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 2d4e_1_B DATA FIRST_RESID 3 DATA SEQUENCE YADRVAGISW ETIEEVRRRL KERPALHFIA GEFVPSESGE TFPSLDPATN DATA SEQUENCE EVLGVAARGG EREVDRAAKA AHEAFQRWSR TKAKERKRYL LRIAELIEKH DATA SEQUENCE ADELAVMECL DAGQVLRIVR AQVARAAENF AFYAEYAEHA MEDRTFPVDR DATA SEQUENCE DWLYYTVRVP AGPVGIITPW NAPLMLSTWR IAPALAFGNT VVLKPAEWSP DATA SEQUENCE FTATKLAEIL KEADLPPGVF NLVQGFGEEA GAALVAHPLV PLLTLTGETE DATA SEQUENCE TGKIVMRNAA DHLKRLSPEL GGKSPALVFA DADLERALDA VVFQIFSFNG DATA SEQUENCE ERCTASSRLL VEEKIFEDFV GKVVERARAI RVGHPLDPET EVGPLIHPEH DATA SEQUENCE LQRVLGYVEA GKREGARLLV GGERAKTSFR GEDLSRGNYL LPTVFVGENH DATA SEQUENCE MKIAQEEIFG PVLVAIPFKD EEEALRKAND TKYGLAAYVF TRDLERAHRL DATA SEQUENCE ALELEAGMVY LNSHNVRHLP TPFGGVKGSG DRREGGTYAL DFYTDLKTIA DATA SEQUENCE LPLRPPHVPK FGK 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 3 Y HA 0.000 nan 4.550 nan 0.000 0.201 3 Y C 0.000 175.872 175.900 -0.046 0.000 1.272 3 Y CA 0.000 58.107 58.100 0.011 0.000 1.940 3 Y CB 0.000 38.477 38.460 0.029 0.000 1.050 4 A N 1.130 124.002 122.820 0.086 0.000 2.386 4 A HA 0.196 4.508 4.320 -0.015 0.000 0.246 4 A C 0.909 178.511 177.584 0.030 0.000 1.089 4 A CA 0.146 52.206 52.037 0.038 0.000 0.790 4 A CB 0.373 19.391 19.000 0.030 0.000 1.042 4 A HN 0.780 nan 8.150 nan 0.000 0.497 5 D N -0.218 120.185 120.400 0.004 0.000 2.317 5 D HA 0.023 4.654 4.640 -0.015 0.000 0.211 5 D C 0.490 176.794 176.300 0.007 0.000 0.966 5 D CA 1.083 55.079 54.000 -0.008 0.000 0.876 5 D CB 0.083 40.873 40.800 -0.018 0.000 0.927 5 D HN 0.649 nan 8.370 nan 0.000 0.519 6 R N -0.696 119.815 120.500 0.019 0.000 2.594 6 R HA 0.502 4.833 4.340 -0.015 0.000 0.265 6 R C -0.974 175.346 176.300 0.034 0.000 1.070 6 R CA -0.883 55.232 56.100 0.025 0.000 0.909 6 R CB 1.410 31.721 30.300 0.019 0.000 1.243 6 R HN -0.151 nan 8.270 nan 0.000 0.455 7 V N -1.264 118.675 119.914 0.041 0.000 3.074 7 V HA 0.970 5.081 4.120 -0.015 0.000 0.314 7 V C -0.011 176.109 176.094 0.044 0.000 1.117 7 V CA -0.894 61.432 62.300 0.044 0.000 1.014 7 V CB 1.741 33.596 31.823 0.054 0.000 1.057 7 V HN 1.040 nan 8.190 nan 0.000 0.438 8 A N 1.000 123.844 122.820 0.041 0.000 2.316 8 A HA 0.834 5.145 4.320 -0.015 0.000 0.284 8 A C 0.638 178.251 177.584 0.049 0.000 1.115 8 A CA 0.153 52.215 52.037 0.041 0.000 0.812 8 A CB 0.420 19.441 19.000 0.035 0.000 1.064 8 A HN 1.892 nan 8.150 nan 0.000 0.489 9 G N 0.043 108.874 108.800 0.052 0.000 2.599 9 G HA2 0.495 4.446 3.960 -0.015 0.000 0.264 9 G HA3 0.495 4.446 3.960 -0.015 0.000 0.264 9 G C -0.247 174.686 174.900 0.055 0.000 1.200 9 G CA -0.617 44.518 45.100 0.059 0.000 0.896 9 G HN 0.706 nan 8.290 nan 0.000 0.536 10 I N 0.666 121.270 120.570 0.057 0.000 2.392 10 I HA 0.187 4.348 4.170 -0.015 0.000 0.295 10 I C 1.060 177.212 176.117 0.059 0.000 0.985 10 I CA -0.527 60.802 61.300 0.048 0.000 1.221 10 I CB 1.810 39.832 38.000 0.038 0.000 1.366 10 I HN 0.603 nan 8.210 nan 0.000 0.467 11 S N 4.416 120.153 115.700 0.062 0.000 2.558 11 S HA -0.133 4.328 4.470 -0.015 0.000 0.287 11 S C 0.740 175.411 174.600 0.119 0.000 1.321 11 S CA -0.189 58.071 58.200 0.099 0.000 1.048 11 S CB 0.424 63.678 63.200 0.090 0.000 0.844 11 S HN 0.824 nan 8.310 nan 0.000 0.512 12 W N 2.911 124.207 121.300 -0.007 0.000 2.338 12 W HA -0.143 4.508 4.660 -0.014 0.000 0.304 12 W C 2.174 178.686 176.519 -0.012 0.000 1.212 12 W CA 1.794 59.130 57.345 -0.014 0.000 1.264 12 W CB -0.386 29.063 29.460 -0.018 0.000 1.142 12 W HN 0.936 nan 8.180 nan 0.000 0.512 13 E N -0.287 120.012 120.200 0.165 0.000 2.077 13 E HA -0.180 4.161 4.350 -0.015 0.000 0.193 13 E C 2.078 178.574 176.600 -0.172 0.000 0.989 13 E CA 2.540 58.910 56.400 -0.050 0.000 0.800 13 E CB -0.762 29.034 29.700 0.160 0.000 0.746 13 E HN 0.194 nan 8.360 nan 0.000 0.452 14 T N 0.570 115.073 114.554 -0.084 0.000 2.777 14 T HA -0.055 4.286 4.350 -0.015 0.000 0.266 14 T C 1.921 176.538 174.700 -0.138 0.000 1.040 14 T CA 1.307 63.358 62.100 -0.081 0.000 1.141 14 T CB -0.231 68.621 68.868 -0.026 0.000 0.868 14 T HN 0.154 nan 8.240 nan 0.000 0.444 15 I N 0.935 121.398 120.570 -0.178 0.000 2.226 15 I HA -0.136 4.025 4.170 -0.015 0.000 0.245 15 I C 2.685 178.627 176.117 -0.291 0.000 1.100 15 I CA 1.097 62.277 61.300 -0.200 0.000 1.374 15 I CB -0.273 37.613 38.000 -0.190 0.000 1.057 15 I HN 0.121 nan 8.210 nan 0.000 0.413 16 E N 0.721 120.626 120.200 -0.492 0.000 2.150 16 E HA -0.202 4.139 4.350 -0.015 0.000 0.193 16 E C 2.014 178.430 176.600 -0.307 0.000 0.985 16 E CA 1.067 57.163 56.400 -0.506 0.000 0.814 16 E CB -0.169 29.001 29.700 -0.884 0.000 0.752 16 E HN 0.552 nan 8.360 nan 0.000 0.466 17 E N 0.147 120.197 120.200 -0.250 0.000 2.072 17 E HA -0.096 4.245 4.350 -0.015 0.000 0.191 17 E C 2.176 178.689 176.600 -0.145 0.000 0.985 17 E CA 0.843 57.146 56.400 -0.162 0.000 0.801 17 E CB 0.149 29.779 29.700 -0.117 0.000 0.750 17 E HN 0.007 nan 8.360 nan 0.000 0.452 18 V N 1.122 120.951 119.914 -0.143 0.000 2.295 18 V HA -0.258 3.853 4.120 -0.015 0.000 0.246 18 V C 2.255 178.251 176.094 -0.163 0.000 1.049 18 V CA 1.679 63.899 62.300 -0.134 0.000 1.024 18 V CB -0.456 31.305 31.823 -0.103 0.000 0.648 18 V HN 0.197 nan 8.190 nan 0.000 0.447 19 R N -0.281 120.121 120.500 -0.163 0.000 2.096 19 R HA -0.238 4.093 4.340 -0.015 0.000 0.240 19 R C 2.535 178.736 176.300 -0.165 0.000 1.139 19 R CA 2.177 58.181 56.100 -0.160 0.000 0.952 19 R CB -0.450 29.763 30.300 -0.146 0.000 0.854 19 R HN 0.445 nan 8.270 nan 0.000 0.436 20 R N 0.930 121.338 120.500 -0.153 0.000 2.083 20 R HA -0.142 4.189 4.340 -0.015 0.000 0.237 20 R C 2.259 178.475 176.300 -0.140 0.000 1.137 20 R CA 1.652 57.673 56.100 -0.132 0.000 0.951 20 R CB -0.079 30.151 30.300 -0.118 0.000 0.851 20 R HN 0.153 nan 8.270 nan 0.000 0.434 21 R N 0.263 120.673 120.500 -0.151 0.000 2.081 21 R HA -0.115 4.217 4.340 -0.015 0.000 0.235 21 R C 2.437 178.608 176.300 -0.215 0.000 1.131 21 R CA 1.638 57.642 56.100 -0.160 0.000 0.960 21 R CB -0.454 29.755 30.300 -0.152 0.000 0.856 21 R HN 0.311 nan 8.270 nan 0.000 0.436 22 L N 1.425 122.473 121.223 -0.292 0.000 2.083 22 L HA -0.197 4.135 4.340 -0.015 0.000 0.209 22 L C 2.532 179.186 176.870 -0.360 0.000 1.083 22 L CA 1.520 56.073 54.840 -0.478 0.000 0.752 22 L CB -0.453 41.212 42.059 -0.657 0.000 0.899 22 L HN 0.288 nan 8.230 nan 0.000 0.433 23 K N -0.113 120.149 120.400 -0.230 0.000 2.243 23 K HA -0.070 4.241 4.320 -0.015 0.000 0.201 23 K C 1.397 177.932 176.600 -0.108 0.000 1.051 23 K CA 0.872 57.072 56.287 -0.146 0.000 0.970 23 K CB -0.056 32.380 32.500 -0.106 0.000 0.755 23 K HN 0.351 nan 8.250 nan 0.000 0.465 24 E N 0.627 120.759 120.200 -0.113 0.000 2.318 24 E HA 0.005 4.346 4.350 -0.015 0.000 0.193 24 E C 0.163 176.712 176.600 -0.084 0.000 0.998 24 E CA 0.119 56.468 56.400 -0.085 0.000 0.859 24 E CB 0.337 29.990 29.700 -0.078 0.000 0.812 24 E HN 0.029 nan 8.360 nan 0.000 0.492 25 R N 1.620 122.054 120.500 -0.110 0.000 2.435 25 R HA 0.252 4.584 4.340 -0.015 0.000 0.308 25 R C -2.813 173.431 176.300 -0.092 0.000 0.975 25 R CA -2.328 53.712 56.100 -0.101 0.000 0.867 25 R CB 0.936 31.163 30.300 -0.121 0.000 1.171 25 R HN -0.184 nan 8.270 nan 0.000 0.470 26 P HA 0.064 nan 4.420 nan 0.000 0.265 26 P C -1.032 176.250 177.300 -0.030 0.000 1.193 26 P CA -0.058 63.017 63.100 -0.041 0.000 0.765 26 P CB 0.970 32.639 31.700 -0.052 0.000 0.823 27 A N 4.557 127.399 122.820 0.037 0.000 2.410 27 A HA 0.284 4.595 4.320 -0.015 0.000 0.292 27 A C 0.162 177.730 177.584 -0.028 0.000 1.232 27 A CA -0.157 51.918 52.037 0.065 0.000 0.893 27 A CB -0.849 18.275 19.000 0.206 0.000 1.131 27 A HN 0.494 nan 8.150 nan 0.000 0.530 28 L N 2.626 123.858 121.223 0.015 0.000 2.448 28 L HA 0.392 4.723 4.340 -0.015 0.000 0.258 28 L C 0.607 177.555 176.870 0.130 0.000 1.104 28 L CA -1.133 53.701 54.840 -0.010 0.000 0.800 28 L CB 0.398 42.527 42.059 0.117 0.000 1.241 28 L HN 0.662 nan 8.230 nan 0.000 0.472 29 H N -0.101 119.110 119.070 0.234 0.000 2.544 29 H HA 0.241 4.789 4.556 -0.015 0.000 0.365 29 H C -1.150 174.304 175.328 0.210 0.000 1.268 29 H CA -0.180 55.978 56.048 0.184 0.000 1.400 29 H CB 1.148 30.953 29.762 0.072 0.000 1.538 29 H HN 0.287 nan 8.280 nan 0.000 0.597 30 F N 1.572 121.549 119.950 0.045 0.000 2.496 30 F HA 0.435 4.953 4.527 -0.015 0.000 0.341 30 F C -1.109 174.582 175.800 -0.182 0.000 1.134 30 F CA -0.546 57.300 58.000 -0.257 0.000 0.968 30 F CB 0.319 39.066 39.000 -0.421 0.000 1.205 30 F HN 0.277 nan 8.300 nan 0.000 0.436 31 I N 5.455 125.683 120.570 -0.570 0.000 2.582 31 I HA 0.505 4.667 4.170 -0.015 0.000 0.292 31 I C 0.362 176.195 176.117 -0.473 0.000 1.066 31 I CA -1.265 59.800 61.300 -0.391 0.000 1.053 31 I CB 2.046 39.917 38.000 -0.216 0.000 1.241 31 I HN 0.753 nan 8.210 nan 0.000 0.421 32 A N 4.377 126.997 122.820 -0.332 0.000 2.704 32 A HA -0.072 4.239 4.320 -0.015 0.000 0.299 32 A C 1.341 178.728 177.584 -0.329 0.000 1.507 32 A CA 1.118 53.004 52.037 -0.253 0.000 0.776 32 A CB -1.885 17.011 19.000 -0.173 0.000 1.027 32 A HN 2.076 nan 8.150 nan 0.000 0.475 33 G N -1.786 106.712 108.800 -0.503 0.000 2.148 33 G HA2 -0.065 3.886 3.960 -0.015 0.000 0.254 33 G HA3 -0.065 3.886 3.960 -0.015 0.000 0.254 33 G C -0.204 174.292 174.900 -0.673 0.000 0.981 33 G CA 1.318 46.160 45.100 -0.429 0.000 0.670 33 G HN 2.430 nan 8.290 nan 0.000 0.528 34 E N -1.011 118.504 120.200 -1.142 0.000 2.390 34 E HA 0.670 5.011 4.350 -0.015 0.000 0.277 34 E C -1.071 175.110 176.600 -0.697 0.000 0.939 34 E CA -1.444 54.566 56.400 -0.651 0.000 0.769 34 E CB 1.025 30.581 29.700 -0.240 0.000 1.251 34 E HN 0.042 nan 8.360 nan 0.000 0.450 35 F N 1.430 121.355 119.950 -0.042 0.000 2.438 35 F HA 0.371 4.889 4.527 -0.015 0.000 0.356 35 F C 0.326 176.139 175.800 0.023 0.000 1.099 35 F CA -0.200 57.860 58.000 0.100 0.000 1.185 35 F CB 1.563 40.679 39.000 0.194 0.000 1.115 35 F HN 0.396 nan 8.300 nan 0.000 0.526 36 V N 2.326 122.354 119.914 0.190 0.000 3.078 36 V HA 0.742 4.853 4.120 -0.015 0.000 0.311 36 V C -2.871 173.306 176.094 0.140 0.000 1.138 36 V CA -2.439 59.938 62.300 0.129 0.000 1.007 36 V CB 2.147 34.012 31.823 0.070 0.000 1.045 36 V HN 0.434 nan 8.190 nan 0.000 0.432 37 P HA 0.416 nan 4.420 nan 0.000 0.287 37 P C -0.297 177.118 177.300 0.192 0.000 1.296 37 P CA -0.356 62.780 63.100 0.060 0.000 0.811 37 P CB 1.401 33.123 31.700 0.037 0.000 1.211 38 S N -0.134 115.687 115.700 0.202 0.000 2.585 38 S HA 0.047 4.508 4.470 -0.015 0.000 0.273 38 S C 1.434 176.110 174.600 0.126 0.000 1.339 38 S CA -0.342 58.004 58.200 0.242 0.000 1.028 38 S CB 0.022 63.372 63.200 0.250 0.000 0.906 38 S HN 0.376 nan 8.310 nan 0.000 0.528 39 E N 1.348 121.602 120.200 0.091 0.000 2.160 39 E HA -0.153 4.188 4.350 -0.015 0.000 0.195 39 E C 2.013 178.648 176.600 0.058 0.000 0.991 39 E CA 1.405 57.841 56.400 0.060 0.000 0.810 39 E CB -0.108 29.617 29.700 0.041 0.000 0.742 39 E HN 0.720 nan 8.360 nan 0.000 0.466 40 S N -0.669 115.073 115.700 0.069 0.000 2.481 40 S HA 0.035 4.496 4.470 -0.015 0.000 0.231 40 S C 1.794 176.433 174.600 0.065 0.000 0.996 40 S CA 0.619 58.858 58.200 0.064 0.000 0.942 40 S CB 0.134 63.377 63.200 0.073 0.000 0.768 40 S HN 0.408 nan 8.310 nan 0.000 0.520 41 G N 0.760 109.603 108.800 0.071 0.000 2.179 41 G HA2 -0.271 3.680 3.960 -0.015 0.000 0.260 41 G HA3 -0.271 3.680 3.960 -0.015 0.000 0.260 41 G C -0.143 174.795 174.900 0.064 0.000 0.977 41 G CA 0.322 45.458 45.100 0.059 0.000 0.641 41 G HN 0.633 nan 8.290 nan 0.000 0.533 42 E N 0.782 121.034 120.200 0.087 0.000 2.392 42 E HA 0.520 4.861 4.350 -0.015 0.000 0.259 42 E C 0.790 177.453 176.600 0.106 0.000 1.108 42 E CA 0.690 57.153 56.400 0.104 0.000 0.916 42 E CB 0.689 30.469 29.700 0.134 0.000 0.989 42 E HN 0.532 nan 8.360 nan 0.000 0.432 43 T N -1.269 113.353 114.554 0.113 0.000 2.812 43 T HA 0.668 5.009 4.350 -0.015 0.000 0.294 43 T C -0.991 173.815 174.700 0.177 0.000 1.159 43 T CA -1.020 61.121 62.100 0.068 0.000 1.008 43 T CB 0.808 69.659 68.868 -0.030 0.000 1.289 43 T HN 0.436 nan 8.240 nan 0.000 0.514 44 F N -1.171 118.784 119.950 0.010 0.000 2.588 44 F HA 0.887 5.405 4.527 -0.015 0.000 0.310 44 F C -3.162 172.677 175.800 0.065 0.000 1.082 44 F CA -2.604 55.431 58.000 0.058 0.000 0.929 44 F CB 1.368 40.345 39.000 -0.038 0.000 1.254 44 F HN 0.497 nan 8.300 nan 0.000 0.455 45 P HA 0.311 nan 4.420 nan 0.000 0.282 45 P C -1.260 176.160 177.300 0.199 0.000 1.259 45 P CA -0.450 62.722 63.100 0.120 0.000 0.826 45 P CB 2.074 33.868 31.700 0.156 0.000 1.064 46 S N 1.196 116.977 115.700 0.134 0.000 2.532 46 S HA 0.546 5.007 4.470 -0.015 0.000 0.299 46 S C -0.406 174.293 174.600 0.166 0.000 1.105 46 S CA -0.791 57.498 58.200 0.149 0.000 1.018 46 S CB 0.097 63.249 63.200 -0.080 0.000 1.021 46 S HN 0.252 nan 8.310 nan 0.000 0.483 47 L N 2.639 123.918 121.223 0.094 0.000 2.416 47 L HA 0.524 4.855 4.340 -0.015 0.000 0.262 47 L C 0.029 176.910 176.870 0.019 0.000 1.093 47 L CA -0.888 53.963 54.840 0.018 0.000 0.801 47 L CB 0.620 42.607 42.059 -0.119 0.000 1.191 47 L HN 0.609 nan 8.230 nan 0.000 0.459 48 D N 2.153 122.549 120.400 -0.006 0.000 2.443 48 D HA 0.165 4.796 4.640 -0.015 0.000 0.221 48 D C -1.658 174.590 176.300 -0.087 0.000 1.097 48 D CA -2.293 51.701 54.000 -0.010 0.000 0.865 48 D CB 1.327 42.136 40.800 0.016 0.000 1.034 48 D HN 0.167 nan 8.370 nan 0.000 0.511 49 P HA -0.152 nan 4.420 nan 0.000 0.224 49 P C 0.849 177.985 177.300 -0.273 0.000 1.142 49 P CA 0.632 63.592 63.100 -0.233 0.000 0.778 49 P CB 0.267 31.819 31.700 -0.247 0.000 0.764 50 A N -0.191 122.511 122.820 -0.197 0.000 2.123 50 A HA 0.033 4.344 4.320 -0.015 0.000 0.214 50 A C 1.912 179.519 177.584 0.040 0.000 1.152 50 A CA 1.754 53.711 52.037 -0.134 0.000 0.728 50 A CB -0.822 18.089 19.000 -0.148 0.000 0.814 50 A HN 0.385 nan 8.150 nan 0.000 0.464 51 T N -6.602 107.951 114.554 -0.002 0.000 3.046 51 T HA 0.126 4.467 4.350 -0.015 0.000 0.270 51 T C 0.471 175.157 174.700 -0.022 0.000 0.920 51 T CA 0.519 62.635 62.100 0.027 0.000 0.874 51 T CB -0.128 68.768 68.868 0.047 0.000 1.214 51 T HN 0.234 nan 8.240 nan 0.000 0.536 52 N N 1.600 120.256 118.700 -0.072 0.000 2.741 52 N HA -0.113 4.618 4.740 -0.015 0.000 0.251 52 N C -0.624 174.847 175.510 -0.065 0.000 1.112 52 N CA 1.094 54.078 53.050 -0.109 0.000 0.750 52 N CB -0.687 37.724 38.487 -0.127 0.000 1.119 52 N HN 0.644 nan 8.380 nan 0.000 0.561 53 E N -0.148 120.034 120.200 -0.030 0.000 2.280 53 E HA 0.356 4.697 4.350 -0.015 0.000 0.264 53 E C 0.341 176.944 176.600 0.004 0.000 1.064 53 E CA -0.721 55.674 56.400 -0.008 0.000 0.900 53 E CB 1.420 31.123 29.700 0.005 0.000 1.123 53 E HN -0.088 nan 8.360 nan 0.000 0.418 54 V N 3.003 122.929 119.914 0.019 0.000 2.521 54 V HA -0.083 4.028 4.120 -0.015 0.000 0.286 54 V C 1.385 177.506 176.094 0.045 0.000 1.034 54 V CA 0.260 62.587 62.300 0.045 0.000 1.045 54 V CB 0.625 32.476 31.823 0.048 0.000 0.974 54 V HN 0.549 nan 8.190 nan 0.000 0.480 55 L N 5.020 126.297 121.223 0.090 0.000 2.249 55 L HA 0.533 4.864 4.340 -0.015 0.000 0.207 55 L C 0.892 177.751 176.870 -0.018 0.000 1.090 55 L CA 1.939 56.814 54.840 0.058 0.000 0.802 55 L CB -0.161 41.992 42.059 0.157 0.000 0.947 55 L HN 0.840 nan 8.230 nan 0.000 0.453 56 G N -1.832 107.049 108.800 0.136 0.000 2.320 56 G HA2 0.455 4.406 3.960 -0.015 0.000 0.296 56 G HA3 0.455 4.406 3.960 -0.015 0.000 0.296 56 G C -1.796 173.280 174.900 0.294 0.000 1.306 56 G CA -0.090 45.069 45.100 0.099 0.000 0.836 56 G HN 0.476 nan 8.290 nan 0.000 0.517 57 V N -2.942 117.077 119.914 0.175 0.000 3.001 57 V HA 1.021 5.132 4.120 -0.015 0.000 0.314 57 V C 0.065 176.077 176.094 -0.137 0.000 1.099 57 V CA -0.347 61.933 62.300 -0.033 0.000 0.989 57 V CB 1.342 33.126 31.823 -0.066 0.000 1.040 57 V HN 2.448 nan 8.190 nan 0.000 0.434 58 A N 1.910 124.376 122.820 -0.590 0.000 2.401 58 A HA 0.983 5.295 4.320 -0.015 0.000 0.310 58 A C 0.175 177.456 177.584 -0.504 0.000 1.075 58 A CA -0.464 51.219 52.037 -0.589 0.000 0.746 58 A CB 1.491 19.988 19.000 -0.839 0.000 1.277 58 A HN 2.418 nan 8.150 nan 0.000 0.425 59 A N 1.114 123.763 122.820 -0.285 0.000 2.520 59 A HA 0.424 4.735 4.320 -0.015 0.000 0.245 59 A C 0.618 178.275 177.584 0.122 0.000 1.072 59 A CA 0.043 51.968 52.037 -0.187 0.000 0.761 59 A CB -0.182 18.483 19.000 -0.559 0.000 1.004 59 A HN 0.820 nan 8.150 nan 0.000 0.499 60 R N 3.121 123.776 120.500 0.257 0.000 2.419 60 R HA 0.337 4.668 4.340 -0.015 0.000 0.305 60 R C 0.510 176.973 176.300 0.271 0.000 1.242 60 R CA 0.256 56.550 56.100 0.323 0.000 1.105 60 R CB -0.119 30.348 30.300 0.280 0.000 1.116 60 R HN 0.828 nan 8.270 nan 0.000 0.523 61 G N 1.463 110.451 108.800 0.313 0.000 2.444 61 G HA2 0.463 4.414 3.960 -0.015 0.000 0.268 61 G HA3 0.463 4.414 3.960 -0.015 0.000 0.268 61 G C -0.240 174.673 174.900 0.022 0.000 1.203 61 G CA -0.253 44.909 45.100 0.105 0.000 0.835 61 G HN 0.688 nan 8.290 nan 0.000 0.543 62 G N -0.292 108.503 108.800 -0.008 0.000 3.243 62 G HA2 0.432 4.383 3.960 -0.015 0.000 0.248 62 G HA3 0.432 4.383 3.960 -0.015 0.000 0.248 62 G C 0.567 175.456 174.900 -0.019 0.000 1.267 62 G CA -0.304 44.799 45.100 0.005 0.000 0.906 62 G HN 0.495 nan 8.290 nan 0.000 0.592 63 E N -0.253 119.947 120.200 0.000 0.000 2.130 63 E HA -0.155 4.187 4.350 -0.015 0.000 0.196 63 E C 2.539 179.139 176.600 0.001 0.000 0.998 63 E CA 0.913 57.316 56.400 0.005 0.000 0.806 63 E CB 0.017 29.721 29.700 0.007 0.000 0.738 63 E HN 0.316 nan 8.360 nan 0.000 0.459 64 R N 0.591 121.087 120.500 -0.007 0.000 2.092 64 R HA -0.129 4.202 4.340 -0.015 0.000 0.231 64 R C 2.138 178.412 176.300 -0.043 0.000 1.119 64 R CA 1.199 57.292 56.100 -0.011 0.000 0.970 64 R CB -0.032 30.267 30.300 -0.002 0.000 0.864 64 R HN 0.067 nan 8.270 nan 0.000 0.440 65 E N -0.000 120.148 120.200 -0.085 0.000 2.107 65 E HA -0.102 4.240 4.350 -0.015 0.000 0.191 65 E C 1.962 178.461 176.600 -0.169 0.000 0.982 65 E CA 0.830 57.127 56.400 -0.171 0.000 0.809 65 E CB -0.110 29.371 29.700 -0.364 0.000 0.756 65 E HN 0.034 nan 8.360 nan 0.000 0.459 66 V N 1.269 121.107 119.914 -0.127 0.000 2.427 66 V HA -0.246 3.865 4.120 -0.015 0.000 0.248 66 V C 1.954 177.981 176.094 -0.112 0.000 1.051 66 V CA 1.997 64.230 62.300 -0.112 0.000 1.048 66 V CB -0.487 31.308 31.823 -0.046 0.000 0.666 66 V HN 0.250 nan 8.190 nan 0.000 0.456 67 D N 0.109 120.503 120.400 -0.009 0.000 2.117 67 D HA -0.179 4.453 4.640 -0.015 0.000 0.197 67 D C 2.375 178.638 176.300 -0.063 0.000 0.987 67 D CA 1.470 55.506 54.000 0.061 0.000 0.829 67 D CB -0.084 40.784 40.800 0.114 0.000 0.961 67 D HN 0.315 nan 8.370 nan 0.000 0.460 68 R N -0.073 120.383 120.500 -0.073 0.000 2.081 68 R HA 0.019 4.351 4.340 -0.015 0.000 0.235 68 R C 2.376 178.598 176.300 -0.131 0.000 1.131 68 R CA 1.220 57.268 56.100 -0.087 0.000 0.960 68 R CB -0.310 29.941 30.300 -0.081 0.000 0.856 68 R HN 0.165 nan 8.270 nan 0.000 0.436 69 A N 1.175 123.894 122.820 -0.167 0.000 1.877 69 A HA -0.101 4.210 4.320 -0.015 0.000 0.216 69 A C 2.362 179.820 177.584 -0.210 0.000 1.186 69 A CA 1.673 53.596 52.037 -0.190 0.000 0.620 69 A CB -0.719 18.161 19.000 -0.201 0.000 0.822 69 A HN 0.392 nan 8.150 nan 0.000 0.443 70 A N -0.253 122.383 122.820 -0.308 0.000 1.902 70 A HA -0.145 4.166 4.320 -0.015 0.000 0.217 70 A C 2.114 179.556 177.584 -0.237 0.000 1.181 70 A CA 1.781 53.576 52.037 -0.403 0.000 0.623 70 A CB -0.419 17.987 19.000 -0.990 0.000 0.818 70 A HN 0.538 nan 8.150 nan 0.000 0.443 71 K N -0.302 119.989 120.400 -0.182 0.000 2.097 71 K HA -0.039 4.272 4.320 -0.015 0.000 0.206 71 K C 2.313 178.916 176.600 0.006 0.000 1.049 71 K CA 1.025 57.291 56.287 -0.034 0.000 0.933 71 K CB -0.308 32.183 32.500 -0.015 0.000 0.717 71 K HN 0.443 nan 8.250 nan 0.000 0.442 72 A N 1.635 124.422 122.820 -0.055 0.000 1.877 72 A HA -0.138 4.173 4.320 -0.015 0.000 0.216 72 A C 2.395 179.961 177.584 -0.030 0.000 1.186 72 A CA 1.917 53.922 52.037 -0.053 0.000 0.620 72 A CB -0.731 18.206 19.000 -0.105 0.000 0.822 72 A HN 0.331 nan 8.150 nan 0.000 0.443 73 A N -0.931 121.860 122.820 -0.048 0.000 1.902 73 A HA -0.175 4.136 4.320 -0.015 0.000 0.217 73 A C 2.032 179.656 177.584 0.067 0.000 1.181 73 A CA 2.163 54.190 52.037 -0.017 0.000 0.623 73 A CB -0.916 18.046 19.000 -0.063 0.000 0.818 73 A HN 0.797 nan 8.150 nan 0.000 0.443 74 H N -0.408 118.646 119.070 -0.026 0.000 2.321 74 H HA -0.114 4.433 4.556 -0.015 0.000 0.300 74 H C 2.082 177.472 175.328 0.104 0.000 1.087 74 H CA 1.929 57.990 56.048 0.021 0.000 1.319 74 H CB -0.046 29.702 29.762 -0.023 0.000 1.379 74 H HN 0.447 nan 8.280 nan 0.000 0.501 75 E N 0.349 120.561 120.200 0.021 0.000 2.110 75 E HA -0.117 4.224 4.350 -0.015 0.000 0.193 75 E C 2.095 178.693 176.600 -0.003 0.000 0.988 75 E CA 1.026 57.414 56.400 -0.019 0.000 0.804 75 E CB -0.268 29.455 29.700 0.039 0.000 0.745 75 E HN 0.613 nan 8.360 nan 0.000 0.458 76 A N 0.031 122.872 122.820 0.035 0.000 2.072 76 A HA -0.046 4.265 4.320 -0.015 0.000 0.216 76 A C 1.867 179.533 177.584 0.136 0.000 1.156 76 A CA 0.293 52.366 52.037 0.060 0.000 0.701 76 A CB -0.667 18.345 19.000 0.020 0.000 0.816 76 A HN 0.343 nan 8.150 nan 0.000 0.458 77 F N 1.215 121.163 119.950 -0.004 0.000 2.091 77 F HA -0.292 4.225 4.527 -0.017 0.000 0.299 77 F C 2.248 178.082 175.800 0.058 0.000 1.103 77 F CA 2.434 60.464 58.000 0.050 0.000 1.228 77 F CB -0.452 38.535 39.000 -0.022 0.000 0.984 77 F HN 0.257 nan 8.300 nan 0.000 0.477 78 Q N 0.208 119.944 119.800 -0.106 0.000 2.061 78 Q HA -0.186 4.146 4.340 -0.015 0.000 0.204 78 Q C 2.397 178.303 176.000 -0.155 0.000 0.984 78 Q CA 2.231 57.924 55.803 -0.184 0.000 0.846 78 Q CB -0.384 28.313 28.738 -0.067 0.000 0.902 78 Q HN 0.403 nan 8.270 nan 0.000 0.421 79 R N -0.946 119.528 120.500 -0.043 0.000 2.062 79 R HA -0.095 4.236 4.340 -0.015 0.000 0.229 79 R C 2.123 178.449 176.300 0.044 0.000 1.128 79 R CA 1.212 57.317 56.100 0.008 0.000 0.960 79 R CB -0.533 29.805 30.300 0.063 0.000 0.855 79 R HN 0.461 nan 8.270 nan 0.000 0.432 80 W N 1.981 123.207 121.300 -0.123 0.000 2.358 80 W HA -0.198 4.454 4.660 -0.013 0.000 0.303 80 W C 1.976 178.407 176.519 -0.146 0.000 1.208 80 W CA 1.865 59.151 57.345 -0.098 0.000 1.274 80 W CB -0.119 29.311 29.460 -0.050 0.000 1.138 80 W HN 0.140 nan 8.180 nan 0.000 0.515 81 S N 0.635 116.150 115.700 -0.307 0.000 2.447 81 S HA -0.114 4.347 4.470 -0.015 0.000 0.233 81 S C 1.586 175.986 174.600 -0.334 0.000 1.006 81 S CA 0.830 58.764 58.200 -0.444 0.000 0.957 81 S CB -0.492 62.236 63.200 -0.787 0.000 0.773 81 S HN 0.350 nan 8.310 nan 0.000 0.507 82 R N 0.738 121.078 120.500 -0.266 0.000 2.312 82 R HA 0.201 4.532 4.340 -0.015 0.000 0.205 82 R C 0.030 176.227 176.300 -0.171 0.000 0.904 82 R CA 0.136 56.127 56.100 -0.183 0.000 1.052 82 R CB -0.052 30.170 30.300 -0.129 0.000 1.014 82 R HN 0.293 nan 8.270 nan 0.000 0.503 83 T N 2.181 116.592 114.554 -0.237 0.000 2.932 83 T HA 0.035 4.376 4.350 -0.015 0.000 0.312 83 T C 0.279 174.845 174.700 -0.223 0.000 1.071 83 T CA 0.278 62.246 62.100 -0.220 0.000 1.128 83 T CB 0.781 69.438 68.868 -0.352 0.000 0.984 83 T HN 0.041 nan 8.240 nan 0.000 0.549 84 K N 1.956 122.270 120.400 -0.143 0.000 2.451 84 K HA 0.219 4.530 4.320 -0.015 0.000 0.280 84 K C 1.448 177.962 176.600 -0.143 0.000 1.020 84 K CA -0.272 55.942 56.287 -0.121 0.000 1.008 84 K CB 0.484 32.935 32.500 -0.081 0.000 0.917 84 K HN 0.673 nan 8.250 nan 0.000 0.478 85 A N 4.107 126.850 122.820 -0.129 0.000 1.948 85 A HA -0.255 4.056 4.320 -0.015 0.000 0.220 85 A C 2.109 179.644 177.584 -0.082 0.000 1.177 85 A CA 1.828 53.798 52.037 -0.111 0.000 0.636 85 A CB -0.329 18.619 19.000 -0.086 0.000 0.815 85 A HN 0.873 nan 8.150 nan 0.000 0.449 86 K N -0.626 119.726 120.400 -0.079 0.000 2.097 86 K HA -0.224 4.087 4.320 -0.015 0.000 0.206 86 K C 2.021 178.590 176.600 -0.052 0.000 1.049 86 K CA 1.752 58.002 56.287 -0.062 0.000 0.933 86 K CB -0.090 32.371 32.500 -0.064 0.000 0.717 86 K HN 0.457 nan 8.250 nan 0.000 0.442 87 E N 0.735 120.898 120.200 -0.061 0.000 2.107 87 E HA -0.103 4.238 4.350 -0.015 0.000 0.191 87 E C 1.805 178.426 176.600 0.035 0.000 0.982 87 E CA 1.239 57.606 56.400 -0.055 0.000 0.809 87 E CB 0.106 29.785 29.700 -0.035 0.000 0.756 87 E HN 0.219 nan 8.360 nan 0.000 0.459 88 R N 0.306 120.812 120.500 0.011 0.000 2.092 88 R HA -0.097 4.234 4.340 -0.015 0.000 0.231 88 R C 2.433 178.850 176.300 0.195 0.000 1.119 88 R CA 1.473 57.636 56.100 0.104 0.000 0.970 88 R CB -0.348 29.839 30.300 -0.188 0.000 0.864 88 R HN 0.148 nan 8.270 nan 0.000 0.440 89 K N 1.343 121.795 120.400 0.086 0.000 2.032 89 K HA -0.214 4.097 4.320 -0.015 0.000 0.209 89 K C 2.217 178.877 176.600 0.101 0.000 1.048 89 K CA 1.504 57.847 56.287 0.093 0.000 0.927 89 K CB -0.099 32.422 32.500 0.036 0.000 0.712 89 K HN 0.008 nan 8.250 nan 0.000 0.441 90 R N -0.503 120.019 120.500 0.037 0.000 2.091 90 R HA -0.177 4.154 4.340 -0.015 0.000 0.238 90 R C 2.099 178.410 176.300 0.019 0.000 1.136 90 R CA 1.831 57.917 56.100 -0.023 0.000 0.959 90 R CB -0.384 29.833 30.300 -0.140 0.000 0.856 90 R HN 0.356 nan 8.270 nan 0.000 0.437 91 Y N 0.191 120.556 120.300 0.108 0.000 2.181 91 Y HA -0.235 4.306 4.550 -0.016 0.000 0.288 91 Y C 2.163 178.121 175.900 0.096 0.000 1.146 91 Y CA 0.861 59.034 58.100 0.122 0.000 1.164 91 Y CB -0.051 38.553 38.460 0.241 0.000 0.982 91 Y HN 0.060 nan 8.280 nan 0.000 0.515 92 L N -0.473 120.945 121.223 0.326 0.000 2.046 92 L HA -0.240 4.091 4.340 -0.015 0.000 0.208 92 L C 2.172 179.168 176.870 0.210 0.000 1.077 92 L CA 1.562 56.585 54.840 0.305 0.000 0.747 92 L CB -0.860 41.416 42.059 0.362 0.000 0.896 92 L HN 0.251 nan 8.230 nan 0.000 0.432 93 L N -1.292 120.027 121.223 0.161 0.000 2.093 93 L HA -0.201 4.130 4.340 -0.015 0.000 0.208 93 L C 2.723 179.634 176.870 0.069 0.000 1.085 93 L CA 0.812 55.721 54.840 0.114 0.000 0.755 93 L CB -0.392 41.715 42.059 0.080 0.000 0.904 93 L HN 0.222 nan 8.230 nan 0.000 0.435 94 R N 0.937 121.470 120.500 0.056 0.000 2.092 94 R HA -0.093 4.238 4.340 -0.015 0.000 0.231 94 R C 2.015 178.304 176.300 -0.017 0.000 1.119 94 R CA 1.518 57.634 56.100 0.026 0.000 0.970 94 R CB -0.529 29.797 30.300 0.043 0.000 0.864 94 R HN 0.266 nan 8.270 nan 0.000 0.440 95 I N 0.242 120.767 120.570 -0.075 0.000 2.252 95 I HA -0.199 3.962 4.170 -0.015 0.000 0.245 95 I C 2.247 178.225 176.117 -0.232 0.000 1.102 95 I CA 1.265 62.400 61.300 -0.274 0.000 1.385 95 I CB -0.414 37.191 38.000 -0.659 0.000 1.064 95 I HN 0.286 nan 8.210 nan 0.000 0.414 96 A N 0.342 123.113 122.820 -0.082 0.000 1.902 96 A HA -0.280 4.031 4.320 -0.015 0.000 0.217 96 A C 2.311 179.918 177.584 0.038 0.000 1.181 96 A CA 2.039 54.112 52.037 0.059 0.000 0.623 96 A CB -0.650 18.455 19.000 0.175 0.000 0.818 96 A HN 0.525 nan 8.150 nan 0.000 0.443 97 E N -0.128 120.085 120.200 0.022 0.000 2.077 97 E HA -0.150 4.191 4.350 -0.015 0.000 0.193 97 E C 1.870 178.470 176.600 -0.000 0.000 0.989 97 E CA 1.112 57.521 56.400 0.015 0.000 0.800 97 E CB -0.215 29.492 29.700 0.011 0.000 0.746 97 E HN 0.620 nan 8.360 nan 0.000 0.452 98 L N 0.614 121.835 121.223 -0.004 0.000 2.217 98 L HA -0.100 4.231 4.340 -0.015 0.000 0.211 98 L C 2.437 179.362 176.870 0.092 0.000 1.107 98 L CA 0.476 55.336 54.840 0.033 0.000 0.783 98 L CB -0.191 41.898 42.059 0.050 0.000 0.919 98 L HN 0.261 nan 8.230 nan 0.000 0.442 99 I N -0.220 120.372 120.570 0.036 0.000 2.252 99 I HA -0.254 3.908 4.170 -0.015 0.000 0.245 99 I C 2.343 178.505 176.117 0.075 0.000 1.102 99 I CA 1.275 62.613 61.300 0.063 0.000 1.385 99 I CB -0.110 37.919 38.000 0.047 0.000 1.064 99 I HN 0.268 nan 8.210 nan 0.000 0.414 100 E N 0.661 120.889 120.200 0.047 0.000 2.072 100 E HA -0.259 4.082 4.350 -0.015 0.000 0.191 100 E C 2.130 178.727 176.600 -0.004 0.000 0.985 100 E CA 0.978 57.397 56.400 0.031 0.000 0.801 100 E CB -0.035 29.681 29.700 0.027 0.000 0.750 100 E HN 0.305 nan 8.360 nan 0.000 0.452 101 K N 0.311 120.678 120.400 -0.056 0.000 2.097 101 K HA -0.142 4.169 4.320 -0.015 0.000 0.206 101 K C 1.090 177.548 176.600 -0.237 0.000 1.049 101 K CA 1.089 57.272 56.287 -0.174 0.000 0.933 101 K CB 0.104 32.435 32.500 -0.282 0.000 0.717 101 K HN 0.231 nan 8.250 nan 0.000 0.442 102 H N -0.769 118.299 119.070 -0.004 0.000 2.507 102 H HA 0.205 4.752 4.556 -0.015 0.000 0.294 102 H C 1.225 176.557 175.328 0.007 0.000 1.064 102 H CA 0.388 56.434 56.048 -0.004 0.000 1.138 102 H CB 0.685 30.439 29.762 -0.012 0.000 1.515 102 H HN 0.266 nan 8.280 nan 0.000 0.547 103 A N 0.915 123.787 122.820 0.087 0.000 1.908 103 A HA -0.194 4.117 4.320 -0.015 0.000 0.218 103 A C 1.967 179.590 177.584 0.065 0.000 1.181 103 A CA 1.742 53.823 52.037 0.072 0.000 0.627 103 A CB -0.049 18.980 19.000 0.050 0.000 0.818 103 A HN 0.232 nan 8.150 nan 0.000 0.445 104 D N -0.307 120.124 120.400 0.052 0.000 2.097 104 D HA -0.140 4.491 4.640 -0.015 0.000 0.195 104 D C 1.950 178.278 176.300 0.046 0.000 0.989 104 D CA 1.600 55.627 54.000 0.044 0.000 0.827 104 D CB -0.486 40.333 40.800 0.032 0.000 0.966 104 D HN 0.664 nan 8.370 nan 0.000 0.456 105 E N 0.278 120.512 120.200 0.057 0.000 2.058 105 E HA -0.136 4.206 4.350 -0.015 0.000 0.194 105 E C 2.413 179.039 176.600 0.042 0.000 0.997 105 E CA 0.537 56.963 56.400 0.043 0.000 0.801 105 E CB -0.145 29.592 29.700 0.061 0.000 0.746 105 E HN 0.235 nan 8.360 nan 0.000 0.450 106 L N 0.545 121.806 121.223 0.063 0.000 2.046 106 L HA -0.222 4.110 4.340 -0.015 0.000 0.208 106 L C 2.588 179.500 176.870 0.070 0.000 1.077 106 L CA 1.034 55.914 54.840 0.068 0.000 0.747 106 L CB -0.512 41.596 42.059 0.081 0.000 0.896 106 L HN 0.172 nan 8.230 nan 0.000 0.432 107 A N -0.244 122.614 122.820 0.064 0.000 1.883 107 A HA -0.178 4.133 4.320 -0.015 0.000 0.217 107 A C 2.331 179.950 177.584 0.059 0.000 1.186 107 A CA 2.031 54.105 52.037 0.061 0.000 0.624 107 A CB -0.940 18.093 19.000 0.055 0.000 0.822 107 A HN 0.190 nan 8.150 nan 0.000 0.444 108 V N -0.257 119.685 119.914 0.046 0.000 2.287 108 V HA -0.351 3.760 4.120 -0.015 0.000 0.248 108 V C 2.637 178.758 176.094 0.046 0.000 1.053 108 V CA 2.361 64.683 62.300 0.038 0.000 1.027 108 V CB -0.724 31.101 31.823 0.005 0.000 0.646 108 V HN 0.584 nan 8.190 nan 0.000 0.447 109 M N -0.611 119.017 119.600 0.046 0.000 2.080 109 M HA -0.250 4.221 4.480 -0.015 0.000 0.260 109 M C 2.320 178.693 176.300 0.122 0.000 1.068 109 M CA 2.234 57.579 55.300 0.075 0.000 1.109 109 M CB -0.358 32.294 32.600 0.086 0.000 1.342 109 M HN 0.309 nan 8.290 nan 0.000 0.405 110 E N -0.259 120.009 120.200 0.112 0.000 2.051 110 E HA -0.173 4.168 4.350 -0.015 0.000 0.192 110 E C 1.922 178.581 176.600 0.099 0.000 0.991 110 E CA 1.673 58.145 56.400 0.120 0.000 0.799 110 E CB -0.226 29.536 29.700 0.103 0.000 0.748 110 E HN 0.528 nan 8.360 nan 0.000 0.449 111 C N -0.165 119.180 119.300 0.076 0.000 2.413 111 C HA -0.098 4.354 4.460 -0.015 0.000 0.277 111 C C 2.603 177.620 174.990 0.045 0.000 1.228 111 C CA 0.726 59.778 59.018 0.056 0.000 1.731 111 C CB -1.096 26.686 27.740 0.070 0.000 2.042 111 C HN 0.443 nan 8.230 nan 0.000 0.468 112 L N 0.326 121.590 121.223 0.069 0.000 2.093 112 L HA -0.113 4.218 4.340 -0.015 0.000 0.208 112 L C 2.282 179.203 176.870 0.085 0.000 1.085 112 L CA 1.655 56.533 54.840 0.064 0.000 0.755 112 L CB -0.652 41.444 42.059 0.063 0.000 0.904 112 L HN 0.340 nan 8.230 nan 0.000 0.435 113 D N -0.205 120.284 120.400 0.147 0.000 2.183 113 D HA -0.049 4.583 4.640 -0.015 0.000 0.205 113 D C 1.841 178.227 176.300 0.142 0.000 0.962 113 D CA 1.194 55.319 54.000 0.208 0.000 0.849 113 D CB 0.350 41.355 40.800 0.342 0.000 0.978 113 D HN 0.189 nan 8.370 nan 0.000 0.488 114 A N -1.156 121.745 122.820 0.135 0.000 2.343 114 A HA 0.523 4.834 4.320 -0.015 0.000 0.223 114 A C 1.708 179.343 177.584 0.085 0.000 1.214 114 A CA 0.829 52.958 52.037 0.153 0.000 0.900 114 A CB 0.019 19.154 19.000 0.225 0.000 0.942 114 A HN 0.316 nan 8.150 nan 0.000 0.507 115 G N -0.732 108.078 108.800 0.017 0.000 2.155 115 G HA2 -0.247 3.704 3.960 -0.015 0.000 0.257 115 G HA3 -0.247 3.704 3.960 -0.015 0.000 0.257 115 G C 0.080 174.966 174.900 -0.024 0.000 0.983 115 G CA 0.420 45.489 45.100 -0.052 0.000 0.676 115 G HN 0.481 nan 8.290 nan 0.000 0.528 116 Q N 0.119 119.925 119.800 0.010 0.000 2.293 116 Q HA 0.485 4.817 4.340 -0.015 0.000 0.251 116 Q C 1.029 177.008 176.000 -0.034 0.000 0.930 116 Q CA 0.047 55.832 55.803 -0.030 0.000 0.893 116 Q CB 1.804 30.509 28.738 -0.055 0.000 1.215 116 Q HN 0.951 nan 8.270 nan 0.000 0.425 117 V N 0.567 120.451 119.914 -0.050 0.000 2.881 117 V HA 0.046 4.157 4.120 -0.015 0.000 0.303 117 V C 1.275 177.370 176.094 0.001 0.000 1.070 117 V CA -0.512 61.785 62.300 -0.006 0.000 1.074 117 V CB 0.465 32.289 31.823 0.002 0.000 1.012 117 V HN 0.801 nan 8.190 nan 0.000 0.482 118 L N 3.027 124.278 121.223 0.046 0.000 2.079 118 L HA -0.074 4.257 4.340 -0.015 0.000 0.210 118 L C 2.747 179.650 176.870 0.055 0.000 1.081 118 L CA 1.850 56.722 54.840 0.055 0.000 0.752 118 L CB -0.841 41.264 42.059 0.077 0.000 0.896 118 L HN 0.835 nan 8.230 nan 0.000 0.433 119 R N -0.969 119.565 120.500 0.056 0.000 2.170 119 R HA -0.159 4.172 4.340 -0.015 0.000 0.242 119 R C 1.837 178.212 176.300 0.126 0.000 1.145 119 R CA 1.343 57.491 56.100 0.081 0.000 0.984 119 R CB -0.187 30.154 30.300 0.068 0.000 0.869 119 R HN 0.394 nan 8.270 nan 0.000 0.455 120 I N -0.795 119.807 120.570 0.053 0.000 2.729 120 I HA -0.098 4.063 4.170 -0.015 0.000 0.256 120 I C 2.252 178.392 176.117 0.039 0.000 1.115 120 I CA 0.675 61.999 61.300 0.040 0.000 1.446 120 I CB -0.835 36.978 38.000 -0.312 0.000 1.176 120 I HN -0.119 nan 8.210 nan 0.000 0.446 121 V N 1.727 121.631 119.914 -0.017 0.000 2.392 121 V HA -0.248 3.863 4.120 -0.015 0.000 0.249 121 V C 2.742 178.864 176.094 0.048 0.000 1.059 121 V CA 1.516 63.822 62.300 0.010 0.000 1.051 121 V CB -0.767 31.068 31.823 0.020 0.000 0.658 121 V HN 0.336 nan 8.190 nan 0.000 0.455 122 R N 0.485 121.019 120.500 0.057 0.000 2.096 122 R HA -0.161 4.171 4.340 -0.015 0.000 0.240 122 R C 2.385 178.707 176.300 0.037 0.000 1.139 122 R CA 1.843 57.973 56.100 0.051 0.000 0.952 122 R CB -1.265 29.066 30.300 0.053 0.000 0.854 122 R HN 0.558 nan 8.270 nan 0.000 0.436 123 A N 0.961 123.802 122.820 0.034 0.000 1.969 123 A HA -0.156 4.155 4.320 -0.015 0.000 0.218 123 A C 2.168 179.743 177.584 -0.014 0.000 1.169 123 A CA 1.078 53.082 52.037 -0.056 0.000 0.635 123 A CB -0.285 18.564 19.000 -0.251 0.000 0.810 123 A HN 0.383 nan 8.150 nan 0.000 0.445 124 Q N -0.507 119.330 119.800 0.062 0.000 2.046 124 Q HA -0.102 4.229 4.340 -0.015 0.000 0.200 124 Q C 2.121 178.171 176.000 0.083 0.000 0.975 124 Q CA 1.634 57.492 55.803 0.093 0.000 0.836 124 Q CB -0.318 28.483 28.738 0.106 0.000 0.896 124 Q HN 0.482 nan 8.270 nan 0.000 0.428 125 V N 0.982 120.942 119.914 0.076 0.000 2.343 125 V HA -0.265 3.847 4.120 -0.015 0.000 0.247 125 V C 2.242 178.385 176.094 0.082 0.000 1.051 125 V CA 1.792 64.144 62.300 0.086 0.000 1.036 125 V CB -0.933 30.936 31.823 0.077 0.000 0.654 125 V HN 0.391 nan 8.190 nan 0.000 0.451 126 A N 0.481 123.333 122.820 0.054 0.000 1.933 126 A HA -0.237 4.075 4.320 -0.015 0.000 0.218 126 A C 2.300 179.916 177.584 0.054 0.000 1.175 126 A CA 2.015 54.080 52.037 0.046 0.000 0.628 126 A CB -0.497 18.510 19.000 0.012 0.000 0.814 126 A HN 0.471 nan 8.150 nan 0.000 0.444 127 R N 0.352 120.872 120.500 0.034 0.000 2.115 127 R HA 0.036 4.367 4.340 -0.015 0.000 0.230 127 R C 2.023 178.382 176.300 0.097 0.000 1.111 127 R CA 1.819 57.934 56.100 0.026 0.000 0.976 127 R CB -0.864 29.425 30.300 -0.019 0.000 0.870 127 R HN 0.362 nan 8.270 nan 0.000 0.445 128 A N 0.328 123.231 122.820 0.137 0.000 1.877 128 A HA -0.009 4.302 4.320 -0.015 0.000 0.216 128 A C 2.391 180.165 177.584 0.317 0.000 1.186 128 A CA 1.745 53.913 52.037 0.218 0.000 0.620 128 A CB -1.087 18.039 19.000 0.211 0.000 0.822 128 A HN 0.480 nan 8.150 nan 0.000 0.443 129 A N -0.355 122.614 122.820 0.247 0.000 1.898 129 A HA -0.164 4.147 4.320 -0.015 0.000 0.216 129 A C 2.035 179.789 177.584 0.284 0.000 1.181 129 A CA 1.771 53.968 52.037 0.267 0.000 0.620 129 A CB -0.573 18.521 19.000 0.157 0.000 0.819 129 A HN 0.682 nan 8.150 nan 0.000 0.442 130 E N 0.096 120.417 120.200 0.201 0.000 2.118 130 E HA -0.247 4.094 4.350 -0.015 0.000 0.195 130 E C 1.601 178.350 176.600 0.249 0.000 0.992 130 E CA 1.358 57.870 56.400 0.186 0.000 0.804 130 E CB -0.178 29.580 29.700 0.097 0.000 0.741 130 E HN 0.556 nan 8.360 nan 0.000 0.458 131 N N -0.046 118.802 118.700 0.246 0.000 2.104 131 N HA -0.166 4.565 4.740 -0.015 0.000 0.190 131 N C 1.583 177.242 175.510 0.249 0.000 1.024 131 N CA 1.197 54.421 53.050 0.289 0.000 0.853 131 N CB -0.455 38.173 38.487 0.235 0.000 1.008 131 N HN 0.233 nan 8.380 nan 0.000 0.424 132 F N 1.131 121.241 119.950 0.266 0.000 2.163 132 F HA 0.021 4.540 4.527 -0.013 0.000 0.297 132 F C 2.407 178.334 175.800 0.212 0.000 1.094 132 F CA 0.890 59.018 58.000 0.214 0.000 1.290 132 F CB -0.399 38.681 39.000 0.134 0.000 1.017 132 F HN 0.002 nan 8.300 nan 0.000 0.483 133 A N -0.311 122.732 122.820 0.372 0.000 1.933 133 A HA -0.205 4.106 4.320 -0.015 0.000 0.218 133 A C 2.024 179.767 177.584 0.266 0.000 1.175 133 A CA 1.332 53.531 52.037 0.271 0.000 0.628 133 A CB -1.237 17.896 19.000 0.222 0.000 0.814 133 A HN 0.401 nan 8.150 nan 0.000 0.444 134 F N -0.617 119.406 119.950 0.123 0.000 2.051 134 F HA -0.160 4.357 4.527 -0.017 0.000 0.296 134 F C 2.082 177.927 175.800 0.075 0.000 1.122 134 F CA 1.709 59.740 58.000 0.051 0.000 1.201 134 F CB -0.620 38.336 39.000 -0.073 0.000 0.978 134 F HN 0.290 nan 8.300 nan 0.000 0.472 135 Y N 0.115 120.457 120.300 0.068 0.000 2.497 135 Y HA -0.019 4.521 4.550 -0.017 0.000 0.292 135 Y C 2.471 178.382 175.900 0.018 0.000 1.137 135 Y CA 0.642 58.681 58.100 -0.102 0.000 1.285 135 Y CB -0.761 37.540 38.460 -0.264 0.000 0.991 135 Y HN 0.208 nan 8.280 nan 0.000 0.556 136 A N 0.138 123.076 122.820 0.196 0.000 1.972 136 A HA -0.167 4.145 4.320 -0.015 0.000 0.219 136 A C 1.931 179.584 177.584 0.115 0.000 1.169 136 A CA 1.579 53.715 52.037 0.165 0.000 0.635 136 A CB -0.262 18.841 19.000 0.170 0.000 0.810 136 A HN 0.279 nan 8.150 nan 0.000 0.446 137 E N -1.393 118.852 120.200 0.076 0.000 2.481 137 E HA -0.048 4.294 4.350 -0.015 0.000 0.195 137 E C 0.833 177.409 176.600 -0.039 0.000 1.047 137 E CA 0.618 57.005 56.400 -0.021 0.000 0.867 137 E CB -0.229 29.392 29.700 -0.132 0.000 0.858 137 E HN 0.848 nan 8.360 nan 0.000 0.513 138 Y N 0.079 120.408 120.300 0.047 0.000 2.497 138 Y HA 0.223 4.758 4.550 -0.025 0.000 0.265 138 Y C 2.228 178.299 175.900 0.285 0.000 1.111 138 Y CA 0.313 58.541 58.100 0.214 0.000 1.288 138 Y CB -0.175 38.451 38.460 0.278 0.000 1.082 138 Y HN 0.003 nan 8.280 nan 0.000 0.536 139 A N 0.636 123.639 122.820 0.304 0.000 1.892 139 A HA -0.270 4.041 4.320 -0.015 0.000 0.218 139 A C 1.911 179.548 177.584 0.088 0.000 1.188 139 A CA 2.178 54.340 52.037 0.208 0.000 0.631 139 A CB -0.572 18.485 19.000 0.095 0.000 0.822 139 A HN 0.510 nan 8.150 nan 0.000 0.447 140 E N -1.317 118.850 120.200 -0.056 0.000 2.478 140 E HA -0.091 4.250 4.350 -0.015 0.000 0.198 140 E C 0.781 177.160 176.600 -0.369 0.000 1.046 140 E CA 0.514 56.772 56.400 -0.236 0.000 0.870 140 E CB -0.062 29.432 29.700 -0.342 0.000 0.818 140 E HN 0.751 nan 8.360 nan 0.000 0.527 141 H N -1.507 117.585 119.070 0.036 0.000 2.755 141 H HA 0.288 4.841 4.556 -0.005 0.000 0.273 141 H C 1.685 177.033 175.328 0.033 0.000 1.055 141 H CA 0.456 56.513 56.048 0.015 0.000 1.191 141 H CB 0.641 30.391 29.762 -0.020 0.000 1.536 141 H HN 0.117 nan 8.280 nan 0.000 0.529 142 A N 1.008 123.914 122.820 0.143 0.000 2.076 142 A HA -0.151 4.160 4.320 -0.015 0.000 0.220 142 A C 2.150 179.730 177.584 -0.007 0.000 1.160 142 A CA 1.305 53.377 52.037 0.059 0.000 0.653 142 A CB -0.404 18.702 19.000 0.176 0.000 0.801 142 A HN 0.252 nan 8.150 nan 0.000 0.455 143 M N -0.568 119.044 119.600 0.019 0.000 2.382 143 M HA 0.106 4.577 4.480 -0.015 0.000 0.247 143 M C -0.258 176.062 176.300 0.033 0.000 1.104 143 M CA 0.022 55.333 55.300 0.018 0.000 1.030 143 M CB 0.231 32.842 32.600 0.018 0.000 1.424 143 M HN 0.282 nan 8.290 nan 0.000 0.486 144 E N 1.635 121.859 120.200 0.040 0.000 2.384 144 E HA 0.054 4.395 4.350 -0.015 0.000 0.266 144 E C -0.392 176.232 176.600 0.039 0.000 1.012 144 E CA 0.272 56.700 56.400 0.047 0.000 0.901 144 E CB 0.793 30.532 29.700 0.066 0.000 0.967 144 E HN 0.094 nan 8.360 nan 0.000 0.435 145 D N 1.112 121.542 120.400 0.050 0.000 4.591 145 D HA 0.316 4.947 4.640 -0.015 0.000 0.282 145 D C -0.808 175.510 176.300 0.031 0.000 1.735 145 D CA -0.378 53.653 54.000 0.052 0.000 1.015 145 D CB 0.873 41.727 40.800 0.091 0.000 1.533 145 D HN 0.279 nan 8.370 nan 0.000 0.666 146 R N -1.010 119.521 120.500 0.051 0.000 2.930 146 R HA 0.742 5.073 4.340 -0.015 0.000 0.257 146 R C -0.913 175.342 176.300 -0.075 0.000 1.107 146 R CA -0.812 55.231 56.100 -0.096 0.000 0.999 146 R CB 1.792 31.911 30.300 -0.302 0.000 1.209 146 R HN 0.417 nan 8.270 nan 0.000 0.486 147 T N -1.540 112.852 114.554 -0.270 0.000 2.863 147 T HA 0.617 4.958 4.350 -0.015 0.000 0.285 147 T C -0.658 173.827 174.700 -0.359 0.000 1.009 147 T CA -0.631 61.417 62.100 -0.088 0.000 0.989 147 T CB 0.829 69.691 68.868 -0.009 0.000 1.004 147 T HN 0.373 nan 8.240 nan 0.000 0.455 148 F N 3.026 123.078 119.950 0.169 0.000 2.622 148 F HA 0.363 4.887 4.527 -0.004 0.000 0.338 148 F C -2.350 173.574 175.800 0.207 0.000 1.334 148 F CA -2.111 55.963 58.000 0.124 0.000 1.179 148 F CB 1.572 40.596 39.000 0.039 0.000 1.471 148 F HN 0.377 nan 8.300 nan 0.000 0.576 149 P HA 0.183 nan 4.420 nan 0.000 0.279 149 P C -0.475 176.983 177.300 0.263 0.000 1.239 149 P CA -0.155 63.115 63.100 0.283 0.000 0.789 149 P CB 2.439 34.243 31.700 0.173 0.000 0.933 150 V N 4.266 124.375 119.914 0.325 0.000 2.275 150 V HA 0.148 4.259 4.120 -0.015 0.000 0.272 150 V C 0.498 176.731 176.094 0.230 0.000 1.028 150 V CA -0.060 62.400 62.300 0.266 0.000 0.810 150 V CB -0.090 31.925 31.823 0.319 0.000 1.043 150 V HN 0.712 nan 8.190 nan 0.000 0.453 151 D N 3.546 124.038 120.400 0.154 0.000 3.452 151 D HA -0.280 4.351 4.640 -0.015 0.000 0.164 151 D C 1.003 177.370 176.300 0.113 0.000 1.074 151 D CA 1.389 55.459 54.000 0.117 0.000 1.069 151 D CB -0.091 40.777 40.800 0.113 0.000 0.527 151 D HN 0.604 nan 8.370 nan 0.000 0.558 152 R N 0.615 121.170 120.500 0.093 0.000 2.586 152 R HA 0.159 4.490 4.340 -0.015 0.000 0.336 152 R C 0.281 176.607 176.300 0.043 0.000 1.060 152 R CA -0.075 56.062 56.100 0.061 0.000 1.079 152 R CB 0.457 30.779 30.300 0.035 0.000 1.317 152 R HN 0.263 nan 8.270 nan 0.000 0.568 153 D N -0.759 119.699 120.400 0.097 0.000 2.431 153 D HA 0.033 4.665 4.640 -0.015 0.000 0.227 153 D C -0.074 176.135 176.300 -0.152 0.000 1.030 153 D CA 0.845 54.858 54.000 0.022 0.000 0.897 153 D CB 0.481 41.400 40.800 0.198 0.000 1.058 153 D HN 0.021 nan 8.370 nan 0.000 0.500 154 W N 0.372 121.716 121.300 0.074 0.000 3.107 154 W HA 0.521 5.171 4.660 -0.017 0.000 0.331 154 W C -1.246 175.329 176.519 0.094 0.000 1.204 154 W CA -0.862 56.514 57.345 0.052 0.000 1.184 154 W CB 1.362 30.886 29.460 0.106 0.000 1.421 154 W HN -0.335 nan 8.180 nan 0.000 0.544 155 L N 2.906 124.296 121.223 0.280 0.000 2.372 155 L HA 0.597 4.928 4.340 -0.015 0.000 0.274 155 L C -1.968 175.041 176.870 0.231 0.000 0.988 155 L CA -1.028 53.976 54.840 0.273 0.000 0.833 155 L CB 0.471 42.646 42.059 0.194 0.000 1.236 155 L HN 0.371 nan 8.230 nan 0.000 0.410 156 Y N 5.240 125.721 120.300 0.303 0.000 2.393 156 Y HA 0.680 5.221 4.550 -0.015 0.000 0.341 156 Y C -0.685 175.425 175.900 0.350 0.000 0.988 156 Y CA -0.367 57.880 58.100 0.245 0.000 1.078 156 Y CB 1.800 40.372 38.460 0.186 0.000 1.203 156 Y HN 0.602 nan 8.280 nan 0.000 0.453 157 Y N -0.893 119.599 120.300 0.321 0.000 2.571 157 Y HA 0.805 5.342 4.550 -0.021 0.000 0.341 157 Y C -0.968 175.063 175.900 0.218 0.000 1.076 157 Y CA -1.438 56.808 58.100 0.244 0.000 1.029 157 Y CB 1.258 39.796 38.460 0.130 0.000 1.308 157 Y HN 0.548 nan 8.280 nan 0.000 0.461 158 T N 0.737 115.504 114.554 0.354 0.000 2.908 158 T HA 0.848 5.189 4.350 -0.015 0.000 0.290 158 T C -0.590 174.246 174.700 0.227 0.000 1.034 158 T CA -0.278 61.950 62.100 0.213 0.000 1.010 158 T CB 1.481 70.487 68.868 0.230 0.000 1.068 158 T HN 1.627 nan 8.240 nan 0.000 0.481 159 V N -0.821 119.180 119.914 0.145 0.000 3.206 159 V HA 0.812 4.923 4.120 -0.015 0.000 0.305 159 V C -1.250 174.884 176.094 0.066 0.000 1.257 159 V CA -1.596 60.778 62.300 0.123 0.000 1.057 159 V CB 1.933 33.849 31.823 0.154 0.000 1.075 159 V HN 1.076 nan 8.190 nan 0.000 0.443 160 R N 0.536 121.063 120.500 0.044 0.000 2.599 160 R HA 0.870 5.201 4.340 -0.015 0.000 0.295 160 R C -0.954 175.359 176.300 0.022 0.000 0.963 160 R CA -0.601 55.509 56.100 0.017 0.000 0.883 160 R CB 2.228 32.517 30.300 -0.019 0.000 1.171 160 R HN 1.063 nan 8.270 nan 0.000 0.450 161 V N -0.111 119.821 119.914 0.029 0.000 2.864 161 V HA 0.645 4.756 4.120 -0.015 0.000 0.314 161 V C -2.679 173.465 176.094 0.085 0.000 1.073 161 V CA -3.200 59.129 62.300 0.049 0.000 0.956 161 V CB 2.028 33.883 31.823 0.054 0.000 1.023 161 V HN 0.541 nan 8.190 nan 0.000 0.435 162 P HA 0.229 nan 4.420 nan 0.000 0.265 162 P C 0.518 177.991 177.300 0.288 0.000 1.193 162 P CA 0.656 63.902 63.100 0.244 0.000 0.765 162 P CB 1.079 32.944 31.700 0.274 0.000 0.823 163 A N 3.270 126.199 122.820 0.183 0.000 1.970 163 A HA 0.445 4.756 4.320 -0.015 0.000 0.216 163 A C 1.044 178.582 177.584 -0.076 0.000 1.170 163 A CA 1.572 53.632 52.037 0.038 0.000 0.645 163 A CB -0.872 18.067 19.000 -0.101 0.000 0.816 163 A HN 0.703 nan 8.150 nan 0.000 0.447 164 G N -2.551 106.150 108.800 -0.164 0.000 2.369 164 G HA2 0.315 4.266 3.960 -0.015 0.000 0.307 164 G HA3 0.315 4.266 3.960 -0.015 0.000 0.307 164 G C -3.517 171.128 174.900 -0.424 0.000 1.327 164 G CA -0.660 43.965 45.100 -0.793 0.000 0.963 164 G HN -0.023 nan 8.290 nan 0.000 0.590 165 P HA 0.345 nan 4.420 nan 0.000 0.264 165 P C -0.132 177.140 177.300 -0.048 0.000 1.183 165 P CA -0.100 62.920 63.100 -0.133 0.000 0.763 165 P CB 0.934 32.557 31.700 -0.128 0.000 0.807 166 V N 3.745 123.685 119.914 0.042 0.000 2.417 166 V HA 0.557 4.668 4.120 -0.015 0.000 0.291 166 V C 0.844 176.979 176.094 0.068 0.000 1.024 166 V CA -0.491 61.871 62.300 0.104 0.000 0.861 166 V CB 1.609 33.583 31.823 0.252 0.000 0.985 166 V HN 0.672 nan 8.190 nan 0.000 0.436 167 G N 5.103 113.939 108.800 0.060 0.000 2.329 167 G HA2 0.642 4.593 3.960 -0.015 0.000 0.309 167 G HA3 0.642 4.593 3.960 -0.015 0.000 0.309 167 G C -0.578 174.360 174.900 0.064 0.000 1.110 167 G CA -0.366 44.750 45.100 0.027 0.000 0.923 167 G HN 0.652 nan 8.290 nan 0.000 0.430 168 I N 3.278 123.883 120.570 0.057 0.000 2.330 168 I HA 0.314 4.475 4.170 -0.015 0.000 0.289 168 I C -0.261 175.892 176.117 0.060 0.000 1.001 168 I CA -0.455 60.894 61.300 0.081 0.000 1.193 168 I CB 1.557 39.626 38.000 0.115 0.000 1.345 168 I HN 0.236 nan 8.210 nan 0.000 0.461 169 I N 6.391 126.991 120.570 0.050 0.000 2.354 169 I HA 0.280 4.441 4.170 -0.015 0.000 0.286 169 I C 0.379 176.520 176.117 0.040 0.000 1.007 169 I CA -0.278 61.043 61.300 0.035 0.000 1.167 169 I CB 1.559 39.568 38.000 0.014 0.000 1.320 169 I HN 0.567 nan 8.210 nan 0.000 0.458 170 T N 4.068 118.654 114.554 0.055 0.000 2.950 170 T HA 0.654 4.995 4.350 -0.015 0.000 0.288 170 T C -2.588 172.128 174.700 0.027 0.000 1.035 170 T CA -2.043 60.092 62.100 0.058 0.000 1.028 170 T CB 2.033 70.963 68.868 0.104 0.000 1.109 170 T HN 0.246 nan 8.240 nan 0.000 0.514 171 P HA 0.225 nan 4.420 nan 0.000 0.278 171 P C 0.679 177.978 177.300 -0.002 0.000 1.266 171 P CA -0.848 62.169 63.100 -0.138 0.000 0.807 171 P CB 0.983 32.518 31.700 -0.274 0.000 1.094 172 W N 1.467 122.845 121.300 0.130 0.000 3.003 172 W HA 0.010 4.662 4.660 -0.013 0.000 0.257 172 W C 1.026 177.683 176.519 0.229 0.000 1.308 172 W CA 0.187 57.651 57.345 0.198 0.000 1.529 172 W CB -1.366 28.266 29.460 0.287 0.000 1.115 172 W HN 0.265 nan 8.180 nan 0.000 0.659 173 N N 2.978 121.748 118.700 0.117 0.000 2.216 173 N HA -0.066 4.665 4.740 -0.015 0.000 0.183 173 N C 0.731 176.430 175.510 0.314 0.000 1.017 173 N CA 1.530 54.752 53.050 0.286 0.000 0.861 173 N CB -0.628 37.889 38.487 0.050 0.000 0.986 173 N HN 0.065 nan 8.380 nan 0.000 0.428 174 A N 0.569 123.535 122.820 0.244 0.000 3.370 174 A HA 0.492 4.803 4.320 -0.015 0.000 0.295 174 A C -2.015 175.691 177.584 0.204 0.000 1.030 174 A CA -1.128 51.065 52.037 0.260 0.000 0.883 174 A CB 0.991 20.199 19.000 0.346 0.000 1.191 174 A HN -0.020 nan 8.150 nan 0.000 0.507 175 P HA -0.249 nan 4.420 nan 0.000 0.214 175 P C 1.686 179.097 177.300 0.185 0.000 1.172 175 P CA 1.179 64.396 63.100 0.195 0.000 0.925 175 P CB 0.261 32.085 31.700 0.206 0.000 0.793 176 L N -1.884 119.447 121.223 0.179 0.000 2.027 176 L HA -0.080 4.251 4.340 -0.015 0.000 0.206 176 L C 2.523 179.505 176.870 0.187 0.000 1.074 176 L CA 1.796 56.743 54.840 0.179 0.000 0.745 176 L CB -1.118 41.036 42.059 0.159 0.000 0.898 176 L HN -0.118 nan 8.230 nan 0.000 0.433 177 M N -1.237 118.466 119.600 0.173 0.000 2.067 177 M HA -0.234 4.237 4.480 -0.015 0.000 0.260 177 M C 2.004 178.402 176.300 0.164 0.000 1.069 177 M CA 1.985 57.377 55.300 0.154 0.000 1.117 177 M CB -0.157 32.529 32.600 0.143 0.000 1.334 177 M HN 0.297 nan 8.290 nan 0.000 0.407 178 L N -0.366 120.955 121.223 0.163 0.000 2.291 178 L HA -0.092 4.239 4.340 -0.015 0.000 0.214 178 L C 2.596 179.609 176.870 0.238 0.000 1.120 178 L CA 1.029 55.984 54.840 0.191 0.000 0.799 178 L CB -0.696 41.447 42.059 0.141 0.000 0.925 178 L HN 0.495 nan 8.230 nan 0.000 0.446 179 S N -1.034 114.793 115.700 0.210 0.000 2.371 179 S HA -0.143 4.318 4.470 -0.015 0.000 0.221 179 S C 2.092 176.811 174.600 0.197 0.000 1.036 179 S CA 1.045 59.368 58.200 0.205 0.000 0.965 179 S CB -0.791 62.536 63.200 0.212 0.000 0.845 179 S HN 0.490 nan 8.310 nan 0.000 0.475 180 T N -2.000 112.676 114.554 0.204 0.000 2.881 180 T HA -0.113 4.228 4.350 -0.015 0.000 0.270 180 T C 1.552 176.260 174.700 0.014 0.000 1.068 180 T CA 0.805 62.972 62.100 0.112 0.000 1.131 180 T CB -1.049 67.959 68.868 0.233 0.000 0.871 180 T HN 0.671 nan 8.240 nan 0.000 0.479 181 W N 2.124 123.393 121.300 -0.052 0.000 2.392 181 W HA -0.119 4.531 4.660 -0.016 0.000 0.279 181 W C 1.807 178.282 176.519 -0.075 0.000 1.225 181 W CA 0.434 57.756 57.345 -0.039 0.000 1.233 181 W CB 0.073 29.535 29.460 0.003 0.000 1.122 181 W HN 0.182 nan 8.180 nan 0.000 0.561 182 R N -0.410 120.050 120.500 -0.066 0.000 2.167 182 R HA 0.076 4.407 4.340 -0.015 0.000 0.201 182 R C 2.045 178.215 176.300 -0.217 0.000 1.024 182 R CA 0.551 56.561 56.100 -0.151 0.000 1.053 182 R CB -0.866 29.474 30.300 0.066 0.000 0.987 182 R HN 0.313 nan 8.270 nan 0.000 0.493 183 I N 1.351 121.851 120.570 -0.116 0.000 2.226 183 I HA -0.228 3.933 4.170 -0.015 0.000 0.245 183 I C 2.579 178.519 176.117 -0.294 0.000 1.100 183 I CA 1.418 62.678 61.300 -0.066 0.000 1.374 183 I CB -0.485 37.605 38.000 0.151 0.000 1.057 183 I HN 0.054 nan 8.210 nan 0.000 0.413 184 A N 1.785 124.230 122.820 -0.625 0.000 1.865 184 A HA -0.141 4.170 4.320 -0.015 0.000 0.217 184 A C 0.213 177.320 177.584 -0.794 0.000 1.191 184 A CA 2.043 53.614 52.037 -0.777 0.000 0.623 184 A CB -2.076 16.382 19.000 -0.904 0.000 0.826 184 A HN 0.299 nan 8.150 nan 0.000 0.444 185 P HA -0.116 nan 4.420 nan 0.000 0.217 185 P C 1.645 178.077 177.300 -1.447 0.000 1.150 185 P CA 1.931 63.902 63.100 -1.881 0.000 0.832 185 P CB -0.199 30.236 31.700 -2.108 0.000 0.787 186 A N 0.651 122.807 122.820 -1.105 0.000 1.873 186 A HA -0.173 4.138 4.320 -0.015 0.000 0.218 186 A C 2.505 180.006 177.584 -0.139 0.000 1.193 186 A CA 1.771 53.482 52.037 -0.543 0.000 0.629 186 A CB -1.671 17.235 19.000 -0.157 0.000 0.826 186 A HN 0.127 nan 8.150 nan 0.000 0.447 187 L N -1.027 120.154 121.223 -0.070 0.000 2.056 187 L HA -0.165 4.166 4.340 -0.015 0.000 0.207 187 L C 3.129 180.137 176.870 0.231 0.000 1.078 187 L CA 1.015 56.014 54.840 0.265 0.000 0.749 187 L CB -0.674 41.547 42.059 0.270 0.000 0.901 187 L HN 0.451 nan 8.230 nan 0.000 0.433 188 A N 0.139 122.892 122.820 -0.111 0.000 1.940 188 A HA -0.195 4.117 4.320 -0.015 0.000 0.219 188 A C 1.942 179.504 177.584 -0.036 0.000 1.176 188 A CA 1.493 53.441 52.037 -0.148 0.000 0.631 188 A CB -0.880 17.885 19.000 -0.391 0.000 0.814 188 A HN 0.450 nan 8.150 nan 0.000 0.446 189 F N -0.809 119.147 119.950 0.011 0.000 2.773 189 F HA 0.319 4.842 4.527 -0.008 0.000 0.304 189 F C 1.787 177.614 175.800 0.045 0.000 1.129 189 F CA 0.233 58.250 58.000 0.029 0.000 1.378 189 F CB 0.148 39.170 39.000 0.036 0.000 1.095 189 F HN 0.414 nan 8.300 nan 0.000 0.565 190 G N 0.388 109.293 108.800 0.176 0.000 2.157 190 G HA2 -0.250 3.701 3.960 -0.015 0.000 0.239 190 G HA3 -0.250 3.701 3.960 -0.015 0.000 0.239 190 G C -0.148 174.976 174.900 0.373 0.000 0.982 190 G CA -0.498 44.632 45.100 0.050 0.000 0.650 190 G HN 0.300 nan 8.290 nan 0.000 0.527 191 N N 0.763 119.779 118.700 0.526 0.000 2.489 191 N HA 0.632 5.364 4.740 -0.015 0.000 0.284 191 N C 0.630 176.457 175.510 0.529 0.000 1.158 191 N CA 0.487 53.901 53.050 0.608 0.000 0.965 191 N CB 1.304 40.033 38.487 0.404 0.000 1.195 191 N HN 0.473 nan 8.380 nan 0.000 0.506 192 T N -2.541 112.259 114.554 0.410 0.000 2.897 192 T HA 0.707 5.048 4.350 -0.015 0.000 0.278 192 T C 0.076 174.822 174.700 0.077 0.000 0.981 192 T CA -0.625 61.561 62.100 0.143 0.000 0.973 192 T CB 0.962 69.909 68.868 0.131 0.000 1.092 192 T HN 0.127 nan 8.240 nan 0.000 0.543 193 V N 0.236 120.145 119.914 -0.009 0.000 2.925 193 V HA 0.636 4.747 4.120 -0.015 0.000 0.311 193 V C -0.933 175.046 176.094 -0.191 0.000 1.104 193 V CA -0.851 61.427 62.300 -0.037 0.000 0.954 193 V CB 2.377 34.241 31.823 0.067 0.000 1.022 193 V HN 0.890 nan 8.190 nan 0.000 0.427 194 V N 4.571 124.384 119.914 -0.169 0.000 2.482 194 V HA 0.482 4.593 4.120 -0.015 0.000 0.295 194 V C -0.763 175.229 176.094 -0.170 0.000 1.026 194 V CA -0.446 61.717 62.300 -0.227 0.000 0.856 194 V CB 1.625 33.346 31.823 -0.170 0.000 1.001 194 V HN 0.671 nan 8.190 nan 0.000 0.424 195 L N 5.342 126.423 121.223 -0.237 0.000 2.309 195 L HA 0.720 5.051 4.340 -0.015 0.000 0.282 195 L C -0.312 176.542 176.870 -0.027 0.000 1.036 195 L CA 0.131 54.925 54.840 -0.077 0.000 0.806 195 L CB 1.274 43.330 42.059 -0.006 0.000 1.220 195 L HN 0.434 nan 8.230 nan 0.000 0.429 196 K N 6.141 126.552 120.400 0.018 0.000 2.579 196 K HA 0.513 4.824 4.320 -0.015 0.000 0.225 196 K C -2.761 173.873 176.600 0.058 0.000 0.992 196 K CA -2.123 54.181 56.287 0.028 0.000 1.018 196 K CB 1.272 33.774 32.500 0.003 0.000 1.249 196 K HN 0.368 nan 8.250 nan 0.000 0.489 197 P HA 0.115 nan 4.420 nan 0.000 0.272 197 P C -0.758 176.599 177.300 0.096 0.000 1.230 197 P CA -0.443 62.725 63.100 0.113 0.000 0.788 197 P CB 0.581 32.365 31.700 0.141 0.000 0.949 198 A N 2.529 125.423 122.820 0.122 0.000 2.520 198 A HA 0.036 4.347 4.320 -0.015 0.000 0.245 198 A C 1.524 179.194 177.584 0.143 0.000 1.072 198 A CA -0.188 51.929 52.037 0.134 0.000 0.761 198 A CB -0.171 18.986 19.000 0.262 0.000 1.004 198 A HN 0.687 nan 8.150 nan 0.000 0.499 199 E N 2.052 122.278 120.200 0.043 0.000 2.265 199 E HA -0.196 4.145 4.350 -0.015 0.000 0.196 199 E C 0.500 177.307 176.600 0.346 0.000 0.996 199 E CA 0.927 57.369 56.400 0.070 0.000 0.832 199 E CB -0.179 29.329 29.700 -0.318 0.000 0.756 199 E HN 0.856 nan 8.360 nan 0.000 0.491 200 W N 2.254 123.631 121.300 0.129 0.000 2.800 200 W HA 0.113 4.764 4.660 -0.015 0.000 0.249 200 W C 0.684 177.252 176.519 0.083 0.000 1.294 200 W CA 0.729 58.122 57.345 0.080 0.000 1.402 200 W CB -0.135 29.261 29.460 -0.106 0.000 1.126 200 W HN 0.094 nan 8.180 nan 0.000 0.652 201 S N -1.347 114.534 115.700 0.302 0.000 2.606 201 S HA 0.188 4.650 4.470 -0.015 0.000 0.156 201 S C -1.552 173.091 174.600 0.072 0.000 1.308 201 S CA -0.754 57.553 58.200 0.179 0.000 1.228 201 S CB 1.129 64.506 63.200 0.295 0.000 1.568 201 S HN -0.126 nan 8.310 nan 0.000 0.397 202 P HA 0.056 nan 4.420 nan 0.000 0.227 202 P C 1.122 178.349 177.300 -0.122 0.000 1.161 202 P CA 0.364 63.374 63.100 -0.150 0.000 0.788 202 P CB -0.201 31.343 31.700 -0.260 0.000 0.822 203 F N 1.653 121.659 119.950 0.093 0.000 2.102 203 F HA -0.172 4.346 4.527 -0.015 0.000 0.298 203 F C 2.667 178.506 175.800 0.065 0.000 1.105 203 F CA 1.835 59.868 58.000 0.055 0.000 1.239 203 F CB -1.729 37.288 39.000 0.028 0.000 0.991 203 F HN -0.012 nan 8.300 nan 0.000 0.474 204 T N -1.592 113.112 114.554 0.250 0.000 2.929 204 T HA -0.098 4.244 4.350 -0.015 0.000 0.271 204 T C 1.949 176.747 174.700 0.163 0.000 1.085 204 T CA 0.816 63.024 62.100 0.179 0.000 1.125 204 T CB -0.630 68.336 68.868 0.163 0.000 0.874 204 T HN 0.262 nan 8.240 nan 0.000 0.494 205 A N 1.645 124.575 122.820 0.183 0.000 1.898 205 A HA -0.014 4.297 4.320 -0.015 0.000 0.216 205 A C 2.625 180.344 177.584 0.224 0.000 1.181 205 A CA 1.932 54.093 52.037 0.206 0.000 0.620 205 A CB -1.400 17.726 19.000 0.209 0.000 0.819 205 A HN 0.505 nan 8.150 nan 0.000 0.442 206 T N -0.498 114.190 114.554 0.223 0.000 2.821 206 T HA -0.102 4.239 4.350 -0.015 0.000 0.267 206 T C 2.045 176.848 174.700 0.171 0.000 1.046 206 T CA 1.800 64.054 62.100 0.258 0.000 1.139 206 T CB -0.134 68.863 68.868 0.215 0.000 0.871 206 T HN 0.495 nan 8.240 nan 0.000 0.454 207 K N 1.216 121.673 120.400 0.095 0.000 2.097 207 K HA 0.039 4.351 4.320 -0.015 0.000 0.205 207 K C 1.981 178.561 176.600 -0.032 0.000 1.050 207 K CA 0.844 57.129 56.287 -0.002 0.000 0.938 207 K CB -0.721 31.775 32.500 -0.007 0.000 0.718 207 K HN 0.223 nan 8.250 nan 0.000 0.442 208 L N 0.319 121.547 121.223 0.009 0.000 2.083 208 L HA 0.039 4.370 4.340 -0.015 0.000 0.209 208 L C 2.038 178.801 176.870 -0.178 0.000 1.083 208 L CA 2.074 56.870 54.840 -0.073 0.000 0.752 208 L CB -0.926 41.126 42.059 -0.012 0.000 0.899 208 L HN 0.210 nan 8.230 nan 0.000 0.433 209 A N -0.810 121.986 122.820 -0.039 0.000 1.933 209 A HA -0.200 4.111 4.320 -0.015 0.000 0.218 209 A C 2.150 179.627 177.584 -0.178 0.000 1.175 209 A CA 1.682 53.635 52.037 -0.139 0.000 0.628 209 A CB -0.573 18.500 19.000 0.122 0.000 0.814 209 A HN 0.613 nan 8.150 nan 0.000 0.444 210 E N -0.327 119.932 120.200 0.099 0.000 2.110 210 E HA -0.142 4.200 4.350 -0.015 0.000 0.193 210 E C 1.829 178.372 176.600 -0.095 0.000 0.988 210 E CA 1.159 57.609 56.400 0.083 0.000 0.804 210 E CB -0.270 29.395 29.700 -0.060 0.000 0.745 210 E HN 0.709 nan 8.360 nan 0.000 0.458 211 I N 0.525 120.991 120.570 -0.174 0.000 2.252 211 I HA -0.247 3.914 4.170 -0.015 0.000 0.245 211 I C 2.040 178.032 176.117 -0.208 0.000 1.102 211 I CA 0.662 61.854 61.300 -0.180 0.000 1.385 211 I CB -0.042 37.847 38.000 -0.185 0.000 1.064 211 I HN 0.096 nan 8.210 nan 0.000 0.414 212 L N 0.722 121.746 121.223 -0.332 0.000 2.141 212 L HA -0.178 4.154 4.340 -0.015 0.000 0.209 212 L C 2.406 179.120 176.870 -0.259 0.000 1.094 212 L CA 1.651 56.269 54.840 -0.371 0.000 0.763 212 L CB -0.725 40.979 42.059 -0.591 0.000 0.908 212 L HN 0.157 nan 8.230 nan 0.000 0.437 213 K N -0.229 120.013 120.400 -0.264 0.000 2.103 213 K HA -0.198 4.113 4.320 -0.015 0.000 0.204 213 K C 2.072 178.661 176.600 -0.018 0.000 1.052 213 K CA 1.208 57.421 56.287 -0.124 0.000 0.945 213 K CB 0.024 32.473 32.500 -0.085 0.000 0.722 213 K HN 0.328 nan 8.250 nan 0.000 0.443 214 E N -0.077 120.109 120.200 -0.024 0.000 2.204 214 E HA -0.135 4.206 4.350 -0.015 0.000 0.194 214 E C 1.354 177.972 176.600 0.029 0.000 0.989 214 E CA 0.834 57.247 56.400 0.022 0.000 0.824 214 E CB -0.018 29.702 29.700 0.034 0.000 0.756 214 E HN 0.424 nan 8.360 nan 0.000 0.477 215 A N 0.903 123.723 122.820 -0.000 0.000 2.235 215 A HA -0.070 4.241 4.320 -0.015 0.000 0.208 215 A C 0.664 178.332 177.584 0.141 0.000 1.172 215 A CA 0.917 52.984 52.037 0.051 0.000 0.786 215 A CB -0.093 18.909 19.000 0.002 0.000 0.804 215 A HN 0.456 nan 8.150 nan 0.000 0.479 216 D N -2.303 118.150 120.400 0.088 0.000 2.723 216 D HA -0.149 4.482 4.640 -0.015 0.000 0.236 216 D C -0.345 176.023 176.300 0.113 0.000 1.138 216 D CA 0.393 54.468 54.000 0.126 0.000 0.676 216 D CB -1.762 39.140 40.800 0.170 0.000 1.069 216 D HN 0.314 nan 8.370 nan 0.000 0.430 217 L N 0.333 121.501 121.223 -0.092 0.000 2.456 217 L HA 0.406 4.737 4.340 -0.015 0.000 0.272 217 L C -1.601 175.121 176.870 -0.247 0.000 1.189 217 L CA -0.872 53.719 54.840 -0.415 0.000 0.846 217 L CB 0.136 41.942 42.059 -0.422 0.000 1.111 217 L HN -0.009 nan 8.230 nan 0.000 0.475 218 P HA 0.120 nan 4.420 nan 0.000 0.267 218 P C -2.547 174.698 177.300 -0.091 0.000 1.200 218 P CA -0.695 62.344 63.100 -0.101 0.000 0.772 218 P CB -0.171 31.511 31.700 -0.030 0.000 0.855 219 P HA 0.069 nan 4.420 nan 0.000 0.265 219 P C 1.012 178.281 177.300 -0.053 0.000 1.193 219 P CA 1.148 64.234 63.100 -0.022 0.000 0.765 219 P CB 0.165 31.849 31.700 -0.026 0.000 0.823 220 G N 1.240 110.003 108.800 -0.061 0.000 2.253 220 G HA2 -0.313 3.638 3.960 -0.015 0.000 0.251 220 G HA3 -0.313 3.638 3.960 -0.015 0.000 0.251 220 G C 1.051 175.892 174.900 -0.097 0.000 0.998 220 G CA 0.279 45.333 45.100 -0.077 0.000 0.621 220 G HN 0.405 nan 8.290 nan 0.000 0.524 221 V N -0.365 119.448 119.914 -0.168 0.000 2.358 221 V HA 0.257 4.368 4.120 -0.015 0.000 0.246 221 V C 1.128 177.112 176.094 -0.184 0.000 1.047 221 V CA 2.138 64.231 62.300 -0.346 0.000 1.035 221 V CB -0.241 31.097 31.823 -0.808 0.000 0.658 221 V HN 0.552 nan 8.190 nan 0.000 0.452 222 F N 1.262 121.090 119.950 -0.203 0.000 2.507 222 F HA 0.537 5.055 4.527 -0.016 0.000 0.328 222 F C -0.346 175.478 175.800 0.041 0.000 1.136 222 F CA -0.872 57.067 58.000 -0.102 0.000 0.930 222 F CB 0.972 39.886 39.000 -0.142 0.000 1.166 222 F HN -0.007 nan 8.300 nan 0.000 0.436 223 N N 5.833 124.110 118.700 -0.704 0.000 2.292 223 N HA 0.608 5.339 4.740 -0.015 0.000 0.303 223 N C -2.084 173.043 175.510 -0.639 0.000 1.140 223 N CA -0.674 52.107 53.050 -0.447 0.000 0.788 223 N CB 2.878 41.202 38.487 -0.271 0.000 1.361 223 N HN 0.643 nan 8.380 nan 0.000 0.489 224 L N 0.832 121.908 121.223 -0.244 0.000 2.438 224 L HA 0.552 4.884 4.340 -0.015 0.000 0.270 224 L C -1.701 175.199 176.870 0.051 0.000 0.972 224 L CA -0.592 54.192 54.840 -0.093 0.000 0.831 224 L CB 1.831 43.958 42.059 0.113 0.000 1.273 224 L HN 0.251 nan 8.230 nan 0.000 0.405 225 V N 5.114 125.045 119.914 0.029 0.000 2.409 225 V HA 0.480 4.591 4.120 -0.015 0.000 0.290 225 V C -0.294 175.906 176.094 0.177 0.000 1.017 225 V CA -0.620 61.693 62.300 0.022 0.000 0.841 225 V CB 1.370 33.084 31.823 -0.181 0.000 1.003 225 V HN 0.750 nan 8.190 nan 0.000 0.426 226 Q N 2.371 122.456 119.800 0.474 0.000 2.306 226 Q HA 0.751 5.082 4.340 -0.015 0.000 0.241 226 Q C 0.497 176.672 176.000 0.292 0.000 0.948 226 Q CA 0.290 56.297 55.803 0.341 0.000 0.886 226 Q CB 2.023 30.936 28.738 0.292 0.000 1.227 226 Q HN 1.062 nan 8.270 nan 0.000 0.457 227 G N 0.282 109.131 108.800 0.081 0.000 2.368 227 G HA2 0.144 4.095 3.960 -0.015 0.000 0.302 227 G HA3 0.144 4.095 3.960 -0.015 0.000 0.302 227 G C -1.466 173.103 174.900 -0.552 0.000 1.329 227 G CA -1.105 43.805 45.100 -0.316 0.000 0.935 227 G HN 0.332 nan 8.290 nan 0.000 0.590 228 F N 0.700 120.442 119.950 -0.347 0.000 2.410 228 F HA 0.451 4.969 4.527 -0.015 0.000 0.334 228 F C 1.976 177.666 175.800 -0.183 0.000 1.134 228 F CA 0.653 58.465 58.000 -0.314 0.000 1.227 228 F CB 1.300 40.127 39.000 -0.288 0.000 1.194 228 F HN 0.659 nan 8.300 nan 0.000 0.571 229 G N 0.669 109.491 108.800 0.037 0.000 2.418 229 G HA2 -0.204 3.747 3.960 -0.015 0.000 0.217 229 G HA3 -0.204 3.747 3.960 -0.015 0.000 0.217 229 G C 1.175 176.073 174.900 -0.004 0.000 1.158 229 G CA 0.502 45.594 45.100 -0.013 0.000 0.771 229 G HN 0.744 nan 8.290 nan 0.000 0.545 230 E N 0.046 120.245 120.200 -0.002 0.000 2.418 230 E HA 0.001 4.342 4.350 -0.015 0.000 0.197 230 E C 1.984 178.590 176.600 0.011 0.000 1.026 230 E CA 0.606 56.998 56.400 -0.013 0.000 0.862 230 E CB 0.151 29.823 29.700 -0.047 0.000 0.799 230 E HN 0.625 nan 8.360 nan 0.000 0.518 231 E N 0.231 120.458 120.200 0.044 0.000 2.225 231 E HA 0.144 4.485 4.350 -0.015 0.000 0.202 231 E C 1.995 178.607 176.600 0.020 0.000 0.987 231 E CA 0.413 56.840 56.400 0.045 0.000 1.010 231 E CB -0.161 29.597 29.700 0.096 0.000 1.464 231 E HN 0.096 nan 8.360 nan 0.000 0.508 232 A N 1.464 124.289 122.820 0.008 0.000 1.902 232 A HA -0.083 4.229 4.320 -0.015 0.000 0.217 232 A C 2.291 179.867 177.584 -0.013 0.000 1.181 232 A CA 1.961 53.988 52.037 -0.017 0.000 0.623 232 A CB -1.354 17.626 19.000 -0.034 0.000 0.818 232 A HN 0.358 nan 8.150 nan 0.000 0.443 233 G N -0.343 108.451 108.800 -0.009 0.000 2.480 233 G HA2 -0.052 3.899 3.960 -0.015 0.000 0.216 233 G HA3 -0.052 3.899 3.960 -0.015 0.000 0.216 233 G C 1.809 176.708 174.900 -0.002 0.000 1.200 233 G CA 1.729 46.824 45.100 -0.008 0.000 0.782 233 G HN 0.851 nan 8.290 nan 0.000 0.554 234 A N 1.079 123.899 122.820 0.000 0.000 1.940 234 A HA 0.210 4.521 4.320 -0.015 0.000 0.219 234 A C 2.809 180.401 177.584 0.013 0.000 1.176 234 A CA 2.438 54.478 52.037 0.004 0.000 0.631 234 A CB -0.794 18.206 19.000 0.000 0.000 0.814 234 A HN 0.900 nan 8.150 nan 0.000 0.446 235 A N -0.722 122.106 122.820 0.013 0.000 1.972 235 A HA 0.012 4.323 4.320 -0.015 0.000 0.219 235 A C 2.104 179.715 177.584 0.045 0.000 1.169 235 A CA 1.669 53.720 52.037 0.024 0.000 0.635 235 A CB -0.506 18.506 19.000 0.020 0.000 0.810 235 A HN 0.690 nan 8.150 nan 0.000 0.446 236 L N -0.132 121.104 121.223 0.023 0.000 2.056 236 L HA -0.060 4.271 4.340 -0.015 0.000 0.207 236 L C 2.314 179.204 176.870 0.033 0.000 1.078 236 L CA 1.807 56.657 54.840 0.017 0.000 0.749 236 L CB -0.542 41.508 42.059 -0.015 0.000 0.901 236 L HN 0.130 nan 8.230 nan 0.000 0.433 237 V N 0.187 120.117 119.914 0.028 0.000 2.407 237 V HA -0.232 3.879 4.120 -0.015 0.000 0.248 237 V C 2.651 178.778 176.094 0.054 0.000 1.055 237 V CA 1.580 63.901 62.300 0.036 0.000 1.049 237 V CB -1.292 30.548 31.823 0.028 0.000 0.662 237 V HN 0.595 nan 8.190 nan 0.000 0.455 238 A N -2.226 120.626 122.820 0.053 0.000 2.178 238 A HA -0.013 4.298 4.320 -0.015 0.000 0.211 238 A C 1.260 178.832 177.584 -0.019 0.000 1.157 238 A CA 0.084 52.163 52.037 0.070 0.000 0.780 238 A CB -0.508 18.523 19.000 0.051 0.000 0.828 238 A HN 0.573 nan 8.150 nan 0.000 0.476 239 H N 0.697 119.700 119.070 -0.112 0.000 2.929 239 H HA 0.107 4.654 4.556 -0.015 0.000 0.317 239 H C -1.806 173.288 175.328 -0.390 0.000 1.031 239 H CA -1.362 54.565 56.048 -0.202 0.000 1.466 239 H CB 1.209 30.886 29.762 -0.142 0.000 1.482 239 H HN 0.050 nan 8.280 nan 0.000 0.561 240 P HA -0.101 nan 4.420 nan 0.000 0.220 240 P C 1.282 178.470 177.300 -0.187 0.000 1.148 240 P CA 1.055 63.800 63.100 -0.590 0.000 0.803 240 P CB 0.262 31.689 31.700 -0.454 0.000 0.782 241 L N -1.935 119.348 121.223 0.101 0.000 2.592 241 L HA 0.088 4.420 4.340 -0.015 0.000 0.227 241 L C 0.205 177.030 176.870 -0.074 0.000 1.127 241 L CA 0.066 54.875 54.840 -0.051 0.000 0.884 241 L CB 0.113 42.100 42.059 -0.120 0.000 1.065 241 L HN -0.241 nan 8.230 nan 0.000 0.457 242 V N 1.605 121.482 119.914 -0.062 0.000 2.250 242 V HA 0.180 4.291 4.120 -0.015 0.000 0.268 242 V C -1.251 174.807 176.094 -0.059 0.000 1.043 242 V CA -0.882 61.372 62.300 -0.077 0.000 0.814 242 V CB 0.958 32.737 31.823 -0.073 0.000 1.072 242 V HN 0.007 nan 8.190 nan 0.000 0.451 243 P HA -0.052 nan 4.420 nan 0.000 0.219 243 P C 0.261 177.531 177.300 -0.049 0.000 1.150 243 P CA 0.691 63.752 63.100 -0.065 0.000 0.814 243 P CB 0.745 32.385 31.700 -0.100 0.000 0.787 244 L N -0.257 120.935 121.223 -0.052 0.000 2.325 244 L HA 0.410 4.741 4.340 -0.015 0.000 0.278 244 L C 0.139 177.091 176.870 0.137 0.000 1.023 244 L CA -0.442 54.399 54.840 0.001 0.000 0.811 244 L CB 1.465 43.431 42.059 -0.155 0.000 1.249 244 L HN -0.172 nan 8.230 nan 0.000 0.431 245 L N 1.675 123.055 121.223 0.261 0.000 2.436 245 L HA 0.634 4.965 4.340 -0.015 0.000 0.268 245 L C -0.459 176.495 176.870 0.139 0.000 0.974 245 L CA -0.576 54.367 54.840 0.173 0.000 0.826 245 L CB 2.406 44.522 42.059 0.094 0.000 1.291 245 L HN 0.661 nan 8.230 nan 0.000 0.406 246 T N 0.787 115.385 114.554 0.074 0.000 2.855 246 T HA 0.802 5.143 4.350 -0.015 0.000 0.281 246 T C -0.913 173.781 174.700 -0.010 0.000 1.007 246 T CA -0.722 61.350 62.100 -0.046 0.000 1.009 246 T CB 2.184 71.047 68.868 -0.008 0.000 0.983 246 T HN 0.353 nan 8.240 nan 0.000 0.455 247 L N 1.878 123.079 121.223 -0.037 0.000 2.464 247 L HA 0.734 5.065 4.340 -0.015 0.000 0.266 247 L C -1.045 175.820 176.870 -0.009 0.000 0.965 247 L CA -0.171 54.660 54.840 -0.015 0.000 0.833 247 L CB 2.515 44.560 42.059 -0.023 0.000 1.296 247 L HN 0.936 nan 8.230 nan 0.000 0.405 248 T N 4.054 118.605 114.554 -0.004 0.000 2.930 248 T HA 0.869 5.210 4.350 -0.015 0.000 0.313 248 T C -0.058 174.596 174.700 -0.077 0.000 1.019 248 T CA -0.036 62.060 62.100 -0.007 0.000 1.004 248 T CB 1.167 70.061 68.868 0.043 0.000 0.987 248 T HN 1.057 nan 8.240 nan 0.000 0.456 249 G N 2.189 110.924 108.800 -0.107 0.000 2.474 249 G HA2 0.428 4.379 3.960 -0.015 0.000 0.234 249 G HA3 0.428 4.379 3.960 -0.015 0.000 0.234 249 G C -1.528 173.269 174.900 -0.172 0.000 1.204 249 G CA -0.789 44.199 45.100 -0.188 0.000 0.939 249 G HN 0.531 nan 8.290 nan 0.000 0.491 250 E N -0.100 120.010 120.200 -0.151 0.000 2.374 250 E HA 0.378 4.719 4.350 -0.015 0.000 0.260 250 E C 0.976 177.565 176.600 -0.018 0.000 1.101 250 E CA 0.055 56.404 56.400 -0.085 0.000 0.907 250 E CB 1.201 30.866 29.700 -0.059 0.000 1.014 250 E HN 0.330 nan 8.360 nan 0.000 0.427 251 T N 1.056 115.637 114.554 0.044 0.000 2.777 251 T HA -0.189 4.152 4.350 -0.015 0.000 0.266 251 T C 1.606 176.313 174.700 0.011 0.000 1.040 251 T CA 1.297 63.425 62.100 0.047 0.000 1.141 251 T CB -0.039 68.881 68.868 0.088 0.000 0.868 251 T HN 0.536 nan 8.240 nan 0.000 0.444 252 E N 0.487 120.695 120.200 0.014 0.000 2.110 252 E HA -0.151 4.190 4.350 -0.015 0.000 0.193 252 E C 2.042 178.636 176.600 -0.010 0.000 0.988 252 E CA 1.270 57.670 56.400 0.001 0.000 0.804 252 E CB -0.067 29.639 29.700 0.010 0.000 0.745 252 E HN 0.394 nan 8.360 nan 0.000 0.458 253 T N -0.092 114.452 114.554 -0.017 0.000 2.746 253 T HA -0.122 4.220 4.350 -0.015 0.000 0.267 253 T C 1.719 176.405 174.700 -0.023 0.000 1.039 253 T CA 1.163 63.247 62.100 -0.027 0.000 1.142 253 T CB -0.598 68.243 68.868 -0.044 0.000 0.866 253 T HN 0.407 nan 8.240 nan 0.000 0.444 254 G N 1.757 110.545 108.800 -0.020 0.000 2.442 254 G HA2 -0.239 3.712 3.960 -0.015 0.000 0.219 254 G HA3 -0.239 3.712 3.960 -0.015 0.000 0.219 254 G C 1.605 176.496 174.900 -0.015 0.000 1.141 254 G CA 0.773 45.862 45.100 -0.018 0.000 0.763 254 G HN 0.446 nan 8.290 nan 0.000 0.554 255 K N -0.141 120.250 120.400 -0.015 0.000 2.025 255 K HA 0.067 4.379 4.320 -0.015 0.000 0.207 255 K C 2.458 179.049 176.600 -0.014 0.000 1.049 255 K CA 0.909 57.187 56.287 -0.016 0.000 0.933 255 K CB -0.230 32.260 32.500 -0.017 0.000 0.714 255 K HN 0.323 nan 8.250 nan 0.000 0.438 256 I N 0.807 121.368 120.570 -0.015 0.000 2.179 256 I HA -0.281 3.880 4.170 -0.015 0.000 0.242 256 I C 2.261 178.372 176.117 -0.010 0.000 1.088 256 I CA 1.101 62.393 61.300 -0.014 0.000 1.357 256 I CB -0.294 37.696 38.000 -0.017 0.000 1.051 256 I HN -0.067 nan 8.210 nan 0.000 0.409 257 V N 0.406 120.314 119.914 -0.009 0.000 2.343 257 V HA -0.336 3.776 4.120 -0.015 0.000 0.247 257 V C 2.405 178.502 176.094 0.004 0.000 1.051 257 V CA 2.098 64.397 62.300 -0.002 0.000 1.036 257 V CB -0.490 31.331 31.823 -0.004 0.000 0.654 257 V HN 0.467 nan 8.190 nan 0.000 0.451 258 M N -0.289 119.311 119.600 -0.001 0.000 2.117 258 M HA -0.207 4.265 4.480 -0.015 0.000 0.262 258 M C 2.426 178.725 176.300 -0.000 0.000 1.065 258 M CA 1.881 57.182 55.300 0.002 0.000 1.114 258 M CB -0.211 32.387 32.600 -0.004 0.000 1.361 258 M HN 0.183 nan 8.290 nan 0.000 0.408 259 R N 0.179 120.675 120.500 -0.006 0.000 2.083 259 R HA -0.166 4.165 4.340 -0.015 0.000 0.237 259 R C 1.565 177.860 176.300 -0.009 0.000 1.137 259 R CA 2.070 58.164 56.100 -0.010 0.000 0.951 259 R CB -0.234 30.058 30.300 -0.013 0.000 0.851 259 R HN 0.497 nan 8.270 nan 0.000 0.434 260 N N 0.096 118.796 118.700 -0.001 0.000 2.409 260 N HA -0.062 4.669 4.740 -0.015 0.000 0.179 260 N C 1.374 176.901 175.510 0.027 0.000 1.032 260 N CA 1.053 54.107 53.050 0.007 0.000 0.898 260 N CB 0.037 38.531 38.487 0.012 0.000 0.971 260 N HN 0.283 nan 8.380 nan 0.000 0.441 261 A N 1.009 123.848 122.820 0.031 0.000 2.066 261 A HA 0.164 4.475 4.320 -0.015 0.000 0.218 261 A C 2.313 179.921 177.584 0.040 0.000 1.157 261 A CA 1.221 53.290 52.037 0.053 0.000 0.670 261 A CB -0.393 18.634 19.000 0.045 0.000 0.804 261 A HN 0.257 nan 8.150 nan 0.000 0.453 262 A N 0.446 123.269 122.820 0.005 0.000 1.978 262 A HA -0.207 4.104 4.320 -0.015 0.000 0.220 262 A C 1.597 179.144 177.584 -0.063 0.000 1.170 262 A CA 1.950 53.975 52.037 -0.020 0.000 0.636 262 A CB -0.653 18.331 19.000 -0.027 0.000 0.810 262 A HN 0.474 nan 8.150 nan 0.000 0.448 263 D N -1.273 119.066 120.400 -0.102 0.000 2.221 263 D HA -0.115 4.516 4.640 -0.015 0.000 0.204 263 D C 0.699 176.695 176.300 -0.507 0.000 0.982 263 D CA 1.400 55.232 54.000 -0.281 0.000 0.857 263 D CB -0.162 40.453 40.800 -0.310 0.000 0.934 263 D HN 0.756 nan 8.370 nan 0.000 0.475 264 H N -1.328 117.728 119.070 -0.023 0.000 2.649 264 H HA 0.382 4.929 4.556 -0.015 0.000 0.258 264 H C 0.081 175.397 175.328 -0.020 0.000 1.165 264 H CA -0.283 55.750 56.048 -0.025 0.000 1.006 264 H CB 0.282 30.028 29.762 -0.026 0.000 1.743 264 H HN -0.144 nan 8.280 nan 0.000 0.609 265 L N 1.145 122.389 121.223 0.034 0.000 3.742 265 L HA -0.322 4.010 4.340 -0.015 0.000 0.431 265 L C -0.183 176.709 176.870 0.036 0.000 1.220 265 L CA 0.689 55.542 54.840 0.022 0.000 0.863 265 L CB -1.158 40.905 42.059 0.007 0.000 1.751 265 L HN 0.389 nan 8.230 nan 0.000 0.922 266 K N 0.586 121.019 120.400 0.056 0.000 2.319 266 K HA 0.268 4.579 4.320 -0.015 0.000 0.265 266 K C 0.630 177.258 176.600 0.047 0.000 1.000 266 K CA -0.466 55.850 56.287 0.048 0.000 0.943 266 K CB 0.668 33.206 32.500 0.064 0.000 0.950 266 K HN 0.162 nan 8.250 nan 0.000 0.485 267 R N 2.141 122.668 120.500 0.044 0.000 2.308 267 R HA 0.239 4.570 4.340 -0.015 0.000 0.305 267 R C -1.138 175.310 176.300 0.247 0.000 1.053 267 R CA -0.574 55.586 56.100 0.099 0.000 0.957 267 R CB 0.473 30.758 30.300 -0.025 0.000 1.022 267 R HN 0.343 nan 8.270 nan 0.000 0.461 268 L N 2.488 123.853 121.223 0.237 0.000 2.365 268 L HA 0.386 4.717 4.340 -0.015 0.000 0.273 268 L C -1.016 175.831 176.870 -0.037 0.000 1.000 268 L CA 0.130 55.051 54.840 0.135 0.000 0.819 268 L CB 2.266 44.353 42.059 0.046 0.000 1.284 268 L HN 0.577 nan 8.230 nan 0.000 0.418 269 S N 6.191 121.679 115.700 -0.354 0.000 2.252 269 S HA 0.601 5.062 4.470 -0.015 0.000 0.187 269 S C -2.798 171.620 174.600 -0.303 0.000 1.587 269 S CA -1.122 56.713 58.200 -0.608 0.000 1.215 269 S CB 0.383 62.664 63.200 -1.531 0.000 1.085 269 S HN 0.508 nan 8.310 nan 0.000 0.466 270 P HA 0.443 nan 4.420 nan 0.000 0.294 270 P C -1.050 176.218 177.300 -0.054 0.000 1.294 270 P CA -0.438 62.611 63.100 -0.084 0.000 0.827 270 P CB 1.354 33.021 31.700 -0.055 0.000 0.992 271 E N 2.565 122.756 120.200 -0.015 0.000 2.255 271 E HA 0.335 4.676 4.350 -0.015 0.000 0.245 271 E C -0.183 176.422 176.600 0.007 0.000 0.909 271 E CA -0.359 56.052 56.400 0.018 0.000 0.747 271 E CB 0.416 30.190 29.700 0.123 0.000 1.215 271 E HN 0.387 nan 8.360 nan 0.000 0.424 272 L N 0.754 121.975 121.223 -0.002 0.000 2.874 272 L HA 0.631 4.962 4.340 -0.015 0.000 0.229 272 L C 1.318 178.189 176.870 0.002 0.000 1.200 272 L CA -1.087 53.753 54.840 0.001 0.000 0.976 272 L CB 0.089 42.167 42.059 0.030 0.000 1.887 272 L HN 0.456 nan 8.230 nan 0.000 0.543 273 G N -1.531 107.278 108.800 0.014 0.000 2.631 273 G HA2 0.482 4.433 3.960 -0.015 0.000 0.271 273 G HA3 0.482 4.433 3.960 -0.015 0.000 0.271 273 G C -0.413 174.361 174.900 -0.210 0.000 1.302 273 G CA 0.291 45.337 45.100 -0.091 0.000 1.002 273 G HN 0.827 nan 8.290 nan 0.000 0.519 274 G N -1.835 106.639 108.800 -0.542 0.000 2.623 274 G HA2 0.494 4.445 3.960 -0.015 0.000 0.290 274 G HA3 0.494 4.445 3.960 -0.015 0.000 0.290 274 G C -1.226 173.280 174.900 -0.655 0.000 1.437 274 G CA -0.588 44.175 45.100 -0.561 0.000 0.798 274 G HN 0.581 nan 8.290 nan 0.000 0.488 275 K N 0.549 120.754 120.400 -0.325 0.000 3.301 275 K HA 0.417 4.729 4.320 -0.015 0.000 0.170 275 K C 0.039 176.648 176.600 0.014 0.000 1.061 275 K CA -0.360 55.851 56.287 -0.127 0.000 0.807 275 K CB 0.161 32.680 32.500 0.033 0.000 0.889 275 K HN 0.400 nan 8.250 nan 0.000 0.564 276 S N 3.722 119.438 115.700 0.027 0.000 2.546 276 S HA 0.120 4.581 4.470 -0.015 0.000 0.290 276 S C -2.267 172.432 174.600 0.165 0.000 1.262 276 S CA -0.466 57.806 58.200 0.119 0.000 1.083 276 S CB 0.225 63.549 63.200 0.207 0.000 0.859 276 S HN 0.387 nan 8.310 nan 0.000 0.495 277 P HA 0.490 nan 4.420 nan 0.000 0.287 277 P C -1.547 175.931 177.300 0.296 0.000 1.270 277 P CA -0.912 62.296 63.100 0.179 0.000 0.844 277 P CB 1.291 33.063 31.700 0.119 0.000 1.068 278 A N 3.275 126.255 122.820 0.266 0.000 2.291 278 A HA 0.573 4.884 4.320 -0.015 0.000 0.311 278 A C -0.881 176.873 177.584 0.284 0.000 1.224 278 A CA -0.575 51.684 52.037 0.371 0.000 0.821 278 A CB 0.096 19.262 19.000 0.277 0.000 1.172 278 A HN 0.371 nan 8.150 nan 0.000 0.494 279 L N 3.094 124.502 121.223 0.308 0.000 2.265 279 L HA 0.475 4.806 4.340 -0.015 0.000 0.289 279 L C -0.298 176.732 176.870 0.267 0.000 1.033 279 L CA -0.124 54.825 54.840 0.182 0.000 0.814 279 L CB 1.530 43.618 42.059 0.048 0.000 1.203 279 L HN 0.400 nan 8.230 nan 0.000 0.423 280 V N 4.341 124.323 119.914 0.113 0.000 2.357 280 V HA 0.440 4.551 4.120 -0.015 0.000 0.284 280 V C -0.126 175.905 176.094 -0.105 0.000 1.018 280 V CA -0.540 61.749 62.300 -0.018 0.000 0.841 280 V CB 0.971 32.496 31.823 -0.496 0.000 0.991 280 V HN 0.367 nan 8.190 nan 0.000 0.437 281 F N 2.077 122.115 119.950 0.147 0.000 2.399 281 F HA 0.544 5.062 4.527 -0.015 0.000 0.328 281 F C 1.505 177.309 175.800 0.007 0.000 1.084 281 F CA -0.056 58.035 58.000 0.151 0.000 1.053 281 F CB 1.640 40.744 39.000 0.173 0.000 1.209 281 F HN 0.526 nan 8.300 nan 0.000 0.502 282 A N 0.834 123.754 122.820 0.167 0.000 2.070 282 A HA -0.184 4.127 4.320 -0.015 0.000 0.220 282 A C 1.803 179.444 177.584 0.096 0.000 1.159 282 A CA 1.856 53.937 52.037 0.072 0.000 0.656 282 A CB -0.801 18.236 19.000 0.061 0.000 0.800 282 A HN 0.807 nan 8.150 nan 0.000 0.453 283 D N -0.142 120.347 120.400 0.147 0.000 2.349 283 D HA 0.283 4.915 4.640 -0.015 0.000 0.215 283 D C 0.859 177.220 176.300 0.102 0.000 1.016 283 D CA 0.635 54.697 54.000 0.104 0.000 0.870 283 D CB -0.475 40.375 40.800 0.084 0.000 0.917 283 D HN 0.363 nan 8.370 nan 0.000 0.524 284 A N 0.679 123.580 122.820 0.135 0.000 2.346 284 A HA 0.139 4.450 4.320 -0.015 0.000 0.255 284 A C 0.296 177.948 177.584 0.113 0.000 1.113 284 A CA -0.188 51.935 52.037 0.144 0.000 0.798 284 A CB 0.110 19.241 19.000 0.219 0.000 1.073 284 A HN 0.144 nan 8.150 nan 0.000 0.502 285 D N 0.653 121.133 120.400 0.135 0.000 2.402 285 D HA 0.194 4.825 4.640 -0.015 0.000 0.235 285 D C 0.914 177.287 176.300 0.121 0.000 1.226 285 D CA 0.003 54.072 54.000 0.115 0.000 0.918 285 D CB 0.135 41.008 40.800 0.122 0.000 1.043 285 D HN 0.424 nan 8.370 nan 0.000 0.506 286 L N 2.778 124.062 121.223 0.101 0.000 2.201 286 L HA -0.096 4.235 4.340 -0.015 0.000 0.212 286 L C 2.145 179.120 176.870 0.175 0.000 1.105 286 L CA 0.730 55.652 54.840 0.137 0.000 0.775 286 L CB -0.111 42.043 42.059 0.158 0.000 0.913 286 L HN 0.404 nan 8.230 nan 0.000 0.440 287 E N -0.001 120.264 120.200 0.109 0.000 2.072 287 E HA -0.208 4.133 4.350 -0.015 0.000 0.191 287 E C 2.290 178.929 176.600 0.066 0.000 0.985 287 E CA 0.706 57.148 56.400 0.071 0.000 0.801 287 E CB -0.009 29.720 29.700 0.049 0.000 0.750 287 E HN 0.329 nan 8.360 nan 0.000 0.452 288 R N 0.695 121.249 120.500 0.091 0.000 2.075 288 R HA -0.091 4.241 4.340 -0.015 0.000 0.232 288 R C 2.278 178.631 176.300 0.089 0.000 1.126 288 R CA 1.184 57.350 56.100 0.110 0.000 0.963 288 R CB -0.180 30.220 30.300 0.166 0.000 0.858 288 R HN 0.114 nan 8.270 nan 0.000 0.435 289 A N 1.296 124.142 122.820 0.043 0.000 1.940 289 A HA -0.187 4.124 4.320 -0.015 0.000 0.219 289 A C 2.035 179.526 177.584 -0.155 0.000 1.176 289 A CA 1.295 53.126 52.037 -0.344 0.000 0.631 289 A CB -0.586 18.178 19.000 -0.394 0.000 0.814 289 A HN 0.389 nan 8.150 nan 0.000 0.446 290 L N 0.065 121.339 121.223 0.085 0.000 2.017 290 L HA -0.163 4.168 4.340 -0.015 0.000 0.208 290 L C 1.705 178.525 176.870 -0.084 0.000 1.073 290 L CA 2.589 57.404 54.840 -0.041 0.000 0.745 290 L CB -0.707 41.277 42.059 -0.125 0.000 0.894 290 L HN 0.326 nan 8.230 nan 0.000 0.432 291 D N -0.057 120.315 120.400 -0.047 0.000 2.097 291 D HA -0.169 4.462 4.640 -0.015 0.000 0.195 291 D C 2.195 178.472 176.300 -0.038 0.000 0.989 291 D CA 1.663 55.636 54.000 -0.045 0.000 0.827 291 D CB -0.290 40.485 40.800 -0.042 0.000 0.966 291 D HN 0.505 nan 8.370 nan 0.000 0.456 292 A N 0.534 123.341 122.820 -0.023 0.000 1.877 292 A HA -0.146 4.166 4.320 -0.015 0.000 0.216 292 A C 2.555 180.131 177.584 -0.012 0.000 1.186 292 A CA 1.408 53.475 52.037 0.050 0.000 0.620 292 A CB -0.791 18.374 19.000 0.274 0.000 0.822 292 A HN 0.158 nan 8.150 nan 0.000 0.443 293 V N -0.493 119.336 119.914 -0.141 0.000 2.427 293 V HA -0.194 3.917 4.120 -0.015 0.000 0.248 293 V C 2.571 178.563 176.094 -0.170 0.000 1.051 293 V CA 1.783 63.982 62.300 -0.167 0.000 1.048 293 V CB -0.568 31.169 31.823 -0.144 0.000 0.666 293 V HN 0.368 nan 8.190 nan 0.000 0.456 294 V N -0.554 119.304 119.914 -0.093 0.000 2.295 294 V HA -0.283 3.828 4.120 -0.015 0.000 0.246 294 V C 2.134 178.230 176.094 0.003 0.000 1.049 294 V CA 2.587 64.880 62.300 -0.011 0.000 1.024 294 V CB -0.675 31.188 31.823 0.067 0.000 0.648 294 V HN 0.586 nan 8.190 nan 0.000 0.447 295 F N 0.657 120.531 119.950 -0.126 0.000 2.113 295 F HA -0.212 4.306 4.527 -0.015 0.000 0.297 295 F C 2.522 178.213 175.800 -0.183 0.000 1.103 295 F CA 2.035 59.950 58.000 -0.143 0.000 1.248 295 F CB -0.151 38.719 39.000 -0.216 0.000 0.999 295 F HN 0.107 nan 8.300 nan 0.000 0.475 296 Q N 0.240 119.950 119.800 -0.150 0.000 2.364 296 Q HA -0.139 4.192 4.340 -0.015 0.000 0.209 296 Q C 1.643 177.396 176.000 -0.412 0.000 0.977 296 Q CA 1.499 57.122 55.803 -0.301 0.000 0.885 296 Q CB -0.401 28.117 28.738 -0.366 0.000 0.941 296 Q HN 0.605 nan 8.270 nan 0.000 0.464 297 I N -1.777 118.497 120.570 -0.492 0.000 3.172 297 I HA 0.119 4.280 4.170 -0.015 0.000 0.278 297 I C 0.876 176.628 176.117 -0.608 0.000 1.174 297 I CA 0.695 61.635 61.300 -0.600 0.000 1.445 297 I CB 0.123 37.646 38.000 -0.795 0.000 1.175 297 I HN 0.129 nan 8.210 nan 0.000 0.447 298 F N 0.708 120.523 119.950 -0.224 0.000 2.698 298 F HA 0.204 4.723 4.527 -0.014 0.000 0.295 298 F C 1.584 177.223 175.800 -0.268 0.000 1.124 298 F CA 0.033 57.913 58.000 -0.201 0.000 1.426 298 F CB -0.369 38.540 39.000 -0.151 0.000 1.120 298 F HN -0.033 nan 8.300 nan 0.000 0.583 299 S N -0.226 115.258 115.700 -0.361 0.000 2.579 299 S HA 0.076 4.537 4.470 -0.015 0.000 0.275 299 S C 0.203 174.749 174.600 -0.089 0.000 1.345 299 S CA -0.466 57.441 58.200 -0.489 0.000 1.031 299 S CB 0.179 62.584 63.200 -1.325 0.000 0.892 299 S HN 0.386 nan 8.310 nan 0.000 0.529 300 F N 0.181 119.954 119.950 -0.295 0.000 3.006 300 F HA -0.256 4.262 4.527 -0.014 0.000 0.289 300 F C 0.683 176.412 175.800 -0.118 0.000 0.772 300 F CA 0.838 58.732 58.000 -0.176 0.000 1.162 300 F CB -2.217 36.654 39.000 -0.215 0.000 1.382 300 F HN 0.823 nan 8.300 nan 0.000 0.406 301 N N -1.242 117.481 118.700 0.038 0.000 2.741 301 N HA -0.220 4.512 4.740 -0.015 0.000 0.251 301 N C 1.110 176.656 175.510 0.059 0.000 1.112 301 N CA 1.982 55.069 53.050 0.063 0.000 0.750 301 N CB -1.588 36.947 38.487 0.080 0.000 1.119 301 N HN 1.283 nan 8.380 nan 0.000 0.561 302 G N -0.533 108.259 108.800 -0.013 0.000 2.189 302 G HA2 -0.358 3.593 3.960 -0.015 0.000 0.267 302 G HA3 -0.358 3.593 3.960 -0.015 0.000 0.267 302 G C -0.093 174.628 174.900 -0.299 0.000 0.975 302 G CA 0.663 45.692 45.100 -0.117 0.000 0.644 302 G HN 0.601 nan 8.290 nan 0.000 0.537 303 E N 0.556 120.580 120.200 -0.293 0.000 2.028 303 E HA 0.421 4.762 4.350 -0.015 0.000 0.275 303 E C 0.579 176.572 176.600 -1.011 0.000 1.171 303 E CA -0.180 55.756 56.400 -0.773 0.000 1.186 303 E CB 0.003 29.683 29.700 -0.033 0.000 1.256 303 E HN 0.779 nan 8.360 nan 0.000 0.474 304 R N -0.873 118.904 120.500 -1.205 0.000 2.604 304 R HA 0.280 4.611 4.340 -0.015 0.000 0.261 304 R C -0.090 176.054 176.300 -0.261 0.000 1.080 304 R CA -0.785 54.951 56.100 -0.607 0.000 0.917 304 R CB -0.327 29.564 30.300 -0.683 0.000 1.252 304 R HN 0.102 nan 8.270 nan 0.000 0.456 305 C N 0.627 119.971 119.300 0.074 0.000 2.401 305 C HA -0.155 4.296 4.460 -0.015 0.000 0.276 305 C C 2.320 177.315 174.990 0.008 0.000 1.233 305 C CA 1.540 60.622 59.018 0.108 0.000 1.753 305 C CB -0.999 26.799 27.740 0.097 0.000 2.029 305 C HN 0.936 nan 8.230 nan 0.000 0.478 306 T N -0.847 113.699 114.554 -0.013 0.000 3.169 306 T HA 0.391 4.732 4.350 -0.015 0.000 0.250 306 T C 0.570 175.291 174.700 0.036 0.000 1.111 306 T CA 0.557 62.694 62.100 0.062 0.000 1.010 306 T CB -0.304 68.645 68.868 0.136 0.000 0.984 306 T HN 0.528 nan 8.240 nan 0.000 0.537 307 A N 2.282 125.038 122.820 -0.106 0.000 2.546 307 A HA 0.431 4.742 4.320 -0.015 0.000 0.243 307 A C 0.943 178.467 177.584 -0.100 0.000 1.063 307 A CA -0.139 51.794 52.037 -0.174 0.000 0.757 307 A CB -0.123 18.731 19.000 -0.244 0.000 0.991 307 A HN 0.702 nan 8.150 nan 0.000 0.503 308 S N 2.420 118.015 115.700 -0.174 0.000 3.530 308 S HA 0.236 4.698 4.470 -0.015 0.000 0.279 308 S C 0.986 175.513 174.600 -0.121 0.000 1.280 308 S CA -0.049 58.088 58.200 -0.105 0.000 0.946 308 S CB -0.023 63.025 63.200 -0.252 0.000 1.501 308 S HN 1.127 nan 8.310 nan 0.000 0.498 309 S N 2.161 117.816 115.700 -0.074 0.000 2.489 309 S HA 0.105 4.566 4.470 -0.015 0.000 0.228 309 S C 0.686 175.274 174.600 -0.019 0.000 0.995 309 S CA -0.206 57.950 58.200 -0.074 0.000 0.934 309 S CB -0.123 63.036 63.200 -0.068 0.000 0.771 309 S HN 0.681 nan 8.310 nan 0.000 0.522 310 R N 0.611 121.123 120.500 0.020 0.000 2.437 310 R HA 0.569 4.900 4.340 -0.015 0.000 0.310 310 R C -1.720 174.626 176.300 0.077 0.000 0.955 310 R CA -0.729 55.406 56.100 0.059 0.000 0.851 310 R CB 1.627 31.972 30.300 0.076 0.000 1.161 310 R HN 0.204 nan 8.270 nan 0.000 0.446 311 L N 5.077 126.354 121.223 0.089 0.000 2.318 311 L HA 0.390 4.721 4.340 -0.015 0.000 0.277 311 L C -1.343 175.621 176.870 0.157 0.000 1.008 311 L CA -0.272 54.630 54.840 0.102 0.000 0.846 311 L CB 1.076 43.173 42.059 0.062 0.000 1.220 311 L HN 0.543 nan 8.230 nan 0.000 0.423 312 L N 6.090 127.427 121.223 0.190 0.000 2.257 312 L HA 0.583 4.915 4.340 -0.015 0.000 0.290 312 L C -0.693 176.377 176.870 0.334 0.000 1.044 312 L CA -0.568 54.458 54.840 0.310 0.000 0.810 312 L CB 1.426 43.649 42.059 0.273 0.000 1.193 312 L HN 0.341 nan 8.230 nan 0.000 0.425 313 V N 2.682 122.695 119.914 0.166 0.000 2.604 313 V HA 0.248 4.359 4.120 -0.015 0.000 0.305 313 V C 0.092 175.707 176.094 -0.798 0.000 1.043 313 V CA -0.922 61.254 62.300 -0.206 0.000 0.888 313 V CB 1.972 33.688 31.823 -0.179 0.000 0.995 313 V HN 0.658 nan 8.190 nan 0.000 0.429 314 E N 2.245 121.702 120.200 -1.238 0.000 2.465 314 E HA 0.003 4.344 4.350 -0.015 0.000 0.260 314 E C 0.838 177.150 176.600 -0.480 0.000 0.980 314 E CA 0.116 55.752 56.400 -1.275 0.000 0.927 314 E CB 0.673 30.006 29.700 -0.610 0.000 0.934 314 E HN 0.723 nan 8.360 nan 0.000 0.459 315 E N 3.567 123.546 120.200 -0.369 0.000 2.114 315 E HA -0.305 4.036 4.350 -0.015 0.000 0.199 315 E C 1.825 178.402 176.600 -0.039 0.000 1.008 315 E CA 1.927 58.243 56.400 -0.140 0.000 0.810 315 E CB -0.077 29.540 29.700 -0.139 0.000 0.739 315 E HN 0.543 nan 8.360 nan 0.000 0.456 316 K N 1.149 121.517 120.400 -0.054 0.000 2.281 316 K HA -0.145 4.166 4.320 -0.015 0.000 0.203 316 K C 1.833 178.442 176.600 0.014 0.000 1.046 316 K CA 1.759 58.041 56.287 -0.009 0.000 0.938 316 K CB -0.359 32.140 32.500 -0.002 0.000 0.737 316 K HN 0.382 nan 8.250 nan 0.000 0.458 317 I N -4.569 116.002 120.570 0.003 0.000 4.240 317 I HA 0.263 4.424 4.170 -0.015 0.000 0.331 317 I C 1.410 177.569 176.117 0.070 0.000 1.381 317 I CA -0.744 60.573 61.300 0.028 0.000 1.136 317 I CB -0.028 37.964 38.000 -0.013 0.000 1.137 317 I HN -0.157 nan 8.210 nan 0.000 0.411 318 F N 2.852 122.764 119.950 -0.063 0.000 2.043 318 F HA -0.233 4.285 4.527 -0.015 0.000 0.297 318 F C 2.403 178.220 175.800 0.028 0.000 1.121 318 F CA 2.329 60.311 58.000 -0.029 0.000 1.199 318 F CB 0.046 38.998 39.000 -0.080 0.000 0.968 318 F HN 0.074 nan 8.300 nan 0.000 0.478 319 E N 0.268 120.646 120.200 0.298 0.000 2.058 319 E HA -0.252 4.090 4.350 -0.015 0.000 0.194 319 E C 1.844 178.472 176.600 0.046 0.000 0.997 319 E CA 1.852 58.361 56.400 0.182 0.000 0.801 319 E CB -0.528 29.261 29.700 0.147 0.000 0.746 319 E HN 0.596 nan 8.360 nan 0.000 0.450 320 D N -1.589 118.840 120.400 0.048 0.000 2.103 320 D HA -0.129 4.502 4.640 -0.015 0.000 0.199 320 D C 1.692 177.988 176.300 -0.007 0.000 0.978 320 D CA 0.821 54.834 54.000 0.021 0.000 0.829 320 D CB -0.163 40.663 40.800 0.044 0.000 0.981 320 D HN 0.161 nan 8.370 nan 0.000 0.464 321 F N 0.483 120.352 119.950 -0.134 0.000 2.075 321 F HA -0.138 4.381 4.527 -0.015 0.000 0.297 321 F C 2.131 177.798 175.800 -0.222 0.000 1.113 321 F CA 1.073 58.970 58.000 -0.172 0.000 1.218 321 F CB -0.489 38.393 39.000 -0.196 0.000 0.984 321 F HN -0.119 nan 8.300 nan 0.000 0.472 322 V N 0.362 120.119 119.914 -0.261 0.000 2.392 322 V HA -0.271 3.841 4.120 -0.015 0.000 0.249 322 V C 2.723 178.657 176.094 -0.266 0.000 1.059 322 V CA 1.895 63.977 62.300 -0.362 0.000 1.051 322 V CB -1.698 29.789 31.823 -0.560 0.000 0.658 322 V HN 0.569 nan 8.190 nan 0.000 0.455 323 G N -0.340 108.346 108.800 -0.191 0.000 2.442 323 G HA2 -0.255 3.696 3.960 -0.015 0.000 0.219 323 G HA3 -0.255 3.696 3.960 -0.015 0.000 0.219 323 G C 1.678 176.474 174.900 -0.173 0.000 1.141 323 G CA 0.852 45.872 45.100 -0.134 0.000 0.763 323 G HN 0.487 nan 8.290 nan 0.000 0.554 324 K N -0.195 120.055 120.400 -0.250 0.000 2.155 324 K HA 0.078 4.390 4.320 -0.015 0.000 0.203 324 K C 2.546 178.966 176.600 -0.301 0.000 1.052 324 K CA 0.608 56.733 56.287 -0.268 0.000 0.948 324 K CB -0.093 32.215 32.500 -0.320 0.000 0.728 324 K HN 0.198 nan 8.250 nan 0.000 0.448 325 V N 0.936 120.609 119.914 -0.401 0.000 2.343 325 V HA -0.222 3.889 4.120 -0.015 0.000 0.247 325 V C 2.190 178.199 176.094 -0.142 0.000 1.051 325 V CA 1.451 63.572 62.300 -0.299 0.000 1.036 325 V CB -0.285 31.345 31.823 -0.321 0.000 0.654 325 V HN 0.077 nan 8.190 nan 0.000 0.451 326 V N -0.199 119.632 119.914 -0.139 0.000 2.343 326 V HA -0.201 3.910 4.120 -0.015 0.000 0.247 326 V C 2.594 178.627 176.094 -0.102 0.000 1.051 326 V CA 1.832 64.075 62.300 -0.094 0.000 1.036 326 V CB -0.617 31.153 31.823 -0.088 0.000 0.654 326 V HN 0.536 nan 8.190 nan 0.000 0.451 327 E N -0.146 119.987 120.200 -0.111 0.000 2.150 327 E HA -0.130 4.211 4.350 -0.015 0.000 0.193 327 E C 2.409 178.945 176.600 -0.107 0.000 0.985 327 E CA 0.682 57.021 56.400 -0.102 0.000 0.814 327 E CB -0.325 29.319 29.700 -0.094 0.000 0.752 327 E HN 0.433 nan 8.360 nan 0.000 0.466 328 R N 0.521 120.954 120.500 -0.112 0.000 2.075 328 R HA 0.033 4.364 4.340 -0.015 0.000 0.232 328 R C 2.188 178.416 176.300 -0.120 0.000 1.126 328 R CA 1.146 57.186 56.100 -0.100 0.000 0.963 328 R CB -0.749 29.499 30.300 -0.087 0.000 0.858 328 R HN 0.156 nan 8.270 nan 0.000 0.435 329 A N 1.002 123.746 122.820 -0.126 0.000 1.933 329 A HA -0.155 4.157 4.320 -0.015 0.000 0.218 329 A C 2.251 179.666 177.584 -0.283 0.000 1.175 329 A CA 1.277 53.138 52.037 -0.294 0.000 0.628 329 A CB -0.439 18.427 19.000 -0.224 0.000 0.814 329 A HN 0.207 nan 8.150 nan 0.000 0.444 330 R N -0.517 119.876 120.500 -0.179 0.000 2.115 330 R HA -0.040 4.291 4.340 -0.015 0.000 0.230 330 R C 1.889 178.109 176.300 -0.134 0.000 1.111 330 R CA 1.185 57.198 56.100 -0.146 0.000 0.976 330 R CB -0.235 30.001 30.300 -0.107 0.000 0.870 330 R HN 0.444 nan 8.270 nan 0.000 0.445 331 A N 0.739 123.480 122.820 -0.131 0.000 2.251 331 A HA 0.175 4.486 4.320 -0.015 0.000 0.209 331 A C 0.570 178.067 177.584 -0.144 0.000 1.187 331 A CA -0.248 51.721 52.037 -0.114 0.000 0.823 331 A CB 0.044 18.988 19.000 -0.094 0.000 0.846 331 A HN 0.115 nan 8.150 nan 0.000 0.486 332 I N 1.325 121.780 120.570 -0.191 0.000 2.752 332 I HA -0.044 4.117 4.170 -0.015 0.000 0.289 332 I C 0.440 176.430 176.117 -0.211 0.000 1.197 332 I CA 0.534 61.702 61.300 -0.220 0.000 1.432 332 I CB -0.026 37.785 38.000 -0.315 0.000 1.359 332 I HN 0.303 nan 8.210 nan 0.000 0.571 333 R N 5.168 125.490 120.500 -0.297 0.000 2.248 333 R HA 0.333 4.664 4.340 -0.015 0.000 0.337 333 R C -0.689 175.469 176.300 -0.237 0.000 1.085 333 R CA -0.399 55.419 56.100 -0.471 0.000 0.934 333 R CB 0.510 30.097 30.300 -1.188 0.000 1.034 333 R HN 0.321 nan 8.270 nan 0.000 0.465 334 V N 2.987 122.909 119.914 0.013 0.000 2.407 334 V HA 0.688 4.799 4.120 -0.015 0.000 0.278 334 V C 0.821 177.048 176.094 0.221 0.000 1.037 334 V CA -0.121 62.231 62.300 0.087 0.000 0.900 334 V CB 1.354 33.192 31.823 0.025 0.000 0.983 334 V HN 1.036 nan 8.190 nan 0.000 0.459 335 G N 2.700 111.630 108.800 0.217 0.000 2.428 335 G HA2 0.225 4.176 3.960 -0.015 0.000 0.305 335 G HA3 0.225 4.176 3.960 -0.015 0.000 0.305 335 G C -1.220 173.843 174.900 0.271 0.000 1.260 335 G CA -0.771 44.434 45.100 0.175 0.000 0.853 335 G HN 0.637 nan 8.290 nan 0.000 0.480 336 H N 1.210 120.378 119.070 0.164 0.000 2.964 336 H HA 0.178 4.725 4.556 -0.015 0.000 0.328 336 H C -1.395 174.040 175.328 0.179 0.000 1.030 336 H CA -0.623 55.544 56.048 0.199 0.000 1.445 336 H CB 1.859 31.688 29.762 0.111 0.000 1.449 336 H HN 0.014 nan 8.280 nan 0.000 0.581 337 P HA -0.169 nan 4.420 nan 0.000 0.216 337 P C 1.702 179.124 177.300 0.204 0.000 1.153 337 P CA 1.230 64.357 63.100 0.045 0.000 0.858 337 P CB 0.208 31.852 31.700 -0.093 0.000 0.789 338 L N -1.643 119.846 121.223 0.443 0.000 2.376 338 L HA -0.033 4.298 4.340 -0.015 0.000 0.219 338 L C 1.021 178.014 176.870 0.204 0.000 1.133 338 L CA 0.388 55.399 54.840 0.285 0.000 0.816 338 L CB -0.808 41.393 42.059 0.236 0.000 0.933 338 L HN 0.011 nan 8.230 nan 0.000 0.449 339 D N 1.439 121.989 120.400 0.251 0.000 2.401 339 D HA 0.012 4.644 4.640 -0.015 0.000 0.254 339 D C -1.365 175.044 176.300 0.182 0.000 1.192 339 D CA -1.964 52.154 54.000 0.197 0.000 0.885 339 D CB 1.323 42.273 40.800 0.250 0.000 1.147 339 D HN -0.021 nan 8.370 nan 0.000 0.478 340 P HA -0.113 nan 4.420 nan 0.000 0.228 340 P C 0.355 177.716 177.300 0.101 0.000 1.151 340 P CA 0.975 64.139 63.100 0.108 0.000 0.770 340 P CB 0.423 32.175 31.700 0.087 0.000 0.786 341 E N -0.956 119.334 120.200 0.150 0.000 2.476 341 E HA 0.069 4.410 4.350 -0.015 0.000 0.199 341 E C 0.243 176.798 176.600 -0.074 0.000 1.021 341 E CA 0.040 56.487 56.400 0.078 0.000 0.907 341 E CB -0.002 29.797 29.700 0.165 0.000 0.974 341 E HN 0.170 nan 8.360 nan 0.000 0.489 342 T N 1.474 116.077 114.554 0.083 0.000 2.928 342 T HA 0.020 4.362 4.350 -0.015 0.000 0.305 342 T C 0.909 175.564 174.700 -0.075 0.000 1.035 342 T CA 0.534 62.638 62.100 0.007 0.000 1.145 342 T CB 0.999 70.001 68.868 0.223 0.000 0.963 342 T HN 0.138 nan 8.240 nan 0.000 0.545 343 E N 1.131 121.243 120.200 -0.146 0.000 2.330 343 E HA 0.184 4.525 4.350 -0.015 0.000 0.200 343 E C -0.144 176.422 176.600 -0.056 0.000 0.922 343 E CA 0.128 56.469 56.400 -0.098 0.000 0.935 343 E CB 0.742 30.359 29.700 -0.139 0.000 0.917 343 E HN 0.249 nan 8.360 nan 0.000 0.491 344 V N 1.006 120.899 119.914 -0.036 0.000 2.525 344 V HA 0.502 4.614 4.120 -0.015 0.000 0.299 344 V C 0.187 176.337 176.094 0.093 0.000 1.034 344 V CA -0.681 61.624 62.300 0.009 0.000 0.863 344 V CB 1.572 33.383 31.823 -0.020 0.000 0.999 344 V HN 0.235 nan 8.190 nan 0.000 0.423 345 G N 5.304 114.157 108.800 0.088 0.000 2.702 345 G HA2 0.709 4.661 3.960 -0.015 0.000 0.254 345 G HA3 0.709 4.661 3.960 -0.015 0.000 0.254 345 G C -2.791 172.113 174.900 0.007 0.000 1.380 345 G CA -1.354 43.828 45.100 0.137 0.000 1.042 345 G HN 0.540 nan 8.290 nan 0.000 0.557 346 P HA 0.295 nan 4.420 nan 0.000 0.279 346 P C -0.121 177.019 177.300 -0.267 0.000 1.252 346 P CA -0.355 62.347 63.100 -0.663 0.000 0.811 346 P CB 1.426 32.410 31.700 -1.194 0.000 1.035 347 L N 2.241 123.354 121.223 -0.184 0.000 2.464 347 L HA 0.087 4.418 4.340 -0.015 0.000 0.264 347 L C 2.353 179.131 176.870 -0.153 0.000 1.199 347 L CA -0.517 54.300 54.840 -0.038 0.000 0.818 347 L CB -0.044 42.055 42.059 0.066 0.000 1.102 347 L HN 0.317 nan 8.230 nan 0.000 0.473 348 I N 0.129 120.588 120.570 -0.185 0.000 2.185 348 I HA -0.223 3.938 4.170 -0.015 0.000 0.246 348 I C 0.799 176.582 176.117 -0.556 0.000 1.088 348 I CA 1.828 62.882 61.300 -0.411 0.000 1.347 348 I CB -0.291 37.164 38.000 -0.908 0.000 1.041 348 I HN 0.550 nan 8.210 nan 0.000 0.415 349 H N -0.868 117.733 119.070 -0.781 0.000 3.046 349 H HA 0.252 4.799 4.556 -0.015 0.000 0.361 349 H C -2.357 172.674 175.328 -0.496 0.000 1.235 349 H CA -1.336 54.189 56.048 -0.871 0.000 1.146 349 H CB 2.015 30.626 29.762 -1.918 0.000 1.859 349 H HN -0.252 nan 8.280 nan 0.000 0.548 350 P HA -0.137 nan 4.420 nan 0.000 0.218 350 P C 0.826 178.155 177.300 0.049 0.000 1.148 350 P CA 1.275 64.271 63.100 -0.173 0.000 0.822 350 P CB 0.499 32.062 31.700 -0.228 0.000 0.784 351 E N -1.318 119.071 120.200 0.316 0.000 2.110 351 E HA -0.220 4.121 4.350 -0.015 0.000 0.193 351 E C 2.176 178.901 176.600 0.208 0.000 0.988 351 E CA 0.892 57.436 56.400 0.240 0.000 0.804 351 E CB -0.508 29.355 29.700 0.270 0.000 0.745 351 E HN 0.367 nan 8.360 nan 0.000 0.458 352 H N 0.274 119.363 119.070 0.031 0.000 2.428 352 H HA -0.057 4.490 4.556 -0.015 0.000 0.296 352 H C 1.879 177.268 175.328 0.101 0.000 1.062 352 H CA 0.932 57.045 56.048 0.109 0.000 1.350 352 H CB 0.002 29.762 29.762 -0.004 0.000 1.403 352 H HN 0.091 nan 8.280 nan 0.000 0.533 353 L N 0.629 121.846 121.223 -0.009 0.000 2.046 353 L HA -0.140 4.191 4.340 -0.015 0.000 0.208 353 L C 2.395 179.254 176.870 -0.018 0.000 1.077 353 L CA 1.996 56.812 54.840 -0.040 0.000 0.747 353 L CB -0.884 41.154 42.059 -0.035 0.000 0.896 353 L HN 0.438 nan 8.230 nan 0.000 0.432 354 Q N -0.872 118.935 119.800 0.011 0.000 2.084 354 Q HA -0.233 4.098 4.340 -0.015 0.000 0.202 354 Q C 2.461 178.472 176.000 0.019 0.000 0.978 354 Q CA 1.374 57.190 55.803 0.022 0.000 0.844 354 Q CB -0.184 28.577 28.738 0.039 0.000 0.898 354 Q HN 0.456 nan 8.270 nan 0.000 0.426 355 R N -0.201 120.316 120.500 0.029 0.000 2.075 355 R HA -0.104 4.227 4.340 -0.015 0.000 0.232 355 R C 2.156 178.506 176.300 0.083 0.000 1.126 355 R CA 1.379 57.508 56.100 0.048 0.000 0.963 355 R CB -0.228 30.153 30.300 0.135 0.000 0.858 355 R HN 0.224 nan 8.270 nan 0.000 0.435 356 V N 1.491 121.412 119.914 0.012 0.000 2.295 356 V HA -0.241 3.871 4.120 -0.015 0.000 0.246 356 V C 2.446 178.631 176.094 0.151 0.000 1.049 356 V CA 1.521 63.885 62.300 0.105 0.000 1.024 356 V CB -0.393 31.420 31.823 -0.017 0.000 0.648 356 V HN 0.322 nan 8.190 nan 0.000 0.447 357 L N 0.367 121.639 121.223 0.081 0.000 2.191 357 L HA -0.102 4.229 4.340 -0.015 0.000 0.212 357 L C 2.542 179.457 176.870 0.075 0.000 1.103 357 L CA 1.447 56.339 54.840 0.087 0.000 0.769 357 L CB -0.956 41.135 42.059 0.054 0.000 0.908 357 L HN 0.493 nan 8.230 nan 0.000 0.438 358 G N -1.117 107.699 108.800 0.027 0.000 2.422 358 G HA2 -0.283 3.669 3.960 -0.015 0.000 0.218 358 G HA3 -0.283 3.669 3.960 -0.015 0.000 0.218 358 G C 1.317 176.165 174.900 -0.088 0.000 1.146 358 G CA 0.522 45.585 45.100 -0.061 0.000 0.769 358 G HN 0.316 nan 8.290 nan 0.000 0.547 359 Y N 0.038 120.364 120.300 0.043 0.000 2.263 359 Y HA -0.019 4.523 4.550 -0.014 0.000 0.292 359 Y C 2.981 178.897 175.900 0.026 0.000 1.130 359 Y CA 0.464 58.582 58.100 0.030 0.000 1.179 359 Y CB -0.008 38.478 38.460 0.042 0.000 0.998 359 Y HN 0.043 nan 8.280 nan 0.000 0.532 360 V N 0.074 120.137 119.914 0.249 0.000 2.332 360 V HA -0.267 3.844 4.120 -0.015 0.000 0.248 360 V C 2.135 178.371 176.094 0.237 0.000 1.055 360 V CA 1.883 64.372 62.300 0.315 0.000 1.038 360 V CB -0.368 31.641 31.823 0.310 0.000 0.651 360 V HN 0.388 nan 8.190 nan 0.000 0.450 361 E N 0.132 120.415 120.200 0.138 0.000 2.106 361 E HA -0.147 4.194 4.350 -0.015 0.000 0.192 361 E C 2.356 178.986 176.600 0.050 0.000 0.984 361 E CA 1.412 57.867 56.400 0.092 0.000 0.806 361 E CB -0.449 29.279 29.700 0.048 0.000 0.750 361 E HN 0.579 nan 8.360 nan 0.000 0.458 362 A N 1.068 123.899 122.820 0.018 0.000 1.902 362 A HA -0.075 4.236 4.320 -0.015 0.000 0.217 362 A C 2.465 180.028 177.584 -0.035 0.000 1.181 362 A CA 1.878 53.912 52.037 -0.006 0.000 0.623 362 A CB -1.021 17.978 19.000 -0.002 0.000 0.818 362 A HN 0.331 nan 8.150 nan 0.000 0.443 363 G N -0.067 108.660 108.800 -0.121 0.000 2.433 363 G HA2 -0.253 3.698 3.960 -0.015 0.000 0.216 363 G HA3 -0.253 3.698 3.960 -0.015 0.000 0.216 363 G C 1.664 176.479 174.900 -0.140 0.000 1.186 363 G CA 1.176 46.062 45.100 -0.357 0.000 0.779 363 G HN 0.577 nan 8.290 nan 0.000 0.543 364 K N -0.155 120.287 120.400 0.070 0.000 2.063 364 K HA -0.070 4.241 4.320 -0.015 0.000 0.208 364 K C 2.572 179.226 176.600 0.089 0.000 1.048 364 K CA 1.171 57.570 56.287 0.187 0.000 0.928 364 K CB -0.176 32.452 32.500 0.214 0.000 0.713 364 K HN 0.144 nan 8.250 nan 0.000 0.442 365 R N 1.559 122.091 120.500 0.053 0.000 2.115 365 R HA -0.141 4.190 4.340 -0.015 0.000 0.230 365 R C 1.743 178.058 176.300 0.024 0.000 1.111 365 R CA 1.695 57.816 56.100 0.035 0.000 0.976 365 R CB 0.072 30.385 30.300 0.022 0.000 0.870 365 R HN 0.392 nan 8.270 nan 0.000 0.445 366 E N -1.350 118.856 120.200 0.010 0.000 2.476 366 E HA 0.069 4.410 4.350 -0.015 0.000 0.191 366 E C 0.651 177.262 176.600 0.018 0.000 1.064 366 E CA 0.558 56.964 56.400 0.009 0.000 0.866 366 E CB 0.613 30.312 29.700 -0.001 0.000 0.952 366 E HN 0.417 nan 8.360 nan 0.000 0.492 367 G N 0.599 109.419 108.800 0.034 0.000 2.179 367 G HA2 -0.268 3.683 3.960 -0.015 0.000 0.220 367 G HA3 -0.268 3.683 3.960 -0.015 0.000 0.220 367 G C 0.385 175.328 174.900 0.072 0.000 0.990 367 G CA -0.179 44.951 45.100 0.049 0.000 0.646 367 G HN 0.649 nan 8.290 nan 0.000 0.517 368 A N 0.696 123.557 122.820 0.068 0.000 2.440 368 A HA 0.646 4.958 4.320 -0.015 0.000 0.251 368 A C 0.780 178.551 177.584 0.312 0.000 1.089 368 A CA 0.019 52.139 52.037 0.138 0.000 0.779 368 A CB 0.244 19.211 19.000 -0.055 0.000 1.022 368 A HN 0.406 nan 8.150 nan 0.000 0.492 369 R N 1.581 122.260 120.500 0.297 0.000 2.216 369 R HA 0.194 4.525 4.340 -0.015 0.000 0.332 369 R C -0.874 175.561 176.300 0.225 0.000 1.056 369 R CA -0.628 55.611 56.100 0.231 0.000 0.901 369 R CB 0.697 31.083 30.300 0.143 0.000 1.039 369 R HN 0.601 nan 8.270 nan 0.000 0.456 370 L N 5.201 126.463 121.223 0.065 0.000 2.361 370 L HA 0.106 4.437 4.340 -0.015 0.000 0.278 370 L C 0.579 177.333 176.870 -0.193 0.000 1.113 370 L CA 0.536 55.162 54.840 -0.357 0.000 0.849 370 L CB 0.652 42.495 42.059 -0.359 0.000 1.155 370 L HN 0.690 nan 8.230 nan 0.000 0.452 371 L N 5.181 126.280 121.223 -0.207 0.000 2.515 371 L HA 0.351 4.683 4.340 -0.015 0.000 0.223 371 L C 0.072 176.869 176.870 -0.122 0.000 1.079 371 L CA 0.096 54.871 54.840 -0.107 0.000 0.857 371 L CB 0.370 42.395 42.059 -0.056 0.000 1.050 371 L HN 0.505 nan 8.230 nan 0.000 0.476 372 V N -0.962 118.847 119.914 -0.174 0.000 3.174 372 V HA 0.606 4.717 4.120 -0.015 0.000 0.280 372 V C -0.087 175.905 176.094 -0.170 0.000 1.554 372 V CA 0.030 62.243 62.300 -0.144 0.000 1.016 372 V CB 1.382 33.134 31.823 -0.117 0.000 1.197 372 V HN 0.413 nan 8.190 nan 0.000 0.453 373 G N 3.656 112.376 108.800 -0.133 0.000 2.512 373 G HA2 0.366 4.317 3.960 -0.015 0.000 0.254 373 G HA3 0.366 4.317 3.960 -0.015 0.000 0.254 373 G C 1.446 176.281 174.900 -0.109 0.000 1.199 373 G CA 0.973 46.007 45.100 -0.111 0.000 0.941 373 G HN 2.804 nan 8.290 nan 0.000 0.569 374 G N -0.802 107.955 108.800 -0.071 0.000 2.141 374 G HA2 0.295 4.246 3.960 -0.015 0.000 0.242 374 G HA3 0.295 4.246 3.960 -0.015 0.000 0.242 374 G C 0.158 175.071 174.900 0.021 0.000 0.982 374 G CA 1.812 46.896 45.100 -0.027 0.000 0.662 374 G HN 2.361 nan 8.290 nan 0.000 0.527 375 E N -1.560 118.648 120.200 0.013 0.000 2.429 375 E HA 0.601 4.942 4.350 -0.015 0.000 0.280 375 E C -0.283 176.332 176.600 0.024 0.000 1.068 375 E CA -1.376 55.037 56.400 0.022 0.000 0.837 375 E CB 0.775 30.482 29.700 0.010 0.000 1.357 375 E HN 0.188 nan 8.360 nan 0.000 0.455 376 R N 0.327 120.845 120.500 0.031 0.000 2.638 376 R HA 0.278 4.609 4.340 -0.015 0.000 0.268 376 R C -0.063 176.258 176.300 0.036 0.000 1.006 376 R CA 0.695 56.822 56.100 0.044 0.000 1.088 376 R CB 0.385 30.711 30.300 0.043 0.000 0.950 376 R HN 0.558 nan 8.270 nan 0.000 0.419 377 A N 2.790 125.645 122.820 0.058 0.000 2.388 377 A HA 0.128 4.439 4.320 -0.015 0.000 0.257 377 A C 0.381 177.961 177.584 -0.006 0.000 1.095 377 A CA -0.178 51.871 52.037 0.019 0.000 0.791 377 A CB 0.623 19.637 19.000 0.024 0.000 1.029 377 A HN 0.848 nan 8.150 nan 0.000 0.489 378 K N 0.262 120.642 120.400 -0.033 0.000 2.240 378 K HA 0.121 4.433 4.320 -0.015 0.000 0.202 378 K C -0.208 176.348 176.600 -0.073 0.000 1.053 378 K CA 1.089 57.352 56.287 -0.040 0.000 0.973 378 K CB 0.336 32.818 32.500 -0.031 0.000 0.924 378 K HN 0.706 nan 8.250 nan 0.000 0.477 379 T N 0.948 115.453 114.554 -0.082 0.000 2.893 379 T HA 0.223 4.564 4.350 -0.015 0.000 0.293 379 T C -0.322 174.312 174.700 -0.110 0.000 1.027 379 T CA -0.904 61.136 62.100 -0.099 0.000 0.988 379 T CB 1.960 70.785 68.868 -0.071 0.000 1.043 379 T HN 0.179 nan 8.240 nan 0.000 0.461 380 S N 1.424 117.036 115.700 -0.147 0.000 2.634 380 S HA 0.357 4.818 4.470 -0.015 0.000 0.261 380 S C 1.118 175.689 174.600 -0.048 0.000 1.271 380 S CA -0.793 57.341 58.200 -0.110 0.000 0.985 380 S CB -0.082 62.999 63.200 -0.198 0.000 0.968 380 S HN 0.754 nan 8.310 nan 0.000 0.568 381 F N -0.736 119.164 119.950 -0.084 0.000 2.771 381 F HA 0.350 4.869 4.527 -0.014 0.000 0.299 381 F C 1.838 177.609 175.800 -0.049 0.000 1.177 381 F CA -0.251 57.712 58.000 -0.062 0.000 1.450 381 F CB -0.150 38.818 39.000 -0.052 0.000 1.114 381 F HN 0.255 nan 8.300 nan 0.000 0.587 382 R N 0.851 120.967 120.500 -0.640 0.000 2.335 382 R HA 0.312 4.643 4.340 -0.015 0.000 0.210 382 R C 1.555 177.700 176.300 -0.258 0.000 0.892 382 R CA 0.655 56.442 56.100 -0.522 0.000 1.048 382 R CB 0.154 30.084 30.300 -0.618 0.000 1.067 382 R HN 0.505 nan 8.270 nan 0.000 0.524 383 G N 1.599 110.279 108.800 -0.200 0.000 2.159 383 G HA2 -0.265 3.686 3.960 -0.015 0.000 0.227 383 G HA3 -0.265 3.686 3.960 -0.015 0.000 0.227 383 G C -0.045 174.781 174.900 -0.124 0.000 0.986 383 G CA 0.141 45.164 45.100 -0.128 0.000 0.651 383 G HN 0.371 nan 8.290 nan 0.000 0.523 384 E N 0.878 120.984 120.200 -0.156 0.000 2.331 384 E HA 0.338 4.679 4.350 -0.015 0.000 0.272 384 E C -0.488 176.039 176.600 -0.122 0.000 1.036 384 E CA -0.619 55.703 56.400 -0.129 0.000 0.864 384 E CB 0.512 30.129 29.700 -0.139 0.000 1.035 384 E HN 0.160 nan 8.360 nan 0.000 0.408 385 D N 4.243 124.591 120.400 -0.088 0.000 2.383 385 D HA 0.023 4.654 4.640 -0.015 0.000 0.252 385 D C 0.340 176.586 176.300 -0.091 0.000 1.166 385 D CA 0.113 54.068 54.000 -0.075 0.000 0.879 385 D CB 0.806 41.580 40.800 -0.042 0.000 1.164 385 D HN 0.487 nan 8.370 nan 0.000 0.462 386 L N 3.016 124.166 121.223 -0.122 0.000 2.808 386 L HA -0.006 4.325 4.340 -0.015 0.000 0.246 386 L C 2.258 179.152 176.870 0.039 0.000 1.153 386 L CA -0.126 54.619 54.840 -0.158 0.000 0.956 386 L CB 0.091 41.850 42.059 -0.501 0.000 1.270 386 L HN 0.367 nan 8.230 nan 0.000 0.528 387 S N 0.079 115.792 115.700 0.021 0.000 2.465 387 S HA -0.182 4.279 4.470 -0.015 0.000 0.241 387 S C 1.817 176.454 174.600 0.062 0.000 1.000 387 S CA 0.890 59.116 58.200 0.043 0.000 0.964 387 S CB -0.270 62.939 63.200 0.015 0.000 0.763 387 S HN 0.491 nan 8.310 nan 0.000 0.512 388 R N 0.899 121.445 120.500 0.076 0.000 2.317 388 R HA 0.299 4.630 4.340 -0.015 0.000 0.208 388 R C 1.057 177.400 176.300 0.072 0.000 0.914 388 R CA 0.337 56.473 56.100 0.061 0.000 1.060 388 R CB 0.292 30.620 30.300 0.047 0.000 1.015 388 R HN 0.487 nan 8.270 nan 0.000 0.498 389 G N -0.053 108.847 108.800 0.167 0.000 2.597 389 G HA2 0.126 4.078 3.960 -0.015 0.000 0.317 389 G HA3 0.126 4.078 3.960 -0.015 0.000 0.317 389 G C -0.333 174.541 174.900 -0.043 0.000 1.230 389 G CA -0.715 44.420 45.100 0.058 0.000 0.996 389 G HN 0.058 nan 8.290 nan 0.000 0.490 390 N N 0.403 118.936 118.700 -0.279 0.000 3.091 390 N HA 0.087 4.818 4.740 -0.015 0.000 0.301 390 N C -1.011 174.360 175.510 -0.232 0.000 1.325 390 N CA 0.178 53.099 53.050 -0.215 0.000 1.143 390 N CB 0.052 38.397 38.487 -0.237 0.000 1.450 390 N HN 0.354 nan 8.380 nan 0.000 0.542 391 Y N 0.622 120.907 120.300 -0.025 0.000 2.365 391 Y HA 0.246 4.787 4.550 -0.015 0.000 0.340 391 Y C 0.369 176.265 175.900 -0.007 0.000 1.016 391 Y CA -0.758 57.334 58.100 -0.014 0.000 1.196 391 Y CB 0.815 39.268 38.460 -0.012 0.000 1.167 391 Y HN 0.125 nan 8.280 nan 0.000 0.509 392 L N 4.894 126.196 121.223 0.132 0.000 2.322 392 L HA 0.537 4.868 4.340 -0.015 0.000 0.281 392 L C -1.055 175.852 176.870 0.063 0.000 1.014 392 L CA -0.695 54.195 54.840 0.084 0.000 0.815 392 L CB 1.051 43.152 42.059 0.069 0.000 1.247 392 L HN 0.544 nan 8.230 nan 0.000 0.421 393 L N 6.207 127.445 121.223 0.024 0.000 2.426 393 L HA 0.321 4.652 4.340 -0.015 0.000 0.271 393 L C -1.892 174.932 176.870 -0.077 0.000 1.169 393 L CA -1.644 53.174 54.840 -0.037 0.000 0.836 393 L CB 0.323 42.351 42.059 -0.052 0.000 1.112 393 L HN 0.510 nan 8.230 nan 0.000 0.465 394 P HA -0.004 nan 4.420 nan 0.000 0.262 394 P C -0.951 176.251 177.300 -0.162 0.000 1.182 394 P CA 0.401 63.277 63.100 -0.374 0.000 0.761 394 P CB 0.500 31.600 31.700 -1.000 0.000 0.795 395 T N 2.801 117.400 114.554 0.076 0.000 2.829 395 T HA 0.504 4.845 4.350 -0.015 0.000 0.280 395 T C -0.536 174.244 174.700 0.134 0.000 0.999 395 T CA -0.430 61.699 62.100 0.049 0.000 0.983 395 T CB 1.030 69.937 68.868 0.066 0.000 0.968 395 T HN -0.039 nan 8.240 nan 0.000 0.446 396 V N 3.735 123.635 119.914 -0.024 0.000 2.577 396 V HA 0.614 4.725 4.120 -0.015 0.000 0.303 396 V C -1.115 174.926 176.094 -0.088 0.000 1.042 396 V CA -0.876 61.447 62.300 0.039 0.000 0.872 396 V CB 1.399 33.251 31.823 0.048 0.000 0.998 396 V HN 0.815 nan 8.190 nan 0.000 0.423 397 F N 2.475 122.470 119.950 0.076 0.000 2.579 397 F HA 0.730 5.248 4.527 -0.015 0.000 0.324 397 F C -0.014 175.846 175.800 0.101 0.000 1.058 397 F CA -0.954 57.094 58.000 0.080 0.000 0.944 397 F CB 2.281 41.330 39.000 0.081 0.000 1.245 397 F HN 0.170 nan 8.300 nan 0.000 0.477 398 V N 1.658 121.782 119.914 0.350 0.000 2.417 398 V HA 0.849 4.960 4.120 -0.015 0.000 0.291 398 V C 0.050 176.287 176.094 0.238 0.000 1.024 398 V CA -0.135 62.346 62.300 0.302 0.000 0.861 398 V CB 1.008 33.004 31.823 0.287 0.000 0.985 398 V HN 0.930 nan 8.190 nan 0.000 0.436 399 G N 4.196 113.108 108.800 0.185 0.000 2.846 399 G HA2 0.674 4.625 3.960 -0.015 0.000 0.299 399 G HA3 0.674 4.625 3.960 -0.015 0.000 0.299 399 G C -1.376 173.561 174.900 0.061 0.000 1.242 399 G CA -0.486 44.675 45.100 0.102 0.000 0.800 399 G HN 0.526 nan 8.290 nan 0.000 0.538 400 E N -0.613 119.609 120.200 0.036 0.000 2.277 400 E HA 0.280 4.622 4.350 -0.015 0.000 0.266 400 E C 0.223 176.833 176.600 0.017 0.000 0.901 400 E CA -0.806 55.599 56.400 0.010 0.000 0.782 400 E CB 2.438 32.138 29.700 -0.000 0.000 1.228 400 E HN 0.398 nan 8.360 nan 0.000 0.424 401 N N 0.453 119.138 118.700 -0.024 0.000 2.364 401 N HA -0.139 4.592 4.740 -0.015 0.000 0.183 401 N C 0.832 176.385 175.510 0.072 0.000 1.022 401 N CA 1.349 54.394 53.050 -0.008 0.000 0.883 401 N CB 0.053 38.499 38.487 -0.068 0.000 0.965 401 N HN 0.473 nan 8.380 nan 0.000 0.438 402 H N -1.516 117.571 119.070 0.028 0.000 2.539 402 H HA 0.187 4.734 4.556 -0.015 0.000 0.267 402 H C 0.143 175.483 175.328 0.021 0.000 0.982 402 H CA -0.538 55.524 56.048 0.023 0.000 1.146 402 H CB 0.267 30.040 29.762 0.017 0.000 1.382 402 H HN 0.204 nan 8.280 nan 0.000 0.577 403 M N 0.761 120.437 119.600 0.127 0.000 2.240 403 M HA -0.019 4.452 4.480 -0.015 0.000 0.333 403 M C 1.744 178.083 176.300 0.066 0.000 1.110 403 M CA 0.366 55.707 55.300 0.069 0.000 1.173 403 M CB 1.104 33.717 32.600 0.021 0.000 1.458 403 M HN 0.105 nan 8.290 nan 0.000 0.458 404 K N 2.103 122.539 120.400 0.060 0.000 2.103 404 K HA -0.170 4.141 4.320 -0.015 0.000 0.207 404 K C 1.479 178.137 176.600 0.097 0.000 1.048 404 K CA 1.671 58.017 56.287 0.098 0.000 0.930 404 K CB -0.314 32.257 32.500 0.118 0.000 0.716 404 K HN 0.785 nan 8.250 nan 0.000 0.444 405 I N -2.687 117.905 120.570 0.037 0.000 2.916 405 I HA -0.022 4.140 4.170 -0.015 0.000 0.267 405 I C 1.829 177.927 176.117 -0.032 0.000 1.263 405 I CA 1.127 62.410 61.300 -0.028 0.000 1.471 405 I CB -0.110 37.792 38.000 -0.163 0.000 1.089 405 I HN -0.009 nan 8.210 nan 0.000 0.468 406 A N 0.213 123.041 122.820 0.013 0.000 2.115 406 A HA 0.140 4.451 4.320 -0.015 0.000 0.211 406 A C 2.193 179.821 177.584 0.074 0.000 1.169 406 A CA 0.169 52.230 52.037 0.041 0.000 0.787 406 A CB -0.031 19.003 19.000 0.056 0.000 0.858 406 A HN 0.406 nan 8.150 nan 0.000 0.474 407 Q N 0.273 120.126 119.800 0.088 0.000 2.391 407 Q HA 0.138 4.469 4.340 -0.015 0.000 0.211 407 Q C -0.325 175.778 176.000 0.171 0.000 0.908 407 Q CA 0.556 56.434 55.803 0.124 0.000 0.920 407 Q CB 0.522 29.322 28.738 0.104 0.000 1.056 407 Q HN 0.733 nan 8.270 nan 0.000 0.523 408 E N 0.993 121.259 120.200 0.110 0.000 2.195 408 E HA 0.249 4.590 4.350 -0.015 0.000 0.271 408 E C -0.869 175.686 176.600 -0.076 0.000 0.923 408 E CA -0.416 56.051 56.400 0.112 0.000 0.790 408 E CB 1.807 31.582 29.700 0.124 0.000 1.155 408 E HN 0.012 nan 8.360 nan 0.000 0.402 409 E N 2.651 122.834 120.200 -0.028 0.000 2.324 409 E HA 0.024 4.365 4.350 -0.015 0.000 0.271 409 E C 0.194 176.661 176.600 -0.222 0.000 1.028 409 E CA 0.110 56.415 56.400 -0.158 0.000 0.890 409 E CB 0.548 30.133 29.700 -0.191 0.000 1.004 409 E HN 0.529 nan 8.360 nan 0.000 0.431 410 I N 4.130 124.579 120.570 -0.201 0.000 3.081 410 I HA 0.005 4.166 4.170 -0.015 0.000 0.274 410 I C 0.358 176.615 176.117 0.233 0.000 1.178 410 I CA -0.112 61.077 61.300 -0.186 0.000 1.460 410 I CB 0.230 38.119 38.000 -0.185 0.000 1.137 410 I HN 0.669 nan 8.210 nan 0.000 0.443 411 F N 2.163 122.138 119.950 0.043 0.000 3.039 411 F HA -0.170 4.347 4.527 -0.016 0.000 0.287 411 F C 0.294 176.289 175.800 0.325 0.000 0.956 411 F CA 0.561 58.669 58.000 0.179 0.000 0.971 411 F CB -1.131 38.040 39.000 0.285 0.000 0.943 411 F HN 0.152 nan 8.300 nan 0.000 0.766 412 G N 0.197 109.090 108.800 0.154 0.000 2.649 412 G HA2 0.605 4.557 3.960 -0.015 0.000 0.290 412 G HA3 0.605 4.557 3.960 -0.015 0.000 0.290 412 G C -3.067 171.892 174.900 0.098 0.000 1.426 412 G CA -0.685 44.509 45.100 0.156 0.000 0.794 412 G HN -0.103 nan 8.290 nan 0.000 0.483 413 P HA 0.258 nan 4.420 nan 0.000 0.231 413 P C -0.587 176.905 177.300 0.321 0.000 1.756 413 P CA 0.020 63.286 63.100 0.277 0.000 0.990 413 P CB 0.162 32.039 31.700 0.294 0.000 1.973 414 V N 3.023 123.052 119.914 0.192 0.000 2.483 414 V HA 0.359 4.470 4.120 -0.015 0.000 0.297 414 V C -0.069 176.101 176.094 0.127 0.000 1.027 414 V CA -0.857 61.572 62.300 0.216 0.000 0.855 414 V CB 2.204 34.160 31.823 0.221 0.000 0.995 414 V HN 0.143 nan 8.190 nan 0.000 0.424 415 L N 5.546 126.864 121.223 0.159 0.000 2.346 415 L HA 0.854 5.185 4.340 -0.015 0.000 0.274 415 L C -0.788 176.190 176.870 0.181 0.000 1.007 415 L CA -0.368 54.514 54.840 0.069 0.000 0.818 415 L CB 2.044 44.074 42.059 -0.049 0.000 1.284 415 L HN 0.478 nan 8.230 nan 0.000 0.424 416 V N 5.031 125.025 119.914 0.133 0.000 2.444 416 V HA 0.875 4.986 4.120 -0.015 0.000 0.294 416 V C -0.282 175.904 176.094 0.154 0.000 1.022 416 V CA -0.089 62.318 62.300 0.178 0.000 0.850 416 V CB 1.434 33.327 31.823 0.117 0.000 0.992 416 V HN 1.073 nan 8.190 nan 0.000 0.426 417 A N 7.968 130.906 122.820 0.197 0.000 2.301 417 A HA 0.864 5.175 4.320 -0.015 0.000 0.298 417 A C -0.602 177.206 177.584 0.374 0.000 1.185 417 A CA -0.443 51.729 52.037 0.225 0.000 0.830 417 A CB 0.355 19.430 19.000 0.124 0.000 1.112 417 A HN 0.857 nan 8.150 nan 0.000 0.508 418 I N 4.236 125.039 120.570 0.387 0.000 2.533 418 I HA 0.404 4.565 4.170 -0.015 0.000 0.290 418 I C -2.405 173.932 176.117 0.366 0.000 1.056 418 I CA -2.181 59.298 61.300 0.298 0.000 1.057 418 I CB 3.008 41.109 38.000 0.167 0.000 1.240 418 I HN 0.484 nan 8.210 nan 0.000 0.423 419 P HA 0.396 nan 4.420 nan 0.000 0.282 419 P C -1.382 175.942 177.300 0.039 0.000 1.259 419 P CA -0.281 62.773 63.100 -0.077 0.000 0.826 419 P CB 1.177 32.516 31.700 -0.602 0.000 1.064 420 F N -0.992 118.943 119.950 -0.024 0.000 2.578 420 F HA 0.573 5.092 4.527 -0.014 0.000 0.311 420 F C 1.064 176.844 175.800 -0.034 0.000 1.094 420 F CA -1.248 56.725 58.000 -0.044 0.000 0.923 420 F CB 1.429 40.393 39.000 -0.060 0.000 1.230 420 F HN 0.220 nan 8.300 nan 0.000 0.450 421 K N 0.331 120.859 120.400 0.213 0.000 2.076 421 K HA 0.020 4.331 4.320 -0.015 0.000 0.204 421 K C -0.711 176.030 176.600 0.236 0.000 1.051 421 K CA 1.714 58.080 56.287 0.132 0.000 0.949 421 K CB -0.015 32.539 32.500 0.090 0.000 0.726 421 K HN 0.963 nan 8.250 nan 0.000 0.443 422 D N -2.681 117.942 120.400 0.373 0.000 2.692 422 D HA -0.044 4.587 4.640 -0.015 0.000 0.303 422 D C 0.289 176.784 176.300 0.325 0.000 1.278 422 D CA -0.683 53.537 54.000 0.367 0.000 0.852 422 D CB 0.551 41.472 40.800 0.203 0.000 1.375 422 D HN 0.010 nan 8.370 nan 0.000 0.453 423 E N 0.031 120.427 120.200 0.327 0.000 2.086 423 E HA -0.372 3.969 4.350 -0.015 0.000 0.200 423 E C 1.449 178.085 176.600 0.061 0.000 1.012 423 E CA 2.019 58.559 56.400 0.233 0.000 0.812 423 E CB 0.055 29.831 29.700 0.127 0.000 0.743 423 E HN 0.592 nan 8.360 nan 0.000 0.453 424 E N 0.389 120.625 120.200 0.060 0.000 2.070 424 E HA -0.305 4.036 4.350 -0.015 0.000 0.197 424 E C 2.124 178.727 176.600 0.005 0.000 1.004 424 E CA 1.754 58.170 56.400 0.026 0.000 0.805 424 E CB -0.176 29.545 29.700 0.035 0.000 0.744 424 E HN 0.407 nan 8.360 nan 0.000 0.451 425 E N -0.228 119.988 120.200 0.026 0.000 2.072 425 E HA -0.176 4.165 4.350 -0.015 0.000 0.191 425 E C 1.968 178.529 176.600 -0.066 0.000 0.985 425 E CA 0.954 57.366 56.400 0.020 0.000 0.801 425 E CB -0.193 29.563 29.700 0.093 0.000 0.750 425 E HN 0.367 nan 8.360 nan 0.000 0.452 426 A N 1.102 123.765 122.820 -0.262 0.000 1.908 426 A HA -0.181 4.131 4.320 -0.015 0.000 0.218 426 A C 2.141 179.555 177.584 -0.283 0.000 1.181 426 A CA 1.416 53.070 52.037 -0.639 0.000 0.627 426 A CB -0.672 17.369 19.000 -1.598 0.000 0.818 426 A HN 0.404 nan 8.150 nan 0.000 0.445 427 L N -0.192 120.937 121.223 -0.156 0.000 2.027 427 L HA -0.088 4.243 4.340 -0.015 0.000 0.206 427 L C 2.449 179.292 176.870 -0.045 0.000 1.074 427 L CA 2.437 57.233 54.840 -0.073 0.000 0.745 427 L CB -0.640 41.396 42.059 -0.037 0.000 0.898 427 L HN 0.477 nan 8.230 nan 0.000 0.433 428 R N -0.284 120.195 120.500 -0.035 0.000 2.080 428 R HA -0.201 4.130 4.340 -0.015 0.000 0.236 428 R C 2.320 178.614 176.300 -0.009 0.000 1.137 428 R CA 2.021 58.114 56.100 -0.013 0.000 0.943 428 R CB -0.199 30.098 30.300 -0.004 0.000 0.846 428 R HN 0.359 nan 8.270 nan 0.000 0.431 429 K N -0.146 120.241 120.400 -0.022 0.000 2.097 429 K HA -0.095 4.216 4.320 -0.015 0.000 0.206 429 K C 2.133 178.737 176.600 0.008 0.000 1.049 429 K CA 1.308 57.589 56.287 -0.011 0.000 0.933 429 K CB -0.148 32.348 32.500 -0.006 0.000 0.717 429 K HN 0.265 nan 8.250 nan 0.000 0.442 430 A N 2.048 124.862 122.820 -0.010 0.000 1.877 430 A HA -0.181 4.131 4.320 -0.015 0.000 0.216 430 A C 1.734 179.332 177.584 0.024 0.000 1.186 430 A CA 1.697 53.739 52.037 0.009 0.000 0.620 430 A CB -0.423 18.569 19.000 -0.013 0.000 0.822 430 A HN 0.224 nan 8.150 nan 0.000 0.443 431 N N 0.166 118.873 118.700 0.012 0.000 2.494 431 N HA -0.042 4.689 4.740 -0.015 0.000 0.182 431 N C -0.072 175.456 175.510 0.030 0.000 1.076 431 N CA 0.684 53.743 53.050 0.016 0.000 0.908 431 N CB -0.236 38.253 38.487 0.003 0.000 0.967 431 N HN 0.440 nan 8.380 nan 0.000 0.449 432 D N 0.983 121.407 120.400 0.041 0.000 2.688 432 D HA 0.057 4.689 4.640 -0.015 0.000 0.228 432 D C -0.310 176.039 176.300 0.081 0.000 1.116 432 D CA -0.043 53.995 54.000 0.063 0.000 1.023 432 D CB -0.359 40.492 40.800 0.085 0.000 1.100 432 D HN 0.193 nan 8.370 nan 0.000 0.487 433 T N -2.553 112.038 114.554 0.061 0.000 2.792 433 T HA 0.274 4.615 4.350 -0.015 0.000 0.303 433 T C 0.710 175.402 174.700 -0.013 0.000 1.310 433 T CA -0.957 61.180 62.100 0.063 0.000 1.007 433 T CB 1.125 70.083 68.868 0.151 0.000 1.335 433 T HN 0.107 nan 8.240 nan 0.000 0.504 434 K N -0.450 119.869 120.400 -0.134 0.000 2.459 434 K HA 0.177 4.489 4.320 -0.015 0.000 0.193 434 K C -0.312 176.089 176.600 -0.332 0.000 1.030 434 K CA 0.006 56.131 56.287 -0.270 0.000 1.026 434 K CB -0.345 31.919 32.500 -0.393 0.000 0.809 434 K HN 0.584 nan 8.250 nan 0.000 0.504 435 Y N 0.216 120.514 120.300 -0.003 0.000 2.480 435 Y HA 0.494 5.034 4.550 -0.016 0.000 0.323 435 Y C 1.071 176.959 175.900 -0.019 0.000 1.267 435 Y CA -0.702 57.392 58.100 -0.011 0.000 1.336 435 Y CB 1.905 40.364 38.460 -0.001 0.000 1.361 435 Y HN 0.067 nan 8.280 nan 0.000 0.518 436 G N 0.545 109.443 108.800 0.163 0.000 5.061 436 G HA2 0.188 4.140 3.960 -0.015 0.000 0.213 436 G HA3 0.188 4.140 3.960 -0.015 0.000 0.213 436 G C -0.550 174.347 174.900 -0.005 0.000 1.463 436 G CA -0.225 44.905 45.100 0.050 0.000 0.617 436 G HN 0.506 nan 8.290 nan 0.000 0.289 437 L N 0.690 121.911 121.223 -0.003 0.000 2.115 437 L HA 0.856 5.187 4.340 -0.015 0.000 0.200 437 L C 1.194 178.003 176.870 -0.101 0.000 1.094 437 L CA 1.892 56.686 54.840 -0.076 0.000 0.769 437 L CB -0.027 41.998 42.059 -0.057 0.000 0.931 437 L HN 0.427 nan 8.230 nan 0.000 0.455 438 A N -1.462 121.327 122.820 -0.052 0.000 2.485 438 A HA 0.900 5.212 4.320 -0.015 0.000 0.292 438 A C -1.403 176.107 177.584 -0.123 0.000 1.147 438 A CA -0.072 51.904 52.037 -0.101 0.000 0.750 438 A CB 1.319 20.305 19.000 -0.024 0.000 1.331 438 A HN 0.501 nan 8.150 nan 0.000 0.419 439 A N -0.298 122.340 122.820 -0.304 0.000 2.574 439 A HA 0.726 5.037 4.320 -0.015 0.000 0.297 439 A C -2.024 175.314 177.584 -0.411 0.000 1.062 439 A CA -0.395 51.527 52.037 -0.190 0.000 0.686 439 A CB 0.897 19.844 19.000 -0.089 0.000 1.285 439 A HN 0.990 nan 8.150 nan 0.000 0.403 440 Y N 0.299 120.670 120.300 0.118 0.000 2.391 440 Y HA 0.584 5.126 4.550 -0.013 0.000 0.341 440 Y C -0.190 175.718 175.900 0.014 0.000 0.965 440 Y CA -0.962 57.186 58.100 0.080 0.000 1.067 440 Y CB 2.367 40.965 38.460 0.229 0.000 1.199 440 Y HN 0.411 nan 8.280 nan 0.000 0.450 441 V N 4.480 124.336 119.914 -0.096 0.000 2.444 441 V HA 0.405 4.517 4.120 -0.015 0.000 0.294 441 V C -1.090 174.846 176.094 -0.265 0.000 1.022 441 V CA -1.015 61.268 62.300 -0.029 0.000 0.850 441 V CB 0.987 32.805 31.823 -0.008 0.000 0.992 441 V HN 0.507 nan 8.190 nan 0.000 0.426 442 F N 2.919 122.996 119.950 0.212 0.000 2.347 442 F HA 0.726 5.246 4.527 -0.013 0.000 0.366 442 F C 0.404 176.336 175.800 0.219 0.000 1.107 442 F CA -0.297 57.803 58.000 0.166 0.000 1.058 442 F CB 1.895 40.958 39.000 0.105 0.000 1.236 442 F HN 0.481 nan 8.300 nan 0.000 0.456 443 T N 2.251 116.930 114.554 0.208 0.000 2.957 443 T HA 0.305 4.646 4.350 -0.015 0.000 0.336 443 T C 0.431 175.150 174.700 0.033 0.000 1.462 443 T CA -0.621 61.553 62.100 0.123 0.000 1.073 443 T CB 1.252 70.081 68.868 -0.065 0.000 1.319 443 T HN 0.684 nan 8.240 nan 0.000 0.485 444 R N 1.097 121.615 120.500 0.030 0.000 2.280 444 R HA 0.135 4.466 4.340 -0.015 0.000 0.195 444 R C 0.411 176.701 176.300 -0.017 0.000 0.935 444 R CA -0.106 56.003 56.100 0.015 0.000 1.033 444 R CB 0.225 30.545 30.300 0.035 0.000 0.964 444 R HN 0.580 nan 8.270 nan 0.000 0.489 445 D N 1.594 121.963 120.400 -0.052 0.000 2.358 445 D HA -0.066 4.565 4.640 -0.015 0.000 0.258 445 D C 1.107 177.370 176.300 -0.062 0.000 1.223 445 D CA -0.106 53.856 54.000 -0.064 0.000 0.886 445 D CB 1.105 41.841 40.800 -0.108 0.000 1.120 445 D HN -0.074 nan 8.370 nan 0.000 0.482 446 L N 5.481 126.695 121.223 -0.015 0.000 1.956 446 L HA -0.231 4.100 4.340 -0.015 0.000 0.216 446 L C 1.963 178.875 176.870 0.070 0.000 1.073 446 L CA 1.943 56.806 54.840 0.040 0.000 0.762 446 L CB -0.496 41.598 42.059 0.058 0.000 0.889 446 L HN 0.513 nan 8.230 nan 0.000 0.433 447 E N -0.882 119.337 120.200 0.031 0.000 2.110 447 E HA -0.263 4.078 4.350 -0.015 0.000 0.193 447 E C 2.303 178.892 176.600 -0.019 0.000 0.988 447 E CA 1.163 57.579 56.400 0.026 0.000 0.804 447 E CB -0.284 29.416 29.700 -0.001 0.000 0.745 447 E HN 0.470 nan 8.360 nan 0.000 0.458 448 R N 1.031 121.480 120.500 -0.086 0.000 2.073 448 R HA -0.156 4.176 4.340 -0.015 0.000 0.234 448 R C 2.291 178.488 176.300 -0.172 0.000 1.134 448 R CA 1.370 57.370 56.100 -0.166 0.000 0.952 448 R CB -0.243 29.877 30.300 -0.300 0.000 0.850 448 R HN 0.152 nan 8.270 nan 0.000 0.433 449 A N 1.022 123.735 122.820 -0.179 0.000 1.851 449 A HA -0.216 4.095 4.320 -0.015 0.000 0.216 449 A C 2.020 179.461 177.584 -0.239 0.000 1.195 449 A CA 1.694 53.594 52.037 -0.228 0.000 0.622 449 A CB -1.073 17.757 19.000 -0.283 0.000 0.831 449 A HN 0.506 nan 8.150 nan 0.000 0.444 450 H N -1.137 117.887 119.070 -0.077 0.000 2.421 450 H HA -0.074 4.473 4.556 -0.015 0.000 0.298 450 H C 2.277 177.567 175.328 -0.063 0.000 1.087 450 H CA 1.667 57.676 56.048 -0.065 0.000 1.330 450 H CB -0.105 29.624 29.762 -0.054 0.000 1.388 450 H HN 0.551 nan 8.280 nan 0.000 0.526 451 R N 0.654 121.172 120.500 0.030 0.000 2.066 451 R HA -0.053 4.278 4.340 -0.015 0.000 0.232 451 R C 2.433 178.715 176.300 -0.030 0.000 1.131 451 R CA 0.694 56.791 56.100 -0.004 0.000 0.955 451 R CB -0.117 30.169 30.300 -0.022 0.000 0.851 451 R HN 0.180 nan 8.270 nan 0.000 0.432 452 L N 0.251 121.440 121.223 -0.057 0.000 2.046 452 L HA -0.108 4.223 4.340 -0.015 0.000 0.208 452 L C 2.691 179.527 176.870 -0.057 0.000 1.077 452 L CA 1.218 56.027 54.840 -0.052 0.000 0.747 452 L CB -0.555 41.475 42.059 -0.049 0.000 0.896 452 L HN 0.338 nan 8.230 nan 0.000 0.432 453 A N 0.007 122.781 122.820 -0.078 0.000 1.908 453 A HA -0.255 4.056 4.320 -0.015 0.000 0.218 453 A C 2.202 179.750 177.584 -0.060 0.000 1.181 453 A CA 1.905 53.889 52.037 -0.089 0.000 0.627 453 A CB -0.690 18.241 19.000 -0.115 0.000 0.818 453 A HN 0.344 nan 8.150 nan 0.000 0.445 454 L N -0.560 120.644 121.223 -0.032 0.000 2.109 454 L HA -0.058 4.273 4.340 -0.015 0.000 0.207 454 L C 1.932 178.783 176.870 -0.030 0.000 1.086 454 L CA 2.062 56.888 54.840 -0.024 0.000 0.760 454 L CB -0.435 41.619 42.059 -0.007 0.000 0.910 454 L HN 0.339 nan 8.230 nan 0.000 0.437 455 E N -0.262 119.920 120.200 -0.030 0.000 2.318 455 E HA 0.078 4.420 4.350 -0.015 0.000 0.193 455 E C 0.748 177.329 176.600 -0.032 0.000 0.998 455 E CA 0.072 56.456 56.400 -0.028 0.000 0.859 455 E CB -0.117 29.569 29.700 -0.023 0.000 0.812 455 E HN 0.398 nan 8.360 nan 0.000 0.492 456 L N 2.703 123.902 121.223 -0.041 0.000 2.477 456 L HA 0.023 4.354 4.340 -0.015 0.000 0.272 456 L C 0.405 177.247 176.870 -0.047 0.000 1.157 456 L CA 0.208 55.022 54.840 -0.042 0.000 0.889 456 L CB 0.227 42.254 42.059 -0.053 0.000 1.158 456 L HN -0.161 nan 8.230 nan 0.000 0.473 457 E N 4.257 124.436 120.200 -0.035 0.000 1.865 457 E HA 0.474 4.815 4.350 -0.015 0.000 0.269 457 E C -0.317 176.258 176.600 -0.041 0.000 1.177 457 E CA -0.276 56.103 56.400 -0.036 0.000 0.932 457 E CB 0.608 30.294 29.700 -0.022 0.000 1.066 457 E HN 0.632 nan 8.360 nan 0.000 0.405 458 A N 1.259 124.039 122.820 -0.068 0.000 2.612 458 A HA 0.595 4.906 4.320 -0.015 0.000 0.293 458 A C 0.763 178.273 177.584 -0.124 0.000 1.075 458 A CA -0.407 51.577 52.037 -0.088 0.000 0.680 458 A CB 1.158 20.097 19.000 -0.102 0.000 1.279 458 A HN 0.490 nan 8.150 nan 0.000 0.411 459 G N -0.539 108.168 108.800 -0.155 0.000 2.511 459 G HA2 0.380 4.331 3.960 -0.015 0.000 0.217 459 G HA3 0.380 4.331 3.960 -0.015 0.000 0.217 459 G C 0.190 174.959 174.900 -0.219 0.000 1.133 459 G CA 1.010 45.996 45.100 -0.190 0.000 0.792 459 G HN 0.471 nan 8.290 nan 0.000 0.539 460 M N 0.035 119.492 119.600 -0.238 0.000 2.326 460 M HA 0.510 4.981 4.480 -0.015 0.000 0.292 460 M C -1.271 174.787 176.300 -0.403 0.000 1.081 460 M CA -0.444 54.661 55.300 -0.326 0.000 0.919 460 M CB 3.138 35.573 32.600 -0.275 0.000 1.634 460 M HN -0.229 nan 8.290 nan 0.000 0.451 461 V N 3.247 122.860 119.914 -0.501 0.000 2.487 461 V HA 0.522 4.633 4.120 -0.015 0.000 0.298 461 V C -1.515 174.225 176.094 -0.589 0.000 1.028 461 V CA -0.751 61.286 62.300 -0.438 0.000 0.860 461 V CB 1.606 33.268 31.823 -0.268 0.000 0.991 461 V HN 0.690 nan 8.190 nan 0.000 0.427 462 Y N 4.759 124.868 120.300 -0.319 0.000 2.334 462 Y HA 0.591 5.134 4.550 -0.012 0.000 0.336 462 Y C 0.071 175.828 175.900 -0.238 0.000 0.960 462 Y CA -0.648 57.320 58.100 -0.219 0.000 1.164 462 Y CB 1.503 39.886 38.460 -0.129 0.000 1.155 462 Y HN 0.427 nan 8.280 nan 0.000 0.478 463 L N 4.516 125.672 121.223 -0.111 0.000 2.264 463 L HA 0.309 4.640 4.340 -0.015 0.000 0.289 463 L C 0.003 176.752 176.870 -0.202 0.000 1.044 463 L CA -0.631 54.089 54.840 -0.200 0.000 0.807 463 L CB 0.599 42.537 42.059 -0.202 0.000 1.192 463 L HN 0.777 nan 8.230 nan 0.000 0.425 464 N N 1.480 119.936 118.700 -0.407 0.000 2.735 464 N HA -0.193 4.539 4.740 -0.015 0.000 0.248 464 N C -0.317 175.186 175.510 -0.011 0.000 1.083 464 N CA 1.223 54.118 53.050 -0.258 0.000 0.703 464 N CB -0.861 37.615 38.487 -0.019 0.000 1.005 464 N HN 0.890 nan 8.380 nan 0.000 0.550 465 S N -2.271 113.398 115.700 -0.052 0.000 2.636 465 S HA 0.439 4.900 4.470 -0.015 0.000 0.266 465 S C -0.279 174.529 174.600 0.346 0.000 1.147 465 S CA -0.990 57.368 58.200 0.264 0.000 0.815 465 S CB 2.018 65.284 63.200 0.110 0.000 1.119 465 S HN 0.297 nan 8.310 nan 0.000 0.470 466 H N 0.958 120.148 119.070 0.201 0.000 2.344 466 H HA 0.480 5.028 4.556 -0.013 0.000 0.333 466 H C 0.075 175.360 175.328 -0.072 0.000 1.607 466 H CA -0.376 55.730 56.048 0.097 0.000 1.455 466 H CB -0.307 29.527 29.762 0.119 0.000 1.716 466 H HN 0.676 nan 8.280 nan 0.000 0.646 467 N N 0.370 118.954 118.700 -0.192 0.000 2.400 467 N HA 0.063 4.794 4.740 -0.015 0.000 0.267 467 N C -1.414 173.845 175.510 -0.418 0.000 1.208 467 N CA -0.009 52.645 53.050 -0.661 0.000 0.951 467 N CB -0.540 37.819 38.487 -0.212 0.000 1.227 467 N HN 0.370 nan 8.380 nan 0.000 0.488 468 V N 5.129 124.783 119.914 -0.433 0.000 2.350 468 V HA 0.400 4.511 4.120 -0.015 0.000 0.285 468 V C 0.545 176.687 176.094 0.080 0.000 1.014 468 V CA -0.777 61.430 62.300 -0.156 0.000 0.831 468 V CB 0.948 32.652 31.823 -0.199 0.000 1.000 468 V HN 0.514 nan 8.190 nan 0.000 0.433 469 R N 1.976 122.502 120.500 0.044 0.000 2.486 469 R HA 0.542 4.873 4.340 -0.015 0.000 0.286 469 R C -0.840 175.507 176.300 0.080 0.000 0.999 469 R CA -0.800 55.338 56.100 0.063 0.000 0.993 469 R CB 1.170 31.416 30.300 -0.089 0.000 1.084 469 R HN 0.740 nan 8.270 nan 0.000 0.487 470 H N 2.979 122.035 119.070 -0.022 0.000 2.860 470 H HA 0.186 4.732 4.556 -0.016 0.000 0.312 470 H C 0.779 176.072 175.328 -0.058 0.000 0.995 470 H CA -0.473 55.557 56.048 -0.029 0.000 1.311 470 H CB 0.585 30.364 29.762 0.028 0.000 1.478 470 H HN 0.562 nan 8.280 nan 0.000 0.508 471 L N 4.820 125.842 121.223 -0.334 0.000 2.089 471 L HA -0.125 4.206 4.340 -0.015 0.000 0.213 471 L C -0.695 176.019 176.870 -0.261 0.000 1.079 471 L CA 1.228 55.765 54.840 -0.506 0.000 0.758 471 L CB -1.380 39.913 42.059 -1.275 0.000 0.891 471 L HN 0.507 nan 8.230 nan 0.000 0.433 472 P HA -0.076 nan 4.420 nan 0.000 0.226 472 P C 0.680 178.137 177.300 0.261 0.000 1.153 472 P CA 0.859 64.076 63.100 0.197 0.000 0.777 472 P CB -0.216 31.546 31.700 0.102 0.000 0.794 473 T N -2.368 112.267 114.554 0.135 0.000 2.899 473 T HA 0.272 4.614 4.350 -0.015 0.000 0.295 473 T C -2.462 172.267 174.700 0.049 0.000 1.033 473 T CA -2.196 59.977 62.100 0.122 0.000 1.084 473 T CB 0.269 69.189 68.868 0.086 0.000 0.979 473 T HN -0.090 nan 8.240 nan 0.000 0.532 474 P HA 0.224 nan 4.420 nan 0.000 0.271 474 P C -1.271 176.011 177.300 -0.030 0.000 1.233 474 P CA -0.330 62.510 63.100 -0.433 0.000 0.764 474 P CB 0.027 31.084 31.700 -1.071 0.000 0.825 475 F N 3.963 123.930 119.950 0.029 0.000 2.458 475 F HA 0.701 5.217 4.527 -0.018 0.000 0.336 475 F C 0.218 176.069 175.800 0.085 0.000 1.114 475 F CA 0.443 58.493 58.000 0.083 0.000 0.987 475 F CB 1.783 40.912 39.000 0.216 0.000 1.130 475 F HN 0.636 nan 8.300 nan 0.000 0.458 476 G N 2.552 110.945 108.800 -0.678 0.000 2.324 476 G HA2 0.456 4.407 3.960 -0.015 0.000 0.293 476 G HA3 0.456 4.407 3.960 -0.015 0.000 0.293 476 G C -1.502 173.157 174.900 -0.402 0.000 1.297 476 G CA -0.226 44.604 45.100 -0.450 0.000 0.853 476 G HN 1.051 nan 8.290 nan 0.000 0.535 477 G N -1.824 106.834 108.800 -0.238 0.000 3.013 477 G HA2 0.988 4.940 3.960 -0.015 0.000 0.278 477 G HA3 0.988 4.940 3.960 -0.015 0.000 0.278 477 G C -0.254 174.586 174.900 -0.100 0.000 1.353 477 G CA 0.215 45.215 45.100 -0.166 0.000 1.043 477 G HN 1.916 nan 8.290 nan 0.000 0.523 478 V N -3.520 116.354 119.914 -0.067 0.000 3.164 478 V HA 0.811 4.922 4.120 -0.015 0.000 0.313 478 V C 0.696 176.774 176.094 -0.027 0.000 1.188 478 V CA -0.500 61.772 62.300 -0.048 0.000 1.058 478 V CB 1.083 32.877 31.823 -0.049 0.000 1.110 478 V HN 1.084 nan 8.190 nan 0.000 0.453 479 K N 0.246 120.628 120.400 -0.031 0.000 1.779 479 K HA -0.254 4.057 4.320 -0.015 0.000 0.128 479 K C 1.173 177.749 176.600 -0.040 0.000 1.288 479 K CA 1.689 57.954 56.287 -0.038 0.000 0.398 479 K CB -1.817 30.661 32.500 -0.037 0.000 0.609 479 K HN 1.364 nan 8.250 nan 0.000 0.874 480 G N 0.114 108.876 108.800 -0.063 0.000 2.848 480 G HA2 0.018 3.969 3.960 -0.015 0.000 0.208 480 G HA3 0.018 3.969 3.960 -0.015 0.000 0.208 480 G C 0.767 175.707 174.900 0.067 0.000 1.152 480 G CA 0.784 45.841 45.100 -0.071 0.000 0.789 480 G HN 0.303 nan 8.290 nan 0.000 0.531 481 S N 0.006 115.761 115.700 0.092 0.000 2.605 481 S HA 0.486 4.948 4.470 -0.015 0.000 0.217 481 S C 1.161 175.768 174.600 0.012 0.000 0.958 481 S CA 0.362 58.621 58.200 0.099 0.000 0.919 481 S CB 0.236 63.479 63.200 0.071 0.000 0.780 481 S HN 1.061 nan 8.310 nan 0.000 0.507 482 G N 1.025 109.822 108.800 -0.005 0.000 2.352 482 G HA2 0.127 4.078 3.960 -0.015 0.000 0.324 482 G HA3 0.127 4.078 3.960 -0.015 0.000 0.324 482 G C -1.618 173.256 174.900 -0.044 0.000 1.249 482 G CA -0.329 44.753 45.100 -0.030 0.000 1.053 482 G HN 0.336 nan 8.290 nan 0.000 0.492 483 D N -0.839 119.528 120.400 -0.056 0.000 2.692 483 D HA 0.641 5.272 4.640 -0.015 0.000 0.290 483 D C 0.181 176.442 176.300 -0.065 0.000 1.281 483 D CA 0.092 54.061 54.000 -0.052 0.000 0.804 483 D CB 1.104 41.883 40.800 -0.035 0.000 1.331 483 D HN 1.028 nan 8.370 nan 0.000 0.432 484 R N -0.275 120.201 120.500 -0.041 0.000 3.948 484 R HA -0.074 4.257 4.340 -0.015 0.000 0.462 484 R C -0.983 175.305 176.300 -0.020 0.000 0.241 484 R CA 0.066 56.148 56.100 -0.030 0.000 1.455 484 R CB -0.715 29.519 30.300 -0.109 0.000 1.112 484 R HN 0.648 nan 8.270 nan 0.000 0.510 485 R N 1.181 121.703 120.500 0.036 0.000 2.771 485 R HA 0.477 4.809 4.340 -0.015 0.000 0.274 485 R C -0.257 176.152 176.300 0.181 0.000 0.987 485 R CA -0.864 55.294 56.100 0.097 0.000 0.908 485 R CB 1.672 32.028 30.300 0.093 0.000 1.213 485 R HN 0.496 nan 8.270 nan 0.000 0.468 486 E N -0.114 120.261 120.200 0.291 0.000 2.281 486 E HA 0.665 5.006 4.350 -0.015 0.000 0.262 486 E C -0.363 176.501 176.600 0.440 0.000 0.933 486 E CA -0.637 55.938 56.400 0.292 0.000 0.809 486 E CB 2.215 32.071 29.700 0.261 0.000 1.242 486 E HN 0.728 nan 8.360 nan 0.000 0.418 487 G N 0.210 109.227 108.800 0.362 0.000 3.444 487 G HA2 0.278 4.230 3.960 -0.015 0.000 0.685 487 G HA3 0.278 4.230 3.960 -0.015 0.000 0.685 487 G C 0.493 175.671 174.900 0.464 0.000 1.145 487 G CA -0.091 45.308 45.100 0.499 0.000 0.973 487 G HN 0.876 nan 8.290 nan 0.000 0.525 488 G N 2.091 111.066 108.800 0.292 0.000 2.684 488 G HA2 -0.087 3.864 3.960 -0.015 0.000 0.332 488 G HA3 -0.087 3.864 3.960 -0.015 0.000 0.332 488 G C 1.953 176.843 174.900 -0.017 0.000 1.306 488 G CA 2.727 47.699 45.100 -0.214 0.000 1.002 488 G HN 2.519 nan 8.290 nan 0.000 0.545 489 T N -2.475 112.104 114.554 0.042 0.000 2.881 489 T HA -0.070 4.271 4.350 -0.015 0.000 0.270 489 T C 2.015 176.646 174.700 -0.115 0.000 1.068 489 T CA 2.315 64.391 62.100 -0.040 0.000 1.131 489 T CB -0.326 68.451 68.868 -0.152 0.000 0.871 489 T HN 0.585 nan 8.240 nan 0.000 0.479 490 Y N 1.835 122.225 120.300 0.150 0.000 2.352 490 Y HA 0.263 4.816 4.550 0.006 0.000 0.292 490 Y C 2.968 178.974 175.900 0.177 0.000 1.136 490 Y CA 0.369 58.555 58.100 0.144 0.000 1.227 490 Y CB -0.767 37.784 38.460 0.151 0.000 0.991 490 Y HN 0.331 nan 8.280 nan 0.000 0.545 491 A N 0.232 123.280 122.820 0.380 0.000 1.972 491 A HA -0.138 4.173 4.320 -0.015 0.000 0.219 491 A C 2.198 180.046 177.584 0.439 0.000 1.169 491 A CA 1.197 53.519 52.037 0.474 0.000 0.635 491 A CB -1.007 18.334 19.000 0.568 0.000 0.810 491 A HN 0.505 nan 8.150 nan 0.000 0.446 492 L N -0.367 120.923 121.223 0.112 0.000 2.081 492 L HA -0.243 4.088 4.340 -0.015 0.000 0.212 492 L C 1.935 178.786 176.870 -0.031 0.000 1.080 492 L CA 1.612 56.331 54.840 -0.202 0.000 0.754 492 L CB -0.597 41.270 42.059 -0.320 0.000 0.893 492 L HN 0.400 nan 8.230 nan 0.000 0.433 493 D N -0.884 119.545 120.400 0.048 0.000 2.263 493 D HA -0.206 4.426 4.640 -0.015 0.000 0.208 493 D C 1.789 178.132 176.300 0.071 0.000 0.971 493 D CA 1.320 55.353 54.000 0.055 0.000 0.867 493 D CB 0.157 41.011 40.800 0.091 0.000 0.929 493 D HN 0.356 nan 8.370 nan 0.000 0.492 494 F N -0.614 119.297 119.950 -0.066 0.000 2.383 494 F HA -0.030 4.486 4.527 -0.019 0.000 0.287 494 F C 1.632 177.290 175.800 -0.236 0.000 1.069 494 F CA 0.386 58.266 58.000 -0.200 0.000 1.402 494 F CB -0.111 38.668 39.000 -0.368 0.000 1.116 494 F HN -0.190 nan 8.300 nan 0.000 0.549 495 Y N 0.981 121.269 120.300 -0.020 0.000 2.583 495 Y HA 0.102 4.641 4.550 -0.019 0.000 0.293 495 Y C 0.982 176.844 175.900 -0.063 0.000 1.157 495 Y CA 0.599 58.669 58.100 -0.050 0.000 1.315 495 Y CB -0.479 38.182 38.460 0.335 0.000 1.021 495 Y HN 0.015 nan 8.280 nan 0.000 0.536 496 T N -3.367 111.186 114.554 -0.001 0.000 2.916 496 T HA 0.452 4.794 4.350 -0.015 0.000 0.292 496 T C -1.104 173.568 174.700 -0.046 0.000 1.064 496 T CA -1.129 60.964 62.100 -0.011 0.000 1.011 496 T CB 2.661 71.498 68.868 -0.052 0.000 1.152 496 T HN -0.233 nan 8.240 nan 0.000 0.510 497 D N 1.066 121.456 120.400 -0.017 0.000 2.256 497 D HA 0.488 5.119 4.640 -0.015 0.000 0.246 497 D C -0.167 176.130 176.300 -0.005 0.000 1.042 497 D CA -0.405 53.584 54.000 -0.019 0.000 0.841 497 D CB 1.945 42.741 40.800 -0.006 0.000 1.223 497 D HN 0.490 nan 8.370 nan 0.000 0.470 498 L N 1.506 122.725 121.223 -0.007 0.000 2.418 498 L HA 0.361 4.692 4.340 -0.015 0.000 0.265 498 L C 0.517 177.389 176.870 0.004 0.000 1.143 498 L CA -0.084 54.759 54.840 0.005 0.000 0.809 498 L CB 0.752 42.815 42.059 0.007 0.000 1.124 498 L HN 0.131 nan 8.230 nan 0.000 0.456 499 K N 0.825 121.231 120.400 0.011 0.000 2.513 499 K HA 0.403 4.714 4.320 -0.015 0.000 0.251 499 K C -1.460 175.126 176.600 -0.023 0.000 0.939 499 K CA -0.487 55.795 56.287 -0.008 0.000 0.793 499 K CB 1.885 34.382 32.500 -0.006 0.000 1.241 499 K HN 0.487 nan 8.250 nan 0.000 0.431 500 T N 4.850 119.379 114.554 -0.041 0.000 2.758 500 T HA 0.451 4.793 4.350 -0.015 0.000 0.285 500 T C -0.223 174.406 174.700 -0.119 0.000 0.981 500 T CA -0.420 61.652 62.100 -0.047 0.000 0.965 500 T CB 0.255 69.115 68.868 -0.012 0.000 0.927 500 T HN 0.402 nan 8.240 nan 0.000 0.448 501 I N 2.984 123.375 120.570 -0.299 0.000 2.378 501 I HA 0.653 4.814 4.170 -0.015 0.000 0.291 501 I C 0.176 176.097 176.117 -0.326 0.000 0.992 501 I CA -0.764 60.288 61.300 -0.413 0.000 1.154 501 I CB 1.474 38.976 38.000 -0.830 0.000 1.315 501 I HN 0.635 nan 8.210 nan 0.000 0.448 502 A N 7.333 130.034 122.820 -0.198 0.000 2.355 502 A HA 1.011 5.322 4.320 -0.015 0.000 0.324 502 A C -1.056 176.483 177.584 -0.075 0.000 1.117 502 A CA -0.509 51.366 52.037 -0.270 0.000 0.785 502 A CB 1.480 20.224 19.000 -0.427 0.000 1.254 502 A HN 0.709 nan 8.150 nan 0.000 0.453 503 L N -0.317 120.896 121.223 -0.015 0.000 2.641 503 L HA 0.693 5.024 4.340 -0.015 0.000 0.261 503 L C -3.093 173.646 176.870 -0.217 0.000 0.926 503 L CA -1.523 53.294 54.840 -0.037 0.000 0.917 503 L CB 1.998 44.049 42.059 -0.013 0.000 1.361 503 L HN 0.406 nan 8.230 nan 0.000 0.417 504 P HA 0.221 nan 4.420 nan 0.000 0.277 504 P C -0.152 176.832 177.300 -0.526 0.000 1.240 504 P CA -0.326 62.091 63.100 -1.137 0.000 0.798 504 P CB 1.851 32.724 31.700 -1.379 0.000 0.979 505 L N 0.888 121.847 121.223 -0.439 0.000 2.585 505 L HA 0.209 4.540 4.340 -0.015 0.000 0.226 505 L C 1.399 178.153 176.870 -0.194 0.000 1.113 505 L CA 0.969 55.675 54.840 -0.224 0.000 0.876 505 L CB -0.595 41.385 42.059 -0.131 0.000 1.072 505 L HN 0.556 nan 8.230 nan 0.000 0.468 506 R N -2.732 117.616 120.500 -0.254 0.000 2.716 506 R HA 0.466 4.797 4.340 -0.015 0.000 0.271 506 R C -2.856 173.326 176.300 -0.198 0.000 1.028 506 R CA -1.768 54.229 56.100 -0.172 0.000 0.883 506 R CB -0.060 30.171 30.300 -0.114 0.000 1.250 506 R HN -0.337 nan 8.270 nan 0.000 0.465 507 P HA 0.046 nan 4.420 nan 0.000 0.253 507 P C -2.044 175.212 177.300 -0.074 0.000 1.170 507 P CA -0.189 62.854 63.100 -0.096 0.000 0.806 507 P CB 0.062 31.730 31.700 -0.053 0.000 0.775 508 P HA 0.104 nan 4.420 nan 0.000 0.279 508 P C -0.701 176.675 177.300 0.128 0.000 1.276 508 P CA -0.326 62.801 63.100 0.044 0.000 0.801 508 P CB 0.771 32.510 31.700 0.064 0.000 1.127 509 H N 0.367 119.512 119.070 0.125 0.000 2.742 509 H HA 0.290 4.837 4.556 -0.015 0.000 0.302 509 H C -1.320 174.069 175.328 0.103 0.000 1.069 509 H CA -0.214 55.892 56.048 0.098 0.000 1.446 509 H CB 0.404 30.224 29.762 0.097 0.000 1.462 509 H HN -0.005 nan 8.280 nan 0.000 0.499 510 V N 8.359 128.045 119.914 -0.379 0.000 2.409 510 V HA 0.227 4.338 4.120 -0.015 0.000 0.291 510 V C -2.068 173.793 176.094 -0.388 0.000 1.020 510 V CA -1.770 60.393 62.300 -0.227 0.000 0.848 510 V CB 1.367 33.131 31.823 -0.099 0.000 0.990 510 V HN 0.783 nan 8.190 nan 0.000 0.430 511 P HA 0.126 nan 4.420 nan 0.000 0.265 511 P C -0.646 176.673 177.300 0.032 0.000 1.193 511 P CA -0.111 62.980 63.100 -0.016 0.000 0.765 511 P CB 0.375 32.134 31.700 0.098 0.000 0.823 512 K N 3.356 123.821 120.400 0.108 0.000 2.248 512 K HA 0.413 4.724 4.320 -0.015 0.000 0.281 512 K C -0.579 176.222 176.600 0.336 0.000 1.054 512 K CA -0.165 56.210 56.287 0.146 0.000 0.903 512 K CB 0.255 32.797 32.500 0.070 0.000 1.077 512 K HN 0.331 nan 8.250 nan 0.000 0.474 513 F N 0.027 119.972 119.950 -0.008 0.000 2.507 513 F HA 0.362 4.881 4.527 -0.014 0.000 0.325 513 F C 1.144 176.942 175.800 -0.003 0.000 1.116 513 F CA -0.820 57.179 58.000 -0.001 0.000 0.930 513 F CB 2.021 41.022 39.000 0.001 0.000 1.146 513 F HN 0.777 nan 8.300 nan 0.000 0.447 514 G N 2.621 111.438 108.800 0.029 0.000 2.221 514 G HA2 -0.226 3.725 3.960 -0.015 0.000 0.265 514 G HA3 -0.226 3.725 3.960 -0.015 0.000 0.265 514 G C 0.297 175.209 174.900 0.019 0.000 1.041 514 G CA -0.159 44.952 45.100 0.017 0.000 0.807 514 G HN 0.405 nan 8.290 nan 0.000 0.502 515 K N 0.000 120.407 120.400 0.012 0.000 2.780 515 K HA 0.000 4.311 4.320 -0.015 0.000 0.191 515 K CA 0.000 56.294 56.287 0.012 0.000 0.838 515 K CB 0.000 32.512 32.500 0.020 0.000 1.064 515 K HN 0.000 nan 8.250 nan 0.000 0.543