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_S 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 NKWQ 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 0.000 176.505 176.600 -0.158 0.000 0.988 0 K CA 0.000 56.223 56.287 -0.106 0.000 0.838 0 K CB 0.000 32.432 32.500 -0.113 0.000 1.064 1 L N 4.242 125.324 121.223 -0.235 0.000 2.597 1 L HA 0.169 4.509 4.340 -0.000 0.000 0.271 1 L C -0.728 176.006 176.870 -0.228 0.000 1.157 1 L CA 0.765 55.401 54.840 -0.340 0.000 0.928 1 L CB -0.249 41.544 42.059 -0.443 0.000 1.216 1 L HN 0.121 nan 8.230 nan 0.000 0.481 2 K N 4.283 124.567 120.400 -0.193 0.000 2.412 2 K HA 0.307 4.626 4.320 -0.000 0.000 0.284 2 K C -0.752 175.756 176.600 -0.153 0.000 1.046 2 K CA -0.201 56.008 56.287 -0.130 0.000 0.999 2 K CB 0.651 33.100 32.500 -0.084 0.000 0.941 2 K HN 0.481 nan 8.250 nan 0.000 0.474 3 V N 1.623 121.459 119.914 -0.130 0.000 2.815 3 V HA 0.662 4.782 4.120 -0.000 0.000 0.314 3 V C -0.434 175.542 176.094 -0.197 0.000 1.064 3 V CA -1.100 61.108 62.300 -0.153 0.000 0.952 3 V CB 1.796 33.579 31.823 -0.067 0.000 1.020 3 V HN 0.833 nan 8.190 nan 0.000 0.439 4 A N 3.970 126.597 122.820 -0.322 0.000 2.359 4 A HA 0.829 5.149 4.320 -0.000 0.000 0.303 4 A C -0.883 176.517 177.584 -0.307 0.000 1.066 4 A CA -0.460 51.322 52.037 -0.425 0.000 0.730 4 A CB 0.796 19.178 19.000 -1.030 0.000 1.211 4 A HN 0.763 nan 8.150 nan 0.000 0.439 5 I N 2.618 123.113 120.570 -0.125 0.000 2.297 5 I HA 0.174 4.344 4.170 -0.000 0.000 0.291 5 I C -0.081 176.080 176.117 0.073 0.000 1.033 5 I CA -0.326 60.952 61.300 -0.037 0.000 1.253 5 I CB 1.107 39.163 38.000 0.094 0.000 1.396 5 I HN 0.675 nan 8.210 nan 0.000 0.476 6 N N 5.025 123.775 118.700 0.085 0.000 2.476 6 N HA 0.561 5.301 4.740 -0.000 0.000 0.257 6 N C -0.113 175.529 175.510 0.219 0.000 0.970 6 N CA -0.052 53.148 53.050 0.251 0.000 0.938 6 N CB 1.273 40.002 38.487 0.403 0.000 1.144 6 N HN 0.778 nan 8.380 nan 0.000 0.500 7 G N 3.091 112.033 108.800 0.238 0.000 3.035 7 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.214 7 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.214 7 G C -0.413 174.626 174.900 0.232 0.000 1.063 7 G CA -0.773 44.445 45.100 0.197 0.000 1.109 7 G HN 0.519 nan 8.290 nan 0.000 0.563 8 F N 2.534 122.530 119.950 0.078 0.000 2.665 8 F HA 0.439 4.966 4.527 -0.000 0.000 0.360 8 F C 1.265 177.104 175.800 0.065 0.000 1.168 8 F CA 0.263 58.306 58.000 0.070 0.000 1.366 8 F CB -0.446 38.600 39.000 0.077 0.000 1.592 8 F HN 0.443 nan 8.300 nan 0.000 0.610 9 G N 1.228 110.039 108.800 0.018 0.000 2.714 9 G HA2 0.114 4.074 3.960 -0.000 0.000 0.197 9 G HA3 0.114 4.074 3.960 -0.000 0.000 0.197 9 G C 1.183 176.016 174.900 -0.113 0.000 1.449 9 G CA -0.372 44.705 45.100 -0.038 0.000 1.065 9 G HN 0.142 nan 8.290 nan 0.000 0.575 10 R N -0.700 119.774 120.500 -0.043 0.000 2.073 10 R HA -0.001 4.339 4.340 -0.000 0.000 0.234 10 R C 2.370 178.669 176.300 -0.003 0.000 1.134 10 R CA 0.746 56.830 56.100 -0.027 0.000 0.952 10 R CB -0.809 29.505 30.300 0.023 0.000 0.850 10 R HN 0.374 nan 8.270 nan 0.000 0.433 11 I N -0.074 120.516 120.570 0.034 0.000 2.617 11 I HA -0.056 4.114 4.170 -0.000 0.000 0.256 11 I C 2.254 178.415 176.117 0.074 0.000 1.167 11 I CA 0.982 62.335 61.300 0.088 0.000 1.469 11 I CB -1.519 36.556 38.000 0.125 0.000 1.098 11 I HN 0.178 nan 8.210 nan 0.000 0.436 12 G N 1.414 110.225 108.800 0.019 0.000 2.433 12 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.216 12 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.216 12 G C 1.851 176.772 174.900 0.035 0.000 1.186 12 G CA 0.276 45.417 45.100 0.068 0.000 0.779 12 G HN 0.313 nan 8.290 nan 0.000 0.543 13 R N 0.001 120.312 120.500 -0.316 0.000 2.062 13 R HA 0.037 4.376 4.340 -0.000 0.000 0.226 13 R C 2.269 178.496 176.300 -0.122 0.000 1.125 13 R CA 0.747 56.603 56.100 -0.407 0.000 0.966 13 R CB -0.628 29.273 30.300 -0.667 0.000 0.861 13 R HN 0.198 nan 8.270 nan 0.000 0.433 14 N N 0.778 119.450 118.700 -0.047 0.000 2.258 14 N HA -0.187 4.553 4.740 -0.000 0.000 0.187 14 N C 1.446 176.912 175.510 -0.072 0.000 1.012 14 N CA 1.179 54.243 53.050 0.024 0.000 0.870 14 N CB -0.071 38.476 38.487 0.101 0.000 0.977 14 N HN 0.131 nan 8.380 nan 0.000 0.434 15 F N 1.166 121.030 119.950 -0.144 0.000 2.094 15 F HA 0.031 4.558 4.527 -0.000 0.000 0.291 15 F C 2.356 178.080 175.800 -0.126 0.000 1.109 15 F CA 0.562 58.467 58.000 -0.159 0.000 1.221 15 F CB -0.710 38.241 39.000 -0.081 0.000 1.014 15 F HN -0.092 nan 8.300 nan 0.000 0.473 16 L N 1.020 122.292 121.223 0.082 0.000 2.021 16 L HA -0.214 4.126 4.340 -0.000 0.000 0.215 16 L C 0.936 177.712 176.870 -0.156 0.000 1.074 16 L CA 1.368 56.211 54.840 0.005 0.000 0.760 16 L CB -0.395 41.809 42.059 0.243 0.000 0.889 16 L HN 0.070 nan 8.230 nan 0.000 0.433 17 R N -0.318 120.056 120.500 -0.211 0.000 2.824 17 R HA -0.021 4.319 4.340 -0.000 0.000 0.240 17 R C 0.399 176.632 176.300 -0.111 0.000 1.548 17 R CA 0.611 56.564 56.100 -0.245 0.000 1.119 17 R CB -0.423 29.661 30.300 -0.359 0.000 1.189 17 R HN 0.419 nan 8.270 nan 0.000 0.596 18 H N 0.247 119.272 119.070 -0.076 0.000 4.580 18 H HA -0.186 4.369 4.556 -0.000 0.000 0.103 18 H C 1.386 176.755 175.328 0.068 0.000 0.617 18 H CA 1.682 57.765 56.048 0.058 0.000 1.189 18 H CB -1.199 28.715 29.762 0.252 0.000 0.548 18 H HN 0.633 nan 8.280 nan 0.000 0.662 19 G N 1.008 109.844 108.800 0.060 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 0.657 175.538 174.900 -0.033 0.000 1.142 19 G CA 0.146 45.267 45.100 0.036 0.000 0.789 19 G HN 0.191 nan 8.290 nan 0.000 0.535 20 R N 0.807 121.262 120.500 -0.075 0.000 2.539 20 R HA 0.338 4.678 4.340 -0.000 0.000 0.275 20 R C -0.258 175.990 176.300 -0.086 0.000 1.077 20 R CA -0.219 55.834 56.100 -0.079 0.000 1.097 20 R CB 0.678 30.915 30.300 -0.106 0.000 1.018 20 R HN -0.025 nan 8.270 nan 0.000 0.483 21 K N 2.346 122.707 120.400 -0.065 0.000 2.213 21 K HA 0.127 4.447 4.320 -0.000 0.000 0.270 21 K C -0.664 175.903 176.600 -0.055 0.000 1.002 21 K CA -0.356 55.894 56.287 -0.061 0.000 0.868 21 K CB 0.820 33.294 32.500 -0.044 0.000 1.093 21 K HN 0.510 nan 8.250 nan 0.000 0.454 22 D N 0.867 121.233 120.400 -0.057 0.000 3.133 22 D HA -0.159 4.481 4.640 -0.000 0.000 0.239 22 D C -0.633 175.634 176.300 -0.055 0.000 1.136 22 D CA 0.678 54.649 54.000 -0.049 0.000 0.898 22 D CB -0.789 39.988 40.800 -0.039 0.000 0.959 22 D HN 0.392 nan 8.370 nan 0.000 0.415 23 S N 0.778 116.439 115.700 -0.065 0.000 2.430 23 S HA 0.408 4.878 4.470 -0.000 0.000 0.289 23 S C -1.302 173.255 174.600 -0.072 0.000 1.143 23 S CA -1.467 56.689 58.200 -0.073 0.000 1.067 23 S CB 1.504 64.651 63.200 -0.089 0.000 0.964 23 S HN -0.089 nan 8.310 nan 0.000 0.485 24 P HA -0.039 nan 4.420 nan 0.000 0.224 24 P C -0.210 177.026 177.300 -0.107 0.000 1.142 24 P CA 0.744 63.791 63.100 -0.087 0.000 0.778 24 P CB 0.121 31.772 31.700 -0.082 0.000 0.764 25 L N -0.278 120.891 121.223 -0.090 0.000 2.399 25 L HA 0.358 4.698 4.340 -0.000 0.000 0.266 25 L C 0.260 177.089 176.870 -0.067 0.000 1.114 25 L CA 0.205 54.997 54.840 -0.080 0.000 0.804 25 L CB 0.434 42.466 42.059 -0.046 0.000 1.146 25 L HN -0.099 nan 8.230 nan 0.000 0.451 26 D N 0.737 121.102 120.400 -0.058 0.000 2.470 26 D HA 0.298 4.938 4.640 -0.000 0.000 0.233 26 D C -1.033 175.252 176.300 -0.025 0.000 1.372 26 D CA -0.286 53.690 54.000 -0.039 0.000 0.994 26 D CB 1.476 42.246 40.800 -0.049 0.000 1.377 26 D HN 0.105 nan 8.370 nan 0.000 0.586 27 V N 3.800 123.718 119.914 0.006 0.000 2.614 27 V HA 0.263 4.383 4.120 -0.000 0.000 0.291 27 V C 1.443 177.537 176.094 0.001 0.000 1.049 27 V CA 0.087 62.397 62.300 0.017 0.000 1.038 27 V CB 1.230 33.091 31.823 0.063 0.000 0.980 27 V HN 0.631 nan 8.190 nan 0.000 0.481 28 V N 2.567 122.472 119.914 -0.015 0.000 3.368 28 V HA 0.463 4.583 4.120 -0.000 0.000 0.255 28 V C 0.232 176.334 176.094 0.013 0.000 1.466 28 V CA 0.210 62.509 62.300 -0.001 0.000 1.095 28 V CB 0.787 32.608 31.823 -0.003 0.000 0.899 28 V HN 0.562 nan 8.190 nan 0.000 0.440 29 V N 0.818 120.736 119.914 0.007 0.000 2.925 29 V HA 0.720 4.840 4.120 -0.000 0.000 0.311 29 V C -1.722 174.394 176.094 0.037 0.000 1.104 29 V CA -0.758 61.581 62.300 0.065 0.000 0.954 29 V CB 2.391 34.344 31.823 0.217 0.000 1.022 29 V HN 0.331 nan 8.190 nan 0.000 0.427 30 I N 4.736 125.326 120.570 0.033 0.000 2.499 30 I HA 0.479 4.648 4.170 -0.000 0.000 0.288 30 I C -1.068 175.090 176.117 0.068 0.000 1.048 30 I CA -0.591 60.688 61.300 -0.035 0.000 1.062 30 I CB 2.130 39.928 38.000 -0.336 0.000 1.238 30 I HN 0.725 nan 8.210 nan 0.000 0.426 31 N N 5.176 123.980 118.700 0.174 0.000 2.399 31 N HA 0.412 5.152 4.740 -0.000 0.000 0.280 31 N C -1.744 173.877 175.510 0.185 0.000 1.008 31 N CA -0.267 52.901 53.050 0.198 0.000 0.894 31 N CB 1.461 40.136 38.487 0.314 0.000 1.273 31 N HN 0.549 nan 8.380 nan 0.000 0.486 32 D N 1.404 121.889 120.400 0.142 0.000 2.736 32 D HA 0.107 4.747 4.640 -0.000 0.000 0.223 32 D C 0.332 176.701 176.300 0.116 0.000 1.231 32 D CA -0.298 53.799 54.000 0.160 0.000 0.818 32 D CB 2.345 43.282 40.800 0.227 0.000 1.587 32 D HN 0.443 nan 8.370 nan 0.000 0.463 33 T N 0.996 115.612 114.554 0.104 0.000 2.918 33 T HA 0.010 4.360 4.350 -0.000 0.000 0.271 33 T C 0.913 175.656 174.700 0.070 0.000 1.104 33 T CA 1.703 63.848 62.100 0.074 0.000 1.114 33 T CB -0.374 68.531 68.868 0.061 0.000 0.855 33 T HN 0.432 nan 8.240 nan 0.000 0.518 37 V N 0.541 120.480 119.914 0.042 0.000 2.380 37 V HA -0.213 3.907 4.120 -0.000 0.000 0.251 37 V C 2.845 178.980 176.094 0.067 0.000 1.063 37 V CA 2.616 64.941 62.300 0.042 0.000 1.055 37 V CB -0.747 31.095 31.823 0.030 0.000 0.657 37 V HN 0.740 nan 8.190 nan 0.000 0.455 38 K N -0.089 120.350 120.400 0.065 0.000 1.969 38 K HA -0.229 4.091 4.320 -0.000 0.000 0.216 38 K C 2.305 178.979 176.600 0.122 0.000 1.048 38 K CA 1.813 58.146 56.287 0.077 0.000 0.948 38 K CB -0.443 32.082 32.500 0.041 0.000 0.726 38 K HN 0.493 nan 8.250 nan 0.000 0.442 39 Q N 0.276 120.144 119.800 0.113 0.000 2.118 39 Q HA -0.236 4.104 4.340 -0.000 0.000 0.211 39 Q C 2.244 178.383 176.000 0.232 0.000 0.998 39 Q CA 1.934 57.832 55.803 0.158 0.000 0.872 39 Q CB -0.498 28.319 28.738 0.131 0.000 0.925 39 Q HN 0.412 nan 8.270 nan 0.000 0.414 40 A N 0.785 123.736 122.820 0.219 0.000 1.898 40 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 40 A C 2.337 180.104 177.584 0.305 0.000 1.181 40 A CA 1.775 53.995 52.037 0.305 0.000 0.620 40 A CB -0.644 18.396 19.000 0.067 0.000 0.819 40 A HN 0.368 nan 8.150 nan 0.000 0.442 41 S N -1.210 114.609 115.700 0.198 0.000 2.361 41 S HA -0.245 4.225 4.470 -0.000 0.000 0.214 41 S C 1.934 176.646 174.600 0.186 0.000 1.034 41 S CA 1.802 60.103 58.200 0.168 0.000 1.025 41 S CB -0.713 62.568 63.200 0.135 0.000 0.996 41 S HN 0.719 nan 8.310 nan 0.000 0.422 42 H N 1.380 120.522 119.070 0.121 0.000 2.314 42 H HA -0.149 4.407 4.556 -0.001 0.000 0.288 42 H C 1.902 177.313 175.328 0.139 0.000 1.091 42 H CA 2.680 58.828 56.048 0.166 0.000 1.155 42 H CB -0.808 29.071 29.762 0.196 0.000 1.362 42 H HN 0.378 nan 8.280 nan 0.000 0.530 43 L N -0.306 121.052 121.223 0.226 0.000 2.450 43 L HA -0.132 4.207 4.340 -0.000 0.000 0.224 43 L C 2.241 179.120 176.870 0.014 0.000 1.149 43 L CA 0.473 55.374 54.840 0.103 0.000 0.816 43 L CB -0.305 41.824 42.059 0.117 0.000 0.932 43 L HN 0.319 nan 8.230 nan 0.000 0.449 44 L N -0.163 121.103 121.223 0.071 0.000 2.307 44 L HA -0.066 4.274 4.340 -0.000 0.000 0.211 44 L C 2.287 179.148 176.870 -0.015 0.000 1.099 44 L CA 1.565 56.428 54.840 0.038 0.000 0.816 44 L CB -0.321 41.879 42.059 0.235 0.000 0.952 44 L HN -0.000 nan 8.230 nan 0.000 0.455 45 K N -0.776 119.565 120.400 -0.098 0.000 2.067 45 K HA -0.012 4.308 4.320 -0.000 0.000 0.203 45 K C -0.351 175.990 176.600 -0.432 0.000 1.048 45 K CA 1.065 57.169 56.287 -0.304 0.000 0.954 45 K CB -0.146 31.948 32.500 -0.677 0.000 0.737 45 K HN 0.234 nan 8.250 nan 0.000 0.444 46 Y N 1.289 121.535 120.300 -0.089 0.000 2.491 46 Y HA 0.335 4.885 4.550 -0.000 0.000 0.334 46 Y C -0.895 174.956 175.900 -0.080 0.000 0.969 46 Y CA -1.778 56.248 58.100 -0.123 0.000 1.241 46 Y CB 0.868 39.154 38.460 -0.290 0.000 1.105 46 Y HN -0.030 nan 8.280 nan 0.000 0.503 47 D N 0.262 120.714 120.400 0.087 0.000 2.256 47 D HA 0.340 4.980 4.640 -0.000 0.000 0.246 47 D C 0.403 176.731 176.300 0.047 0.000 1.042 47 D CA -0.297 53.729 54.000 0.044 0.000 0.841 47 D CB 1.763 42.570 40.800 0.011 0.000 1.223 47 D HN 0.352 nan 8.370 nan 0.000 0.470 48 S N 1.959 117.683 115.700 0.040 0.000 2.561 48 S HA 0.112 4.582 4.470 -0.000 0.000 0.225 48 S C 1.536 176.145 174.600 0.015 0.000 0.977 48 S CA 0.245 58.464 58.200 0.032 0.000 0.926 48 S CB 0.102 63.326 63.200 0.040 0.000 0.769 48 S HN 0.552 nan 8.310 nan 0.000 0.533 49 I N -0.535 120.040 120.570 0.009 0.000 3.971 49 I HA 0.178 4.348 4.170 -0.000 0.000 0.303 49 I C 1.095 177.193 176.117 -0.032 0.000 1.233 49 I CA 0.464 61.758 61.300 -0.010 0.000 1.346 49 I CB 0.298 38.298 38.000 -0.000 0.000 1.273 49 I HN 0.164 nan 8.210 nan 0.000 0.448 50 L N 0.752 121.962 121.223 -0.022 0.000 2.554 50 L HA 0.378 4.718 4.340 -0.000 0.000 0.225 50 L C 0.962 177.808 176.870 -0.039 0.000 1.104 50 L CA 0.191 54.995 54.840 -0.059 0.000 0.866 50 L CB -0.313 41.729 42.059 -0.028 0.000 1.047 50 L HN 0.347 nan 8.230 nan 0.000 0.468 51 G N 0.411 109.209 108.800 -0.002 0.000 2.814 51 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.677 51 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.677 51 G C -0.115 174.825 174.900 0.067 0.000 1.429 51 G CA -0.582 44.533 45.100 0.024 0.000 0.868 51 G HN 0.015 nan 8.290 nan 0.000 0.553 52 T N 1.351 115.967 114.554 0.104 0.000 2.891 52 T HA 0.246 4.595 4.350 -0.000 0.000 0.296 52 T C 0.452 175.233 174.700 0.135 0.000 1.025 52 T CA 0.752 62.932 62.100 0.134 0.000 1.149 52 T CB 0.299 69.269 68.868 0.171 0.000 1.007 52 T HN 0.961 nan 8.240 nan 0.000 0.528 53 F N 3.308 123.210 119.950 -0.080 0.000 2.467 53 F HA 0.217 4.744 4.527 -0.000 0.000 0.362 53 F C 0.503 176.263 175.800 -0.067 0.000 1.090 53 F CA -2.021 55.936 58.000 -0.071 0.000 1.202 53 F CB 0.306 39.247 39.000 -0.097 0.000 1.113 53 F HN 0.464 nan 8.300 nan 0.000 0.541 54 D N 5.031 125.336 120.400 -0.158 0.000 2.435 54 D HA 0.525 5.165 4.640 -0.000 0.000 0.230 54 D C -0.870 175.047 176.300 -0.639 0.000 1.215 54 D CA 0.483 54.310 54.000 -0.289 0.000 0.947 54 D CB -0.245 40.497 40.800 -0.097 0.000 1.048 54 D HN 0.806 nan 8.370 nan 0.000 0.512 55 A N 3.078 125.505 122.820 -0.655 0.000 2.550 55 A HA 0.323 4.643 4.320 -0.000 0.000 0.295 55 A C -1.417 175.932 177.584 -0.392 0.000 1.001 55 A CA -0.984 50.677 52.037 -0.626 0.000 0.660 55 A CB 0.638 18.929 19.000 -1.181 0.000 1.308 55 A HN 0.297 nan 8.150 nan 0.000 0.426 56 D N 0.642 120.898 120.400 -0.241 0.000 2.339 56 D HA 0.485 5.125 4.640 -0.000 0.000 0.241 56 D C -0.759 175.473 176.300 -0.112 0.000 1.183 56 D CA 0.510 54.427 54.000 -0.138 0.000 0.859 56 D CB 0.940 41.692 40.800 -0.080 0.000 1.067 56 D HN 0.371 nan 8.370 nan 0.000 0.484 57 V N 5.745 125.605 119.914 -0.089 0.000 2.304 57 V HA 0.281 4.401 4.120 -0.000 0.000 0.278 57 V C 0.155 176.245 176.094 -0.007 0.000 1.018 57 V CA -0.744 61.536 62.300 -0.032 0.000 0.814 57 V CB 0.723 32.543 31.823 -0.005 0.000 1.021 57 V HN 0.501 nan 8.190 nan 0.000 0.440 58 K N 2.042 122.448 120.400 0.009 0.000 2.238 58 K HA 0.817 5.137 4.320 -0.000 0.000 0.239 58 K C 0.017 176.638 176.600 0.034 0.000 0.987 58 K CA -0.663 55.640 56.287 0.025 0.000 0.857 58 K CB 1.882 34.393 32.500 0.019 0.000 1.154 58 K HN 0.489 nan 8.250 nan 0.000 0.439 59 T N -1.698 112.882 114.554 0.042 0.000 2.874 59 T HA 0.493 4.843 4.350 -0.000 0.000 0.281 59 T C 0.812 175.530 174.700 0.030 0.000 0.994 59 T CA -0.046 62.078 62.100 0.042 0.000 1.015 59 T CB 0.724 69.623 68.868 0.051 0.000 1.028 59 T HN 1.007 nan 8.240 nan 0.000 0.523 60 G N 1.266 110.076 108.800 0.017 0.000 2.869 60 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.780 60 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.780 60 G C 0.224 175.134 174.900 0.016 0.000 1.407 60 G CA 0.320 45.429 45.100 0.015 0.000 0.963 60 G HN 0.883 nan 8.290 nan 0.000 0.551 61 D N -0.671 119.738 120.400 0.014 0.000 2.388 61 D HA 0.131 4.771 4.640 -0.000 0.000 0.208 61 D C 1.432 177.740 176.300 0.013 0.000 1.035 61 D CA 1.058 55.066 54.000 0.014 0.000 0.875 61 D CB 0.462 41.269 40.800 0.012 0.000 0.984 61 D HN 0.240 nan 8.370 nan 0.000 0.508 62 S N 0.156 115.863 115.700 0.013 0.000 2.794 62 S HA 0.583 5.053 4.470 -0.000 0.000 0.244 62 S C -0.217 174.390 174.600 0.011 0.000 1.045 62 S CA -0.435 57.772 58.200 0.012 0.000 1.114 62 S CB 1.392 64.600 63.200 0.012 0.000 1.085 62 S HN 0.356 nan 8.310 nan 0.000 0.488 63 A N 1.617 124.442 122.820 0.009 0.000 2.566 63 A HA 0.858 5.177 4.320 -0.000 0.000 0.290 63 A C -1.606 175.981 177.584 0.005 0.000 1.071 63 A CA -0.924 51.115 52.037 0.004 0.000 0.658 63 A CB 0.838 19.844 19.000 0.010 0.000 1.285 63 A HN 0.553 nan 8.150 nan 0.000 0.427 64 I N -2.021 118.549 120.570 -0.000 0.000 2.994 64 I HA 0.874 5.044 4.170 -0.000 0.000 0.306 64 I C -0.551 175.573 176.117 0.012 0.000 1.195 64 I CA -0.683 60.623 61.300 0.009 0.000 1.001 64 I CB 2.164 40.168 38.000 0.006 0.000 1.244 64 I HN 0.646 nan 8.210 nan 0.000 0.437 65 S N 2.738 118.450 115.700 0.019 0.000 2.482 65 S HA 0.755 5.225 4.470 -0.000 0.000 0.303 65 S C -1.055 173.555 174.600 0.017 0.000 1.091 65 S CA -0.441 57.769 58.200 0.017 0.000 1.057 65 S CB 1.753 64.960 63.200 0.013 0.000 1.031 65 S HN 0.524 nan 8.310 nan 0.000 0.485 66 V N 4.758 124.683 119.914 0.019 0.000 2.340 66 V HA 0.368 4.488 4.120 -0.000 0.000 0.277 66 V C -0.661 175.428 176.094 -0.008 0.000 1.017 66 V CA -0.454 61.847 62.300 0.002 0.000 0.820 66 V CB 0.836 32.684 31.823 0.041 0.000 1.028 66 V HN 1.085 nan 8.190 nan 0.000 0.436 67 D N 4.210 124.587 120.400 -0.037 0.000 2.945 67 D HA -0.183 4.457 4.640 -0.000 0.000 0.225 67 D C 1.317 177.628 176.300 0.019 0.000 1.158 67 D CA 2.340 56.335 54.000 -0.008 0.000 0.805 67 D CB -1.074 39.756 40.800 0.051 0.000 1.098 67 D HN 1.208 nan 8.370 nan 0.000 0.426 68 G N -1.040 107.767 108.800 0.012 0.000 2.490 68 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.214 68 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.214 68 G C 0.366 175.280 174.900 0.023 0.000 1.151 68 G CA 0.187 45.297 45.100 0.016 0.000 0.684 68 G HN 0.395 nan 8.290 nan 0.000 0.518 69 K N 2.023 122.445 120.400 0.036 0.000 2.437 69 K HA 0.349 4.669 4.320 -0.000 0.000 0.277 69 K C 0.534 177.152 176.600 0.030 0.000 1.073 69 K CA 0.415 56.725 56.287 0.038 0.000 1.105 69 K CB 0.260 32.796 32.500 0.060 0.000 0.881 69 K HN 0.382 nan 8.250 nan 0.000 0.475 70 V N 6.546 126.473 119.914 0.022 0.000 2.644 70 V HA 0.477 4.596 4.120 -0.000 0.000 0.295 70 V C 0.649 176.752 176.094 0.015 0.000 1.053 70 V CA -0.696 61.614 62.300 0.018 0.000 0.987 70 V CB 1.217 33.050 31.823 0.016 0.000 1.006 70 V HN 0.570 nan 8.190 nan 0.000 0.472 71 I N 2.862 123.437 120.570 0.008 0.000 2.619 71 I HA 0.439 4.609 4.170 -0.000 0.000 0.292 71 I C -0.289 175.825 176.117 -0.005 0.000 1.100 71 I CA -0.794 60.506 61.300 -0.001 0.000 1.043 71 I CB 2.375 40.364 38.000 -0.018 0.000 1.239 71 I HN 0.505 nan 8.210 nan 0.000 0.420 72 K N 3.810 124.216 120.400 0.009 0.000 2.174 72 K HA 0.625 4.945 4.320 -0.000 0.000 0.275 72 K C -1.081 175.523 176.600 0.007 0.000 1.015 72 K CA -0.600 55.698 56.287 0.018 0.000 0.933 72 K CB 2.078 34.606 32.500 0.046 0.000 1.025 72 K HN 0.254 nan 8.250 nan 0.000 0.463 73 V N 4.087 124.001 119.914 -0.000 0.000 2.407 73 V HA 0.242 4.362 4.120 -0.000 0.000 0.291 73 V C -0.040 176.063 176.094 0.015 0.000 1.018 73 V CA -0.736 61.557 62.300 -0.012 0.000 0.842 73 V CB 1.333 33.134 31.823 -0.037 0.000 0.996 73 V HN 0.629 nan 8.190 nan 0.000 0.426 74 V N 2.363 122.297 119.914 0.033 0.000 3.229 74 V HA 0.919 5.039 4.120 -0.000 0.000 0.310 74 V C -0.095 176.014 176.094 0.024 0.000 1.206 74 V CA -0.739 61.571 62.300 0.018 0.000 1.051 74 V CB 2.409 34.230 31.823 -0.003 0.000 1.183 74 V HN 0.723 nan 8.190 nan 0.000 0.466 75 S N 0.940 116.643 115.700 0.004 0.000 2.417 75 S HA 0.394 4.864 4.470 -0.000 0.000 0.189 75 S C -1.467 173.133 174.600 -0.000 0.000 1.005 75 S CA -0.489 57.722 58.200 0.019 0.000 1.116 75 S CB 0.107 63.324 63.200 0.029 0.000 1.343 75 S HN 0.874 nan 8.310 nan 0.000 0.406 76 D N 1.484 121.878 120.400 -0.010 0.000 2.593 76 D HA 0.280 4.920 4.640 -0.000 0.000 0.251 76 D C 0.750 177.059 176.300 0.015 0.000 1.140 76 D CA -0.578 53.407 54.000 -0.025 0.000 0.855 76 D CB 1.319 42.066 40.800 -0.088 0.000 1.267 76 D HN 0.234 nan 8.370 nan 0.000 0.532 77 R N 1.292 121.812 120.500 0.033 0.000 2.341 77 R HA -0.043 4.297 4.340 -0.000 0.000 0.213 77 R C 0.475 176.842 176.300 0.112 0.000 1.082 77 R CA 0.499 56.646 56.100 0.078 0.000 1.017 77 R CB 0.138 30.472 30.300 0.055 0.000 0.860 77 R HN 0.217 nan 8.270 nan 0.000 0.473 78 N N 0.261 118.977 118.700 0.027 0.000 2.483 78 N HA 0.139 4.879 4.740 -0.000 0.000 0.267 78 N C -2.275 173.143 175.510 -0.153 0.000 0.998 78 N CA -2.076 50.955 53.050 -0.032 0.000 0.918 78 N CB 2.047 40.505 38.487 -0.048 0.000 1.215 78 N HN -0.264 nan 8.380 nan 0.000 0.500 79 P HA -0.223 nan 4.420 nan 0.000 0.214 79 P C 1.667 178.723 177.300 -0.407 0.000 1.169 79 P CA 1.791 64.621 63.100 -0.449 0.000 0.908 79 P CB 0.103 31.288 31.700 -0.859 0.000 0.791 80 V N -1.852 117.866 119.914 -0.328 0.000 2.409 80 V HA -0.379 3.741 4.120 -0.000 0.000 0.261 80 V C 1.650 177.606 176.094 -0.229 0.000 1.099 80 V CA 2.714 64.875 62.300 -0.232 0.000 1.100 80 V CB -1.955 29.770 31.823 -0.164 0.000 0.677 80 V HN 0.055 nan 8.190 nan 0.000 0.460 81 N N 0.692 119.248 118.700 -0.240 0.000 2.250 81 N HA 0.165 4.905 4.740 -0.000 0.000 0.181 81 N C 0.597 175.912 175.510 -0.324 0.000 1.017 81 N CA 0.787 53.704 53.050 -0.222 0.000 0.866 81 N CB -0.639 37.747 38.487 -0.168 0.000 0.985 81 N HN 0.584 nan 8.380 nan 0.000 0.429 82 L N 2.570 123.486 121.223 -0.512 0.000 2.628 82 L HA -0.011 4.329 4.340 -0.000 0.000 0.292 82 L C -1.648 174.783 176.870 -0.732 0.000 1.250 82 L CA -0.679 53.651 54.840 -0.850 0.000 0.892 82 L CB -0.164 40.906 42.059 -1.649 0.000 1.138 82 L HN 0.086 nan 8.230 nan 0.000 0.502 83 P HA -0.053 nan 4.420 nan 0.000 0.225 83 P C 0.534 177.928 177.300 0.157 0.000 1.768 83 P CA 0.170 63.195 63.100 -0.125 0.000 0.943 83 P CB -0.171 31.504 31.700 -0.041 0.000 1.936 84 W N 1.004 122.327 121.300 0.038 0.000 2.381 84 W HA -0.077 4.582 4.660 -0.001 0.000 0.301 84 W C 2.467 179.012 176.519 0.045 0.000 1.205 84 W CA 0.578 57.953 57.345 0.050 0.000 1.285 84 W CB -0.752 28.753 29.460 0.075 0.000 1.133 84 W HN 0.184 nan 8.180 nan 0.000 0.521 85 G N 0.332 109.299 108.800 0.278 0.000 2.402 85 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.216 85 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.216 85 G C 1.087 176.068 174.900 0.135 0.000 1.162 85 G CA 1.330 46.532 45.100 0.171 0.000 0.777 85 G HN 0.114 nan 8.290 nan 0.000 0.539 86 D N 0.601 121.070 120.400 0.116 0.000 2.149 86 D HA -0.074 4.566 4.640 -0.000 0.000 0.198 86 D C 2.369 178.731 176.300 0.103 0.000 0.990 86 D CA 0.939 54.992 54.000 0.088 0.000 0.839 86 D CB -0.109 40.729 40.800 0.063 0.000 0.948 86 D HN 0.353 nan 8.370 nan 0.000 0.460 87 M N -0.586 119.104 119.600 0.150 0.000 2.495 87 M HA 0.169 4.649 4.480 -0.000 0.000 0.237 87 M C 0.769 177.135 176.300 0.109 0.000 1.131 87 M CA 0.155 55.535 55.300 0.134 0.000 1.032 87 M CB 0.868 33.576 32.600 0.180 0.000 1.513 87 M HN -0.066 nan 8.290 nan 0.000 0.488 88 G N 2.516 111.389 108.800 0.121 0.000 2.333 88 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.296 88 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.296 88 G C -0.242 174.704 174.900 0.077 0.000 1.059 88 G CA -0.415 44.745 45.100 0.101 0.000 1.050 88 G HN 0.369 nan 8.290 nan 0.000 0.508 89 I N 0.918 121.536 120.570 0.079 0.000 2.494 89 I HA 0.124 4.294 4.170 -0.000 0.000 0.289 89 I C 0.951 177.060 176.117 -0.013 0.000 1.106 89 I CA -0.246 61.027 61.300 -0.045 0.000 1.369 89 I CB 0.871 38.744 38.000 -0.212 0.000 1.410 89 I HN 0.131 nan 8.210 nan 0.000 0.523 90 D N 4.991 125.376 120.400 -0.024 0.000 2.213 90 D HA 0.058 4.697 4.640 -0.000 0.000 0.205 90 D C 0.309 176.637 176.300 0.046 0.000 0.961 90 D CA 0.914 54.964 54.000 0.083 0.000 0.853 90 D CB 0.353 41.101 40.800 -0.086 0.000 0.967 90 D HN 0.288 nan 8.370 nan 0.000 0.496 91 L N 0.018 121.173 121.223 -0.114 0.000 2.445 91 L HA 0.505 4.845 4.340 -0.000 0.000 0.262 91 L C -1.655 175.047 176.870 -0.280 0.000 0.974 91 L CA -0.985 53.773 54.840 -0.136 0.000 0.822 91 L CB 2.354 44.343 42.059 -0.117 0.000 1.339 91 L HN -0.301 nan 8.230 nan 0.000 0.409 92 V N 5.708 125.436 119.914 -0.311 0.000 2.487 92 V HA 0.486 4.606 4.120 -0.000 0.000 0.298 92 V C -0.381 175.501 176.094 -0.353 0.000 1.028 92 V CA -0.525 61.503 62.300 -0.453 0.000 0.860 92 V CB 1.982 33.416 31.823 -0.648 0.000 0.991 92 V HN 0.531 nan 8.190 nan 0.000 0.427 93 I N 4.338 124.701 120.570 -0.345 0.000 2.241 93 I HA 0.244 4.414 4.170 -0.000 0.000 0.294 93 I C 0.594 176.578 176.117 -0.223 0.000 1.145 93 I CA -0.430 60.666 61.300 -0.339 0.000 1.261 93 I CB 0.568 38.226 38.000 -0.569 0.000 1.475 93 I HN 0.672 nan 8.210 nan 0.000 0.533 94 E N 4.737 124.843 120.200 -0.157 0.000 1.795 94 E HA 0.253 4.602 4.350 -0.000 0.000 0.261 94 E C 0.728 177.349 176.600 0.034 0.000 1.238 94 E CA -0.019 56.375 56.400 -0.009 0.000 1.001 94 E CB -0.076 29.663 29.700 0.064 0.000 1.065 94 E HN 0.647 nan 8.360 nan 0.000 0.418 95 G N 2.948 111.772 108.800 0.041 0.000 4.662 95 G HA2 0.160 4.120 3.960 -0.000 0.000 0.328 95 G HA3 0.160 4.120 3.960 -0.000 0.000 0.328 95 G C 0.643 175.581 174.900 0.062 0.000 1.451 95 G CA 0.072 45.197 45.100 0.041 0.000 1.154 95 G HN 0.502 nan 8.290 nan 0.000 0.547 96 T N -3.510 111.078 114.554 0.057 0.000 2.964 96 T HA 0.368 4.717 4.350 -0.000 0.000 0.249 96 T C 1.880 176.542 174.700 -0.063 0.000 1.000 96 T CA 1.048 63.152 62.100 0.007 0.000 0.992 96 T CB 0.357 69.215 68.868 -0.017 0.000 1.087 96 T HN 1.427 nan 8.240 nan 0.000 0.489 97 G N 0.824 109.591 108.800 -0.056 0.000 2.176 97 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.253 97 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.253 97 G C 0.927 175.753 174.900 -0.124 0.000 0.979 97 G CA 0.706 45.766 45.100 -0.067 0.000 0.641 97 G HN 1.453 nan 8.290 nan 0.000 0.530 98 V N -3.576 116.181 119.914 -0.261 0.000 2.908 98 V HA 0.553 4.673 4.120 -0.000 0.000 0.240 98 V C 1.413 177.355 176.094 -0.252 0.000 1.117 98 V CA 0.698 62.779 62.300 -0.366 0.000 1.133 98 V CB -0.426 30.992 31.823 -0.675 0.000 0.857 98 V HN 0.305 nan 8.190 nan 0.000 0.478 99 F N 3.143 123.127 119.950 0.057 0.000 2.567 99 F HA 0.494 5.021 4.527 -0.000 0.000 0.352 99 F C 1.037 176.877 175.800 0.065 0.000 1.229 99 F CA -0.175 57.866 58.000 0.069 0.000 1.228 99 F CB 0.859 39.928 39.000 0.116 0.000 1.568 99 F HN 0.137 nan 8.300 nan 0.000 0.634 100 V N -2.351 117.669 119.914 0.176 0.000 3.380 100 V HA 0.241 4.361 4.120 -0.000 0.000 0.307 100 V C -0.357 175.789 176.094 0.087 0.000 1.434 100 V CA -0.351 62.013 62.300 0.106 0.000 1.075 100 V CB -0.650 31.204 31.823 0.052 0.000 0.954 100 V HN 0.431 nan 8.190 nan 0.000 0.444 101 D N -1.806 118.660 120.400 0.109 0.000 2.423 101 D HA 0.459 5.099 4.640 -0.000 0.000 0.235 101 D C 1.062 177.405 176.300 0.072 0.000 1.011 101 D CA -0.937 53.108 54.000 0.074 0.000 0.963 101 D CB 1.261 42.100 40.800 0.065 0.000 1.349 101 D HN -0.290 nan 8.370 nan 0.000 0.508 102 R N 0.715 121.243 120.500 0.046 0.000 2.179 102 R HA -0.203 4.136 4.340 -0.000 0.000 0.238 102 R C 1.081 177.404 176.300 0.037 0.000 1.119 102 R CA 2.154 58.276 56.100 0.036 0.000 0.915 102 R CB -1.080 29.234 30.300 0.022 0.000 0.870 102 R HN 0.655 nan 8.270 nan 0.000 0.432 103 D N -0.991 119.429 120.400 0.034 0.000 2.126 103 D HA -0.153 4.486 4.640 -0.000 0.000 0.190 103 D C 1.865 178.173 176.300 0.013 0.000 1.001 103 D CA 1.834 55.847 54.000 0.022 0.000 0.841 103 D CB -0.660 40.157 40.800 0.028 0.000 0.949 103 D HN 0.475 nan 8.370 nan 0.000 0.446 104 G N 0.397 109.235 108.800 0.064 0.000 2.484 104 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.215 104 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.215 104 G C 1.705 176.582 174.900 -0.038 0.000 1.219 104 G CA 1.404 46.547 45.100 0.071 0.000 0.791 104 G HN 0.395 nan 8.290 nan 0.000 0.550 105 A N 0.830 123.723 122.820 0.121 0.000 1.986 105 A HA 0.050 4.370 4.320 -0.000 0.000 0.220 105 A C 2.675 180.329 177.584 0.116 0.000 1.171 105 A CA 2.282 54.426 52.037 0.178 0.000 0.640 105 A CB -1.139 17.959 19.000 0.163 0.000 0.811 105 A HN 0.660 nan 8.150 nan 0.000 0.451 106 G N -0.115 108.709 108.800 0.040 0.000 2.440 106 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.218 106 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.218 106 G C 1.549 176.441 174.900 -0.015 0.000 1.154 106 G CA 1.102 46.217 45.100 0.025 0.000 0.767 106 G HN 0.627 nan 8.290 nan 0.000 0.552 107 K N -0.307 120.010 120.400 -0.138 0.000 2.293 107 K HA -0.175 4.145 4.320 -0.000 0.000 0.204 107 K C 2.096 178.587 176.600 -0.182 0.000 1.045 107 K CA 1.190 57.342 56.287 -0.227 0.000 0.933 107 K CB -0.225 32.015 32.500 -0.434 0.000 0.736 107 K HN 0.404 nan 8.250 nan 0.000 0.463 108 H N 0.522 119.588 119.070 -0.006 0.000 2.363 108 H HA 0.010 4.565 4.556 -0.000 0.000 0.301 108 H C 2.182 177.634 175.328 0.207 0.000 1.074 108 H CA 1.055 57.218 56.048 0.191 0.000 1.354 108 H CB -0.053 29.827 29.762 0.197 0.000 1.397 108 H HN 0.128 nan 8.280 nan 0.000 0.516 109 L N 0.648 122.005 121.223 0.223 0.000 2.042 109 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 109 L C 2.673 179.613 176.870 0.118 0.000 1.076 109 L CA 1.269 56.199 54.840 0.150 0.000 0.749 109 L CB -0.491 41.622 42.059 0.089 0.000 0.893 109 L HN 0.248 nan 8.230 nan 0.000 0.432 110 Q N 0.008 119.846 119.800 0.064 0.000 2.096 110 Q HA -0.202 4.138 4.340 -0.000 0.000 0.204 110 Q C 2.333 178.353 176.000 0.034 0.000 0.982 110 Q CA 1.584 57.402 55.803 0.025 0.000 0.850 110 Q CB -0.363 28.359 28.738 -0.026 0.000 0.901 110 Q HN 0.575 nan 8.270 nan 0.000 0.422 111 A N 0.113 122.958 122.820 0.041 0.000 2.234 111 A HA 0.039 4.359 4.320 -0.000 0.000 0.216 111 A C 1.553 179.223 177.584 0.142 0.000 1.167 111 A CA 1.261 53.301 52.037 0.006 0.000 0.698 111 A CB -0.570 18.333 19.000 -0.162 0.000 0.779 111 A HN 0.570 nan 8.150 nan 0.000 0.475 112 G N -3.046 105.864 108.800 0.184 0.000 2.184 112 G HA2 0.180 4.140 3.960 -0.000 0.000 0.206 112 G HA3 0.180 4.140 3.960 -0.000 0.000 0.206 112 G C 0.349 175.391 174.900 0.237 0.000 0.995 112 G CA 0.178 45.391 45.100 0.189 0.000 0.651 112 G HN 1.546 nan 8.290 nan 0.000 0.511 113 A N -0.047 122.956 122.820 0.306 0.000 2.351 113 A HA 0.743 5.062 4.320 -0.000 0.000 0.257 113 A C 1.207 178.873 177.584 0.137 0.000 1.087 113 A CA 0.940 53.093 52.037 0.194 0.000 0.798 113 A CB 0.478 19.572 19.000 0.156 0.000 1.033 113 A HN 0.343 nan 8.150 nan 0.000 0.488 114 K N 0.355 120.825 120.400 0.117 0.000 2.168 114 K HA 0.103 4.423 4.320 -0.000 0.000 0.201 114 K C 0.134 176.795 176.600 0.102 0.000 1.049 114 K CA 0.901 57.268 56.287 0.133 0.000 0.974 114 K CB 0.121 32.766 32.500 0.242 0.000 0.792 114 K HN 0.604 nan 8.250 nan 0.000 0.463 115 K N 0.758 121.218 120.400 0.100 0.000 2.482 115 K HA 0.448 4.768 4.320 -0.000 0.000 0.257 115 K C -1.449 175.149 176.600 -0.003 0.000 0.969 115 K CA -0.715 55.614 56.287 0.070 0.000 0.842 115 K CB 3.080 35.665 32.500 0.141 0.000 1.359 115 K HN -0.272 nan 8.250 nan 0.000 0.441 116 V N 2.985 122.897 119.914 -0.004 0.000 2.419 116 V HA 0.257 4.377 4.120 -0.000 0.000 0.287 116 V C -0.698 175.369 176.094 -0.045 0.000 1.017 116 V CA -0.739 61.525 62.300 -0.060 0.000 0.844 116 V CB 1.426 33.242 31.823 -0.011 0.000 1.011 116 V HN 0.613 nan 8.190 nan 0.000 0.429 117 L N 6.285 127.453 121.223 -0.091 0.000 2.261 117 L HA 0.536 4.876 4.340 -0.000 0.000 0.289 117 L C -0.304 176.523 176.870 -0.072 0.000 1.059 117 L CA -0.286 54.507 54.840 -0.078 0.000 0.816 117 L CB 0.650 42.637 42.059 -0.120 0.000 1.191 117 L HN 0.531 nan 8.230 nan 0.000 0.431 118 I N 4.490 125.048 120.570 -0.019 0.000 2.322 118 I HA 0.015 4.185 4.170 -0.000 0.000 0.292 118 I C 1.247 177.386 176.117 0.037 0.000 1.060 118 I CA -0.206 61.103 61.300 0.015 0.000 1.309 118 I CB 1.334 39.358 38.000 0.040 0.000 1.415 118 I HN 0.617 nan 8.210 nan 0.000 0.492 119 T N 2.931 117.512 114.554 0.045 0.000 3.722 119 T HA 0.426 4.776 4.350 -0.000 0.000 0.247 119 T C 0.256 175.060 174.700 0.173 0.000 1.004 119 T CA -0.194 61.998 62.100 0.153 0.000 0.947 119 T CB -0.414 68.536 68.868 0.135 0.000 1.114 119 T HN 0.679 nan 8.240 nan 0.000 0.633 120 A N 0.435 123.319 122.820 0.106 0.000 2.536 120 A HA 0.801 5.120 4.320 -0.000 0.000 0.293 120 A C -2.848 174.756 177.584 0.033 0.000 1.119 120 A CA -1.720 50.338 52.037 0.034 0.000 0.654 120 A CB 0.433 19.432 19.000 -0.001 0.000 1.291 120 A HN 0.178 nan 8.150 nan 0.000 0.439 121 P HA 0.316 nan 4.420 nan 0.000 0.339 121 P C -0.716 176.583 177.300 -0.002 0.000 1.413 121 P CA 0.320 63.418 63.100 -0.004 0.000 0.833 121 P CB 0.258 31.945 31.700 -0.021 0.000 2.004 122 K N -1.059 119.345 120.400 0.007 0.000 2.615 122 K HA 0.578 4.898 4.320 -0.000 0.000 0.249 122 K C -0.214 176.390 176.600 0.005 0.000 0.977 122 K CA 0.240 56.531 56.287 0.006 0.000 0.833 122 K CB 0.771 33.280 32.500 0.015 0.000 1.208 122 K HN 0.672 nan 8.250 nan 0.000 0.443 123 G N 3.031 111.830 108.800 -0.002 0.000 2.475 123 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.223 123 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.223 123 G C -1.279 173.614 174.900 -0.011 0.000 1.201 123 G CA -0.093 45.005 45.100 -0.003 0.000 0.962 123 G HN 0.695 nan 8.290 nan 0.000 0.586 124 D N 1.205 121.599 120.400 -0.009 0.000 2.468 124 D HA 0.578 5.218 4.640 -0.000 0.000 0.218 124 D C 0.306 176.593 176.300 -0.021 0.000 1.155 124 D CA -0.087 53.903 54.000 -0.016 0.000 0.924 124 D CB -0.414 40.380 40.800 -0.010 0.000 1.029 124 D HN 0.602 nan 8.370 nan 0.000 0.515 125 I N 3.154 123.700 120.570 -0.039 0.000 2.752 125 I HA 0.306 4.476 4.170 -0.000 0.000 0.295 125 I C -2.282 173.765 176.117 -0.117 0.000 1.219 125 I CA -2.489 58.777 61.300 -0.056 0.000 1.030 125 I CB 2.463 40.440 38.000 -0.040 0.000 1.259 125 I HN 0.124 nan 8.210 nan 0.000 0.423 126 P HA 0.145 nan 4.420 nan 0.000 0.266 126 P C -0.964 176.003 177.300 -0.554 0.000 1.215 126 P CA 0.164 63.029 63.100 -0.390 0.000 0.763 126 P CB 0.420 31.908 31.700 -0.353 0.000 0.806 127 T N 3.976 118.205 114.554 -0.540 0.000 2.779 127 T HA 0.489 4.839 4.350 -0.000 0.000 0.280 127 T C -0.809 173.665 174.700 -0.376 0.000 0.987 127 T CA -0.182 61.703 62.100 -0.359 0.000 0.966 127 T CB 0.271 69.049 68.868 -0.151 0.000 0.933 127 T HN 0.102 nan 8.240 nan 0.000 0.442 128 Y N 0.922 121.233 120.300 0.018 0.000 2.442 128 Y HA 0.559 5.109 4.550 -0.000 0.000 0.344 128 Y C -0.366 175.532 175.900 -0.004 0.000 0.976 128 Y CA -1.471 56.636 58.100 0.011 0.000 1.040 128 Y CB 1.650 40.115 38.460 0.007 0.000 1.228 128 Y HN 0.298 nan 8.280 nan 0.000 0.451 129 V N 3.680 123.690 119.914 0.161 0.000 2.305 129 V HA 0.196 4.316 4.120 -0.000 0.000 0.275 129 V C -0.385 175.738 176.094 0.048 0.000 1.020 129 V CA -1.189 61.158 62.300 0.078 0.000 0.811 129 V CB 0.864 32.718 31.823 0.052 0.000 1.031 129 V HN 0.636 nan 8.190 nan 0.000 0.439 130 V N 4.877 124.802 119.914 0.019 0.000 2.798 130 V HA 0.182 4.302 4.120 -0.000 0.000 0.295 130 V C 1.595 177.693 176.094 0.006 0.000 1.066 130 V CA 1.882 64.178 62.300 -0.006 0.000 1.244 130 V CB -0.876 30.926 31.823 -0.035 0.000 0.829 130 V HN 1.286 nan 8.190 nan 0.000 0.464 131 G N 3.264 112.071 108.800 0.012 0.000 2.253 131 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.209 131 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.209 131 G C 0.333 175.251 174.900 0.030 0.000 0.997 131 G CA 0.041 45.154 45.100 0.022 0.000 0.640 131 G HN 0.756 nan 8.290 nan 0.000 0.496 132 V N 0.915 120.849 119.914 0.032 0.000 3.645 132 V HA 0.307 4.427 4.120 -0.000 0.000 0.275 132 V C 0.948 177.070 176.094 0.047 0.000 1.356 132 V CA 1.484 63.806 62.300 0.037 0.000 1.051 132 V CB -0.176 31.666 31.823 0.031 0.000 0.828 132 V HN 0.953 nan 8.190 nan 0.000 0.441 133 N N -0.308 118.423 118.700 0.052 0.000 3.503 133 N HA -0.088 4.652 4.740 -0.000 0.000 0.145 133 N C 0.775 176.297 175.510 0.020 0.000 1.029 133 N CA 0.378 53.464 53.050 0.060 0.000 2.824 133 N CB -0.376 38.177 38.487 0.110 0.000 1.282 133 N HN 0.274 nan 8.380 nan 0.000 0.780 134 E N 1.050 121.232 120.200 -0.030 0.000 2.418 134 E HA -0.146 4.204 4.350 -0.000 0.000 0.197 134 E C 0.640 177.151 176.600 -0.147 0.000 1.026 134 E CA 0.884 57.203 56.400 -0.134 0.000 0.862 134 E CB -0.018 29.631 29.700 -0.086 0.000 0.799 134 E HN 0.653 nan 8.360 nan 0.000 0.518 135 E N 0.641 120.799 120.200 -0.071 0.000 2.427 135 E HA 0.022 4.372 4.350 -0.000 0.000 0.196 135 E C 1.900 178.462 176.600 -0.064 0.000 1.028 135 E CA 0.612 56.984 56.400 -0.046 0.000 0.864 135 E CB -0.070 29.621 29.700 -0.016 0.000 0.813 135 E HN 0.476 nan 8.360 nan 0.000 0.514 136 G N 0.629 109.377 108.800 -0.087 0.000 2.471 136 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.219 136 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.219 136 G C 0.351 175.184 174.900 -0.112 0.000 1.125 136 G CA -0.031 45.057 45.100 -0.020 0.000 0.775 136 G HN 0.203 nan 8.290 nan 0.000 0.548 137 Y N 2.714 122.659 120.300 -0.593 0.000 2.457 137 Y HA 0.394 4.943 4.550 -0.000 0.000 0.341 137 Y C 0.342 176.153 175.900 -0.148 0.000 1.240 137 Y CA -0.068 57.707 58.100 -0.542 0.000 1.437 137 Y CB 0.830 38.897 38.460 -0.654 0.000 1.328 137 Y HN 0.069 nan 8.280 nan 0.000 0.588 138 T N 1.408 115.375 114.554 -0.978 0.000 3.041 138 T HA 0.140 4.489 4.350 -0.000 0.000 0.321 138 T C 0.025 174.153 174.700 -0.953 0.000 1.184 138 T CA -0.718 60.949 62.100 -0.722 0.000 1.050 138 T CB 0.848 69.539 68.868 -0.296 0.000 1.159 138 T HN 0.808 nan 8.240 nan 0.000 0.469 139 H N 2.382 121.063 119.070 -0.649 0.000 2.554 139 H HA 0.025 4.581 4.556 -0.000 0.000 0.290 139 H C 1.970 177.148 175.328 -0.250 0.000 1.058 139 H CA 1.900 57.731 56.048 -0.362 0.000 1.224 139 H CB -0.233 29.393 29.762 -0.226 0.000 1.359 139 H HN 0.814 nan 8.280 nan 0.000 0.589 140 A N -0.178 122.483 122.820 -0.266 0.000 1.969 140 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 140 A C 0.886 178.379 177.584 -0.151 0.000 1.169 140 A CA 0.885 52.815 52.037 -0.177 0.000 0.635 140 A CB 0.019 18.952 19.000 -0.110 0.000 0.810 140 A HN 0.451 nan 8.150 nan 0.000 0.445 141 D N 0.670 121.001 120.400 -0.115 0.000 2.417 141 D HA 0.150 4.790 4.640 -0.000 0.000 0.250 141 D C 1.124 177.441 176.300 0.030 0.000 1.166 141 D CA 1.051 55.068 54.000 0.027 0.000 0.881 141 D CB 1.159 42.086 40.800 0.212 0.000 1.164 141 D HN 0.438 nan 8.370 nan 0.000 0.467 142 T N -0.511 114.051 114.554 0.012 0.000 3.037 142 T HA 0.184 4.534 4.350 -0.000 0.000 0.251 142 T C 0.961 175.689 174.700 0.047 0.000 1.079 142 T CA 0.112 62.218 62.100 0.010 0.000 1.067 142 T CB 0.416 69.281 68.868 -0.005 0.000 0.948 142 T HN 0.320 nan 8.240 nan 0.000 0.496 143 I N 2.472 123.075 120.570 0.055 0.000 2.500 143 I HA 0.503 4.673 4.170 -0.000 0.000 0.286 143 I C -0.990 175.151 176.117 0.041 0.000 1.063 143 I CA -1.335 59.993 61.300 0.047 0.000 1.062 143 I CB 2.116 40.138 38.000 0.037 0.000 1.223 143 I HN 0.267 nan 8.210 nan 0.000 0.435 144 I N 2.654 123.249 120.570 0.041 0.000 2.785 144 I HA 0.772 4.942 4.170 -0.000 0.000 0.302 144 I C -0.319 175.788 176.117 -0.017 0.000 1.069 144 I CA -0.616 60.686 61.300 0.003 0.000 1.045 144 I CB 2.364 40.427 38.000 0.105 0.000 1.236 144 I HN 0.506 nan 8.210 nan 0.000 0.429 145 S N 1.951 117.617 115.700 -0.056 0.000 2.482 145 S HA 0.383 4.853 4.470 -0.000 0.000 0.303 145 S C -0.202 174.400 174.600 0.003 0.000 1.091 145 S CA -0.659 57.531 58.200 -0.016 0.000 1.057 145 S CB 1.505 64.693 63.200 -0.019 0.000 1.031 145 S HN 0.775 nan 8.310 nan 0.000 0.485 146 N N 2.581 121.314 118.700 0.054 0.000 2.389 146 N HA 0.412 5.152 4.740 -0.000 0.000 0.237 146 N C 0.663 176.272 175.510 0.165 0.000 1.148 146 N CA 0.671 53.765 53.050 0.073 0.000 0.854 146 N CB -0.611 37.869 38.487 -0.011 0.000 1.115 146 N HN 1.146 nan 8.380 nan 0.000 0.492 147 A N -0.764 122.123 122.820 0.112 0.000 6.484 147 A HA -0.183 4.137 4.320 -0.000 0.000 0.261 147 A C 0.446 178.103 177.584 0.121 0.000 2.084 147 A CA 0.668 52.760 52.037 0.091 0.000 0.721 147 A CB -1.986 17.056 19.000 0.069 0.000 1.059 147 A HN 0.774 nan 8.150 nan 0.000 0.382 148 S N -1.386 114.324 115.700 0.017 0.000 2.693 148 S HA 0.462 4.932 4.470 -0.000 0.000 0.276 148 S C 1.506 176.022 174.600 -0.140 0.000 1.192 148 S CA -0.057 58.073 58.200 -0.116 0.000 0.994 148 S CB 0.779 63.911 63.200 -0.113 0.000 1.012 148 S HN 2.259 nan 8.310 nan 0.000 0.550 149 C N -0.527 118.591 119.300 -0.303 0.000 2.425 149 C HA -0.009 4.451 4.460 -0.000 0.000 0.277 149 C C 2.450 177.387 174.990 -0.089 0.000 1.280 149 C CA 0.932 59.877 59.018 -0.121 0.000 1.744 149 C CB -2.261 25.483 27.740 0.008 0.000 1.989 149 C HN 0.891 nan 8.230 nan 0.000 0.491 150 T N 1.564 116.040 114.554 -0.129 0.000 2.698 150 T HA -0.102 4.248 4.350 -0.000 0.000 0.260 150 T C 1.953 176.493 174.700 -0.267 0.000 1.044 150 T CA 2.356 64.296 62.100 -0.267 0.000 1.149 150 T CB -0.815 67.978 68.868 -0.124 0.000 0.864 150 T HN 0.636 nan 8.240 nan 0.000 0.419 151 T N 2.129 116.596 114.554 -0.146 0.000 2.653 151 T HA -0.179 4.171 4.350 -0.000 0.000 0.268 151 T C 1.903 176.544 174.700 -0.099 0.000 1.035 151 T CA 1.628 63.662 62.100 -0.109 0.000 1.154 151 T CB -0.660 68.174 68.868 -0.057 0.000 0.862 151 T HN 0.384 nan 8.240 nan 0.000 0.441 152 N N -0.467 118.207 118.700 -0.043 0.000 2.513 152 N HA -0.088 4.652 4.740 -0.000 0.000 0.187 152 N C 1.869 177.340 175.510 -0.064 0.000 1.056 152 N CA 0.890 53.942 53.050 0.004 0.000 0.907 152 N CB -0.123 38.451 38.487 0.145 0.000 0.954 152 N HN 0.521 nan 8.380 nan 0.000 0.445 153 C N -1.367 117.809 119.300 -0.207 0.000 2.587 153 C HA 0.236 4.696 4.460 -0.000 0.000 0.287 153 C C 2.295 177.242 174.990 -0.071 0.000 1.374 153 C CA -0.266 58.623 59.018 -0.214 0.000 1.770 153 C CB -1.157 26.157 27.740 -0.709 0.000 2.137 153 C HN 0.393 nan 8.230 nan 0.000 0.550 154 L N 2.526 123.642 121.223 -0.179 0.000 2.079 154 L HA 0.057 4.396 4.340 -0.000 0.000 0.210 154 L C 2.651 179.226 176.870 -0.492 0.000 1.081 154 L CA 2.471 57.109 54.840 -0.336 0.000 0.752 154 L CB -1.142 40.764 42.059 -0.254 0.000 0.896 154 L HN 0.507 nan 8.230 nan 0.000 0.433 155 A N -0.103 122.569 122.820 -0.247 0.000 1.841 155 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 155 A C 0.166 177.666 177.584 -0.139 0.000 1.199 155 A CA 1.946 53.875 52.037 -0.179 0.000 0.621 155 A CB -2.090 16.860 19.000 -0.083 0.000 0.835 155 A HN 0.393 nan 8.150 nan 0.000 0.445 156 P HA -0.240 nan 4.420 nan 0.000 0.219 156 P C 1.398 178.776 177.300 0.129 0.000 1.161 156 P CA 2.035 65.168 63.100 0.055 0.000 0.909 156 P CB -0.304 31.453 31.700 0.094 0.000 0.793 157 F N -2.703 117.271 119.950 0.039 0.000 2.780 157 F HA 0.118 4.645 4.527 -0.000 0.000 0.299 157 F C 1.463 177.404 175.800 0.235 0.000 1.146 157 F CA 0.234 58.323 58.000 0.149 0.000 1.428 157 F CB -1.291 37.637 39.000 -0.120 0.000 1.115 157 F HN -0.275 nan 8.300 nan 0.000 0.583 158 V N 1.480 121.214 119.914 -0.300 0.000 2.407 158 V HA -0.205 3.915 4.120 -0.000 0.000 0.245 158 V C 2.706 178.796 176.094 -0.007 0.000 1.041 158 V CA 1.992 64.164 62.300 -0.213 0.000 1.040 158 V CB -0.577 31.073 31.823 -0.288 0.000 0.671 158 V HN 0.452 nan 8.190 nan 0.000 0.455 159 K N 0.555 120.957 120.400 0.004 0.000 2.044 159 K HA -0.212 4.108 4.320 -0.000 0.000 0.210 159 K C 2.015 178.671 176.600 0.094 0.000 1.049 159 K CA 2.297 58.610 56.287 0.043 0.000 0.927 159 K CB -0.374 32.153 32.500 0.045 0.000 0.713 159 K HN 0.313 nan 8.250 nan 0.000 0.443 160 V N 1.925 121.941 119.914 0.169 0.000 2.332 160 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 160 V C 2.488 178.688 176.094 0.176 0.000 1.055 160 V CA 1.823 64.243 62.300 0.200 0.000 1.038 160 V CB -0.516 31.528 31.823 0.369 0.000 0.651 160 V HN 0.325 nan 8.190 nan 0.000 0.450 161 L N 0.021 121.373 121.223 0.215 0.000 1.961 161 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 161 L C 2.536 179.547 176.870 0.234 0.000 1.075 161 L CA 2.298 57.281 54.840 0.237 0.000 0.749 161 L CB -0.810 41.346 42.059 0.162 0.000 0.890 161 L HN 0.392 nan 8.230 nan 0.000 0.433 162 D N 0.017 120.493 120.400 0.127 0.000 2.126 162 D HA -0.339 4.301 4.640 -0.000 0.000 0.190 162 D C 2.074 178.407 176.300 0.055 0.000 1.001 162 D CA 1.609 55.659 54.000 0.083 0.000 0.841 162 D CB -0.116 40.709 40.800 0.041 0.000 0.949 162 D HN 0.231 nan 8.370 nan 0.000 0.446 163 Q N -1.147 118.677 119.800 0.040 0.000 2.591 163 Q HA -0.161 4.179 4.340 -0.000 0.000 0.219 163 Q C 1.083 177.051 176.000 -0.054 0.000 0.981 163 Q CA 0.939 56.743 55.803 0.002 0.000 0.945 163 Q CB 0.033 28.781 28.738 0.016 0.000 0.985 163 Q HN 0.113 nan 8.270 nan 0.000 0.542 164 K N -2.193 118.158 120.400 -0.081 0.000 2.705 164 K HA 0.157 4.477 4.320 -0.000 0.000 0.197 164 K C 0.187 176.434 176.600 -0.588 0.000 1.624 164 K CA 0.286 56.363 56.287 -0.350 0.000 1.197 164 K CB 0.391 32.624 32.500 -0.445 0.000 1.603 164 K HN 0.150 nan 8.250 nan 0.000 0.597 165 F N 0.114 120.037 119.950 -0.045 0.000 2.784 165 F HA 0.415 4.942 4.527 -0.000 0.000 0.323 165 F C 0.451 176.239 175.800 -0.021 0.000 1.085 165 F CA -0.048 57.929 58.000 -0.037 0.000 1.196 165 F CB 1.789 40.757 39.000 -0.053 0.000 1.053 165 F HN 0.060 nan 8.300 nan 0.000 0.578 166 G N 2.796 111.681 108.800 0.142 0.000 3.115 166 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.291 166 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.291 166 G C -0.383 174.565 174.900 0.079 0.000 1.012 166 G CA -0.714 44.435 45.100 0.082 0.000 0.929 166 G HN 0.255 nan 8.290 nan 0.000 0.413 167 I N 2.875 123.481 120.570 0.061 0.000 2.505 167 I HA 0.121 4.291 4.170 -0.000 0.000 0.287 167 I C 1.845 177.977 176.117 0.026 0.000 1.104 167 I CA -0.353 60.971 61.300 0.039 0.000 1.387 167 I CB 0.569 38.583 38.000 0.023 0.000 1.404 167 I HN 0.448 nan 8.210 nan 0.000 0.528 168 I N 6.063 126.647 120.570 0.023 0.000 2.296 168 I HA -0.063 4.107 4.170 -0.000 0.000 0.242 168 I C 0.751 176.873 176.117 0.009 0.000 1.087 168 I CA 1.032 62.342 61.300 0.016 0.000 1.393 168 I CB 0.073 38.084 38.000 0.018 0.000 1.093 168 I HN 0.654 nan 8.210 nan 0.000 0.421 169 K N -0.269 120.135 120.400 0.007 0.000 2.642 169 K HA 0.678 4.998 4.320 -0.000 0.000 0.290 169 K C -0.937 175.663 176.600 -0.000 0.000 1.006 169 K CA -0.966 55.322 56.287 0.001 0.000 0.869 169 K CB 1.797 34.297 32.500 0.001 0.000 1.499 169 K HN 0.028 nan 8.250 nan 0.000 0.403 170 G N 0.561 109.358 108.800 -0.005 0.000 2.443 170 G HA2 0.394 4.354 3.960 -0.000 0.000 0.303 170 G HA3 0.394 4.354 3.960 -0.000 0.000 0.303 170 G C -1.053 173.842 174.900 -0.008 0.000 1.613 170 G CA -0.227 44.870 45.100 -0.004 0.000 0.879 170 G HN 0.884 nan 8.290 nan 0.000 0.632 171 T N -1.486 113.065 114.554 -0.005 0.000 2.923 171 T HA 0.887 5.237 4.350 -0.000 0.000 0.281 171 T C 0.063 174.761 174.700 -0.002 0.000 0.995 171 T CA -0.249 61.847 62.100 -0.006 0.000 0.985 171 T CB 1.800 70.666 68.868 -0.004 0.000 1.114 171 T HN 1.832 nan 8.240 nan 0.000 0.548 172 M N -1.097 118.500 119.600 -0.004 0.000 2.534 172 M HA 0.687 5.166 4.480 -0.000 0.000 0.280 172 M C -1.445 174.857 176.300 0.003 0.000 1.217 172 M CA -0.588 54.715 55.300 0.005 0.000 0.893 172 M CB 1.576 34.178 32.600 0.003 0.000 1.730 172 M HN 0.526 nan 8.290 nan 0.000 0.483 173 T N 0.760 115.321 114.554 0.010 0.000 2.928 173 T HA 0.651 5.001 4.350 -0.000 0.000 0.296 173 T C -1.309 173.405 174.700 0.023 0.000 1.000 173 T CA -0.621 61.485 62.100 0.010 0.000 0.989 173 T CB 1.752 70.621 68.868 0.003 0.000 1.005 173 T HN 0.885 nan 8.240 nan 0.000 0.442 174 T N 2.506 117.084 114.554 0.039 0.000 2.770 174 T HA 0.390 4.740 4.350 -0.000 0.000 0.297 174 T C -0.069 174.684 174.700 0.089 0.000 0.997 174 T CA -0.377 61.774 62.100 0.084 0.000 0.949 174 T CB 0.203 69.152 68.868 0.135 0.000 0.941 174 T HN 0.491 nan 8.240 nan 0.000 0.457 175 T N 6.538 121.124 114.554 0.055 0.000 2.743 175 T HA 0.184 4.534 4.350 -0.000 0.000 0.290 175 T C -0.292 174.462 174.700 0.090 0.000 0.908 175 T CA -0.121 62.009 62.100 0.050 0.000 1.092 175 T CB -0.354 68.512 68.868 -0.003 0.000 0.882 175 T HN 0.599 nan 8.240 nan 0.000 0.531 176 H N 2.062 121.127 119.070 -0.008 0.000 2.492 176 H HA 0.370 4.926 4.556 -0.000 0.000 0.345 176 H C 0.043 175.352 175.328 -0.031 0.000 1.136 176 H CA -0.692 55.344 56.048 -0.020 0.000 1.202 176 H CB 1.413 31.191 29.762 0.027 0.000 1.524 176 H HN 0.515 nan 8.280 nan 0.000 0.506 177 S N 2.868 118.297 115.700 -0.452 0.000 2.580 177 S HA 0.008 4.478 4.470 -0.000 0.000 0.266 177 S C -0.400 174.063 174.600 -0.229 0.000 1.354 177 S CA -0.444 57.524 58.200 -0.388 0.000 1.008 177 S CB 0.115 63.034 63.200 -0.468 0.000 0.898 177 S HN 0.462 nan 8.310 nan 0.000 0.555 178 Y N -0.160 120.116 120.300 -0.040 0.000 2.289 178 Y HA 0.671 5.221 4.550 -0.001 0.000 0.332 178 Y C 0.589 176.505 175.900 0.027 0.000 1.324 178 Y CA -1.132 56.982 58.100 0.024 0.000 1.478 178 Y CB -0.501 37.973 38.460 0.022 0.000 1.378 178 Y HN 0.644 nan 8.280 nan 0.000 0.558 179 T N -3.720 111.049 114.554 0.358 0.000 2.841 179 T HA 0.461 4.811 4.350 -0.000 0.000 0.296 179 T C 1.003 175.802 174.700 0.165 0.000 1.166 179 T CA -0.564 61.679 62.100 0.238 0.000 1.007 179 T CB 1.193 70.169 68.868 0.181 0.000 1.253 179 T HN 0.943 nan 8.240 nan 0.000 0.511 180 G N 0.306 109.177 108.800 0.118 0.000 2.562 180 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.223 180 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.223 180 G C 1.114 176.051 174.900 0.062 0.000 1.102 180 G CA 1.250 46.392 45.100 0.071 0.000 0.742 180 G HN 0.923 nan 8.290 nan 0.000 0.587 181 D N 0.095 120.547 120.400 0.086 0.000 2.218 181 D HA -0.044 4.596 4.640 -0.000 0.000 0.204 181 D C 1.332 177.730 176.300 0.163 0.000 0.976 181 D CA 0.439 54.507 54.000 0.113 0.000 0.853 181 D CB 0.055 40.933 40.800 0.130 0.000 0.939 181 D HN 0.373 nan 8.370 nan 0.000 0.481 182 Q N 0.082 119.948 119.800 0.109 0.000 2.368 182 Q HA 0.204 4.544 4.340 -0.000 0.000 0.237 182 Q C -0.058 175.971 176.000 0.048 0.000 0.987 182 Q CA -0.335 55.514 55.803 0.077 0.000 0.896 182 Q CB 0.975 29.727 28.738 0.023 0.000 1.241 182 Q HN -0.051 nan 8.270 nan 0.000 0.485 183 R N 1.579 122.110 120.500 0.051 0.000 2.357 183 R HA 0.071 4.411 4.340 -0.000 0.000 0.296 183 R C 0.625 176.899 176.300 -0.044 0.000 1.052 183 R CA -0.224 55.891 56.100 0.024 0.000 0.988 183 R CB 0.744 31.077 30.300 0.056 0.000 1.025 183 R HN 0.595 nan 8.270 nan 0.000 0.469 184 L N 3.138 124.325 121.223 -0.060 0.000 2.217 184 L HA 0.109 4.449 4.340 -0.000 0.000 0.211 184 L C 0.124 176.957 176.870 -0.063 0.000 1.107 184 L CA 1.742 56.526 54.840 -0.093 0.000 0.783 184 L CB 0.151 42.162 42.059 -0.080 0.000 0.919 184 L HN 0.415 nan 8.230 nan 0.000 0.442 185 L N -0.256 120.946 121.223 -0.035 0.000 2.455 185 L HA 0.280 4.620 4.340 -0.000 0.000 0.264 185 L C -0.850 176.014 176.870 -0.010 0.000 0.968 185 L CA -1.134 53.692 54.840 -0.023 0.000 0.827 185 L CB 1.753 43.801 42.059 -0.018 0.000 1.317 185 L HN -0.235 nan 8.230 nan 0.000 0.407 186 D N 3.104 123.499 120.400 -0.007 0.000 4.265 186 D HA 0.150 4.790 4.640 -0.000 0.000 0.234 186 D C -0.078 176.226 176.300 0.008 0.000 1.386 186 D CA 0.933 54.933 54.000 0.000 0.000 0.885 186 D CB 0.254 41.054 40.800 -0.001 0.000 1.239 186 D HN 0.585 nan 8.370 nan 0.000 0.681 187 A N 1.936 124.767 122.820 0.020 0.000 2.527 187 A HA 0.666 4.986 4.320 -0.000 0.000 0.293 187 A C 0.458 178.072 177.584 0.049 0.000 1.117 187 A CA -0.744 51.308 52.037 0.025 0.000 0.723 187 A CB 1.330 20.340 19.000 0.018 0.000 1.313 187 A HN 0.297 nan 8.150 nan 0.000 0.411 191 R N 0.662 121.424 120.500 0.436 0.000 2.310 191 R HA 0.092 4.431 4.340 -0.000 0.000 0.202 191 R C -0.526 175.888 176.300 0.189 0.000 0.933 191 R CA 0.586 56.823 56.100 0.229 0.000 1.054 191 R CB 0.430 30.806 30.300 0.127 0.000 0.985 191 R HN 0.159 nan 8.270 nan 0.000 0.489 192 D N 1.042 121.549 120.400 0.179 0.000 2.404 192 D HA 0.112 4.752 4.640 -0.000 0.000 0.267 192 D C 0.544 176.747 176.300 -0.162 0.000 1.194 192 D CA -0.564 53.382 54.000 -0.090 0.000 0.910 192 D CB 1.120 41.780 40.800 -0.233 0.000 1.090 192 D HN 0.023 nan 8.370 nan 0.000 0.511 193 L N 2.305 123.495 121.223 -0.054 0.000 2.563 193 L HA -0.163 4.177 4.340 -0.000 0.000 0.230 193 L C 2.396 179.224 176.870 -0.069 0.000 1.162 193 L CA 1.097 55.912 54.840 -0.042 0.000 0.812 193 L CB -0.504 41.547 42.059 -0.014 0.000 0.935 193 L HN 0.220 nan 8.230 nan 0.000 0.451 194 R N -0.238 120.199 120.500 -0.105 0.000 2.051 194 R HA 0.124 4.463 4.340 -0.000 0.000 0.218 194 R C 2.209 178.427 176.300 -0.136 0.000 1.188 194 R CA 0.572 56.617 56.100 -0.091 0.000 0.992 194 R CB -0.453 29.803 30.300 -0.074 0.000 0.883 194 R HN 0.305 nan 8.270 nan 0.000 0.444 195 R N 1.115 121.466 120.500 -0.248 0.000 2.261 195 R HA -0.042 4.298 4.340 -0.000 0.000 0.236 195 R C 1.952 178.081 176.300 -0.285 0.000 1.141 195 R CA 1.128 57.035 56.100 -0.322 0.000 1.001 195 R CB -0.311 29.628 30.300 -0.602 0.000 0.866 195 R HN 0.202 nan 8.270 nan 0.000 0.468 196 A N 1.127 123.803 122.820 -0.241 0.000 2.168 196 A HA -0.023 4.297 4.320 -0.000 0.000 0.215 196 A C 0.663 178.240 177.584 -0.012 0.000 1.152 196 A CA 0.446 52.463 52.037 -0.033 0.000 0.716 196 A CB 0.025 19.039 19.000 0.025 0.000 0.794 196 A HN 0.009 nan 8.150 nan 0.000 0.465 197 R N -1.603 118.875 120.500 -0.037 0.000 2.577 197 R HA 0.492 4.831 4.340 -0.000 0.000 0.269 197 R C 1.550 177.836 176.300 -0.022 0.000 1.084 197 R CA 0.228 56.315 56.100 -0.022 0.000 1.163 197 R CB -0.299 29.988 30.300 -0.022 0.000 1.100 197 R HN 0.168 nan 8.270 nan 0.000 0.547 198 A N 1.343 124.151 122.820 -0.019 0.000 2.039 198 A HA -0.357 3.962 4.320 -0.000 0.000 0.228 198 A C 1.697 179.251 177.584 -0.049 0.000 1.379 198 A CA 4.233 56.254 52.037 -0.027 0.000 0.704 198 A CB -0.713 18.278 19.000 -0.014 0.000 0.831 198 A HN 1.208 nan 8.150 nan 0.000 0.514 199 A N -4.475 118.324 122.820 -0.036 0.000 1.693 199 A HA -0.377 3.942 4.320 -0.000 0.000 0.227 199 A C 1.877 179.453 177.584 -0.014 0.000 0.457 199 A CA 2.177 54.184 52.037 -0.050 0.000 1.106 199 A CB -2.269 16.631 19.000 -0.165 0.000 1.453 199 A HN 1.344 nan 8.150 nan 0.000 0.714 200 C N -0.123 119.144 119.300 -0.056 0.000 2.791 200 C HA 0.541 5.001 4.460 -0.000 0.000 0.270 200 C C 1.814 176.834 174.990 0.051 0.000 1.257 200 C CA 0.894 59.931 59.018 0.032 0.000 1.699 200 C CB -1.020 26.708 27.740 -0.020 0.000 1.904 200 C HN 0.591 nan 8.230 nan 0.000 0.603 201 L N 0.114 121.353 121.223 0.027 0.000 2.858 201 L HA 0.303 4.642 4.340 -0.000 0.000 0.251 201 L C -0.465 176.422 176.870 0.027 0.000 1.149 201 L CA 0.274 55.129 54.840 0.025 0.000 0.955 201 L CB -0.384 41.681 42.059 0.010 0.000 1.289 201 L HN 0.287 nan 8.230 nan 0.000 0.542 202 N N -0.244 118.477 118.700 0.036 0.000 2.774 202 N HA 0.540 5.279 4.740 -0.000 0.000 0.264 202 N C -1.052 174.485 175.510 0.046 0.000 1.415 202 N CA -0.642 52.427 53.050 0.032 0.000 0.815 202 N CB 1.879 40.377 38.487 0.019 0.000 1.514 202 N HN -0.094 nan 8.380 nan 0.000 0.523 203 I N 1.336 121.927 120.570 0.035 0.000 2.307 203 I HA 0.308 4.478 4.170 -0.000 0.000 0.289 203 I C -0.821 175.314 176.117 0.030 0.000 1.021 203 I CA -0.866 60.457 61.300 0.038 0.000 1.224 203 I CB 0.830 38.847 38.000 0.028 0.000 1.376 203 I HN 0.162 nan 8.210 nan 0.000 0.470 204 V N 7.790 127.726 119.914 0.037 0.000 2.318 204 V HA 0.302 4.422 4.120 -0.000 0.000 0.271 204 V C -2.392 173.711 176.094 0.015 0.000 1.030 204 V CA -2.086 60.225 62.300 0.019 0.000 0.844 204 V CB 0.709 32.543 31.823 0.018 0.000 1.015 204 V HN 0.543 nan 8.190 nan 0.000 0.460 205 P HA 0.357 nan 4.420 nan 0.000 0.276 205 P C -0.143 177.150 177.300 -0.013 0.000 1.243 205 P CA 0.384 63.484 63.100 -0.000 0.000 0.768 205 P CB 0.980 32.678 31.700 -0.004 0.000 0.856 206 T N 1.777 116.323 114.554 -0.013 0.000 2.865 206 T HA 0.524 4.874 4.350 -0.000 0.000 0.294 206 T C -0.525 174.160 174.700 -0.026 0.000 1.119 206 T CA -0.429 61.655 62.100 -0.027 0.000 1.007 206 T CB 0.813 69.663 68.868 -0.030 0.000 1.225 206 T HN 0.103 nan 8.240 nan 0.000 0.515 207 S N 1.004 116.686 115.700 -0.030 0.000 2.654 207 S HA 0.707 5.176 4.470 -0.000 0.000 0.283 207 S C -0.380 174.196 174.600 -0.041 0.000 1.180 207 S CA -0.589 57.593 58.200 -0.030 0.000 1.021 207 S CB 1.613 64.799 63.200 -0.024 0.000 1.018 207 S HN 0.753 nan 8.310 nan 0.000 0.532 208 T N -0.058 114.469 114.554 -0.045 0.000 2.900 208 T HA 0.565 4.914 4.350 -0.000 0.000 0.295 208 T C 1.055 175.725 174.700 -0.050 0.000 1.044 208 T CA -0.280 61.783 62.100 -0.061 0.000 0.995 208 T CB 1.220 70.037 68.868 -0.084 0.000 1.072 208 T HN 0.611 nan 8.240 nan 0.000 0.473 209 G N 1.403 110.172 108.800 -0.053 0.000 2.494 209 G HA2 0.198 4.158 3.960 -0.000 0.000 0.216 209 G HA3 0.198 4.158 3.960 -0.000 0.000 0.216 209 G C 1.775 176.645 174.900 -0.050 0.000 1.140 209 G CA 0.778 45.851 45.100 -0.044 0.000 0.801 209 G HN 0.988 nan 8.290 nan 0.000 0.536 210 A N 1.277 124.059 122.820 -0.063 0.000 2.117 210 A HA -0.028 4.292 4.320 -0.000 0.000 0.224 210 A C 2.685 180.229 177.584 -0.066 0.000 1.167 210 A CA 2.465 54.460 52.037 -0.071 0.000 0.664 210 A CB -0.672 18.275 19.000 -0.088 0.000 0.811 210 A HN 0.816 nan 8.150 nan 0.000 0.470 211 A N -0.386 122.401 122.820 -0.055 0.000 1.835 211 A HA -0.181 4.138 4.320 -0.000 0.000 0.215 211 A C 2.124 179.681 177.584 -0.045 0.000 1.199 211 A CA 1.868 53.876 52.037 -0.048 0.000 0.615 211 A CB -0.444 18.533 19.000 -0.038 0.000 0.838 211 A HN 0.555 nan 8.150 nan 0.000 0.444 212 K N -0.509 119.868 120.400 -0.038 0.000 2.243 212 K HA 0.194 4.514 4.320 -0.000 0.000 0.201 212 K C 2.116 178.696 176.600 -0.035 0.000 1.051 212 K CA 0.684 56.952 56.287 -0.032 0.000 0.970 212 K CB -0.182 32.302 32.500 -0.026 0.000 0.755 212 K HN 0.419 nan 8.250 nan 0.000 0.465 213 A N 1.292 124.089 122.820 -0.039 0.000 2.024 213 A HA -0.119 4.201 4.320 -0.000 0.000 0.220 213 A C 2.267 179.827 177.584 -0.040 0.000 1.164 213 A CA 1.180 53.194 52.037 -0.038 0.000 0.643 213 A CB -0.620 18.355 19.000 -0.041 0.000 0.806 213 A HN 0.041 nan 8.150 nan 0.000 0.451 214 V N -0.032 119.851 119.914 -0.051 0.000 2.231 214 V HA -0.335 3.784 4.120 -0.000 0.000 0.248 214 V C 3.070 179.141 176.094 -0.038 0.000 1.054 214 V CA 2.138 64.404 62.300 -0.057 0.000 1.015 214 V CB -1.415 30.361 31.823 -0.078 0.000 0.638 214 V HN 0.633 nan 8.190 nan 0.000 0.444 215 A N -0.354 122.445 122.820 -0.034 0.000 1.997 215 A HA -0.242 4.078 4.320 -0.000 0.000 0.221 215 A C 2.228 179.802 177.584 -0.015 0.000 1.172 215 A CA 1.987 54.011 52.037 -0.022 0.000 0.645 215 A CB -0.648 18.340 19.000 -0.020 0.000 0.813 215 A HN 0.419 nan 8.150 nan 0.000 0.454 216 L N -0.119 121.092 121.223 -0.020 0.000 2.043 216 L HA -0.177 4.163 4.340 -0.000 0.000 0.212 216 L C 2.524 179.391 176.870 -0.005 0.000 1.075 216 L CA 2.674 57.503 54.840 -0.019 0.000 0.752 216 L CB -0.782 41.259 42.059 -0.030 0.000 0.891 216 L HN 0.534 nan 8.230 nan 0.000 0.432 217 V N -4.774 115.141 119.914 0.002 0.000 3.644 217 V HA 0.156 4.275 4.120 -0.000 0.000 0.267 217 V C 1.138 177.247 176.094 0.025 0.000 1.277 217 V CA 0.030 62.347 62.300 0.028 0.000 1.096 217 V CB 0.390 32.236 31.823 0.038 0.000 0.828 217 V HN 0.169 nan 8.190 nan 0.000 0.446 218 L N 1.248 122.474 121.223 0.005 0.000 2.637 218 L HA 0.426 4.766 4.340 -0.000 0.000 0.241 218 L C -1.630 175.240 176.870 0.000 0.000 1.398 218 L CA -1.484 53.357 54.840 0.002 0.000 0.895 218 L CB 1.456 43.508 42.059 -0.012 0.000 1.183 218 L HN 0.090 nan 8.230 nan 0.000 0.497 219 P HA -0.286 nan 4.420 nan 0.000 0.225 219 P C 1.227 178.528 177.300 0.001 0.000 1.154 219 P CA 1.584 64.687 63.100 0.005 0.000 0.885 219 P CB 0.224 31.931 31.700 0.012 0.000 0.785 220 N N -1.300 117.402 118.700 0.002 0.000 2.149 220 N HA -0.115 4.624 4.740 -0.000 0.000 0.188 220 N C 1.059 176.568 175.510 -0.002 0.000 1.019 220 N CA 0.910 53.961 53.050 0.001 0.000 0.857 220 N CB -0.511 37.978 38.487 0.004 0.000 0.997 220 N HN -0.064 nan 8.380 nan 0.000 0.426 221 L N 1.151 122.369 121.223 -0.007 0.000 2.660 221 L HA 0.119 4.458 4.340 -0.000 0.000 0.238 221 L C 0.454 177.316 176.870 -0.013 0.000 1.161 221 L CA 0.396 55.229 54.840 -0.012 0.000 0.937 221 L CB -1.744 40.301 42.059 -0.023 0.000 1.122 221 L HN 0.231 nan 8.230 nan 0.000 0.435 222 K N 1.092 121.487 120.400 -0.010 0.000 2.466 222 K HA 0.123 4.443 4.320 -0.000 0.000 0.278 222 K C 1.253 177.847 176.600 -0.010 0.000 1.048 222 K CA 0.901 57.182 56.287 -0.010 0.000 1.088 222 K CB 0.084 32.580 32.500 -0.007 0.000 0.884 222 K HN 0.402 nan 8.250 nan 0.000 0.478 223 G N 3.729 112.522 108.800 -0.012 0.000 2.168 223 G HA2 -0.313 3.646 3.960 -0.000 0.000 0.257 223 G HA3 -0.313 3.646 3.960 -0.000 0.000 0.257 223 G C 0.486 175.379 174.900 -0.010 0.000 0.997 223 G CA 0.872 45.965 45.100 -0.011 0.000 0.708 223 G HN 0.772 nan 8.290 nan 0.000 0.520 224 K N -1.136 119.256 120.400 -0.013 0.000 2.348 224 K HA 0.393 4.713 4.320 -0.000 0.000 0.194 224 K C 0.991 177.582 176.600 -0.015 0.000 1.052 224 K CA 0.239 56.519 56.287 -0.011 0.000 1.004 224 K CB 0.481 32.975 32.500 -0.009 0.000 0.873 224 K HN 0.402 nan 8.250 nan 0.000 0.523 225 L N 1.023 122.233 121.223 -0.022 0.000 2.333 225 L HA 0.457 4.797 4.340 -0.000 0.000 0.269 225 L C -0.540 176.315 176.870 -0.026 0.000 1.010 225 L CA -1.073 53.750 54.840 -0.028 0.000 0.818 225 L CB 1.538 43.572 42.059 -0.043 0.000 1.306 225 L HN 0.037 nan 8.230 nan 0.000 0.430 226 N N 0.344 119.029 118.700 -0.025 0.000 3.134 226 N HA 0.496 5.236 4.740 -0.000 0.000 0.235 226 N C -1.538 173.960 175.510 -0.020 0.000 1.092 226 N CA -0.033 53.004 53.050 -0.023 0.000 1.038 226 N CB 2.401 40.878 38.487 -0.018 0.000 1.684 226 N HN 0.831 nan 8.380 nan 0.000 0.551 227 G N 1.110 109.897 108.800 -0.021 0.000 2.663 227 G HA2 0.653 4.613 3.960 -0.000 0.000 0.299 227 G HA3 0.653 4.613 3.960 -0.000 0.000 0.299 227 G C -0.676 174.213 174.900 -0.018 0.000 1.372 227 G CA -0.531 44.559 45.100 -0.017 0.000 0.781 227 G HN 0.669 nan 8.290 nan 0.000 0.491 228 I N -2.947 117.615 120.570 -0.013 0.000 3.786 228 I HA 0.994 5.164 4.170 -0.000 0.000 0.267 228 I C -0.127 175.983 176.117 -0.012 0.000 1.209 228 I CA -1.437 59.854 61.300 -0.014 0.000 1.157 228 I CB 1.974 39.968 38.000 -0.010 0.000 1.399 228 I HN 1.052 nan 8.210 nan 0.000 0.502 229 A N 1.222 124.037 122.820 -0.009 0.000 2.594 229 A HA 0.780 5.100 4.320 -0.000 0.000 0.295 229 A C -1.479 176.118 177.584 0.021 0.000 1.071 229 A CA -0.605 51.434 52.037 0.003 0.000 0.685 229 A CB 1.708 20.691 19.000 -0.029 0.000 1.285 229 A HN 0.661 nan 8.150 nan 0.000 0.405 230 L N 2.298 123.550 121.223 0.048 0.000 2.372 230 L HA 0.456 4.796 4.340 -0.000 0.000 0.273 230 L C -0.208 176.715 176.870 0.087 0.000 0.989 230 L CA -0.813 54.058 54.840 0.052 0.000 0.841 230 L CB 1.674 43.755 42.059 0.037 0.000 1.225 230 L HN 0.663 nan 8.230 nan 0.000 0.414 231 R N 3.488 124.042 120.500 0.090 0.000 2.429 231 R HA 0.242 4.582 4.340 -0.000 0.000 0.302 231 R C -0.307 176.059 176.300 0.110 0.000 1.268 231 R CA -0.199 55.976 56.100 0.126 0.000 1.090 231 R CB 0.442 30.820 30.300 0.130 0.000 1.102 231 R HN 0.449 nan 8.270 nan 0.000 0.522 232 V N 0.505 120.468 119.914 0.082 0.000 2.716 232 V HA 0.404 4.524 4.120 -0.000 0.000 0.304 232 V C -2.130 174.008 176.094 0.074 0.000 1.053 232 V CA -2.967 59.375 62.300 0.070 0.000 0.984 232 V CB 1.535 33.382 31.823 0.039 0.000 1.021 232 V HN 0.342 nan 8.190 nan 0.000 0.467 233 P HA 0.081 nan 4.420 nan 0.000 0.196 233 P C -0.219 177.071 177.300 -0.017 0.000 1.360 233 P CA 0.994 64.194 63.100 0.167 0.000 1.128 233 P CB -0.862 30.920 31.700 0.138 0.000 1.750 234 T N -2.024 112.334 114.554 -0.326 0.000 2.993 234 T HA 0.369 4.719 4.350 -0.000 0.000 0.312 234 T C -2.532 171.627 174.700 -0.902 0.000 1.115 234 T CA -2.111 59.736 62.100 -0.421 0.000 1.027 234 T CB 2.481 71.210 68.868 -0.231 0.000 1.116 234 T HN -0.157 nan 8.240 nan 0.000 0.464 235 P HA 0.123 nan 4.420 nan 0.000 0.236 235 P C -0.014 177.092 177.300 -0.323 0.000 1.177 235 P CA 0.519 63.281 63.100 -0.563 0.000 0.773 235 P CB 0.116 31.713 31.700 -0.172 0.000 0.878 236 N N -1.440 117.090 118.700 -0.282 0.000 3.265 236 N HA 0.252 4.992 4.740 -0.000 0.000 0.235 236 N C -1.854 173.551 175.510 -0.176 0.000 1.343 236 N CA -0.280 52.655 53.050 -0.192 0.000 0.904 236 N CB 1.049 39.479 38.487 -0.095 0.000 1.492 236 N HN -0.284 nan 8.380 nan 0.000 0.504 237 V N 0.163 119.981 119.914 -0.161 0.000 3.401 237 V HA -0.083 4.036 4.120 -0.000 0.000 0.488 237 V C -0.692 175.267 176.094 -0.225 0.000 0.682 237 V CA 0.422 62.639 62.300 -0.139 0.000 2.033 237 V CB -1.533 30.260 31.823 -0.051 0.000 2.477 237 V HN 0.791 nan 8.190 nan 0.000 0.503 238 S N 2.410 117.850 115.700 -0.434 0.000 2.661 238 S HA 0.897 5.366 4.470 -0.000 0.000 0.285 238 S C -0.560 173.740 174.600 -0.500 0.000 1.138 238 S CA -0.280 57.639 58.200 -0.468 0.000 0.855 238 S CB 2.586 65.436 63.200 -0.583 0.000 1.136 238 S HN 1.625 nan 8.310 nan 0.000 0.484 239 V N 1.380 121.140 119.914 -0.257 0.000 2.735 239 V HA 0.816 4.936 4.120 -0.000 0.000 0.310 239 V C -0.933 175.128 176.094 -0.056 0.000 1.061 239 V CA -0.572 61.552 62.300 -0.294 0.000 0.913 239 V CB 1.827 33.159 31.823 -0.818 0.000 1.005 239 V HN 0.729 nan 8.190 nan 0.000 0.428 240 V N 4.817 124.763 119.914 0.053 0.000 2.547 240 V HA 0.659 4.779 4.120 -0.000 0.000 0.299 240 V C -0.722 175.367 176.094 -0.008 0.000 1.040 240 V CA -0.231 62.135 62.300 0.111 0.000 0.913 240 V CB 2.020 33.987 31.823 0.239 0.000 0.992 240 V HN 1.081 nan 8.190 nan 0.000 0.449 241 D N 4.973 125.377 120.400 0.007 0.000 2.460 241 D HA 0.316 4.956 4.640 -0.000 0.000 0.268 241 D C -0.632 175.690 176.300 0.037 0.000 1.153 241 D CA -0.392 53.599 54.000 -0.015 0.000 0.929 241 D CB 0.817 41.593 40.800 -0.040 0.000 1.015 241 D HN 0.482 nan 8.370 nan 0.000 0.502 242 L N 3.094 124.379 121.223 0.102 0.000 2.436 242 L HA 0.539 4.879 4.340 -0.000 0.000 0.265 242 L C -0.858 176.057 176.870 0.075 0.000 1.168 242 L CA -0.057 54.851 54.840 0.113 0.000 0.815 242 L CB 1.462 43.658 42.059 0.229 0.000 1.109 242 L HN 0.217 nan 8.230 nan 0.000 0.462 243 V N 5.751 125.692 119.914 0.045 0.000 2.629 243 V HA 0.293 4.413 4.120 -0.000 0.000 0.263 243 V C -0.493 175.610 176.094 0.016 0.000 0.959 243 V CA -0.461 61.855 62.300 0.026 0.000 0.869 243 V CB 1.274 33.104 31.823 0.012 0.000 1.060 243 V HN 0.693 nan 8.190 nan 0.000 0.474 244 V N 1.490 121.415 119.914 0.018 0.000 2.732 244 V HA 0.724 4.843 4.120 -0.000 0.000 0.310 244 V C -0.305 175.787 176.094 -0.003 0.000 1.053 244 V CA -0.648 61.656 62.300 0.007 0.000 0.957 244 V CB 1.924 33.754 31.823 0.012 0.000 1.018 244 V HN 0.814 nan 8.190 nan 0.000 0.452 245 Q N 2.384 122.185 119.800 0.002 0.000 2.348 245 Q HA 0.639 4.978 4.340 -0.000 0.000 0.265 245 Q C -0.695 175.314 176.000 0.014 0.000 0.998 245 Q CA -0.665 55.140 55.803 0.004 0.000 0.831 245 Q CB 1.865 30.608 28.738 0.007 0.000 1.251 245 Q HN 1.069 nan 8.270 nan 0.000 0.456 246 V N 1.166 121.091 119.914 0.018 0.000 3.109 246 V HA 0.511 4.630 4.120 -0.000 0.000 0.317 246 V C 0.947 177.080 176.094 0.065 0.000 1.074 246 V CA 0.264 62.598 62.300 0.056 0.000 1.033 246 V CB 1.304 33.184 31.823 0.094 0.000 1.111 246 V HN 0.917 nan 8.190 nan 0.000 0.458 247 S N 0.173 115.922 115.700 0.081 0.000 2.327 247 S HA -0.015 4.455 4.470 -0.000 0.000 0.213 247 S C 1.169 175.817 174.600 0.081 0.000 1.032 247 S CA 0.825 59.064 58.200 0.064 0.000 0.960 247 S CB -0.525 62.705 63.200 0.050 0.000 0.900 247 S HN 0.897 nan 8.310 nan 0.000 0.469 248 K N 3.113 123.579 120.400 0.110 0.000 2.361 248 K HA 0.030 4.350 4.320 -0.000 0.000 0.283 248 K C -0.786 175.918 176.600 0.173 0.000 1.078 248 K CA 0.034 56.397 56.287 0.125 0.000 1.041 248 K CB 0.045 32.612 32.500 0.112 0.000 0.932 248 K HN 0.260 nan 8.250 nan 0.000 0.462 249 K N 2.589 123.064 120.400 0.124 0.000 2.550 249 K HA -0.080 4.240 4.320 -0.000 0.000 0.280 249 K C 0.267 176.980 176.600 0.189 0.000 0.987 249 K CA 0.646 57.007 56.287 0.123 0.000 1.048 249 K CB 0.697 33.254 32.500 0.094 0.000 0.879 249 K HN 0.602 nan 8.250 nan 0.000 0.491 250 T N 1.817 116.472 114.554 0.168 0.000 2.787 250 T HA 0.670 5.019 4.350 -0.000 0.000 0.297 250 T C -1.774 173.055 174.700 0.214 0.000 1.221 250 T CA -0.895 61.334 62.100 0.215 0.000 1.006 250 T CB 0.617 69.538 68.868 0.088 0.000 1.328 250 T HN 0.413 nan 8.240 nan 0.000 0.509 251 F N 0.190 120.141 119.950 0.002 0.000 2.620 251 F HA 0.883 5.410 4.527 -0.000 0.000 0.320 251 F C 1.064 176.844 175.800 -0.032 0.000 1.069 251 F CA -0.743 57.249 58.000 -0.014 0.000 0.953 251 F CB 0.283 39.288 39.000 0.009 0.000 1.322 251 F HN 0.695 nan 8.300 nan 0.000 0.479 252 A N 0.648 123.502 122.820 0.056 0.000 1.891 252 A HA -0.333 3.987 4.320 -0.000 0.000 0.221 252 A C 1.964 179.452 177.584 -0.160 0.000 1.394 252 A CA 2.714 54.731 52.037 -0.033 0.000 0.730 252 A CB -1.406 17.639 19.000 0.075 0.000 0.845 252 A HN 0.937 nan 8.150 nan 0.000 0.471 253 E N -0.567 119.585 120.200 -0.080 0.000 2.265 253 E HA -0.163 4.186 4.350 -0.000 0.000 0.196 253 E C 1.933 178.333 176.600 -0.333 0.000 0.996 253 E CA 1.428 57.766 56.400 -0.103 0.000 0.832 253 E CB -0.208 29.552 29.700 0.100 0.000 0.756 253 E HN 0.756 nan 8.360 nan 0.000 0.491 254 E N -0.731 118.905 120.200 -0.941 0.000 2.077 254 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 254 E C 1.837 178.234 176.600 -0.338 0.000 0.989 254 E CA 1.442 57.380 56.400 -0.769 0.000 0.800 254 E CB 0.107 29.070 29.700 -1.228 0.000 0.746 254 E HN 0.156 nan 8.360 nan 0.000 0.452 255 V N 1.793 121.457 119.914 -0.417 0.000 2.220 255 V HA -0.350 3.770 4.120 -0.000 0.000 0.246 255 V C 2.089 177.980 176.094 -0.339 0.000 1.049 255 V CA 2.367 64.401 62.300 -0.442 0.000 1.003 255 V CB -1.017 30.500 31.823 -0.511 0.000 0.634 255 V HN 0.382 nan 8.190 nan 0.000 0.444 256 N N 0.329 118.959 118.700 -0.117 0.000 2.069 256 N HA -0.287 4.453 4.740 -0.000 0.000 0.196 256 N C 1.939 177.500 175.510 0.084 0.000 1.024 256 N CA 1.440 54.564 53.050 0.123 0.000 0.869 256 N CB -0.314 38.227 38.487 0.090 0.000 1.035 256 N HN 0.532 nan 8.380 nan 0.000 0.434 257 A N 1.595 124.409 122.820 -0.010 0.000 1.859 257 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 257 A C 2.448 180.047 177.584 0.026 0.000 1.209 257 A CA 2.274 54.319 52.037 0.012 0.000 0.639 257 A CB -1.284 17.705 19.000 -0.018 0.000 0.835 257 A HN 0.389 nan 8.150 nan 0.000 0.450 258 A N -1.162 121.641 122.820 -0.029 0.000 1.915 258 A HA -0.160 4.160 4.320 -0.000 0.000 0.220 258 A C 1.959 179.571 177.584 0.047 0.000 1.198 258 A CA 2.127 54.148 52.037 -0.026 0.000 0.647 258 A CB -0.954 18.023 19.000 -0.039 0.000 0.825 258 A HN 0.496 nan 8.150 nan 0.000 0.456 259 F N -0.176 119.818 119.950 0.073 0.000 2.043 259 F HA -0.201 4.326 4.527 -0.000 0.000 0.297 259 F C 2.606 178.433 175.800 0.044 0.000 1.121 259 F CA 1.760 59.796 58.000 0.059 0.000 1.199 259 F CB -0.917 38.095 39.000 0.021 0.000 0.968 259 F HN 0.163 nan 8.300 nan 0.000 0.478 260 R N 0.081 120.727 120.500 0.243 0.000 2.112 260 R HA -0.257 4.082 4.340 -0.000 0.000 0.242 260 R C 2.129 178.495 176.300 0.110 0.000 1.137 260 R CA 1.935 58.120 56.100 0.141 0.000 0.944 260 R CB -0.930 29.431 30.300 0.103 0.000 0.857 260 R HN 0.403 nan 8.270 nan 0.000 0.435 261 E N 0.562 120.817 120.200 0.092 0.000 2.048 261 E HA -0.235 4.115 4.350 -0.000 0.000 0.202 261 E C 1.988 178.632 176.600 0.074 0.000 1.021 261 E CA 2.113 58.553 56.400 0.066 0.000 0.825 261 E CB 0.001 29.728 29.700 0.044 0.000 0.756 261 E HN 0.179 nan 8.360 nan 0.000 0.454 262 S N -0.127 115.631 115.700 0.098 0.000 2.368 262 S HA -0.156 4.313 4.470 -0.000 0.000 0.225 262 S C 1.943 176.601 174.600 0.097 0.000 1.030 262 S CA 0.953 59.214 58.200 0.100 0.000 0.999 262 S CB -0.260 63.023 63.200 0.139 0.000 0.844 262 S HN 0.507 nan 8.310 nan 0.000 0.459 263 A N 1.217 124.104 122.820 0.112 0.000 2.070 263 A HA -0.125 4.195 4.320 -0.000 0.000 0.220 263 A C 1.709 179.333 177.584 0.067 0.000 1.159 263 A CA 1.371 53.461 52.037 0.088 0.000 0.656 263 A CB -0.294 18.758 19.000 0.087 0.000 0.800 263 A HN 0.385 nan 8.150 nan 0.000 0.453 264 D N -1.177 119.261 120.400 0.063 0.000 2.346 264 D HA 0.007 4.647 4.640 -0.000 0.000 0.206 264 D C 0.914 177.240 176.300 0.042 0.000 1.001 264 D CA 0.271 54.300 54.000 0.049 0.000 0.871 264 D CB 0.155 40.983 40.800 0.046 0.000 0.943 264 D HN 0.398 nan 8.370 nan 0.000 0.518 265 N N 0.758 119.484 118.700 0.044 0.000 2.378 265 N HA -0.043 4.697 4.740 -0.000 0.000 0.225 265 N C 1.735 177.267 175.510 0.036 0.000 1.153 265 N CA 0.205 53.277 53.050 0.036 0.000 1.134 265 N CB -0.313 38.194 38.487 0.033 0.000 1.490 265 N HN 0.158 nan 8.380 nan 0.000 0.541 266 E N 1.489 121.713 120.200 0.039 0.000 2.031 266 E HA -0.107 4.243 4.350 -0.000 0.000 0.193 266 E C 1.489 178.115 176.600 0.042 0.000 0.994 266 E CA 1.161 57.584 56.400 0.038 0.000 0.800 266 E CB -0.556 29.168 29.700 0.039 0.000 0.752 266 E HN 0.254 nan 8.360 nan 0.000 0.447 267 L N 1.288 122.544 121.223 0.056 0.000 2.627 267 L HA 0.113 4.453 4.340 -0.000 0.000 0.233 267 L C 1.192 178.094 176.870 0.052 0.000 1.144 267 L CA -0.144 54.731 54.840 0.059 0.000 0.892 267 L CB -0.399 41.709 42.059 0.081 0.000 1.039 267 L HN 0.089 nan 8.230 nan 0.000 0.442 268 K N 1.434 121.862 120.400 0.046 0.000 2.405 268 K HA 0.051 4.371 4.320 -0.000 0.000 0.273 268 K C 1.108 177.731 176.600 0.037 0.000 1.116 268 K CA 1.020 57.332 56.287 0.042 0.000 1.155 268 K CB 0.044 32.566 32.500 0.035 0.000 0.858 268 K HN 0.321 nan 8.250 nan 0.000 0.477 269 G N 3.755 112.580 108.800 0.042 0.000 2.259 269 G HA2 -0.208 3.751 3.960 -0.000 0.000 0.217 269 G HA3 -0.208 3.751 3.960 -0.000 0.000 0.217 269 G C 0.514 175.440 174.900 0.043 0.000 1.001 269 G CA 0.077 45.200 45.100 0.040 0.000 0.627 269 G HN 0.514 nan 8.290 nan 0.000 0.501 270 I N -0.100 120.496 120.570 0.045 0.000 3.098 270 I HA 0.466 4.636 4.170 -0.000 0.000 0.241 270 I C 1.368 177.519 176.117 0.056 0.000 1.081 270 I CA 0.294 61.622 61.300 0.048 0.000 1.487 270 I CB -1.020 37.007 38.000 0.044 0.000 1.366 270 I HN 0.273 nan 8.210 nan 0.000 0.463 271 L N -0.242 121.016 121.223 0.059 0.000 2.416 271 L HA 0.541 4.880 4.340 -0.000 0.000 0.262 271 L C -0.026 176.866 176.870 0.037 0.000 1.093 271 L CA 0.288 55.156 54.840 0.047 0.000 0.801 271 L CB 1.567 43.667 42.059 0.067 0.000 1.191 271 L HN 0.206 nan 8.230 nan 0.000 0.459 272 S N 0.729 116.431 115.700 0.003 0.000 2.586 272 S HA 0.673 5.143 4.470 -0.000 0.000 0.277 272 S C -1.638 172.951 174.600 -0.018 0.000 1.131 272 S CA -0.569 57.642 58.200 0.018 0.000 0.848 272 S CB 0.963 64.190 63.200 0.045 0.000 1.091 272 S HN 0.493 nan 8.310 nan 0.000 0.453 273 V N 1.518 121.440 119.914 0.015 0.000 2.881 273 V HA 0.797 4.916 4.120 -0.000 0.000 0.316 273 V C -0.174 175.956 176.094 0.060 0.000 1.070 273 V CA -0.682 61.625 62.300 0.011 0.000 0.976 273 V CB 1.568 33.413 31.823 0.037 0.000 1.038 273 V HN 0.983 nan 8.190 nan 0.000 0.446 274 C N 1.924 121.273 119.300 0.083 0.000 2.607 274 C HA 0.456 4.916 4.460 -0.000 0.000 0.350 274 C C 0.687 175.745 174.990 0.114 0.000 1.101 274 C CA -0.474 58.618 59.018 0.124 0.000 1.282 274 C CB 0.669 28.545 27.740 0.227 0.000 1.825 274 C HN 1.005 nan 8.230 nan 0.000 0.460 275 D N 1.288 121.737 120.400 0.082 0.000 2.262 275 D HA 0.008 4.648 4.640 -0.000 0.000 0.212 275 D C 0.361 176.699 176.300 0.063 0.000 0.964 275 D CA 0.589 54.631 54.000 0.070 0.000 0.875 275 D CB 0.050 40.882 40.800 0.053 0.000 0.996 275 D HN 0.655 nan 8.370 nan 0.000 0.497 276 E N 3.256 123.484 120.200 0.046 0.000 2.614 276 E HA -0.002 4.348 4.350 -0.000 0.000 0.245 276 E C -2.041 174.575 176.600 0.027 0.000 1.039 276 E CA -0.817 55.595 56.400 0.019 0.000 0.948 276 E CB 0.403 30.096 29.700 -0.012 0.000 0.937 276 E HN 0.215 nan 8.360 nan 0.000 0.498 277 P HA -0.015 nan 4.420 nan 0.000 0.257 277 P C -0.306 176.991 177.300 -0.004 0.000 1.227 277 P CA 0.565 63.692 63.100 0.046 0.000 0.981 277 P CB 0.174 31.896 31.700 0.038 0.000 1.044 278 L N 3.632 124.844 121.223 -0.018 0.000 2.558 278 L HA 0.719 5.059 4.340 -0.000 0.000 0.260 278 L C 0.895 177.664 176.870 -0.169 0.000 1.130 278 L CA -1.151 53.574 54.840 -0.192 0.000 1.049 278 L CB 1.170 42.941 42.059 -0.481 0.000 1.758 278 L HN 0.165 nan 8.230 nan 0.000 0.555 279 V N -4.598 115.072 119.914 -0.406 0.000 3.202 279 V HA 0.458 4.577 4.120 -0.000 0.000 0.306 279 V C 0.508 176.202 176.094 -0.667 0.000 1.283 279 V CA -0.505 61.573 62.300 -0.371 0.000 1.065 279 V CB 1.144 32.862 31.823 -0.175 0.000 1.079 279 V HN 0.697 nan 8.190 nan 0.000 0.448 280 S N 0.535 115.894 115.700 -0.568 0.000 2.433 280 S HA -0.297 4.172 4.470 -0.000 0.000 0.283 280 S C 1.596 176.004 174.600 -0.319 0.000 1.059 280 S CA 2.714 60.671 58.200 -0.404 0.000 1.483 280 S CB -0.914 62.214 63.200 -0.121 0.000 1.307 280 S HN 1.073 nan 8.310 nan 0.000 0.447 281 I N 2.604 123.030 120.570 -0.241 0.000 2.285 281 I HA -0.266 3.904 4.170 -0.000 0.000 0.254 281 I C 1.374 177.310 176.117 -0.301 0.000 1.093 281 I CA 1.657 62.825 61.300 -0.219 0.000 1.368 281 I CB -0.495 37.398 38.000 -0.178 0.000 1.054 281 I HN 0.271 nan 8.210 nan 0.000 0.435 282 D N -0.789 119.321 120.400 -0.483 0.000 2.378 282 D HA -0.091 4.548 4.640 -0.000 0.000 0.227 282 D C 1.044 176.885 176.300 -0.765 0.000 1.012 282 D CA 0.826 54.447 54.000 -0.631 0.000 0.905 282 D CB -0.078 40.246 40.800 -0.793 0.000 0.895 282 D HN 0.359 nan 8.370 nan 0.000 0.532 283 F N 0.647 120.419 119.950 -0.295 0.000 2.708 283 F HA 0.185 4.712 4.527 -0.000 0.000 0.300 283 F C 1.096 176.807 175.800 -0.148 0.000 1.118 283 F CA -0.579 57.286 58.000 -0.225 0.000 1.307 283 F CB 0.242 39.078 39.000 -0.272 0.000 0.986 283 F HN -0.355 nan 8.300 nan 0.000 0.522 284 R N -0.897 119.569 120.500 -0.056 0.000 2.822 284 R HA 0.086 4.425 4.340 -0.000 0.000 0.277 284 R C 0.803 177.010 176.300 -0.156 0.000 1.102 284 R CA -0.140 55.904 56.100 -0.094 0.000 1.207 284 R CB -0.293 29.916 30.300 -0.150 0.000 1.139 284 R HN 0.196 nan 8.270 nan 0.000 0.557 285 C N 1.055 120.149 119.300 -0.344 0.000 3.267 285 C HA -0.110 4.349 4.460 -0.000 0.000 0.260 285 C C 0.103 174.937 174.990 -0.260 0.000 1.396 285 C CA 0.738 59.300 59.018 -0.759 0.000 2.176 285 C CB -2.807 24.458 27.740 -0.791 0.000 1.417 285 C HN 0.570 nan 8.230 nan 0.000 0.517 286 T N 0.632 115.242 114.554 0.093 0.000 2.874 286 T HA 0.184 4.534 4.350 -0.000 0.000 0.321 286 T C 0.872 175.785 174.700 0.355 0.000 1.075 286 T CA -0.476 61.748 62.100 0.207 0.000 0.966 286 T CB 0.974 69.967 68.868 0.208 0.000 1.001 286 T HN 0.400 nan 8.240 nan 0.000 0.476 287 D N 1.437 122.044 120.400 0.345 0.000 2.322 287 D HA -0.097 4.543 4.640 -0.000 0.000 0.210 287 D C 1.442 177.840 176.300 0.163 0.000 0.983 287 D CA 0.907 55.076 54.000 0.282 0.000 0.902 287 D CB -0.129 40.794 40.800 0.206 0.000 0.905 287 D HN 0.527 nan 8.370 nan 0.000 0.483 288 V N -2.266 117.743 119.914 0.158 0.000 2.904 288 V HA 0.276 4.396 4.120 -0.000 0.000 0.305 288 V C 1.364 177.535 176.094 0.127 0.000 1.067 288 V CA -0.608 61.761 62.300 0.114 0.000 1.044 288 V CB 1.786 33.667 31.823 0.097 0.000 1.050 288 V HN -0.220 nan 8.190 nan 0.000 0.475 289 S N 1.159 116.916 115.700 0.096 0.000 2.377 289 S HA 0.064 4.534 4.470 -0.000 0.000 0.223 289 S C 0.933 175.603 174.600 0.118 0.000 1.030 289 S CA 1.150 59.413 58.200 0.104 0.000 0.970 289 S CB -0.011 63.226 63.200 0.062 0.000 0.830 289 S HN 0.951 nan 8.310 nan 0.000 0.473 290 S N 0.514 116.267 115.700 0.089 0.000 2.549 290 S HA 0.599 5.068 4.470 -0.000 0.000 0.280 290 S C -1.458 173.139 174.600 -0.005 0.000 1.109 290 S CA -0.635 57.606 58.200 0.069 0.000 0.905 290 S CB 1.722 64.977 63.200 0.092 0.000 1.081 290 S HN 0.171 nan 8.310 nan 0.000 0.477 291 T N 4.524 119.037 114.554 -0.069 0.000 2.965 291 T HA 0.401 4.751 4.350 -0.000 0.000 0.306 291 T C -0.460 174.123 174.700 -0.194 0.000 0.991 291 T CA -0.576 61.455 62.100 -0.115 0.000 1.001 291 T CB 0.458 69.247 68.868 -0.131 0.000 0.984 291 T HN 0.517 nan 8.240 nan 0.000 0.446 292 I N 2.733 123.137 120.570 -0.277 0.000 2.533 292 I HA 0.122 4.292 4.170 -0.000 0.000 0.284 292 I C 0.671 176.708 176.117 -0.132 0.000 1.109 292 I CA -0.070 61.007 61.300 -0.371 0.000 1.412 292 I CB 0.400 38.077 38.000 -0.540 0.000 1.396 292 I HN 0.699 nan 8.210 nan 0.000 0.543 293 D N 5.410 125.743 120.400 -0.111 0.000 2.563 293 D HA 0.050 4.690 4.640 -0.000 0.000 0.222 293 D C 1.459 177.764 176.300 0.008 0.000 1.145 293 D CA 0.016 54.049 54.000 0.055 0.000 1.001 293 D CB 0.778 41.639 40.800 0.103 0.000 1.049 293 D HN 0.657 nan 8.370 nan 0.000 0.515 294 S N 1.515 117.228 115.700 0.022 0.000 2.401 294 S HA -0.341 4.128 4.470 -0.000 0.000 0.236 294 S C 1.954 176.575 174.600 0.036 0.000 1.058 294 S CA 1.952 60.171 58.200 0.032 0.000 1.151 294 S CB -0.752 62.480 63.200 0.053 0.000 1.049 294 S HN 0.432 nan 8.310 nan 0.000 0.432 295 S N 1.838 117.568 115.700 0.050 0.000 2.488 295 S HA 0.039 4.509 4.470 -0.000 0.000 0.246 295 S C 1.608 176.230 174.600 0.035 0.000 0.992 295 S CA 1.279 59.508 58.200 0.047 0.000 0.963 295 S CB -0.706 62.528 63.200 0.057 0.000 0.754 295 S HN 0.529 nan 8.310 nan 0.000 0.519 296 L N 0.657 121.893 121.223 0.021 0.000 2.357 296 L HA 0.128 4.467 4.340 -0.000 0.000 0.211 296 L C 0.733 177.595 176.870 -0.013 0.000 1.075 296 L CA 0.225 55.064 54.840 -0.001 0.000 0.830 296 L CB -0.531 41.511 42.059 -0.028 0.000 0.996 296 L HN 0.150 nan 8.230 nan 0.000 0.467 297 T N 3.520 118.066 114.554 -0.013 0.000 2.866 297 T HA 0.179 4.529 4.350 -0.000 0.000 0.293 297 T C -0.100 174.600 174.700 -0.001 0.000 1.005 297 T CA 0.623 62.720 62.100 -0.005 0.000 1.162 297 T CB -0.108 68.773 68.868 0.022 0.000 0.968 297 T HN 0.152 nan 8.240 nan 0.000 0.530 298 M N 1.269 120.865 119.600 -0.007 0.000 2.470 298 M HA 0.760 5.240 4.480 -0.000 0.000 0.285 298 M C -1.539 174.754 176.300 -0.012 0.000 1.213 298 M CA -1.203 54.096 55.300 -0.002 0.000 0.901 298 M CB 1.797 34.400 32.600 0.004 0.000 1.718 298 M HN 0.151 nan 8.290 nan 0.000 0.469 299 V N 2.925 122.837 119.914 -0.004 0.000 2.769 299 V HA 0.714 4.833 4.120 -0.000 0.000 0.312 299 V C -0.285 175.814 176.094 0.009 0.000 1.058 299 V CA -0.622 61.672 62.300 -0.009 0.000 0.952 299 V CB 2.241 34.058 31.823 -0.010 0.000 1.019 299 V HN 0.876 nan 8.190 nan 0.000 0.445 300 M N 1.878 121.481 119.600 0.005 0.000 2.393 300 M HA 0.430 4.910 4.480 -0.000 0.000 0.299 300 M C 0.887 177.196 176.300 0.014 0.000 1.103 300 M CA -0.041 55.266 55.300 0.011 0.000 0.910 300 M CB 1.269 33.873 32.600 0.007 0.000 1.659 300 M HN 0.937 nan 8.290 nan 0.000 0.445 301 G N 2.123 110.934 108.800 0.018 0.000 2.269 301 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.277 301 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.277 301 G C 0.261 175.176 174.900 0.025 0.000 1.008 301 G CA 1.013 46.124 45.100 0.019 0.000 0.774 301 G HN 0.921 nan 8.290 nan 0.000 0.511 302 D N -1.434 118.986 120.400 0.034 0.000 2.328 302 D HA -0.205 4.435 4.640 -0.000 0.000 0.167 302 D C 0.957 177.279 176.300 0.037 0.000 1.205 302 D CA 2.039 56.068 54.000 0.049 0.000 1.128 302 D CB -1.462 39.371 40.800 0.054 0.000 1.157 302 D HN 0.768 nan 8.370 nan 0.000 0.468 303 D N -0.224 120.188 120.400 0.020 0.000 2.498 303 D HA 0.115 4.755 4.640 -0.000 0.000 0.223 303 D C 0.865 177.160 176.300 -0.008 0.000 1.125 303 D CA -0.220 53.788 54.000 0.012 0.000 0.835 303 D CB -0.074 40.741 40.800 0.025 0.000 1.086 303 D HN 0.267 nan 8.370 nan 0.000 0.510 304 M N 2.401 121.996 119.600 -0.010 0.000 2.069 304 M HA 0.327 4.806 4.480 -0.000 0.000 0.349 304 M C -1.503 174.779 176.300 -0.029 0.000 1.194 304 M CA -0.447 54.845 55.300 -0.014 0.000 1.081 304 M CB 1.165 33.763 32.600 -0.003 0.000 1.500 304 M HN -0.315 nan 8.290 nan 0.000 0.438 305 V N 5.327 125.214 119.914 -0.045 0.000 2.427 305 V HA 0.488 4.607 4.120 -0.000 0.000 0.286 305 V C -0.269 175.818 176.094 -0.012 0.000 1.034 305 V CA -0.755 61.510 62.300 -0.059 0.000 0.893 305 V CB 1.598 33.342 31.823 -0.131 0.000 0.982 305 V HN 0.743 nan 8.190 nan 0.000 0.452 306 K N 3.392 123.790 120.400 -0.004 0.000 2.270 306 K HA 0.795 5.115 4.320 -0.000 0.000 0.255 306 K C -1.891 174.721 176.600 0.021 0.000 0.936 306 K CA -0.487 55.808 56.287 0.014 0.000 0.809 306 K CB 2.167 34.665 32.500 -0.003 0.000 1.131 306 K HN 0.501 nan 8.250 nan 0.000 0.427 307 V N 5.407 125.345 119.914 0.040 0.000 2.686 307 V HA 0.404 4.523 4.120 -0.000 0.000 0.306 307 V C -0.562 175.453 176.094 -0.132 0.000 1.065 307 V CA -1.012 61.272 62.300 -0.027 0.000 0.894 307 V CB 1.732 33.575 31.823 0.033 0.000 1.004 307 V HN 0.713 nan 8.190 nan 0.000 0.424 308 I N 3.514 123.946 120.570 -0.229 0.000 2.498 308 I HA 0.845 5.014 4.170 -0.000 0.000 0.301 308 I C 0.348 176.186 176.117 -0.464 0.000 0.984 308 I CA -0.366 60.746 61.300 -0.313 0.000 1.204 308 I CB 1.689 39.486 38.000 -0.338 0.000 1.362 308 I HN 0.781 nan 8.210 nan 0.000 0.471 309 A N 5.722 128.257 122.820 -0.475 0.000 2.459 309 A HA 0.622 4.942 4.320 -0.000 0.000 0.296 309 A C -1.692 175.725 177.584 -0.277 0.000 1.039 309 A CA -0.594 51.178 52.037 -0.442 0.000 0.698 309 A CB 0.647 19.344 19.000 -0.506 0.000 1.261 309 A HN 0.635 nan 8.150 nan 0.000 0.405 310 W N 0.823 121.965 121.300 -0.263 0.000 2.332 310 W HA 0.674 5.333 4.660 -0.000 0.000 0.351 310 W C -0.205 176.250 176.519 -0.107 0.000 1.195 310 W CA 0.233 57.366 57.345 -0.354 0.000 1.334 310 W CB 1.035 29.891 29.460 -1.008 0.000 1.206 310 W HN 0.752 nan 8.180 nan 0.000 0.637 311 Y N -1.162 119.189 120.300 0.086 0.000 2.457 311 Y HA 0.171 4.720 4.550 -0.000 0.000 0.322 311 Y C -1.209 174.765 175.900 0.124 0.000 1.218 311 Y CA -1.724 56.423 58.100 0.080 0.000 1.116 311 Y CB 0.483 39.003 38.460 0.100 0.000 1.335 311 Y HN 0.352 nan 8.280 nan 0.000 0.452 312 D N 4.215 124.771 120.400 0.261 0.000 2.453 312 D HA 0.023 4.662 4.640 -0.000 0.000 0.223 312 D C 0.644 177.118 176.300 0.290 0.000 1.183 312 D CA 0.122 54.245 54.000 0.205 0.000 0.933 312 D CB 0.373 41.323 40.800 0.251 0.000 1.038 312 D HN 0.827 nan 8.370 nan 0.000 0.513 313 N N 2.682 121.522 118.700 0.234 0.000 2.493 313 N HA -0.225 4.515 4.740 -0.000 0.000 0.191 313 N C 0.720 176.378 175.510 0.247 0.000 1.041 313 N CA 1.064 54.303 53.050 0.316 0.000 0.904 313 N CB 0.184 38.800 38.487 0.215 0.000 0.948 313 N HN 0.584 nan 8.380 nan 0.000 0.446 314 E N -0.567 119.771 120.200 0.230 0.000 2.182 314 E HA 0.027 4.377 4.350 -0.000 0.000 0.195 314 E C 1.587 178.368 176.600 0.300 0.000 0.933 314 E CA -0.330 56.211 56.400 0.235 0.000 0.940 314 E CB -0.192 29.617 29.700 0.181 0.000 0.945 314 E HN 0.273 nan 8.360 nan 0.000 0.477 315 W N 1.842 123.209 121.300 0.112 0.000 2.381 315 W HA -0.109 4.551 4.660 -0.000 0.000 0.321 315 W C 2.077 178.665 176.519 0.116 0.000 1.196 315 W CA 2.062 59.462 57.345 0.091 0.000 1.304 315 W CB -0.602 28.892 29.460 0.057 0.000 1.166 315 W HN 0.161 nan 8.180 nan 0.000 0.473 316 G N -0.307 108.704 108.800 0.352 0.000 2.505 316 G HA2 -0.415 3.544 3.960 -0.000 0.000 0.220 316 G HA3 -0.415 3.544 3.960 -0.000 0.000 0.220 316 G C 1.295 176.265 174.900 0.117 0.000 1.145 316 G CA 1.442 46.673 45.100 0.219 0.000 0.761 316 G HN 0.439 nan 8.290 nan 0.000 0.571 317 Y N 1.946 122.295 120.300 0.082 0.000 2.089 317 Y HA -0.126 4.423 4.550 -0.000 0.000 0.282 317 Y C 3.201 179.096 175.900 -0.010 0.000 1.139 317 Y CA 1.770 59.899 58.100 0.049 0.000 1.123 317 Y CB -0.521 37.989 38.460 0.083 0.000 0.980 317 Y HN 0.236 nan 8.280 nan 0.000 0.493 318 S N 0.357 116.049 115.700 -0.013 0.000 2.368 318 S HA -0.309 4.160 4.470 -0.000 0.000 0.226 318 S C 1.851 176.299 174.600 -0.252 0.000 1.044 318 S CA 1.643 59.776 58.200 -0.111 0.000 1.062 318 S CB -0.483 62.621 63.200 -0.160 0.000 0.931 318 S HN 0.531 nan 8.310 nan 0.000 0.440 319 Q N 0.319 119.885 119.800 -0.389 0.000 2.248 319 Q HA -0.078 4.261 4.340 -0.000 0.000 0.208 319 Q C 2.250 178.119 176.000 -0.219 0.000 0.984 319 Q CA 1.066 56.663 55.803 -0.344 0.000 0.875 319 Q CB -0.223 28.334 28.738 -0.303 0.000 0.910 319 Q HN 0.360 nan 8.270 nan 0.000 0.433 320 R N -0.336 120.022 120.500 -0.238 0.000 2.055 320 R HA -0.009 4.331 4.340 -0.000 0.000 0.226 320 R C 2.437 178.589 176.300 -0.247 0.000 1.135 320 R CA 0.552 56.512 56.100 -0.234 0.000 0.959 320 R CB -1.120 29.006 30.300 -0.290 0.000 0.854 320 R HN 0.112 nan 8.270 nan 0.000 0.431 321 V N 1.100 120.802 119.914 -0.354 0.000 2.250 321 V HA -0.277 3.843 4.120 -0.000 0.000 0.250 321 V C 2.607 178.717 176.094 0.027 0.000 1.060 321 V CA 2.039 64.215 62.300 -0.207 0.000 1.030 321 V CB -0.597 31.126 31.823 -0.167 0.000 0.643 321 V HN 0.042 nan 8.190 nan 0.000 0.445 322 V N -0.039 119.949 119.914 0.123 0.000 2.287 322 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 322 V C 2.260 178.336 176.094 -0.031 0.000 1.053 322 V CA 2.409 64.755 62.300 0.076 0.000 1.027 322 V CB -0.799 30.876 31.823 -0.247 0.000 0.646 322 V HN 0.556 nan 8.190 nan 0.000 0.447 323 D N -0.512 119.838 120.400 -0.084 0.000 2.182 323 D HA -0.137 4.503 4.640 -0.000 0.000 0.201 323 D C 1.819 178.071 176.300 -0.080 0.000 0.986 323 D CA 0.965 54.916 54.000 -0.081 0.000 0.847 323 D CB -0.185 40.565 40.800 -0.083 0.000 0.942 323 D HN 0.338 nan 8.370 nan 0.000 0.467 324 L N 0.542 121.710 121.223 -0.091 0.000 2.023 324 L HA 0.079 4.418 4.340 -0.000 0.000 0.205 324 L C 2.068 178.861 176.870 -0.128 0.000 1.073 324 L CA 1.700 56.467 54.840 -0.121 0.000 0.745 324 L CB -0.998 40.989 42.059 -0.120 0.000 0.900 324 L HN -0.027 nan 8.230 nan 0.000 0.435 325 A N -0.987 121.789 122.820 -0.074 0.000 1.972 325 A HA -0.255 4.064 4.320 -0.000 0.000 0.219 325 A C 2.024 179.576 177.584 -0.053 0.000 1.169 325 A CA 1.846 53.850 52.037 -0.055 0.000 0.635 325 A CB -0.957 18.059 19.000 0.027 0.000 0.810 325 A HN 0.537 nan 8.150 nan 0.000 0.446 326 D N -0.308 120.064 120.400 -0.048 0.000 2.149 326 D HA -0.116 4.524 4.640 -0.000 0.000 0.198 326 D C 1.734 178.006 176.300 -0.046 0.000 0.990 326 D CA 1.147 55.115 54.000 -0.054 0.000 0.839 326 D CB -0.119 40.645 40.800 -0.060 0.000 0.948 326 D HN 0.526 nan 8.370 nan 0.000 0.460 327 I N -0.568 119.966 120.570 -0.060 0.000 2.193 327 I HA -0.200 3.970 4.170 -0.000 0.000 0.240 327 I C 2.222 178.350 176.117 0.019 0.000 1.084 327 I CA 0.412 61.690 61.300 -0.038 0.000 1.365 327 I CB -0.191 37.753 38.000 -0.093 0.000 1.064 327 I HN -0.075 nan 8.210 nan 0.000 0.410 328 V N 1.483 121.366 119.914 -0.052 0.000 2.370 328 V HA -0.375 3.744 4.120 -0.000 0.000 0.252 328 V C 2.693 178.934 176.094 0.245 0.000 1.068 328 V CA 2.137 64.514 62.300 0.128 0.000 1.061 328 V CB -1.123 30.731 31.823 0.051 0.000 0.656 328 V HN 0.533 nan 8.190 nan 0.000 0.455 329 A N -0.388 122.456 122.820 0.041 0.000 1.930 329 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 329 A C 1.343 178.955 177.584 0.047 0.000 1.175 329 A CA 1.104 53.097 52.037 -0.072 0.000 0.627 329 A CB -0.412 18.509 19.000 -0.131 0.000 0.815 329 A HN 0.615 nan 8.150 nan 0.000 0.443 330 N N -0.237 118.516 118.700 0.088 0.000 2.434 330 N HA 0.230 4.970 4.740 -0.000 0.000 0.266 330 N C -0.363 175.269 175.510 0.202 0.000 1.223 330 N CA -0.226 52.887 53.050 0.105 0.000 0.972 330 N CB 0.314 38.839 38.487 0.064 0.000 1.207 330 N HN 0.234 nan 8.380 nan 0.000 0.525 331 K N -0.428 120.071 120.400 0.165 0.000 3.071 331 K HA -0.185 4.135 4.320 -0.000 0.000 0.262 331 K C -0.829 175.928 176.600 0.262 0.000 0.977 331 K CA 0.572 56.961 56.287 0.171 0.000 0.721 331 K CB -0.882 31.719 32.500 0.168 0.000 1.293 331 K HN 0.591 nan 8.250 nan 0.000 0.475 332 W N 2.649 123.951 121.300 0.003 0.000 2.475 332 W HA 0.233 4.893 4.660 -0.000 0.000 0.320 332 W C -0.381 175.949 176.519 -0.314 0.000 1.022 332 W CA -0.556 56.717 57.345 -0.121 0.000 1.240 332 W CB 0.813 30.297 29.460 0.040 0.000 1.328 332 W HN 0.214 nan 8.180 nan 0.000 0.439 333 Q N 0.000 119.303 119.800 -0.828 0.000 2.315 333 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 333 Q CA 0.000 55.492 55.803 -0.518 0.000 1.022 333 Q CB 0.000 28.535 28.738 -0.338 0.000 1.108 333 Q HN 0.000 nan 8.270 nan 0.000 0.481