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 1dg1_1_H DATA FIRST_RESID 9 DATA SEQUENCE KPHVNVGTIG HVDHGKTTLT AAITTVLAKT YGGAARAFDQ IDNAPEEKAR DATA SEQUENCE GITINTSHVE YDTPTRHYAH VDCPGHADYV KNMITGAAQM DGAILVVAAT DATA SEQUENCE DGPMPQTREH ILLGRQVGVP YIIVFLNKCD MVDDEELLEL VEMEVRELLS DATA SEQUENCE QYDFPGDDTP IVRGSALKAL EGDAEWEAKI LELAGFLDSY IPEPERAIDK DATA SEQUENCE PFLLPIEDVF SISGRGTVVT GRVERGIIKV GEEVEIVGIK ETQKSTCTGV DATA SEQUENCE EMFRKLLDEG RAGENVGVLL RGIKREEIER GQVLAKPGTI KPHTKFESEV DATA SEQUENCE YILSKDEGGR HTPFFKGYRP QFYFRTTDVT GTIELPEGVE MVMPGDNIKM DATA SEQUENCE VVTLIHPIAM DDGLRFAIRE GGRTVGAGVV AKVLS 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 9 K HA 0.000 nan 4.320 nan 0.000 0.191 9 K C 0.000 176.599 176.600 -0.001 0.000 0.988 9 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 9 K CB 0.000 32.503 32.500 0.005 0.000 1.064 10 P HA 0.071 nan 4.420 nan 0.000 0.269 10 P C -1.057 176.241 177.300 -0.003 0.000 1.211 10 P CA 0.051 63.147 63.100 -0.006 0.000 0.781 10 P CB 0.222 31.902 31.700 -0.033 0.000 0.877 11 H N 0.629 119.654 119.070 -0.074 0.000 2.539 11 H HA 0.558 5.113 4.556 -0.001 0.000 0.332 11 H C -1.241 174.029 175.328 -0.097 0.000 1.031 11 H CA -0.712 55.297 56.048 -0.066 0.000 1.206 11 H CB 0.683 30.443 29.762 -0.004 0.000 1.446 11 H HN 0.021 nan 8.280 nan 0.000 0.496 12 V N 4.902 124.587 119.914 -0.381 0.000 2.680 12 V HA 0.290 4.409 4.120 -0.001 0.000 0.309 12 V C -0.439 175.554 176.094 -0.168 0.000 1.052 12 V CA -0.982 61.210 62.300 -0.181 0.000 0.908 12 V CB 1.977 33.688 31.823 -0.185 0.000 1.001 12 V HN 0.874 nan 8.190 nan 0.000 0.431 13 N N 1.879 120.604 118.700 0.041 0.000 2.424 13 N HA 0.716 5.456 4.740 -0.001 0.000 0.271 13 N C -0.628 174.936 175.510 0.091 0.000 0.985 13 N CA -0.412 52.677 53.050 0.065 0.000 0.921 13 N CB 2.093 40.651 38.487 0.119 0.000 1.149 13 N HN 0.655 nan 8.380 nan 0.000 0.492 14 V N -0.950 119.003 119.914 0.064 0.000 3.105 14 V HA 1.055 5.174 4.120 -0.001 0.000 0.311 14 V C 0.089 176.066 176.094 -0.195 0.000 1.287 14 V CA -0.849 61.468 62.300 0.029 0.000 1.066 14 V CB 1.551 33.460 31.823 0.144 0.000 1.105 14 V HN 0.648 nan 8.190 nan 0.000 0.462 15 G N -0.309 108.316 108.800 -0.290 0.000 2.489 15 G HA2 0.605 4.564 3.960 -0.001 0.000 0.291 15 G HA3 0.605 4.564 3.960 -0.001 0.000 0.291 15 G C -0.820 173.920 174.900 -0.267 0.000 1.487 15 G CA 0.024 44.795 45.100 -0.548 0.000 0.795 15 G HN 1.425 nan 8.290 nan 0.000 0.513 16 T N -0.607 113.849 114.554 -0.163 0.000 2.806 16 T HA 0.691 5.040 4.350 -0.001 0.000 0.290 16 T C 0.420 175.128 174.700 0.014 0.000 0.966 16 T CA -0.466 61.654 62.100 0.034 0.000 1.060 16 T CB 1.118 70.080 68.868 0.156 0.000 0.927 16 T HN 1.109 nan 8.240 nan 0.000 0.485 17 I N -1.162 119.360 120.570 -0.080 0.000 2.934 17 I HA 0.968 5.137 4.170 -0.001 0.000 0.306 17 I C 0.026 176.092 176.117 -0.085 0.000 1.110 17 I CA -1.170 59.965 61.300 -0.275 0.000 1.019 17 I CB 2.098 39.959 38.000 -0.232 0.000 1.227 17 I HN 1.064 nan 8.210 nan 0.000 0.434 18 G N 1.456 110.268 108.800 0.020 0.000 2.345 18 G HA2 0.066 4.025 3.960 -0.001 0.000 0.310 18 G HA3 0.066 4.025 3.960 -0.001 0.000 0.310 18 G C -1.550 173.211 174.900 -0.231 0.000 1.476 18 G CA -0.891 44.166 45.100 -0.072 0.000 0.978 18 G HN 1.060 nan 8.290 nan 0.000 0.656 19 H N -0.167 118.622 119.070 -0.469 0.000 2.929 19 H HA 0.255 4.811 4.556 -0.001 0.000 0.358 19 H C 0.906 176.009 175.328 -0.375 0.000 1.111 19 H CA 1.062 56.762 56.048 -0.581 0.000 1.409 19 H CB 1.418 30.649 29.762 -0.884 0.000 1.373 19 H HN 0.606 nan 8.280 nan 0.000 0.610 20 V N 4.365 123.996 119.914 -0.473 0.000 2.901 20 V HA -0.125 3.994 4.120 -0.001 0.000 0.307 20 V C 0.509 176.660 176.094 0.096 0.000 1.084 20 V CA 0.891 63.111 62.300 -0.132 0.000 1.184 20 V CB 0.186 31.910 31.823 -0.166 0.000 0.941 20 V HN 1.107 nan 8.190 nan 0.000 0.493 21 D N 2.364 122.850 120.400 0.143 0.000 2.978 21 D HA -0.217 4.422 4.640 -0.001 0.000 0.205 21 D C 0.887 177.355 176.300 0.280 0.000 1.093 21 D CA 1.780 55.900 54.000 0.199 0.000 1.006 21 D CB -1.269 39.639 40.800 0.180 0.000 1.116 21 D HN 0.966 nan 8.370 nan 0.000 0.419 22 H N -0.261 118.866 119.070 0.095 0.000 2.547 22 H HA 0.250 4.805 4.556 -0.001 0.000 0.266 22 H C 1.753 177.127 175.328 0.077 0.000 0.988 22 H CA 0.543 56.633 56.048 0.071 0.000 1.147 22 H CB 0.363 30.165 29.762 0.066 0.000 1.365 22 H HN 0.370 nan 8.280 nan 0.000 0.589 23 G N 1.492 110.408 108.800 0.193 0.000 2.140 23 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.211 23 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.211 23 G C 0.972 175.964 174.900 0.152 0.000 1.013 23 G CA 0.161 45.352 45.100 0.152 0.000 0.705 23 G HN 0.351 nan 8.290 nan 0.000 0.508 24 K N -0.573 119.925 120.400 0.163 0.000 2.147 24 K HA -0.041 4.278 4.320 -0.001 0.000 0.205 24 K C 2.405 179.093 176.600 0.147 0.000 1.049 24 K CA 1.756 58.131 56.287 0.147 0.000 0.936 24 K CB -0.109 32.485 32.500 0.157 0.000 0.722 24 K HN 0.396 nan 8.250 nan 0.000 0.446 25 T N 0.148 114.807 114.554 0.176 0.000 3.009 25 T HA -0.034 4.316 4.350 -0.001 0.000 0.258 25 T C 1.890 176.758 174.700 0.279 0.000 1.063 25 T CA 1.060 63.254 62.100 0.157 0.000 1.139 25 T CB -0.046 68.824 68.868 0.004 0.000 0.890 25 T HN 0.181 nan 8.240 nan 0.000 0.471 26 T N 3.100 117.866 114.554 0.353 0.000 2.777 26 T HA 0.063 4.412 4.350 -0.001 0.000 0.266 26 T C 1.892 176.630 174.700 0.065 0.000 1.040 26 T CA 0.544 62.781 62.100 0.227 0.000 1.141 26 T CB -0.354 68.536 68.868 0.037 0.000 0.868 26 T HN 0.132 nan 8.240 nan 0.000 0.444 27 L N 1.087 122.316 121.223 0.010 0.000 2.017 27 L HA -0.141 4.198 4.340 -0.001 0.000 0.208 27 L C 2.394 179.163 176.870 -0.167 0.000 1.073 27 L CA 1.843 56.600 54.840 -0.139 0.000 0.745 27 L CB -1.208 40.726 42.059 -0.209 0.000 0.894 27 L HN 0.293 nan 8.230 nan 0.000 0.432 28 T N 0.366 114.868 114.554 -0.087 0.000 2.788 28 T HA -0.134 4.216 4.350 -0.001 0.000 0.268 28 T C 1.897 176.509 174.700 -0.145 0.000 1.044 28 T CA 1.329 63.327 62.100 -0.170 0.000 1.139 28 T CB -0.211 68.644 68.868 -0.021 0.000 0.867 28 T HN 0.557 nan 8.240 nan 0.000 0.454 29 A N 1.365 124.166 122.820 -0.032 0.000 1.872 29 A HA 0.262 4.582 4.320 -0.001 0.000 0.214 29 A C 2.666 180.217 177.584 -0.056 0.000 1.187 29 A CA 1.645 53.683 52.037 0.002 0.000 0.614 29 A CB -1.156 17.916 19.000 0.120 0.000 0.826 29 A HN 0.482 nan 8.150 nan 0.000 0.442 30 A N 0.101 122.876 122.820 -0.076 0.000 1.908 30 A HA -0.133 4.186 4.320 -0.001 0.000 0.218 30 A C 2.132 179.613 177.584 -0.173 0.000 1.181 30 A CA 1.626 53.601 52.037 -0.104 0.000 0.627 30 A CB -0.671 18.267 19.000 -0.103 0.000 0.818 30 A HN 0.513 nan 8.150 nan 0.000 0.445 31 I N 0.098 120.502 120.570 -0.278 0.000 2.099 31 I HA -0.273 3.896 4.170 -0.001 0.000 0.239 31 I C 2.974 178.847 176.117 -0.406 0.000 1.066 31 I CA 2.031 63.071 61.300 -0.433 0.000 1.324 31 I CB -0.844 36.729 38.000 -0.712 0.000 1.037 31 I HN 0.580 nan 8.210 nan 0.000 0.401 32 T N -2.108 112.260 114.554 -0.309 0.000 2.759 32 T HA -0.180 4.169 4.350 -0.001 0.000 0.269 32 T C 1.785 176.444 174.700 -0.069 0.000 1.042 32 T CA 2.053 64.079 62.100 -0.123 0.000 1.140 32 T CB -0.880 67.996 68.868 0.013 0.000 0.864 32 T HN 0.259 nan 8.240 nan 0.000 0.455 33 T N 1.672 116.180 114.554 -0.076 0.000 2.701 33 T HA -0.010 4.339 4.350 -0.001 0.000 0.263 33 T C 2.160 176.821 174.700 -0.066 0.000 1.040 33 T CA 1.377 63.448 62.100 -0.049 0.000 1.147 33 T CB -0.601 68.244 68.868 -0.039 0.000 0.865 33 T HN 0.278 nan 8.240 nan 0.000 0.426 34 V N 1.802 121.658 119.914 -0.096 0.000 2.358 34 V HA -0.066 4.053 4.120 -0.001 0.000 0.246 34 V C 2.504 178.510 176.094 -0.146 0.000 1.047 34 V CA 1.316 63.548 62.300 -0.112 0.000 1.035 34 V CB -0.705 31.052 31.823 -0.110 0.000 0.658 34 V HN 0.441 nan 8.190 nan 0.000 0.452 35 L N -0.043 121.105 121.223 -0.125 0.000 2.201 35 L HA -0.101 4.238 4.340 -0.001 0.000 0.212 35 L C 2.688 179.559 176.870 0.001 0.000 1.105 35 L CA 1.391 56.201 54.840 -0.050 0.000 0.775 35 L CB -0.913 41.177 42.059 0.052 0.000 0.913 35 L HN 0.393 nan 8.230 nan 0.000 0.440 36 A N 1.526 124.343 122.820 -0.005 0.000 1.873 36 A HA -0.203 4.116 4.320 -0.001 0.000 0.215 36 A C 2.349 179.928 177.584 -0.008 0.000 1.186 36 A CA 1.713 53.764 52.037 0.024 0.000 0.616 36 A CB -0.361 18.654 19.000 0.024 0.000 0.823 36 A HN 0.484 nan 8.150 nan 0.000 0.442 37 K N -1.171 119.199 120.400 -0.049 0.000 2.288 37 K HA -0.036 4.283 4.320 -0.001 0.000 0.201 37 K C 1.442 177.980 176.600 -0.103 0.000 1.048 37 K CA 1.750 58.002 56.287 -0.059 0.000 0.956 37 K CB -0.341 32.123 32.500 -0.059 0.000 0.746 37 K HN 0.320 nan 8.250 nan 0.000 0.461 38 T N 0.058 114.492 114.554 -0.199 0.000 2.904 38 T HA 0.047 4.397 4.350 -0.001 0.000 0.243 38 T C 1.053 175.577 174.700 -0.292 0.000 1.024 38 T CA 0.753 62.630 62.100 -0.372 0.000 1.158 38 T CB -0.208 68.203 68.868 -0.760 0.000 0.867 38 T HN 0.315 nan 8.240 nan 0.000 0.429 39 Y N 0.995 121.308 120.300 0.021 0.000 2.458 39 Y HA 0.480 5.029 4.550 -0.001 0.000 0.256 39 Y C 1.286 177.212 175.900 0.044 0.000 1.159 39 Y CA -0.284 57.837 58.100 0.035 0.000 1.261 39 Y CB 0.610 39.099 38.460 0.048 0.000 1.119 39 Y HN 0.392 nan 8.280 nan 0.000 0.524 40 G N 0.103 108.990 108.800 0.145 0.000 2.785 40 G HA2 0.332 4.291 3.960 -0.001 0.000 0.686 40 G HA3 0.332 4.291 3.960 -0.001 0.000 0.686 40 G C -0.193 174.783 174.900 0.126 0.000 1.155 40 G CA -0.563 44.605 45.100 0.113 0.000 0.760 40 G HN 0.909 nan 8.290 nan 0.000 0.624 41 G N -0.468 108.390 108.800 0.097 0.000 2.334 41 G HA2 0.701 4.661 3.960 -0.001 0.000 0.249 41 G HA3 0.701 4.661 3.960 -0.001 0.000 0.249 41 G C -0.356 174.593 174.900 0.081 0.000 1.327 41 G CA 0.958 46.122 45.100 0.106 0.000 0.979 41 G HN 2.761 nan 8.290 nan 0.000 0.471 42 A N -0.816 122.055 122.820 0.086 0.000 2.374 42 A HA 1.000 5.320 4.320 -0.001 0.000 0.305 42 A C 0.233 177.855 177.584 0.063 0.000 1.053 42 A CA 0.718 52.795 52.037 0.066 0.000 0.726 42 A CB 1.208 20.246 19.000 0.064 0.000 1.229 42 A HN 2.440 nan 8.150 nan 0.000 0.431 43 A N 2.719 125.564 122.820 0.042 0.000 2.340 43 A HA 0.699 5.018 4.320 -0.001 0.000 0.268 43 A C 0.197 177.802 177.584 0.036 0.000 1.100 43 A CA -0.460 51.596 52.037 0.031 0.000 0.803 43 A CB 0.378 19.387 19.000 0.015 0.000 1.043 43 A HN 0.763 nan 8.150 nan 0.000 0.488 44 R N 0.921 121.442 120.500 0.034 0.000 2.514 44 R HA 0.592 4.931 4.340 -0.001 0.000 0.301 44 R C -0.165 176.159 176.300 0.041 0.000 0.962 44 R CA -0.341 55.782 56.100 0.038 0.000 0.882 44 R CB 1.890 32.214 30.300 0.041 0.000 1.143 44 R HN 0.811 nan 8.270 nan 0.000 0.452 45 A N 2.116 124.965 122.820 0.048 0.000 2.322 45 A HA 0.191 4.510 4.320 -0.001 0.000 0.269 45 A C 0.824 178.471 177.584 0.106 0.000 1.094 45 A CA -0.457 51.627 52.037 0.079 0.000 0.807 45 A CB 0.167 19.210 19.000 0.072 0.000 1.047 45 A HN 0.856 nan 8.150 nan 0.000 0.487 46 F N 0.997 120.945 119.950 -0.004 0.000 2.126 46 F HA -0.234 4.292 4.527 -0.001 0.000 0.299 46 F C 1.755 177.560 175.800 0.007 0.000 1.096 46 F CA 2.603 60.602 58.000 -0.001 0.000 1.255 46 F CB -0.006 38.991 39.000 -0.006 0.000 0.997 46 F HN 0.708 nan 8.300 nan 0.000 0.479 47 D N 0.135 120.582 120.400 0.079 0.000 2.104 47 D HA -0.242 4.397 4.640 -0.001 0.000 0.194 47 D C 2.104 178.343 176.300 -0.102 0.000 0.994 47 D CA 1.756 55.736 54.000 -0.033 0.000 0.830 47 D CB -0.755 40.089 40.800 0.074 0.000 0.959 47 D HN 0.518 nan 8.370 nan 0.000 0.452 48 Q N 0.237 120.011 119.800 -0.044 0.000 2.096 48 Q HA -0.109 4.230 4.340 -0.001 0.000 0.204 48 Q C 2.501 178.458 176.000 -0.070 0.000 0.982 48 Q CA 0.961 56.741 55.803 -0.038 0.000 0.850 48 Q CB -0.068 28.668 28.738 -0.003 0.000 0.901 48 Q HN 0.401 nan 8.270 nan 0.000 0.422 49 I N 0.114 120.618 120.570 -0.110 0.000 2.584 49 I HA -0.158 4.011 4.170 -0.001 0.000 0.255 49 I C 1.861 177.858 176.117 -0.200 0.000 1.145 49 I CA 0.720 61.949 61.300 -0.117 0.000 1.462 49 I CB -0.136 37.811 38.000 -0.089 0.000 1.102 49 I HN 0.131 nan 8.210 nan 0.000 0.433 50 D N 1.441 121.621 120.400 -0.365 0.000 2.117 50 D HA -0.206 4.433 4.640 -0.001 0.000 0.198 50 D C 1.405 177.582 176.300 -0.205 0.000 0.982 50 D CA 0.948 54.700 54.000 -0.414 0.000 0.828 50 D CB -0.147 40.224 40.800 -0.714 0.000 0.967 50 D HN 0.029 nan 8.370 nan 0.000 0.464 51 N N 0.510 119.119 118.700 -0.152 0.000 3.178 51 N HA 0.125 4.864 4.740 -0.001 0.000 0.300 51 N C -1.223 174.248 175.510 -0.063 0.000 1.242 51 N CA -0.069 52.931 53.050 -0.084 0.000 1.192 51 N CB -0.395 38.057 38.487 -0.058 0.000 1.463 51 N HN 0.122 nan 8.380 nan 0.000 0.539 52 A N 2.697 125.475 122.820 -0.069 0.000 2.450 52 A HA 0.395 4.714 4.320 -0.001 0.000 0.255 52 A C -2.007 175.556 177.584 -0.034 0.000 1.096 52 A CA -0.862 51.144 52.037 -0.051 0.000 0.778 52 A CB 0.016 18.972 19.000 -0.074 0.000 1.031 52 A HN 0.417 nan 8.150 nan 0.000 0.494 53 P HA 0.290 nan 4.420 nan 0.000 0.274 53 P C -0.586 176.707 177.300 -0.013 0.000 1.256 53 P CA -0.379 62.715 63.100 -0.008 0.000 0.795 53 P CB 0.550 32.253 31.700 0.005 0.000 1.038 54 E N 0.100 120.291 120.200 -0.016 0.000 2.179 54 E HA 0.469 4.818 4.350 -0.001 0.000 0.275 54 E C -0.925 175.666 176.600 -0.015 0.000 0.945 54 E CA -0.797 55.589 56.400 -0.022 0.000 0.792 54 E CB 1.388 31.072 29.700 -0.027 0.000 1.125 54 E HN 0.342 nan 8.360 nan 0.000 0.397 55 E N 1.784 121.975 120.200 -0.016 0.000 2.222 55 E HA 0.219 4.569 4.350 -0.001 0.000 0.267 55 E C -1.073 175.514 176.600 -0.022 0.000 0.884 55 E CA -0.937 55.456 56.400 -0.012 0.000 0.764 55 E CB 2.278 31.983 29.700 0.008 0.000 1.169 55 E HN 0.337 nan 8.360 nan 0.000 0.413 56 K N 2.266 122.654 120.400 -0.020 0.000 2.300 56 K HA 0.458 4.777 4.320 -0.001 0.000 0.264 56 K C -1.316 175.273 176.600 -0.019 0.000 1.083 56 K CA -0.319 55.956 56.287 -0.020 0.000 0.958 56 K CB 0.499 32.989 32.500 -0.017 0.000 1.318 56 K HN 0.538 nan 8.250 nan 0.000 0.448 57 A N 4.023 126.829 122.820 -0.023 0.000 2.260 57 A HA 0.333 4.652 4.320 -0.001 0.000 0.314 57 A C 0.142 177.714 177.584 -0.019 0.000 1.257 57 A CA -0.517 51.508 52.037 -0.021 0.000 0.871 57 A CB 0.460 19.445 19.000 -0.025 0.000 1.166 57 A HN 1.007 nan 8.150 nan 0.000 0.522 58 R N 1.850 122.341 120.500 -0.014 0.000 3.333 58 R HA -0.224 4.116 4.340 -0.001 0.000 0.256 58 R C 1.133 177.425 176.300 -0.012 0.000 1.010 58 R CA 1.399 57.491 56.100 -0.013 0.000 0.680 58 R CB -1.769 28.525 30.300 -0.012 0.000 1.102 58 R HN 2.622 nan 8.270 nan 0.000 0.440 59 G N -0.821 107.970 108.800 -0.015 0.000 2.220 59 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.269 59 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.269 59 G C 0.359 175.259 174.900 0.001 0.000 0.977 59 G CA 0.652 45.746 45.100 -0.011 0.000 0.634 59 G HN 0.463 nan 8.290 nan 0.000 0.539 60 I N 1.922 122.493 120.570 0.002 0.000 2.437 60 I HA 0.446 4.615 4.170 -0.001 0.000 0.298 60 I C 0.815 176.917 176.117 -0.024 0.000 0.984 60 I CA -0.295 61.008 61.300 0.005 0.000 1.214 60 I CB 1.741 39.743 38.000 0.004 0.000 1.365 60 I HN 0.189 nan 8.210 nan 0.000 0.469 61 T N 4.545 119.082 114.554 -0.028 0.000 2.837 61 T HA 0.774 5.123 4.350 -0.001 0.000 0.285 61 T C -0.439 174.218 174.700 -0.072 0.000 0.984 61 T CA -0.578 61.498 62.100 -0.040 0.000 1.049 61 T CB 1.208 70.059 68.868 -0.028 0.000 0.947 61 T HN 0.377 nan 8.240 nan 0.000 0.472 62 I N 1.946 122.469 120.570 -0.078 0.000 2.656 62 I HA 0.362 4.531 4.170 -0.001 0.000 0.292 62 I C -1.003 175.055 176.117 -0.098 0.000 1.144 62 I CA -1.279 59.952 61.300 -0.114 0.000 1.038 62 I CB 2.265 40.181 38.000 -0.140 0.000 1.244 62 I HN 0.478 nan 8.210 nan 0.000 0.420 63 N N 3.393 122.021 118.700 -0.121 0.000 2.414 63 N HA 0.519 5.259 4.740 -0.001 0.000 0.256 63 N C -1.101 174.321 175.510 -0.147 0.000 1.029 63 N CA -0.232 52.756 53.050 -0.104 0.000 0.948 63 N CB 1.388 39.817 38.487 -0.097 0.000 1.102 63 N HN 0.528 nan 8.380 nan 0.000 0.496 64 T N 0.404 114.899 114.554 -0.098 0.000 3.011 64 T HA 0.363 4.712 4.350 -0.001 0.000 0.303 64 T C -0.457 174.202 174.700 -0.069 0.000 0.997 64 T CA -0.627 61.380 62.100 -0.155 0.000 1.007 64 T CB 1.025 69.788 68.868 -0.175 0.000 1.017 64 T HN 0.171 nan 8.240 nan 0.000 0.443 65 S N 2.398 118.025 115.700 -0.122 0.000 2.480 65 S HA 0.485 4.954 4.470 -0.001 0.000 0.286 65 S C -0.702 173.850 174.600 -0.080 0.000 1.180 65 S CA -0.634 57.559 58.200 -0.013 0.000 1.075 65 S CB 0.224 63.411 63.200 -0.022 0.000 0.996 65 S HN 0.614 nan 8.310 nan 0.000 0.487 66 H N 0.633 119.713 119.070 0.016 0.000 2.505 66 H HA 0.601 5.157 4.556 -0.001 0.000 0.338 66 H C -0.045 175.316 175.328 0.054 0.000 1.057 66 H CA -0.676 55.396 56.048 0.039 0.000 1.202 66 H CB 1.146 30.924 29.762 0.026 0.000 1.466 66 H HN 0.427 nan 8.280 nan 0.000 0.499 67 V N 0.143 120.162 119.914 0.175 0.000 3.074 67 V HA 0.703 4.823 4.120 -0.001 0.000 0.314 67 V C -0.448 175.673 176.094 0.044 0.000 1.117 67 V CA -0.892 61.481 62.300 0.121 0.000 1.014 67 V CB 2.658 34.552 31.823 0.119 0.000 1.057 67 V HN 0.773 nan 8.190 nan 0.000 0.438 68 E N 1.242 121.447 120.200 0.007 0.000 2.314 68 E HA 0.707 5.057 4.350 -0.001 0.000 0.272 68 E C -2.033 174.511 176.600 -0.093 0.000 0.884 68 E CA -0.542 55.752 56.400 -0.175 0.000 0.753 68 E CB 2.656 32.325 29.700 -0.051 0.000 1.213 68 E HN 0.888 nan 8.360 nan 0.000 0.432 69 Y N -1.251 118.978 120.300 -0.119 0.000 2.609 69 Y HA 0.619 5.169 4.550 -0.001 0.000 0.336 69 Y C -1.470 174.434 175.900 0.006 0.000 1.129 69 Y CA -1.415 56.667 58.100 -0.029 0.000 1.040 69 Y CB 1.129 39.574 38.460 -0.025 0.000 1.310 69 Y HN 0.262 nan 8.280 nan 0.000 0.460 70 D N 0.541 121.140 120.400 0.332 0.000 2.457 70 D HA 0.617 5.256 4.640 -0.001 0.000 0.240 70 D C -0.739 175.752 176.300 0.319 0.000 1.041 70 D CA -0.597 53.581 54.000 0.297 0.000 0.861 70 D CB 2.208 43.148 40.800 0.233 0.000 1.394 70 D HN 0.820 nan 8.370 nan 0.000 0.473 71 T N -2.214 112.486 114.554 0.244 0.000 2.950 71 T HA 0.452 4.801 4.350 -0.001 0.000 0.288 71 T C -1.886 172.736 174.700 -0.129 0.000 1.035 71 T CA -1.855 60.253 62.100 0.014 0.000 1.028 71 T CB 1.811 70.749 68.868 0.117 0.000 1.109 71 T HN 0.052 nan 8.240 nan 0.000 0.514 72 P HA -0.135 nan 4.420 nan 0.000 0.218 72 P C 1.153 178.399 177.300 -0.091 0.000 1.146 72 P CA 1.495 64.463 63.100 -0.220 0.000 0.820 72 P CB -0.253 31.267 31.700 -0.300 0.000 0.778 73 T N -5.421 109.091 114.554 -0.069 0.000 3.010 73 T HA 0.304 4.653 4.350 -0.001 0.000 0.257 73 T C 0.865 175.551 174.700 -0.023 0.000 1.020 73 T CA -0.362 61.719 62.100 -0.031 0.000 0.938 73 T CB 0.483 69.335 68.868 -0.026 0.000 1.049 73 T HN 0.057 nan 8.240 nan 0.000 0.522 74 R N 0.030 120.520 120.500 -0.017 0.000 2.799 74 R HA 0.479 4.818 4.340 -0.001 0.000 0.270 74 R C -1.540 174.693 176.300 -0.112 0.000 1.010 74 R CA -0.851 55.180 56.100 -0.115 0.000 0.916 74 R CB 1.516 31.643 30.300 -0.288 0.000 1.228 74 R HN 0.280 nan 8.270 nan 0.000 0.469 75 H N 1.277 120.130 119.070 -0.361 0.000 2.495 75 H HA 0.352 4.907 4.556 -0.001 0.000 0.348 75 H C -1.326 173.609 175.328 -0.656 0.000 1.113 75 H CA -0.410 55.456 56.048 -0.304 0.000 1.195 75 H CB 1.076 30.744 29.762 -0.156 0.000 1.521 75 H HN 0.488 nan 8.280 nan 0.000 0.509 76 Y N 1.510 121.328 120.300 -0.803 0.000 2.393 76 Y HA 0.487 5.036 4.550 -0.001 0.000 0.341 76 Y C -0.106 175.278 175.900 -0.860 0.000 0.988 76 Y CA -0.796 56.834 58.100 -0.783 0.000 1.078 76 Y CB 2.078 40.034 38.460 -0.841 0.000 1.203 76 Y HN 0.690 nan 8.280 nan 0.000 0.453 77 A N 3.496 126.069 122.820 -0.410 0.000 2.258 77 A HA 0.460 4.779 4.320 -0.001 0.000 0.316 77 A C -1.382 176.176 177.584 -0.043 0.000 1.279 77 A CA -0.441 51.501 52.037 -0.158 0.000 0.876 77 A CB 0.290 19.313 19.000 0.038 0.000 1.170 77 A HN 0.811 nan 8.150 nan 0.000 0.520 78 H N 2.463 121.455 119.070 -0.130 0.000 2.538 78 H HA 0.605 5.160 4.556 -0.001 0.000 0.353 78 H C -1.084 174.215 175.328 -0.049 0.000 1.109 78 H CA -0.277 55.740 56.048 -0.051 0.000 1.192 78 H CB 1.947 31.713 29.762 0.008 0.000 1.555 78 H HN 0.639 nan 8.280 nan 0.000 0.518 79 V N 2.272 122.029 119.914 -0.260 0.000 2.715 79 V HA 0.562 4.681 4.120 -0.001 0.000 0.310 79 V C -0.711 175.286 176.094 -0.162 0.000 1.054 79 V CA -0.798 61.352 62.300 -0.250 0.000 0.928 79 V CB 1.944 33.554 31.823 -0.354 0.000 1.007 79 V HN 0.812 nan 8.190 nan 0.000 0.437 80 D N 2.103 122.443 120.400 -0.101 0.000 2.970 80 D HA 0.659 5.298 4.640 -0.001 0.000 0.230 80 D C -1.203 175.018 176.300 -0.131 0.000 1.276 80 D CA -0.055 53.947 54.000 0.004 0.000 0.910 80 D CB 1.858 42.727 40.800 0.115 0.000 1.590 80 D HN 0.984 nan 8.370 nan 0.000 0.551 81 C N 4.701 123.869 119.300 -0.219 0.000 2.493 81 C HA 0.496 4.956 4.460 -0.001 0.000 0.326 81 C C -1.180 173.748 174.990 -0.103 0.000 1.200 81 C CA -1.221 57.571 59.018 -0.376 0.000 1.739 81 C CB 1.693 28.875 27.740 -0.929 0.000 2.300 81 C HN 0.627 nan 8.230 nan 0.000 0.500 82 P HA 0.043 nan 4.420 nan 0.000 0.214 82 P C 0.590 177.934 177.300 0.072 0.000 1.163 82 P CA 1.400 64.497 63.100 -0.005 0.000 0.883 82 P CB 0.152 31.828 31.700 -0.040 0.000 0.788 83 G N -3.242 105.590 108.800 0.053 0.000 2.630 83 G HA2 0.181 4.141 3.960 -0.001 0.000 0.296 83 G HA3 0.181 4.141 3.960 -0.001 0.000 0.296 83 G C 0.042 175.107 174.900 0.275 0.000 1.285 83 G CA -0.264 44.916 45.100 0.133 0.000 0.958 83 G HN 0.123 nan 8.290 nan 0.000 0.479 84 H N 0.115 119.281 119.070 0.161 0.000 2.353 84 H HA -0.193 4.363 4.556 -0.001 0.000 0.298 84 H C 2.564 177.976 175.328 0.140 0.000 1.103 84 H CA 1.730 57.914 56.048 0.226 0.000 1.293 84 H CB 0.216 30.027 29.762 0.082 0.000 1.372 84 H HN 0.486 nan 8.280 nan 0.000 0.501 85 A N 1.289 124.082 122.820 -0.045 0.000 1.865 85 A HA -0.227 4.092 4.320 -0.001 0.000 0.217 85 A C 2.098 179.555 177.584 -0.212 0.000 1.191 85 A CA 1.955 53.876 52.037 -0.194 0.000 0.623 85 A CB -0.591 18.330 19.000 -0.131 0.000 0.826 85 A HN 0.588 nan 8.150 nan 0.000 0.444 86 D N -1.391 118.906 120.400 -0.172 0.000 2.190 86 D HA -0.192 4.448 4.640 -0.001 0.000 0.200 86 D C 1.686 177.784 176.300 -0.337 0.000 0.992 86 D CA 1.595 55.432 54.000 -0.271 0.000 0.854 86 D CB -0.348 40.261 40.800 -0.318 0.000 0.936 86 D HN 0.697 nan 8.370 nan 0.000 0.462 87 Y N 0.840 121.043 120.300 -0.162 0.000 2.263 87 Y HA -0.140 4.410 4.550 -0.001 0.000 0.292 87 Y C 2.612 178.384 175.900 -0.214 0.000 1.130 87 Y CA 0.351 58.323 58.100 -0.213 0.000 1.179 87 Y CB -0.305 37.956 38.460 -0.332 0.000 0.998 87 Y HN -0.191 nan 8.280 nan 0.000 0.532 88 V N 0.367 120.231 119.914 -0.084 0.000 2.261 88 V HA -0.314 3.805 4.120 -0.001 0.000 0.246 88 V C 2.058 178.024 176.094 -0.212 0.000 1.047 88 V CA 2.046 64.260 62.300 -0.144 0.000 1.015 88 V CB -0.570 31.103 31.823 -0.250 0.000 0.642 88 V HN 0.351 nan 8.190 nan 0.000 0.446 89 K N 0.340 120.526 120.400 -0.357 0.000 2.002 89 K HA -0.231 4.088 4.320 -0.001 0.000 0.209 89 K C 2.103 178.571 176.600 -0.220 0.000 1.048 89 K CA 2.005 58.055 56.287 -0.396 0.000 0.930 89 K CB -0.447 31.763 32.500 -0.483 0.000 0.714 89 K HN 0.416 nan 8.250 nan 0.000 0.438 90 N N 0.583 119.159 118.700 -0.206 0.000 2.149 90 N HA -0.142 4.597 4.740 -0.001 0.000 0.188 90 N C 1.738 177.185 175.510 -0.105 0.000 1.019 90 N CA 1.378 54.333 53.050 -0.159 0.000 0.857 90 N CB 0.071 38.430 38.487 -0.214 0.000 0.997 90 N HN 0.137 nan 8.380 nan 0.000 0.426 91 M N -0.642 118.906 119.600 -0.087 0.000 2.193 91 M HA -0.019 4.460 4.480 -0.001 0.000 0.265 91 M C 1.826 178.102 176.300 -0.040 0.000 1.071 91 M CA 0.973 56.247 55.300 -0.044 0.000 1.140 91 M CB -0.107 32.480 32.600 -0.021 0.000 1.369 91 M HN 0.210 nan 8.290 nan 0.000 0.423 92 I N 0.056 120.595 120.570 -0.052 0.000 2.163 92 I HA -0.245 3.924 4.170 -0.001 0.000 0.240 92 I C 2.572 178.646 176.117 -0.070 0.000 1.081 92 I CA 1.798 63.070 61.300 -0.047 0.000 1.353 92 I CB -0.653 37.335 38.000 -0.021 0.000 1.054 92 I HN 0.393 nan 8.210 nan 0.000 0.407 93 T N -1.302 113.208 114.554 -0.074 0.000 3.007 93 T HA 0.002 4.351 4.350 -0.001 0.000 0.270 93 T C 1.620 176.288 174.700 -0.053 0.000 1.107 93 T CA 0.739 62.798 62.100 -0.068 0.000 1.118 93 T CB -0.392 68.439 68.868 -0.062 0.000 0.889 93 T HN 0.607 nan 8.240 nan 0.000 0.506 94 G N 0.785 109.557 108.800 -0.046 0.000 2.160 94 G HA2 -0.137 3.823 3.960 -0.001 0.000 0.251 94 G HA3 -0.137 3.823 3.960 -0.001 0.000 0.251 94 G C 1.045 175.934 174.900 -0.018 0.000 1.008 94 G CA 0.406 45.491 45.100 -0.026 0.000 0.724 94 G HN 1.041 nan 8.290 nan 0.000 0.514 95 A N -0.386 122.417 122.820 -0.030 0.000 1.865 95 A HA 0.442 4.761 4.320 -0.001 0.000 0.217 95 A C 1.811 179.401 177.584 0.011 0.000 1.191 95 A CA 2.254 54.282 52.037 -0.015 0.000 0.623 95 A CB -0.205 18.774 19.000 -0.035 0.000 0.826 95 A HN 2.202 nan 8.150 nan 0.000 0.444 96 A N 0.065 122.879 122.820 -0.010 0.000 2.431 96 A HA 0.552 4.871 4.320 -0.001 0.000 0.318 96 A C -0.300 177.282 177.584 -0.004 0.000 1.330 96 A CA -0.537 51.503 52.037 0.005 0.000 0.804 96 A CB 0.293 19.257 19.000 -0.059 0.000 1.135 96 A HN 0.514 nan 8.150 nan 0.000 0.483 97 Q N 1.391 121.204 119.800 0.023 0.000 2.340 97 Q HA 0.523 4.862 4.340 -0.001 0.000 0.249 97 Q C -0.570 175.453 176.000 0.039 0.000 0.957 97 Q CA 0.336 56.155 55.803 0.028 0.000 0.882 97 Q CB 1.334 30.093 28.738 0.036 0.000 1.235 97 Q HN 0.768 nan 8.270 nan 0.000 0.439 98 M N 1.848 121.474 119.600 0.042 0.000 2.253 98 M HA 0.246 4.725 4.480 -0.001 0.000 0.314 98 M C -0.262 176.091 176.300 0.088 0.000 1.019 98 M CA -0.565 54.768 55.300 0.055 0.000 0.932 98 M CB 1.772 34.392 32.600 0.033 0.000 1.606 98 M HN 0.523 nan 8.290 nan 0.000 0.430 99 D N 1.909 122.378 120.400 0.115 0.000 2.317 99 D HA 0.120 4.759 4.640 -0.001 0.000 0.211 99 D C 0.705 177.131 176.300 0.210 0.000 0.966 99 D CA 0.730 54.821 54.000 0.153 0.000 0.876 99 D CB 0.703 41.595 40.800 0.152 0.000 0.927 99 D HN 0.849 nan 8.370 nan 0.000 0.519 100 G N -0.423 108.485 108.800 0.181 0.000 2.667 100 G HA2 0.534 4.493 3.960 -0.001 0.000 0.294 100 G HA3 0.534 4.493 3.960 -0.001 0.000 0.294 100 G C -1.872 173.105 174.900 0.128 0.000 1.467 100 G CA -0.252 44.974 45.100 0.210 0.000 0.852 100 G HN 0.146 nan 8.290 nan 0.000 0.521 101 A N 0.373 123.253 122.820 0.100 0.000 2.401 101 A HA 0.845 5.164 4.320 -0.001 0.000 0.310 101 A C -0.755 176.854 177.584 0.042 0.000 1.075 101 A CA -0.667 51.391 52.037 0.036 0.000 0.746 101 A CB 1.261 20.254 19.000 -0.011 0.000 1.277 101 A HN 0.742 nan 8.150 nan 0.000 0.425 102 I N 2.322 122.915 120.570 0.037 0.000 2.337 102 I HA 0.187 4.357 4.170 -0.001 0.000 0.285 102 I C -0.548 175.595 176.117 0.044 0.000 1.041 102 I CA -0.523 60.813 61.300 0.060 0.000 1.199 102 I CB 1.265 39.316 38.000 0.085 0.000 1.370 102 I HN 0.560 nan 8.210 nan 0.000 0.470 103 L N 8.948 130.188 121.223 0.029 0.000 2.369 103 L HA 0.266 4.605 4.340 -0.001 0.000 0.279 103 L C -0.280 176.645 176.870 0.092 0.000 1.108 103 L CA 0.213 55.068 54.840 0.024 0.000 0.852 103 L CB 0.753 42.799 42.059 -0.022 0.000 1.169 103 L HN 0.275 nan 8.230 nan 0.000 0.452 104 V N 6.677 126.658 119.914 0.112 0.000 2.348 104 V HA 0.354 4.473 4.120 -0.001 0.000 0.270 104 V C -0.061 176.145 176.094 0.186 0.000 1.037 104 V CA -0.505 61.906 62.300 0.186 0.000 0.872 104 V CB 1.257 33.188 31.823 0.181 0.000 1.002 104 V HN 0.516 nan 8.190 nan 0.000 0.464 105 V N 4.555 124.556 119.914 0.146 0.000 2.409 105 V HA 0.635 4.754 4.120 -0.001 0.000 0.291 105 V C 0.523 176.569 176.094 -0.080 0.000 1.020 105 V CA -0.746 61.624 62.300 0.115 0.000 0.848 105 V CB 1.806 33.658 31.823 0.048 0.000 0.990 105 V HN 0.930 nan 8.190 nan 0.000 0.430 106 A N 3.789 126.361 122.820 -0.413 0.000 2.451 106 A HA 0.609 4.929 4.320 -0.001 0.000 0.266 106 A C 1.460 178.855 177.584 -0.315 0.000 1.119 106 A CA 0.371 52.125 52.037 -0.472 0.000 0.786 106 A CB 0.625 19.141 19.000 -0.806 0.000 1.061 106 A HN 1.345 nan 8.150 nan 0.000 0.503 107 A N 2.636 125.332 122.820 -0.207 0.000 2.019 107 A HA -0.096 4.223 4.320 -0.001 0.000 0.219 107 A C 2.229 179.732 177.584 -0.135 0.000 1.164 107 A CA 2.371 54.318 52.037 -0.150 0.000 0.644 107 A CB -1.055 17.869 19.000 -0.128 0.000 0.805 107 A HN 1.190 nan 8.150 nan 0.000 0.449 108 T N -2.351 112.111 114.554 -0.152 0.000 2.821 108 T HA -0.099 4.250 4.350 -0.001 0.000 0.267 108 T C 1.123 175.757 174.700 -0.110 0.000 1.046 108 T CA 1.751 63.780 62.100 -0.118 0.000 1.139 108 T CB -0.348 68.453 68.868 -0.112 0.000 0.871 108 T HN 0.476 nan 8.240 nan 0.000 0.454 109 D N 0.495 120.802 120.400 -0.154 0.000 2.380 109 D HA 0.436 5.076 4.640 -0.001 0.000 0.212 109 D C 1.225 177.478 176.300 -0.077 0.000 1.021 109 D CA 0.843 54.781 54.000 -0.104 0.000 0.884 109 D CB 0.301 41.057 40.800 -0.072 0.000 1.001 109 D HN 0.696 nan 8.370 nan 0.000 0.506 110 G N 0.830 109.569 108.800 -0.101 0.000 2.760 110 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.246 110 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.246 110 G C -2.578 172.338 174.900 0.027 0.000 1.359 110 G CA -1.180 43.892 45.100 -0.046 0.000 0.861 110 G HN -0.020 nan 8.290 nan 0.000 0.541 111 P HA 0.376 nan 4.420 nan 0.000 0.266 111 P C 0.214 177.492 177.300 -0.038 0.000 1.195 111 P CA 0.302 63.414 63.100 0.020 0.000 0.768 111 P CB 0.482 32.187 31.700 0.009 0.000 0.838 112 M N 4.427 123.957 119.600 -0.116 0.000 2.775 112 M HA 0.329 4.808 4.480 -0.001 0.000 0.296 112 M C -1.616 174.604 176.300 -0.132 0.000 1.248 112 M CA -2.544 52.606 55.300 -0.250 0.000 0.800 112 M CB 0.894 33.014 32.600 -0.800 0.000 1.765 112 M HN 0.086 nan 8.290 nan 0.000 0.472 113 P HA -0.175 nan 4.420 nan 0.000 0.215 113 P C 0.933 178.149 177.300 -0.141 0.000 1.157 113 P CA 1.881 64.955 63.100 -0.044 0.000 0.874 113 P CB 0.104 31.801 31.700 -0.004 0.000 0.790 114 Q N -0.895 118.803 119.800 -0.169 0.000 2.224 114 Q HA -0.068 4.271 4.340 -0.001 0.000 0.203 114 Q C 2.226 177.774 176.000 -0.753 0.000 0.970 114 Q CA 1.539 56.929 55.803 -0.688 0.000 0.865 114 Q CB -0.720 27.432 28.738 -0.977 0.000 0.922 114 Q HN 0.292 nan 8.270 nan 0.000 0.445 115 T N 0.642 114.968 114.554 -0.380 0.000 2.737 115 T HA -0.166 4.183 4.350 -0.001 0.000 0.265 115 T C 1.704 176.297 174.700 -0.179 0.000 1.038 115 T CA 1.200 63.145 62.100 -0.257 0.000 1.144 115 T CB -0.136 68.664 68.868 -0.113 0.000 0.866 115 T HN 0.263 nan 8.240 nan 0.000 0.434 116 R N 0.813 121.234 120.500 -0.131 0.000 2.081 116 R HA -0.075 4.265 4.340 -0.001 0.000 0.235 116 R C 2.418 178.588 176.300 -0.217 0.000 1.131 116 R CA 1.590 57.640 56.100 -0.082 0.000 0.960 116 R CB -0.113 30.200 30.300 0.021 0.000 0.856 116 R HN 0.462 nan 8.270 nan 0.000 0.436 117 E N -0.930 119.162 120.200 -0.179 0.000 2.072 117 E HA -0.189 4.160 4.350 -0.001 0.000 0.191 117 E C 1.714 178.332 176.600 0.029 0.000 0.985 117 E CA 1.061 57.408 56.400 -0.089 0.000 0.801 117 E CB 0.084 29.775 29.700 -0.015 0.000 0.750 117 E HN 0.455 nan 8.360 nan 0.000 0.452 118 H N 0.111 119.101 119.070 -0.133 0.000 2.423 118 H HA -0.063 4.492 4.556 -0.001 0.000 0.297 118 H C 2.031 177.291 175.328 -0.113 0.000 1.075 118 H CA 1.026 57.005 56.048 -0.114 0.000 1.342 118 H CB -0.173 29.474 29.762 -0.192 0.000 1.395 118 H HN 0.253 nan 8.280 nan 0.000 0.530 119 I N -0.364 120.183 120.570 -0.038 0.000 2.286 119 I HA -0.207 3.962 4.170 -0.001 0.000 0.245 119 I C 2.305 178.367 176.117 -0.092 0.000 1.104 119 I CA 0.489 61.754 61.300 -0.057 0.000 1.397 119 I CB -0.143 37.826 38.000 -0.051 0.000 1.072 119 I HN 0.132 nan 8.210 nan 0.000 0.417 120 L N 1.061 122.041 121.223 -0.404 0.000 1.970 120 L HA -0.222 4.117 4.340 -0.001 0.000 0.212 120 L C 2.338 179.171 176.870 -0.061 0.000 1.071 120 L CA 1.991 56.587 54.840 -0.407 0.000 0.751 120 L CB -0.748 41.076 42.059 -0.393 0.000 0.889 120 L HN 0.127 nan 8.230 nan 0.000 0.432 121 L N -0.720 120.503 121.223 -0.001 0.000 2.079 121 L HA -0.157 4.182 4.340 -0.001 0.000 0.210 121 L C 2.511 179.426 176.870 0.075 0.000 1.081 121 L CA 1.268 56.138 54.840 0.051 0.000 0.752 121 L CB -1.331 40.768 42.059 0.067 0.000 0.896 121 L HN 0.516 nan 8.230 nan 0.000 0.433 122 G N 0.053 108.915 108.800 0.102 0.000 2.491 122 G HA2 -0.375 3.584 3.960 -0.001 0.000 0.218 122 G HA3 -0.375 3.584 3.960 -0.001 0.000 0.218 122 G C 1.647 176.698 174.900 0.252 0.000 1.180 122 G CA 1.162 46.365 45.100 0.171 0.000 0.774 122 G HN 0.231 nan 8.290 nan 0.000 0.562 123 R N 0.232 120.898 120.500 0.276 0.000 2.070 123 R HA -0.046 4.293 4.340 -0.001 0.000 0.233 123 R C 2.682 179.002 176.300 0.033 0.000 1.137 123 R CA 1.777 57.917 56.100 0.066 0.000 0.945 123 R CB -0.750 29.533 30.300 -0.028 0.000 0.845 123 R HN 0.314 nan 8.270 nan 0.000 0.430 124 Q N 0.140 119.974 119.800 0.057 0.000 2.061 124 Q HA -0.110 4.230 4.340 -0.001 0.000 0.204 124 Q C 2.104 178.134 176.000 0.049 0.000 0.984 124 Q CA 2.154 57.989 55.803 0.053 0.000 0.846 124 Q CB -0.627 28.151 28.738 0.066 0.000 0.902 124 Q HN 0.500 nan 8.270 nan 0.000 0.421 125 V N -3.055 116.890 119.914 0.052 0.000 3.217 125 V HA 0.267 4.386 4.120 -0.001 0.000 0.264 125 V C 1.159 177.276 176.094 0.039 0.000 1.135 125 V CA 1.248 63.572 62.300 0.040 0.000 1.142 125 V CB -0.409 31.433 31.823 0.032 0.000 0.754 125 V HN 0.437 nan 8.190 nan 0.000 0.484 126 G N -0.108 108.720 108.800 0.046 0.000 2.167 126 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.194 126 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.194 126 G C -0.144 174.789 174.900 0.055 0.000 1.027 126 G CA -0.148 44.972 45.100 0.033 0.000 0.717 126 G HN 0.837 nan 8.290 nan 0.000 0.501 127 V N 2.040 122.021 119.914 0.112 0.000 2.415 127 V HA 0.217 4.336 4.120 -0.001 0.000 0.267 127 V C 0.285 176.479 176.094 0.167 0.000 1.042 127 V CA -0.317 62.060 62.300 0.130 0.000 1.000 127 V CB 1.163 33.069 31.823 0.138 0.000 1.015 127 V HN 0.329 nan 8.190 nan 0.000 0.478 128 P HA -0.063 nan 4.420 nan 0.000 0.220 128 P C -0.277 176.727 177.300 -0.493 0.000 1.152 128 P CA 1.075 64.015 63.100 -0.266 0.000 0.812 128 P CB 0.311 31.777 31.700 -0.390 0.000 0.792 129 Y N -0.704 119.717 120.300 0.202 0.000 2.406 129 Y HA 0.521 5.070 4.550 -0.001 0.000 0.340 129 Y C 0.339 176.314 175.900 0.126 0.000 0.975 129 Y CA -0.983 57.228 58.100 0.185 0.000 1.056 129 Y CB 1.894 40.401 38.460 0.078 0.000 1.210 129 Y HN -0.272 nan 8.280 nan 0.000 0.448 130 I N 4.756 125.453 120.570 0.213 0.000 2.498 130 I HA 0.475 4.644 4.170 -0.001 0.000 0.290 130 I C -0.879 175.279 176.117 0.069 0.000 1.032 130 I CA -0.669 60.629 61.300 -0.004 0.000 1.073 130 I CB 1.872 39.637 38.000 -0.391 0.000 1.251 130 I HN 0.495 nan 8.210 nan 0.000 0.426 131 I N 6.230 126.822 120.570 0.037 0.000 2.433 131 I HA 0.397 4.566 4.170 -0.001 0.000 0.292 131 I C -0.426 175.672 176.117 -0.033 0.000 1.001 131 I CA -0.890 60.374 61.300 -0.060 0.000 1.119 131 I CB 2.205 40.214 38.000 0.014 0.000 1.289 131 I HN 0.165 nan 8.210 nan 0.000 0.438 132 V N 6.107 125.977 119.914 -0.074 0.000 2.539 132 V HA 0.320 4.439 4.120 -0.001 0.000 0.292 132 V C -0.695 175.450 176.094 0.085 0.000 1.045 132 V CA -0.561 61.736 62.300 -0.006 0.000 0.945 132 V CB 1.629 33.419 31.823 -0.054 0.000 0.993 132 V HN 0.477 nan 8.190 nan 0.000 0.464 133 F N 4.945 124.880 119.950 -0.025 0.000 2.500 133 F HA 0.535 5.061 4.527 -0.001 0.000 0.349 133 F C -0.477 175.318 175.800 -0.008 0.000 1.127 133 F CA -0.831 57.168 58.000 -0.003 0.000 0.998 133 F CB 1.362 40.371 39.000 0.016 0.000 1.237 133 F HN 0.385 nan 8.300 nan 0.000 0.439 134 L N 7.498 128.460 121.223 -0.434 0.000 2.462 134 L HA 0.209 4.549 4.340 -0.001 0.000 0.283 134 L C 0.194 176.778 176.870 -0.476 0.000 1.166 134 L CA 0.459 55.101 54.840 -0.330 0.000 0.964 134 L CB -0.570 41.340 42.059 -0.248 0.000 1.294 134 L HN 0.656 nan 8.230 nan 0.000 0.449 135 N N 3.095 121.659 118.700 -0.226 0.000 2.408 135 N HA 0.112 4.852 4.740 -0.001 0.000 0.260 135 N C -0.134 175.284 175.510 -0.155 0.000 1.242 135 N CA -0.321 52.667 53.050 -0.103 0.000 0.959 135 N CB 0.527 39.104 38.487 0.150 0.000 1.201 135 N HN 0.510 nan 8.380 nan 0.000 0.511 136 K N 0.066 120.371 120.400 -0.158 0.000 3.192 136 K HA -0.168 4.152 4.320 -0.001 0.000 0.278 136 K C 0.570 177.048 176.600 -0.203 0.000 1.164 136 K CA 0.049 56.221 56.287 -0.192 0.000 0.816 136 K CB -2.250 30.155 32.500 -0.158 0.000 1.256 136 K HN 0.519 nan 8.250 nan 0.000 0.497 137 C N 1.540 120.700 119.300 -0.235 0.000 2.491 137 C HA -0.069 4.390 4.460 -0.001 0.000 0.277 137 C C 2.244 177.179 174.990 -0.092 0.000 1.455 137 C CA 0.927 59.869 59.018 -0.127 0.000 1.758 137 C CB -0.782 26.946 27.740 -0.019 0.000 1.745 137 C HN 0.631 nan 8.230 nan 0.000 0.558 138 D N 0.222 120.452 120.400 -0.284 0.000 2.312 138 D HA -0.102 4.538 4.640 -0.001 0.000 0.211 138 D C 1.690 177.948 176.300 -0.070 0.000 0.964 138 D CA 0.916 54.812 54.000 -0.174 0.000 0.877 138 D CB -0.255 40.311 40.800 -0.390 0.000 0.924 138 D HN 0.357 nan 8.370 nan 0.000 0.515 139 M N 0.450 119.994 119.600 -0.093 0.000 2.492 139 M HA 0.150 4.630 4.480 -0.001 0.000 0.255 139 M C 0.174 176.449 176.300 -0.041 0.000 1.139 139 M CA 0.226 55.487 55.300 -0.065 0.000 1.096 139 M CB 1.195 33.745 32.600 -0.084 0.000 1.360 139 M HN -0.188 nan 8.290 nan 0.000 0.480 140 V N 1.305 121.199 119.914 -0.034 0.000 2.407 140 V HA 0.233 4.352 4.120 -0.001 0.000 0.291 140 V C 0.051 176.149 176.094 0.006 0.000 1.018 140 V CA -0.536 61.751 62.300 -0.021 0.000 0.842 140 V CB 1.919 33.718 31.823 -0.040 0.000 0.996 140 V HN 0.101 nan 8.190 nan 0.000 0.426 141 D N 0.805 121.210 120.400 0.008 0.000 2.301 141 D HA 0.004 4.643 4.640 -0.001 0.000 0.206 141 D C 0.827 177.131 176.300 0.006 0.000 0.979 141 D CA 0.456 54.467 54.000 0.018 0.000 0.874 141 D CB 0.281 41.090 40.800 0.016 0.000 0.968 141 D HN 0.540 nan 8.370 nan 0.000 0.510 142 D N 1.644 122.042 120.400 -0.003 0.000 2.356 142 D HA -0.083 4.556 4.640 -0.001 0.000 0.272 142 D C 1.286 177.580 176.300 -0.010 0.000 1.337 142 D CA 0.200 54.196 54.000 -0.008 0.000 0.970 142 D CB 1.079 41.872 40.800 -0.012 0.000 1.092 142 D HN -0.011 nan 8.370 nan 0.000 0.516 143 E N 3.536 123.731 120.200 -0.008 0.000 2.085 143 E HA -0.231 4.119 4.350 -0.001 0.000 0.194 143 E C 1.257 177.849 176.600 -0.013 0.000 0.994 143 E CA 1.623 58.017 56.400 -0.010 0.000 0.801 143 E CB 0.103 29.797 29.700 -0.009 0.000 0.743 143 E HN 0.583 nan 8.360 nan 0.000 0.453 144 E N -0.009 120.183 120.200 -0.013 0.000 2.150 144 E HA -0.139 4.210 4.350 -0.001 0.000 0.193 144 E C 2.206 178.796 176.600 -0.017 0.000 0.985 144 E CA 0.849 57.241 56.400 -0.014 0.000 0.814 144 E CB -0.154 29.539 29.700 -0.012 0.000 0.752 144 E HN 0.341 nan 8.360 nan 0.000 0.466 145 L N 0.777 121.989 121.223 -0.018 0.000 2.005 145 L HA -0.185 4.155 4.340 -0.001 0.000 0.207 145 L C 2.324 179.177 176.870 -0.029 0.000 1.072 145 L CA 0.990 55.816 54.840 -0.023 0.000 0.744 145 L CB -0.127 41.917 42.059 -0.024 0.000 0.895 145 L HN 0.178 nan 8.230 nan 0.000 0.433 146 L N -0.323 120.883 121.223 -0.029 0.000 2.081 146 L HA -0.289 4.050 4.340 -0.001 0.000 0.212 146 L C 2.498 179.347 176.870 -0.035 0.000 1.080 146 L CA 1.560 56.378 54.840 -0.036 0.000 0.754 146 L CB -0.576 41.465 42.059 -0.031 0.000 0.893 146 L HN 0.371 nan 8.230 nan 0.000 0.433 147 E N -0.072 120.112 120.200 -0.027 0.000 2.106 147 E HA -0.192 4.157 4.350 -0.001 0.000 0.192 147 E C 2.332 178.918 176.600 -0.023 0.000 0.984 147 E CA 0.925 57.311 56.400 -0.024 0.000 0.806 147 E CB -0.087 29.602 29.700 -0.018 0.000 0.750 147 E HN 0.488 nan 8.360 nan 0.000 0.458 148 L N 0.486 121.695 121.223 -0.023 0.000 1.994 148 L HA -0.189 4.150 4.340 -0.001 0.000 0.208 148 L C 2.523 179.378 176.870 -0.024 0.000 1.071 148 L CA 0.881 55.708 54.840 -0.021 0.000 0.745 148 L CB -0.676 41.371 42.059 -0.020 0.000 0.892 148 L HN 0.034 nan 8.230 nan 0.000 0.431 149 V N -0.048 119.848 119.914 -0.031 0.000 2.453 149 V HA -0.290 3.829 4.120 -0.001 0.000 0.252 149 V C 2.409 178.484 176.094 -0.033 0.000 1.068 149 V CA 1.805 64.084 62.300 -0.035 0.000 1.070 149 V CB -0.599 31.194 31.823 -0.050 0.000 0.664 149 V HN 0.474 nan 8.190 nan 0.000 0.461 150 E N -1.003 119.176 120.200 -0.035 0.000 2.152 150 E HA -0.199 4.151 4.350 -0.001 0.000 0.192 150 E C 2.118 178.704 176.600 -0.024 0.000 0.983 150 E CA 1.160 57.539 56.400 -0.036 0.000 0.818 150 E CB -0.139 29.538 29.700 -0.040 0.000 0.758 150 E HN 0.427 nan 8.360 nan 0.000 0.467 151 M N 1.062 120.651 119.600 -0.018 0.000 2.156 151 M HA -0.120 4.360 4.480 -0.001 0.000 0.264 151 M C 1.653 177.950 176.300 -0.005 0.000 1.067 151 M CA 1.540 56.833 55.300 -0.011 0.000 1.131 151 M CB 0.021 32.614 32.600 -0.010 0.000 1.368 151 M HN -0.001 nan 8.290 nan 0.000 0.416 152 E N -1.144 119.052 120.200 -0.006 0.000 2.038 152 E HA -0.210 4.140 4.350 -0.001 0.000 0.195 152 E C 1.940 178.547 176.600 0.011 0.000 1.000 152 E CA 1.778 58.179 56.400 0.001 0.000 0.803 152 E CB -0.465 29.233 29.700 -0.003 0.000 0.750 152 E HN 0.288 nan 8.360 nan 0.000 0.448 153 V N 1.361 121.278 119.914 0.005 0.000 2.332 153 V HA -0.276 3.843 4.120 -0.001 0.000 0.248 153 V C 2.287 178.395 176.094 0.022 0.000 1.055 153 V CA 1.874 64.181 62.300 0.012 0.000 1.038 153 V CB -0.521 31.298 31.823 -0.007 0.000 0.651 153 V HN 0.218 nan 8.190 nan 0.000 0.450 154 R N -0.217 120.289 120.500 0.010 0.000 2.081 154 R HA -0.172 4.168 4.340 -0.001 0.000 0.235 154 R C 2.278 178.601 176.300 0.038 0.000 1.131 154 R CA 1.690 57.801 56.100 0.019 0.000 0.960 154 R CB -0.277 30.025 30.300 0.004 0.000 0.856 154 R HN 0.619 nan 8.270 nan 0.000 0.436 155 E N 0.464 120.680 120.200 0.027 0.000 2.152 155 E HA -0.152 4.198 4.350 -0.001 0.000 0.192 155 E C 1.850 178.468 176.600 0.030 0.000 0.983 155 E CA 0.525 56.937 56.400 0.021 0.000 0.818 155 E CB -0.005 29.698 29.700 0.005 0.000 0.758 155 E HN 0.066 nan 8.360 nan 0.000 0.467 156 L N 0.889 122.149 121.223 0.061 0.000 2.046 156 L HA -0.162 4.177 4.340 -0.001 0.000 0.208 156 L C 1.964 178.971 176.870 0.227 0.000 1.077 156 L CA 1.515 56.431 54.840 0.127 0.000 0.747 156 L CB -0.240 41.906 42.059 0.145 0.000 0.896 156 L HN 0.134 nan 8.230 nan 0.000 0.432 157 L N -1.607 119.733 121.223 0.195 0.000 2.093 157 L HA -0.180 4.160 4.340 -0.001 0.000 0.208 157 L C 2.404 179.446 176.870 0.287 0.000 1.085 157 L CA 1.251 56.261 54.840 0.283 0.000 0.755 157 L CB -0.561 41.605 42.059 0.179 0.000 0.904 157 L HN 0.193 nan 8.230 nan 0.000 0.435 158 S N -0.800 114.985 115.700 0.142 0.000 2.402 158 S HA -0.170 4.299 4.470 -0.001 0.000 0.229 158 S C 1.898 176.493 174.600 -0.007 0.000 1.021 158 S CA 0.903 59.148 58.200 0.076 0.000 0.974 158 S CB -0.124 63.099 63.200 0.038 0.000 0.800 158 S HN 0.445 nan 8.310 nan 0.000 0.484 159 Q N 0.007 119.747 119.800 -0.101 0.000 2.061 159 Q HA -0.119 4.220 4.340 -0.001 0.000 0.204 159 Q C 0.565 176.323 176.000 -0.402 0.000 0.984 159 Q CA 1.391 56.992 55.803 -0.335 0.000 0.846 159 Q CB -0.300 28.068 28.738 -0.618 0.000 0.902 159 Q HN 0.666 nan 8.270 nan 0.000 0.421 160 Y N 0.896 121.249 120.300 0.087 0.000 2.627 160 Y HA 0.029 4.578 4.550 -0.001 0.000 0.339 160 Y C -0.188 175.676 175.900 -0.059 0.000 1.137 160 Y CA -0.198 57.943 58.100 0.068 0.000 1.361 160 Y CB -0.025 38.539 38.460 0.174 0.000 1.180 160 Y HN 0.134 nan 8.280 nan 0.000 0.512 161 D N -1.678 118.723 120.400 0.002 0.000 3.046 161 D HA -0.244 4.395 4.640 -0.001 0.000 0.210 161 D C -0.504 175.715 176.300 -0.135 0.000 1.124 161 D CA 0.893 54.836 54.000 -0.096 0.000 0.986 161 D CB -1.488 39.218 40.800 -0.158 0.000 1.118 161 D HN 0.274 nan 8.370 nan 0.000 0.416 162 F N 0.992 120.993 119.950 0.083 0.000 2.384 162 F HA 0.284 4.810 4.527 -0.001 0.000 0.338 162 F C -1.389 174.458 175.800 0.080 0.000 1.103 162 F CA -2.129 55.921 58.000 0.083 0.000 1.157 162 F CB 0.560 39.623 39.000 0.104 0.000 1.167 162 F HN -0.281 nan 8.300 nan 0.000 0.529 163 P HA 0.037 nan 4.420 nan 0.000 0.244 163 P C 0.905 178.305 177.300 0.166 0.000 1.723 163 P CA 0.326 63.542 63.100 0.194 0.000 1.110 163 P CB -0.037 31.785 31.700 0.203 0.000 1.972 164 G N 2.760 111.644 108.800 0.140 0.000 2.547 164 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.221 164 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.221 164 G C 1.140 176.066 174.900 0.044 0.000 1.140 164 G CA 0.626 45.777 45.100 0.084 0.000 0.760 164 G HN 0.252 nan 8.290 nan 0.000 0.583 165 D N 0.745 121.175 120.400 0.050 0.000 2.182 165 D HA -0.053 4.587 4.640 -0.001 0.000 0.201 165 D C 1.510 177.825 176.300 0.025 0.000 0.986 165 D CA 1.044 55.063 54.000 0.032 0.000 0.847 165 D CB -0.085 40.738 40.800 0.038 0.000 0.942 165 D HN 0.278 nan 8.370 nan 0.000 0.467 166 D N -0.661 119.769 120.400 0.050 0.000 2.369 166 D HA 0.018 4.658 4.640 -0.001 0.000 0.211 166 D C 0.025 176.295 176.300 -0.051 0.000 1.077 166 D CA 0.153 54.181 54.000 0.047 0.000 0.842 166 D CB 0.092 40.975 40.800 0.138 0.000 0.947 166 D HN -0.025 nan 8.370 nan 0.000 0.509 167 T N 3.321 117.830 114.554 -0.074 0.000 2.829 167 T HA 0.160 4.509 4.350 -0.001 0.000 0.293 167 T C -2.421 172.054 174.700 -0.375 0.000 0.970 167 T CA -0.802 61.159 62.100 -0.232 0.000 1.168 167 T CB 1.018 69.822 68.868 -0.107 0.000 0.911 167 T HN -0.092 nan 8.240 nan 0.000 0.535 168 P HA 0.252 nan 4.420 nan 0.000 0.269 168 P C -0.473 176.507 177.300 -0.533 0.000 1.252 168 P CA -0.060 62.541 63.100 -0.831 0.000 0.780 168 P CB 0.170 30.927 31.700 -1.572 0.000 0.829 169 I N 3.702 124.078 120.570 -0.323 0.000 2.377 169 I HA 0.320 4.489 4.170 -0.001 0.000 0.293 169 I C -0.124 175.931 176.117 -0.103 0.000 0.987 169 I CA -0.989 60.204 61.300 -0.177 0.000 1.185 169 I CB 1.872 39.798 38.000 -0.125 0.000 1.341 169 I HN -0.030 nan 8.210 nan 0.000 0.455 170 V N 6.936 126.817 119.914 -0.055 0.000 2.495 170 V HA 0.427 4.546 4.120 -0.001 0.000 0.298 170 V C 0.095 176.037 176.094 -0.252 0.000 1.031 170 V CA -0.742 61.564 62.300 0.010 0.000 0.871 170 V CB 1.898 33.871 31.823 0.250 0.000 0.988 170 V HN 0.684 nan 8.190 nan 0.000 0.432 171 R N 2.658 123.057 120.500 -0.169 0.000 2.368 171 R HA 0.780 5.119 4.340 -0.001 0.000 0.302 171 R C 0.275 176.474 176.300 -0.168 0.000 1.002 171 R CA -0.180 55.784 56.100 -0.226 0.000 0.929 171 R CB 1.779 32.041 30.300 -0.063 0.000 1.073 171 R HN 0.958 nan 8.270 nan 0.000 0.464 172 G N -0.295 108.328 108.800 -0.295 0.000 2.489 172 G HA2 0.308 4.268 3.960 -0.001 0.000 0.305 172 G HA3 0.308 4.268 3.960 -0.001 0.000 0.305 172 G C -1.623 173.149 174.900 -0.213 0.000 1.311 172 G CA -0.444 44.683 45.100 0.045 0.000 0.813 172 G HN 0.385 nan 8.290 nan 0.000 0.480 173 S N -1.003 114.526 115.700 -0.286 0.000 2.789 173 S HA 0.583 5.052 4.470 -0.001 0.000 0.286 173 S C 0.988 175.481 174.600 -0.179 0.000 1.153 173 S CA 0.709 58.596 58.200 -0.521 0.000 1.084 173 S CB 1.038 63.424 63.200 -1.356 0.000 1.036 173 S HN 1.776 nan 8.310 nan 0.000 0.484 174 A N 4.482 127.301 122.820 -0.002 0.000 1.969 174 A HA 0.068 4.387 4.320 -0.001 0.000 0.218 174 A C 1.846 179.379 177.584 -0.085 0.000 1.169 174 A CA 1.216 53.250 52.037 -0.005 0.000 0.635 174 A CB -0.555 18.451 19.000 0.009 0.000 0.810 174 A HN 0.863 nan 8.150 nan 0.000 0.445 175 L N -0.179 120.956 121.223 -0.146 0.000 2.027 175 L HA -0.072 4.267 4.340 -0.001 0.000 0.206 175 L C 2.128 178.903 176.870 -0.158 0.000 1.074 175 L CA 2.145 56.885 54.840 -0.166 0.000 0.745 175 L CB -0.474 41.472 42.059 -0.188 0.000 0.898 175 L HN 0.299 nan 8.230 nan 0.000 0.433 176 K N -0.674 119.584 120.400 -0.237 0.000 2.155 176 K HA -0.003 4.316 4.320 -0.001 0.000 0.203 176 K C 2.070 178.666 176.600 -0.006 0.000 1.052 176 K CA 0.999 57.183 56.287 -0.171 0.000 0.948 176 K CB -0.268 31.973 32.500 -0.432 0.000 0.728 176 K HN 0.457 nan 8.250 nan 0.000 0.448 177 A N 1.578 124.405 122.820 0.011 0.000 1.877 177 A HA -0.176 4.143 4.320 -0.001 0.000 0.216 177 A C 2.100 179.697 177.584 0.021 0.000 1.186 177 A CA 1.226 53.316 52.037 0.088 0.000 0.620 177 A CB -0.592 18.460 19.000 0.086 0.000 0.822 177 A HN 0.215 nan 8.150 nan 0.000 0.443 178 L N -0.145 121.066 121.223 -0.021 0.000 2.046 178 L HA -0.144 4.195 4.340 -0.001 0.000 0.208 178 L C 2.178 179.034 176.870 -0.022 0.000 1.077 178 L CA 2.605 57.427 54.840 -0.030 0.000 0.747 178 L CB -0.723 41.307 42.059 -0.049 0.000 0.896 178 L HN 0.478 nan 8.230 nan 0.000 0.432 179 E N -0.190 119.994 120.200 -0.028 0.000 2.219 179 E HA -0.066 4.284 4.350 -0.001 0.000 0.198 179 E C 1.330 177.932 176.600 0.004 0.000 0.998 179 E CA 1.245 57.634 56.400 -0.019 0.000 0.818 179 E CB -0.318 29.368 29.700 -0.024 0.000 0.741 179 E HN 0.632 nan 8.360 nan 0.000 0.477 180 G N 0.291 109.103 108.800 0.021 0.000 2.143 180 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.175 180 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.175 180 G C -0.434 174.494 174.900 0.047 0.000 1.004 180 G CA -0.010 45.104 45.100 0.024 0.000 0.671 180 G HN 0.286 nan 8.290 nan 0.000 0.512 181 D N 0.910 121.367 120.400 0.096 0.000 2.336 181 D HA 0.588 5.227 4.640 -0.001 0.000 0.249 181 D C 1.631 177.992 176.300 0.103 0.000 1.213 181 D CA 0.486 54.567 54.000 0.135 0.000 0.870 181 D CB 1.063 42.046 40.800 0.304 0.000 1.076 181 D HN 0.361 nan 8.370 nan 0.000 0.483 182 A N 4.591 127.431 122.820 0.034 0.000 1.948 182 A HA -0.222 4.097 4.320 -0.001 0.000 0.220 182 A C 1.876 179.440 177.584 -0.034 0.000 1.177 182 A CA 1.459 53.494 52.037 -0.004 0.000 0.636 182 A CB -0.283 18.702 19.000 -0.024 0.000 0.815 182 A HN 0.728 nan 8.150 nan 0.000 0.449 183 E N -1.522 118.623 120.200 -0.092 0.000 2.072 183 E HA -0.216 4.133 4.350 -0.001 0.000 0.191 183 E C 1.794 178.245 176.600 -0.249 0.000 0.985 183 E CA 1.326 57.582 56.400 -0.239 0.000 0.801 183 E CB -0.221 29.229 29.700 -0.417 0.000 0.750 183 E HN 0.900 nan 8.360 nan 0.000 0.452 184 W N 1.417 122.713 121.300 -0.006 0.000 2.476 184 W HA -0.043 4.617 4.660 -0.001 0.000 0.281 184 W C 2.038 178.565 176.519 0.013 0.000 1.230 184 W CA 0.289 57.639 57.345 0.009 0.000 1.287 184 W CB 0.128 29.595 29.460 0.011 0.000 1.108 184 W HN 0.054 nan 8.180 nan 0.000 0.567 185 E N 0.396 120.713 120.200 0.195 0.000 2.160 185 E HA -0.204 4.146 4.350 -0.001 0.000 0.195 185 E C 2.276 178.906 176.600 0.050 0.000 0.991 185 E CA 1.170 57.624 56.400 0.090 0.000 0.810 185 E CB -0.399 29.317 29.700 0.027 0.000 0.742 185 E HN 0.271 nan 8.360 nan 0.000 0.466 186 A N 1.594 124.432 122.820 0.031 0.000 2.015 186 A HA -0.167 4.152 4.320 -0.001 0.000 0.219 186 A C 1.922 179.534 177.584 0.047 0.000 1.163 186 A CA 1.040 53.079 52.037 0.004 0.000 0.646 186 A CB -0.093 18.886 19.000 -0.036 0.000 0.806 186 A HN -0.045 nan 8.150 nan 0.000 0.448 187 K N -0.175 120.296 120.400 0.118 0.000 2.148 187 K HA -0.002 4.317 4.320 -0.001 0.000 0.204 187 K C 1.709 178.446 176.600 0.228 0.000 1.050 187 K CA 0.679 57.087 56.287 0.202 0.000 0.942 187 K CB -0.408 32.293 32.500 0.335 0.000 0.724 187 K HN 0.439 nan 8.250 nan 0.000 0.446 188 I N 1.116 121.777 120.570 0.153 0.000 2.286 188 I HA -0.176 3.993 4.170 -0.001 0.000 0.245 188 I C 2.246 178.374 176.117 0.019 0.000 1.104 188 I CA 0.990 62.319 61.300 0.047 0.000 1.397 188 I CB -1.015 36.960 38.000 -0.040 0.000 1.072 188 I HN 0.042 nan 8.210 nan 0.000 0.417 189 L N 0.272 121.505 121.223 0.017 0.000 2.191 189 L HA -0.200 4.139 4.340 -0.001 0.000 0.212 189 L C 2.498 179.385 176.870 0.028 0.000 1.103 189 L CA 1.188 56.045 54.840 0.028 0.000 0.769 189 L CB -0.487 41.575 42.059 0.004 0.000 0.908 189 L HN 0.331 nan 8.230 nan 0.000 0.438 190 E N 0.548 120.764 120.200 0.026 0.000 2.072 190 E HA -0.248 4.101 4.350 -0.001 0.000 0.190 190 E C 2.218 178.818 176.600 -0.000 0.000 0.982 190 E CA 0.901 57.283 56.400 -0.030 0.000 0.803 190 E CB 0.035 29.751 29.700 0.026 0.000 0.755 190 E HN 0.312 nan 8.360 nan 0.000 0.453 191 L N 1.033 122.345 121.223 0.149 0.000 2.017 191 L HA -0.082 4.257 4.340 -0.001 0.000 0.208 191 L C 2.289 179.230 176.870 0.118 0.000 1.073 191 L CA 2.283 57.259 54.840 0.228 0.000 0.745 191 L CB -0.763 41.396 42.059 0.167 0.000 0.894 191 L HN 0.153 nan 8.230 nan 0.000 0.432 192 A N -0.471 122.360 122.820 0.019 0.000 1.972 192 A HA -0.077 4.243 4.320 -0.001 0.000 0.219 192 A C 2.326 179.928 177.584 0.031 0.000 1.169 192 A CA 1.508 53.538 52.037 -0.012 0.000 0.635 192 A CB -1.586 17.422 19.000 0.014 0.000 0.810 192 A HN 0.562 nan 8.150 nan 0.000 0.446 193 G N -1.431 107.361 108.800 -0.013 0.000 2.422 193 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.218 193 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.218 193 G C 1.424 176.289 174.900 -0.060 0.000 1.146 193 G CA 0.960 46.008 45.100 -0.086 0.000 0.769 193 G HN 0.508 nan 8.290 nan 0.000 0.547 194 F N 0.378 120.369 119.950 0.068 0.000 2.206 194 F HA 0.106 4.632 4.527 -0.002 0.000 0.298 194 F C 2.598 178.472 175.800 0.123 0.000 1.090 194 F CA 0.141 58.191 58.000 0.084 0.000 1.323 194 F CB -0.043 38.986 39.000 0.049 0.000 1.028 194 F HN 0.024 nan 8.300 nan 0.000 0.492 195 L N -0.237 121.146 121.223 0.267 0.000 2.012 195 L HA -0.274 4.066 4.340 -0.001 0.000 0.210 195 L C 2.016 179.049 176.870 0.272 0.000 1.073 195 L CA 1.307 56.276 54.840 0.214 0.000 0.748 195 L CB -0.655 41.400 42.059 -0.007 0.000 0.891 195 L HN 0.092 nan 8.230 nan 0.000 0.431 196 D N -0.563 119.978 120.400 0.236 0.000 2.178 196 D HA -0.124 4.515 4.640 -0.001 0.000 0.201 196 D C 2.321 178.705 176.300 0.141 0.000 0.980 196 D CA 1.724 55.844 54.000 0.200 0.000 0.842 196 D CB 0.099 40.975 40.800 0.127 0.000 0.948 196 D HN 0.405 nan 8.370 nan 0.000 0.472 197 S N -1.017 114.781 115.700 0.165 0.000 2.452 197 S HA -0.060 4.409 4.470 -0.001 0.000 0.225 197 S C 2.145 176.849 174.600 0.173 0.000 1.057 197 S CA -0.132 58.161 58.200 0.154 0.000 0.949 197 S CB -0.796 62.499 63.200 0.158 0.000 0.836 197 S HN 0.289 nan 8.310 nan 0.000 0.518 198 Y N 2.264 122.629 120.300 0.108 0.000 2.145 198 Y HA 0.238 4.787 4.550 -0.001 0.000 0.286 198 Y C 0.639 176.417 175.900 -0.204 0.000 1.145 198 Y CA 0.822 58.923 58.100 0.003 0.000 1.148 198 Y CB -0.071 38.419 38.460 0.052 0.000 0.981 198 Y HN 0.165 nan 8.280 nan 0.000 0.507 199 I N 4.262 124.767 120.570 -0.109 0.000 2.363 199 I HA 0.122 4.291 4.170 -0.001 0.000 0.292 199 I C -2.039 173.956 176.117 -0.203 0.000 1.075 199 I CA -1.965 59.170 61.300 -0.275 0.000 1.333 199 I CB 0.526 38.558 38.000 0.054 0.000 1.415 199 I HN 0.077 nan 8.210 nan 0.000 0.502 200 P HA 0.083 nan 4.420 nan 0.000 0.276 200 P C -0.517 176.760 177.300 -0.037 0.000 1.261 200 P CA -0.507 62.507 63.100 -0.143 0.000 0.800 200 P CB 0.699 32.306 31.700 -0.155 0.000 1.066 201 E N 1.932 122.126 120.200 -0.011 0.000 2.415 201 E HA 0.087 4.437 4.350 -0.001 0.000 0.260 201 E C -1.671 174.949 176.600 0.034 0.000 1.016 201 E CA -1.284 55.123 56.400 0.011 0.000 0.924 201 E CB -0.489 29.217 29.700 0.009 0.000 0.961 201 E HN 0.255 nan 8.360 nan 0.000 0.459 202 P HA 0.094 nan 4.420 nan 0.000 0.274 202 P C -0.803 176.529 177.300 0.054 0.000 1.237 202 P CA -0.212 62.929 63.100 0.069 0.000 0.793 202 P CB 0.775 32.524 31.700 0.082 0.000 0.977 203 E N 1.168 121.400 120.200 0.054 0.000 2.289 203 E HA 0.174 4.524 4.350 -0.001 0.000 0.278 203 E C 0.296 176.918 176.600 0.036 0.000 1.032 203 E CA -0.496 55.929 56.400 0.042 0.000 0.854 203 E CB 1.206 30.930 29.700 0.041 0.000 1.046 203 E HN 0.312 nan 8.360 nan 0.000 0.409 204 R N 1.585 122.101 120.500 0.028 0.000 2.490 204 R HA 0.164 4.504 4.340 -0.001 0.000 0.280 204 R C 0.998 177.311 176.300 0.021 0.000 1.077 204 R CA 0.207 56.318 56.100 0.019 0.000 1.065 204 R CB 0.752 31.059 30.300 0.012 0.000 1.003 204 R HN 0.693 nan 8.270 nan 0.000 0.470 205 A N 5.272 128.102 122.820 0.016 0.000 1.927 205 A HA -0.229 4.090 4.320 -0.001 0.000 0.220 205 A C 1.956 179.558 177.584 0.029 0.000 1.185 205 A CA 1.733 53.782 52.037 0.020 0.000 0.639 205 A CB -0.717 18.290 19.000 0.013 0.000 0.820 205 A HN 0.912 nan 8.150 nan 0.000 0.451 206 I N -0.710 119.876 120.570 0.028 0.000 2.567 206 I HA -0.210 3.959 4.170 -0.001 0.000 0.257 206 I C 0.897 177.038 176.117 0.039 0.000 1.184 206 I CA 1.794 63.116 61.300 0.037 0.000 1.451 206 I CB -0.211 37.804 38.000 0.026 0.000 1.089 206 I HN 0.275 nan 8.210 nan 0.000 0.441 207 D N 0.990 121.409 120.400 0.033 0.000 2.323 207 D HA -0.000 4.639 4.640 -0.001 0.000 0.209 207 D C 0.609 176.932 176.300 0.038 0.000 0.973 207 D CA 0.489 54.509 54.000 0.032 0.000 0.874 207 D CB 0.154 40.971 40.800 0.028 0.000 0.930 207 D HN 0.424 nan 8.370 nan 0.000 0.521 208 K N 1.359 121.783 120.400 0.040 0.000 2.138 208 K HA 0.279 4.598 4.320 -0.001 0.000 0.251 208 K C -2.462 174.171 176.600 0.055 0.000 1.015 208 K CA -1.573 54.737 56.287 0.039 0.000 0.917 208 K CB 0.184 32.702 32.500 0.029 0.000 1.021 208 K HN -0.171 nan 8.250 nan 0.000 0.485 209 P HA -0.085 nan 4.420 nan 0.000 0.269 209 P C -0.625 176.738 177.300 0.105 0.000 1.215 209 P CA -0.124 63.024 63.100 0.080 0.000 0.780 209 P CB 0.276 32.009 31.700 0.055 0.000 0.898 210 F N 3.930 123.883 119.950 0.005 0.000 2.572 210 F HA 0.309 4.835 4.527 -0.001 0.000 0.370 210 F C -0.479 175.323 175.800 0.003 0.000 1.103 210 F CA 0.220 58.222 58.000 0.004 0.000 1.286 210 F CB -0.096 38.906 39.000 0.003 0.000 1.105 210 F HN 0.102 nan 8.300 nan 0.000 0.583 211 L N 7.812 128.533 121.223 -0.837 0.000 2.562 211 L HA 0.521 4.860 4.340 -0.001 0.000 0.266 211 L C -2.265 174.151 176.870 -0.758 0.000 0.949 211 L CA -0.580 53.834 54.840 -0.710 0.000 0.879 211 L CB 1.656 43.539 42.059 -0.293 0.000 1.278 211 L HN 0.705 nan 8.230 nan 0.000 0.404 212 L N 7.430 128.220 121.223 -0.721 0.000 2.406 212 L HA 0.753 5.092 4.340 -0.001 0.000 0.270 212 L C -2.572 174.192 176.870 -0.175 0.000 0.982 212 L CA -1.445 53.182 54.840 -0.356 0.000 0.843 212 L CB 1.969 43.904 42.059 -0.207 0.000 1.225 212 L HN 0.373 nan 8.230 nan 0.000 0.412 213 P HA 0.247 nan 4.420 nan 0.000 0.276 213 P C -0.457 176.819 177.300 -0.040 0.000 1.253 213 P CA 0.101 63.158 63.100 -0.070 0.000 0.766 213 P CB 0.428 32.099 31.700 -0.049 0.000 0.845 214 I N 3.308 123.855 120.570 -0.038 0.000 2.578 214 I HA -0.049 4.121 4.170 -0.001 0.000 0.286 214 I C 1.583 177.687 176.117 -0.021 0.000 1.126 214 I CA 0.541 61.828 61.300 -0.023 0.000 1.380 214 I CB 0.440 38.421 38.000 -0.032 0.000 1.408 214 I HN 0.436 nan 8.210 nan 0.000 0.532 215 E N 3.721 123.919 120.200 -0.004 0.000 2.057 215 E HA -0.011 4.339 4.350 -0.001 0.000 0.190 215 E C 0.091 176.677 176.600 -0.023 0.000 0.969 215 E CA 0.989 57.392 56.400 0.005 0.000 0.812 215 E CB 0.457 30.178 29.700 0.036 0.000 0.777 215 E HN 0.638 nan 8.360 nan 0.000 0.455 216 D N -1.431 118.939 120.400 -0.050 0.000 2.599 216 D HA 0.293 4.932 4.640 -0.001 0.000 0.252 216 D C -1.818 174.307 176.300 -0.291 0.000 1.232 216 D CA -0.577 53.314 54.000 -0.182 0.000 0.819 216 D CB 2.035 42.751 40.800 -0.141 0.000 1.401 216 D HN -0.028 nan 8.370 nan 0.000 0.429 217 V N 1.912 121.479 119.914 -0.578 0.000 2.841 217 V HA 0.819 4.938 4.120 -0.001 0.000 0.310 217 V C -1.517 174.058 176.094 -0.864 0.000 1.090 217 V CA -0.312 61.698 62.300 -0.483 0.000 0.930 217 V CB 1.431 33.111 31.823 -0.237 0.000 1.014 217 V HN 0.519 nan 8.190 nan 0.000 0.425 218 F N 2.579 122.524 119.950 -0.008 0.000 2.692 218 F HA 0.840 5.366 4.527 -0.001 0.000 0.320 218 F C 0.069 175.862 175.800 -0.012 0.000 1.123 218 F CA -0.502 57.491 58.000 -0.012 0.000 0.961 218 F CB 2.403 41.392 39.000 -0.019 0.000 1.383 218 F HN 0.586 nan 8.300 nan 0.000 0.483 219 S N 0.794 116.617 115.700 0.204 0.000 2.547 219 S HA 0.847 5.317 4.470 -0.001 0.000 0.281 219 S C -1.335 173.311 174.600 0.076 0.000 1.118 219 S CA -0.691 57.569 58.200 0.100 0.000 0.947 219 S CB 1.646 64.881 63.200 0.058 0.000 1.053 219 S HN 0.515 nan 8.310 nan 0.000 0.482 220 I N 2.285 122.883 120.570 0.047 0.000 2.465 220 I HA 0.351 4.520 4.170 -0.001 0.000 0.291 220 I C 0.131 176.257 176.117 0.015 0.000 1.014 220 I CA -0.877 60.436 61.300 0.022 0.000 1.093 220 I CB 2.423 40.429 38.000 0.010 0.000 1.267 220 I HN 0.842 nan 8.210 nan 0.000 0.431 221 S N 3.635 119.339 115.700 0.008 0.000 2.525 221 S HA 0.348 4.817 4.470 -0.001 0.000 0.285 221 S C 1.192 175.793 174.600 0.003 0.000 1.283 221 S CA 0.135 58.338 58.200 0.005 0.000 1.072 221 S CB 0.961 64.162 63.200 0.002 0.000 0.867 221 S HN 1.200 nan 8.310 nan 0.000 0.492 222 G N 3.944 112.745 108.800 0.003 0.000 2.779 222 G HA2 -0.378 3.581 3.960 -0.001 0.000 0.230 222 G HA3 -0.378 3.581 3.960 -0.001 0.000 0.230 222 G C 1.110 176.011 174.900 0.002 0.000 1.243 222 G CA 0.429 45.530 45.100 0.001 0.000 0.769 222 G HN 0.681 nan 8.290 nan 0.000 0.516 223 R N 1.403 121.905 120.500 0.003 0.000 2.148 223 R HA 0.390 4.730 4.340 -0.001 0.000 0.223 223 R C 1.720 178.025 176.300 0.008 0.000 1.088 223 R CA 1.185 57.287 56.100 0.004 0.000 0.985 223 R CB -0.204 30.098 30.300 0.002 0.000 0.880 223 R HN 1.688 nan 8.270 nan 0.000 0.451 224 G N -0.086 108.721 108.800 0.012 0.000 2.548 224 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.208 224 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.208 224 G C -0.628 174.289 174.900 0.028 0.000 1.308 224 G CA -0.589 44.521 45.100 0.016 0.000 0.924 224 G HN 0.115 nan 8.290 nan 0.000 0.540 225 T N 0.495 115.066 114.554 0.028 0.000 2.806 225 T HA 0.538 4.887 4.350 -0.001 0.000 0.290 225 T C 0.276 175.008 174.700 0.053 0.000 0.966 225 T CA -0.052 62.072 62.100 0.040 0.000 1.060 225 T CB 1.477 70.356 68.868 0.019 0.000 0.927 225 T HN 1.015 nan 8.240 nan 0.000 0.485 226 V N 4.787 124.756 119.914 0.091 0.000 2.384 226 V HA 0.461 4.580 4.120 -0.001 0.000 0.287 226 V C 0.124 176.289 176.094 0.119 0.000 1.020 226 V CA -0.887 61.482 62.300 0.114 0.000 0.850 226 V CB 1.270 33.192 31.823 0.165 0.000 0.987 226 V HN 0.780 nan 8.190 nan 0.000 0.436 227 V N 2.152 122.116 119.914 0.083 0.000 2.398 227 V HA 0.846 4.966 4.120 -0.001 0.000 0.286 227 V C 0.258 176.408 176.094 0.092 0.000 1.026 227 V CA -0.239 62.095 62.300 0.057 0.000 0.868 227 V CB 1.219 33.061 31.823 0.032 0.000 0.982 227 V HN 0.912 nan 8.190 nan 0.000 0.443 228 T N 1.563 116.178 114.554 0.101 0.000 2.936 228 T HA 0.981 5.330 4.350 -0.001 0.000 0.282 228 T C 0.287 175.036 174.700 0.081 0.000 1.003 228 T CA -0.079 62.091 62.100 0.116 0.000 1.005 228 T CB 1.509 70.479 68.868 0.170 0.000 1.097 228 T HN 2.252 nan 8.240 nan 0.000 0.532 229 G N 0.042 108.891 108.800 0.082 0.000 2.352 229 G HA2 0.356 4.315 3.960 -0.001 0.000 0.302 229 G HA3 0.356 4.315 3.960 -0.001 0.000 0.302 229 G C -1.636 173.302 174.900 0.063 0.000 1.370 229 G CA -1.198 43.938 45.100 0.060 0.000 0.918 229 G HN 0.825 nan 8.290 nan 0.000 0.610 230 R N 0.213 120.739 120.500 0.045 0.000 2.229 230 R HA 0.563 4.903 4.340 -0.001 0.000 0.328 230 R C -0.016 176.302 176.300 0.030 0.000 1.009 230 R CA -0.557 55.569 56.100 0.044 0.000 0.864 230 R CB 1.191 31.512 30.300 0.034 0.000 1.085 230 R HN 0.403 nan 8.270 nan 0.000 0.453 231 V N 5.897 125.846 119.914 0.057 0.000 2.450 231 V HA -0.047 4.072 4.120 -0.001 0.000 0.281 231 V C 1.209 177.308 176.094 0.008 0.000 1.019 231 V CA 0.266 62.598 62.300 0.053 0.000 1.062 231 V CB 0.909 32.829 31.823 0.162 0.000 0.979 231 V HN 0.879 nan 8.190 nan 0.000 0.477 232 E N 4.772 124.940 120.200 -0.054 0.000 2.028 232 E HA -0.064 4.285 4.350 -0.001 0.000 0.191 232 E C 0.883 177.470 176.600 -0.022 0.000 0.988 232 E CA 1.131 57.506 56.400 -0.042 0.000 0.799 232 E CB 0.161 29.820 29.700 -0.070 0.000 0.755 232 E HN 0.854 nan 8.360 nan 0.000 0.447 233 R N -1.702 118.775 120.500 -0.037 0.000 2.739 233 R HA 0.579 4.918 4.340 -0.001 0.000 0.271 233 R C 0.407 176.749 176.300 0.069 0.000 1.010 233 R CA -0.288 55.818 56.100 0.009 0.000 0.897 233 R CB 1.352 31.650 30.300 -0.003 0.000 1.236 233 R HN 0.137 nan 8.270 nan 0.000 0.466 234 G N 0.841 109.701 108.800 0.100 0.000 2.642 234 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.231 234 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.231 234 G C -0.774 174.245 174.900 0.198 0.000 1.338 234 G CA -0.127 45.069 45.100 0.160 0.000 0.883 234 G HN 0.690 nan 8.290 nan 0.000 0.570 235 I N -0.490 120.195 120.570 0.192 0.000 2.692 235 I HA 0.497 4.667 4.170 -0.001 0.000 0.293 235 I C -0.737 175.301 176.117 -0.131 0.000 1.200 235 I CA -0.781 60.563 61.300 0.074 0.000 1.036 235 I CB 2.008 40.018 38.000 0.017 0.000 1.258 235 I HN 0.670 nan 8.210 nan 0.000 0.421 236 I N 6.321 126.669 120.570 -0.371 0.000 2.377 236 I HA 0.433 4.603 4.170 -0.001 0.000 0.293 236 I C -0.782 175.148 176.117 -0.312 0.000 0.987 236 I CA 0.013 60.900 61.300 -0.688 0.000 1.185 236 I CB 0.861 38.124 38.000 -1.229 0.000 1.341 236 I HN 0.441 nan 8.210 nan 0.000 0.455 237 K N 5.883 126.141 120.400 -0.237 0.000 2.259 237 K HA 0.535 4.855 4.320 -0.001 0.000 0.249 237 K C -1.092 175.438 176.600 -0.118 0.000 0.942 237 K CA -1.076 55.130 56.287 -0.136 0.000 0.816 237 K CB 2.183 34.628 32.500 -0.091 0.000 1.155 237 K HN 0.362 nan 8.250 nan 0.000 0.428 238 V N 1.841 121.706 119.914 -0.081 0.000 2.644 238 V HA 0.017 4.137 4.120 -0.001 0.000 0.305 238 V C 1.384 177.446 176.094 -0.053 0.000 1.053 238 V CA 1.769 64.032 62.300 -0.062 0.000 1.186 238 V CB 0.204 32.002 31.823 -0.041 0.000 0.895 238 V HN 1.172 nan 8.190 nan 0.000 0.490 239 G N 3.217 111.988 108.800 -0.048 0.000 2.176 239 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.253 239 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.253 239 G C 0.065 174.941 174.900 -0.040 0.000 0.979 239 G CA 0.245 45.323 45.100 -0.037 0.000 0.641 239 G HN 0.920 nan 8.290 nan 0.000 0.530 240 E N 0.520 120.687 120.200 -0.056 0.000 2.222 240 E HA 0.639 4.988 4.350 -0.001 0.000 0.272 240 E C -0.332 176.242 176.600 -0.043 0.000 0.982 240 E CA -0.979 55.391 56.400 -0.051 0.000 0.842 240 E CB 1.465 31.125 29.700 -0.065 0.000 1.144 240 E HN 0.368 nan 8.360 nan 0.000 0.397 241 E N 0.929 121.115 120.200 -0.023 0.000 2.376 241 E HA 0.188 4.537 4.350 -0.001 0.000 0.266 241 E C -0.911 175.692 176.600 0.006 0.000 1.009 241 E CA -0.179 56.216 56.400 -0.007 0.000 0.902 241 E CB 1.660 31.360 29.700 -0.001 0.000 0.972 241 E HN 0.272 nan 8.360 nan 0.000 0.439 242 V N 3.343 123.270 119.914 0.021 0.000 2.876 242 V HA 0.257 4.377 4.120 -0.001 0.000 0.312 242 V C -1.118 175.010 176.094 0.058 0.000 1.085 242 V CA -0.573 61.765 62.300 0.064 0.000 0.945 242 V CB 2.078 33.950 31.823 0.082 0.000 1.017 242 V HN 0.651 nan 8.190 nan 0.000 0.428 243 E N 4.545 124.785 120.200 0.067 0.000 2.202 243 E HA 0.496 4.845 4.350 -0.001 0.000 0.272 243 E C -1.419 175.198 176.600 0.028 0.000 0.951 243 E CA -0.811 55.609 56.400 0.034 0.000 0.813 243 E CB 2.414 32.125 29.700 0.018 0.000 1.151 243 E HN 0.498 nan 8.360 nan 0.000 0.398 244 I N 2.714 123.287 120.570 0.005 0.000 2.307 244 I HA 0.126 4.295 4.170 -0.001 0.000 0.287 244 I C -0.580 175.519 176.117 -0.030 0.000 1.054 244 I CA -0.281 61.014 61.300 -0.009 0.000 1.218 244 I CB 0.923 38.916 38.000 -0.011 0.000 1.398 244 I HN 0.180 nan 8.210 nan 0.000 0.475 245 V N 5.206 125.094 119.914 -0.043 0.000 2.630 245 V HA 0.968 5.088 4.120 -0.001 0.000 0.305 245 V C 0.544 176.591 176.094 -0.078 0.000 1.046 245 V CA -0.378 61.884 62.300 -0.063 0.000 0.934 245 V CB 1.240 33.021 31.823 -0.070 0.000 1.003 245 V HN 0.992 nan 8.190 nan 0.000 0.451 246 G N 2.752 111.498 108.800 -0.090 0.000 2.619 246 G HA2 0.131 4.090 3.960 -0.001 0.000 0.686 246 G HA3 0.131 4.090 3.960 -0.001 0.000 0.686 246 G C -0.157 174.694 174.900 -0.082 0.000 1.256 246 G CA -0.459 44.583 45.100 -0.097 0.000 0.826 246 G HN 1.080 nan 8.290 nan 0.000 0.619 247 I N -1.834 118.689 120.570 -0.078 0.000 4.687 247 I HA -0.326 3.843 4.170 -0.001 0.000 0.047 247 I C 1.595 177.665 176.117 -0.079 0.000 0.625 247 I CA 2.855 64.103 61.300 -0.088 0.000 0.733 247 I CB -2.022 35.910 38.000 -0.112 0.000 0.682 247 I HN 0.962 nan 8.210 nan 0.000 0.158 248 K N 0.838 121.195 120.400 -0.073 0.000 2.512 248 K HA 0.481 4.800 4.320 -0.001 0.000 0.272 248 K C 0.192 176.763 176.600 -0.048 0.000 1.033 248 K CA -0.757 55.496 56.287 -0.057 0.000 1.096 248 K CB 0.645 33.111 32.500 -0.058 0.000 1.498 248 K HN 0.233 nan 8.250 nan 0.000 0.629 249 E N 1.582 121.758 120.200 -0.040 0.000 2.290 249 E HA 0.030 4.379 4.350 -0.001 0.000 0.277 249 E C -0.888 175.687 176.600 -0.040 0.000 1.035 249 E CA -0.204 56.173 56.400 -0.038 0.000 0.873 249 E CB 0.684 30.367 29.700 -0.029 0.000 1.029 249 E HN 0.270 nan 8.360 nan 0.000 0.419 250 T N 5.366 119.893 114.554 -0.046 0.000 2.704 250 T HA -0.063 4.287 4.350 -0.001 0.000 0.271 250 T C 0.026 174.708 174.700 -0.030 0.000 1.000 250 T CA 0.222 62.296 62.100 -0.043 0.000 1.216 250 T CB 0.223 69.061 68.868 -0.049 0.000 0.961 250 T HN 0.389 nan 8.240 nan 0.000 0.515 251 Q N 2.147 121.931 119.800 -0.025 0.000 2.169 251 Q HA 0.620 4.959 4.340 -0.001 0.000 0.234 251 Q C -0.025 175.970 176.000 -0.009 0.000 0.980 251 Q CA -0.706 55.087 55.803 -0.017 0.000 0.941 251 Q CB 1.721 30.449 28.738 -0.017 0.000 1.199 251 Q HN 0.605 nan 8.270 nan 0.000 0.496 252 K N -0.581 119.817 120.400 -0.004 0.000 2.527 252 K HA 0.483 4.803 4.320 -0.001 0.000 0.260 252 K C -1.336 175.266 176.600 0.003 0.000 0.937 252 K CA -0.276 56.012 56.287 0.002 0.000 0.826 252 K CB 1.545 34.046 32.500 0.000 0.000 1.359 252 K HN 0.752 nan 8.250 nan 0.000 0.434 253 S N 0.614 116.318 115.700 0.008 0.000 2.873 253 S HA 0.645 5.114 4.470 -0.001 0.000 0.303 253 S C -1.249 173.354 174.600 0.004 0.000 1.222 253 S CA -0.752 57.451 58.200 0.005 0.000 0.923 253 S CB 1.516 64.720 63.200 0.007 0.000 1.286 253 S HN 0.497 nan 8.310 nan 0.000 0.571 254 T N 0.860 115.414 114.554 -0.001 0.000 2.916 254 T HA 0.532 4.882 4.350 -0.001 0.000 0.298 254 T C -0.509 174.183 174.700 -0.014 0.000 1.031 254 T CA -0.441 61.654 62.100 -0.010 0.000 0.993 254 T CB 1.216 70.076 68.868 -0.012 0.000 1.045 254 T HN 0.969 nan 8.240 nan 0.000 0.454 255 C N 2.767 122.048 119.300 -0.031 0.000 2.637 255 C HA 0.469 4.929 4.460 -0.001 0.000 0.418 255 C C 1.370 176.340 174.990 -0.033 0.000 1.319 255 C CA 0.224 59.218 59.018 -0.041 0.000 1.949 255 C CB -0.858 26.828 27.740 -0.090 0.000 2.639 255 C HN 0.996 nan 8.230 nan 0.000 0.594 256 T N 3.588 118.128 114.554 -0.022 0.000 3.111 256 T HA 0.455 4.804 4.350 -0.001 0.000 0.284 256 T C 0.189 174.879 174.700 -0.016 0.000 0.983 256 T CA 0.495 62.585 62.100 -0.018 0.000 0.900 256 T CB 0.261 69.123 68.868 -0.010 0.000 1.132 256 T HN 1.290 nan 8.240 nan 0.000 0.531 257 G N 0.449 109.238 108.800 -0.019 0.000 2.384 257 G HA2 0.464 4.423 3.960 -0.001 0.000 0.300 257 G HA3 0.464 4.423 3.960 -0.001 0.000 0.300 257 G C -2.184 172.709 174.900 -0.012 0.000 1.582 257 G CA -0.560 44.532 45.100 -0.014 0.000 0.875 257 G HN 0.093 nan 8.290 nan 0.000 0.628 258 V N 1.227 121.135 119.914 -0.009 0.000 2.569 258 V HA 0.573 4.692 4.120 -0.001 0.000 0.301 258 V C -0.260 175.841 176.094 0.012 0.000 1.044 258 V CA -0.714 61.586 62.300 0.000 0.000 0.874 258 V CB 1.611 33.425 31.823 -0.014 0.000 1.002 258 V HN 0.783 nan 8.190 nan 0.000 0.424 259 E N 3.881 124.095 120.200 0.023 0.000 2.244 259 E HA 0.670 5.019 4.350 -0.001 0.000 0.266 259 E C -0.941 175.687 176.600 0.046 0.000 0.914 259 E CA -0.909 55.508 56.400 0.027 0.000 0.794 259 E CB 2.958 32.665 29.700 0.012 0.000 1.210 259 E HN 0.584 nan 8.360 nan 0.000 0.414 260 M N 3.484 123.123 119.600 0.066 0.000 2.037 260 M HA 0.231 4.710 4.480 -0.001 0.000 0.255 260 M C -1.389 175.027 176.300 0.192 0.000 0.914 260 M CA -0.361 55.002 55.300 0.104 0.000 0.986 260 M CB 0.297 32.947 32.600 0.083 0.000 1.947 260 M HN 0.746 nan 8.290 nan 0.000 0.419 261 F N 5.438 125.383 119.950 -0.008 0.000 2.688 261 F HA -0.372 4.155 4.527 -0.001 0.000 0.276 261 F C 0.538 176.327 175.800 -0.019 0.000 1.034 261 F CA 1.766 59.755 58.000 -0.018 0.000 0.991 261 F CB -0.376 38.616 39.000 -0.014 0.000 1.119 261 F HN 0.915 nan 8.300 nan 0.000 0.837 262 R N -1.727 118.798 120.500 0.041 0.000 3.928 262 R HA -0.294 4.045 4.340 -0.001 0.000 0.417 262 R C 0.490 176.831 176.300 0.068 0.000 0.647 262 R CA 1.686 57.814 56.100 0.046 0.000 1.610 262 R CB -1.064 29.295 30.300 0.098 0.000 2.164 262 R HN 0.331 nan 8.270 nan 0.000 0.406 263 K N 2.574 123.036 120.400 0.103 0.000 2.378 263 K HA 0.241 4.560 4.320 -0.001 0.000 0.288 263 K C -0.651 175.974 176.600 0.042 0.000 1.057 263 K CA 0.121 56.448 56.287 0.066 0.000 0.971 263 K CB 0.374 32.914 32.500 0.067 0.000 0.975 263 K HN 0.052 nan 8.250 nan 0.000 0.475 264 L N 5.866 127.104 121.223 0.026 0.000 2.331 264 L HA 0.390 4.729 4.340 -0.001 0.000 0.278 264 L C -0.137 176.740 176.870 0.012 0.000 1.106 264 L CA 0.082 54.931 54.840 0.015 0.000 0.824 264 L CB 0.458 42.522 42.059 0.007 0.000 1.142 264 L HN 0.475 nan 8.230 nan 0.000 0.443 265 L N 1.645 122.873 121.223 0.008 0.000 2.303 265 L HA 0.502 4.841 4.340 -0.001 0.000 0.266 265 L C 0.201 177.067 176.870 -0.008 0.000 1.011 265 L CA -0.748 54.094 54.840 0.003 0.000 0.818 265 L CB 1.549 43.612 42.059 0.007 0.000 1.326 265 L HN 0.463 nan 8.230 nan 0.000 0.435 266 D N -0.441 119.952 120.400 -0.012 0.000 2.249 266 D HA -0.009 4.630 4.640 -0.001 0.000 0.205 266 D C -0.006 176.273 176.300 -0.034 0.000 0.962 266 D CA 0.784 54.772 54.000 -0.021 0.000 0.860 266 D CB 0.467 41.257 40.800 -0.018 0.000 0.955 266 D HN 0.615 nan 8.370 nan 0.000 0.505 267 E N -1.318 118.863 120.200 -0.031 0.000 2.423 267 E HA 0.596 4.945 4.350 -0.001 0.000 0.280 267 E C -0.821 175.761 176.600 -0.030 0.000 1.030 267 E CA -1.343 55.028 56.400 -0.049 0.000 0.812 267 E CB 1.226 30.898 29.700 -0.046 0.000 1.313 267 E HN -0.072 nan 8.360 nan 0.000 0.456 268 G N 1.207 109.982 108.800 -0.040 0.000 2.478 268 G HA2 0.543 4.503 3.960 -0.001 0.000 0.317 268 G HA3 0.543 4.503 3.960 -0.001 0.000 0.317 268 G C -0.798 174.128 174.900 0.043 0.000 1.259 268 G CA -0.687 44.421 45.100 0.013 0.000 0.933 268 G HN 0.276 nan 8.290 nan 0.000 0.478 269 R N 1.169 121.702 120.500 0.055 0.000 2.668 269 R HA 0.632 4.972 4.340 -0.001 0.000 0.279 269 R C 0.484 176.832 176.300 0.081 0.000 0.976 269 R CA -0.653 55.486 56.100 0.065 0.000 0.978 269 R CB 1.947 32.269 30.300 0.037 0.000 1.133 269 R HN 0.679 nan 8.270 nan 0.000 0.484 270 A N 0.741 123.611 122.820 0.083 0.000 2.603 270 A HA 0.260 4.579 4.320 -0.001 0.000 0.235 270 A C 1.276 178.886 177.584 0.042 0.000 1.035 270 A CA 1.311 53.387 52.037 0.066 0.000 0.755 270 A CB -0.585 18.444 19.000 0.049 0.000 0.954 270 A HN 0.980 nan 8.150 nan 0.000 0.511 271 G N 1.313 110.135 108.800 0.036 0.000 2.217 271 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.246 271 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.246 271 G C 0.085 175.004 174.900 0.032 0.000 0.990 271 G CA 0.508 45.623 45.100 0.025 0.000 0.627 271 G HN 0.910 nan 8.290 nan 0.000 0.522 272 E N 0.921 121.149 120.200 0.046 0.000 2.266 272 E HA 0.317 4.667 4.350 -0.001 0.000 0.277 272 E C -0.460 176.177 176.600 0.062 0.000 1.018 272 E CA -0.649 55.781 56.400 0.050 0.000 0.840 272 E CB 0.591 30.323 29.700 0.053 0.000 1.082 272 E HN 0.225 nan 8.360 nan 0.000 0.395 273 N N 2.630 121.366 118.700 0.060 0.000 2.500 273 N HA 0.149 4.888 4.740 -0.001 0.000 0.236 273 N C -0.378 175.179 175.510 0.078 0.000 1.022 273 N CA 0.001 53.092 53.050 0.069 0.000 0.935 273 N CB 1.199 39.726 38.487 0.066 0.000 1.147 273 N HN 0.264 nan 8.380 nan 0.000 0.512 274 V N -0.662 119.303 119.914 0.085 0.000 3.182 274 V HA 0.963 5.082 4.120 -0.001 0.000 0.311 274 V C 0.311 176.458 176.094 0.088 0.000 1.221 274 V CA -0.962 61.388 62.300 0.083 0.000 1.060 274 V CB 1.586 33.457 31.823 0.080 0.000 1.164 274 V HN 0.411 nan 8.190 nan 0.000 0.466 275 G N -0.216 108.630 108.800 0.077 0.000 2.683 275 G HA2 0.617 4.576 3.960 -0.001 0.000 0.299 275 G HA3 0.617 4.576 3.960 -0.001 0.000 0.299 275 G C -1.376 173.565 174.900 0.069 0.000 1.432 275 G CA -0.513 44.637 45.100 0.084 0.000 0.978 275 G HN 0.891 nan 8.290 nan 0.000 0.513 276 V N 3.325 123.285 119.914 0.078 0.000 2.427 276 V HA 0.422 4.541 4.120 -0.001 0.000 0.286 276 V C 0.215 176.337 176.094 0.046 0.000 1.034 276 V CA -0.669 61.663 62.300 0.055 0.000 0.893 276 V CB 1.531 33.398 31.823 0.073 0.000 0.982 276 V HN 0.604 nan 8.190 nan 0.000 0.452 277 L N 5.880 127.118 121.223 0.025 0.000 2.276 277 L HA 0.491 4.830 4.340 -0.001 0.000 0.286 277 L C -0.527 176.351 176.870 0.015 0.000 1.061 277 L CA -0.151 54.703 54.840 0.022 0.000 0.807 277 L CB 0.850 42.917 42.059 0.013 0.000 1.177 277 L HN 0.417 nan 8.230 nan 0.000 0.429 278 L N 4.553 125.788 121.223 0.019 0.000 2.305 278 L HA 0.510 4.850 4.340 -0.001 0.000 0.284 278 L C 0.064 176.939 176.870 0.008 0.000 1.013 278 L CA -0.456 54.392 54.840 0.014 0.000 0.819 278 L CB 1.685 43.755 42.059 0.019 0.000 1.227 278 L HN 0.565 nan 8.230 nan 0.000 0.417 279 R N 2.137 122.639 120.500 0.003 0.000 2.254 279 R HA 0.473 4.812 4.340 -0.001 0.000 0.318 279 R C 0.691 176.991 176.300 0.001 0.000 1.031 279 R CA 0.592 56.693 56.100 0.001 0.000 0.905 279 R CB 0.990 31.288 30.300 -0.002 0.000 1.050 279 R HN 0.874 nan 8.270 nan 0.000 0.456 280 G N 4.058 112.858 108.800 0.000 0.000 2.142 280 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.225 280 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.225 280 G C -0.210 174.689 174.900 -0.002 0.000 1.015 280 G CA -0.136 44.963 45.100 -0.001 0.000 0.716 280 G HN 0.533 nan 8.290 nan 0.000 0.508 281 I N -1.040 119.529 120.570 -0.001 0.000 2.752 281 I HA 0.447 4.617 4.170 -0.001 0.000 0.295 281 I C -0.493 175.622 176.117 -0.004 0.000 1.219 281 I CA -1.150 60.148 61.300 -0.003 0.000 1.030 281 I CB 2.345 40.344 38.000 -0.003 0.000 1.259 281 I HN -0.064 nan 8.210 nan 0.000 0.423 282 K N 3.288 123.683 120.400 -0.009 0.000 2.156 282 K HA 0.485 4.805 4.320 -0.001 0.000 0.254 282 K C 0.793 177.382 176.600 -0.018 0.000 0.950 282 K CA -0.574 55.707 56.287 -0.010 0.000 0.849 282 K CB 1.365 33.858 32.500 -0.010 0.000 1.100 282 K HN 0.362 nan 8.250 nan 0.000 0.434 283 R N 1.068 121.556 120.500 -0.021 0.000 2.133 283 R HA -0.210 4.130 4.340 -0.001 0.000 0.247 283 R C 0.843 177.116 176.300 -0.045 0.000 1.151 283 R CA 1.743 57.819 56.100 -0.040 0.000 0.971 283 R CB -0.049 30.225 30.300 -0.043 0.000 0.866 283 R HN 0.565 nan 8.270 nan 0.000 0.447 284 E N 0.700 120.880 120.200 -0.034 0.000 2.268 284 E HA -0.134 4.215 4.350 -0.001 0.000 0.195 284 E C 1.067 177.646 176.600 -0.036 0.000 0.995 284 E CA 0.912 57.292 56.400 -0.034 0.000 0.836 284 E CB 0.048 29.733 29.700 -0.025 0.000 0.763 284 E HN 0.457 nan 8.360 nan 0.000 0.491 285 E N -0.058 120.122 120.200 -0.033 0.000 2.489 285 E HA 0.108 4.457 4.350 -0.001 0.000 0.193 285 E C -0.157 176.419 176.600 -0.040 0.000 1.057 285 E CA 0.035 56.415 56.400 -0.033 0.000 0.866 285 E CB 0.323 30.008 29.700 -0.025 0.000 0.916 285 E HN 0.251 nan 8.360 nan 0.000 0.500 286 I N 2.486 123.027 120.570 -0.048 0.000 2.390 286 I HA 0.126 4.296 4.170 -0.001 0.000 0.283 286 I C 0.061 176.139 176.117 -0.065 0.000 1.016 286 I CA -0.635 60.633 61.300 -0.054 0.000 1.151 286 I CB 1.000 38.968 38.000 -0.053 0.000 1.293 286 I HN -0.134 nan 8.210 nan 0.000 0.458 287 E N 5.357 125.516 120.200 -0.067 0.000 2.318 287 E HA 0.321 4.670 4.350 -0.001 0.000 0.265 287 E C -0.141 176.416 176.600 -0.071 0.000 1.069 287 E CA -0.763 55.592 56.400 -0.075 0.000 0.893 287 E CB 1.190 30.835 29.700 -0.092 0.000 1.076 287 E HN 0.408 nan 8.360 nan 0.000 0.414 288 R N -0.204 120.256 120.500 -0.067 0.000 2.442 288 R HA 0.277 4.617 4.340 -0.001 0.000 0.291 288 R C 0.744 177.012 176.300 -0.053 0.000 1.069 288 R CA 1.129 57.197 56.100 -0.053 0.000 1.022 288 R CB -0.036 30.242 30.300 -0.036 0.000 0.976 288 R HN 0.753 nan 8.270 nan 0.000 0.443 289 G N 2.424 111.193 108.800 -0.051 0.000 2.179 289 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.220 289 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.220 289 G C -0.148 174.714 174.900 -0.064 0.000 0.990 289 G CA -0.301 44.765 45.100 -0.056 0.000 0.646 289 G HN 0.583 nan 8.290 nan 0.000 0.517 290 Q N 0.049 119.811 119.800 -0.064 0.000 2.260 290 Q HA 0.621 4.960 4.340 -0.001 0.000 0.242 290 Q C 0.269 176.232 176.000 -0.062 0.000 0.932 290 Q CA -0.137 55.627 55.803 -0.065 0.000 0.891 290 Q CB 2.572 31.275 28.738 -0.059 0.000 1.222 290 Q HN 0.871 nan 8.270 nan 0.000 0.453 291 V N -0.847 119.026 119.914 -0.069 0.000 2.823 291 V HA 0.572 4.692 4.120 -0.001 0.000 0.312 291 V C -0.704 175.349 176.094 -0.069 0.000 1.072 291 V CA -1.095 61.156 62.300 -0.082 0.000 0.937 291 V CB 1.450 33.208 31.823 -0.109 0.000 1.013 291 V HN 0.632 nan 8.190 nan 0.000 0.430 292 L N 3.704 124.884 121.223 -0.073 0.000 2.326 292 L HA 0.852 5.192 4.340 -0.001 0.000 0.278 292 L C 0.434 177.254 176.870 -0.083 0.000 1.092 292 L CA -0.035 54.814 54.840 0.015 0.000 0.810 292 L CB 1.350 43.519 42.059 0.183 0.000 1.153 292 L HN 1.071 nan 8.230 nan 0.000 0.439 293 A N 3.555 126.398 122.820 0.039 0.000 2.556 293 A HA 0.469 4.788 4.320 -0.001 0.000 0.294 293 A C -0.908 176.785 177.584 0.181 0.000 1.091 293 A CA -0.797 51.255 52.037 0.024 0.000 0.704 293 A CB 1.574 20.556 19.000 -0.030 0.000 1.300 293 A HN 0.660 nan 8.150 nan 0.000 0.406 294 K N 2.049 122.570 120.400 0.202 0.000 2.412 294 K HA 0.231 4.550 4.320 -0.001 0.000 0.281 294 K C -2.171 174.481 176.600 0.087 0.000 1.027 294 K CA -1.373 55.018 56.287 0.174 0.000 0.989 294 K CB 0.365 32.956 32.500 0.151 0.000 0.935 294 K HN 0.443 nan 8.250 nan 0.000 0.475 295 P HA -0.079 nan 4.420 nan 0.000 0.261 295 P C 0.210 177.526 177.300 0.026 0.000 1.173 295 P CA 0.920 64.042 63.100 0.035 0.000 0.760 295 P CB 0.327 32.042 31.700 0.026 0.000 0.783 296 G N 2.994 111.803 108.800 0.014 0.000 2.198 296 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.260 296 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.260 296 G C 0.633 175.542 174.900 0.014 0.000 1.025 296 G CA 0.658 45.764 45.100 0.010 0.000 0.769 296 G HN 0.717 nan 8.290 nan 0.000 0.507 297 T N -3.086 111.477 114.554 0.015 0.000 2.971 297 T HA 0.631 4.980 4.350 -0.001 0.000 0.252 297 T C 0.803 175.508 174.700 0.009 0.000 1.022 297 T CA 0.683 62.794 62.100 0.017 0.000 0.980 297 T CB 0.808 69.692 68.868 0.026 0.000 1.044 297 T HN 0.894 nan 8.240 nan 0.000 0.501 298 I N 0.247 120.814 120.570 -0.004 0.000 2.894 298 I HA 0.622 4.791 4.170 -0.001 0.000 0.302 298 I C -1.909 174.185 176.117 -0.039 0.000 1.188 298 I CA -1.232 60.061 61.300 -0.011 0.000 1.014 298 I CB 2.510 40.493 38.000 -0.029 0.000 1.242 298 I HN -0.013 nan 8.210 nan 0.000 0.430 299 K N 7.394 127.762 120.400 -0.055 0.000 2.426 299 K HA 0.630 4.949 4.320 -0.001 0.000 0.251 299 K C -2.835 173.521 176.600 -0.406 0.000 0.941 299 K CA -1.895 54.269 56.287 -0.206 0.000 0.808 299 K CB 2.511 34.880 32.500 -0.219 0.000 1.265 299 K HN 0.199 nan 8.250 nan 0.000 0.432 300 P HA 0.209 nan 4.420 nan 0.000 0.275 300 P C -1.270 175.658 177.300 -0.619 0.000 1.228 300 P CA -0.031 62.850 63.100 -0.364 0.000 0.786 300 P CB 0.955 32.523 31.700 -0.220 0.000 0.927 301 H N -0.992 118.018 119.070 -0.101 0.000 3.008 301 H HA 0.396 4.951 4.556 -0.001 0.000 0.354 301 H C 0.734 176.018 175.328 -0.074 0.000 1.252 301 H CA -0.439 55.566 56.048 -0.072 0.000 1.117 301 H CB 1.841 31.567 29.762 -0.060 0.000 1.857 301 H HN 0.344 nan 8.280 nan 0.000 0.547 302 T N -2.563 112.053 114.554 0.104 0.000 3.028 302 T HA 0.216 4.565 4.350 -0.001 0.000 0.250 302 T C 0.494 175.201 174.700 0.012 0.000 0.979 302 T CA -0.221 61.893 62.100 0.022 0.000 1.004 302 T CB 0.488 69.341 68.868 -0.026 0.000 1.120 302 T HN 0.267 nan 8.240 nan 0.000 0.482 303 K N 1.153 121.566 120.400 0.022 0.000 2.159 303 K HA 0.603 4.923 4.320 -0.001 0.000 0.266 303 K C -1.506 175.118 176.600 0.039 0.000 0.975 303 K CA -1.111 55.134 56.287 -0.071 0.000 0.865 303 K CB 0.881 33.339 32.500 -0.070 0.000 1.087 303 K HN 0.406 nan 8.250 nan 0.000 0.446 304 F N -0.101 119.781 119.950 -0.114 0.000 2.678 304 F HA 0.374 4.900 4.527 -0.001 0.000 0.308 304 F C -1.184 174.596 175.800 -0.035 0.000 1.118 304 F CA -1.121 56.827 58.000 -0.086 0.000 0.959 304 F CB 1.088 40.033 39.000 -0.090 0.000 1.305 304 F HN 0.441 nan 8.300 nan 0.000 0.443 305 E N 1.783 122.118 120.200 0.224 0.000 2.231 305 E HA 0.667 5.016 4.350 -0.001 0.000 0.277 305 E C -0.986 175.814 176.600 0.333 0.000 0.999 305 E CA -0.467 56.034 56.400 0.168 0.000 0.827 305 E CB 1.638 31.401 29.700 0.105 0.000 1.101 305 E HN 0.919 nan 8.360 nan 0.000 0.393 306 S N 3.196 119.084 115.700 0.314 0.000 2.720 306 S HA 0.519 4.989 4.470 -0.001 0.000 0.287 306 S C -1.077 173.675 174.600 0.252 0.000 1.168 306 S CA -1.005 57.422 58.200 0.379 0.000 0.832 306 S CB 1.812 65.434 63.200 0.704 0.000 1.166 306 S HN 0.435 nan 8.310 nan 0.000 0.493 307 E N 0.425 120.751 120.200 0.209 0.000 2.224 307 E HA 0.675 5.024 4.350 -0.001 0.000 0.265 307 E C -1.400 175.273 176.600 0.121 0.000 0.878 307 E CA -0.574 55.912 56.400 0.145 0.000 0.759 307 E CB 1.994 31.753 29.700 0.098 0.000 1.164 307 E HN 0.529 nan 8.360 nan 0.000 0.414 308 V N 2.995 122.998 119.914 0.149 0.000 2.876 308 V HA 0.361 4.481 4.120 -0.001 0.000 0.312 308 V C -1.161 175.024 176.094 0.152 0.000 1.085 308 V CA -0.995 61.387 62.300 0.136 0.000 0.945 308 V CB 2.163 34.127 31.823 0.234 0.000 1.017 308 V HN 0.641 nan 8.190 nan 0.000 0.428 309 Y N 4.493 124.804 120.300 0.017 0.000 2.328 309 Y HA 0.622 5.171 4.550 -0.001 0.000 0.333 309 Y C -0.499 175.417 175.900 0.026 0.000 0.958 309 Y CA -0.949 57.154 58.100 0.006 0.000 1.167 309 Y CB 1.118 39.559 38.460 -0.033 0.000 1.151 309 Y HN 0.449 nan 8.280 nan 0.000 0.470 310 I N 7.563 127.737 120.570 -0.659 0.000 2.312 310 I HA 0.100 4.270 4.170 -0.001 0.000 0.291 310 I C -0.088 175.524 176.117 -0.842 0.000 1.031 310 I CA -0.626 60.383 61.300 -0.485 0.000 1.293 310 I CB 0.438 38.336 38.000 -0.170 0.000 1.403 310 I HN 0.609 nan 8.210 nan 0.000 0.484 311 L N 5.492 126.399 121.223 -0.527 0.000 2.503 311 L HA -0.047 4.292 4.340 -0.001 0.000 0.287 311 L C 1.169 177.906 176.870 -0.221 0.000 1.252 311 L CA 0.758 55.416 54.840 -0.304 0.000 0.835 311 L CB 0.109 42.110 42.059 -0.097 0.000 1.099 311 L HN 0.816 nan 8.230 nan 0.000 0.516 312 S N 0.934 116.584 115.700 -0.083 0.000 2.669 312 S HA 0.314 4.783 4.470 -0.001 0.000 0.270 312 S C 0.850 175.415 174.600 -0.058 0.000 1.225 312 S CA -0.771 57.396 58.200 -0.056 0.000 0.991 312 S CB 0.785 63.995 63.200 0.017 0.000 0.987 312 S HN 0.529 nan 8.310 nan 0.000 0.552 313 K N 0.276 120.655 120.400 -0.035 0.000 2.211 313 K HA -0.173 4.146 4.320 -0.001 0.000 0.204 313 K C 1.347 177.988 176.600 0.067 0.000 1.047 313 K CA 1.787 58.080 56.287 0.009 0.000 0.935 313 K CB -0.325 32.295 32.500 0.200 0.000 0.728 313 K HN 0.741 nan 8.250 nan 0.000 0.452 314 D N 1.149 121.577 120.400 0.048 0.000 2.162 314 D HA -0.105 4.534 4.640 -0.001 0.000 0.203 314 D C 1.265 177.586 176.300 0.034 0.000 0.967 314 D CA 0.943 54.971 54.000 0.047 0.000 0.840 314 D CB 0.228 41.050 40.800 0.037 0.000 0.972 314 D HN 0.176 nan 8.370 nan 0.000 0.482 315 E N -0.986 119.231 120.200 0.027 0.000 2.478 315 E HA 0.154 4.503 4.350 -0.001 0.000 0.198 315 E C 0.932 177.538 176.600 0.009 0.000 1.046 315 E CA 0.508 56.925 56.400 0.028 0.000 0.870 315 E CB 0.228 29.964 29.700 0.060 0.000 0.818 315 E HN 0.383 nan 8.360 nan 0.000 0.527 316 G N 0.452 109.250 108.800 -0.003 0.000 2.145 316 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.176 316 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.176 316 G C 0.269 175.125 174.900 -0.073 0.000 1.013 316 G CA -0.403 44.687 45.100 -0.017 0.000 0.689 316 G HN 0.460 nan 8.290 nan 0.000 0.506 317 G N -0.776 107.950 108.800 -0.124 0.000 2.671 317 G HA2 0.681 4.640 3.960 -0.001 0.000 0.275 317 G HA3 0.681 4.640 3.960 -0.001 0.000 0.275 317 G C 0.292 174.972 174.900 -0.366 0.000 1.368 317 G CA -0.968 44.022 45.100 -0.183 0.000 1.044 317 G HN 0.473 nan 8.290 nan 0.000 0.543 318 R N -0.704 119.614 120.500 -0.303 0.000 2.694 318 R HA 0.192 4.532 4.340 -0.001 0.000 0.268 318 R C 0.344 176.368 176.300 -0.460 0.000 1.061 318 R CA -0.231 55.654 56.100 -0.358 0.000 1.133 318 R CB 0.384 30.590 30.300 -0.156 0.000 1.020 318 R HN 0.573 nan 8.270 nan 0.000 0.475 319 H N -0.437 118.618 119.070 -0.025 0.000 2.652 319 H HA 0.089 4.644 4.556 -0.001 0.000 0.274 319 H C 0.234 175.539 175.328 -0.038 0.000 1.021 319 H CA 0.278 56.309 56.048 -0.028 0.000 1.187 319 H CB 0.704 30.457 29.762 -0.015 0.000 1.505 319 H HN 0.583 nan 8.280 nan 0.000 0.530 320 T N -1.138 113.418 114.554 0.004 0.000 2.900 320 T HA 0.471 4.820 4.350 -0.001 0.000 0.295 320 T C -3.052 171.572 174.700 -0.126 0.000 1.044 320 T CA -2.230 59.855 62.100 -0.026 0.000 0.995 320 T CB 3.062 71.946 68.868 0.026 0.000 1.072 320 T HN -0.223 nan 8.240 nan 0.000 0.473 321 P HA 0.472 nan 4.420 nan 0.000 0.274 321 P C -0.890 176.078 177.300 -0.554 0.000 1.246 321 P CA -0.609 62.208 63.100 -0.472 0.000 0.795 321 P CB 0.228 31.581 31.700 -0.578 0.000 1.006 322 F N -1.043 118.458 119.950 -0.748 0.000 2.561 322 F HA 0.778 5.304 4.527 -0.001 0.000 0.321 322 F C -1.043 174.307 175.800 -0.749 0.000 1.065 322 F CA -1.249 56.312 58.000 -0.732 0.000 0.934 322 F CB 0.824 39.187 39.000 -1.062 0.000 1.215 322 F HN 0.087 nan 8.300 nan 0.000 0.471 323 F N 0.078 120.133 119.950 0.175 0.000 2.613 323 F HA 0.471 4.998 4.527 -0.001 0.000 0.342 323 F C 0.222 176.158 175.800 0.227 0.000 1.066 323 F CA -1.452 56.620 58.000 0.121 0.000 1.002 323 F CB 1.245 40.286 39.000 0.067 0.000 1.319 323 F HN 0.525 nan 8.300 nan 0.000 0.495 324 K N 0.769 121.388 120.400 0.364 0.000 2.402 324 K HA 0.346 4.665 4.320 -0.001 0.000 0.279 324 K C 0.554 177.304 176.600 0.250 0.000 1.082 324 K CA 1.102 57.547 56.287 0.265 0.000 1.080 324 K CB -0.590 32.017 32.500 0.177 0.000 0.899 324 K HN 0.920 nan 8.250 nan 0.000 0.469 325 G N 3.498 112.451 108.800 0.254 0.000 2.672 325 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.197 325 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.197 325 G C -0.666 174.377 174.900 0.238 0.000 0.995 325 G CA -0.456 44.765 45.100 0.201 0.000 0.754 325 G HN 0.614 nan 8.290 nan 0.000 0.505 326 Y N 2.454 122.837 120.300 0.139 0.000 2.712 326 Y HA 0.527 5.076 4.550 -0.001 0.000 0.333 326 Y C 0.819 176.722 175.900 0.005 0.000 1.225 326 Y CA -0.109 58.018 58.100 0.045 0.000 1.499 326 Y CB 0.468 38.891 38.460 -0.062 0.000 1.288 326 Y HN 0.193 nan 8.280 nan 0.000 0.575 327 R N 8.254 128.563 120.500 -0.319 0.000 2.547 327 R HA 0.324 4.664 4.340 -0.001 0.000 0.280 327 R C -2.829 173.175 176.300 -0.492 0.000 1.630 327 R CA -1.662 54.277 56.100 -0.269 0.000 1.470 327 R CB 0.654 30.894 30.300 -0.100 0.000 1.178 327 R HN 0.513 nan 8.270 nan 0.000 0.591 328 P HA 0.240 nan 4.420 nan 0.000 0.301 328 P C -1.066 175.917 177.300 -0.529 0.000 1.309 328 P CA -0.584 62.039 63.100 -0.796 0.000 0.782 328 P CB 1.053 32.062 31.700 -1.153 0.000 1.282 329 Q N -0.194 119.328 119.800 -0.464 0.000 2.257 329 Q HA 0.413 4.752 4.340 -0.001 0.000 0.255 329 Q C -0.953 174.814 176.000 -0.389 0.000 0.920 329 Q CA -0.109 55.550 55.803 -0.239 0.000 0.927 329 Q CB 0.666 29.345 28.738 -0.098 0.000 1.229 329 Q HN 0.377 nan 8.270 nan 0.000 0.433 330 F N 2.051 122.034 119.950 0.056 0.000 2.332 330 F HA 0.196 4.722 4.527 -0.001 0.000 0.368 330 F C -0.058 175.788 175.800 0.076 0.000 1.110 330 F CA -0.966 57.059 58.000 0.042 0.000 1.087 330 F CB 0.652 39.685 39.000 0.056 0.000 1.235 330 F HN 0.434 nan 8.300 nan 0.000 0.470 331 Y N 4.513 124.812 120.300 -0.003 0.000 2.539 331 Y HA 0.366 4.915 4.550 -0.001 0.000 0.352 331 Y C -1.140 174.683 175.900 -0.128 0.000 1.004 331 Y CA -0.518 57.580 58.100 -0.003 0.000 1.278 331 Y CB 0.032 38.482 38.460 -0.016 0.000 1.136 331 Y HN 0.413 nan 8.280 nan 0.000 0.528 332 F N 7.217 126.991 119.950 -0.293 0.000 2.332 332 F HA 0.428 4.954 4.527 -0.001 0.000 0.368 332 F C 0.774 176.325 175.800 -0.415 0.000 1.110 332 F CA -0.610 57.244 58.000 -0.244 0.000 1.087 332 F CB 0.954 39.874 39.000 -0.133 0.000 1.235 332 F HN 0.692 nan 8.300 nan 0.000 0.470 333 R N -0.249 120.103 120.500 -0.245 0.000 1.227 333 R HA -0.286 4.053 4.340 -0.001 0.000 0.022 333 R C 1.366 177.482 176.300 -0.307 0.000 0.961 333 R CA 2.369 58.360 56.100 -0.183 0.000 1.953 333 R CB -1.585 28.676 30.300 -0.065 0.000 0.169 333 R HN 0.651 nan 8.270 nan 0.000 0.722 334 T N -2.663 111.704 114.554 -0.312 0.000 3.043 334 T HA 0.296 4.645 4.350 -0.001 0.000 0.272 334 T C 0.073 174.694 174.700 -0.132 0.000 0.990 334 T CA 0.468 62.471 62.100 -0.163 0.000 0.897 334 T CB 0.902 69.745 68.868 -0.042 0.000 1.111 334 T HN 0.441 nan 8.240 nan 0.000 0.529 335 T N 0.912 115.284 114.554 -0.303 0.000 2.821 335 T HA 0.518 4.868 4.350 -0.001 0.000 0.306 335 T C -1.973 172.752 174.700 0.043 0.000 1.313 335 T CA -0.957 61.130 62.100 -0.021 0.000 1.012 335 T CB 1.760 70.639 68.868 0.018 0.000 1.298 335 T HN 0.023 nan 8.240 nan 0.000 0.502 336 D N 0.532 121.066 120.400 0.223 0.000 2.256 336 D HA 0.561 5.200 4.640 -0.001 0.000 0.250 336 D C -0.739 175.682 176.300 0.201 0.000 1.093 336 D CA -0.165 53.982 54.000 0.245 0.000 0.882 336 D CB 1.156 42.073 40.800 0.195 0.000 1.185 336 D HN 0.289 nan 8.370 nan 0.000 0.437 337 V N 2.208 122.278 119.914 0.261 0.000 2.525 337 V HA 0.324 4.443 4.120 -0.001 0.000 0.299 337 V C 0.065 176.332 176.094 0.288 0.000 1.034 337 V CA -0.865 61.589 62.300 0.256 0.000 0.863 337 V CB 1.907 33.889 31.823 0.267 0.000 0.999 337 V HN 0.595 nan 8.190 nan 0.000 0.423 338 T N 3.266 117.929 114.554 0.181 0.000 2.913 338 T HA 0.674 5.023 4.350 -0.001 0.000 0.297 338 T C 0.468 175.271 174.700 0.172 0.000 1.029 338 T CA 0.142 62.335 62.100 0.155 0.000 1.104 338 T CB 1.477 70.372 68.868 0.045 0.000 0.964 338 T HN 1.103 nan 8.240 nan 0.000 0.532 339 G N 0.655 109.598 108.800 0.238 0.000 2.649 339 G HA2 0.626 4.585 3.960 -0.001 0.000 0.290 339 G HA3 0.626 4.585 3.960 -0.001 0.000 0.290 339 G C -0.877 174.072 174.900 0.081 0.000 1.426 339 G CA -0.874 44.269 45.100 0.071 0.000 0.794 339 G HN 0.824 nan 8.290 nan 0.000 0.483 340 T N -1.234 113.297 114.554 -0.038 0.000 2.824 340 T HA 0.688 5.038 4.350 -0.001 0.000 0.280 340 T C -0.081 174.603 174.700 -0.026 0.000 0.995 340 T CA -0.539 61.555 62.100 -0.009 0.000 1.009 340 T CB 1.453 70.307 68.868 -0.024 0.000 0.955 340 T HN 0.411 nan 8.240 nan 0.000 0.452 341 I N 2.466 123.077 120.570 0.069 0.000 2.371 341 I HA 0.255 4.424 4.170 -0.001 0.000 0.290 341 I C 0.554 176.724 176.117 0.089 0.000 1.028 341 I CA -0.328 61.036 61.300 0.107 0.000 1.345 341 I CB 0.958 39.108 38.000 0.250 0.000 1.407 341 I HN 0.675 nan 8.210 nan 0.000 0.501 342 E N 7.142 127.370 120.200 0.047 0.000 2.145 342 E HA 0.426 4.775 4.350 -0.001 0.000 0.262 342 E C -0.914 175.730 176.600 0.074 0.000 0.883 342 E CA -0.536 55.891 56.400 0.045 0.000 0.748 342 E CB 1.606 31.304 29.700 -0.003 0.000 1.140 342 E HN 0.468 nan 8.360 nan 0.000 0.417 343 L N 3.795 125.077 121.223 0.098 0.000 2.439 343 L HA 0.416 4.756 4.340 -0.001 0.000 0.259 343 L C -1.963 174.948 176.870 0.068 0.000 1.129 343 L CA -2.036 52.864 54.840 0.099 0.000 0.803 343 L CB 0.099 42.223 42.059 0.108 0.000 1.161 343 L HN 0.282 nan 8.230 nan 0.000 0.462 344 P HA 0.010 nan 4.420 nan 0.000 0.269 344 P C -0.643 176.683 177.300 0.043 0.000 1.215 344 P CA -0.351 62.780 63.100 0.051 0.000 0.780 344 P CB 0.409 32.141 31.700 0.053 0.000 0.898 345 E N 1.170 121.393 120.200 0.037 0.000 2.452 345 E HA 0.117 4.466 4.350 -0.001 0.000 0.261 345 E C 1.067 177.686 176.600 0.031 0.000 0.987 345 E CA 0.957 57.377 56.400 0.032 0.000 0.926 345 E CB -0.384 29.332 29.700 0.027 0.000 0.934 345 E HN 0.754 nan 8.360 nan 0.000 0.452 346 G N 2.740 111.557 108.800 0.029 0.000 2.225 346 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.254 346 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.254 346 G C 0.333 175.249 174.900 0.026 0.000 0.988 346 G CA 0.179 45.295 45.100 0.027 0.000 0.625 346 G HN 0.628 nan 8.290 nan 0.000 0.527 347 V N 0.584 120.515 119.914 0.029 0.000 2.963 347 V HA 0.570 4.689 4.120 -0.001 0.000 0.306 347 V C 1.252 177.365 176.094 0.032 0.000 1.077 347 V CA 1.521 63.834 62.300 0.021 0.000 1.124 347 V CB 1.702 33.539 31.823 0.023 0.000 0.987 347 V HN 0.526 nan 8.190 nan 0.000 0.487 348 E N 3.864 124.076 120.200 0.020 0.000 2.592 348 E HA 0.291 4.641 4.350 -0.001 0.000 0.184 348 E C 0.360 177.009 176.600 0.082 0.000 1.056 348 E CA -0.035 56.404 56.400 0.066 0.000 1.151 348 E CB 0.567 30.301 29.700 0.058 0.000 1.435 348 E HN 0.768 nan 8.360 nan 0.000 0.496 349 M N 0.392 119.958 119.600 -0.057 0.000 2.658 349 M HA 0.544 5.023 4.480 -0.001 0.000 0.295 349 M C -1.550 174.481 176.300 -0.448 0.000 1.248 349 M CA -0.889 54.216 55.300 -0.324 0.000 0.843 349 M CB 2.441 34.794 32.600 -0.411 0.000 1.749 349 M HN -0.136 nan 8.290 nan 0.000 0.464 350 V N 3.492 122.924 119.914 -0.804 0.000 2.350 350 V HA 0.375 4.495 4.120 -0.001 0.000 0.285 350 V C 0.088 175.699 176.094 -0.803 0.000 1.014 350 V CA -0.615 61.169 62.300 -0.859 0.000 0.831 350 V CB 1.450 32.416 31.823 -1.429 0.000 1.000 350 V HN 0.850 nan 8.190 nan 0.000 0.433 351 M N 7.184 126.509 119.600 -0.459 0.000 2.241 351 M HA 0.359 4.838 4.480 -0.001 0.000 0.335 351 M C -2.285 173.851 176.300 -0.273 0.000 1.122 351 M CA -2.255 52.848 55.300 -0.327 0.000 1.164 351 M CB 1.022 33.501 32.600 -0.203 0.000 1.459 351 M HN 0.267 nan 8.290 nan 0.000 0.461 352 P HA 0.127 nan 4.420 nan 0.000 0.267 352 P C 0.637 177.838 177.300 -0.165 0.000 1.205 352 P CA 0.647 63.639 63.100 -0.180 0.000 0.765 352 P CB 0.558 32.171 31.700 -0.145 0.000 0.828 353 G N 2.061 110.720 108.800 -0.235 0.000 2.195 353 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.224 353 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.224 353 G C -0.127 174.698 174.900 -0.125 0.000 0.990 353 G CA -0.264 44.735 45.100 -0.169 0.000 0.639 353 G HN 0.506 nan 8.290 nan 0.000 0.514 354 D N 0.731 121.023 120.400 -0.179 0.000 2.329 354 D HA 0.547 5.186 4.640 -0.001 0.000 0.246 354 D C 0.429 176.697 176.300 -0.053 0.000 1.111 354 D CA 0.137 54.081 54.000 -0.093 0.000 0.941 354 D CB 0.746 41.464 40.800 -0.137 0.000 1.169 354 D HN 0.685 nan 8.370 nan 0.000 0.441 355 N N -0.030 118.702 118.700 0.054 0.000 2.410 355 N HA 0.591 5.330 4.740 -0.001 0.000 0.287 355 N C -1.359 174.202 175.510 0.084 0.000 1.044 355 N CA -0.768 52.352 53.050 0.117 0.000 0.881 355 N CB 1.224 39.834 38.487 0.205 0.000 1.405 355 N HN 0.185 nan 8.380 nan 0.000 0.490 356 I N -2.088 118.539 120.570 0.094 0.000 3.279 356 I HA 0.550 4.720 4.170 -0.001 0.000 0.315 356 I C -0.676 175.516 176.117 0.125 0.000 1.187 356 I CA -1.304 60.051 61.300 0.092 0.000 0.953 356 I CB 1.441 39.480 38.000 0.064 0.000 1.279 356 I HN 0.535 nan 8.210 nan 0.000 0.465 357 K N 3.081 123.550 120.400 0.115 0.000 2.234 357 K HA 0.780 5.099 4.320 -0.001 0.000 0.277 357 K C -1.089 175.590 176.600 0.133 0.000 1.038 357 K CA -0.490 55.874 56.287 0.129 0.000 0.888 357 K CB 0.829 33.393 32.500 0.106 0.000 1.091 357 K HN 0.860 nan 8.250 nan 0.000 0.467 358 M N 1.987 121.683 119.600 0.160 0.000 2.457 358 M HA 0.381 4.860 4.480 -0.001 0.000 0.300 358 M C -1.479 174.855 176.300 0.057 0.000 1.141 358 M CA -1.078 54.303 55.300 0.134 0.000 0.901 358 M CB 2.094 34.817 32.600 0.205 0.000 1.687 358 M HN 0.104 nan 8.290 nan 0.000 0.449 359 V N 3.484 123.387 119.914 -0.017 0.000 2.383 359 V HA 0.457 4.577 4.120 -0.001 0.000 0.275 359 V C -0.182 175.737 176.094 -0.291 0.000 1.036 359 V CA -0.561 61.656 62.300 -0.139 0.000 0.889 359 V CB 1.222 32.993 31.823 -0.086 0.000 0.985 359 V HN 0.736 nan 8.190 nan 0.000 0.459 360 V N 4.162 123.674 119.914 -0.670 0.000 2.483 360 V HA 0.516 4.635 4.120 -0.001 0.000 0.295 360 V C 0.244 175.833 176.094 -0.841 0.000 1.035 360 V CA -0.330 61.415 62.300 -0.925 0.000 0.896 360 V CB 2.202 33.061 31.823 -1.606 0.000 0.986 360 V HN 0.908 nan 8.190 nan 0.000 0.447 361 T N 5.943 120.186 114.554 -0.517 0.000 2.864 361 T HA 0.510 4.860 4.350 -0.001 0.000 0.310 361 T C -0.298 174.248 174.700 -0.257 0.000 1.040 361 T CA -0.307 61.602 62.100 -0.319 0.000 0.977 361 T CB 0.446 69.199 68.868 -0.192 0.000 0.976 361 T HN 0.334 nan 8.240 nan 0.000 0.459 362 L N 3.646 124.743 121.223 -0.210 0.000 2.417 362 L HA 0.403 4.742 4.340 -0.001 0.000 0.268 362 L C 1.703 178.500 176.870 -0.122 0.000 1.158 362 L CA -0.536 54.227 54.840 -0.129 0.000 0.819 362 L CB 0.668 42.683 42.059 -0.073 0.000 1.112 362 L HN 0.649 nan 8.230 nan 0.000 0.458 363 I N 0.542 121.027 120.570 -0.143 0.000 2.315 363 I HA -0.161 4.008 4.170 -0.001 0.000 0.248 363 I C 0.396 176.251 176.117 -0.436 0.000 1.117 363 I CA 1.009 62.132 61.300 -0.294 0.000 1.404 363 I CB -0.066 37.719 38.000 -0.358 0.000 1.071 363 I HN 0.606 nan 8.210 nan 0.000 0.419 364 H N 0.386 119.438 119.070 -0.029 0.000 2.637 364 H HA 0.307 4.862 4.556 -0.001 0.000 0.363 364 H C -2.356 172.930 175.328 -0.069 0.000 1.131 364 H CA -2.116 53.907 56.048 -0.042 0.000 1.183 364 H CB 1.440 31.183 29.762 -0.033 0.000 1.637 364 H HN -0.130 nan 8.280 nan 0.000 0.531 365 P HA 0.043 nan 4.420 nan 0.000 0.271 365 P C -0.656 176.591 177.300 -0.089 0.000 1.216 365 P CA 0.215 63.290 63.100 -0.041 0.000 0.771 365 P CB 1.155 32.823 31.700 -0.054 0.000 0.864 366 I N 1.935 122.405 120.570 -0.166 0.000 2.509 366 I HA 0.298 4.468 4.170 -0.001 0.000 0.293 366 I C 0.467 176.452 176.117 -0.221 0.000 1.020 366 I CA -1.375 59.782 61.300 -0.239 0.000 1.088 366 I CB 1.827 39.547 38.000 -0.467 0.000 1.267 366 I HN 0.348 nan 8.210 nan 0.000 0.430 367 A N 8.473 131.187 122.820 -0.177 0.000 2.484 367 A HA 0.531 4.851 4.320 -0.001 0.000 0.268 367 A C 0.068 177.581 177.584 -0.118 0.000 1.114 367 A CA 0.075 52.031 52.037 -0.134 0.000 0.780 367 A CB -0.168 18.767 19.000 -0.109 0.000 1.061 367 A HN 0.748 nan 8.150 nan 0.000 0.505 368 M N 1.053 120.630 119.600 -0.038 0.000 2.683 368 M HA 0.886 5.365 4.480 -0.001 0.000 0.274 368 M C -1.364 174.952 176.300 0.027 0.000 1.272 368 M CA -0.791 54.480 55.300 -0.048 0.000 0.833 368 M CB 2.109 34.588 32.600 -0.202 0.000 1.708 368 M HN 0.425 nan 8.290 nan 0.000 0.463 369 D N -0.506 119.882 120.400 -0.021 0.000 2.622 369 D HA 0.383 5.022 4.640 -0.001 0.000 0.255 369 D C -1.817 174.467 176.300 -0.026 0.000 1.246 369 D CA -0.172 53.817 54.000 -0.019 0.000 0.795 369 D CB 2.101 42.903 40.800 0.004 0.000 1.369 369 D HN 0.786 nan 8.370 nan 0.000 0.425 370 D N -0.004 120.383 120.400 -0.023 0.000 2.525 370 D HA 0.378 5.017 4.640 -0.001 0.000 0.235 370 D C 1.371 177.677 176.300 0.010 0.000 1.137 370 D CA 2.071 56.068 54.000 -0.005 0.000 0.868 370 D CB 0.516 41.312 40.800 -0.007 0.000 1.180 370 D HN 0.697 nan 8.370 nan 0.000 0.465 371 G N 0.936 109.751 108.800 0.025 0.000 2.241 371 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.244 371 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.244 371 G C 0.279 175.201 174.900 0.037 0.000 0.998 371 G CA 0.005 45.122 45.100 0.027 0.000 0.621 371 G HN 0.549 nan 8.290 nan 0.000 0.519 372 L N 1.679 122.934 121.223 0.054 0.000 2.513 372 L HA 0.674 5.013 4.340 -0.001 0.000 0.272 372 L C 0.762 177.717 176.870 0.140 0.000 1.187 372 L CA -0.143 54.757 54.840 0.100 0.000 0.895 372 L CB 0.352 42.486 42.059 0.126 0.000 1.147 372 L HN 0.282 nan 8.230 nan 0.000 0.483 373 R N 4.472 125.020 120.500 0.080 0.000 2.500 373 R HA 0.740 5.079 4.340 -0.001 0.000 0.277 373 R C -0.950 175.347 176.300 -0.006 0.000 1.026 373 R CA 0.019 56.102 56.100 -0.030 0.000 1.058 373 R CB 1.018 31.285 30.300 -0.054 0.000 1.078 373 R HN 0.620 nan 8.270 nan 0.000 0.509 374 F N -1.606 118.247 119.950 -0.161 0.000 2.741 374 F HA 0.832 5.359 4.527 -0.001 0.000 0.313 374 F C -1.371 174.355 175.800 -0.123 0.000 1.153 374 F CA -1.566 56.230 58.000 -0.340 0.000 0.931 374 F CB 1.186 39.596 39.000 -0.983 0.000 1.335 374 F HN 0.514 nan 8.300 nan 0.000 0.460 375 A N 1.606 124.532 122.820 0.177 0.000 2.355 375 A HA 0.836 5.155 4.320 -0.001 0.000 0.324 375 A C -1.182 176.506 177.584 0.174 0.000 1.117 375 A CA -0.881 51.230 52.037 0.124 0.000 0.785 375 A CB 1.078 20.123 19.000 0.074 0.000 1.254 375 A HN 0.770 nan 8.150 nan 0.000 0.453 376 I N 2.159 122.764 120.570 0.058 0.000 2.330 376 I HA 0.348 4.517 4.170 -0.001 0.000 0.289 376 I C 0.084 176.113 176.117 -0.146 0.000 1.001 376 I CA -0.178 61.045 61.300 -0.128 0.000 1.193 376 I CB 1.155 39.083 38.000 -0.120 0.000 1.345 376 I HN 0.695 nan 8.210 nan 0.000 0.461 377 R N 5.150 125.537 120.500 -0.189 0.000 2.778 377 R HA 0.571 4.911 4.340 -0.001 0.000 0.277 377 R C -0.792 175.411 176.300 -0.162 0.000 0.977 377 R CA -0.868 55.146 56.100 -0.143 0.000 0.950 377 R CB 2.079 32.311 30.300 -0.113 0.000 1.165 377 R HN 0.486 nan 8.270 nan 0.000 0.474 378 E N 1.273 121.409 120.200 -0.108 0.000 2.267 378 E HA 0.255 4.605 4.350 -0.001 0.000 0.248 378 E C 0.012 176.576 176.600 -0.060 0.000 0.899 378 E CA -0.174 56.176 56.400 -0.084 0.000 0.764 378 E CB 1.687 31.366 29.700 -0.035 0.000 1.227 378 E HN 0.874 nan 8.360 nan 0.000 0.421 379 G N 2.865 111.630 108.800 -0.058 0.000 2.557 379 G HA2 -0.382 3.577 3.960 -0.001 0.000 0.292 379 G HA3 -0.382 3.577 3.960 -0.001 0.000 0.292 379 G C 0.786 175.656 174.900 -0.050 0.000 1.162 379 G CA 0.021 45.096 45.100 -0.040 0.000 0.964 379 G HN 0.649 nan 8.290 nan 0.000 0.541 380 G N 0.234 109.005 108.800 -0.049 0.000 2.939 380 G HA2 0.409 4.368 3.960 -0.001 0.000 0.216 380 G HA3 0.409 4.368 3.960 -0.001 0.000 0.216 380 G C 0.775 175.628 174.900 -0.077 0.000 1.125 380 G CA 0.581 45.642 45.100 -0.065 0.000 0.766 380 G HN 0.655 nan 8.290 nan 0.000 0.541 381 R N 1.328 121.790 120.500 -0.063 0.000 2.347 381 R HA 0.337 4.676 4.340 -0.001 0.000 0.304 381 R C -0.411 175.843 176.300 -0.077 0.000 1.072 381 R CA -0.103 55.960 56.100 -0.062 0.000 0.980 381 R CB 0.677 30.950 30.300 -0.045 0.000 0.986 381 R HN -0.041 nan 8.270 nan 0.000 0.448 382 T N 2.256 116.763 114.554 -0.078 0.000 2.834 382 T HA 0.062 4.411 4.350 -0.001 0.000 0.298 382 T C 1.134 175.795 174.700 -0.065 0.000 0.966 382 T CA -0.173 61.882 62.100 -0.076 0.000 1.141 382 T CB 1.082 69.910 68.868 -0.067 0.000 0.905 382 T HN 0.314 nan 8.240 nan 0.000 0.535 383 V N 2.308 122.182 119.914 -0.066 0.000 3.612 383 V HA 0.444 4.564 4.120 -0.001 0.000 0.268 383 V C 1.065 177.121 176.094 -0.063 0.000 1.365 383 V CA 0.620 62.881 62.300 -0.065 0.000 1.044 383 V CB 0.401 32.196 31.823 -0.047 0.000 0.820 383 V HN 1.021 nan 8.190 nan 0.000 0.444 384 G N -0.689 108.086 108.800 -0.042 0.000 2.550 384 G HA2 0.741 4.700 3.960 -0.001 0.000 0.293 384 G HA3 0.741 4.700 3.960 -0.001 0.000 0.293 384 G C -1.844 173.058 174.900 0.003 0.000 1.402 384 G CA 0.090 45.177 45.100 -0.021 0.000 0.784 384 G HN 0.419 nan 8.290 nan 0.000 0.482 385 A N -1.242 121.578 122.820 -0.000 0.000 2.486 385 A HA 1.005 5.324 4.320 -0.001 0.000 0.300 385 A C -0.026 177.416 177.584 -0.236 0.000 1.048 385 A CA 0.168 52.149 52.037 -0.094 0.000 0.696 385 A CB 1.830 20.815 19.000 -0.025 0.000 1.278 385 A HN 2.215 nan 8.150 nan 0.000 0.405 386 G N -1.006 107.386 108.800 -0.681 0.000 2.727 386 G HA2 0.751 4.711 3.960 -0.001 0.000 0.289 386 G HA3 0.751 4.711 3.960 -0.001 0.000 0.289 386 G C -1.657 172.714 174.900 -0.881 0.000 1.418 386 G CA -0.108 44.470 45.100 -0.870 0.000 0.818 386 G HN 1.923 nan 8.290 nan 0.000 0.486 387 V N -0.331 119.329 119.914 -0.424 0.000 2.808 387 V HA 0.571 4.690 4.120 -0.001 0.000 0.308 387 V C -0.728 175.455 176.094 0.149 0.000 1.099 387 V CA -0.701 61.532 62.300 -0.112 0.000 0.920 387 V CB 1.986 33.782 31.823 -0.045 0.000 1.014 387 V HN 0.733 nan 8.190 nan 0.000 0.425 388 V N 7.628 127.661 119.914 0.199 0.000 2.390 388 V HA 0.230 4.349 4.120 -0.001 0.000 0.260 388 V C 1.583 177.756 176.094 0.133 0.000 1.043 388 V CA 0.928 63.335 62.300 0.178 0.000 1.047 388 V CB 0.228 32.041 31.823 -0.016 0.000 1.066 388 V HN 1.170 nan 8.190 nan 0.000 0.481 389 A N 5.532 128.460 122.820 0.179 0.000 1.930 389 A HA -0.018 4.302 4.320 -0.001 0.000 0.217 389 A C 0.972 178.603 177.584 0.078 0.000 1.175 389 A CA 1.550 53.657 52.037 0.116 0.000 0.627 389 A CB -0.004 19.074 19.000 0.129 0.000 0.815 389 A HN 0.889 nan 8.150 nan 0.000 0.443 390 K N -1.957 118.500 120.400 0.094 0.000 2.600 390 K HA 0.426 4.745 4.320 -0.001 0.000 0.262 390 K C -1.620 175.001 176.600 0.036 0.000 0.935 390 K CA -0.788 55.522 56.287 0.038 0.000 0.866 390 K CB 0.908 33.421 32.500 0.020 0.000 1.354 390 K HN -0.109 nan 8.250 nan 0.000 0.419 391 V N 5.115 124.995 119.914 -0.056 0.000 2.521 391 V HA 0.075 4.194 4.120 -0.001 0.000 0.286 391 V C 1.170 177.193 176.094 -0.118 0.000 1.034 391 V CA -0.104 62.106 62.300 -0.149 0.000 1.045 391 V CB 0.624 32.180 31.823 -0.444 0.000 0.974 391 V HN 0.768 nan 8.190 nan 0.000 0.480 392 L N 3.446 124.634 121.223 -0.058 0.000 2.425 392 L HA 0.416 4.755 4.340 -0.001 0.000 0.215 392 L C 1.138 177.988 176.870 -0.033 0.000 1.065 392 L CA 1.121 55.939 54.840 -0.037 0.000 0.842 392 L CB 0.035 42.084 42.059 -0.018 0.000 1.033 392 L HN 0.892 nan 8.230 nan 0.000 0.474 393 S N 0.000 115.690 115.700 -0.017 0.000 2.498 393 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 393 S CA 0.000 58.239 58.200 0.065 0.000 1.107 393 S CB 0.000 nan 63.200 nan 0.000 0.593 393 S HN 0.000 nan 8.310 nan 0.000 0.517