 0.000 0.868 92 V CB 1.592 33.021 31.823 -0.657 0.000 0.982 92 V HN 0.497 nan 8.190 nan 0.000 0.443 93 I N 4.409 124.771 120.570 -0.348 0.000 2.281 93 I HA 0.268 4.438 4.170 0.000 0.000 0.293 93 I C 0.598 176.595 176.117 -0.200 0.000 1.085 93 I CA -0.274 60.828 61.300 -0.331 0.000 1.257 93 I CB 0.723 38.369 38.000 -0.591 0.000 1.430 93 I HN 0.571 nan 8.210 nan 0.000 0.489 94 E N 5.216 125.360 120.200 -0.094 0.000 2.029 94 E HA 0.282 4.632 4.350 0.000 0.000 0.276 94 E C 0.832 177.478 176.600 0.077 0.000 1.163 94 E CA -0.045 56.387 56.400 0.053 0.000 0.909 94 E CB 0.975 30.769 29.700 0.158 0.000 1.046 94 E HN 0.723 nan 8.360 nan 0.000 0.406 95 G N 2.229 111.084 108.800 0.092 0.000 4.144 95 G HA2 -0.035 3.925 3.960 0.000 0.000 0.297 95 G HA3 -0.035 3.925 3.960 0.000 0.000 0.297 95 G C 1.027 175.999 174.900 0.119 0.000 1.090 95 G CA 0.196 45.351 45.100 0.092 0.000 0.870 95 G HN 0.480 nan 8.290 nan 0.000 0.532 96 T N -3.783 110.866 114.554 0.158 0.000 3.054 96 T HA 0.311 4.661 4.350 0.000 0.000 0.259 96 T C 2.097 176.824 174.700 0.045 0.000 1.092 96 T CA 1.151 63.330 62.100 0.132 0.000 1.121 96 T CB 0.137 69.130 68.868 0.210 0.000 0.912 96 T HN 1.221 nan 8.240 nan 0.000 0.489 97 G N 0.774 109.597 108.800 0.039 0.000 2.179 97 G HA2 -0.323 3.637 3.960 0.000 0.000 0.260 97 G HA3 -0.323 3.637 3.960 0.000 0.000 0.260 97 G C 0.918 175.762 174.900 -0.093 0.000 0.977 97 G CA 0.743 45.836 45.100 -0.012 0.000 0.641 97 G HN 1.470 nan 8.290 nan 0.000 0.533 98 V N -3.968 115.822 119.914 -0.207 0.000 3.645 98 V HA 0.678 4.798 4.120 0.000 0.000 0.275 98 V C 0.737 176.447 176.094 -0.640 0.000 1.356 98 V CA 0.363 62.379 62.300 -0.472 0.000 1.051 98 V CB -0.148 31.250 31.823 -0.708 0.000 0.828 98 V HN 0.323 nan 8.190 nan 0.000 0.441 99 F N 1.997 121.978 119.950 0.051 0.000 2.449 99 F HA 0.577 5.104 4.527 0.000 0.000 0.329 99 F C 0.937 176.776 175.800 0.064 0.000 1.245 99 F CA -0.550 57.480 58.000 0.050 0.000 1.193 99 F CB 1.402 40.438 39.000 0.061 0.000 1.425 99 F HN 0.029 nan 8.300 nan 0.000 0.544 100 V N -2.844 117.150 119.914 0.134 0.000 3.578 100 V HA 0.224 4.344 4.120 0.000 0.000 0.290 100 V C 0.269 176.417 176.094 0.090 0.000 1.376 100 V CA -0.041 62.321 62.300 0.104 0.000 1.083 100 V CB -0.558 31.297 31.823 0.054 0.000 0.911 100 V HN 0.331 nan 8.190 nan 0.000 0.433 101 D N -0.524 119.935 120.400 0.098 0.000 2.384 101 D HA 0.327 4.967 4.640 0.000 0.000 0.250 101 D C 1.098 177.450 176.300 0.087 0.000 1.029 101 D CA -0.954 53.091 54.000 0.075 0.000 0.990 101 D CB 1.299 42.133 40.800 0.057 0.000 1.175 101 D HN -0.098 nan 8.370 nan 0.000 0.532 102 R N -0.513 120.025 120.500 0.065 0.000 2.083 102 R HA -0.153 4.187 4.340 0.000 0.000 0.237 102 R C 1.403 177.739 176.300 0.060 0.000 1.137 102 R CA 1.695 57.833 56.100 0.062 0.000 0.951 102 R CB -0.307 30.020 30.300 0.045 0.000 0.851 102 R HN 0.595 nan 8.270 nan 0.000 0.434 103 D N -0.254 120.179 120.400 0.055 0.000 2.144 103 D HA -0.098 4.542 4.640 0.000 0.000 0.199 103 D C 1.724 178.059 176.300 0.058 0.000 0.984 103 D CA 1.513 55.541 54.000 0.047 0.000 0.834 103 D CB -0.148 40.677 40.800 0.043 0.000 0.955 103 D HN 0.284 nan 8.370 nan 0.000 0.465 104 G N 0.485 109.356 108.800 0.117 0.000 2.454 104 G HA2 -0.069 3.891 3.960 0.000 0.000 0.214 104 G HA3 -0.069 3.891 3.960 0.000 0.000 0.214 104 G C 1.780 176.725 174.900 0.076 0.000 1.217 104 G CA 1.344 46.572 45.100 0.213 0.000 0.799 104 G HN 0.386 nan 8.290 nan 0.000 0.538 105 A N 0.841 123.753 122.820 0.153 0.000 1.978 105 A HA 0.124 4.444 4.320 0.000 0.000 0.220 105 A C 2.624 180.261 177.584 0.088 0.000 1.170 105 A CA 2.058 54.193 52.037 0.163 0.000 0.636 105 A CB -1.004 18.115 19.000 0.199 0.000 0.810 105 A HN 0.595 nan 8.150 nan 0.000 0.448 106 G N -0.288 108.543 108.800 0.051 0.000 2.470 106 G HA2 -0.215 3.745 3.960 0.000 0.000 0.220 106 G HA3 -0.215 3.745 3.960 0.000 0.000 0.220 106 G C 1.514 176.407 174.900 -0.012 0.000 1.121 106 G CA 0.973 46.097 45.100 0.040 0.000 0.766 106 G HN 0.628 nan 8.290 nan 0.000 0.553 107 K N -0.270 120.049 120.400 -0.136 0.000 2.280 107 K HA -0.084 4.236 4.320 0.000 0.000 0.202 107 K C 2.031 178.518 176.600 -0.188 0.000 1.047 107 K CA 0.876 57.028 56.287 -0.225 0.000 0.942 107 K CB -0.151 32.099 32.500 -0.417 0.000 0.739 107 K HN 0.346 nan 8.250 nan 0.000 0.457 108 H N 0.557 119.633 119.070 0.010 0.000 2.428 108 H HA 0.008 4.564 4.556 0.000 0.000 0.296 108 H C 2.076 177.525 175.328 0.202 0.000 1.062 108 H CA 0.930 57.086 56.048 0.179 0.000 1.350 108 H CB 0.022 29.919 29.762 0.226 0.000 1.403 108 H HN 0.138 nan 8.280 nan 0.000 0.533 109 L N 0.350 121.706 121.223 0.221 0.000 2.109 109 L HA -0.147 4.193 4.340 0.000 0.000 0.207 109 L C 2.516 179.454 176.870 0.114 0.000 1.086 109 L CA 0.896 55.832 54.840 0.160 0.000 0.760 109 L CB -0.400 41.725 42.059 0.110 0.000 0.910 109 L HN 0.180 nan 8.230 nan 0.000 0.437 110 Q N 0.182 120.020 119.800 0.063 0.000 2.124 110 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 110 Q C 2.264 178.280 176.000 0.027 0.000 0.977 110 Q CA 1.551 57.369 55.803 0.025 0.000 0.850 110 Q CB -0.232 28.494 28.738 -0.020 0.000 0.901 110 Q HN 0.556 nan 8.270 nan 0.000 0.429 111 A N -0.311 122.533 122.820 0.040 0.000 2.206 111 A HA 0.234 4.554 4.320 0.000 0.000 0.211 111 A C 1.499 179.155 177.584 0.120 0.000 1.158 111 A CA 0.998 53.041 52.037 0.010 0.000 0.761 111 A CB -0.110 18.813 19.000 -0.129 0.000 0.801 111 A HN 0.489 nan 8.150 nan 0.000 0.473 112 G N -2.523 106.383 108.800 0.177 0.000 2.192 112 G HA2 0.173 4.133 3.960 0.000 0.000 0.193 112 G HA3 0.173 4.133 3.960 0.000 0.000 0.193 112 G C 0.383 175.425 174.900 0.236 0.000 0.999 112 G CA 0.051 45.265 45.100 0.190 0.000 0.659 112 G HN 1.463 nan 8.290 nan 0.000 0.503 113 A N 0.250 123.255 122.820 0.309 0.000 2.425 113 A HA 0.686 5.006 4.320 0.000 0.000 0.249 113 A C 1.239 178.919 177.584 0.161 0.000 1.084 113 A CA 0.983 53.134 52.037 0.190 0.000 0.781 113 A CB 0.389 19.464 19.000 0.125 0.000 1.019 113 A HN 0.359 nan 8.150 nan 0.000 0.490 114 K N 0.355 120.851 120.400 0.160 0.000 2.186 114 K HA 0.047 4.367 4.320 0.000 0.000 0.202 114 K C 0.642 177.341 176.600 0.165 0.000 1.052 114 K CA 1.061 57.472 56.287 0.207 0.000 0.965 114 K CB 0.147 32.873 32.500 0.376 0.000 0.746 114 K HN 0.644 nan 8.250 nan 0.000 0.457 115 K N 0.341 120.833 120.400 0.154 0.000 2.556 115 K HA 0.342 4.662 4.320 0.000 0.000 0.274 115 K C -1.869 174.762 176.600 0.051 0.000 0.966 115 K CA -0.627 55.723 56.287 0.104 0.000 0.865 115 K CB 2.430 35.013 32.500 0.137 0.000 1.444 115 K HN -0.253 nan 8.250 nan 0.000 0.433 116 V N 3.420 123.366 119.914 0.053 0.000 2.638 116 V HA 0.452 4.572 4.120 0.000 0.000 0.306 116 V C -0.831 175.280 176.094 0.028 0.000 1.052 116 V CA -0.910 61.405 62.300 0.024 0.000 0.885 116 V CB 1.647 33.528 31.823 0.097 0.000 0.999 116 V HN 0.681 nan 8.190 nan 0.000 0.424 117 L N 6.051 127.260 121.223 -0.023 0.000 2.318 117 L HA 0.616 4.956 4.340 0.000 0.000 0.277 117 L C -0.674 176.193 176.870 -0.005 0.000 1.008 117 L CA -0.407 54.422 54.840 -0.019 0.000 0.846 117 L CB 0.839 42.850 42.059 -0.080 0.000 1.220 117 L HN 0.584 nan 8.230 nan 0.000 0.423 118 I N 3.714 124.315 120.570 0.052 0.000 2.416 118 I HA 0.067 4.237 4.170 0.000 0.000 0.288 118 I C 1.194 177.369 176.117 0.097 0.000 1.051 118 I CA -0.141 61.207 61.300 0.080 0.000 1.375 118 I CB 1.479 39.540 38.000 0.102 0.000 1.407 118 I HN 0.597 nan 8.210 nan 0.000 0.516 119 T N 3.186 117.807 114.554 0.112 0.000 3.624 119 T HA 0.617 4.967 4.350 0.000 0.000 0.231 119 T C 0.052 174.896 174.700 0.240 0.000 0.865 119 T CA -0.290 61.951 62.100 0.234 0.000 0.926 119 T CB -0.446 68.552 68.868 0.217 0.000 1.189 119 T HN 0.763 nan 8.240 nan 0.000 0.640 120 A N 0.821 123.750 122.820 0.181 0.000 2.490 120 A HA 0.731 5.051 4.320 0.000 0.000 0.292 120 A C -2.993 174.640 177.584 0.083 0.000 1.047 120 A CA -1.485 50.605 52.037 0.088 0.000 0.632 120 A CB 0.199 19.222 19.000 0.039 0.000 1.323 120 A HN 0.229 nan 8.150 nan 0.000 0.448 121 P HA 0.251 nan 4.420 nan 0.000 0.330 121 P C -0.700 176.620 177.300 0.034 0.000 1.377 121 P CA 0.177 63.298 63.100 0.034 0.000 0.793 121 P CB 0.305 32.012 31.700 0.013 0.000 1.813 122 K N -0.566 119.850 120.400 0.027 0.000 2.468 122 K HA 0.580 4.900 4.320 0.000 0.000 0.252 122 K C 0.178 176.788 176.600 0.017 0.000 0.932 122 K CA -0.020 56.278 56.287 0.017 0.000 0.794 122 K CB 1.520 34.030 32.500 0.018 0.000 1.241 122 K HN 0.789 nan 8.250 nan 0.000 0.428 123 G N 2.434 111.240 108.800 0.009 0.000 2.568 123 G HA2 -0.265 3.695 3.960 0.000 0.000 0.222 123 G HA3 -0.265 3.695 3.960 0.000 0.000 0.222 123 G C -0.754 174.148 174.900 0.003 0.000 1.321 123 G CA -0.135 44.969 45.100 0.008 0.000 0.893 123 G HN 0.585 nan 8.290 nan 0.000 0.569 124 D N 0.912 121.315 120.400 0.005 0.000 2.551 124 D HA 0.478 5.118 4.640 0.000 0.000 0.223 124 D C 0.385 176.688 176.300 0.005 0.000 1.144 124 D CA 0.125 54.125 54.000 0.000 0.000 1.025 124 D CB -0.633 40.168 40.800 0.002 0.000 1.085 124 D HN 0.531 nan 8.370 nan 0.000 0.506 125 I N 3.196 123.764 120.570 -0.003 0.000 2.439 125 I HA 0.284 4.454 4.170 0.000 0.000 0.285 125 I C -2.088 174.006 176.117 -0.038 0.000 1.021 125 I CA -2.443 58.860 61.300 0.005 0.000 1.091 125 I CB 2.131 40.147 38.000 0.025 0.000 1.242 125 I HN 0.059 nan 8.210 nan 0.000 0.439 126 P HA 0.020 nan 4.420 nan 0.000 0.260 126 P C -0.729 176.374 177.300 -0.329 0.000 1.185 126 P CA 0.402 63.386 63.100 -0.193 0.000 0.763 126 P CB 0.318 32.004 31.700 -0.022 0.000 0.776 127 T N 3.834 118.105 114.554 -0.472 0.000 2.824 127 T HA 0.527 4.877 4.350 0.000 0.000 0.280 127 T C -0.711 173.652 174.700 -0.561 0.000 0.995 127 T CA -0.139 61.754 62.100 -0.346 0.000 1.009 127 T CB 0.418 69.189 68.868 -0.163 0.000 0.955 127 T HN 0.129 nan 8.240 nan 0.000 0.452 128 Y N 0.496 120.811 120.300 0.024 0.000 2.524 128 Y HA 0.614 5.164 4.550 0.000 0.000 0.347 128 Y C -0.503 175.393 175.900 -0.007 0.000 1.005 128 Y CA -1.183 56.924 58.100 0.011 0.000 1.025 128 Y CB 1.863 40.326 38.460 0.006 0.000 1.275 128 Y HN 0.306 nan 8.280 nan 0.000 0.460 129 V N 3.408 123.411 119.914 0.147 0.000 2.447 129 V HA 0.280 4.400 4.120 0.000 0.000 0.292 129 V C -0.580 175.543 176.094 0.048 0.000 1.021 129 V CA -1.060 61.279 62.300 0.065 0.000 0.850 129 V CB 1.617 33.457 31.823 0.030 0.000 1.005 129 V HN 0.605 nan 8.190 nan 0.000 0.426 130 V N 5.078 124.999 119.914 0.011 0.000 2.557 130 V HA 0.368 4.488 4.120 0.000 0.000 0.301 130 V C 1.472 177.568 176.094 0.003 0.000 1.026 130 V CA 1.891 64.188 62.300 -0.006 0.000 1.137 130 V CB 0.307 32.105 31.823 -0.041 0.000 0.917 130 V HN 1.311 nan 8.190 nan 0.000 0.484 131 G N 3.430 112.237 108.800 0.012 0.000 2.179 131 G HA2 -0.196 3.764 3.960 0.000 0.000 0.220 131 G HA3 -0.196 3.764 3.960 0.000 0.000 0.220 131 G C 0.262 175.175 174.900 0.022 0.000 0.990 131 G CA 0.179 45.289 45.100 0.017 0.000 0.646 131 G HN 0.685 nan 8.290 nan 0.000 0.517 132 V N -0.049 119.882 119.914 0.028 0.000 3.102 132 V HA 0.263 4.383 4.120 0.000 0.000 0.225 132 V C 1.299 177.422 176.094 0.049 0.000 1.301 132 V CA 1.739 64.056 62.300 0.029 0.000 1.308 132 V CB 0.484 32.315 31.823 0.014 0.000 1.129 132 V HN 0.727 nan 8.190 nan 0.000 0.502 133 N N 0.025 118.776 118.700 0.084 0.000 2.286 133 N HA 0.001 4.741 4.740 0.000 0.000 0.245 133 N C 1.212 176.849 175.510 0.211 0.000 1.363 133 N CA 0.317 53.444 53.050 0.128 0.000 0.822 133 N CB 0.269 38.830 38.487 0.122 0.000 1.345 133 N HN 0.357 nan 8.380 nan 0.000 0.494 134 E N 1.700 121.979 120.200 0.132 0.000 2.265 134 E HA -0.221 4.129 4.350 0.000 0.000 0.196 134 E C 0.759 177.362 176.600 0.005 0.000 0.996 134 E CA 1.143 57.569 56.400 0.043 0.000 0.832 134 E CB -0.170 29.511 29.700 -0.032 0.000 0.756 134 E HN 0.606 nan 8.360 nan 0.000 0.491 135 E N 0.409 120.638 120.200 0.049 0.000 2.409 135 E HA -0.046 4.304 4.350 0.000 0.000 0.198 135 E C 1.731 178.367 176.600 0.059 0.000 1.024 135 E CA 0.715 57.140 56.400 0.042 0.000 0.861 135 E CB -0.140 29.583 29.700 0.038 0.000 0.788 135 E HN 0.505 nan 8.360 nan 0.000 0.521 136 G N 0.238 109.112 108.800 0.122 0.000 2.880 136 G HA2 -0.151 3.809 3.960 0.000 0.000 0.209 136 G HA3 -0.151 3.809 3.960 0.000 0.000 0.209 136 G C 0.163 175.169 174.900 0.178 0.000 1.157 136 G CA -0.375 44.832 45.100 0.178 0.000 0.779 136 G HN 0.186 nan 8.290 nan 0.000 0.539 137 Y N 3.069 123.240 120.300 -0.215 0.000 2.511 137 Y HA 0.392 4.943 4.550 0.000 0.000 0.332 137 Y C 0.419 176.231 175.900 -0.145 0.000 1.177 137 Y CA -0.291 57.536 58.100 -0.456 0.000 1.422 137 Y CB 0.764 38.738 38.460 -0.810 0.000 1.271 137 Y HN 0.031 nan 8.280 nan 0.000 0.550 138 T N 1.528 115.517 114.554 -0.941 0.000 2.893 138 T HA 0.174 4.524 4.350 0.000 0.000 0.293 138 T C 0.414 174.544 174.700 -0.949 0.000 1.027 138 T CA -0.603 61.054 62.100 -0.738 0.000 0.988 138 T CB 1.040 69.733 68.868 -0.291 0.000 1.043 138 T HN 0.887 nan 8.240 nan 0.000 0.461 139 H N 2.188 120.842 119.070 -0.693 0.000 2.518 139 H HA -0.021 4.535 4.556 0.000 0.000 0.294 139 H C 2.051 177.160 175.328 -0.364 0.000 1.083 139 H CA 1.627 57.378 56.048 -0.496 0.000 1.264 139 H CB -0.139 29.392 29.762 -0.385 0.000 1.370 139 H HN 0.802 nan 8.280 nan 0.000 0.560 140 A N 0.026 122.766 122.820 -0.133 0.000 2.066 140 A HA -0.070 4.250 4.320 0.000 0.000 0.218 140 A C 0.665 178.212 177.584 -0.061 0.000 1.157 140 A CA 0.609 52.609 52.037 -0.062 0.000 0.670 140 A CB 0.064 19.027 19.000 -0.063 0.000 0.804 140 A HN 0.393 nan 8.150 nan 0.000 0.453 141 D N 1.131 121.477 120.400 -0.091 0.000 2.389 141 D HA 0.095 4.735 4.640 0.000 0.000 0.263 141 D C 1.421 177.740 176.300 0.031 0.000 1.255 141 D CA 1.074 55.087 54.000 0.023 0.000 0.914 141 D CB 0.992 41.882 40.800 0.150 0.000 1.116 141 D HN 0.469 nan 8.370 nan 0.000 0.502 142 T N -0.062 114.512 114.554 0.033 0.000 3.067 142 T HA 0.093 4.443 4.350 0.000 0.000 0.261 142 T C 1.054 175.797 174.700 0.071 0.000 1.110 142 T CA 0.309 62.431 62.100 0.036 0.000 1.113 142 T CB 0.350 69.242 68.868 0.039 0.000 0.917 142 T HN 0.313 nan 8.240 nan 0.000 0.499 143 I N 2.161 122.786 120.570 0.091 0.000 2.548 143 I HA 0.513 4.683 4.170 0.000 0.000 0.287 143 I C -0.716 175.477 176.117 0.127 0.000 1.103 143 I CA -1.370 59.992 61.300 0.103 0.000 1.049 143 I CB 2.189 40.244 38.000 0.093 0.000 1.232 143 I HN 0.238 nan 8.210 nan 0.000 0.429 144 I N 1.842 122.496 120.570 0.140 0.000 3.108 144 I HA 0.810 4.980 4.170 0.000 0.000 0.312 144 I C -0.573 175.617 176.117 0.123 0.000 1.095 144 I CA -0.636 60.773 61.300 0.180 0.000 1.000 144 I CB 2.311 40.492 38.000 0.301 0.000 1.229 144 I HN 0.495 nan 8.210 nan 0.000 0.454 145 S N 1.392 117.159 115.700 0.113 0.000 2.526 145 S HA 0.395 4.865 4.470 0.000 0.000 0.293 145 S C -0.282 174.381 174.600 0.105 0.000 1.092 145 S CA -0.621 57.632 58.200 0.087 0.000 0.980 145 S CB 1.532 64.763 63.200 0.051 0.000 1.048 145 S HN 0.799 nan 8.310 nan 0.000 0.483 146 N N 2.755 121.526 118.700 0.117 0.000 2.235 146 N HA 0.469 5.209 4.740 0.000 0.000 0.209 146 N C 0.424 176.045 175.510 0.185 0.000 1.122 146 N CA 0.752 53.865 53.050 0.105 0.000 0.845 146 N CB 0.071 38.556 38.487 -0.004 0.000 1.004 146 N HN 1.090 nan 8.380 nan 0.000 0.499 147 A N -0.739 122.178 122.820 0.162 0.000 6.365 147 A HA -0.139 4.181 4.320 0.000 0.000 0.240 147 A C 0.340 178.051 177.584 0.213 0.000 2.238 147 A CA 0.494 52.616 52.037 0.142 0.000 0.699 147 A CB -2.071 16.990 19.000 0.102 0.000 0.959 147 A HN 0.819 nan 8.150 nan 0.000 0.362 148 S N -1.461 114.304 115.700 0.108 0.000 2.745 148 S HA 0.511 4.981 4.470 0.000 0.000 0.292 148 S C 1.574 176.184 174.600 0.017 0.000 1.133 148 S CA 0.398 58.584 58.200 -0.023 0.000 0.998 148 S CB 0.873 64.057 63.200 -0.027 0.000 1.087 148 S HN 2.466 nan 8.310 nan 0.000 0.551 149 C N -0.072 119.148 119.300 -0.133 0.000 2.429 149 C HA 0.001 4.461 4.460 0.000 0.000 0.277 149 C C 2.518 177.555 174.990 0.078 0.000 1.262 149 C CA 1.325 60.407 59.018 0.106 0.000 1.733 149 C CB -2.268 25.591 27.740 0.199 0.000 2.010 149 C HN 0.891 nan 8.230 nan 0.000 0.483 150 T N 1.232 115.829 114.554 0.072 0.000 2.788 150 T HA -0.110 4.240 4.350 0.000 0.000 0.268 150 T C 1.859 176.446 174.700 -0.188 0.000 1.044 150 T CA 2.317 64.333 62.100 -0.140 0.000 1.139 150 T CB -0.652 68.271 68.868 0.091 0.000 0.867 150 T HN 0.713 nan 8.240 nan 0.000 0.454 151 T N 2.072 116.583 114.554 -0.071 0.000 2.788 151 T HA -0.073 4.277 4.350 0.000 0.000 0.268 151 T C 1.908 176.556 174.700 -0.086 0.000 1.044 151 T CA 1.152 63.208 62.100 -0.074 0.000 1.139 151 T CB -0.411 68.446 68.868 -0.018 0.000 0.867 151 T HN 0.373 nan 8.240 nan 0.000 0.454 152 N N -0.124 118.561 118.700 -0.024 0.000 2.459 152 N HA -0.018 4.722 4.740 0.000 0.000 0.181 152 N C 1.832 177.286 175.510 -0.093 0.000 1.046 152 N CA 0.460 53.504 53.050 -0.010 0.000 0.904 152 N CB -0.188 38.366 38.487 0.112 0.000 0.964 152 N HN 0.408 nan 8.380 nan 0.000 0.444 153 C N -0.900 118.254 119.300 -0.244 0.000 2.518 153 C HA 0.266 4.726 4.460 0.000 0.000 0.283 153 C C 2.242 177.104 174.990 -0.213 0.000 1.351 153 C CA -0.140 58.700 59.018 -0.297 0.000 1.745 153 C CB -0.950 26.281 27.740 -0.847 0.000 2.107 153 C HN 0.385 nan 8.230 nan 0.000 0.502 154 L N 2.144 123.164 121.223 -0.339 0.000 2.007 154 L HA 0.229 4.569 4.340 0.000 0.000 0.205 154 L C 2.799 179.252 176.870 -0.695 0.000 1.073 154 L CA 2.461 56.937 54.840 -0.606 0.000 0.744 154 L CB -1.171 40.651 42.059 -0.395 0.000 0.898 154 L HN 0.354 nan 8.230 nan 0.000 0.435 155 A N 0.204 122.809 122.820 -0.357 0.000 1.896 155 A HA -0.240 4.080 4.320 0.000 0.000 0.220 155 A C 0.095 177.556 177.584 -0.206 0.000 1.206 155 A CA 2.609 54.501 52.037 -0.241 0.000 0.647 155 A CB -2.301 16.624 19.000 -0.125 0.000 0.828 155 A HN 0.427 nan 8.150 nan 0.000 0.455 156 P HA -0.203 nan 4.420 nan 0.000 0.215 156 P C 1.467 178.782 177.300 0.025 0.000 1.163 156 P CA 1.858 64.937 63.100 -0.035 0.000 0.894 156 P CB -0.277 31.428 31.700 0.010 0.000 0.791 157 F N -2.444 117.472 119.950 -0.057 0.000 2.512 157 F HA 0.081 4.608 4.527 0.000 0.000 0.296 157 F C 1.666 177.549 175.800 0.138 0.000 1.110 157 F CA 0.370 58.358 58.000 -0.018 0.000 1.446 157 F CB -1.630 37.113 39.000 -0.428 0.000 1.092 157 F HN -0.301 nan 8.300 nan 0.000 0.554 158 V N 1.321 121.038 119.914 -0.328 0.000 2.427 158 V HA -0.248 3.872 4.120 0.000 0.000 0.248 158 V C 2.701 178.802 176.094 0.011 0.000 1.051 158 V CA 2.152 64.356 62.300 -0.160 0.000 1.048 158 V CB -0.677 30.969 31.823 -0.293 0.000 0.666 158 V HN 0.437 nan 8.190 nan 0.000 0.456 159 K N -0.075 120.322 120.400 -0.004 0.000 2.063 159 K HA -0.168 4.152 4.320 0.000 0.000 0.208 159 K C 2.021 178.670 176.600 0.082 0.000 1.048 159 K CA 1.706 58.012 56.287 0.030 0.000 0.928 159 K CB -0.140 32.373 32.500 0.021 0.000 0.713 159 K HN 0.344 nan 8.250 nan 0.000 0.442 160 V N 1.646 121.660 119.914 0.165 0.000 2.307 160 V HA -0.246 3.874 4.120 0.000 0.000 0.245 160 V C 2.336 178.524 176.094 0.156 0.000 1.045 160 V CA 1.558 63.969 62.300 0.185 0.000 1.024 160 V CB -0.377 31.660 31.823 0.356 0.000 0.651 160 V HN 0.315 nan 8.190 nan 0.000 0.449 161 L N 0.074 121.472 121.223 0.291 0.000 2.042 161 L HA -0.230 4.110 4.340 0.000 0.000 0.210 161 L C 2.411 179.402 176.870 0.202 0.000 1.076 161 L CA 2.090 57.121 54.840 0.318 0.000 0.749 161 L CB -0.641 41.639 42.059 0.369 0.000 0.893 161 L HN 0.397 nan 8.230 nan 0.000 0.432 162 D N -0.441 120.032 120.400 0.122 0.000 2.117 162 D HA -0.250 4.390 4.640 0.000 0.000 0.197 162 D C 2.257 178.569 176.300 0.020 0.000 0.987 162 D CA 1.433 55.475 54.000 0.070 0.000 0.829 162 D CB 0.047 40.871 40.800 0.041 0.000 0.961 162 D HN 0.423 nan 8.370 nan 0.000 0.460 163 Q N -0.313 119.481 119.800 -0.010 0.000 2.079 163 Q HA -0.172 4.169 4.340 0.000 0.000 0.200 163 Q C 1.798 177.708 176.000 -0.150 0.000 0.974 163 Q CA 1.165 56.933 55.803 -0.059 0.000 0.840 163 Q CB -0.051 28.658 28.738 -0.048 0.000 0.898 163 Q HN -0.029 nan 8.270 nan 0.000 0.430 164 K N -0.763 119.470 120.400 -0.278 0.000 2.186 164 K HA 0.075 4.395 4.320 0.000 0.000 0.202 164 K C 0.696 176.801 176.600 -0.825 0.000 1.052 164 K CA 1.026 56.921 56.287 -0.653 0.000 0.965 164 K CB 0.313 32.190 32.500 -1.039 0.000 0.746 164 K HN 0.313 nan 8.250 nan 0.000 0.457 165 F N -1.561 118.369 119.950 -0.034 0.000 2.876 165 F HA 0.351 4.878 4.527 0.000 0.000 0.344 165 F C 0.403 176.196 175.800 -0.013 0.000 1.029 165 F CA -0.125 57.857 58.000 -0.031 0.000 1.154 165 F CB 0.695 39.668 39.000 -0.045 0.000 1.040 165 F HN -0.071 nan 8.300 nan 0.000 0.576 166 G N 2.678 111.560 108.800 0.136 0.000 3.414 166 G HA2 -0.247 3.713 3.960 0.000 0.000 0.504 166 G HA3 -0.247 3.713 3.960 0.000 0.000 0.504 166 G C -0.499 174.459 174.900 0.095 0.000 0.936 166 G CA -0.703 44.449 45.100 0.087 0.000 0.748 166 G HN 0.249 nan 8.290 nan 0.000 0.408 167 I N 3.451 124.067 120.570 0.077 0.000 2.379 167 I HA 0.165 4.335 4.170 0.000 0.000 0.290 167 I C 1.852 177.993 176.117 0.040 0.000 1.063 167 I CA -0.577 60.761 61.300 0.062 0.000 1.351 167 I CB 0.653 38.687 38.000 0.056 0.000 1.410 167 I HN 0.502 nan 8.210 nan 0.000 0.505 168 I N 6.096 126.687 120.570 0.035 0.000 2.235 168 I HA -0.071 4.099 4.170 0.000 0.000 0.241 168 I C 0.963 177.090 176.117 0.018 0.000 1.085 168 I CA 1.057 62.371 61.300 0.024 0.000 1.378 168 I CB -0.132 37.881 38.000 0.022 0.000 1.076 168 I HN 0.604 nan 8.210 nan 0.000 0.415 169 K N 0.525 120.936 120.400 0.018 0.000 2.607 169 K HA 0.631 4.951 4.320 0.000 0.000 0.287 169 K C -1.071 175.539 176.600 0.016 0.000 0.996 169 K CA -0.685 55.610 56.287 0.013 0.000 0.876 169 K CB 2.069 34.575 32.500 0.009 0.000 1.496 169 K HN 0.059 nan 8.250 nan 0.000 0.415 170 G N -0.211 108.596 108.800 0.011 0.000 2.576 170 G HA2 0.511 4.471 3.960 0.000 0.000 0.290 170 G HA3 0.511 4.471 3.960 0.000 0.000 0.290 170 G C -1.803 173.102 174.900 0.009 0.000 1.442 170 G CA -0.310 44.799 45.100 0.015 0.000 0.792 170 G HN 0.635 nan 8.290 nan 0.000 0.491 171 T N -0.274 114.288 114.554 0.012 0.000 2.896 171 T HA 0.720 5.070 4.350 0.000 0.000 0.297 171 T C -0.584 174.124 174.700 0.013 0.000 1.108 171 T CA -0.579 61.526 62.100 0.008 0.000 1.004 171 T CB 1.451 70.323 68.868 0.007 0.000 1.159 171 T HN 1.168 nan 8.240 nan 0.000 0.499 172 M N 2.261 121.867 119.600 0.009 0.000 2.484 172 M HA 0.630 5.110 4.480 0.000 0.000 0.289 172 M C -1.923 174.387 176.300 0.016 0.000 1.206 172 M CA -0.399 54.911 55.300 0.016 0.000 0.892 172 M CB 1.970 34.577 32.600 0.011 0.000 1.712 172 M HN 0.563 nan 8.290 nan 0.000 0.462 173 T N 1.940 116.506 114.554 0.021 0.000 2.879 173 T HA 0.477 4.827 4.350 0.000 0.000 0.290 173 T C -0.936 173.787 174.700 0.037 0.000 0.993 173 T CA -0.350 61.764 62.100 0.023 0.000 0.975 173 T CB 1.656 70.530 68.868 0.011 0.000 0.981 173 T HN 0.744 nan 8.240 nan 0.000 0.439 174 T N 2.213 116.808 114.554 0.067 0.000 2.779 174 T HA 0.458 4.808 4.350 0.000 0.000 0.280 174 T C -0.268 174.492 174.700 0.100 0.000 0.987 174 T CA -0.403 61.766 62.100 0.114 0.000 0.966 174 T CB 0.567 69.574 68.868 0.231 0.000 0.933 174 T HN 0.474 nan 8.240 nan 0.000 0.442 175 T N 6.050 120.633 114.554 0.049 0.000 2.794 175 T HA 0.236 4.586 4.350 0.000 0.000 0.304 175 T C -0.478 174.244 174.700 0.036 0.000 0.973 175 T CA -0.352 61.769 62.100 0.034 0.000 0.972 175 T CB -0.358 68.501 68.868 -0.015 0.000 0.952 175 T HN 0.548 nan 8.240 nan 0.000 0.509 176 H N 2.078 121.134 119.070 -0.024 0.000 2.457 176 H HA 0.418 4.974 4.556 0.000 0.000 0.335 176 H C 0.072 175.366 175.328 -0.057 0.000 1.115 176 H CA -0.461 55.554 56.048 -0.055 0.000 1.219 176 H CB 1.392 31.151 29.762 -0.007 0.000 1.471 176 H HN 0.433 nan 8.280 nan 0.000 0.491 177 S N 3.464 119.123 115.700 -0.068 0.000 2.576 177 S HA 0.019 4.489 4.470 0.000 0.000 0.272 177 S C -0.314 174.364 174.600 0.130 0.000 1.352 177 S CA -0.286 57.862 58.200 -0.088 0.000 1.021 177 S CB -0.016 63.023 63.200 -0.269 0.000 0.887 177 S HN 0.494 nan 8.310 nan 0.000 0.542 178 Y N 0.273 120.641 120.300 0.114 0.000 2.330 178 Y HA 0.579 5.129 4.550 0.000 0.000 0.341 178 Y C 0.706 176.662 175.900 0.094 0.000 1.278 178 Y CA -0.885 57.269 58.100 0.089 0.000 1.453 178 Y CB -0.363 38.124 38.460 0.045 0.000 1.342 178 Y HN 0.614 nan 8.280 nan 0.000 0.590 179 T N -3.166 111.579 114.554 0.319 0.000 2.865 179 T HA 0.484 4.834 4.350 0.000 0.000 0.294 179 T C 0.948 175.752 174.700 0.173 0.000 1.119 179 T CA -0.566 61.663 62.100 0.215 0.000 1.007 179 T CB 1.212 70.153 68.868 0.123 0.000 1.225 179 T HN 0.960 nan 8.240 nan 0.000 0.515 180 G N -0.178 108.699 108.800 0.128 0.000 2.516 180 G HA2 -0.177 3.783 3.960 0.000 0.000 0.221 180 G HA3 -0.177 3.783 3.960 0.000 0.000 0.221 180 G C 0.902 175.847 174.900 0.074 0.000 1.107 180 G CA 1.099 46.253 45.100 0.091 0.000 0.747 180 G HN 0.897 nan 8.290 nan 0.000 0.567 181 D N -0.749 119.701 120.400 0.082 0.000 2.347 181 D HA 0.044 4.684 4.640 0.000 0.000 0.215 181 D C 1.460 177.861 176.300 0.170 0.000 0.976 181 D CA 0.210 54.274 54.000 0.107 0.000 0.884 181 D CB 0.128 40.989 40.800 0.102 0.000 0.915 181 D HN 0.363 nan 8.370 nan 0.000 0.526 182 Q N 0.053 119.914 119.800 0.101 0.000 2.212 182 Q HA 0.376 4.716 4.340 0.000 0.000 0.238 182 Q C -0.293 175.733 176.000 0.043 0.000 0.955 182 Q CA -0.812 55.026 55.803 0.057 0.000 0.906 182 Q CB 1.137 29.885 28.738 0.016 0.000 1.215 182 Q HN -0.028 nan 8.270 nan 0.000 0.478 183 R N 1.360 121.871 120.500 0.019 0.000 2.368 183 R HA 0.133 4.473 4.340 0.000 0.000 0.302 183 R C 0.707 176.971 176.300 -0.059 0.000 1.002 183 R CA -0.498 55.603 56.100 0.002 0.000 0.929 183 R CB 0.632 30.947 30.300 0.026 0.000 1.073 183 R HN 0.565 nan 8.270 nan 0.000 0.464 184 L N 2.261 123.445 121.223 -0.066 0.000 2.046 184 L HA 0.061 4.401 4.340 0.000 0.000 0.208 184 L C 0.390 177.212 176.870 -0.079 0.000 1.077 184 L CA 1.924 56.704 54.840 -0.100 0.000 0.747 184 L CB -0.233 41.782 42.059 -0.073 0.000 0.896 184 L HN 0.453 nan 8.230 nan 0.000 0.432 185 L N -0.625 120.570 121.223 -0.047 0.000 2.371 185 L HA 0.293 4.633 4.340 0.000 0.000 0.262 185 L C -0.670 176.186 176.870 -0.024 0.000 1.006 185 L CA -1.280 53.539 54.840 -0.035 0.000 0.818 185 L CB 1.632 43.676 42.059 -0.026 0.000 1.354 185 L HN -0.184 nan 8.230 nan 0.000 0.415 186 D N 2.441 122.829 120.400 -0.020 0.000 2.819 186 D HA 0.265 4.905 4.640 0.000 0.000 0.236 186 D C -0.147 176.151 176.300 -0.003 0.000 1.181 186 D CA 0.828 54.820 54.000 -0.013 0.000 0.855 186 D CB 0.452 41.245 40.800 -0.012 0.000 1.146 186 D HN 0.619 nan 8.370 nan 0.000 0.540 187 A N 1.929 124.755 122.820 0.009 0.000 2.593 187 A HA 0.672 4.992 4.320 0.000 0.000 0.290 187 A C 0.289 177.899 177.584 0.043 0.000 1.126 187 A CA -0.483 51.566 52.037 0.019 0.000 0.695 187 A CB 1.032 20.042 19.000 0.017 0.000 1.290 187 A HN 0.455 nan 8.150 nan 0.000 0.414 191 R N 1.121 121.774 120.500 0.255 0.000 2.148 191 R HA -0.039 4.301 4.340 0.000 0.000 0.227 191 R C -0.011 176.403 176.300 0.190 0.000 1.103 191 R CA 0.828 57.027 56.100 0.165 0.000 0.983 191 R CB -0.014 30.328 30.300 0.069 0.000 0.874 191 R HN 0.287 nan 8.270 nan 0.000 0.451 192 D N 1.611 122.207 120.400 0.325 0.000 2.411 192 D HA 0.114 4.754 4.640 0.000 0.000 0.225 192 D C 1.213 177.464 176.300 -0.082 0.000 1.156 192 D CA -0.261 53.751 54.000 0.021 0.000 0.874 192 D CB 0.974 41.700 40.800 -0.124 0.000 1.034 192 D HN 0.061 nan 8.370 nan 0.000 0.502 193 L N 3.323 124.528 121.223 -0.030 0.000 2.263 193 L HA -0.173 4.167 4.340 0.000 0.000 0.216 193 L C 2.369 179.195 176.870 -0.073 0.000 1.111 193 L CA 0.916 55.735 54.840 -0.034 0.000 0.773 193 L CB -0.141 41.909 42.059 -0.014 0.000 0.906 193 L HN 0.315 nan 8.230 nan 0.000 0.439 194 R N -0.209 120.229 120.500 -0.102 0.000 2.080 194 R HA 0.008 4.348 4.340 0.000 0.000 0.222 194 R C 2.102 178.309 176.300 -0.154 0.000 1.107 194 R CA 0.473 56.513 56.100 -0.100 0.000 0.980 194 R CB -0.171 30.082 30.300 -0.079 0.000 0.879 194 R HN 0.323 nan 8.270 nan 0.000 0.439 195 R N 0.741 121.071 120.500 -0.283 0.000 2.339 195 R HA 0.076 4.416 4.340 0.000 0.000 0.199 195 R C 1.803 177.890 176.300 -0.355 0.000 1.018 195 R CA 0.622 56.487 56.100 -0.392 0.000 1.036 195 R CB 0.027 29.893 30.300 -0.723 0.000 0.899 195 R HN 0.170 nan 8.270 nan 0.000 0.473 196 A N 1.094 123.774 122.820 -0.233 0.000 2.016 196 A HA 0.003 4.323 4.320 0.000 0.000 0.217 196 A C 0.710 178.269 177.584 -0.041 0.000 1.162 196 A CA 0.405 52.409 52.037 -0.055 0.000 0.662 196 A CB 0.131 19.132 19.000 0.002 0.000 0.812 196 A HN 0.017 nan 8.150 nan 0.000 0.450 197 R N 0.267 120.730 120.500 -0.062 0.000 2.490 197 R HA 0.417 4.757 4.340 0.000 0.000 0.280 197 R C 0.319 176.590 176.300 -0.049 0.000 1.077 197 R CA 0.221 56.294 56.100 -0.045 0.000 1.065 197 R CB -0.362 29.913 30.300 -0.041 0.000 1.003 197 R HN 0.257 nan 8.270 nan 0.000 0.470 198 A N 2.294 125.088 122.820 -0.044 0.000 2.567 198 A HA 0.057 4.377 4.320 0.000 0.000 0.263 198 A C 1.469 179.010 177.584 -0.072 0.000 1.030 198 A CA 0.858 52.860 52.037 -0.058 0.000 0.833 198 A CB -0.268 18.704 19.000 -0.046 0.000 0.924 198 A HN 0.857 nan 8.150 nan 0.000 0.518 199 A N 2.257 125.007 122.820 -0.117 0.000 1.969 199 A HA -0.098 4.222 4.320 0.000 0.000 0.218 199 A C 1.863 179.371 177.584 -0.126 0.000 1.169 199 A CA 1.863 53.819 52.037 -0.135 0.000 0.635 199 A CB -0.599 18.264 19.000 -0.230 0.000 0.810 199 A HN 0.973 nan 8.150 nan 0.000 0.445 200 C N -0.711 118.479 119.300 -0.183 0.000 2.626 200 C HA 0.345 4.805 4.460 0.000 0.000 0.266 200 C C 1.888 176.877 174.990 -0.002 0.000 1.317 200 C CA 0.031 59.007 59.018 -0.070 0.000 1.716 200 C CB -1.451 26.224 27.740 -0.108 0.000 1.819 200 C HN 0.575 nan 8.230 nan 0.000 0.578 201 L N 0.032 121.245 121.223 -0.017 0.000 2.638 201 L HA 0.227 4.567 4.340 0.000 0.000 0.232 201 L C -0.048 176.827 176.870 0.009 0.000 1.099 201 L CA 0.524 55.363 54.840 -0.002 0.000 0.883 201 L CB -0.248 41.803 42.059 -0.014 0.000 1.136 201 L HN 0.325 nan 8.230 nan 0.000 0.492 202 N N -0.536 118.172 118.700 0.012 0.000 2.380 202 N HA 0.519 5.259 4.740 0.000 0.000 0.290 202 N C -1.025 174.504 175.510 0.032 0.000 1.236 202 N CA -0.605 52.455 53.050 0.016 0.000 0.780 202 N CB 2.380 40.867 38.487 0.000 0.000 1.438 202 N HN -0.094 nan 8.380 nan 0.000 0.491 203 I N 1.484 122.068 120.570 0.024 0.000 2.312 203 I HA 0.273 4.443 4.170 0.000 0.000 0.290 203 I C -0.833 175.293 176.117 0.015 0.000 1.008 203 I CA -0.693 60.624 61.300 0.029 0.000 1.226 203 I CB 0.919 38.933 38.000 0.024 0.000 1.371 203 I HN 0.135 nan 8.210 nan 0.000 0.468 204 V N 9.023 128.947 119.914 0.016 0.000 2.313 204 V HA 0.303 4.423 4.120 0.000 0.000 0.278 204 V C -2.281 173.806 176.094 -0.011 0.000 1.017 204 V CA -1.801 60.496 62.300 -0.006 0.000 0.823 204 V CB 1.069 32.881 31.823 -0.017 0.000 1.010 204 V HN 0.543 nan 8.190 nan 0.000 0.443 205 P HA 0.456 nan 4.420 nan 0.000 0.275 205 P C 0.046 177.327 177.300 -0.032 0.000 1.227 205 P CA 0.422 63.513 63.100 -0.016 0.000 0.781 205 P CB 1.295 32.988 31.700 -0.013 0.000 0.906 206 T N 0.339 114.874 114.554 -0.032 0.000 2.644 206 T HA 0.443 4.793 4.350 0.000 0.000 0.288 206 T C -1.342 173.338 174.700 -0.034 0.000 1.332 206 T CA -0.390 61.682 62.100 -0.045 0.000 1.077 206 T CB 0.145 68.971 68.868 -0.070 0.000 1.799 206 T HN 0.191 nan 8.240 nan 0.000 0.451 207 S N 0.821 116.497 115.700 -0.040 0.000 2.566 207 S HA 0.534 5.004 4.470 0.000 0.000 0.324 207 S C -0.619 173.959 174.600 -0.037 0.000 1.081 207 S CA -0.185 57.993 58.200 -0.036 0.000 1.105 207 S CB 0.950 64.130 63.200 -0.033 0.000 0.981 207 S HN 0.596 nan 8.310 nan 0.000 0.464 208 T N 4.423 118.964 114.554 -0.021 0.000 3.326 208 T HA 0.393 4.743 4.350 0.000 0.000 0.274 208 T C 1.521 176.213 174.700 -0.013 0.000 1.608 208 T CA 0.240 62.333 62.100 -0.013 0.000 1.433 208 T CB -0.870 68.001 68.868 0.006 0.000 1.034 208 T HN 1.080 nan 8.240 nan 0.000 0.694 209 G N 1.578 110.367 108.800 -0.017 0.000 4.736 209 G HA2 -0.363 3.597 3.960 0.000 0.000 0.262 209 G HA3 -0.363 3.597 3.960 0.000 0.000 0.262 209 G C 1.042 175.934 174.900 -0.013 0.000 1.025 209 G CA 1.514 46.605 45.100 -0.015 0.000 0.557 209 G HN 0.781 nan 8.290 nan 0.000 0.866 210 A N -1.101 121.710 122.820 -0.016 0.000 1.933 210 A HA 0.703 5.024 4.320 0.000 0.000 0.198 210 A C 2.510 180.074 177.584 -0.033 0.000 1.617 210 A CA 1.440 53.459 52.037 -0.030 0.000 1.039 210 A CB -0.800 18.172 19.000 -0.047 0.000 1.066 210 A HN 1.463 nan 8.150 nan 0.000 0.484 211 A N 0.025 122.829 122.820 -0.026 0.000 2.117 211 A HA -0.384 3.936 4.320 0.000 0.000 0.230 211 A C 1.795 179.364 177.584 -0.025 0.000 1.512 211 A CA 2.809 54.833 52.037 -0.023 0.000 0.722 211 A CB -0.438 18.553 19.000 -0.015 0.000 0.832 211 A HN 0.401 nan 8.150 nan 0.000 0.546 212 K N -2.595 117.789 120.400 -0.026 0.000 2.380 212 K HA 0.460 4.780 4.320 0.000 0.000 0.200 212 K C 2.050 178.629 176.600 -0.033 0.000 1.201 212 K CA 0.999 57.270 56.287 -0.026 0.000 0.916 212 K CB -1.300 31.188 32.500 -0.021 0.000 1.187 212 K HN 0.446 nan 8.250 nan 0.000 0.498 213 A N 1.549 124.349 122.820 -0.033 0.000 2.139 213 A HA -0.118 4.203 4.320 0.000 0.000 0.221 213 A C 2.139 179.696 177.584 -0.045 0.000 1.159 213 A CA 1.499 53.515 52.037 -0.035 0.000 0.662 213 A CB -0.791 18.193 19.000 -0.026 0.000 0.796 213 A HN 0.029 nan 8.150 nan 0.000 0.463 214 V N -0.673 119.209 119.914 -0.054 0.000 2.453 214 V HA -0.190 3.930 4.120 0.000 0.000 0.247 214 V C 2.939 179.001 176.094 -0.053 0.000 1.048 214 V CA 1.696 63.956 62.300 -0.067 0.000 1.049 214 V CB -0.909 30.860 31.823 -0.090 0.000 0.672 214 V HN 0.610 nan 8.190 nan 0.000 0.457 215 A N -0.579 122.215 122.820 -0.043 0.000 2.067 215 A HA -0.066 4.254 4.320 0.000 0.000 0.219 215 A C 2.181 179.744 177.584 -0.035 0.000 1.158 215 A CA 1.220 53.237 52.037 -0.034 0.000 0.661 215 A CB -0.392 18.591 19.000 -0.028 0.000 0.801 215 A HN 0.507 nan 8.150 nan 0.000 0.452 216 L N -0.294 120.904 121.223 -0.042 0.000 2.056 216 L HA -0.123 4.217 4.340 0.000 0.000 0.207 216 L C 2.440 179.276 176.870 -0.056 0.000 1.078 216 L CA 1.586 56.395 54.840 -0.052 0.000 0.749 216 L CB -0.263 41.758 42.059 -0.062 0.000 0.901 216 L HN 0.453 nan 8.230 nan 0.000 0.433 217 V N -3.870 116.015 119.914 -0.048 0.000 3.506 217 V HA 0.129 4.249 4.120 0.000 0.000 0.263 217 V C 0.875 176.959 176.094 -0.017 0.000 1.203 217 V CA 0.215 62.495 62.300 -0.032 0.000 1.133 217 V CB 0.068 31.878 31.823 -0.022 0.000 0.802 217 V HN 0.203 nan 8.190 nan 0.000 0.459 218 L N 0.825 122.033 121.223 -0.025 0.000 2.480 218 L HA 0.424 4.764 4.340 0.000 0.000 0.253 218 L C -1.962 174.897 176.870 -0.018 0.000 1.324 218 L CA -1.331 53.498 54.840 -0.019 0.000 0.916 218 L CB 1.892 43.934 42.059 -0.028 0.000 1.160 218 L HN 0.024 nan 8.230 nan 0.000 0.503 219 P HA -0.195 nan 4.420 nan 0.000 0.218 219 P C 1.265 178.559 177.300 -0.010 0.000 1.146 219 P CA 1.207 64.299 63.100 -0.013 0.000 0.820 219 P CB 0.233 31.928 31.700 -0.009 0.000 0.778 220 N N -0.985 117.711 118.700 -0.007 0.000 2.381 220 N HA -0.100 4.640 4.740 0.000 0.000 0.182 220 N C 1.185 176.693 175.510 -0.004 0.000 1.025 220 N CA 0.843 53.891 53.050 -0.003 0.000 0.888 220 N CB -0.607 37.880 38.487 -0.000 0.000 0.965 220 N HN -0.020 nan 8.380 nan 0.000 0.438 221 L N 0.054 121.271 121.223 -0.009 0.000 2.592 221 L HA 0.169 4.509 4.340 0.000 0.000 0.227 221 L C 0.489 177.351 176.870 -0.013 0.000 1.127 221 L CA 0.168 55.001 54.840 -0.011 0.000 0.884 221 L CB -1.234 40.812 42.059 -0.021 0.000 1.065 221 L HN 0.103 nan 8.230 nan 0.000 0.457 222 K N 1.003 121.395 120.400 -0.012 0.000 2.511 222 K HA 0.173 4.493 4.320 0.000 0.000 0.280 222 K C 1.330 177.924 176.600 -0.009 0.000 1.008 222 K CA 1.077 57.356 56.287 -0.013 0.000 1.050 222 K CB -0.019 32.474 32.500 -0.011 0.000 0.889 222 K HN 0.312 nan 8.250 nan 0.000 0.484 223 G N 3.654 112.448 108.800 -0.010 0.000 2.175 223 G HA2 -0.360 3.600 3.960 0.000 0.000 0.265 223 G HA3 -0.360 3.600 3.960 0.000 0.000 0.265 223 G C 0.658 175.555 174.900 -0.006 0.000 0.979 223 G CA 0.981 46.076 45.100 -0.008 0.000 0.663 223 G HN 0.688 nan 8.290 nan 0.000 0.533 224 K N -0.985 119.411 120.400 -0.006 0.000 2.352 224 K HA 0.431 4.751 4.320 0.000 0.000 0.194 224 K C 0.920 177.517 176.600 -0.004 0.000 1.038 224 K CA 0.279 56.565 56.287 -0.003 0.000 1.023 224 K CB 0.388 32.888 32.500 -0.000 0.000 0.840 224 K HN 0.410 nan 8.250 nan 0.000 0.519 225 L N 0.150 121.367 121.223 -0.010 0.000 2.333 225 L HA 0.445 4.785 4.340 0.000 0.000 0.263 225 L C -0.641 176.221 176.870 -0.013 0.000 1.014 225 L CA -1.162 53.670 54.840 -0.013 0.000 0.820 225 L CB 1.742 43.786 42.059 -0.024 0.000 1.352 225 L HN -0.077 nan 8.230 nan 0.000 0.421 226 N N -0.615 118.078 118.700 -0.011 0.000 3.046 226 N HA 0.809 5.549 4.740 0.000 0.000 0.243 226 N C -1.199 174.307 175.510 -0.007 0.000 1.452 226 N CA 0.198 53.243 53.050 -0.009 0.000 0.882 226 N CB 2.502 40.985 38.487 -0.006 0.000 1.425 226 N HN 0.859 nan 8.380 nan 0.000 0.517 227 G N -0.506 108.291 108.800 -0.005 0.000 2.342 227 G HA2 0.547 4.507 3.960 0.000 0.000 0.297 227 G HA3 0.547 4.507 3.960 0.000 0.000 0.297 227 G C -1.807 173.093 174.900 -0.000 0.000 1.313 227 G CA -0.047 45.053 45.100 -0.001 0.000 0.830 227 G HN 0.841 nan 8.290 nan 0.000 0.506 228 I N -2.975 117.598 120.570 0.005 0.000 3.352 228 I HA 0.988 5.158 4.170 0.000 0.000 0.316 228 I C -0.163 175.962 176.117 0.014 0.000 1.214 228 I CA -1.647 59.655 61.300 0.003 0.000 0.934 228 I CB 1.567 39.567 38.000 0.000 0.000 1.310 228 I HN 1.386 nan 8.210 nan 0.000 0.475 229 A N 2.092 124.917 122.820 0.008 0.000 2.374 229 A HA 0.922 5.242 4.320 0.000 0.000 0.317 229 A C -1.214 176.380 177.584 0.017 0.000 1.094 229 A CA -0.598 51.453 52.037 0.022 0.000 0.765 229 A CB 1.254 20.253 19.000 -0.003 0.000 1.268 229 A HN 0.746 nan 8.150 nan 0.000 0.438 230 L N 3.290 124.536 121.223 0.040 0.000 2.353 230 L HA 0.392 4.732 4.340 0.000 0.000 0.270 230 L C -0.190 176.716 176.870 0.060 0.000 1.003 230 L CA -0.835 54.025 54.840 0.034 0.000 0.862 230 L CB 1.129 43.206 42.059 0.029 0.000 1.221 230 L HN 0.632 nan 8.230 nan 0.000 0.430 231 R N 2.624 123.154 120.500 0.050 0.000 2.442 231 R HA 0.421 4.761 4.340 0.000 0.000 0.291 231 R C -0.274 176.084 176.300 0.096 0.000 1.069 231 R CA -0.204 55.949 56.100 0.088 0.000 1.022 231 R CB 1.277 31.614 30.300 0.062 0.000 0.976 231 R HN 0.445 nan 8.270 nan 0.000 0.443 232 V N 0.549 120.534 119.914 0.119 0.000 3.074 232 V HA 0.535 4.655 4.120 0.000 0.000 0.314 232 V C -2.361 173.841 176.094 0.180 0.000 1.117 232 V CA -2.717 59.651 62.300 0.114 0.000 1.014 232 V CB 2.330 34.198 31.823 0.074 0.000 1.057 232 V HN 0.444 nan 8.190 nan 0.000 0.438 233 P HA 0.163 nan 4.420 nan 0.000 0.246 233 P C -0.148 177.267 177.300 0.191 0.000 1.675 233 P CA 0.588 63.869 63.100 0.302 0.000 0.908 233 P CB -0.885 30.928 31.700 0.189 0.000 1.890 234 T N -3.585 110.940 114.554 -0.048 0.000 2.876 234 T HA 0.413 4.763 4.350 0.000 0.000 0.289 234 T C -2.180 172.090 174.700 -0.717 0.000 1.014 234 T CA -2.513 59.461 62.100 -0.209 0.000 0.986 234 T CB 2.459 71.254 68.868 -0.121 0.000 1.021 234 T HN -0.161 nan 8.240 nan 0.000 0.458 235 P HA 0.075 nan 4.420 nan 0.000 0.229 235 P C -0.019 177.044 177.300 -0.394 0.000 1.160 235 P CA 0.586 63.255 63.100 -0.719 0.000 0.777 235 P CB 0.102 31.672 31.700 -0.217 0.000 0.814 236 N N -1.593 116.939 118.700 -0.281 0.000 3.049 236 N HA 0.304 5.044 4.740 0.000 0.000 0.244 236 N C -1.982 173.432 175.510 -0.161 0.000 1.203 236 N CA -0.318 52.623 53.050 -0.182 0.000 0.945 236 N CB 1.085 39.512 38.487 -0.101 0.000 1.616 236 N HN -0.269 nan 8.380 nan 0.000 0.505 237 V N 0.552 120.356 119.914 -0.184 0.000 3.207 237 V HA -0.068 4.052 4.120 0.000 0.000 0.463 237 V C -0.554 175.372 176.094 -0.279 0.000 0.682 237 V CA 0.183 62.384 62.300 -0.166 0.000 2.002 237 V CB -1.322 30.484 31.823 -0.028 0.000 2.468 237 V HN 0.815 nan 8.190 nan 0.000 0.496 238 S N 2.347 117.707 115.700 -0.567 0.000 2.810 238 S HA 0.952 5.422 4.470 0.000 0.000 0.315 238 S C -0.502 173.835 174.600 -0.437 0.000 1.138 238 S CA -0.300 57.498 58.200 -0.670 0.000 0.889 238 S CB 2.536 64.974 63.200 -1.270 0.000 1.236 238 S HN 1.748 nan 8.310 nan 0.000 0.548 239 V N 1.590 121.349 119.914 -0.258 0.000 2.817 239 V HA 0.601 4.721 4.120 0.000 0.000 0.303 239 V C -1.654 174.439 176.094 -0.002 0.000 1.151 239 V CA -0.611 61.561 62.300 -0.213 0.000 0.929 239 V CB 1.719 33.062 31.823 -0.799 0.000 1.030 239 V HN 0.764 nan 8.190 nan 0.000 0.427 240 V N 3.088 123.044 119.914 0.070 0.000 2.532 240 V HA 0.698 4.818 4.120 0.000 0.000 0.295 240 V C -0.483 175.588 176.094 -0.039 0.000 1.041 240 V CA -0.502 61.836 62.300 0.063 0.000 0.926 240 V CB 1.684 33.561 31.823 0.091 0.000 0.992 240 V HN 0.905 nan 8.190 nan 0.000 0.457 241 D N 3.484 123.875 120.400 -0.015 0.000 2.453 241 D HA 0.468 5.108 4.640 0.000 0.000 0.238 241 D C -1.071 175.247 176.300 0.029 0.000 1.088 241 D CA -0.289 53.693 54.000 -0.031 0.000 0.854 241 D CB 1.575 42.345 40.800 -0.050 0.000 1.076 241 D HN 0.590 nan 8.370 nan 0.000 0.533 242 L N 4.486 125.754 121.223 0.075 0.000 2.296 242 L HA 0.618 4.958 4.340 0.000 0.000 0.286 242 L C -1.466 175.455 176.870 0.085 0.000 1.023 242 L CA -0.568 54.341 54.840 0.115 0.000 0.812 242 L CB 1.719 43.935 42.059 0.262 0.000 1.223 242 L HN 0.192 nan 8.230 nan 0.000 0.421 243 V N 5.824 125.772 119.914 0.057 0.000 2.487 243 V HA 0.742 4.862 4.120 0.000 0.000 0.298 243 V C -0.621 175.498 176.094 0.042 0.000 1.028 243 V CA -0.465 61.858 62.300 0.040 0.000 0.860 243 V CB 1.841 33.675 31.823 0.019 0.000 0.991 243 V HN 0.684 nan 8.190 nan 0.000 0.427 244 V N 2.125 122.063 119.914 0.041 0.000 2.888 244 V HA 0.645 4.765 4.120 0.000 0.000 0.309 244 V C -0.770 175.335 176.094 0.019 0.000 1.114 244 V CA -0.831 61.491 62.300 0.037 0.000 0.940 244 V CB 1.788 33.648 31.823 0.062 0.000 1.021 244 V HN 0.893 nan 8.190 nan 0.000 0.426 245 Q N 2.377 122.187 119.800 0.016 0.000 2.274 245 Q HA 0.708 5.048 4.340 0.000 0.000 0.256 245 Q C -0.596 175.415 176.000 0.019 0.000 0.927 245 Q CA -0.599 55.209 55.803 0.008 0.000 0.939 245 Q CB 1.898 30.642 28.738 0.009 0.000 1.201 245 Q HN 1.201 nan 8.270 nan 0.000 0.426 246 V N 1.049 120.970 119.914 0.011 0.000 2.881 246 V HA 0.469 4.589 4.120 0.000 0.000 0.316 246 V C 0.786 176.907 176.094 0.045 0.000 1.070 246 V CA 0.053 62.378 62.300 0.042 0.000 0.976 246 V CB 1.499 33.343 31.823 0.036 0.000 1.038 246 V HN 0.940 nan 8.190 nan 0.000 0.446 247 S N 0.560 116.301 115.700 0.069 0.000 2.446 247 S HA 0.008 4.478 4.470 0.000 0.000 0.225 247 S C 0.881 175.522 174.600 0.069 0.000 1.016 247 S CA 0.764 58.998 58.200 0.057 0.000 0.943 247 S CB -0.302 62.930 63.200 0.052 0.000 0.786 247 S HN 0.923 nan 8.310 nan 0.000 0.508 248 K N 2.252 122.720 120.400 0.113 0.000 2.253 248 K HA 0.285 4.605 4.320 0.000 0.000 0.277 248 K C -0.906 175.755 176.600 0.100 0.000 1.053 248 K CA -0.587 55.782 56.287 0.135 0.000 0.892 248 K CB 0.598 33.233 32.500 0.226 0.000 1.102 248 K HN 0.040 nan 8.250 nan 0.000 0.469 249 K N 2.119 122.560 120.400 0.068 0.000 2.518 249 K HA -0.014 4.306 4.320 0.000 0.000 0.276 249 K C 0.105 176.731 176.600 0.044 0.000 0.974 249 K CA 0.619 56.930 56.287 0.041 0.000 0.986 249 K CB 0.870 33.403 32.500 0.056 0.000 0.901 249 K HN 0.707 nan 8.250 nan 0.000 0.497 250 T N 0.973 115.520 114.554 -0.012 0.000 2.653 250 T HA 0.636 4.986 4.350 0.000 0.000 0.306 250 T C -1.984 172.766 174.700 0.084 0.000 1.426 250 T CA -0.862 61.202 62.100 -0.061 0.000 1.008 250 T CB 0.514 69.060 68.868 -0.538 0.000 1.692 250 T HN 0.434 nan 8.240 nan 0.000 0.483 251 F N -0.692 119.171 119.950 -0.145 0.000 2.643 251 F HA 0.878 5.405 4.527 0.000 0.000 0.314 251 F C 1.057 176.786 175.800 -0.118 0.000 1.096 251 F CA -0.724 57.213 58.000 -0.105 0.000 0.953 251 F CB 0.350 39.317 39.000 -0.054 0.000 1.345 251 F HN 0.651 nan 8.300 nan 0.000 0.468 252 A N 0.545 123.411 122.820 0.077 0.000 1.869 252 A HA -0.206 4.114 4.320 0.000 0.000 0.218 252 A C 1.789 179.342 177.584 -0.050 0.000 1.203 252 A CA 2.502 54.533 52.037 -0.010 0.000 0.638 252 A CB -1.103 17.927 19.000 0.050 0.000 0.831 252 A HN 0.914 nan 8.150 nan 0.000 0.450 253 E N -0.523 119.732 120.200 0.092 0.000 2.118 253 E HA -0.188 4.162 4.350 0.000 0.000 0.195 253 E C 1.946 178.456 176.600 -0.151 0.000 0.992 253 E CA 1.394 57.827 56.400 0.055 0.000 0.804 253 E CB -0.211 29.628 29.700 0.233 0.000 0.741 253 E HN 0.846 nan 8.360 nan 0.000 0.458 254 E N 0.283 120.141 120.200 -0.571 0.000 2.072 254 E HA -0.147 4.203 4.350 0.000 0.000 0.191 254 E C 1.924 178.337 176.600 -0.311 0.000 0.985 254 E CA 1.002 57.041 56.400 -0.603 0.000 0.801 254 E CB 0.150 29.130 29.700 -1.200 0.000 0.750 254 E HN 0.095 nan 8.360 nan 0.000 0.452 255 V N 1.647 121.338 119.914 -0.372 0.000 2.295 255 V HA -0.307 3.813 4.120 0.000 0.000 0.246 255 V C 1.927 177.763 176.094 -0.430 0.000 1.049 255 V CA 2.286 64.361 62.300 -0.376 0.000 1.024 255 V CB -0.781 30.788 31.823 -0.423 0.000 0.648 255 V HN 0.359 nan 8.190 nan 0.000 0.447 256 N N 0.103 118.688 118.700 -0.192 0.000 2.104 256 N HA -0.190 4.550 4.740 0.000 0.000 0.190 256 N C 1.926 177.428 175.510 -0.013 0.000 1.024 256 N CA 1.224 54.270 53.050 -0.007 0.000 0.853 256 N CB -0.297 38.221 38.487 0.051 0.000 1.008 256 N HN 0.505 nan 8.380 nan 0.000 0.424 257 A N 1.243 124.026 122.820 -0.063 0.000 1.902 257 A HA -0.059 4.261 4.320 0.000 0.000 0.217 257 A C 2.341 179.899 177.584 -0.044 0.000 1.181 257 A CA 1.714 53.733 52.037 -0.030 0.000 0.623 257 A CB -0.890 18.084 19.000 -0.043 0.000 0.818 257 A HN 0.356 nan 8.150 nan 0.000 0.443 258 A N -1.138 121.604 122.820 -0.129 0.000 1.940 258 A HA -0.025 4.295 4.320 0.000 0.000 0.219 258 A C 1.882 179.438 177.584 -0.046 0.000 1.176 258 A CA 1.678 53.627 52.037 -0.147 0.000 0.631 258 A CB -0.702 18.157 19.000 -0.235 0.000 0.814 258 A HN 0.457 nan 8.150 nan 0.000 0.446 259 F N -0.120 119.858 119.950 0.047 0.000 2.206 259 F HA -0.009 4.519 4.527 0.000 0.000 0.298 259 F C 2.500 178.321 175.800 0.034 0.000 1.090 259 F CA 0.952 58.978 58.000 0.043 0.000 1.323 259 F CB -0.600 38.411 39.000 0.020 0.000 1.028 259 F HN 0.144 nan 8.300 nan 0.000 0.492 260 R N 0.370 120.991 120.500 0.201 0.000 2.081 260 R HA -0.149 4.191 4.340 0.000 0.000 0.235 260 R C 2.001 178.357 176.300 0.093 0.000 1.131 260 R CA 1.504 57.680 56.100 0.128 0.000 0.960 260 R CB -0.609 29.746 30.300 0.092 0.000 0.856 260 R HN 0.366 nan 8.270 nan 0.000 0.436 261 E N 0.515 120.757 120.200 0.070 0.000 2.033 261 E HA -0.182 4.168 4.350 0.000 0.000 0.199 261 E C 2.151 178.786 176.600 0.059 0.000 1.011 261 E CA 1.798 58.225 56.400 0.045 0.000 0.815 261 E CB -0.059 29.650 29.700 0.015 0.000 0.755 261 E HN 0.170 nan 8.360 nan 0.000 0.451 262 S N 0.380 116.130 115.700 0.084 0.000 2.383 262 S HA -0.192 4.278 4.470 0.000 0.000 0.229 262 S C 2.040 176.693 174.600 0.089 0.000 1.030 262 S CA 0.949 59.203 58.200 0.092 0.000 1.002 262 S CB -0.228 63.055 63.200 0.138 0.000 0.829 262 S HN 0.403 nan 8.310 nan 0.000 0.467 263 A N 1.875 124.758 122.820 0.105 0.000 1.933 263 A HA -0.140 4.181 4.320 0.000 0.000 0.218 263 A C 1.587 179.210 177.584 0.065 0.000 1.175 263 A CA 1.576 53.665 52.037 0.087 0.000 0.628 263 A CB -0.419 18.638 19.000 0.095 0.000 0.814 263 A HN 0.387 nan 8.150 nan 0.000 0.444 264 D N -0.752 119.684 120.400 0.060 0.000 2.340 264 D HA 0.035 4.675 4.640 0.000 0.000 0.220 264 D C 0.702 177.024 176.300 0.037 0.000 1.039 264 D CA 0.272 54.299 54.000 0.045 0.000 0.866 264 D CB 0.100 40.924 40.800 0.041 0.000 0.913 264 D HN 0.471 nan 8.370 nan 0.000 0.523 265 N N 0.200 118.924 118.700 0.039 0.000 2.457 265 N HA -0.070 4.670 4.740 0.000 0.000 0.117 265 N C 1.516 177.045 175.510 0.031 0.000 1.604 265 N CA -0.219 52.849 53.050 0.031 0.000 1.162 265 N CB -0.002 38.500 38.487 0.026 0.000 1.047 265 N HN -0.011 nan 8.380 nan 0.000 0.345 266 E N 1.571 121.789 120.200 0.031 0.000 2.209 266 E HA -0.124 4.226 4.350 0.000 0.000 0.196 266 E C 0.795 177.415 176.600 0.035 0.000 0.993 266 E CA 1.157 57.575 56.400 0.030 0.000 0.819 266 E CB -0.138 29.579 29.700 0.028 0.000 0.745 266 E HN 0.389 nan 8.360 nan 0.000 0.477 267 L N 1.360 122.610 121.223 0.046 0.000 3.017 267 L HA 0.237 4.577 4.340 0.000 0.000 0.255 267 L C 0.776 177.674 176.870 0.047 0.000 1.247 267 L CA -0.439 54.430 54.840 0.049 0.000 1.038 267 L CB 0.294 42.393 42.059 0.067 0.000 1.380 267 L HN -0.043 nan 8.230 nan 0.000 0.548 268 K N 1.113 121.538 120.400 0.041 0.000 2.451 268 K HA 0.154 4.474 4.320 0.000 0.000 0.280 268 K C 1.113 177.734 176.600 0.035 0.000 1.020 268 K CA 1.083 57.393 56.287 0.040 0.000 1.008 268 K CB 0.635 33.154 32.500 0.033 0.000 0.917 268 K HN 0.291 nan 8.250 nan 0.000 0.478 269 G N 3.891 112.716 108.800 0.041 0.000 2.179 269 G HA2 -0.213 3.747 3.960 0.000 0.000 0.260 269 G HA3 -0.213 3.747 3.960 0.000 0.000 0.260 269 G C 0.516 175.439 174.900 0.038 0.000 0.977 269 G CA 0.307 45.430 45.100 0.038 0.000 0.641 269 G HN 0.579 nan 8.290 nan 0.000 0.533 270 I N -1.332 119.263 120.570 0.041 0.000 3.873 270 I HA 0.441 4.611 4.170 0.000 0.000 0.284 270 I C 0.715 176.864 176.117 0.053 0.000 1.186 270 I CA 0.391 61.715 61.300 0.040 0.000 1.362 270 I CB -0.171 37.847 38.000 0.030 0.000 1.432 270 I HN 0.226 nan 8.210 nan 0.000 0.454 271 L N 0.305 121.562 121.223 0.055 0.000 2.362 271 L HA 0.622 4.962 4.340 0.000 0.000 0.271 271 L C -0.524 176.381 176.870 0.058 0.000 1.002 271 L CA 0.141 55.012 54.840 0.052 0.000 0.818 271 L CB 1.943 44.034 42.059 0.053 0.000 1.298 271 L HN -0.075 nan 8.230 nan 0.000 0.420 272 S N 2.310 118.042 115.700 0.053 0.000 2.632 272 S HA 0.843 5.314 4.470 0.000 0.000 0.289 272 S C -1.415 173.218 174.600 0.055 0.000 1.115 272 S CA -0.610 57.633 58.200 0.071 0.000 0.889 272 S CB 2.221 65.482 63.200 0.102 0.000 1.116 272 S HN 0.411 nan 8.310 nan 0.000 0.486 273 V N 1.233 121.195 119.914 0.080 0.000 2.483 273 V HA 0.457 4.577 4.120 0.000 0.000 0.297 273 V C -0.618 175.544 176.094 0.113 0.000 1.027 273 V CA -0.749 61.601 62.300 0.083 0.000 0.855 273 V CB 1.255 33.142 31.823 0.107 0.000 0.995 273 V HN 1.015 nan 8.190 nan 0.000 0.424 274 C N 4.273 123.659 119.300 0.144 0.000 2.303 274 C HA 0.536 4.996 4.460 0.000 0.000 0.326 274 C C 0.894 175.973 174.990 0.149 0.000 1.285 274 C CA -0.397 58.726 59.018 0.175 0.000 1.675 274 C CB 0.467 28.391 27.740 0.307 0.000 2.289 274 C HN 0.933 nan 8.230 nan 0.000 0.512 275 D N 2.731 123.197 120.400 0.110 0.000 2.369 275 D HA 0.105 4.745 4.640 0.000 0.000 0.211 275 D C 0.220 176.569 176.300 0.081 0.000 1.077 275 D CA 0.346 54.401 54.000 0.091 0.000 0.842 275 D CB 0.461 41.303 40.800 0.071 0.000 0.947 275 D HN 0.689 nan 8.370 nan 0.000 0.509 276 E N 1.815 122.065 120.200 0.083 0.000 2.266 276 E HA 0.194 4.544 4.350 0.000 0.000 0.277 276 E C -2.172 174.474 176.600 0.077 0.000 1.018 276 E CA -1.884 54.547 56.400 0.053 0.000 0.840 276 E CB 1.454 31.158 29.700 0.006 0.000 1.082 276 E HN -0.099 nan 8.360 nan 0.000 0.395 277 P HA 0.065 nan 4.420 nan 0.000 0.244 277 P C -0.889 176.437 177.300 0.042 0.000 1.769 277 P CA 0.326 63.469 63.100 0.072 0.000 1.102 277 P CB -0.100 31.630 31.700 0.050 0.000 1.937 278 L N 2.340 123.599 121.223 0.061 0.000 2.397 278 L HA 0.696 5.036 4.340 0.000 0.000 0.266 278 L C 0.884 177.739 176.870 -0.026 0.000 1.040 278 L CA -1.323 53.477 54.840 -0.066 0.000 0.800 278 L CB 1.396 43.276 42.059 -0.298 0.000 1.324 278 L HN 0.048 nan 8.230 nan 0.000 0.469 279 V N -3.526 116.266 119.914 -0.204 0.000 3.141 279 V HA 0.383 4.503 4.120 0.000 0.000 0.312 279 V C 0.863 176.670 176.094 -0.478 0.000 1.157 279 V CA -0.067 62.110 62.300 -0.206 0.000 1.041 279 V CB 1.352 33.134 31.823 -0.068 0.000 1.071 279 V HN 0.906 nan 8.190 nan 0.000 0.441 280 S N 1.205 116.616 115.700 -0.481 0.000 2.381 280 S HA -0.305 4.165 4.470 0.000 0.000 0.230 280 S C 1.702 176.183 174.600 -0.198 0.000 1.052 280 S CA 2.286 60.269 58.200 -0.362 0.000 1.068 280 S CB -1.039 62.186 63.200 0.043 0.000 0.918 280 S HN 1.046 nan 8.310 nan 0.000 0.448 281 I N 2.981 123.441 120.570 -0.183 0.000 2.423 281 I HA -0.175 3.995 4.170 0.000 0.000 0.254 281 I C 1.332 177.295 176.117 -0.257 0.000 1.151 281 I CA 1.601 62.797 61.300 -0.173 0.000 1.421 281 I CB -0.399 37.517 38.000 -0.140 0.000 1.079 281 I HN 0.228 nan 8.210 nan 0.000 0.431 282 D N -0.322 119.827 120.400 -0.419 0.000 2.348 282 D HA -0.119 4.521 4.640 0.000 0.000 0.216 282 D C 1.477 177.322 176.300 -0.757 0.000 0.970 282 D CA 1.078 54.719 54.000 -0.599 0.000 0.889 282 D CB -0.101 40.244 40.800 -0.760 0.000 0.912 282 D HN 0.382 nan 8.370 nan 0.000 0.524 283 F N 0.656 120.428 119.950 -0.296 0.000 2.693 283 F HA 0.189 4.716 4.527 0.000 0.000 0.303 283 F C 1.106 176.834 175.800 -0.121 0.000 1.097 283 F CA -0.380 57.496 58.000 -0.206 0.000 1.330 283 F CB 0.068 38.925 39.000 -0.238 0.000 1.067 283 F HN -0.431 nan 8.300 nan 0.000 0.565 284 R N -0.621 119.837 120.500 -0.071 0.000 2.570 284 R HA 0.067 4.407 4.340 0.000 0.000 0.277 284 R C 0.724 176.940 176.300 -0.140 0.000 1.039 284 R CA 0.309 56.357 56.100 -0.086 0.000 1.065 284 R CB 0.274 30.491 30.300 -0.137 0.000 0.964 284 R HN 0.306 nan 8.270 nan 0.000 0.428 285 C N 1.950 121.141 119.300 -0.182 0.000 4.497 285 C HA -0.135 4.325 4.460 0.000 0.000 0.292 285 C C 0.618 175.545 174.990 -0.105 0.000 1.366 285 C CA 1.028 59.761 59.018 -0.475 0.000 1.987 285 C CB -2.581 24.782 27.740 -0.628 0.000 1.241 285 C HN 0.943 nan 8.230 nan 0.000 0.788 286 T N -2.240 112.404 114.554 0.149 0.000 2.806 286 T HA 0.412 4.762 4.350 0.000 0.000 0.290 286 T C 0.722 175.630 174.700 0.347 0.000 0.966 286 T CA -0.301 61.927 62.100 0.212 0.000 1.060 286 T CB 1.376 70.382 68.868 0.230 0.000 0.927 286 T HN 0.288 nan 8.240 nan 0.000 0.485 287 D N 1.190 121.766 120.400 0.293 0.000 2.312 287 D HA -0.004 4.636 4.640 0.000 0.000 0.211 287 D C 1.521 177.908 176.300 0.145 0.000 0.964 287 D CA 0.494 54.638 54.000 0.240 0.000 0.877 287 D CB -0.196 40.709 40.800 0.174 0.000 0.924 287 D HN 0.641 nan 8.370 nan 0.000 0.515 288 V N -1.072 118.933 119.914 0.151 0.000 3.503 288 V HA 0.129 4.249 4.120 0.000 0.000 0.300 288 V C 1.392 177.564 176.094 0.129 0.000 1.099 288 V CA -0.248 62.122 62.300 0.117 0.000 1.117 288 V CB 1.024 32.917 31.823 0.117 0.000 1.122 288 V HN -0.178 nan 8.190 nan 0.000 0.476 289 S N -0.124 115.634 115.700 0.098 0.000 2.492 289 S HA 0.221 4.691 4.470 0.000 0.000 0.218 289 S C 0.762 175.424 174.600 0.105 0.000 1.016 289 S CA 0.793 59.053 58.200 0.099 0.000 0.916 289 S CB 0.109 63.338 63.200 0.048 0.000 0.791 289 S HN 1.070 nan 8.310 nan 0.000 0.513 290 S N 0.695 116.452 115.700 0.096 0.000 2.562 290 S HA 0.500 4.970 4.470 0.000 0.000 0.274 290 S C -1.491 173.138 174.600 0.047 0.000 1.160 290 S CA -0.479 57.768 58.200 0.077 0.000 0.933 290 S CB 1.598 64.846 63.200 0.080 0.000 1.100 290 S HN 0.033 nan 8.310 nan 0.000 0.468 291 T N 5.520 120.088 114.554 0.024 0.000 2.864 291 T HA 0.422 4.773 4.350 0.000 0.000 0.299 291 T C -0.217 174.429 174.700 -0.090 0.000 1.011 291 T CA -0.540 61.566 62.100 0.009 0.000 0.975 291 T CB 0.410 69.331 68.868 0.088 0.000 0.962 291 T HN 0.556 nan 8.240 nan 0.000 0.448 292 I N 2.937 123.402 120.570 -0.175 0.000 2.648 292 I HA 0.125 4.295 4.170 0.000 0.000 0.284 292 I C 0.830 176.915 176.117 -0.054 0.000 1.153 292 I CA -0.208 60.929 61.300 -0.272 0.000 1.426 292 I CB 0.368 38.160 38.000 -0.348 0.000 1.381 292 I HN 0.653 nan 8.210 nan 0.000 0.571 293 D N 4.585 124.949 120.400 -0.061 0.000 2.499 293 D HA 0.081 4.721 4.640 0.000 0.000 0.225 293 D C 1.304 177.634 176.300 0.050 0.000 1.124 293 D CA -0.086 53.973 54.000 0.097 0.000 0.938 293 D CB 0.930 41.812 40.800 0.137 0.000 1.014 293 D HN 0.630 nan 8.370 nan 0.000 0.517 294 S N 2.087 117.834 115.700 0.078 0.000 2.381 294 S HA -0.301 4.169 4.470 0.000 0.000 0.230 294 S C 1.929 176.570 174.600 0.068 0.000 1.052 294 S CA 1.883 60.130 58.200 0.080 0.000 1.068 294 S CB -0.560 62.696 63.200 0.093 0.000 0.918 294 S HN 0.424 nan 8.310 nan 0.000 0.448 295 S N 1.596 117.342 115.700 0.076 0.000 2.507 295 S HA 0.148 4.618 4.470 0.000 0.000 0.235 295 S C 1.646 176.276 174.600 0.050 0.000 0.988 295 S CA 0.837 59.076 58.200 0.065 0.000 0.944 295 S CB -0.756 62.487 63.200 0.072 0.000 0.762 295 S HN 0.596 nan 8.310 nan 0.000 0.526 296 L N 1.065 122.312 121.223 0.040 0.000 2.567 296 L HA 0.152 4.492 4.340 0.000 0.000 0.225 296 L C 0.495 177.363 176.870 -0.004 0.000 1.119 296 L CA 0.011 54.858 54.840 0.012 0.000 0.871 296 L CB -0.603 41.448 42.059 -0.013 0.000 1.036 296 L HN 0.205 nan 8.230 nan 0.000 0.459 297 T N 2.252 116.810 114.554 0.007 0.000 2.902 297 T HA 0.279 4.629 4.350 0.000 0.000 0.301 297 T C 0.036 174.740 174.700 0.007 0.000 1.012 297 T CA 0.630 62.734 62.100 0.007 0.000 1.151 297 T CB 0.564 69.452 68.868 0.033 0.000 0.946 297 T HN 0.053 nan 8.240 nan 0.000 0.542 298 M N 2.417 122.015 119.600 -0.003 0.000 2.550 298 M HA 0.593 5.073 4.480 0.000 0.000 0.292 298 M C -1.260 175.031 176.300 -0.015 0.000 1.221 298 M CA -1.053 54.246 55.300 -0.001 0.000 0.873 298 M CB 2.730 35.330 32.600 -0.001 0.000 1.727 298 M HN 0.201 nan 8.290 nan 0.000 0.459 299 V N 2.957 122.866 119.914 -0.009 0.000 2.525 299 V HA 0.530 4.651 4.120 0.000 0.000 0.299 299 V C -0.714 175.376 176.094 -0.006 0.000 1.034 299 V CA -0.629 61.658 62.300 -0.022 0.000 0.863 299 V CB 1.972 33.780 31.823 -0.025 0.000 0.999 299 V HN 0.776 nan 8.190 nan 0.000 0.423 300 M N 2.560 122.154 119.600 -0.011 0.000 2.336 300 M HA 0.485 4.965 4.480 0.000 0.000 0.342 300 M C 1.151 177.447 176.300 -0.006 0.000 1.128 300 M CA 0.072 55.369 55.300 -0.005 0.000 1.016 300 M CB 1.121 33.718 32.600 -0.005 0.000 1.665 300 M HN 0.971 nan 8.290 nan 0.000 0.445 301 G N 2.215 111.013 108.800 -0.002 0.000 2.258 301 G HA2 -0.287 3.674 3.960 0.000 0.000 0.274 301 G HA3 -0.287 3.674 3.960 0.000 0.000 0.274 301 G C 0.367 175.267 174.900 -0.001 0.000 1.021 301 G CA 0.716 45.815 45.100 -0.001 0.000 0.798 301 G HN 0.933 nan 8.290 nan 0.000 0.507 302 D N -1.279 119.122 120.400 0.001 0.000 2.462 302 D HA -0.253 4.387 4.640 0.000 0.000 0.172 302 D C 0.946 177.234 176.300 -0.020 0.000 1.218 302 D CA 2.198 56.201 54.000 0.005 0.000 1.131 302 D CB -1.191 39.619 40.800 0.016 0.000 1.155 302 D HN 0.841 nan 8.370 nan 0.000 0.443 303 D N -0.147 120.238 120.400 -0.025 0.000 2.527 303 D HA 0.145 4.785 4.640 0.000 0.000 0.224 303 D C 0.546 176.821 176.300 -0.042 0.000 1.217 303 D CA -0.225 53.751 54.000 -0.040 0.000 0.819 303 D CB -0.271 40.521 40.800 -0.014 0.000 1.061 303 D HN 0.245 nan 8.370 nan 0.000 0.515 304 M N 2.068 121.648 119.600 -0.034 0.000 2.055 304 M HA 0.371 4.851 4.480 0.000 0.000 0.346 304 M C -1.564 174.715 176.300 -0.036 0.000 1.074 304 M CA -0.605 54.680 55.300 -0.025 0.000 1.009 304 M CB 1.183 33.776 32.600 -0.012 0.000 1.423 304 M HN -0.279 nan 8.290 nan 0.000 0.410 305 V N 5.402 125.290 119.914 -0.043 0.000 2.383 305 V HA 0.381 4.501 4.120 0.000 0.000 0.275 305 V C -0.175 175.919 176.094 0.000 0.000 1.036 305 V CA -0.590 61.681 62.300 -0.047 0.000 0.889 305 V CB 1.378 33.144 31.823 -0.094 0.000 0.985 305 V HN 0.735 nan 8.190 nan 0.000 0.459 306 K N 4.350 124.748 120.400 -0.002 0.000 2.274 306 K HA 0.728 5.048 4.320 0.000 0.000 0.262 306 K C -1.523 175.078 176.600 0.002 0.000 0.961 306 K CA -0.441 55.850 56.287 0.007 0.000 0.833 306 K CB 1.791 34.287 32.500 -0.007 0.000 1.102 306 K HN 0.500 nan 8.250 nan 0.000 0.436 307 V N 5.465 125.380 119.914 0.002 0.000 2.604 307 V HA 0.466 4.586 4.120 0.000 0.000 0.305 307 V C -0.538 175.445 176.094 -0.185 0.000 1.043 307 V CA -1.005 61.241 62.300 -0.091 0.000 0.888 307 V CB 1.783 33.524 31.823 -0.138 0.000 0.995 307 V HN 0.688 nan 8.190 nan 0.000 0.429 308 I N 3.695 124.105 120.570 -0.268 0.000 2.382 308 I HA 0.749 4.919 4.170 0.000 0.000 0.286 308 I C 0.186 176.017 176.117 -0.476 0.000 1.002 308 I CA -0.375 60.723 61.300 -0.337 0.000 1.135 308 I CB 1.392 39.203 38.000 -0.314 0.000 1.288 308 I HN 0.739 nan 8.210 nan 0.000 0.448 309 A N 6.487 129.024 122.820 -0.471 0.000 2.371 309 A HA 0.739 5.059 4.320 0.000 0.000 0.311 309 A C -1.562 175.822 177.584 -0.334 0.000 1.068 309 A CA -0.514 51.267 52.037 -0.427 0.000 0.744 309 A CB 0.836 19.618 19.000 -0.363 0.000 1.239 309 A HN 0.639 nan 8.150 nan 0.000 0.435 310 W N 1.049 122.194 121.300 -0.257 0.000 2.375 310 W HA 0.606 5.266 4.660 0.000 0.000 0.336 310 W C -0.385 176.147 176.519 0.021 0.000 1.160 310 W CA 0.364 57.535 57.345 -0.290 0.000 1.266 310 W CB 1.032 29.865 29.460 -1.045 0.000 1.195 310 W HN 0.684 nan 8.180 nan 0.000 0.599 311 Y N -0.655 119.713 120.300 0.114 0.000 2.480 311 Y HA 0.275 4.825 4.550 0.000 0.000 0.329 311 Y C -1.118 174.854 175.900 0.119 0.000 1.127 311 Y CA -2.348 55.814 58.100 0.104 0.000 1.037 311 Y CB 0.686 39.190 38.460 0.073 0.000 1.320 311 Y HN 0.332 nan 8.280 nan 0.000 0.446 312 D N 3.749 124.299 120.400 0.250 0.000 2.422 312 D HA 0.047 4.687 4.640 0.000 0.000 0.227 312 D C 0.661 177.073 176.300 0.187 0.000 1.190 312 D CA 0.050 54.146 54.000 0.160 0.000 0.905 312 D CB 0.466 41.413 40.800 0.245 0.000 1.034 312 D HN 0.841 nan 8.370 nan 0.000 0.507 313 N N 3.210 121.925 118.700 0.024 0.000 2.272 313 N HA -0.198 4.542 4.740 0.000 0.000 0.185 313 N C 0.820 176.435 175.510 0.174 0.000 1.014 313 N CA 0.997 54.115 53.050 0.114 0.000 0.870 313 N CB 0.159 38.581 38.487 -0.108 0.000 0.975 313 N HN 0.551 nan 8.380 nan 0.000 0.433 314 E N -0.115 120.183 120.200 0.163 0.000 2.038 314 E HA -0.031 4.319 4.350 0.000 0.000 0.190 314 E C 1.717 178.493 176.600 0.292 0.000 0.967 314 E CA 0.138 56.660 56.400 0.203 0.000 0.816 314 E CB -0.265 29.529 29.700 0.158 0.000 0.784 314 E HN 0.348 nan 8.360 nan 0.000 0.456 315 W N 1.738 123.089 121.300 0.085 0.000 2.407 315 W HA -0.068 4.592 4.660 0.000 0.000 0.305 315 W C 2.034 178.613 176.519 0.100 0.000 1.196 315 W CA 1.823 59.211 57.345 0.072 0.000 1.311 315 W CB -0.341 29.138 29.460 0.031 0.000 1.135 315 W HN 0.120 nan 8.180 nan 0.000 0.514 316 G N -0.309 108.684 108.800 0.321 0.000 2.440 316 G HA2 -0.402 3.558 3.960 0.000 0.000 0.218 316 G HA3 -0.402 3.558 3.960 0.000 0.000 0.218 316 G C 1.322 176.288 174.900 0.110 0.000 1.154 316 G CA 1.265 46.487 45.100 0.202 0.000 0.767 316 G HN 0.415 nan 8.290 nan 0.000 0.552 317 Y N 1.875 122.222 120.300 0.078 0.000 2.200 317 Y HA -0.087 4.463 4.550 0.000 0.000 0.290 317 Y C 3.085 178.986 175.900 0.001 0.000 1.137 317 Y CA 1.726 59.860 58.100 0.056 0.000 1.163 317 Y CB -0.151 38.368 38.460 0.098 0.000 0.988 317 Y HN 0.220 nan 8.280 nan 0.000 0.518 318 S N 0.088 115.800 115.700 0.021 0.000 2.399 318 S HA -0.199 4.271 4.470 0.000 0.000 0.231 318 S C 1.827 176.280 174.600 -0.245 0.000 1.022 318 S CA 1.207 59.359 58.200 -0.079 0.000 0.983 318 S CB -0.236 62.920 63.200 -0.074 0.000 0.803 318 S HN 0.535 nan 8.310 nan 0.000 0.480 319 Q N 0.692 120.276 119.800 -0.360 0.000 2.119 319 Q HA 0.018 4.358 4.340 0.000 0.000 0.201 319 Q C 2.200 178.063 176.000 -0.227 0.000 0.972 319 Q CA 0.868 56.463 55.803 -0.347 0.000 0.847 319 Q CB -0.211 28.328 28.738 -0.332 0.000 0.903 319 Q HN 0.370 nan 8.270 nan 0.000 0.433 320 R N 0.061 120.421 120.500 -0.233 0.000 2.115 320 R HA -0.037 4.303 4.340 0.000 0.000 0.230 320 R C 2.328 178.480 176.300 -0.248 0.000 1.111 320 R CA 0.590 56.552 56.100 -0.230 0.000 0.976 320 R CB -0.960 29.179 30.300 -0.268 0.000 0.870 320 R HN 0.133 nan 8.270 nan 0.000 0.445 321 V N 0.693 120.427 119.914 -0.300 0.000 2.343 321 V HA -0.187 3.933 4.120 0.000 0.000 0.247 321 V C 2.563 178.673 176.094 0.027 0.000 1.051 321 V CA 1.432 63.634 62.300 -0.164 0.000 1.036 321 V CB -0.448 31.328 31.823 -0.078 0.000 0.654 321 V HN 0.006 nan 8.190 nan 0.000 0.451 322 V N 0.227 120.170 119.914 0.048 0.000 2.287 322 V HA -0.279 3.841 4.120 0.000 0.000 0.248 322 V C 2.307 178.371 176.094 -0.051 0.000 1.053 322 V CA 2.275 64.582 62.300 0.013 0.000 1.027 322 V CB -0.724 30.971 31.823 -0.214 0.000 0.646 322 V HN 0.556 nan 8.190 nan 0.000 0.447 323 D N -0.242 120.100 120.400 -0.097 0.000 2.123 323 D HA -0.162 4.478 4.640 0.000 0.000 0.196 323 D C 1.927 178.163 176.300 -0.107 0.000 0.992 323 D CA 1.184 55.126 54.000 -0.097 0.000 0.833 323 D CB -0.321 40.420 40.800 -0.098 0.000 0.954 323 D HN 0.339 nan 8.370 nan 0.000 0.455 324 L N 0.704 121.852 121.223 -0.124 0.000 2.093 324 L HA -0.018 4.322 4.340 0.000 0.000 0.208 324 L C 2.098 178.857 176.870 -0.184 0.000 1.085 324 L CA 1.545 56.280 54.840 -0.175 0.000 0.755 324 L CB -0.752 41.209 42.059 -0.163 0.000 0.904 324 L HN -0.029 nan 8.230 nan 0.000 0.435 325 A N -0.739 122.023 122.820 -0.097 0.000 1.902 325 A HA -0.228 4.092 4.320 0.000 0.000 0.217 325 A C 1.982 179.526 177.584 -0.066 0.000 1.181 325 A CA 1.882 53.882 52.037 -0.062 0.000 0.623 325 A CB -0.858 18.173 19.000 0.052 0.000 0.818 325 A HN 0.507 nan 8.150 nan 0.000 0.443 326 D N 0.050 120.413 120.400 -0.062 0.000 2.149 326 D HA -0.140 4.500 4.640 0.000 0.000 0.198 326 D C 1.781 178.051 176.300 -0.052 0.000 0.990 326 D CA 1.162 55.129 54.000 -0.054 0.000 0.839 326 D CB -0.355 40.411 40.800 -0.057 0.000 0.948 326 D HN 0.555 nan 8.370 nan 0.000 0.460 327 I N 0.172 120.681 120.570 -0.102 0.000 2.252 327 I HA -0.208 3.962 4.170 0.000 0.000 0.245 327 I C 2.390 178.461 176.117 -0.077 0.000 1.102 327 I CA 0.455 61.690 61.300 -0.109 0.000 1.385 327 I CB -0.080 37.789 38.000 -0.218 0.000 1.064 327 I HN -0.109 nan 8.210 nan 0.000 0.414 328 V N 1.089 120.900 119.914 -0.172 0.000 2.287 328 V HA -0.327 3.793 4.120 0.000 0.000 0.248 328 V C 2.711 178.958 176.094 0.256 0.000 1.053 328 V CA 2.153 64.445 62.300 -0.014 0.000 1.027 328 V CB -0.909 30.888 31.823 -0.043 0.000 0.646 328 V HN 0.507 nan 8.190 nan 0.000 0.447 329 A N 0.078 122.976 122.820 0.130 0.000 1.902 329 A HA -0.251 4.069 4.320 0.000 0.000 0.217 329 A C 2.006 179.696 177.584 0.178 0.000 1.181 329 A CA 2.142 54.251 52.037 0.119 0.000 0.623 329 A CB -0.839 18.152 19.000 -0.013 0.000 0.818 329 A HN 0.710 nan 8.150 nan 0.000 0.443 330 N N -0.599 118.175 118.700 0.123 0.000 2.309 330 N HA -0.089 4.651 4.740 0.000 0.000 0.182 330 N C 0.720 176.331 175.510 0.167 0.000 1.018 330 N CA 0.875 53.993 53.050 0.114 0.000 0.876 330 N CB 0.027 38.551 38.487 0.062 0.000 0.972 330 N HN 0.225 nan 8.380 nan 0.000 0.434 331 K N -0.160 120.384 120.400 0.241 0.000 2.373 331 K HA 0.045 4.365 4.320 0.000 0.000 0.202 331 K C -0.344 176.459 176.600 0.339 0.000 1.025 331 K CA -0.282 56.153 56.287 0.246 0.000 1.115 331 K CB -0.034 32.627 32.500 0.269 0.000 0.858 331 K HN 0.268 nan 8.250 nan 0.000 0.525 332 W N 3.835 125.267 121.300 0.220 0.000 2.347 332 W HA -0.066 4.594 4.660 0.000 0.000 0.333 332 W C -0.173 176.473 176.519 0.212 0.000 1.383 332 W CA 0.695 58.250 57.345 0.350 0.000 1.283 332 W CB 0.369 29.947 29.460 0.195 0.000 1.253 332 W HN 0.187 nan 8.180 nan 0.000 0.563 333 Q N 4.911 124.580 119.800 -0.219 0.000 3.041 333 Q HA 0.383 4.723 4.340 0.000 0.000 0.372 333 Q C 0.461 176.152 176.000 -0.515 0.000 1.241 333 Q CA -0.264 55.153 55.803 -0.643 0.000 1.010 333 Q CB 0.220 28.615 28.738 -0.572 0.000 1.467 333 Q HN 0.381 nan 8.270 nan 0.000 0.462 334 G N 0.000 108.860 108.800 0.099 0.000 5.446 334 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 334 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 334 G CA 0.000 45.322 45.100 0.369 0.000 0.502 334 G HN 0.000 nan 8.290 nan 0.000 0.925