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 3h5a_1_C DATA FIRST_RESID 1 DATA SEQUENCE MDYILGRYVK IARYGSGGLV GGGGKEQYVE NLVLWENIIK TAYCFITPSS DATA SEQUENCE YTAALETANI PEKDFSNCFR FLKENFFIIP GEYNNSTENN RYSRNFLHYQ DATA SEQUENCE SYGANPVLVQ DKLKNAKVVI LGCGGIGNHV SVILATSGIG EIILIDNDQI DATA SEQUENCE ENTNLTRQVL FSEDDVGKNK TEVIKRELLK RNSEISVSEI ALNINDYTDL DATA SEQUENCE HKVPEADIWV VSADHPFNLI NWVNKYCVRA NQPYINAGYV NDIAVFGPLY DATA SEQUENCE VPGKTGCYEC QKVVADLYGS EKENIDHKIK LINSRFKPAT FAPVNNVAAA DATA SEQUENCE LCAADVIKFI GKYSEPLSLN KRIGIWSDEI KIHSQNMGRS PVCSVCGNRM DATA SEQUENCE LEHHHHHH 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.391 176.300 0.151 0.000 1.140 1 M CA 0.000 55.356 55.300 0.094 0.000 0.988 1 M CB 0.000 32.697 32.600 0.162 0.000 1.302 2 D N 2.938 123.351 120.400 0.022 0.000 2.256 2 D HA 0.534 5.174 4.640 0.000 0.000 0.250 2 D C -0.948 175.319 176.300 -0.056 0.000 1.093 2 D CA 0.558 54.624 54.000 0.110 0.000 0.882 2 D CB 0.830 41.674 40.800 0.074 0.000 1.185 2 D HN 0.272 nan 8.370 nan 0.000 0.437 3 Y N 0.625 121.082 120.300 0.263 0.000 2.549 3 Y HA 0.612 5.163 4.550 0.000 0.000 0.339 3 Y C 0.129 176.180 175.900 0.251 0.000 1.053 3 Y CA -0.996 57.202 58.100 0.164 0.000 1.105 3 Y CB 1.907 40.376 38.460 0.014 0.000 1.258 3 Y HN 0.227 nan 8.280 nan 0.000 0.478 4 I N 1.784 122.507 120.570 0.255 0.000 2.827 4 I HA 0.364 4.534 4.170 0.000 0.000 0.298 4 I C -1.801 174.399 176.117 0.138 0.000 1.235 4 I CA -1.135 60.294 61.300 0.215 0.000 1.021 4 I CB 1.649 39.727 38.000 0.129 0.000 1.259 4 I HN 0.529 nan 8.210 nan 0.000 0.427 5 L N 6.016 127.314 121.223 0.125 0.000 2.367 5 L HA 0.523 4.863 4.340 0.000 0.000 0.275 5 L C 0.592 177.423 176.870 -0.066 0.000 1.129 5 L CA 0.482 55.344 54.840 0.038 0.000 0.839 5 L CB 0.979 43.066 42.059 0.046 0.000 1.133 5 L HN 0.670 nan 8.230 nan 0.000 0.453 6 G N 4.034 112.704 108.800 -0.218 0.000 2.441 6 G HA2 0.099 4.059 3.960 0.000 0.000 0.243 6 G HA3 0.099 4.059 3.960 0.000 0.000 0.243 6 G C 0.594 175.151 174.900 -0.571 0.000 1.281 6 G CA -0.525 44.211 45.100 -0.606 0.000 0.854 6 G HN 0.704 nan 8.290 nan 0.000 0.560 7 R N 1.249 121.554 120.500 -0.326 0.000 2.323 7 R HA -0.029 4.311 4.340 0.000 0.000 0.198 7 R C 1.107 177.369 176.300 -0.064 0.000 0.988 7 R CA 0.541 56.573 56.100 -0.113 0.000 1.041 7 R CB -0.281 30.035 30.300 0.028 0.000 0.926 7 R HN 0.913 nan 8.270 nan 0.000 0.476 8 Y N -1.861 118.498 120.300 0.099 0.000 2.457 8 Y HA 0.251 4.801 4.550 0.000 0.000 0.263 8 Y C 0.805 176.758 175.900 0.088 0.000 1.164 8 Y CA -0.876 57.283 58.100 0.099 0.000 1.274 8 Y CB -0.238 38.297 38.460 0.125 0.000 1.097 8 Y HN -0.227 nan 8.280 nan 0.000 0.523 9 V N 2.447 122.280 119.914 -0.136 0.000 2.488 9 V HA 0.332 4.452 4.120 0.000 0.000 0.277 9 V C -0.356 175.700 176.094 -0.063 0.000 1.046 9 V CA -0.660 61.589 62.300 -0.085 0.000 0.986 9 V CB 1.011 32.707 31.823 -0.212 0.000 0.989 9 V HN 0.347 nan 8.190 nan 0.000 0.475 10 K N 5.367 125.742 120.400 -0.042 0.000 2.267 10 K HA 0.723 5.043 4.320 0.000 0.000 0.246 10 K C -1.240 175.351 176.600 -0.016 0.000 0.954 10 K CA -0.869 55.412 56.287 -0.009 0.000 0.824 10 K CB 2.178 34.697 32.500 0.031 0.000 1.167 10 K HN 0.759 nan 8.250 nan 0.000 0.431 11 I N 1.451 122.043 120.570 0.035 0.000 2.647 11 I HA 0.554 4.724 4.170 0.000 0.000 0.295 11 I C -1.118 175.118 176.117 0.198 0.000 1.078 11 I CA -0.496 60.872 61.300 0.114 0.000 1.048 11 I CB 2.185 40.212 38.000 0.045 0.000 1.239 11 I HN 0.704 nan 8.210 nan 0.000 0.421 12 A N 5.349 128.362 122.820 0.323 0.000 2.604 12 A HA 0.629 4.949 4.320 0.000 0.000 0.295 12 A C -1.117 176.626 177.584 0.266 0.000 1.067 12 A CA -0.712 51.502 52.037 0.295 0.000 0.683 12 A CB 1.896 20.979 19.000 0.139 0.000 1.281 12 A HN 0.634 nan 8.150 nan 0.000 0.407 13 R N 0.497 121.073 120.500 0.128 0.000 2.438 13 R HA 0.496 4.836 4.340 0.000 0.000 0.287 13 R C -1.658 174.620 176.300 -0.035 0.000 1.077 13 R CA 0.194 56.148 56.100 -0.244 0.000 1.034 13 R CB 0.670 30.903 30.300 -0.111 0.000 0.993 13 R HN 0.910 nan 8.270 nan 0.000 0.459 14 Y N 2.367 122.495 120.300 -0.287 0.000 2.318 14 Y HA 0.258 4.808 4.550 0.000 0.000 0.317 14 Y C -0.220 175.659 175.900 -0.034 0.000 1.290 14 Y CA 0.447 58.473 58.100 -0.123 0.000 1.177 14 Y CB 0.459 38.876 38.460 -0.072 0.000 1.307 14 Y HN 0.962 nan 8.280 nan 0.000 0.428 15 G N 2.906 111.469 108.800 -0.395 0.000 2.539 15 G HA2 -0.274 3.686 3.960 0.000 0.000 0.256 15 G HA3 -0.274 3.686 3.960 0.000 0.000 0.256 15 G C 0.766 175.613 174.900 -0.089 0.000 1.233 15 G CA 0.329 45.299 45.100 -0.216 0.000 0.936 15 G HN 1.878 nan 8.290 nan 0.000 0.571 16 S N 0.193 115.884 115.700 -0.015 0.000 2.603 16 S HA 0.499 4.970 4.470 0.000 0.000 0.220 16 S C 1.356 175.876 174.600 -0.133 0.000 0.967 16 S CA 1.173 59.332 58.200 -0.067 0.000 0.920 16 S CB 0.219 63.395 63.200 -0.041 0.000 0.773 16 S HN 2.190 nan 8.310 nan 0.000 0.529 17 G N -0.016 108.656 108.800 -0.213 0.000 3.495 17 G HA2 0.679 4.639 3.960 0.000 0.000 0.178 17 G HA3 0.679 4.639 3.960 0.000 0.000 0.178 17 G C -0.129 174.273 174.900 -0.829 0.000 1.262 17 G CA -0.058 44.806 45.100 -0.394 0.000 1.096 17 G HN 0.848 nan 8.290 nan 0.000 0.727 18 G N -1.237 106.963 108.800 -0.999 0.000 2.600 18 G HA2 0.543 4.503 3.960 0.000 0.000 0.293 18 G HA3 0.543 4.503 3.960 0.000 0.000 0.293 18 G C -1.831 172.991 174.900 -0.130 0.000 1.408 18 G CA -0.763 43.678 45.100 -1.097 0.000 0.782 18 G HN 0.533 nan 8.290 nan 0.000 0.482 19 L N 0.214 121.526 121.223 0.148 0.000 2.317 19 L HA 0.705 5.045 4.340 0.000 0.000 0.281 19 L C -0.509 176.540 176.870 0.299 0.000 1.024 19 L CA -1.086 53.888 54.840 0.224 0.000 0.810 19 L CB 1.939 44.015 42.059 0.028 0.000 1.240 19 L HN 0.231 nan 8.230 nan 0.000 0.427 20 V N 1.559 121.586 119.914 0.188 0.000 2.531 20 V HA 0.877 4.997 4.120 0.000 0.000 0.301 20 V C 0.363 176.289 176.094 -0.280 0.000 1.034 20 V CA -0.360 61.898 62.300 -0.069 0.000 0.865 20 V CB 1.124 32.904 31.823 -0.071 0.000 0.995 20 V HN 1.037 nan 8.190 nan 0.000 0.424 21 G N 3.212 111.777 108.800 -0.392 0.000 2.757 21 G HA2 0.401 4.361 3.960 0.000 0.000 0.638 21 G HA3 0.401 4.361 3.960 0.000 0.000 0.638 21 G C -0.136 174.800 174.900 0.060 0.000 1.344 21 G CA -0.161 44.861 45.100 -0.130 0.000 0.855 21 G HN 1.650 nan 8.290 nan 0.000 0.537 22 G N -1.498 107.390 108.800 0.147 0.000 2.659 22 G HA2 0.956 4.916 3.960 0.000 0.000 0.296 22 G HA3 0.956 4.916 3.960 0.000 0.000 0.296 22 G C 0.783 175.754 174.900 0.119 0.000 1.369 22 G CA 1.308 46.474 45.100 0.109 0.000 0.937 22 G HN 2.740 nan 8.290 nan 0.000 0.485 23 G N 0.016 108.867 108.800 0.085 0.000 2.569 23 G HA2 0.185 4.145 3.960 0.000 0.000 0.259 23 G HA3 0.185 4.145 3.960 0.000 0.000 0.259 23 G C 1.511 176.461 174.900 0.084 0.000 1.263 23 G CA 0.759 45.910 45.100 0.085 0.000 0.928 23 G HN 2.019 nan 8.290 nan 0.000 0.572 24 G N -0.350 108.505 108.800 0.091 0.000 2.556 24 G HA2 0.142 4.102 3.960 0.000 0.000 0.220 24 G HA3 0.142 4.102 3.960 0.000 0.000 0.220 24 G C 1.763 176.682 174.900 0.031 0.000 1.156 24 G CA 3.120 48.264 45.100 0.074 0.000 0.766 24 G HN 2.007 nan 8.290 nan 0.000 0.583 25 K N 0.637 121.039 120.400 0.003 0.000 2.551 25 K HA 0.377 4.697 4.320 0.000 0.000 0.204 25 K C 0.682 177.377 176.600 0.158 0.000 1.033 25 K CA 0.647 56.927 56.287 -0.012 0.000 1.187 25 K CB -0.334 32.083 32.500 -0.138 0.000 0.900 25 K HN 0.666 nan 8.250 nan 0.000 0.499 26 E N 1.575 121.870 120.200 0.158 0.000 2.360 26 E HA 0.049 4.399 4.350 0.000 0.000 0.269 26 E C -0.676 176.054 176.600 0.216 0.000 1.022 26 E CA -0.308 56.210 56.400 0.196 0.000 0.887 26 E CB 0.508 30.270 29.700 0.105 0.000 0.990 26 E HN 0.339 nan 8.360 nan 0.000 0.426 27 Q N 2.989 122.970 119.800 0.303 0.000 2.337 27 Q HA 0.210 4.550 4.340 0.000 0.000 0.266 27 Q C -1.396 174.819 176.000 0.359 0.000 1.023 27 Q CA -0.760 55.246 55.803 0.338 0.000 0.829 27 Q CB 1.719 30.743 28.738 0.477 0.000 1.306 27 Q HN 0.590 nan 8.270 nan 0.000 0.449 28 Y N 1.511 121.921 120.300 0.184 0.000 2.335 28 Y HA 0.498 5.048 4.550 0.000 0.000 0.338 28 Y C -1.230 174.761 175.900 0.151 0.000 0.977 28 Y CA -0.977 57.211 58.100 0.147 0.000 1.114 28 Y CB 1.225 39.764 38.460 0.131 0.000 1.182 28 Y HN 0.376 nan 8.280 nan 0.000 0.463 29 V N 7.374 127.000 119.914 -0.479 0.000 2.448 29 V HA 0.294 4.414 4.120 0.000 0.000 0.295 29 V C 0.321 176.034 176.094 -0.635 0.000 1.025 29 V CA -0.300 61.750 62.300 -0.417 0.000 0.859 29 V CB 1.752 33.495 31.823 -0.134 0.000 0.988 29 V HN 0.975 nan 8.190 nan 0.000 0.431 30 E N 3.842 123.767 120.200 -0.459 0.000 2.001 30 E HA -0.073 4.277 4.350 0.000 0.000 0.195 30 E C 1.148 177.635 176.600 -0.188 0.000 1.002 30 E CA 1.097 57.310 56.400 -0.312 0.000 0.819 30 E CB -0.087 29.518 29.700 -0.158 0.000 0.769 30 E HN 0.705 nan 8.360 nan 0.000 0.454 31 N N 1.436 120.064 118.700 -0.120 0.000 2.423 31 N HA -0.091 4.649 4.740 0.000 0.000 0.275 31 N C 0.897 176.398 175.510 -0.014 0.000 1.283 31 N CA -0.032 52.982 53.050 -0.059 0.000 0.932 31 N CB 0.546 39.006 38.487 -0.045 0.000 1.185 31 N HN 0.072 nan 8.380 nan 0.000 0.483 32 L N 6.319 127.539 121.223 -0.004 0.000 2.081 32 L HA -0.189 4.151 4.340 0.000 0.000 0.212 32 L C 2.301 179.262 176.870 0.151 0.000 1.080 32 L CA 1.859 56.743 54.840 0.073 0.000 0.754 32 L CB -0.644 41.438 42.059 0.039 0.000 0.893 32 L HN 0.511 nan 8.230 nan 0.000 0.433 33 V N -1.289 118.670 119.914 0.075 0.000 2.427 33 V HA -0.229 3.891 4.120 0.000 0.000 0.248 33 V C 2.442 178.561 176.094 0.043 0.000 1.051 33 V CA 2.412 64.747 62.300 0.058 0.000 1.048 33 V CB -0.763 31.077 31.823 0.029 0.000 0.666 33 V HN 0.464 nan 8.190 nan 0.000 0.456 34 L N -1.252 119.986 121.223 0.025 0.000 2.017 34 L HA -0.132 4.208 4.340 0.000 0.000 0.208 34 L C 2.286 179.151 176.870 -0.009 0.000 1.073 34 L CA 2.510 57.337 54.840 -0.022 0.000 0.745 34 L CB -0.799 41.218 42.059 -0.071 0.000 0.894 34 L HN 0.693 nan 8.230 nan 0.000 0.432 35 W N 0.885 122.100 121.300 -0.141 0.000 2.321 35 W HA -0.270 4.390 4.660 0.000 0.000 0.306 35 W C 2.431 178.905 176.519 -0.075 0.000 1.217 35 W CA 2.227 59.498 57.345 -0.123 0.000 1.257 35 W CB -0.228 29.179 29.460 -0.089 0.000 1.145 35 W HN 0.233 nan 8.180 nan 0.000 0.509 36 E N -0.034 120.155 120.200 -0.019 0.000 2.058 36 E HA -0.260 4.090 4.350 0.000 0.000 0.194 36 E C 1.927 178.418 176.600 -0.181 0.000 0.997 36 E CA 1.897 58.196 56.400 -0.169 0.000 0.801 36 E CB -0.494 29.194 29.700 -0.021 0.000 0.746 36 E HN 0.182 nan 8.360 nan 0.000 0.450 37 N N -0.121 118.520 118.700 -0.099 0.000 2.188 37 N HA -0.083 4.657 4.740 0.000 0.000 0.184 37 N C 1.727 177.181 175.510 -0.092 0.000 1.018 37 N CA 0.734 53.745 53.050 -0.064 0.000 0.858 37 N CB -0.102 38.369 38.487 -0.026 0.000 0.989 37 N HN 0.166 nan 8.380 nan 0.000 0.426 38 I N 0.688 121.163 120.570 -0.158 0.000 2.179 38 I HA -0.238 3.932 4.170 0.000 0.000 0.242 38 I C 1.900 177.925 176.117 -0.153 0.000 1.088 38 I CA 0.881 62.087 61.300 -0.155 0.000 1.357 38 I CB -0.153 37.718 38.000 -0.215 0.000 1.051 38 I HN 0.058 nan 8.210 nan 0.000 0.409 39 I N 0.460 120.850 120.570 -0.300 0.000 2.151 39 I HA -0.357 3.813 4.170 0.000 0.000 0.243 39 I C 2.489 178.547 176.117 -0.099 0.000 1.080 39 I CA 1.613 62.748 61.300 -0.275 0.000 1.339 39 I CB -0.364 37.349 38.000 -0.478 0.000 1.039 39 I HN 0.150 nan 8.210 nan 0.000 0.409 40 K N 0.073 120.420 120.400 -0.088 0.000 2.032 40 K HA -0.160 4.160 4.320 0.000 0.000 0.209 40 K C 2.097 178.778 176.600 0.135 0.000 1.048 40 K CA 2.122 58.412 56.287 0.005 0.000 0.927 40 K CB -0.326 32.175 32.500 0.003 0.000 0.712 40 K HN 0.331 nan 8.250 nan 0.000 0.441 41 T N 0.943 115.562 114.554 0.107 0.000 2.708 41 T HA -0.166 4.184 4.350 0.000 0.000 0.266 41 T C 1.994 176.855 174.700 0.268 0.000 1.037 41 T CA 1.359 63.545 62.100 0.143 0.000 1.146 41 T CB -0.375 68.438 68.868 -0.092 0.000 0.865 41 T HN 0.324 nan 8.240 nan 0.000 0.435 42 A N 0.861 123.791 122.820 0.182 0.000 1.892 42 A HA -0.172 4.148 4.320 0.000 0.000 0.218 42 A C 2.095 179.821 177.584 0.237 0.000 1.188 42 A CA 1.901 54.058 52.037 0.199 0.000 0.631 42 A CB -1.260 17.785 19.000 0.074 0.000 0.822 42 A HN 0.582 nan 8.150 nan 0.000 0.447 43 Y N 0.278 120.618 120.300 0.066 0.000 2.151 43 Y HA -0.336 4.214 4.550 0.000 0.000 0.284 43 Y C 2.581 178.509 175.900 0.048 0.000 1.166 43 Y CA 1.726 59.850 58.100 0.039 0.000 1.163 43 Y CB -0.757 37.706 38.460 0.004 0.000 0.974 43 Y HN 0.394 nan 8.280 nan 0.000 0.511 44 C N -0.439 118.956 119.300 0.158 0.000 2.419 44 C HA -0.156 4.304 4.460 0.000 0.000 0.283 44 C C 2.090 176.927 174.990 -0.253 0.000 1.373 44 C CA 0.901 59.886 59.018 -0.054 0.000 1.781 44 C CB -1.951 25.788 27.740 -0.003 0.000 1.886 44 C HN 0.524 nan 8.230 nan 0.000 0.520 45 F N -0.170 119.827 119.950 0.078 0.000 2.639 45 F HA 0.314 4.841 4.527 0.000 0.000 0.300 45 F C 1.702 177.512 175.800 0.017 0.000 1.109 45 F CA 0.012 58.064 58.000 0.086 0.000 1.335 45 F CB -0.334 38.746 39.000 0.134 0.000 1.014 45 F HN 0.156 nan 8.300 nan 0.000 0.537 46 I N -0.269 120.323 120.570 0.037 0.000 2.394 46 I HA -0.132 4.038 4.170 0.000 0.000 0.251 46 I C 1.316 177.428 176.117 -0.008 0.000 1.136 46 I CA 0.865 62.148 61.300 -0.028 0.000 1.425 46 I CB -0.276 37.617 38.000 -0.179 0.000 1.079 46 I HN 0.094 nan 8.210 nan 0.000 0.425 47 T N -0.678 113.864 114.554 -0.021 0.000 2.867 47 T HA 0.367 4.717 4.350 0.000 0.000 0.282 47 T C -2.567 172.175 174.700 0.071 0.000 1.000 47 T CA -2.355 59.747 62.100 0.004 0.000 1.042 47 T CB 1.491 70.337 68.868 -0.036 0.000 0.973 47 T HN -0.141 nan 8.240 nan 0.000 0.465 48 P HA 0.216 nan 4.420 nan 0.000 0.264 48 P C -0.614 176.766 177.300 0.133 0.000 1.229 48 P CA -0.045 63.134 63.100 0.131 0.000 0.780 48 P CB 0.022 31.773 31.700 0.084 0.000 0.808 49 S N 1.332 117.166 115.700 0.223 0.000 2.556 49 S HA 0.553 5.023 4.470 0.000 0.000 0.271 49 S C -0.090 174.712 174.600 0.338 0.000 1.135 49 S CA -0.828 57.474 58.200 0.171 0.000 0.858 49 S CB 1.025 64.233 63.200 0.014 0.000 1.114 49 S HN 0.424 nan 8.310 nan 0.000 0.468 50 S N 1.086 116.937 115.700 0.252 0.000 2.589 50 S HA 0.176 4.646 4.470 0.000 0.000 0.265 50 S C 0.870 175.694 174.600 0.373 0.000 1.342 50 S CA -0.328 58.075 58.200 0.339 0.000 1.005 50 S CB -0.219 63.102 63.200 0.202 0.000 0.909 50 S HN 0.911 nan 8.310 nan 0.000 0.555 51 Y N 2.677 123.153 120.300 0.294 0.000 2.102 51 Y HA -0.224 4.326 4.550 0.000 0.000 0.280 51 Y C 2.508 178.449 175.900 0.068 0.000 1.178 51 Y CA 2.679 60.875 58.100 0.161 0.000 1.146 51 Y CB -1.364 36.983 38.460 -0.189 0.000 0.968 51 Y HN 0.839 nan 8.280 nan 0.000 0.504 52 T N 0.346 114.854 114.554 -0.076 0.000 2.737 52 T HA -0.137 4.213 4.350 0.000 0.000 0.265 52 T C 2.171 176.729 174.700 -0.236 0.000 1.038 52 T CA 1.455 63.428 62.100 -0.212 0.000 1.144 52 T CB -0.995 67.843 68.868 -0.050 0.000 0.866 52 T HN 0.451 nan 8.240 nan 0.000 0.434 53 A N 1.632 124.377 122.820 -0.126 0.000 1.933 53 A HA 0.208 4.529 4.320 0.000 0.000 0.218 53 A C 2.668 180.121 177.584 -0.219 0.000 1.175 53 A CA 1.763 53.720 52.037 -0.133 0.000 0.628 53 A CB -1.132 17.833 19.000 -0.058 0.000 0.814 53 A HN 0.536 nan 8.150 nan 0.000 0.444 54 A N -0.353 122.294 122.820 -0.288 0.000 1.873 54 A HA 0.004 4.324 4.320 0.000 0.000 0.215 54 A C 2.108 179.413 177.584 -0.465 0.000 1.186 54 A CA 1.644 53.424 52.037 -0.427 0.000 0.616 54 A CB -0.686 17.785 19.000 -0.880 0.000 0.823 54 A HN 0.780 nan 8.150 nan 0.000 0.442 55 L N 0.082 120.854 121.223 -0.751 0.000 2.043 55 L HA -0.174 4.166 4.340 0.000 0.000 0.212 55 L C 2.004 178.482 176.870 -0.652 0.000 1.075 55 L CA 2.448 56.554 54.840 -1.224 0.000 0.752 55 L CB -0.691 40.623 42.059 -1.242 0.000 0.891 55 L HN 0.426 nan 8.230 nan 0.000 0.432 56 E N -0.663 119.283 120.200 -0.424 0.000 2.463 56 E HA -0.148 4.202 4.350 0.000 0.000 0.201 56 E C 1.358 177.835 176.600 -0.204 0.000 1.045 56 E CA 1.271 57.512 56.400 -0.266 0.000 0.872 56 E CB -0.086 29.499 29.700 -0.193 0.000 0.797 56 E HN 0.799 nan 8.360 nan 0.000 0.538 57 T N -3.715 110.710 114.554 -0.214 0.000 3.043 57 T HA 0.492 4.842 4.350 0.000 0.000 0.272 57 T C 0.444 175.092 174.700 -0.086 0.000 0.990 57 T CA 0.010 62.038 62.100 -0.120 0.000 0.897 57 T CB 0.586 69.405 68.868 -0.082 0.000 1.111 57 T HN 0.087 nan 8.240 nan 0.000 0.529 58 A N 1.460 124.184 122.820 -0.159 0.000 2.316 58 A HA 0.664 4.985 4.320 0.000 0.000 0.284 58 A C 0.877 178.416 177.584 -0.075 0.000 1.115 58 A CA -0.698 51.289 52.037 -0.083 0.000 0.812 58 A CB 0.480 19.391 19.000 -0.148 0.000 1.064 58 A HN 0.223 nan 8.150 nan 0.000 0.489 59 N N 0.295 118.983 118.700 -0.020 0.000 2.402 59 N HA 0.048 4.788 4.740 0.000 0.000 0.174 59 N C 0.855 176.360 175.510 -0.009 0.000 1.027 59 N CA 0.748 53.784 53.050 -0.024 0.000 0.891 59 N CB -0.508 37.966 38.487 -0.021 0.000 1.016 59 N HN 0.834 nan 8.380 nan 0.000 0.439 60 I N -0.048 120.539 120.570 0.028 0.000 2.993 60 I HA 0.239 4.409 4.170 0.000 0.000 0.286 60 I C -2.142 174.001 176.117 0.043 0.000 1.215 60 I CA -1.624 59.707 61.300 0.051 0.000 1.393 60 I CB -0.260 37.798 38.000 0.097 0.000 1.371 60 I HN -0.154 nan 8.210 nan 0.000 0.602 61 P HA 0.066 nan 4.420 nan 0.000 0.271 61 P C 0.264 177.607 177.300 0.070 0.000 1.216 61 P CA -0.133 62.988 63.100 0.036 0.000 0.771 61 P CB 0.971 32.692 31.700 0.035 0.000 0.864 62 E N 4.133 124.351 120.200 0.031 0.000 2.233 62 E HA -0.350 4.000 4.350 0.000 0.000 0.210 62 E C 1.296 177.993 176.600 0.161 0.000 1.046 62 E CA 2.057 58.493 56.400 0.059 0.000 0.844 62 E CB -0.387 29.320 29.700 0.011 0.000 0.741 62 E HN 0.191 nan 8.360 nan 0.000 0.465 63 K N 0.263 120.734 120.400 0.118 0.000 2.002 63 K HA -0.140 4.180 4.320 0.000 0.000 0.209 63 K C 1.878 178.565 176.600 0.144 0.000 1.048 63 K CA 1.841 58.199 56.287 0.118 0.000 0.930 63 K CB -0.605 31.939 32.500 0.073 0.000 0.714 63 K HN 0.363 nan 8.250 nan 0.000 0.438 64 D N 0.070 120.551 120.400 0.136 0.000 2.178 64 D HA -0.139 4.501 4.640 0.000 0.000 0.201 64 D C 1.681 178.085 176.300 0.174 0.000 0.980 64 D CA 0.585 54.658 54.000 0.122 0.000 0.842 64 D CB -0.326 40.529 40.800 0.092 0.000 0.948 64 D HN 0.094 nan 8.370 nan 0.000 0.472 65 F N 1.004 121.016 119.950 0.103 0.000 2.126 65 F HA -0.223 4.304 4.527 0.000 0.000 0.299 65 F C 2.480 178.443 175.800 0.272 0.000 1.096 65 F CA 1.120 59.218 58.000 0.163 0.000 1.255 65 F CB -0.179 38.882 39.000 0.102 0.000 0.997 65 F HN -0.122 nan 8.300 nan 0.000 0.479 66 S N -0.063 115.871 115.700 0.391 0.000 2.399 66 S HA -0.181 4.290 4.470 0.000 0.000 0.231 66 S C 1.960 176.669 174.600 0.182 0.000 1.022 66 S CA 1.414 59.787 58.200 0.288 0.000 0.983 66 S CB -0.418 62.900 63.200 0.197 0.000 0.803 66 S HN 0.434 nan 8.310 nan 0.000 0.480 67 N N 0.941 119.720 118.700 0.131 0.000 2.080 67 N HA -0.040 4.700 4.740 0.000 0.000 0.189 67 N C 1.969 177.530 175.510 0.086 0.000 1.036 67 N CA 1.505 54.608 53.050 0.088 0.000 0.846 67 N CB -1.015 37.503 38.487 0.051 0.000 1.015 67 N HN 0.417 nan 8.380 nan 0.000 0.423 68 C N 0.758 120.081 119.300 0.038 0.000 2.413 68 C HA -0.132 4.328 4.460 0.000 0.000 0.276 68 C C 2.513 177.535 174.990 0.054 0.000 1.236 68 C CA 0.192 59.217 59.018 0.012 0.000 1.735 68 C CB -1.504 26.191 27.740 -0.076 0.000 2.031 68 C HN 0.389 nan 8.230 nan 0.000 0.474 69 F N 1.852 121.706 119.950 -0.161 0.000 2.027 69 F HA -0.245 4.282 4.527 0.000 0.000 0.297 69 F C 2.689 178.395 175.800 -0.158 0.000 1.129 69 F CA 2.011 59.895 58.000 -0.193 0.000 1.195 69 F CB -0.527 38.417 39.000 -0.094 0.000 0.960 69 F HN 0.108 nan 8.300 nan 0.000 0.485 70 R N -0.847 119.695 120.500 0.070 0.000 2.119 70 R HA -0.246 4.094 4.340 0.000 0.000 0.246 70 R C 2.248 178.477 176.300 -0.119 0.000 1.146 70 R CA 2.027 58.097 56.100 -0.050 0.000 0.962 70 R CB -1.080 29.248 30.300 0.046 0.000 0.863 70 R HN 0.442 nan 8.270 nan 0.000 0.442 71 F N 1.497 121.352 119.950 -0.159 0.000 2.026 71 F HA -0.219 4.308 4.527 0.000 0.000 0.296 71 F C 2.030 177.708 175.800 -0.203 0.000 1.133 71 F CA 1.638 59.553 58.000 -0.142 0.000 1.188 71 F CB -0.459 38.509 39.000 -0.055 0.000 0.968 71 F HN -0.118 nan 8.300 nan 0.000 0.476 72 L N 0.382 121.599 121.223 -0.010 0.000 2.079 72 L HA -0.266 4.074 4.340 0.000 0.000 0.210 72 L C 2.551 179.171 176.870 -0.416 0.000 1.081 72 L CA 1.970 56.745 54.840 -0.109 0.000 0.752 72 L CB -0.811 41.220 42.059 -0.047 0.000 0.896 72 L HN 0.241 nan 8.230 nan 0.000 0.433 73 K N 0.566 120.614 120.400 -0.587 0.000 2.001 73 K HA -0.195 4.125 4.320 0.000 0.000 0.208 73 K C 1.969 178.253 176.600 -0.527 0.000 1.048 73 K CA 1.541 57.460 56.287 -0.615 0.000 0.932 73 K CB 0.001 31.986 32.500 -0.857 0.000 0.715 73 K HN 0.242 nan 8.250 nan 0.000 0.437 74 E N 0.338 120.191 120.200 -0.578 0.000 2.110 74 E HA -0.118 4.232 4.350 0.000 0.000 0.193 74 E C 1.629 177.504 176.600 -1.209 0.000 0.988 74 E CA 1.044 57.026 56.400 -0.697 0.000 0.804 74 E CB 0.038 29.451 29.700 -0.477 0.000 0.745 74 E HN 0.344 nan 8.360 nan 0.000 0.458 75 N N 0.059 118.068 118.700 -1.151 0.000 2.550 75 N HA -0.079 4.662 4.740 0.000 0.000 0.186 75 N C -0.388 174.326 175.510 -1.326 0.000 1.110 75 N CA 0.585 52.809 53.050 -1.377 0.000 0.912 75 N CB 0.184 37.704 38.487 -1.612 0.000 0.968 75 N HN 0.104 nan 8.380 nan 0.000 0.448 76 F N -2.103 117.494 119.950 -0.588 0.000 2.965 76 F HA -0.233 4.294 4.527 0.000 0.000 0.287 76 F C 0.801 176.534 175.800 -0.111 0.000 0.790 76 F CA -0.313 57.514 58.000 -0.289 0.000 1.279 76 F CB -2.899 35.995 39.000 -0.178 0.000 1.409 76 F HN 0.035 nan 8.300 nan 0.000 0.446 77 F N 0.288 120.263 119.950 0.041 0.000 2.270 77 F HA 0.135 4.662 4.527 0.000 0.000 0.295 77 F C 1.703 177.472 175.800 -0.051 0.000 1.087 77 F CA 0.532 58.540 58.000 0.015 0.000 1.365 77 F CB 0.124 39.096 39.000 -0.046 0.000 1.056 77 F HN 0.071 nan 8.300 nan 0.000 0.506 78 I N 0.204 120.801 120.570 0.045 0.000 2.525 78 I HA 0.587 4.757 4.170 0.000 0.000 0.301 78 I C -0.530 175.620 176.117 0.057 0.000 0.992 78 I CA -1.125 60.157 61.300 -0.029 0.000 1.162 78 I CB 1.947 39.775 38.000 -0.287 0.000 1.332 78 I HN 0.021 nan 8.210 nan 0.000 0.458 79 I N 1.701 122.343 120.570 0.119 0.000 2.969 79 I HA 0.702 4.872 4.170 0.000 0.000 0.307 79 I C -2.833 173.180 176.117 -0.173 0.000 1.149 79 I CA -2.733 58.605 61.300 0.063 0.000 1.008 79 I CB 2.128 40.215 38.000 0.144 0.000 1.232 79 I HN 0.291 nan 8.210 nan 0.000 0.435 80 P HA 0.014 nan 4.420 nan 0.000 0.263 80 P C 0.925 177.957 177.300 -0.447 0.000 1.175 80 P CA 0.534 63.127 63.100 -0.844 0.000 0.761 80 P CB 0.710 31.683 31.700 -1.213 0.000 0.794 81 G N 3.188 111.812 108.800 -0.292 0.000 2.462 81 G HA2 -0.265 3.695 3.960 0.000 0.000 0.220 81 G HA3 -0.265 3.695 3.960 0.000 0.000 0.220 81 G C 1.116 176.010 174.900 -0.010 0.000 1.121 81 G CA 0.623 45.673 45.100 -0.083 0.000 0.758 81 G HN 0.461 nan 8.290 nan 0.000 0.559 82 E N 0.130 120.313 120.200 -0.027 0.000 2.110 82 E HA -0.100 4.250 4.350 0.000 0.000 0.193 82 E C 1.834 178.586 176.600 0.254 0.000 0.988 82 E CA 0.652 57.116 56.400 0.106 0.000 0.804 82 E CB -0.397 29.379 29.700 0.127 0.000 0.745 82 E HN 0.504 nan 8.360 nan 0.000 0.458 83 Y N 0.467 120.771 120.300 0.006 0.000 2.716 83 Y HA -0.047 4.503 4.550 0.000 0.000 0.302 83 Y C 1.390 177.343 175.900 0.087 0.000 1.160 83 Y CA 0.472 58.588 58.100 0.028 0.000 1.362 83 Y CB -0.459 38.007 38.460 0.011 0.000 0.988 83 Y HN 0.051 nan 8.280 nan 0.000 0.546 84 N N -0.118 118.726 118.700 0.239 0.000 2.205 84 N HA -0.028 4.712 4.740 0.000 0.000 0.201 84 N C -0.485 175.121 175.510 0.160 0.000 1.128 84 N CA 0.024 53.190 53.050 0.193 0.000 0.867 84 N CB -0.095 38.477 38.487 0.141 0.000 0.996 84 N HN 0.064 nan 8.380 nan 0.000 0.503 85 N N 0.720 119.512 118.700 0.154 0.000 2.365 85 N HA -0.052 4.688 4.740 0.000 0.000 0.265 85 N C 0.825 176.398 175.510 0.106 0.000 1.288 85 N CA 0.297 53.417 53.050 0.117 0.000 0.869 85 N CB 0.958 39.511 38.487 0.109 0.000 1.071 85 N HN 0.057 nan 8.380 nan 0.000 0.480 86 S N 1.584 117.318 115.700 0.058 0.000 2.343 86 S HA -0.059 4.411 4.470 0.000 0.000 0.212 86 S C 0.131 174.709 174.600 -0.036 0.000 1.033 86 S CA 0.909 59.117 58.200 0.014 0.000 1.004 86 S CB -0.107 63.097 63.200 0.007 0.000 0.977 86 S HN 0.838 nan 8.310 nan 0.000 0.427 87 T N 0.587 115.128 114.554 -0.022 0.000 0.541 87 T HA -0.118 4.232 4.350 0.000 0.000 0.774 87 T C -0.142 174.520 174.700 -0.065 0.000 0.992 87 T CA 0.460 62.536 62.100 -0.041 0.000 4.077 87 T CB -0.702 68.140 68.868 -0.044 0.000 2.303 87 T HN 0.630 nan 8.240 nan 0.000 0.398 88 E N 1.145 121.311 120.200 -0.055 0.000 2.127 88 E HA 0.405 4.755 4.350 0.000 0.000 0.295 88 E C 1.448 177.999 176.600 -0.082 0.000 1.155 88 E CA 1.410 57.776 56.400 -0.057 0.000 1.201 88 E CB -2.110 27.564 29.700 -0.043 0.000 1.083 88 E HN 2.231 nan 8.360 nan 0.000 0.472 89 N N 1.406 120.050 118.700 -0.095 0.000 2.853 89 N HA -0.394 4.346 4.740 0.000 0.000 0.239 89 N C 1.415 176.816 175.510 -0.182 0.000 0.967 89 N CA 1.994 54.971 53.050 -0.121 0.000 0.973 89 N CB -2.417 36.013 38.487 -0.095 0.000 1.104 89 N HN 1.380 nan 8.380 nan 0.000 0.602 90 N N -0.397 118.192 118.700 -0.184 0.000 2.628 90 N HA -0.335 4.405 4.740 0.000 0.000 0.250 90 N C 0.984 176.325 175.510 -0.281 0.000 1.045 90 N CA 2.130 55.054 53.050 -0.210 0.000 0.782 90 N CB -1.066 37.266 38.487 -0.259 0.000 0.989 90 N HN 1.174 nan 8.380 nan 0.000 0.547 91 R N -2.263 118.059 120.500 -0.297 0.000 3.297 91 R HA -0.347 3.993 4.340 0.000 0.000 0.236 91 R C 0.134 176.172 176.300 -0.438 0.000 0.828 91 R CA 2.462 58.303 56.100 -0.432 0.000 1.802 91 R CB -1.641 28.259 30.300 -0.667 0.000 1.548 91 R HN 0.584 nan 8.270 nan 0.000 0.579 92 Y N 0.155 120.409 120.300 -0.077 0.000 2.625 92 Y HA 0.272 4.822 4.550 0.000 0.000 0.285 92 Y C 1.887 177.727 175.900 -0.099 0.000 1.168 92 Y CA 0.122 58.233 58.100 0.019 0.000 1.250 92 Y CB 0.798 39.406 38.460 0.246 0.000 1.130 92 Y HN 0.060 nan 8.280 nan 0.000 0.526 93 S N 0.658 116.252 115.700 -0.175 0.000 2.382 93 S HA -0.217 4.253 4.470 0.000 0.000 0.228 93 S C 2.572 177.179 174.600 0.013 0.000 1.027 93 S CA 1.486 59.564 58.200 -0.203 0.000 0.991 93 S CB -0.126 62.964 63.200 -0.184 0.000 0.823 93 S HN 0.691 nan 8.310 nan 0.000 0.469 94 R N 1.413 121.925 120.500 0.020 0.000 2.328 94 R HA 0.146 4.487 4.340 0.000 0.000 0.207 94 R C 1.406 177.720 176.300 0.023 0.000 1.056 94 R CA 1.308 57.424 56.100 0.027 0.000 1.016 94 R CB -0.980 29.325 30.300 0.008 0.000 0.872 94 R HN 0.384 nan 8.270 nan 0.000 0.471 95 N N -1.334 117.407 118.700 0.067 0.000 2.220 95 N HA 0.121 4.862 4.740 0.000 0.000 0.195 95 N C 0.606 175.947 175.510 -0.281 0.000 1.123 95 N CA 0.135 53.108 53.050 -0.127 0.000 0.874 95 N CB 0.199 38.639 38.487 -0.079 0.000 0.995 95 N HN 0.345 nan 8.380 nan 0.000 0.498 96 F N 1.346 121.177 119.950 -0.199 0.000 2.234 96 F HA 0.138 4.665 4.527 0.000 0.000 0.296 96 F C 2.044 177.789 175.800 -0.092 0.000 1.089 96 F CA 0.527 58.468 58.000 -0.099 0.000 1.343 96 F CB -0.475 38.546 39.000 0.035 0.000 1.040 96 F HN -0.063 nan 8.300 nan 0.000 0.498 97 L N -1.013 120.294 121.223 0.140 0.000 2.083 97 L HA -0.247 4.093 4.340 0.000 0.000 0.209 97 L C 2.478 179.285 176.870 -0.105 0.000 1.083 97 L CA 1.632 56.541 54.840 0.115 0.000 0.752 97 L CB -0.970 41.211 42.059 0.203 0.000 0.899 97 L HN 0.172 nan 8.230 nan 0.000 0.433 98 H N -0.303 118.626 119.070 -0.235 0.000 2.289 98 H HA -0.250 4.306 4.556 0.000 0.000 0.296 98 H C 2.118 177.287 175.328 -0.264 0.000 1.091 98 H CA 2.235 58.119 56.048 -0.274 0.000 1.274 98 H CB -0.237 29.295 29.762 -0.383 0.000 1.364 98 H HN 0.211 nan 8.280 nan 0.000 0.490 99 Y N 0.817 120.833 120.300 -0.474 0.000 2.181 99 Y HA -0.173 4.377 4.550 0.000 0.000 0.288 99 Y C 2.815 178.441 175.900 -0.458 0.000 1.146 99 Y CA 1.322 58.980 58.100 -0.736 0.000 1.164 99 Y CB -0.915 37.074 38.460 -0.785 0.000 0.982 99 Y HN 0.393 nan 8.280 nan 0.000 0.515 100 Q N -0.176 119.532 119.800 -0.153 0.000 2.096 100 Q HA -0.182 4.158 4.340 0.000 0.000 0.204 100 Q C 2.341 178.265 176.000 -0.126 0.000 0.982 100 Q CA 2.106 57.889 55.803 -0.034 0.000 0.850 100 Q CB -0.400 28.460 28.738 0.203 0.000 0.901 100 Q HN 0.586 nan 8.270 nan 0.000 0.422 101 S N -0.870 114.580 115.700 -0.416 0.000 2.515 101 S HA -0.093 4.377 4.470 0.000 0.000 0.231 101 S C 1.151 175.595 174.600 -0.260 0.000 0.987 101 S CA 0.541 58.397 58.200 -0.573 0.000 0.936 101 S CB -0.108 62.537 63.200 -0.924 0.000 0.766 101 S HN 0.352 nan 8.310 nan 0.000 0.528 102 Y N 1.412 121.499 120.300 -0.356 0.000 2.458 102 Y HA 0.440 4.990 4.550 0.000 0.000 0.256 102 Y C 1.763 177.135 175.900 -0.879 0.000 1.159 102 Y CA -0.362 57.541 58.100 -0.327 0.000 1.261 102 Y CB 0.360 38.749 38.460 -0.118 0.000 1.119 102 Y HN 0.407 nan 8.280 nan 0.000 0.524 103 G N 0.021 108.254 108.800 -0.946 0.000 2.130 103 G HA2 -0.069 3.891 3.960 0.000 0.000 0.216 103 G HA3 -0.069 3.891 3.960 0.000 0.000 0.216 103 G C 0.039 174.648 174.900 -0.486 0.000 0.999 103 G CA -0.064 44.211 45.100 -1.374 0.000 0.686 103 G HN 0.571 nan 8.290 nan 0.000 0.515 104 A N -0.338 122.279 122.820 -0.339 0.000 2.325 104 A HA 0.743 5.063 4.320 0.000 0.000 0.333 104 A C 0.282 177.486 177.584 -0.633 0.000 1.155 104 A CA -0.348 51.471 52.037 -0.364 0.000 0.814 104 A CB 0.852 19.646 19.000 -0.343 0.000 1.206 104 A HN 0.580 nan 8.150 nan 0.000 0.482 105 N N 2.411 120.525 118.700 -0.976 0.000 2.427 105 N HA 0.116 4.856 4.740 0.000 0.000 0.269 105 N C -1.582 173.502 175.510 -0.711 0.000 1.235 105 N CA -1.865 50.417 53.050 -1.280 0.000 0.934 105 N CB 0.969 38.850 38.487 -1.010 0.000 1.121 105 N HN 0.267 nan 8.380 nan 0.000 0.480 106 P HA -0.130 nan 4.420 nan 0.000 0.219 106 P C 1.369 178.218 177.300 -0.751 0.000 1.146 106 P CA 0.666 63.306 63.100 -0.767 0.000 0.808 106 P CB 0.473 31.542 31.700 -1.051 0.000 0.779 107 V N 0.288 119.952 119.914 -0.416 0.000 2.323 107 V HA -0.193 3.927 4.120 0.000 0.000 0.244 107 V C 2.777 178.742 176.094 -0.214 0.000 1.041 107 V CA 1.334 63.528 62.300 -0.177 0.000 1.025 107 V CB -1.118 30.694 31.823 -0.018 0.000 0.656 107 V HN 0.014 nan 8.190 nan 0.000 0.451 108 L N -0.347 120.715 121.223 -0.268 0.000 1.971 108 L HA -0.227 4.113 4.340 0.000 0.000 0.215 108 L C 2.549 179.243 176.870 -0.292 0.000 1.072 108 L CA 1.795 56.488 54.840 -0.245 0.000 0.758 108 L CB -0.917 40.989 42.059 -0.254 0.000 0.889 108 L HN 0.218 nan 8.230 nan 0.000 0.433 109 V N -0.515 119.140 119.914 -0.431 0.000 2.250 109 V HA -0.350 3.770 4.120 0.000 0.000 0.250 109 V C 2.633 178.458 176.094 -0.449 0.000 1.060 109 V CA 1.872 63.844 62.300 -0.546 0.000 1.030 109 V CB -0.657 30.560 31.823 -1.011 0.000 0.643 109 V HN 0.517 nan 8.190 nan 0.000 0.445 110 Q N -0.167 119.395 119.800 -0.395 0.000 2.135 110 Q HA -0.222 4.118 4.340 0.000 0.000 0.204 110 Q C 2.196 178.100 176.000 -0.160 0.000 0.981 110 Q CA 2.307 57.971 55.803 -0.232 0.000 0.856 110 Q CB -0.953 27.750 28.738 -0.058 0.000 0.902 110 Q HN 0.904 nan 8.270 nan 0.000 0.425 111 D N 1.450 121.769 120.400 -0.135 0.000 2.104 111 D HA -0.181 4.459 4.640 0.000 0.000 0.194 111 D C 1.895 178.132 176.300 -0.104 0.000 0.994 111 D CA 1.733 55.679 54.000 -0.090 0.000 0.830 111 D CB -0.315 40.440 40.800 -0.075 0.000 0.959 111 D HN 0.277 nan 8.370 nan 0.000 0.452 112 K N -0.120 120.195 120.400 -0.142 0.000 2.074 112 K HA -0.065 4.255 4.320 0.000 0.000 0.209 112 K C 2.505 179.035 176.600 -0.118 0.000 1.048 112 K CA 1.141 57.347 56.287 -0.135 0.000 0.926 112 K CB -0.361 32.036 32.500 -0.171 0.000 0.713 112 K HN 0.411 nan 8.250 nan 0.000 0.444 113 L N 1.206 122.346 121.223 -0.139 0.000 2.042 113 L HA -0.180 4.160 4.340 0.000 0.000 0.210 113 L C 2.690 179.514 176.870 -0.076 0.000 1.076 113 L CA 1.327 56.101 54.840 -0.110 0.000 0.749 113 L CB -0.498 41.471 42.059 -0.150 0.000 0.893 113 L HN 0.189 nan 8.230 nan 0.000 0.432 114 K N 0.207 120.559 120.400 -0.079 0.000 2.209 114 K HA -0.133 4.187 4.320 0.000 0.000 0.204 114 K C 1.142 177.729 176.600 -0.022 0.000 1.048 114 K CA 1.119 57.384 56.287 -0.038 0.000 0.940 114 K CB 0.078 32.564 32.500 -0.023 0.000 0.729 114 K HN 0.319 nan 8.250 nan 0.000 0.451 115 N N 0.200 118.880 118.700 -0.034 0.000 2.268 115 N HA 0.072 4.813 4.740 0.000 0.000 0.204 115 N C -0.576 174.924 175.510 -0.017 0.000 1.124 115 N CA 0.118 53.154 53.050 -0.024 0.000 0.838 115 N CB 0.917 39.383 38.487 -0.034 0.000 0.994 115 N HN 0.125 nan 8.380 nan 0.000 0.489 116 A N 0.393 123.205 122.820 -0.013 0.000 2.306 116 A HA 0.500 4.820 4.320 0.000 0.000 0.330 116 A C 0.108 177.711 177.584 0.033 0.000 1.146 116 A CA -0.517 51.524 52.037 0.007 0.000 0.827 116 A CB 1.480 20.482 19.000 0.003 0.000 1.178 116 A HN 0.035 nan 8.150 nan 0.000 0.490 117 K N 1.295 121.729 120.400 0.056 0.000 2.292 117 K HA 0.636 4.956 4.320 0.000 0.000 0.257 117 K C -1.800 174.867 176.600 0.111 0.000 0.940 117 K CA -0.368 55.964 56.287 0.075 0.000 0.811 117 K CB 1.633 34.182 32.500 0.080 0.000 1.120 117 K HN 0.445 nan 8.250 nan 0.000 0.428 118 V N 4.191 124.169 119.914 0.106 0.000 2.623 118 V HA 0.287 4.407 4.120 0.000 0.000 0.304 118 V C -0.704 175.453 176.094 0.105 0.000 1.054 118 V CA -0.978 61.402 62.300 0.135 0.000 0.882 118 V CB 2.018 33.909 31.823 0.114 0.000 1.002 118 V HN 0.505 nan 8.190 nan 0.000 0.424 119 V N 5.830 125.821 119.914 0.127 0.000 2.407 119 V HA 0.425 4.545 4.120 0.000 0.000 0.278 119 V C -0.073 176.007 176.094 -0.023 0.000 1.037 119 V CA -0.498 61.793 62.300 -0.015 0.000 0.900 119 V CB 1.620 33.309 31.823 -0.224 0.000 0.983 119 V HN 0.579 nan 8.190 nan 0.000 0.459 120 I N 6.128 126.669 120.570 -0.048 0.000 2.287 120 I HA 0.251 4.421 4.170 0.000 0.000 0.290 120 I C 0.103 176.163 176.117 -0.096 0.000 1.069 120 I CA -0.134 61.148 61.300 -0.031 0.000 1.237 120 I CB 0.956 38.956 38.000 -0.000 0.000 1.418 120 I HN 0.450 nan 8.210 nan 0.000 0.481 121 L N 6.645 127.796 121.223 -0.120 0.000 2.375 121 L HA 0.438 4.778 4.340 0.000 0.000 0.276 121 L C 0.441 177.254 176.870 -0.095 0.000 1.162 121 L CA 0.140 54.871 54.840 -0.181 0.000 0.991 121 L CB -0.175 41.735 42.059 -0.247 0.000 1.315 121 L HN 0.905 nan 8.230 nan 0.000 0.431 122 G N 2.454 111.213 108.800 -0.070 0.000 3.233 122 G HA2 -0.155 3.806 3.960 0.000 0.000 0.686 122 G HA3 -0.155 3.806 3.960 0.000 0.000 0.686 122 G C -0.432 174.473 174.900 0.008 0.000 1.153 122 G CA -0.603 44.483 45.100 -0.024 0.000 0.853 122 G HN 0.576 nan 8.290 nan 0.000 0.582 123 C N 3.359 122.679 119.300 0.034 0.000 2.741 123 C HA 0.643 5.103 4.460 0.000 0.000 0.267 123 C C 1.836 176.877 174.990 0.085 0.000 1.549 123 C CA -0.052 59.001 59.018 0.058 0.000 1.772 123 C CB -0.549 27.236 27.740 0.076 0.000 2.962 123 C HN 1.260 nan 8.230 nan 0.000 0.514 124 G N 0.706 109.553 108.800 0.079 0.000 2.529 124 G HA2 0.385 4.345 3.960 0.000 0.000 0.277 124 G HA3 0.385 4.345 3.960 0.000 0.000 0.277 124 G C 1.261 176.194 174.900 0.055 0.000 1.383 124 G CA 0.420 45.574 45.100 0.091 0.000 1.050 124 G HN 0.448 nan 8.290 nan 0.000 0.526 125 G N -0.424 108.408 108.800 0.053 0.000 2.606 125 G HA2 -0.308 3.652 3.960 0.000 0.000 0.221 125 G HA3 -0.308 3.652 3.960 0.000 0.000 0.221 125 G C 1.726 176.659 174.900 0.054 0.000 1.152 125 G CA 1.384 46.497 45.100 0.021 0.000 0.765 125 G HN 0.455 nan 8.290 nan 0.000 0.595 126 I N 0.899 121.521 120.570 0.087 0.000 2.193 126 I HA 0.012 4.182 4.170 0.000 0.000 0.240 126 I C 3.115 179.275 176.117 0.073 0.000 1.084 126 I CA 1.087 62.435 61.300 0.080 0.000 1.365 126 I CB -0.470 37.584 38.000 0.090 0.000 1.064 126 I HN 0.242 nan 8.210 nan 0.000 0.410 127 G N 0.428 109.264 108.800 0.059 0.000 2.418 127 G HA2 -0.285 3.675 3.960 0.000 0.000 0.217 127 G HA3 -0.285 3.675 3.960 0.000 0.000 0.217 127 G C 1.497 176.422 174.900 0.042 0.000 1.158 127 G CA 0.633 45.762 45.100 0.048 0.000 0.771 127 G HN 0.290 nan 8.290 nan 0.000 0.545 128 N N 0.575 119.288 118.700 0.021 0.000 2.027 128 N HA -0.227 4.513 4.740 0.000 0.000 0.200 128 N C 1.914 177.410 175.510 -0.023 0.000 1.042 128 N CA 1.980 55.007 53.050 -0.037 0.000 0.871 128 N CB -0.514 37.890 38.487 -0.139 0.000 1.063 128 N HN 0.578 nan 8.380 nan 0.000 0.438 129 H N -0.474 118.551 119.070 -0.075 0.000 2.423 129 H HA 0.029 4.585 4.556 0.000 0.000 0.297 129 H C 2.103 177.407 175.328 -0.039 0.000 1.075 129 H CA 1.207 57.215 56.048 -0.067 0.000 1.342 129 H CB 0.272 29.991 29.762 -0.071 0.000 1.395 129 H HN 0.010 nan 8.280 nan 0.000 0.530 130 V N 0.198 120.200 119.914 0.147 0.000 2.358 130 V HA -0.251 3.869 4.120 0.000 0.000 0.246 130 V C 2.537 178.675 176.094 0.073 0.000 1.047 130 V CA 1.755 64.111 62.300 0.093 0.000 1.035 130 V CB -0.459 31.402 31.823 0.064 0.000 0.658 130 V HN 0.639 nan 8.190 nan 0.000 0.452 131 S N 0.122 115.854 115.700 0.053 0.000 2.383 131 S HA -0.146 4.324 4.470 0.000 0.000 0.227 131 S C 1.932 176.550 174.600 0.029 0.000 1.026 131 S CA 1.513 59.737 58.200 0.039 0.000 0.981 131 S CB -0.593 62.625 63.200 0.030 0.000 0.818 131 S HN 0.346 nan 8.310 nan 0.000 0.472 132 V N 2.629 122.547 119.914 0.006 0.000 2.261 132 V HA -0.148 3.972 4.120 0.000 0.000 0.246 132 V C 2.508 178.616 176.094 0.024 0.000 1.047 132 V CA 1.929 64.221 62.300 -0.013 0.000 1.015 132 V CB -0.982 30.785 31.823 -0.093 0.000 0.642 132 V HN 0.463 nan 8.190 nan 0.000 0.446 133 I N -0.193 120.408 120.570 0.053 0.000 2.194 133 I HA -0.290 3.880 4.170 0.000 0.000 0.246 133 I C 2.416 178.571 176.117 0.063 0.000 1.093 133 I CA 1.732 63.072 61.300 0.067 0.000 1.355 133 I CB -0.409 37.643 38.000 0.087 0.000 1.046 133 I HN 0.264 nan 8.210 nan 0.000 0.413 134 L N 0.283 121.542 121.223 0.060 0.000 2.056 134 L HA -0.178 4.162 4.340 0.000 0.000 0.207 134 L C 2.890 179.794 176.870 0.057 0.000 1.078 134 L CA 1.270 56.144 54.840 0.057 0.000 0.749 134 L CB -0.771 41.323 42.059 0.058 0.000 0.901 134 L HN 0.249 nan 8.230 nan 0.000 0.433 135 A N -0.653 122.201 122.820 0.058 0.000 1.858 135 A HA -0.237 4.083 4.320 0.000 0.000 0.216 135 A C 2.372 180.016 177.584 0.101 0.000 1.190 135 A CA 2.433 54.509 52.037 0.066 0.000 0.617 135 A CB -1.060 17.971 19.000 0.052 0.000 0.827 135 A HN 0.314 nan 8.150 nan 0.000 0.443 136 T N -0.482 114.129 114.554 0.094 0.000 2.897 136 T HA -0.066 4.284 4.350 0.000 0.000 0.271 136 T C 1.732 176.560 174.700 0.213 0.000 1.084 136 T CA 1.706 63.882 62.100 0.127 0.000 1.123 136 T CB -0.255 68.659 68.868 0.077 0.000 0.865 136 T HN 0.420 nan 8.240 nan 0.000 0.496 137 S N -0.867 114.923 115.700 0.149 0.000 2.556 137 S HA 0.403 4.873 4.470 0.000 0.000 0.216 137 S C 1.370 175.904 174.600 -0.110 0.000 0.970 137 S CA 0.462 58.730 58.200 0.113 0.000 0.912 137 S CB 0.723 63.971 63.200 0.081 0.000 0.790 137 S HN 0.691 nan 8.310 nan 0.000 0.504 138 G N 1.481 110.257 108.800 -0.040 0.000 2.154 138 G HA2 -0.152 3.808 3.960 0.000 0.000 0.186 138 G HA3 -0.152 3.808 3.960 0.000 0.000 0.186 138 G C -0.084 174.770 174.900 -0.077 0.000 1.000 138 G CA -0.741 44.260 45.100 -0.165 0.000 0.664 138 G HN 0.331 nan 8.290 nan 0.000 0.513 139 I N 2.158 122.717 120.570 -0.018 0.000 2.668 139 I HA 0.177 4.347 4.170 0.000 0.000 0.285 139 I C 2.010 178.137 176.117 0.016 0.000 1.168 139 I CA 1.136 62.436 61.300 0.000 0.000 1.424 139 I CB 0.341 38.358 38.000 0.027 0.000 1.377 139 I HN 0.147 nan 8.210 nan 0.000 0.560 140 G N 6.184 114.989 108.800 0.009 0.000 2.433 140 G HA2 -0.151 3.809 3.960 0.000 0.000 0.216 140 G HA3 -0.151 3.809 3.960 0.000 0.000 0.216 140 G C 0.611 175.528 174.900 0.029 0.000 1.186 140 G CA 0.240 45.352 45.100 0.020 0.000 0.779 140 G HN 0.659 nan 8.290 nan 0.000 0.543 141 E N -0.749 119.469 120.200 0.030 0.000 2.248 141 E HA 0.610 4.960 4.350 0.000 0.000 0.267 141 E C -1.522 175.101 176.600 0.039 0.000 0.877 141 E CA -0.679 55.741 56.400 0.034 0.000 0.759 141 E CB 1.739 31.459 29.700 0.033 0.000 1.182 141 E HN 0.078 nan 8.360 nan 0.000 0.418 142 I N 4.832 125.422 120.570 0.034 0.000 2.499 142 I HA 0.343 4.513 4.170 0.000 0.000 0.288 142 I C -0.843 175.286 176.117 0.021 0.000 1.048 142 I CA -0.690 60.630 61.300 0.034 0.000 1.062 142 I CB 1.854 39.875 38.000 0.034 0.000 1.238 142 I HN 0.483 nan 8.210 nan 0.000 0.426 143 I N 7.064 127.641 120.570 0.012 0.000 2.328 143 I HA 0.310 4.480 4.170 0.000 0.000 0.287 143 I C -0.540 175.556 176.117 -0.034 0.000 1.012 143 I CA -0.284 61.008 61.300 -0.013 0.000 1.195 143 I CB 0.951 38.937 38.000 -0.024 0.000 1.350 143 I HN 0.268 nan 8.210 nan 0.000 0.464 144 L N 7.724 128.931 121.223 -0.026 0.000 2.260 144 L HA 0.503 4.843 4.340 0.000 0.000 0.289 144 L C -0.419 176.421 176.870 -0.049 0.000 1.057 144 L CA -0.253 54.571 54.840 -0.027 0.000 0.811 144 L CB 0.443 42.502 42.059 0.000 0.000 1.184 144 L HN 0.482 nan 8.230 nan 0.000 0.429 145 I N 3.700 124.224 120.570 -0.077 0.000 2.354 145 I HA 0.450 4.620 4.170 0.000 0.000 0.286 145 I C -0.504 175.570 176.117 -0.071 0.000 1.007 145 I CA 0.019 61.260 61.300 -0.098 0.000 1.167 145 I CB 1.315 39.210 38.000 -0.175 0.000 1.320 145 I HN 0.631 nan 8.210 nan 0.000 0.458 146 D N 3.985 124.357 120.400 -0.047 0.000 2.742 146 D HA 0.148 4.788 4.640 0.000 0.000 0.262 146 D C -0.916 175.372 176.300 -0.020 0.000 1.240 146 D CA -0.342 53.644 54.000 -0.024 0.000 0.752 146 D CB 2.031 42.834 40.800 0.004 0.000 1.290 146 D HN 0.413 nan 8.370 nan 0.000 0.420 147 N N 0.394 119.088 118.700 -0.009 0.000 2.143 147 N HA 0.106 4.846 4.740 0.000 0.000 0.229 147 N C -1.133 174.374 175.510 -0.004 0.000 1.294 147 N CA -0.104 52.940 53.050 -0.010 0.000 0.883 147 N CB 0.648 39.127 38.487 -0.012 0.000 1.148 147 N HN 0.228 nan 8.380 nan 0.000 0.511 148 D N 0.548 120.951 120.400 0.005 0.000 2.354 148 D HA 0.208 4.848 4.640 0.000 0.000 0.247 148 D C 0.020 176.312 176.300 -0.014 0.000 1.138 148 D CA 0.226 54.228 54.000 0.004 0.000 0.958 148 D CB 0.843 41.657 40.800 0.023 0.000 1.144 148 D HN 0.079 nan 8.370 nan 0.000 0.458 149 Q N -0.153 119.632 119.800 -0.025 0.000 2.248 149 Q HA 0.490 4.830 4.340 0.000 0.000 0.263 149 Q C -0.370 175.589 176.000 -0.068 0.000 1.007 149 Q CA -0.586 55.182 55.803 -0.058 0.000 0.877 149 Q CB 1.710 30.416 28.738 -0.055 0.000 1.315 149 Q HN 0.328 nan 8.270 nan 0.000 0.454 150 I N 1.870 122.352 120.570 -0.147 0.000 2.578 150 I HA -0.025 4.145 4.170 0.000 0.000 0.286 150 I C 0.639 176.710 176.117 -0.077 0.000 1.126 150 I CA 0.391 61.589 61.300 -0.170 0.000 1.380 150 I CB 0.146 37.893 38.000 -0.423 0.000 1.408 150 I HN 0.485 nan 8.210 nan 0.000 0.532 151 E N 4.635 124.828 120.200 -0.012 0.000 2.292 151 E HA 0.132 4.482 4.350 0.000 0.000 0.258 151 E C 0.887 177.497 176.600 0.016 0.000 1.115 151 E CA -0.453 55.947 56.400 0.000 0.000 0.929 151 E CB 0.933 30.640 29.700 0.011 0.000 1.161 151 E HN 0.572 nan 8.360 nan 0.000 0.453 152 N N -0.409 118.298 118.700 0.011 0.000 2.058 152 N HA -0.176 4.564 4.740 0.000 0.000 0.191 152 N C 1.559 177.086 175.510 0.029 0.000 1.037 152 N CA 1.819 54.878 53.050 0.016 0.000 0.848 152 N CB 0.086 38.577 38.487 0.006 0.000 1.021 152 N HN 0.506 nan 8.380 nan 0.000 0.422 153 T N -2.422 112.147 114.554 0.025 0.000 3.072 153 T HA 0.037 4.387 4.350 0.000 0.000 0.266 153 T C 1.137 175.861 174.700 0.041 0.000 1.127 153 T CA 0.831 62.946 62.100 0.024 0.000 1.107 153 T CB -0.543 68.332 68.868 0.011 0.000 0.910 153 T HN 0.264 nan 8.240 nan 0.000 0.513 154 N N 0.852 119.595 118.700 0.073 0.000 2.453 154 N HA 0.138 4.878 4.740 0.000 0.000 0.183 154 N C 1.356 176.934 175.510 0.114 0.000 1.041 154 N CA 0.435 53.555 53.050 0.116 0.000 0.900 154 N CB -0.335 38.279 38.487 0.212 0.000 0.961 154 N HN 0.367 nan 8.380 nan 0.000 0.443 155 L N 0.071 121.354 121.223 0.100 0.000 2.478 155 L HA -0.024 4.317 4.340 0.000 0.000 0.223 155 L C 1.751 178.635 176.870 0.023 0.000 1.140 155 L CA 0.753 55.644 54.840 0.085 0.000 0.842 155 L CB -0.205 41.901 42.059 0.079 0.000 0.953 155 L HN 0.185 nan 8.230 nan 0.000 0.452 156 T N -1.226 113.334 114.554 0.010 0.000 2.978 156 T HA -0.037 4.313 4.350 0.000 0.000 0.262 156 T C 2.042 176.717 174.700 -0.042 0.000 1.063 156 T CA 0.886 62.977 62.100 -0.014 0.000 1.140 156 T CB 0.065 68.928 68.868 -0.009 0.000 0.886 156 T HN 0.286 nan 8.240 nan 0.000 0.470 157 R N 0.680 121.155 120.500 -0.042 0.000 2.123 157 R HA 0.195 4.536 4.340 0.000 0.000 0.209 157 R C 0.714 176.959 176.300 -0.093 0.000 1.078 157 R CA 0.491 56.553 56.100 -0.063 0.000 1.028 157 R CB 0.296 30.571 30.300 -0.042 0.000 0.939 157 R HN 0.373 nan 8.270 nan 0.000 0.463 158 Q N 1.252 120.962 119.800 -0.150 0.000 2.569 158 Q HA 0.154 4.494 4.340 0.000 0.000 0.226 158 Q C 0.325 176.072 176.000 -0.422 0.000 1.136 158 Q CA -0.202 55.388 55.803 -0.355 0.000 0.947 158 Q CB 1.904 30.295 28.738 -0.577 0.000 1.218 158 Q HN 0.009 nan 8.270 nan 0.000 0.547 159 V N 2.346 122.087 119.914 -0.289 0.000 3.207 159 V HA -0.235 3.885 4.120 0.000 0.000 0.273 159 V C 1.363 177.311 176.094 -0.244 0.000 1.182 159 V CA 1.764 63.922 62.300 -0.237 0.000 1.186 159 V CB -0.229 31.448 31.823 -0.242 0.000 0.801 159 V HN 0.713 nan 8.190 nan 0.000 0.548 160 L N -2.031 118.978 121.223 -0.357 0.000 2.640 160 L HA 0.297 4.637 4.340 0.000 0.000 0.230 160 L C 0.350 177.269 176.870 0.082 0.000 1.123 160 L CA 0.058 54.785 54.840 -0.188 0.000 0.900 160 L CB 0.118 42.058 42.059 -0.199 0.000 1.146 160 L HN 0.217 nan 8.230 nan 0.000 0.484 161 F N -0.670 119.260 119.950 -0.033 0.000 2.450 161 F HA 0.331 4.858 4.527 0.000 0.000 0.332 161 F C 0.779 176.566 175.800 -0.021 0.000 1.093 161 F CA -0.982 57.004 58.000 -0.024 0.000 1.003 161 F CB 1.819 40.808 39.000 -0.018 0.000 1.151 161 F HN -0.181 nan 8.300 nan 0.000 0.474 162 S N 1.270 117.073 115.700 0.170 0.000 2.713 162 S HA 0.124 4.594 4.470 0.000 0.000 0.283 162 S C 0.893 175.526 174.600 0.055 0.000 1.161 162 S CA -0.767 57.481 58.200 0.080 0.000 0.999 162 S CB 1.589 64.814 63.200 0.042 0.000 1.039 162 S HN 0.666 nan 8.310 nan 0.000 0.548 163 E N 0.750 120.970 120.200 0.033 0.000 2.209 163 E HA -0.202 4.148 4.350 0.000 0.000 0.196 163 E C 1.002 177.600 176.600 -0.003 0.000 0.993 163 E CA 0.987 57.397 56.400 0.016 0.000 0.819 163 E CB -0.034 29.672 29.700 0.011 0.000 0.745 163 E HN 0.629 nan 8.360 nan 0.000 0.477 164 D N 0.328 120.725 120.400 -0.005 0.000 2.351 164 D HA -0.142 4.498 4.640 0.000 0.000 0.216 164 D C 0.838 177.113 176.300 -0.041 0.000 0.968 164 D CA 0.923 54.912 54.000 -0.018 0.000 0.899 164 D CB 0.126 40.920 40.800 -0.011 0.000 0.907 164 D HN 0.049 nan 8.370 nan 0.000 0.514 165 D N -0.701 119.663 120.400 -0.059 0.000 2.379 165 D HA 0.050 4.690 4.640 0.000 0.000 0.208 165 D C 0.163 176.366 176.300 -0.161 0.000 1.065 165 D CA -0.053 53.870 54.000 -0.127 0.000 0.848 165 D CB 0.457 41.145 40.800 -0.187 0.000 0.949 165 D HN 0.047 nan 8.370 nan 0.000 0.509 166 V N 0.731 120.583 119.914 -0.104 0.000 2.720 166 V HA 0.267 4.388 4.120 0.000 0.000 0.307 166 V C 1.834 177.877 176.094 -0.085 0.000 1.071 166 V CA 1.412 63.659 62.300 -0.089 0.000 1.199 166 V CB 0.500 32.296 31.823 -0.045 0.000 0.900 166 V HN 0.516 nan 8.190 nan 0.000 0.494 167 G N 3.854 112.602 108.800 -0.086 0.000 2.358 167 G HA2 -0.225 3.735 3.960 0.000 0.000 0.224 167 G HA3 -0.225 3.735 3.960 0.000 0.000 0.224 167 G C 0.348 175.196 174.900 -0.087 0.000 1.073 167 G CA 0.194 45.251 45.100 -0.072 0.000 0.635 167 G HN 0.634 nan 8.290 nan 0.000 0.509 168 K N 1.235 121.565 120.400 -0.117 0.000 2.180 168 K HA 0.343 4.663 4.320 0.000 0.000 0.251 168 K C 0.003 176.520 176.600 -0.139 0.000 1.014 168 K CA -0.528 55.687 56.287 -0.120 0.000 0.913 168 K CB 0.245 32.665 32.500 -0.133 0.000 1.008 168 K HN 0.256 nan 8.250 nan 0.000 0.490 169 N N 2.151 120.787 118.700 -0.106 0.000 2.492 169 N HA -0.020 4.720 4.740 0.000 0.000 0.262 169 N C 0.772 176.209 175.510 -0.123 0.000 1.202 169 N CA 0.202 53.198 53.050 -0.091 0.000 0.926 169 N CB 0.760 39.214 38.487 -0.055 0.000 1.078 169 N HN 0.427 nan 8.380 nan 0.000 0.454 170 K N 0.605 120.948 120.400 -0.095 0.000 2.020 170 K HA -0.196 4.124 4.320 0.000 0.000 0.212 170 K C 1.894 178.512 176.600 0.031 0.000 1.050 170 K CA 2.113 58.377 56.287 -0.038 0.000 0.929 170 K CB -0.380 32.175 32.500 0.092 0.000 0.714 170 K HN 0.735 nan 8.250 nan 0.000 0.443 171 T N -0.858 113.708 114.554 0.020 0.000 2.833 171 T HA -0.197 4.153 4.350 0.000 0.000 0.269 171 T C 1.895 176.604 174.700 0.016 0.000 1.054 171 T CA 1.471 63.587 62.100 0.027 0.000 1.135 171 T CB -0.140 68.731 68.868 0.006 0.000 0.869 171 T HN 0.346 nan 8.240 nan 0.000 0.466 172 E N 0.579 120.772 120.200 -0.012 0.000 2.038 172 E HA -0.141 4.209 4.350 0.000 0.000 0.195 172 E C 2.200 178.794 176.600 -0.009 0.000 1.000 172 E CA 1.702 58.090 56.400 -0.019 0.000 0.803 172 E CB -0.266 29.409 29.700 -0.042 0.000 0.750 172 E HN 0.431 nan 8.360 nan 0.000 0.448 173 V N 1.095 120.993 119.914 -0.027 0.000 2.358 173 V HA -0.249 3.871 4.120 0.000 0.000 0.246 173 V C 2.389 178.546 176.094 0.104 0.000 1.047 173 V CA 1.704 64.006 62.300 0.003 0.000 1.035 173 V CB -0.424 31.330 31.823 -0.116 0.000 0.658 173 V HN 0.352 nan 8.190 nan 0.000 0.452 174 I N 0.321 120.988 120.570 0.161 0.000 2.226 174 I HA -0.286 3.884 4.170 0.000 0.000 0.245 174 I C 2.574 178.736 176.117 0.075 0.000 1.100 174 I CA 1.967 63.358 61.300 0.151 0.000 1.374 174 I CB -0.407 37.680 38.000 0.145 0.000 1.057 174 I HN 0.311 nan 8.210 nan 0.000 0.413 175 K N 2.039 122.471 120.400 0.053 0.000 2.032 175 K HA -0.232 4.088 4.320 0.000 0.000 0.209 175 K C 2.236 178.853 176.600 0.028 0.000 1.048 175 K CA 1.872 58.178 56.287 0.032 0.000 0.927 175 K CB -0.265 32.247 32.500 0.020 0.000 0.712 175 K HN 0.347 nan 8.250 nan 0.000 0.441 176 R N 0.011 120.527 120.500 0.027 0.000 2.075 176 R HA -0.035 4.305 4.340 0.000 0.000 0.232 176 R C 1.695 178.011 176.300 0.026 0.000 1.126 176 R CA 1.442 57.555 56.100 0.021 0.000 0.963 176 R CB -0.410 29.898 30.300 0.014 0.000 0.858 176 R HN 0.125 nan 8.270 nan 0.000 0.435 177 E N 1.209 121.433 120.200 0.040 0.000 2.204 177 E HA -0.091 4.259 4.350 0.000 0.000 0.194 177 E C 2.102 178.716 176.600 0.023 0.000 0.989 177 E CA 0.943 57.364 56.400 0.035 0.000 0.824 177 E CB -0.067 29.665 29.700 0.053 0.000 0.756 177 E HN 0.476 nan 8.360 nan 0.000 0.477 178 L N 0.023 121.262 121.223 0.027 0.000 2.240 178 L HA -0.037 4.303 4.340 0.000 0.000 0.211 178 L C 2.394 179.279 176.870 0.025 0.000 1.106 178 L CA 0.393 55.248 54.840 0.024 0.000 0.793 178 L CB -0.234 41.842 42.059 0.028 0.000 0.927 178 L HN 0.081 nan 8.230 nan 0.000 0.446 179 L N -0.385 120.852 121.223 0.023 0.000 2.131 179 L HA -0.137 4.203 4.340 0.000 0.000 0.206 179 L C 2.516 179.395 176.870 0.016 0.000 1.087 179 L CA 1.038 55.890 54.840 0.020 0.000 0.767 179 L CB -0.313 41.757 42.059 0.017 0.000 0.917 179 L HN 0.191 nan 8.230 nan 0.000 0.441 180 K N 0.048 120.456 120.400 0.013 0.000 2.103 180 K HA -0.200 4.120 4.320 0.000 0.000 0.207 180 K C 2.212 178.816 176.600 0.006 0.000 1.048 180 K CA 1.457 57.749 56.287 0.008 0.000 0.930 180 K CB -0.084 32.420 32.500 0.007 0.000 0.716 180 K HN 0.208 nan 8.250 nan 0.000 0.444 181 R N -0.207 120.299 120.500 0.011 0.000 2.161 181 R HA 0.053 4.393 4.340 0.000 0.000 0.213 181 R C 0.234 176.546 176.300 0.020 0.000 1.055 181 R CA 0.490 56.596 56.100 0.011 0.000 0.996 181 R CB 0.255 30.562 30.300 0.012 0.000 0.901 181 R HN 0.034 nan 8.270 nan 0.000 0.456 182 N N -0.714 118.003 118.700 0.029 0.000 2.812 182 N HA -0.016 4.724 4.740 0.000 0.000 0.262 182 N C -0.560 174.973 175.510 0.039 0.000 1.241 182 N CA -0.075 53.000 53.050 0.043 0.000 0.854 182 N CB 1.473 40.008 38.487 0.080 0.000 1.506 182 N HN -0.034 nan 8.380 nan 0.000 0.576 183 S N 0.620 116.337 115.700 0.028 0.000 2.593 183 S HA 0.070 4.540 4.470 0.000 0.000 0.217 183 S C 1.303 175.921 174.600 0.030 0.000 0.966 183 S CA 0.790 59.005 58.200 0.024 0.000 0.914 183 S CB 0.067 63.276 63.200 0.014 0.000 0.776 183 S HN 0.546 nan 8.310 nan 0.000 0.523 184 E N 1.552 121.778 120.200 0.043 0.000 2.502 184 E HA 0.401 4.751 4.350 0.000 0.000 0.194 184 E C 0.592 177.223 176.600 0.053 0.000 1.062 184 E CA 0.457 56.887 56.400 0.050 0.000 0.867 184 E CB -0.764 28.977 29.700 0.068 0.000 0.888 184 E HN 0.975 nan 8.360 nan 0.000 0.510 185 I N -2.807 117.794 120.570 0.051 0.000 2.648 185 I HA 0.711 4.881 4.170 0.000 0.000 0.304 185 I C 0.012 176.150 176.117 0.035 0.000 1.009 185 I CA -0.973 60.355 61.300 0.046 0.000 1.114 185 I CB 2.590 40.621 38.000 0.053 0.000 1.293 185 I HN -0.058 nan 8.210 nan 0.000 0.449 186 S N 4.645 120.363 115.700 0.031 0.000 2.509 186 S HA 0.831 5.301 4.470 0.000 0.000 0.297 186 S C -0.824 173.791 174.600 0.025 0.000 1.118 186 S CA -0.449 57.766 58.200 0.025 0.000 1.074 186 S CB 1.681 64.894 63.200 0.022 0.000 1.038 186 S HN 0.653 nan 8.310 nan 0.000 0.498 187 V N 3.130 123.056 119.914 0.020 0.000 2.733 187 V HA 0.595 4.715 4.120 0.000 0.000 0.306 187 V C -0.441 175.660 176.094 0.012 0.000 1.084 187 V CA -0.682 61.629 62.300 0.018 0.000 0.905 187 V CB 1.972 33.807 31.823 0.020 0.000 1.010 187 V HN 1.047 nan 8.190 nan 0.000 0.424 188 S N 3.023 118.728 115.700 0.008 0.000 2.648 188 S HA 0.791 5.262 4.470 0.000 0.000 0.305 188 S C -0.850 173.745 174.600 -0.007 0.000 1.094 188 S CA -1.030 57.170 58.200 0.001 0.000 0.983 188 S CB 2.217 65.416 63.200 -0.000 0.000 1.101 188 S HN 0.771 nan 8.310 nan 0.000 0.514 189 E N 0.222 120.415 120.200 -0.012 0.000 2.277 189 E HA 0.652 5.002 4.350 0.000 0.000 0.266 189 E C -1.288 175.294 176.600 -0.029 0.000 0.901 189 E CA -0.595 55.794 56.400 -0.019 0.000 0.782 189 E CB 2.010 31.702 29.700 -0.014 0.000 1.228 189 E HN 0.409 nan 8.360 nan 0.000 0.424 190 I N 1.511 122.057 120.570 -0.041 0.000 2.500 190 I HA 0.324 4.494 4.170 0.000 0.000 0.286 190 I C -0.728 175.359 176.117 -0.050 0.000 1.063 190 I CA -0.817 60.453 61.300 -0.050 0.000 1.062 190 I CB 1.946 39.904 38.000 -0.071 0.000 1.223 190 I HN 0.562 nan 8.210 nan 0.000 0.435 191 A N 7.487 130.283 122.820 -0.040 0.000 2.805 191 A HA 0.607 4.927 4.320 0.000 0.000 0.301 191 A C -0.748 176.812 177.584 -0.040 0.000 1.557 191 A CA 0.055 52.071 52.037 -0.035 0.000 1.254 191 A CB -0.259 18.724 19.000 -0.027 0.000 1.114 191 A HN 0.552 nan 8.150 nan 0.000 0.553 192 L N 2.090 123.284 121.223 -0.049 0.000 2.565 192 L HA 0.523 4.863 4.340 0.000 0.000 0.261 192 L C -1.896 174.940 176.870 -0.057 0.000 0.932 192 L CA -0.407 54.399 54.840 -0.058 0.000 0.878 192 L CB 1.976 43.984 42.059 -0.085 0.000 1.333 192 L HN 0.424 nan 8.230 nan 0.000 0.409 193 N N 4.893 123.569 118.700 -0.040 0.000 2.361 193 N HA 0.503 5.243 4.740 0.000 0.000 0.302 193 N C -0.812 174.677 175.510 -0.034 0.000 1.074 193 N CA -0.515 52.519 53.050 -0.027 0.000 0.850 193 N CB 2.411 40.907 38.487 0.015 0.000 1.228 193 N HN 0.505 nan 8.380 nan 0.000 0.491 194 I N 2.706 123.252 120.570 -0.039 0.000 2.471 194 I HA 0.045 4.215 4.170 0.000 0.000 0.294 194 I C 1.071 177.232 176.117 0.072 0.000 1.123 194 I CA 0.108 61.395 61.300 -0.022 0.000 1.336 194 I CB -0.680 37.311 38.000 -0.015 0.000 1.430 194 I HN 0.320 nan 8.210 nan 0.000 0.533 195 N N 4.006 122.733 118.700 0.045 0.000 2.439 195 N HA 0.053 4.793 4.740 0.000 0.000 0.176 195 N C 0.218 175.789 175.510 0.101 0.000 1.029 195 N CA 0.558 53.668 53.050 0.100 0.000 0.886 195 N CB 0.765 39.287 38.487 0.058 0.000 1.057 195 N HN 0.546 nan 8.380 nan 0.000 0.437 196 D N -0.813 119.512 120.400 -0.126 0.000 2.419 196 D HA 0.055 4.695 4.640 0.000 0.000 0.234 196 D C 0.500 176.316 176.300 -0.806 0.000 1.014 196 D CA -0.641 53.108 54.000 -0.418 0.000 0.919 196 D CB 1.831 42.499 40.800 -0.220 0.000 1.366 196 D HN -0.035 nan 8.370 nan 0.000 0.490 197 Y N 1.527 120.915 120.300 -1.519 0.000 2.181 197 Y HA -0.320 4.230 4.550 0.000 0.000 0.284 197 Y C 2.377 177.959 175.900 -0.530 0.000 1.179 197 Y CA 2.672 59.983 58.100 -1.316 0.000 1.179 197 Y CB -0.169 37.521 38.460 -1.283 0.000 0.973 197 Y HN 0.451 nan 8.280 nan 0.000 0.519 198 T N -3.055 111.362 114.554 -0.228 0.000 3.035 198 T HA -0.133 4.217 4.350 0.000 0.000 0.268 198 T C 1.423 176.056 174.700 -0.113 0.000 1.109 198 T CA 1.093 63.179 62.100 -0.024 0.000 1.119 198 T CB -0.404 68.507 68.868 0.072 0.000 0.900 198 T HN 0.346 nan 8.240 nan 0.000 0.503 199 D N 1.539 121.796 120.400 -0.238 0.000 2.265 199 D HA -0.002 4.638 4.640 0.000 0.000 0.208 199 D C 1.913 178.040 176.300 -0.290 0.000 0.977 199 D CA 0.599 54.476 54.000 -0.205 0.000 0.871 199 D CB -0.226 40.461 40.800 -0.188 0.000 0.925 199 D HN 0.424 nan 8.370 nan 0.000 0.485 200 L N 0.335 121.254 121.223 -0.507 0.000 2.191 200 L HA -0.155 4.185 4.340 0.000 0.000 0.212 200 L C 2.312 178.732 176.870 -0.749 0.000 1.103 200 L CA 0.817 55.192 54.840 -0.775 0.000 0.769 200 L CB -0.449 40.890 42.059 -1.200 0.000 0.908 200 L HN 0.169 nan 8.230 nan 0.000 0.438 201 H N 0.687 119.545 119.070 -0.353 0.000 2.457 201 H HA -0.144 4.412 4.556 0.000 0.000 0.297 201 H C 1.800 177.114 175.328 -0.024 0.000 1.092 201 H CA 1.243 57.284 56.048 -0.011 0.000 1.309 201 H CB 0.099 29.895 29.762 0.057 0.000 1.382 201 H HN 0.389 nan 8.280 nan 0.000 0.535 202 K N 0.672 121.066 120.400 -0.010 0.000 2.487 202 K HA 0.088 4.409 4.320 0.000 0.000 0.192 202 K C 0.324 176.876 176.600 -0.079 0.000 1.027 202 K CA -0.042 56.227 56.287 -0.030 0.000 1.054 202 K CB 0.714 33.176 32.500 -0.062 0.000 0.824 202 K HN -0.082 nan 8.250 nan 0.000 0.510 203 V N 4.189 124.016 119.914 -0.144 0.000 2.465 203 V HA 0.128 4.249 4.120 0.000 0.000 0.279 203 V C -1.866 174.252 176.094 0.039 0.000 1.045 203 V CA -1.912 60.252 62.300 -0.226 0.000 0.938 203 V CB 0.889 32.297 31.823 -0.692 0.000 0.986 203 V HN 0.132 nan 8.190 nan 0.000 0.467 204 P HA 0.187 nan 4.420 nan 0.000 0.272 204 P C -0.228 177.288 177.300 0.360 0.000 1.240 204 P CA -0.464 62.733 63.100 0.163 0.000 0.791 204 P CB 0.775 32.525 31.700 0.083 0.000 0.978 205 E N -0.273 120.103 120.200 0.293 0.000 2.392 205 E HA 0.419 4.769 4.350 0.000 0.000 0.264 205 E C -0.194 176.573 176.600 0.278 0.000 1.024 205 E CA 0.005 56.577 56.400 0.287 0.000 0.903 205 E CB 0.616 30.413 29.700 0.161 0.000 0.963 205 E HN 0.545 nan 8.360 nan 0.000 0.432 206 A N 2.421 125.416 122.820 0.293 0.000 2.588 206 A HA 0.207 4.527 4.320 0.000 0.000 0.290 206 A C 0.089 177.785 177.584 0.187 0.000 1.136 206 A CA -0.670 51.513 52.037 0.243 0.000 0.681 206 A CB 1.071 20.266 19.000 0.325 0.000 1.282 206 A HN 0.643 nan 8.150 nan 0.000 0.421 207 D N -0.532 119.970 120.400 0.170 0.000 2.178 207 D HA -0.001 4.639 4.640 0.000 0.000 0.201 207 D C 0.243 176.703 176.300 0.267 0.000 0.980 207 D CA 2.202 56.310 54.000 0.180 0.000 0.842 207 D CB 0.288 41.171 40.800 0.139 0.000 0.948 207 D HN 0.434 nan 8.370 nan 0.000 0.472 208 I N -1.174 119.552 120.570 0.260 0.000 2.842 208 I HA 0.144 4.314 4.170 0.000 0.000 0.296 208 I C -1.820 174.537 176.117 0.400 0.000 1.538 208 I CA -0.807 60.632 61.300 0.232 0.000 0.994 208 I CB 1.816 39.927 38.000 0.186 0.000 1.372 208 I HN -0.286 nan 8.210 nan 0.000 0.478 209 W N 5.868 127.239 121.300 0.118 0.000 2.478 209 W HA 0.580 5.240 4.660 0.000 0.000 0.318 209 W C -0.674 175.910 176.519 0.109 0.000 1.062 209 W CA -1.051 56.358 57.345 0.106 0.000 1.210 209 W CB 1.470 30.996 29.460 0.109 0.000 1.325 209 W HN 0.032 nan 8.180 nan 0.000 0.496 210 V N 4.772 124.847 119.914 0.269 0.000 2.364 210 V HA 0.272 4.392 4.120 0.000 0.000 0.272 210 V C -0.169 176.011 176.094 0.143 0.000 1.036 210 V CA -0.819 61.591 62.300 0.184 0.000 0.880 210 V CB 0.890 32.785 31.823 0.119 0.000 0.991 210 V HN 0.225 nan 8.190 nan 0.000 0.460 211 V N 5.191 125.201 119.914 0.161 0.000 2.304 211 V HA 0.499 4.619 4.120 0.000 0.000 0.278 211 V C 0.099 176.218 176.094 0.042 0.000 1.018 211 V CA -0.165 62.187 62.300 0.087 0.000 0.814 211 V CB 1.302 33.176 31.823 0.086 0.000 1.021 211 V HN 0.980 nan 8.190 nan 0.000 0.440 212 S N 2.788 118.495 115.700 0.012 0.000 2.413 212 S HA 0.751 5.221 4.470 0.000 0.000 0.170 212 S C -0.550 174.040 174.600 -0.017 0.000 1.294 212 S CA -0.156 58.043 58.200 -0.002 0.000 1.201 212 S CB 1.323 64.543 63.200 0.033 0.000 1.328 212 S HN 1.035 nan 8.310 nan 0.000 0.418 213 A N 2.548 125.339 122.820 -0.049 0.000 2.340 213 A HA 0.607 4.927 4.320 0.000 0.000 0.297 213 A C 0.924 178.467 177.584 -0.067 0.000 1.195 213 A CA -0.598 51.421 52.037 -0.030 0.000 0.769 213 A CB 0.671 19.662 19.000 -0.016 0.000 1.163 213 A HN 0.687 nan 8.150 nan 0.000 0.472 214 D N 1.609 121.958 120.400 -0.084 0.000 2.315 214 D HA -0.192 4.448 4.640 0.000 0.000 0.211 214 D C 0.511 176.809 176.300 -0.004 0.000 0.977 214 D CA 1.548 55.459 54.000 -0.150 0.000 0.894 214 D CB -0.114 40.509 40.800 -0.296 0.000 0.910 214 D HN 0.630 nan 8.370 nan 0.000 0.490 215 H N 0.558 119.597 119.070 -0.053 0.000 2.600 215 H HA 0.348 4.904 4.556 0.000 0.000 0.357 215 H C -2.609 172.666 175.328 -0.089 0.000 1.106 215 H CA -1.815 54.214 56.048 -0.033 0.000 1.193 215 H CB 2.271 32.055 29.762 0.036 0.000 1.594 215 H HN -0.190 nan 8.280 nan 0.000 0.526 216 P HA -0.037 nan 4.420 nan 0.000 0.269 216 P C 1.075 178.044 177.300 -0.552 0.000 1.209 216 P CA -0.205 62.391 63.100 -0.839 0.000 0.776 216 P CB 0.347 31.469 31.700 -0.963 0.000 0.876 217 F N 1.281 121.062 119.950 -0.283 0.000 2.236 217 F HA -0.193 4.334 4.527 0.000 0.000 0.302 217 F C 1.170 176.779 175.800 -0.318 0.000 1.073 217 F CA 1.412 59.272 58.000 -0.233 0.000 1.336 217 F CB -1.426 37.467 39.000 -0.178 0.000 1.040 217 F HN 0.240 nan 8.300 nan 0.000 0.507 218 N N 1.059 119.019 118.700 -1.232 0.000 2.273 218 N HA 0.006 4.746 4.740 0.000 0.000 0.231 218 N C 1.090 175.940 175.510 -1.101 0.000 1.134 218 N CA 0.003 52.404 53.050 -1.081 0.000 0.856 218 N CB -0.190 37.519 38.487 -1.296 0.000 1.068 218 N HN 0.447 nan 8.380 nan 0.000 0.510 219 L N 0.937 121.643 121.223 -0.862 0.000 2.079 219 L HA -0.076 4.265 4.340 0.000 0.000 0.210 219 L C 1.923 178.538 176.870 -0.424 0.000 1.081 219 L CA 1.345 55.815 54.840 -0.617 0.000 0.752 219 L CB -0.206 41.628 42.059 -0.375 0.000 0.896 219 L HN 0.098 nan 8.230 nan 0.000 0.433 220 I N -1.065 119.221 120.570 -0.473 0.000 2.315 220 I HA -0.237 3.933 4.170 0.000 0.000 0.248 220 I C 2.091 177.903 176.117 -0.508 0.000 1.117 220 I CA 1.351 62.331 61.300 -0.534 0.000 1.404 220 I CB -2.023 35.526 38.000 -0.751 0.000 1.071 220 I HN 0.365 nan 8.210 nan 0.000 0.419 221 N N 0.395 118.837 118.700 -0.431 0.000 2.069 221 N HA -0.210 4.530 4.740 0.000 0.000 0.191 221 N C 1.711 177.253 175.510 0.053 0.000 1.031 221 N CA 1.472 54.408 53.050 -0.190 0.000 0.852 221 N CB -0.210 38.181 38.487 -0.160 0.000 1.018 221 N HN 0.281 nan 8.380 nan 0.000 0.423 222 W N 1.306 122.563 121.300 -0.072 0.000 2.304 222 W HA -0.111 4.550 4.660 0.000 0.000 0.328 222 W C 2.311 178.828 176.519 -0.003 0.000 1.242 222 W CA 0.313 57.721 57.345 0.105 0.000 1.243 222 W CB -1.361 28.117 29.460 0.030 0.000 1.170 222 W HN -0.131 nan 8.180 nan 0.000 0.460 223 V N 1.066 121.032 119.914 0.087 0.000 2.370 223 V HA -0.380 3.740 4.120 0.000 0.000 0.252 223 V C 2.087 178.031 176.094 -0.251 0.000 1.068 223 V CA 2.449 64.689 62.300 -0.100 0.000 1.061 223 V CB -1.265 30.408 31.823 -0.249 0.000 0.656 223 V HN 0.256 nan 8.190 nan 0.000 0.455 224 N N -0.059 118.469 118.700 -0.287 0.000 2.080 224 N HA -0.152 4.588 4.740 0.000 0.000 0.189 224 N C 1.841 177.289 175.510 -0.103 0.000 1.036 224 N CA 1.512 54.404 53.050 -0.263 0.000 0.846 224 N CB -0.174 38.239 38.487 -0.123 0.000 1.015 224 N HN 0.384 nan 8.380 nan 0.000 0.423 225 K N -0.622 119.805 120.400 0.046 0.000 2.001 225 K HA -0.234 4.086 4.320 0.000 0.000 0.214 225 K C 2.034 178.699 176.600 0.109 0.000 1.050 225 K CA 1.725 58.075 56.287 0.105 0.000 0.934 225 K CB -0.631 32.001 32.500 0.221 0.000 0.718 225 K HN 0.303 nan 8.250 nan 0.000 0.443 226 Y N 1.126 121.477 120.300 0.085 0.000 2.151 226 Y HA -0.355 4.195 4.550 0.000 0.000 0.284 226 Y C 2.428 178.250 175.900 -0.130 0.000 1.166 226 Y CA 1.553 59.627 58.100 -0.042 0.000 1.163 226 Y CB -0.322 38.012 38.460 -0.211 0.000 0.974 226 Y HN 0.141 nan 8.280 nan 0.000 0.511 227 C N -1.457 117.819 119.300 -0.039 0.000 2.457 227 C HA -0.095 4.365 4.460 0.000 0.000 0.278 227 C C 2.774 177.727 174.990 -0.062 0.000 1.309 227 C CA 0.857 59.806 59.018 -0.114 0.000 1.735 227 C CB -1.081 26.625 27.740 -0.056 0.000 1.992 227 C HN 0.489 nan 8.230 nan 0.000 0.493 228 V N 1.560 121.391 119.914 -0.139 0.000 2.287 228 V HA -0.221 3.900 4.120 0.000 0.000 0.248 228 V C 2.669 178.745 176.094 -0.031 0.000 1.053 228 V CA 1.834 64.097 62.300 -0.063 0.000 1.027 228 V CB -0.587 31.160 31.823 -0.128 0.000 0.646 228 V HN 0.483 nan 8.190 nan 0.000 0.447 229 R N 0.466 120.897 120.500 -0.115 0.000 2.092 229 R HA -0.020 4.320 4.340 0.000 0.000 0.231 229 R C 1.987 178.167 176.300 -0.199 0.000 1.119 229 R CA 1.543 57.557 56.100 -0.144 0.000 0.970 229 R CB -0.713 29.477 30.300 -0.183 0.000 0.864 229 R HN 0.521 nan 8.270 nan 0.000 0.440 230 A N 0.959 123.587 122.820 -0.320 0.000 2.345 230 A HA 0.040 4.360 4.320 0.000 0.000 0.225 230 A C 0.498 177.990 177.584 -0.153 0.000 1.243 230 A CA -0.310 51.533 52.037 -0.323 0.000 0.875 230 A CB -0.253 18.383 19.000 -0.607 0.000 0.929 230 A HN 0.414 nan 8.150 nan 0.000 0.502 231 N N -0.614 118.042 118.700 -0.075 0.000 2.740 231 N HA -0.186 4.554 4.740 0.000 0.000 0.248 231 N C -0.232 175.257 175.510 -0.035 0.000 1.062 231 N CA 1.150 54.190 53.050 -0.017 0.000 0.704 231 N CB -0.674 37.795 38.487 -0.030 0.000 0.968 231 N HN 0.710 nan 8.380 nan 0.000 0.547 232 Q N 0.725 120.499 119.800 -0.044 0.000 2.357 232 Q HA 0.529 4.869 4.340 0.000 0.000 0.266 232 Q C -2.691 173.270 176.000 -0.066 0.000 1.021 232 Q CA -1.730 53.972 55.803 -0.169 0.000 0.784 232 Q CB 1.448 29.897 28.738 -0.482 0.000 1.243 232 Q HN 0.045 nan 8.270 nan 0.000 0.465 233 P HA 0.104 nan 4.420 nan 0.000 0.268 233 P C -1.522 175.747 177.300 -0.051 0.000 1.204 233 P CA 0.239 63.262 63.100 -0.128 0.000 0.768 233 P CB 0.049 31.628 31.700 -0.202 0.000 0.842 234 Y N 1.924 122.198 120.300 -0.044 0.000 2.638 234 Y HA 0.820 5.370 4.550 0.000 0.000 0.339 234 Y C -1.441 174.461 175.900 0.003 0.000 1.084 234 Y CA -1.640 56.470 58.100 0.017 0.000 1.068 234 Y CB 1.399 39.905 38.460 0.077 0.000 1.294 234 Y HN 0.276 nan 8.280 nan 0.000 0.480 235 I N 2.379 123.059 120.570 0.184 0.000 2.769 235 I HA 0.391 4.561 4.170 0.000 0.000 0.298 235 I C -1.778 174.520 176.117 0.301 0.000 1.128 235 I CA -0.857 60.509 61.300 0.110 0.000 1.031 235 I CB 2.065 40.086 38.000 0.036 0.000 1.235 235 I HN 0.984 nan 8.210 nan 0.000 0.423 236 N N 5.515 124.378 118.700 0.271 0.000 2.319 236 N HA 0.820 5.560 4.740 0.000 0.000 0.305 236 N C -1.658 173.966 175.510 0.190 0.000 1.103 236 N CA -0.206 52.979 53.050 0.226 0.000 0.815 236 N CB 2.386 41.013 38.487 0.232 0.000 1.288 236 N HN 0.747 nan 8.380 nan 0.000 0.493 237 A N 1.063 123.967 122.820 0.139 0.000 2.606 237 A HA 0.849 5.169 4.320 0.000 0.000 0.293 237 A C -0.429 177.195 177.584 0.068 0.000 1.082 237 A CA -0.056 52.073 52.037 0.152 0.000 0.685 237 A CB 1.492 20.579 19.000 0.145 0.000 1.284 237 A HN 0.992 nan 8.150 nan 0.000 0.408 238 G N -0.963 107.878 108.800 0.068 0.000 2.323 238 G HA2 0.630 4.590 3.960 0.000 0.000 0.291 238 G HA3 0.630 4.590 3.960 0.000 0.000 0.291 238 G C -1.501 173.421 174.900 0.037 0.000 1.278 238 G CA 0.246 45.313 45.100 -0.055 0.000 0.860 238 G HN 2.142 nan 8.290 nan 0.000 0.504 239 Y N -2.161 118.162 120.300 0.039 0.000 2.588 239 Y HA 0.787 5.337 4.550 0.000 0.000 0.343 239 Y C -0.875 175.037 175.900 0.020 0.000 1.065 239 Y CA -1.610 56.501 58.100 0.019 0.000 1.038 239 Y CB 1.987 40.460 38.460 0.022 0.000 1.297 239 Y HN 0.516 nan 8.280 nan 0.000 0.467 240 V N 3.408 123.440 119.914 0.196 0.000 2.380 240 V HA 0.272 4.392 4.120 0.000 0.000 0.286 240 V C 0.095 176.280 176.094 0.151 0.000 1.015 240 V CA -0.711 61.672 62.300 0.138 0.000 0.834 240 V CB 0.016 31.847 31.823 0.012 0.000 1.009 240 V HN 1.076 nan 8.190 nan 0.000 0.428 241 N N 2.952 121.802 118.700 0.250 0.000 1.366 241 N HA -0.327 4.413 4.740 0.000 0.000 0.141 241 N C 0.831 176.389 175.510 0.079 0.000 0.460 241 N CA 2.263 55.409 53.050 0.161 0.000 1.090 241 N CB -0.420 38.137 38.487 0.117 0.000 1.396 241 N HN 0.959 nan 8.380 nan 0.000 0.443 242 D N 1.198 121.606 120.400 0.013 0.000 2.388 242 D HA 0.148 4.788 4.640 0.000 0.000 0.221 242 D C -0.170 176.095 176.300 -0.058 0.000 1.133 242 D CA 0.165 54.167 54.000 0.003 0.000 0.831 242 D CB -0.142 40.649 40.800 -0.015 0.000 0.962 242 D HN 0.390 nan 8.370 nan 0.000 0.502 243 I N 1.200 121.687 120.570 -0.138 0.000 2.354 243 I HA 0.411 4.581 4.170 0.000 0.000 0.292 243 I C 0.231 176.302 176.117 -0.077 0.000 0.989 243 I CA -1.049 60.078 61.300 -0.288 0.000 1.188 243 I CB 1.938 39.534 38.000 -0.674 0.000 1.342 243 I HN -0.072 nan 8.210 nan 0.000 0.457 244 A N 6.662 129.470 122.820 -0.021 0.000 2.328 244 A HA 0.682 5.002 4.320 0.000 0.000 0.284 244 A C -0.409 177.241 177.584 0.109 0.000 1.160 244 A CA -0.358 51.728 52.037 0.082 0.000 0.818 244 A CB 0.623 19.671 19.000 0.080 0.000 1.087 244 A HN 0.484 nan 8.150 nan 0.000 0.504 245 V N 3.222 123.224 119.914 0.145 0.000 2.555 245 V HA 0.743 4.863 4.120 0.000 0.000 0.302 245 V C -0.587 175.683 176.094 0.293 0.000 1.038 245 V CA -0.289 62.108 62.300 0.163 0.000 0.887 245 V CB 1.082 32.954 31.823 0.082 0.000 0.991 245 V HN 0.944 nan 8.190 nan 0.000 0.434 246 F N 1.512 121.493 119.950 0.053 0.000 2.668 246 F HA 0.969 5.497 4.527 0.000 0.000 0.309 246 F C -0.083 175.757 175.800 0.065 0.000 1.117 246 F CA -0.361 57.672 58.000 0.055 0.000 0.951 246 F CB 1.501 40.525 39.000 0.041 0.000 1.323 246 F HN 1.163 nan 8.300 nan 0.000 0.451 247 G N 1.576 110.333 108.800 -0.072 0.000 2.699 247 G HA2 0.140 4.100 3.960 0.000 0.000 0.686 247 G HA3 0.140 4.100 3.960 0.000 0.000 0.686 247 G C -3.391 171.523 174.900 0.024 0.000 1.301 247 G CA -0.723 44.289 45.100 -0.147 0.000 0.816 247 G HN 0.683 nan 8.290 nan 0.000 0.595 248 P HA 0.369 nan 4.420 nan 0.000 0.272 248 P C -0.052 177.186 177.300 -0.104 0.000 1.230 248 P CA -0.391 62.690 63.100 -0.033 0.000 0.788 248 P CB 1.025 32.739 31.700 0.022 0.000 0.949 249 L N 2.991 124.115 121.223 -0.165 0.000 2.257 249 L HA 0.328 4.668 4.340 0.000 0.000 0.290 249 L C -0.577 176.082 176.870 -0.352 0.000 1.044 249 L CA -1.051 53.616 54.840 -0.287 0.000 0.810 249 L CB 0.107 42.016 42.059 -0.250 0.000 1.193 249 L HN 0.301 nan 8.230 nan 0.000 0.425 250 Y N 5.558 125.420 120.300 -0.731 0.000 2.350 250 Y HA 0.482 5.033 4.550 0.000 0.000 0.340 250 Y C -0.949 174.687 175.900 -0.439 0.000 1.006 250 Y CA -0.563 57.184 58.100 -0.588 0.000 1.166 250 Y CB 1.158 39.127 38.460 -0.818 0.000 1.168 250 Y HN 0.265 nan 8.280 nan 0.000 0.502 251 V N 9.520 128.912 119.914 -0.871 0.000 2.350 251 V HA 0.332 4.452 4.120 0.000 0.000 0.285 251 V C -2.272 173.302 176.094 -0.867 0.000 1.014 251 V CA -2.335 59.531 62.300 -0.723 0.000 0.831 251 V CB 1.250 32.896 31.823 -0.296 0.000 1.000 251 V HN 0.755 nan 8.190 nan 0.000 0.433 252 P HA 0.084 nan 4.420 nan 0.000 0.260 252 P C 1.171 178.331 177.300 -0.234 0.000 1.172 252 P CA 1.759 64.574 63.100 -0.474 0.000 0.760 252 P CB 0.452 32.032 31.700 -0.200 0.000 0.773 253 G N 2.039 110.763 108.800 -0.127 0.000 2.257 253 G HA2 -0.399 3.561 3.960 0.000 0.000 0.267 253 G HA3 -0.399 3.561 3.960 0.000 0.000 0.267 253 G C 1.025 175.882 174.900 -0.072 0.000 0.984 253 G CA 0.842 45.905 45.100 -0.063 0.000 0.626 253 G HN 0.803 nan 8.290 nan 0.000 0.540 254 K N -0.601 119.727 120.400 -0.120 0.000 2.373 254 K HA 0.661 4.981 4.320 0.000 0.000 0.200 254 K C 1.126 177.673 176.600 -0.088 0.000 1.054 254 K CA 2.107 58.341 56.287 -0.089 0.000 1.065 254 K CB 0.298 32.752 32.500 -0.077 0.000 0.886 254 K HN 1.839 nan 8.250 nan 0.000 0.546 255 T N -4.487 109.999 114.554 -0.113 0.000 2.787 255 T HA 0.605 4.955 4.350 0.000 0.000 0.297 255 T C 0.557 175.271 174.700 0.023 0.000 1.221 255 T CA -0.034 62.028 62.100 -0.064 0.000 1.006 255 T CB 1.171 69.977 68.868 -0.102 0.000 1.328 255 T HN 0.422 nan 8.240 nan 0.000 0.509 256 G N -0.680 108.149 108.800 0.048 0.000 2.599 256 G HA2 0.516 4.476 3.960 0.000 0.000 0.264 256 G HA3 0.516 4.476 3.960 0.000 0.000 0.264 256 G C 0.506 175.526 174.900 0.200 0.000 1.200 256 G CA -0.138 45.018 45.100 0.094 0.000 0.896 256 G HN 1.436 nan 8.290 nan 0.000 0.536 257 C N -0.691 118.702 119.300 0.156 0.000 2.710 257 C HA 0.575 5.036 4.460 0.000 0.000 0.367 257 C C 1.459 176.514 174.990 0.108 0.000 1.315 257 C CA -1.048 58.037 59.018 0.111 0.000 1.764 257 C CB 0.410 28.110 27.740 -0.066 0.000 2.182 257 C HN 0.759 nan 8.230 nan 0.000 0.491 258 Y N 0.210 120.524 120.300 0.024 0.000 2.569 258 Y HA 0.021 4.571 4.550 0.000 0.000 0.293 258 Y C 2.252 178.155 175.900 0.005 0.000 1.144 258 Y CA 2.303 60.424 58.100 0.035 0.000 1.321 258 Y CB -0.025 38.472 38.460 0.062 0.000 0.982 258 Y HN 0.896 nan 8.280 nan 0.000 0.558 259 E N -2.173 118.059 120.200 0.054 0.000 2.465 259 E HA 0.040 4.390 4.350 0.000 0.000 0.209 259 E C 2.034 178.617 176.600 -0.028 0.000 0.951 259 E CA 0.336 56.739 56.400 0.005 0.000 0.997 259 E CB -0.339 29.394 29.700 0.055 0.000 1.025 259 E HN 0.419 nan 8.360 nan 0.000 0.500 260 C N 1.048 120.338 119.300 -0.017 0.000 2.349 260 C HA -0.191 4.270 4.460 0.000 0.000 0.274 260 C C 2.003 176.973 174.990 -0.033 0.000 1.178 260 C CA 1.183 60.192 59.018 -0.014 0.000 1.769 260 C CB -0.403 27.337 27.740 0.001 0.000 2.047 260 C HN 0.469 nan 8.230 nan 0.000 0.448 261 Q N 0.094 119.860 119.800 -0.058 0.000 2.320 261 Q HA 0.148 4.488 4.340 0.000 0.000 0.201 261 Q C 1.099 177.059 176.000 -0.067 0.000 0.910 261 Q CA 0.930 56.698 55.803 -0.058 0.000 0.946 261 Q CB -0.661 28.039 28.738 -0.062 0.000 1.062 261 Q HN 0.774 nan 8.270 nan 0.000 0.503 262 K N 0.443 120.798 120.400 -0.074 0.000 3.602 262 K HA -0.200 4.120 4.320 0.000 0.000 0.274 262 K C 0.924 177.473 176.600 -0.086 0.000 0.864 262 K CA 0.913 57.157 56.287 -0.072 0.000 0.682 262 K CB -2.813 29.668 32.500 -0.032 0.000 1.576 262 K HN 0.142 nan 8.250 nan 0.000 0.447 263 V N 0.066 119.894 119.914 -0.143 0.000 2.249 263 V HA -0.067 4.053 4.120 0.000 0.000 0.239 263 V C 1.551 177.582 176.094 -0.105 0.000 1.038 263 V CA 1.196 63.420 62.300 -0.128 0.000 1.005 263 V CB 0.425 32.154 31.823 -0.158 0.000 0.646 263 V HN 0.735 nan 8.190 nan 0.000 0.455 264 V N 1.309 121.136 119.914 -0.146 0.000 2.655 264 V HA 0.325 4.445 4.120 0.000 0.000 0.300 264 V C 0.711 176.784 176.094 -0.036 0.000 1.044 264 V CA -0.464 61.794 62.300 -0.071 0.000 1.095 264 V CB 0.085 31.887 31.823 -0.035 0.000 0.952 264 V HN 0.517 nan 8.190 nan 0.000 0.485 265 A N 4.112 126.918 122.820 -0.024 0.000 2.600 265 A HA -0.075 4.245 4.320 0.000 0.000 0.253 265 A C 0.433 177.975 177.584 -0.071 0.000 0.997 265 A CA 0.300 52.319 52.037 -0.031 0.000 0.820 265 A CB -0.426 18.555 19.000 -0.032 0.000 0.888 265 A HN 0.867 nan 8.150 nan 0.000 0.508 266 D N 1.486 121.829 120.400 -0.095 0.000 2.351 266 D HA 0.258 4.898 4.640 0.000 0.000 0.251 266 D C -0.134 175.822 176.300 -0.574 0.000 1.137 266 D CA 0.247 54.080 54.000 -0.278 0.000 0.879 266 D CB 1.064 41.750 40.800 -0.190 0.000 1.181 266 D HN 0.513 nan 8.370 nan 0.000 0.448 267 L N 3.900 124.761 121.223 -0.604 0.000 2.290 267 L HA 0.244 4.584 4.340 0.000 0.000 0.284 267 L C -1.103 175.283 176.870 -0.807 0.000 1.078 267 L CA -0.183 54.335 54.840 -0.536 0.000 0.815 267 L CB 0.199 42.055 42.059 -0.338 0.000 1.162 267 L HN 0.320 nan 8.230 nan 0.000 0.435 268 Y N 2.748 123.019 120.300 -0.048 0.000 2.545 268 Y HA 0.640 5.190 4.550 0.000 0.000 0.348 268 Y C 0.624 176.493 175.900 -0.051 0.000 1.002 268 Y CA -0.800 57.277 58.100 -0.039 0.000 1.039 268 Y CB 1.806 40.250 38.460 -0.027 0.000 1.271 268 Y HN 0.606 nan 8.280 nan 0.000 0.467 269 G N -0.008 108.865 108.800 0.122 0.000 2.543 269 G HA2 0.395 4.355 3.960 0.000 0.000 0.267 269 G HA3 0.395 4.355 3.960 0.000 0.000 0.267 269 G C -0.749 174.176 174.900 0.042 0.000 1.406 269 G CA -0.655 44.471 45.100 0.044 0.000 1.048 269 G HN 0.476 nan 8.290 nan 0.000 0.548 270 S N -1.394 114.306 115.700 -0.001 0.000 2.578 270 S HA 0.289 4.759 4.470 0.000 0.000 0.283 270 S C 1.282 175.863 174.600 -0.031 0.000 1.195 270 S CA -0.230 57.961 58.200 -0.015 0.000 1.050 270 S CB 1.282 64.466 63.200 -0.026 0.000 1.012 270 S HN 0.527 nan 8.310 nan 0.000 0.511 271 E N 2.925 123.105 120.200 -0.033 0.000 2.204 271 E HA -0.026 4.324 4.350 0.000 0.000 0.194 271 E C -0.109 176.466 176.600 -0.041 0.000 0.989 271 E CA 1.149 57.526 56.400 -0.038 0.000 0.824 271 E CB -0.179 29.497 29.700 -0.040 0.000 0.756 271 E HN 0.486 nan 8.360 nan 0.000 0.477 272 K N 1.237 121.612 120.400 -0.042 0.000 2.227 272 K HA 0.183 4.503 4.320 0.000 0.000 0.280 272 K C 0.424 176.979 176.600 -0.074 0.000 1.041 272 K CA -0.227 56.034 56.287 -0.044 0.000 0.905 272 K CB 1.387 33.870 32.500 -0.029 0.000 1.068 272 K HN 0.011 nan 8.250 nan 0.000 0.470 273 E N 1.953 122.104 120.200 -0.083 0.000 2.072 273 E HA -0.220 4.130 4.350 0.000 0.000 0.191 273 E C 1.488 177.974 176.600 -0.189 0.000 0.985 273 E CA 1.767 58.069 56.400 -0.164 0.000 0.801 273 E CB 0.083 29.725 29.700 -0.096 0.000 0.750 273 E HN 0.665 nan 8.360 nan 0.000 0.452 274 N N 0.837 119.507 118.700 -0.050 0.000 2.331 274 N HA -0.144 4.596 4.740 0.000 0.000 0.180 274 N C 1.959 177.476 175.510 0.010 0.000 1.019 274 N CA 1.117 54.181 53.050 0.023 0.000 0.881 274 N CB -0.310 38.201 38.487 0.040 0.000 0.972 274 N HN 0.221 nan 8.380 nan 0.000 0.435 275 I N -2.148 118.408 120.570 -0.023 0.000 3.030 275 I HA 0.179 4.349 4.170 0.000 0.000 0.270 275 I C 1.436 177.534 176.117 -0.033 0.000 1.211 275 I CA 0.813 62.105 61.300 -0.013 0.000 1.479 275 I CB -0.230 37.765 38.000 -0.008 0.000 1.105 275 I HN -0.108 nan 8.210 nan 0.000 0.447 276 D N 0.733 121.075 120.400 -0.096 0.000 2.117 276 D HA -0.220 4.420 4.640 0.000 0.000 0.198 276 D C 2.081 178.332 176.300 -0.083 0.000 0.982 276 D CA 1.473 55.403 54.000 -0.117 0.000 0.828 276 D CB -0.130 40.563 40.800 -0.178 0.000 0.967 276 D HN 0.433 nan 8.370 nan 0.000 0.464 277 H N 0.599 119.676 119.070 0.010 0.000 2.352 277 H HA -0.045 4.511 4.556 0.000 0.000 0.299 277 H C 2.112 177.446 175.328 0.010 0.000 1.097 277 H CA 1.086 57.141 56.048 0.011 0.000 1.311 277 H CB -0.034 29.735 29.762 0.011 0.000 1.377 277 H HN 0.267 nan 8.280 nan 0.000 0.504 278 K N 0.378 120.850 120.400 0.119 0.000 2.009 278 K HA -0.108 4.212 4.320 0.000 0.000 0.210 278 K C 2.409 179.037 176.600 0.045 0.000 1.049 278 K CA 1.364 57.693 56.287 0.069 0.000 0.929 278 K CB -0.207 32.321 32.500 0.048 0.000 0.714 278 K HN 0.184 nan 8.250 nan 0.000 0.440 279 I N 1.660 122.245 120.570 0.026 0.000 2.151 279 I HA -0.315 3.856 4.170 0.000 0.000 0.243 279 I C 2.303 178.429 176.117 0.014 0.000 1.080 279 I CA 1.270 62.576 61.300 0.009 0.000 1.339 279 I CB -0.338 37.657 38.000 -0.009 0.000 1.039 279 I HN 0.126 nan 8.210 nan 0.000 0.409 280 K N 0.376 120.795 120.400 0.032 0.000 2.103 280 K HA -0.198 4.122 4.320 0.000 0.000 0.207 280 K C 2.090 178.719 176.600 0.047 0.000 1.048 280 K CA 1.358 57.670 56.287 0.042 0.000 0.930 280 K CB -0.668 31.881 32.500 0.082 0.000 0.716 280 K HN 0.224 nan 8.250 nan 0.000 0.444 281 L N 1.385 122.642 121.223 0.057 0.000 1.988 281 L HA -0.064 4.276 4.340 0.000 0.000 0.207 281 L C 2.213 179.111 176.870 0.047 0.000 1.071 281 L CA 1.304 56.174 54.840 0.050 0.000 0.744 281 L CB -0.561 41.527 42.059 0.048 0.000 0.893 281 L HN 0.038 nan 8.230 nan 0.000 0.433 282 I N 0.368 120.964 120.570 0.042 0.000 2.145 282 I HA -0.385 3.785 4.170 0.000 0.000 0.244 282 I C 1.885 178.039 176.117 0.062 0.000 1.075 282 I CA 1.608 62.937 61.300 0.048 0.000 1.332 282 I CB -0.526 37.496 38.000 0.037 0.000 1.033 282 I HN 0.417 nan 8.210 nan 0.000 0.410 283 N N 0.166 118.885 118.700 0.032 0.000 2.459 283 N HA -0.111 4.629 4.740 0.000 0.000 0.181 283 N C 1.948 177.501 175.510 0.072 0.000 1.046 283 N CA 1.423 54.483 53.050 0.018 0.000 0.904 283 N CB -0.318 38.120 38.487 -0.082 0.000 0.964 283 N HN 0.441 nan 8.380 nan 0.000 0.444 284 S N 0.115 115.856 115.700 0.068 0.000 2.461 284 S HA 0.051 4.521 4.470 0.000 0.000 0.228 284 S C 1.737 176.394 174.600 0.095 0.000 1.005 284 S CA 0.321 58.568 58.200 0.079 0.000 0.942 284 S CB 0.045 63.281 63.200 0.060 0.000 0.776 284 S HN 0.153 nan 8.310 nan 0.000 0.514 285 R N -0.353 120.206 120.500 0.098 0.000 2.310 285 R HA 0.297 4.637 4.340 0.000 0.000 0.202 285 R C -0.168 176.186 176.300 0.090 0.000 0.933 285 R CA -0.277 55.868 56.100 0.075 0.000 1.054 285 R CB -0.135 30.199 30.300 0.057 0.000 0.985 285 R HN 0.511 nan 8.270 nan 0.000 0.489 286 F N 2.319 122.269 119.950 -0.000 0.000 2.538 286 F HA 0.053 4.580 4.527 0.000 0.000 0.371 286 F C -0.223 175.583 175.800 0.011 0.000 1.087 286 F CA 0.458 58.459 58.000 0.002 0.000 1.250 286 F CB 0.441 39.436 39.000 -0.008 0.000 1.110 286 F HN -0.309 nan 8.300 nan 0.000 0.570 287 K N 7.539 127.336 120.400 -1.005 0.000 2.427 287 K HA 0.367 4.687 4.320 0.000 0.000 0.252 287 K C -2.668 173.196 176.600 -1.227 0.000 0.931 287 K CA -1.914 53.848 56.287 -0.876 0.000 0.793 287 K CB 1.905 34.186 32.500 -0.366 0.000 1.211 287 K HN 0.371 nan 8.250 nan 0.000 0.426 288 P HA 0.053 nan 4.420 nan 0.000 0.271 288 P C -0.907 176.307 177.300 -0.143 0.000 1.216 288 P CA -0.333 62.630 63.100 -0.229 0.000 0.771 288 P CB 0.706 32.533 31.700 0.213 0.000 0.864 289 A N 2.965 125.747 122.820 -0.063 0.000 2.666 289 A HA 0.451 4.771 4.320 0.000 0.000 0.312 289 A C 0.923 178.481 177.584 -0.043 0.000 1.471 289 A CA -0.217 51.788 52.037 -0.054 0.000 1.134 289 A CB -0.869 18.111 19.000 -0.034 0.000 1.129 289 A HN 0.623 nan 8.150 nan 0.000 0.539 290 T N -1.641 112.861 114.554 -0.087 0.000 2.923 290 T HA 0.752 5.102 4.350 0.000 0.000 0.281 290 T C -0.725 173.985 174.700 0.018 0.000 0.995 290 T CA -0.687 61.318 62.100 -0.158 0.000 0.985 290 T CB 1.208 69.819 68.868 -0.429 0.000 1.114 290 T HN 0.784 nan 8.240 nan 0.000 0.548 291 F N 0.329 120.145 119.950 -0.222 0.000 3.152 291 F HA 0.623 5.151 4.527 0.000 0.000 0.367 291 F C 0.789 176.504 175.800 -0.142 0.000 1.272 291 F CA -1.287 56.629 58.000 -0.140 0.000 1.172 291 F CB 0.437 39.376 39.000 -0.101 0.000 1.552 291 F HN 0.882 nan 8.300 nan 0.000 0.616 292 A N 5.939 128.592 122.820 -0.279 0.000 1.954 292 A HA -0.171 4.149 4.320 0.000 0.000 0.222 292 A C -0.870 176.478 177.584 -0.393 0.000 1.199 292 A CA 2.465 54.322 52.037 -0.300 0.000 0.657 292 A CB -1.817 17.055 19.000 -0.213 0.000 0.823 292 A HN 0.607 nan 8.150 nan 0.000 0.463 293 P HA -0.078 nan 4.420 nan 0.000 0.219 293 P C 1.582 178.693 177.300 -0.314 0.000 1.146 293 P CA 1.013 63.808 63.100 -0.509 0.000 0.808 293 P CB -0.052 31.224 31.700 -0.708 0.000 0.779 294 V N -0.561 119.189 119.914 -0.273 0.000 2.302 294 V HA -0.237 3.883 4.120 0.000 0.000 0.243 294 V C 2.236 178.279 176.094 -0.085 0.000 1.036 294 V CA 1.957 64.200 62.300 -0.095 0.000 1.020 294 V CB -1.280 30.551 31.823 0.013 0.000 0.657 294 V HN 0.101 nan 8.190 nan 0.000 0.453 295 N N 0.391 119.025 118.700 -0.110 0.000 2.184 295 N HA -0.350 4.390 4.740 0.000 0.000 0.188 295 N C 1.713 177.148 175.510 -0.125 0.000 0.923 295 N CA 2.649 55.656 53.050 -0.071 0.000 0.897 295 N CB -0.313 38.107 38.487 -0.112 0.000 1.060 295 N HN 0.513 nan 8.380 nan 0.000 0.763 296 N N -0.587 117.992 118.700 -0.202 0.000 2.104 296 N HA -0.145 4.595 4.740 0.000 0.000 0.190 296 N C 1.711 177.016 175.510 -0.341 0.000 1.024 296 N CA 1.466 54.297 53.050 -0.366 0.000 0.853 296 N CB -0.104 38.226 38.487 -0.262 0.000 1.008 296 N HN 0.122 nan 8.380 nan 0.000 0.424 297 V N 1.652 121.441 119.914 -0.208 0.000 2.307 297 V HA -0.199 3.921 4.120 0.000 0.000 0.245 297 V C 2.464 178.437 176.094 -0.203 0.000 1.045 297 V CA 1.816 64.014 62.300 -0.169 0.000 1.024 297 V CB -0.788 30.984 31.823 -0.085 0.000 0.651 297 V HN 0.292 nan 8.190 nan 0.000 0.449 298 A N 0.129 122.866 122.820 -0.139 0.000 1.858 298 A HA -0.148 4.172 4.320 0.000 0.000 0.216 298 A C 2.461 179.915 177.584 -0.216 0.000 1.190 298 A CA 2.232 54.194 52.037 -0.125 0.000 0.617 298 A CB -0.973 18.050 19.000 0.039 0.000 0.827 298 A HN 0.572 nan 8.150 nan 0.000 0.443 299 A N -0.223 122.485 122.820 -0.187 0.000 1.917 299 A HA 0.067 4.387 4.320 0.000 0.000 0.219 299 A C 2.512 179.959 177.584 -0.228 0.000 1.182 299 A CA 2.522 54.446 52.037 -0.189 0.000 0.633 299 A CB -1.046 17.813 19.000 -0.235 0.000 0.819 299 A HN 1.112 nan 8.150 nan 0.000 0.448 300 A N -0.591 122.047 122.820 -0.303 0.000 1.897 300 A HA 0.069 4.389 4.320 0.000 0.000 0.215 300 A C 2.168 179.604 177.584 -0.248 0.000 1.181 300 A CA 1.310 53.209 52.037 -0.230 0.000 0.620 300 A CB -0.564 18.307 19.000 -0.214 0.000 0.821 300 A HN 0.454 nan 8.150 nan 0.000 0.443 301 L N -0.745 120.236 121.223 -0.402 0.000 2.083 301 L HA -0.244 4.096 4.340 0.000 0.000 0.209 301 L C 2.834 179.354 176.870 -0.583 0.000 1.083 301 L CA 1.366 55.838 54.840 -0.613 0.000 0.752 301 L CB -0.646 40.715 42.059 -1.164 0.000 0.899 301 L HN 0.688 nan 8.230 nan 0.000 0.433 302 C N 0.079 119.083 119.300 -0.493 0.000 2.432 302 C HA -0.156 4.304 4.460 0.000 0.000 0.277 302 C C 3.107 178.076 174.990 -0.035 0.000 1.249 302 C CA 0.925 59.860 59.018 -0.138 0.000 1.725 302 C CB -0.719 27.001 27.740 -0.034 0.000 2.028 302 C HN 0.564 nan 8.230 nan 0.000 0.477 303 A N 0.271 123.058 122.820 -0.055 0.000 1.972 303 A HA 0.156 4.477 4.320 0.000 0.000 0.219 303 A C 2.471 180.062 177.584 0.011 0.000 1.169 303 A CA 2.107 54.145 52.037 0.002 0.000 0.635 303 A CB -1.066 17.938 19.000 0.007 0.000 0.810 303 A HN 0.878 nan 8.150 nan 0.000 0.446 304 A N 0.026 122.829 122.820 -0.029 0.000 1.877 304 A HA -0.197 4.124 4.320 0.000 0.000 0.216 304 A C 1.830 179.433 177.584 0.032 0.000 1.186 304 A CA 1.879 53.914 52.037 -0.003 0.000 0.620 304 A CB -0.580 18.395 19.000 -0.041 0.000 0.822 304 A HN 0.436 nan 8.150 nan 0.000 0.443 305 D N -0.345 120.083 120.400 0.045 0.000 2.144 305 D HA -0.099 4.541 4.640 0.000 0.000 0.199 305 D C 2.079 178.436 176.300 0.096 0.000 0.984 305 D CA 1.333 55.384 54.000 0.085 0.000 0.834 305 D CB -0.304 40.591 40.800 0.159 0.000 0.955 305 D HN 0.196 nan 8.370 nan 0.000 0.465 306 V N 1.088 121.062 119.914 0.100 0.000 2.343 306 V HA -0.224 3.896 4.120 0.000 0.000 0.247 306 V C 2.513 178.692 176.094 0.141 0.000 1.051 306 V CA 1.098 63.484 62.300 0.144 0.000 1.036 306 V CB -0.289 31.606 31.823 0.119 0.000 0.654 306 V HN 0.188 nan 8.190 nan 0.000 0.451 307 I N -0.479 120.151 120.570 0.099 0.000 2.226 307 I HA -0.258 3.912 4.170 0.000 0.000 0.245 307 I C 2.523 178.682 176.117 0.069 0.000 1.100 307 I CA 1.657 63.021 61.300 0.106 0.000 1.374 307 I CB -0.361 37.734 38.000 0.159 0.000 1.057 307 I HN 0.262 nan 8.210 nan 0.000 0.413 308 K N 0.051 120.427 120.400 -0.040 0.000 2.057 308 K HA -0.199 4.121 4.320 0.000 0.000 0.207 308 K C 2.118 178.608 176.600 -0.184 0.000 1.049 308 K CA 1.528 57.603 56.287 -0.352 0.000 0.931 308 K CB -0.340 31.934 32.500 -0.376 0.000 0.714 308 K HN 0.151 nan 8.250 nan 0.000 0.440 309 F N 2.327 122.187 119.950 -0.150 0.000 2.075 309 F HA -0.183 4.344 4.527 0.000 0.000 0.297 309 F C 1.967 177.706 175.800 -0.103 0.000 1.113 309 F CA 1.482 59.411 58.000 -0.117 0.000 1.218 309 F CB -0.306 38.649 39.000 -0.075 0.000 0.984 309 F HN -0.014 nan 8.300 nan 0.000 0.472 310 I N -1.030 119.416 120.570 -0.208 0.000 2.406 310 I HA 0.193 4.363 4.170 0.000 0.000 0.249 310 I C 2.254 178.215 176.117 -0.259 0.000 1.122 310 I CA 1.613 62.721 61.300 -0.321 0.000 1.431 310 I CB -1.423 36.514 38.000 -0.104 0.000 1.087 310 I HN 0.069 nan 8.210 nan 0.000 0.424 311 G N 0.698 109.399 108.800 -0.165 0.000 2.559 311 G HA2 -0.114 3.846 3.960 0.000 0.000 0.216 311 G HA3 -0.114 3.846 3.960 0.000 0.000 0.216 311 G C 0.864 175.685 174.900 -0.131 0.000 1.126 311 G CA 0.221 45.241 45.100 -0.134 0.000 0.778 311 G HN 0.410 nan 8.290 nan 0.000 0.543 312 K N -1.225 119.043 120.400 -0.220 0.000 3.016 312 K HA -0.276 4.045 4.320 0.000 0.000 0.262 312 K C 0.719 177.234 176.600 -0.141 0.000 1.043 312 K CA 1.480 57.638 56.287 -0.216 0.000 0.761 312 K CB -2.457 29.919 32.500 -0.207 0.000 1.230 312 K HN 0.859 nan 8.250 nan 0.000 0.485 313 Y N -2.557 117.614 120.300 -0.215 0.000 2.442 313 Y HA 0.486 5.036 4.550 0.000 0.000 0.250 313 Y C 0.699 176.526 175.900 -0.121 0.000 1.113 313 Y CA -0.005 57.971 58.100 -0.207 0.000 1.273 313 Y CB 0.770 39.054 38.460 -0.294 0.000 1.138 313 Y HN 0.045 nan 8.280 nan 0.000 0.522 314 S N 0.111 115.502 115.700 -0.514 0.000 2.565 314 S HA 0.239 4.709 4.470 0.000 0.000 0.269 314 S C -1.706 172.767 174.600 -0.211 0.000 1.153 314 S CA -0.915 57.118 58.200 -0.279 0.000 0.835 314 S CB 1.438 64.403 63.200 -0.391 0.000 1.122 314 S HN 0.382 nan 8.310 nan 0.000 0.462 315 E N 2.436 122.599 120.200 -0.061 0.000 2.265 315 E HA 0.335 4.685 4.350 0.000 0.000 0.272 315 E C -2.302 174.285 176.600 -0.022 0.000 1.067 315 E CA -1.569 54.814 56.400 -0.029 0.000 0.900 315 E CB 0.425 30.132 29.700 0.011 0.000 1.017 315 E HN 0.230 nan 8.360 nan 0.000 0.431 316 P HA -0.067 nan 4.420 nan 0.000 0.268 316 P C 0.300 177.627 177.300 0.045 0.000 1.205 316 P CA -0.321 62.789 63.100 0.018 0.000 0.771 316 P CB 0.611 32.335 31.700 0.040 0.000 0.858 317 L N 2.303 123.585 121.223 0.097 0.000 2.131 317 L HA -0.153 4.187 4.340 0.000 0.000 0.210 317 L C 1.771 178.664 176.870 0.038 0.000 1.092 317 L CA 2.146 57.053 54.840 0.113 0.000 0.759 317 L CB -1.389 40.808 42.059 0.231 0.000 0.903 317 L HN 0.410 nan 8.230 nan 0.000 0.435 318 S N -1.972 113.739 115.700 0.018 0.000 2.582 318 S HA 0.189 4.659 4.470 0.000 0.000 0.234 318 S C 0.465 175.005 174.600 -0.099 0.000 0.961 318 S CA -0.602 57.523 58.200 -0.125 0.000 0.953 318 S CB -0.439 62.624 63.200 -0.228 0.000 0.800 318 S HN -0.005 nan 8.310 nan 0.000 0.471 319 L N 3.641 124.825 121.223 -0.065 0.000 2.640 319 L HA 0.096 4.436 4.340 0.000 0.000 0.280 319 L C 0.729 177.562 176.870 -0.063 0.000 1.229 319 L CA 0.749 55.547 54.840 -0.070 0.000 0.919 319 L CB -1.028 41.004 42.059 -0.045 0.000 1.168 319 L HN 0.388 nan 8.230 nan 0.000 0.496 320 N N 1.517 120.183 118.700 -0.058 0.000 2.708 320 N HA -0.238 4.502 4.740 0.000 0.000 0.251 320 N C -0.210 175.266 175.510 -0.056 0.000 1.123 320 N CA 0.975 54.000 53.050 -0.043 0.000 0.739 320 N CB -0.778 37.690 38.487 -0.032 0.000 1.113 320 N HN 0.630 nan 8.380 nan 0.000 0.561 321 K N 0.032 120.384 120.400 -0.080 0.000 2.535 321 K HA 0.374 4.694 4.320 0.000 0.000 0.251 321 K C -0.487 176.029 176.600 -0.139 0.000 0.942 321 K CA -0.538 55.687 56.287 -0.103 0.000 0.798 321 K CB 2.529 34.960 32.500 -0.115 0.000 1.267 321 K HN 0.052 nan 8.250 nan 0.000 0.434 322 R N 4.072 124.507 120.500 -0.108 0.000 2.255 322 R HA 0.463 4.803 4.340 0.000 0.000 0.326 322 R C -0.928 175.310 176.300 -0.103 0.000 0.986 322 R CA -0.359 55.678 56.100 -0.105 0.000 0.847 322 R CB 0.570 30.846 30.300 -0.039 0.000 1.111 322 R HN 0.547 nan 8.270 nan 0.000 0.452 323 I N 3.461 123.910 120.570 -0.201 0.000 2.406 323 I HA 0.381 4.551 4.170 0.000 0.000 0.290 323 I C 0.316 176.469 176.117 0.059 0.000 0.999 323 I CA -0.896 60.329 61.300 -0.125 0.000 1.124 323 I CB 2.187 39.939 38.000 -0.414 0.000 1.289 323 I HN 0.720 nan 8.210 nan 0.000 0.441 324 G N 7.470 116.391 108.800 0.202 0.000 2.417 324 G HA2 0.649 4.609 3.960 0.000 0.000 0.320 324 G HA3 0.649 4.609 3.960 0.000 0.000 0.320 324 G C -0.574 174.532 174.900 0.343 0.000 1.204 324 G CA -0.395 44.822 45.100 0.193 0.000 0.923 324 G HN 0.412 nan 8.290 nan 0.000 0.466 325 I N 1.960 122.668 120.570 0.231 0.000 2.330 325 I HA 0.288 4.458 4.170 0.000 0.000 0.289 325 I C -0.063 176.189 176.117 0.225 0.000 1.001 325 I CA -1.011 60.464 61.300 0.291 0.000 1.193 325 I CB 1.185 39.306 38.000 0.202 0.000 1.345 325 I HN 0.408 nan 8.210 nan 0.000 0.461 326 W N 4.343 125.656 121.300 0.023 0.000 2.202 326 W HA 0.085 4.745 4.660 0.000 0.000 0.332 326 W C 1.238 177.786 176.519 0.050 0.000 1.263 326 W CA -0.170 57.191 57.345 0.026 0.000 1.223 326 W CB 1.544 30.993 29.460 -0.019 0.000 1.128 326 W HN 0.688 nan 8.180 nan 0.000 0.573 327 S N -0.663 115.161 115.700 0.207 0.000 2.497 327 S HA -0.128 4.342 4.470 0.000 0.000 0.218 327 S C 0.651 175.354 174.600 0.171 0.000 1.023 327 S CA 0.473 58.790 58.200 0.194 0.000 0.913 327 S CB -0.090 63.251 63.200 0.236 0.000 0.800 327 S HN 0.529 nan 8.310 nan 0.000 0.505 328 D N 1.800 122.298 120.400 0.163 0.000 2.336 328 D HA 0.195 4.835 4.640 0.000 0.000 0.228 328 D C 0.298 176.674 176.300 0.127 0.000 1.120 328 D CA -0.187 53.883 54.000 0.116 0.000 0.839 328 D CB -0.429 40.415 40.800 0.074 0.000 0.932 328 D HN 0.823 nan 8.370 nan 0.000 0.509 329 E N -0.591 119.704 120.200 0.158 0.000 2.403 329 E HA 0.261 4.611 4.350 0.000 0.000 0.280 329 E C -0.799 175.847 176.600 0.077 0.000 1.101 329 E CA -1.220 55.230 56.400 0.083 0.000 0.856 329 E CB 0.518 30.232 29.700 0.022 0.000 1.303 329 E HN 0.056 nan 8.360 nan 0.000 0.441 330 I N -0.504 120.078 120.570 0.020 0.000 2.389 330 I HA 0.444 4.614 4.170 0.000 0.000 0.295 330 I C -0.437 175.643 176.117 -0.061 0.000 1.117 330 I CA 0.303 61.609 61.300 0.011 0.000 1.317 330 I CB 0.123 38.126 38.000 0.004 0.000 1.431 330 I HN 0.452 nan 8.210 nan 0.000 0.521 331 K N 7.321 127.688 120.400 -0.054 0.000 2.587 331 K HA 0.524 4.844 4.320 0.000 0.000 0.256 331 K C -1.811 174.728 176.600 -0.102 0.000 0.974 331 K CA -0.551 55.576 56.287 -0.267 0.000 0.855 331 K CB 1.804 33.877 32.500 -0.712 0.000 1.292 331 K HN 0.714 nan 8.250 nan 0.000 0.444 332 I N 4.461 124.959 120.570 -0.121 0.000 2.410 332 I HA 0.309 4.479 4.170 0.000 0.000 0.286 332 I C -0.622 175.524 176.117 0.048 0.000 1.009 332 I CA -0.897 60.443 61.300 0.067 0.000 1.111 332 I CB 1.375 39.453 38.000 0.130 0.000 1.262 332 I HN 0.486 nan 8.210 nan 0.000 0.443 333 H N 3.337 122.544 119.070 0.229 0.000 2.499 333 H HA 0.478 5.034 4.556 0.000 0.000 0.340 333 H C -0.434 174.975 175.328 0.135 0.000 1.148 333 H CA -0.739 55.399 56.048 0.149 0.000 1.215 333 H CB 2.247 32.132 29.762 0.205 0.000 1.529 333 H HN 0.443 nan 8.280 nan 0.000 0.510 334 S N 2.366 118.186 115.700 0.201 0.000 2.605 334 S HA 0.286 4.756 4.470 0.000 0.000 0.308 334 S C -0.649 173.970 174.600 0.033 0.000 1.113 334 S CA -0.741 57.509 58.200 0.083 0.000 1.049 334 S CB 0.978 64.206 63.200 0.048 0.000 1.001 334 S HN 0.564 nan 8.310 nan 0.000 0.480 335 Q N 3.214 123.020 119.800 0.009 0.000 2.256 335 Q HA 0.335 4.675 4.340 0.000 0.000 0.254 335 Q C -0.060 175.913 176.000 -0.045 0.000 0.916 335 Q CA -0.289 55.499 55.803 -0.025 0.000 0.932 335 Q CB 0.922 29.639 28.738 -0.035 0.000 1.207 335 Q HN 0.762 nan 8.270 nan 0.000 0.426 336 N N 3.689 122.362 118.700 -0.045 0.000 2.475 336 N HA 0.088 4.828 4.740 0.000 0.000 0.267 336 N C -0.601 174.874 175.510 -0.059 0.000 1.169 336 N CA 0.439 53.462 53.050 -0.045 0.000 0.947 336 N CB 0.524 38.990 38.487 -0.036 0.000 1.061 336 N HN 0.665 nan 8.380 nan 0.000 0.466 337 M N 2.553 122.120 119.600 -0.056 0.000 3.002 337 M HA 0.192 4.672 4.480 0.000 0.000 0.398 337 M C 0.581 176.863 176.300 -0.030 0.000 1.366 337 M CA -0.547 54.718 55.300 -0.059 0.000 0.824 337 M CB 1.150 33.705 32.600 -0.075 0.000 1.414 337 M HN 0.418 nan 8.290 nan 0.000 0.501 338 G N 1.047 109.832 108.800 -0.026 0.000 2.614 338 G HA2 0.244 4.204 3.960 0.000 0.000 0.239 338 G HA3 0.244 4.204 3.960 0.000 0.000 0.239 338 G C -0.129 174.768 174.900 -0.005 0.000 1.240 338 G CA -0.297 44.794 45.100 -0.015 0.000 0.842 338 G HN 0.487 nan 8.290 nan 0.000 0.584 339 R N -0.040 120.462 120.500 0.003 0.000 2.538 339 R HA 0.241 4.581 4.340 0.000 0.000 0.282 339 R C 0.315 176.617 176.300 0.003 0.000 1.009 339 R CA 0.555 56.663 56.100 0.014 0.000 1.063 339 R CB 0.298 30.606 30.300 0.014 0.000 0.945 339 R HN 0.436 nan 8.270 nan 0.000 0.414 340 S N 5.103 120.806 115.700 0.005 0.000 2.498 340 S HA 0.429 4.899 4.470 0.000 0.000 0.317 340 S C -1.890 172.709 174.600 -0.002 0.000 1.090 340 S CA -1.708 56.489 58.200 -0.005 0.000 1.089 340 S CB 1.606 64.800 63.200 -0.011 0.000 0.997 340 S HN 0.611 nan 8.310 nan 0.000 0.470 341 P HA -0.013 nan 4.420 nan 0.000 0.223 341 P C 0.648 177.941 177.300 -0.012 0.000 1.144 341 P CA 0.597 63.692 63.100 -0.008 0.000 0.783 341 P CB 0.180 31.872 31.700 -0.014 0.000 0.771 342 V N -1.653 118.251 119.914 -0.016 0.000 3.483 342 V HA 0.073 4.193 4.120 0.000 0.000 0.301 342 V C 1.054 177.139 176.094 -0.014 0.000 1.389 342 V CA -0.412 61.876 62.300 -0.020 0.000 1.101 342 V CB -0.673 31.131 31.823 -0.032 0.000 0.971 342 V HN 0.171 nan 8.190 nan 0.000 0.434 343 C N 1.951 121.247 119.300 -0.007 0.000 2.611 343 C HA 0.095 4.555 4.460 0.000 0.000 0.416 343 C C 2.315 177.304 174.990 -0.001 0.000 1.366 343 C CA 0.725 59.742 59.018 -0.002 0.000 1.761 343 C CB 0.470 28.214 27.740 0.007 0.000 2.619 343 C HN 0.708 nan 8.230 nan 0.000 0.606 344 S N 3.247 118.947 115.700 -0.000 0.000 2.603 344 S HA -0.007 4.463 4.470 0.000 0.000 0.220 344 S C 0.910 175.511 174.600 0.001 0.000 0.967 344 S CA 0.837 59.036 58.200 -0.000 0.000 0.920 344 S CB -0.123 63.077 63.200 0.001 0.000 0.773 344 S HN 0.758 nan 8.310 nan 0.000 0.529 345 V N 0.928 120.845 119.914 0.004 0.000 2.743 345 V HA 0.182 4.302 4.120 0.000 0.000 0.237 345 V C 1.508 177.603 176.094 0.002 0.000 1.113 345 V CA 0.548 62.849 62.300 0.001 0.000 1.141 345 V CB -0.144 31.681 31.823 0.003 0.000 0.873 345 V HN 0.864 nan 8.190 nan 0.000 0.486 346 C N 0.229 119.537 119.300 0.013 0.000 2.423 346 C HA 0.893 5.353 4.460 0.000 0.000 0.378 346 C C 0.831 175.835 174.990 0.023 0.000 1.244 346 C CA -0.622 58.414 59.018 0.029 0.000 1.978 346 C CB 0.346 28.128 27.740 0.070 0.000 2.252 346 C HN 1.225 nan 8.230 nan 0.000 0.526 347 G N 0.809 109.624 108.800 0.024 0.000 3.350 347 G HA2 0.280 4.240 3.960 0.000 0.000 0.646 347 G HA3 0.280 4.240 3.960 0.000 0.000 0.646 347 G C -0.477 174.424 174.900 0.002 0.000 0.929 347 G CA 0.210 45.317 45.100 0.012 0.000 1.073 347 G HN 2.044 nan 8.290 nan 0.000 0.543 348 N N 1.983 120.682 118.700 -0.002 0.000 2.500 348 N HA 0.775 5.516 4.740 0.000 0.000 0.236 348 N C 0.319 175.822 175.510 -0.011 0.000 1.022 348 N CA 0.468 53.514 53.050 -0.007 0.000 0.935 348 N CB 0.703 39.185 38.487 -0.007 0.000 1.147 348 N HN 1.008 nan 8.380 nan 0.000 0.512 349 R N -0.511 119.981 120.500 -0.015 0.000 2.833 349 R HA 0.682 5.023 4.340 0.000 0.000 0.259 349 R C -0.898 175.386 176.300 -0.027 0.000 1.047 349 R CA -0.419 55.668 56.100 -0.021 0.000 0.916 349 R CB 1.212 31.499 30.300 -0.021 0.000 1.259 349 R HN 0.743 nan 8.270 nan 0.000 0.482 350 M N 2.521 122.100 119.600 -0.034 0.000 2.578 350 M HA 0.644 5.124 4.480 0.000 0.000 0.321 350 M C -1.038 175.226 176.300 -0.060 0.000 1.182 350 M CA -0.552 54.723 55.300 -0.042 0.000 0.965 350 M CB 1.504 34.081 32.600 -0.039 0.000 1.694 350 M HN 0.520 nan 8.290 nan 0.000 0.461 351 L N 1.893 123.072 121.223 -0.072 0.000 2.289 351 L HA 0.625 4.966 4.340 0.000 0.000 0.285 351 L C -0.024 176.760 176.870 -0.143 0.000 1.049 351 L CA -0.271 54.505 54.840 -0.107 0.000 0.804 351 L CB 1.235 43.230 42.059 -0.107 0.000 1.195 351 L HN 0.950 nan 8.230 nan 0.000 0.428 352 E N 1.154 121.242 120.200 -0.187 0.000 2.356 352 E HA 0.312 4.662 4.350 0.000 0.000 0.275 352 E C -1.373 175.059 176.600 -0.280 0.000 0.904 352 E CA -0.887 55.397 56.400 -0.194 0.000 0.757 352 E CB 2.174 31.803 29.700 -0.119 0.000 1.232 352 E HN 0.541 nan 8.360 nan 0.000 0.442 353 H N 0.858 119.885 119.070 -0.071 0.000 2.615 353 H HA 0.135 4.691 4.556 0.000 0.000 0.363 353 H C -0.083 175.183 175.328 -0.103 0.000 1.148 353 H CA -0.261 55.746 56.048 -0.067 0.000 1.401 353 H CB 0.573 30.346 29.762 0.018 0.000 1.461 353 H HN 0.287 nan 8.280 nan 0.000 0.588 354 H N 1.296 120.405 119.070 0.065 0.000 2.928 354 H HA -0.064 4.492 4.556 0.000 0.000 0.338 354 H C -0.163 175.049 175.328 -0.194 0.000 1.047 354 H CA 0.560 56.519 56.048 -0.148 0.000 1.435 354 H CB 0.455 29.996 29.762 -0.368 0.000 1.428 354 H HN 0.639 nan 8.280 nan 0.000 0.590 355 H N 2.741 121.728 119.070 -0.139 0.000 2.623 355 H HA 0.191 4.747 4.556 0.000 0.000 0.299 355 H C -0.769 174.475 175.328 -0.141 0.000 1.052 355 H CA -0.669 55.317 56.048 -0.104 0.000 1.231 355 H CB -0.133 29.624 29.762 -0.008 0.000 1.389 355 H HN 0.567 nan 8.280 nan 0.000 0.469 356 H N 3.606 122.505 119.070 -0.284 0.000 2.652 356 H HA 0.094 4.650 4.556 0.000 0.000 0.298 356 H C 0.668 175.793 175.328 -0.338 0.000 1.076 356 H CA -0.216 55.706 56.048 -0.210 0.000 1.360 356 H CB 0.824 30.513 29.762 -0.122 0.000 1.421 356 H HN 0.779 nan 8.280 nan 0.000 0.464 357 H N 2.909 121.883 119.070 -0.161 0.000 2.363 357 H HA -0.059 4.497 4.556 0.000 0.000 0.301 357 H C 1.194 176.494 175.328 -0.046 0.000 1.074 357 H CA 1.591 57.571 56.048 -0.114 0.000 1.354 357 H CB -0.030 29.737 29.762 0.009 0.000 1.397 357 H HN 0.831 nan 8.280 nan 0.000 0.516 358 H N 0.000 118.962 119.070 -0.181 0.000 2.539 358 H HA 0.000 4.556 4.556 0.000 0.000 0.296 358 H CA 0.000 55.927 56.048 -0.202 0.000 1.023 358 H CB 0.000 29.706 29.762 -0.094 0.000 1.292 358 H HN 0.000 nan 8.280 nan 0.000 0.496