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 3clu_1_D DATA FIRST_RESID 1 DATA SEQUENCE SKILVIAEHR RNDLRPVSLE LIGAANGLKK SGEDKVVVAV IGSQADAFVP DATA SEQUENCE ALSVNGVDEL VVVKGSSIDF DPDVFEASVS ALIAAHNPSV VLLPHSVDSL DATA SEQUENCE GYASSLASKT GYGFATDVYI VEYQGDELVA TRGGYNQKVN VEVDFPGKST DATA SEQUENCE VVLTIRPSVF KPLEGAGSPV VSNVDAPSVQ SRSQNKDYVE VGGGNDIDIT DATA SEQUENCE TVDFIMSIGR GIGEETNVEQ FRELADEAGA TLCCSKPIAD AGWLPKSRQV DATA SEQUENCE GQSGKVVGSC KLYVAMGISG SIQHMAGMKH VPTIIAVNTD PGASIFTIAK DATA SEQUENCE YGIVADIFDI EEELKAQLA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.591 174.600 -0.016 0.000 1.055 1 S CA 0.000 58.184 58.200 -0.026 0.000 1.107 1 S CB 0.000 63.172 63.200 -0.046 0.000 0.593 2 K N 1.286 121.682 120.400 -0.006 0.000 2.270 2 K HA 0.648 4.968 4.320 -0.000 0.000 0.255 2 K C -1.116 175.474 176.600 -0.016 0.000 0.936 2 K CA -0.540 55.743 56.287 -0.007 0.000 0.809 2 K CB 1.615 34.123 32.500 0.013 0.000 1.131 2 K HN 0.457 nan 8.250 nan 0.000 0.427 3 I N 4.005 124.558 120.570 -0.028 0.000 2.339 3 I HA 0.200 4.370 4.170 -0.000 0.000 0.290 3 I C -0.756 175.322 176.117 -0.065 0.000 0.994 3 I CA -1.072 60.205 61.300 -0.039 0.000 1.191 3 I CB 1.199 39.180 38.000 -0.031 0.000 1.343 3 I HN 0.311 nan 8.210 nan 0.000 0.458 4 L N 8.619 129.797 121.223 -0.075 0.000 2.289 4 L HA 0.510 4.850 4.340 -0.000 0.000 0.285 4 L C -0.634 176.193 176.870 -0.071 0.000 1.049 4 L CA -0.132 54.653 54.840 -0.091 0.000 0.804 4 L CB 1.469 43.475 42.059 -0.088 0.000 1.195 4 L HN 0.306 nan 8.230 nan 0.000 0.428 5 V N 6.548 126.422 119.914 -0.066 0.000 2.409 5 V HA 0.416 4.536 4.120 -0.000 0.000 0.291 5 V C -0.164 175.919 176.094 -0.018 0.000 1.020 5 V CA -0.651 61.623 62.300 -0.042 0.000 0.848 5 V CB 1.628 33.425 31.823 -0.045 0.000 0.990 5 V HN 0.499 nan 8.190 nan 0.000 0.430 6 I N 4.672 125.255 120.570 0.022 0.000 2.301 6 I HA 0.467 4.637 4.170 -0.000 0.000 0.292 6 I C 0.867 177.029 176.117 0.076 0.000 1.046 6 I CA -0.008 61.332 61.300 0.066 0.000 1.282 6 I CB 0.822 38.916 38.000 0.158 0.000 1.409 6 I HN 0.695 nan 8.210 nan 0.000 0.484 7 A N 6.264 129.118 122.820 0.057 0.000 2.292 7 A HA 0.461 4.780 4.320 -0.000 0.000 0.265 7 A C 0.141 177.777 177.584 0.086 0.000 1.133 7 A CA -0.217 51.849 52.037 0.049 0.000 0.807 7 A CB 0.623 19.637 19.000 0.024 0.000 1.102 7 A HN 0.769 nan 8.150 nan 0.000 0.502 8 E N -0.926 119.290 120.200 0.027 0.000 2.304 8 E HA 0.508 4.858 4.350 -0.000 0.000 0.277 8 E C -1.514 175.030 176.600 -0.093 0.000 0.898 8 E CA -0.525 55.863 56.400 -0.020 0.000 0.764 8 E CB 1.227 30.903 29.700 -0.039 0.000 1.216 8 E HN 0.947 nan 8.360 nan 0.000 0.419 9 H N 1.898 120.848 119.070 -0.200 0.000 2.980 9 H HA 0.754 5.310 4.556 -0.000 0.000 0.367 9 H C -1.036 174.220 175.328 -0.120 0.000 1.206 9 H CA -1.152 54.697 56.048 -0.331 0.000 1.126 9 H CB 1.637 30.817 29.762 -0.971 0.000 1.838 9 H HN 0.455 nan 8.280 nan 0.000 0.552 10 R N 1.221 121.730 120.500 0.016 0.000 2.579 10 R HA 0.356 4.696 4.340 -0.000 0.000 0.260 10 R C -0.882 175.456 176.300 0.063 0.000 1.103 10 R CA -0.793 55.316 56.100 0.014 0.000 0.942 10 R CB 1.034 31.271 30.300 -0.104 0.000 1.251 10 R HN 0.935 nan 8.270 nan 0.000 0.450 11 R N 3.172 123.726 120.500 0.089 0.000 3.422 11 R HA -0.263 4.077 4.340 -0.000 0.000 0.267 11 R C -0.560 175.828 176.300 0.146 0.000 1.074 11 R CA 1.214 57.343 56.100 0.049 0.000 0.718 11 R CB -2.011 28.199 30.300 -0.150 0.000 1.157 11 R HN 1.102 nan 8.270 nan 0.000 0.440 12 N N -1.578 117.302 118.700 0.301 0.000 2.909 12 N HA -0.174 4.566 4.740 -0.000 0.000 0.242 12 N C -0.951 174.802 175.510 0.405 0.000 0.975 12 N CA 1.631 54.874 53.050 0.322 0.000 0.921 12 N CB -0.317 38.243 38.487 0.122 0.000 1.112 12 N HN 0.411 nan 8.380 nan 0.000 0.581 13 D N 0.431 121.043 120.400 0.354 0.000 2.350 13 D HA 0.375 5.015 4.640 -0.000 0.000 0.245 13 D C -0.401 176.020 176.300 0.202 0.000 1.036 13 D CA -0.570 53.598 54.000 0.281 0.000 0.848 13 D CB 1.673 42.543 40.800 0.116 0.000 1.307 13 D HN -0.012 nan 8.370 nan 0.000 0.469 14 L N 1.941 123.266 121.223 0.170 0.000 2.367 14 L HA 0.206 4.546 4.340 -0.000 0.000 0.275 14 L C 0.305 177.174 176.870 -0.001 0.000 1.129 14 L CA 0.016 54.848 54.840 -0.013 0.000 0.839 14 L CB 0.231 42.321 42.059 0.053 0.000 1.133 14 L HN 0.157 nan 8.230 nan 0.000 0.453 15 R N 6.377 126.855 120.500 -0.036 0.000 2.347 15 R HA 0.171 4.511 4.340 -0.000 0.000 0.304 15 R C -1.622 174.669 176.300 -0.015 0.000 1.072 15 R CA -1.419 54.664 56.100 -0.029 0.000 0.980 15 R CB 0.334 30.604 30.300 -0.050 0.000 0.986 15 R HN 0.525 nan 8.270 nan 0.000 0.448 16 P HA -0.175 nan 4.420 nan 0.000 0.219 16 P C 1.364 178.668 177.300 0.006 0.000 1.146 16 P CA 0.628 63.728 63.100 0.001 0.000 0.808 16 P CB 0.192 31.888 31.700 -0.006 0.000 0.779 17 V N -0.204 119.711 119.914 0.002 0.000 2.453 17 V HA -0.301 3.819 4.120 -0.000 0.000 0.252 17 V C 2.101 178.204 176.094 0.016 0.000 1.068 17 V CA 2.495 64.804 62.300 0.015 0.000 1.070 17 V CB -1.189 30.639 31.823 0.009 0.000 0.664 17 V HN 0.139 nan 8.190 nan 0.000 0.461 18 S N 0.199 115.903 115.700 0.006 0.000 2.372 18 S HA -0.215 4.255 4.470 -0.000 0.000 0.227 18 S C 1.752 176.357 174.600 0.010 0.000 1.044 18 S CA 2.091 60.295 58.200 0.006 0.000 1.050 18 S CB -0.404 62.796 63.200 0.001 0.000 0.901 18 S HN 0.605 nan 8.310 nan 0.000 0.447 19 L N 0.994 122.226 121.223 0.015 0.000 2.217 19 L HA -0.041 4.299 4.340 -0.000 0.000 0.211 19 L C 2.447 179.334 176.870 0.029 0.000 1.107 19 L CA 1.091 55.943 54.840 0.019 0.000 0.783 19 L CB -0.754 41.318 42.059 0.022 0.000 0.919 19 L HN 0.396 nan 8.230 nan 0.000 0.442 20 E N 0.593 120.818 120.200 0.041 0.000 2.077 20 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 20 E C 2.348 178.975 176.600 0.044 0.000 0.989 20 E CA 1.032 57.479 56.400 0.078 0.000 0.800 20 E CB -0.095 29.669 29.700 0.107 0.000 0.746 20 E HN 0.450 nan 8.360 nan 0.000 0.452 21 L N 0.542 121.766 121.223 0.001 0.000 2.083 21 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 21 L C 2.412 179.239 176.870 -0.072 0.000 1.083 21 L CA 0.873 55.675 54.840 -0.063 0.000 0.752 21 L CB -0.392 41.640 42.059 -0.045 0.000 0.899 21 L HN 0.157 nan 8.230 nan 0.000 0.433 22 I N -0.064 120.487 120.570 -0.031 0.000 2.315 22 I HA -0.179 3.991 4.170 -0.000 0.000 0.248 22 I C 2.651 178.755 176.117 -0.022 0.000 1.117 22 I CA 1.319 62.602 61.300 -0.027 0.000 1.404 22 I CB -0.806 37.189 38.000 -0.009 0.000 1.071 22 I HN 0.241 nan 8.210 nan 0.000 0.419 23 G N 0.642 109.443 108.800 0.001 0.000 2.459 23 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.217 23 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.217 23 G C 1.897 176.797 174.900 0.001 0.000 1.183 23 G CA 0.891 46.008 45.100 0.029 0.000 0.776 23 G HN 0.480 nan 8.290 nan 0.000 0.552 24 A N 1.256 124.023 122.820 -0.089 0.000 1.903 24 A HA 0.080 4.400 4.320 -0.000 0.000 0.219 24 A C 2.843 180.305 177.584 -0.203 0.000 1.191 24 A CA 2.851 54.692 52.037 -0.327 0.000 0.638 24 A CB -0.971 17.577 19.000 -0.754 0.000 0.823 24 A HN 0.938 nan 8.150 nan 0.000 0.451 25 A N -0.285 122.449 122.820 -0.143 0.000 1.873 25 A HA -0.181 4.139 4.320 -0.000 0.000 0.215 25 A C 1.994 179.555 177.584 -0.037 0.000 1.186 25 A CA 1.548 53.532 52.037 -0.089 0.000 0.616 25 A CB -0.674 18.281 19.000 -0.074 0.000 0.823 25 A HN 0.637 nan 8.150 nan 0.000 0.442 26 N N -0.176 118.509 118.700 -0.024 0.000 2.223 26 N HA -0.127 4.613 4.740 -0.000 0.000 0.185 26 N C 1.795 177.315 175.510 0.016 0.000 1.016 26 N CA 1.258 54.307 53.050 -0.001 0.000 0.863 26 N CB -0.288 38.202 38.487 0.004 0.000 0.983 26 N HN 0.513 nan 8.380 nan 0.000 0.429 27 G N 0.839 109.652 108.800 0.021 0.000 2.448 27 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.218 27 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.218 27 G C 1.522 176.457 174.900 0.058 0.000 1.135 27 G CA 0.127 45.257 45.100 0.050 0.000 0.784 27 G HN 0.153 nan 8.290 nan 0.000 0.543 28 L N 0.847 122.095 121.223 0.043 0.000 2.162 28 L HA 0.285 4.625 4.340 -0.000 0.000 0.205 28 L C 1.742 178.711 176.870 0.165 0.000 1.086 28 L CA 0.545 55.441 54.840 0.093 0.000 0.778 28 L CB -0.350 41.728 42.059 0.031 0.000 0.928 28 L HN 0.266 nan 8.230 nan 0.000 0.446 29 K N 0.125 120.576 120.400 0.085 0.000 2.414 29 K HA -0.034 4.286 4.320 -0.000 0.000 0.272 29 K C 0.425 177.026 176.600 0.001 0.000 0.993 29 K CA 0.079 56.391 56.287 0.042 0.000 0.964 29 K CB 0.628 33.132 32.500 0.007 0.000 0.925 29 K HN 0.092 nan 8.250 nan 0.000 0.487 30 K N 0.540 120.888 120.400 -0.086 0.000 2.166 30 K HA -0.025 4.295 4.320 -0.000 0.000 0.201 30 K C 0.562 177.121 176.600 -0.068 0.000 1.052 30 K CA 0.878 57.096 56.287 -0.116 0.000 0.969 30 K CB 0.256 32.603 32.500 -0.254 0.000 0.761 30 K HN 0.833 nan 8.250 nan 0.000 0.459 31 S N -1.532 114.131 115.700 -0.061 0.000 2.634 31 S HA 0.426 4.896 4.470 -0.000 0.000 0.296 31 S C 1.113 175.698 174.600 -0.025 0.000 1.104 31 S CA -0.585 57.592 58.200 -0.038 0.000 0.920 31 S CB 1.689 64.865 63.200 -0.041 0.000 1.111 31 S HN 0.141 nan 8.310 nan 0.000 0.493 32 G N 0.621 109.411 108.800 -0.016 0.000 2.476 32 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.218 32 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.218 32 G C 1.419 176.312 174.900 -0.013 0.000 1.164 32 G CA 1.389 46.483 45.100 -0.011 0.000 0.768 32 G HN 1.180 nan 8.290 nan 0.000 0.560 33 E N 0.822 121.012 120.200 -0.016 0.000 2.273 33 E HA -0.083 4.267 4.350 -0.000 0.000 0.198 33 E C 1.086 177.675 176.600 -0.017 0.000 1.002 33 E CA 1.277 57.667 56.400 -0.015 0.000 0.828 33 E CB -0.571 29.119 29.700 -0.018 0.000 0.747 33 E HN 0.491 nan 8.360 nan 0.000 0.491 34 D N 0.381 120.767 120.400 -0.023 0.000 2.399 34 D HA 0.277 4.917 4.640 -0.000 0.000 0.241 34 D C -0.423 175.867 176.300 -0.016 0.000 1.133 34 D CA 0.081 54.067 54.000 -0.024 0.000 0.890 34 D CB 1.377 42.157 40.800 -0.033 0.000 1.201 34 D HN 0.087 nan 8.370 nan 0.000 0.432 35 K N 0.463 120.855 120.400 -0.014 0.000 2.259 35 K HA 0.499 4.819 4.320 -0.000 0.000 0.252 35 K C -0.474 176.112 176.600 -0.024 0.000 0.936 35 K CA -0.888 55.390 56.287 -0.014 0.000 0.810 35 K CB 2.156 34.651 32.500 -0.007 0.000 1.143 35 K HN 0.231 nan 8.250 nan 0.000 0.427 36 V N 2.419 122.316 119.914 -0.029 0.000 2.370 36 V HA 0.358 4.478 4.120 -0.000 0.000 0.279 36 V C -0.218 175.840 176.094 -0.061 0.000 1.029 36 V CA -0.772 61.503 62.300 -0.042 0.000 0.870 36 V CB 1.511 33.313 31.823 -0.034 0.000 0.984 36 V HN 0.626 nan 8.190 nan 0.000 0.451 37 V N 6.152 126.009 119.914 -0.096 0.000 2.370 37 V HA 0.440 4.560 4.120 -0.000 0.000 0.283 37 V C -0.035 175.978 176.094 -0.136 0.000 1.023 37 V CA -0.524 61.682 62.300 -0.156 0.000 0.857 37 V CB 1.708 33.349 31.823 -0.303 0.000 0.985 37 V HN 0.599 nan 8.190 nan 0.000 0.443 38 V N 4.080 123.932 119.914 -0.104 0.000 2.483 38 V HA 0.846 4.966 4.120 -0.000 0.000 0.295 38 V C 0.353 176.403 176.094 -0.073 0.000 1.035 38 V CA -0.386 61.871 62.300 -0.071 0.000 0.896 38 V CB 1.760 33.562 31.823 -0.035 0.000 0.986 38 V HN 0.992 nan 8.190 nan 0.000 0.447 39 A N 4.042 126.827 122.820 -0.058 0.000 2.355 39 A HA 0.854 5.174 4.320 -0.000 0.000 0.317 39 A C -1.043 176.529 177.584 -0.020 0.000 1.094 39 A CA -0.646 51.361 52.037 -0.050 0.000 0.764 39 A CB 1.938 20.896 19.000 -0.071 0.000 1.230 39 A HN 0.872 nan 8.150 nan 0.000 0.448 40 V N 3.989 123.900 119.914 -0.004 0.000 2.531 40 V HA 0.667 4.787 4.120 -0.000 0.000 0.301 40 V C -1.127 174.980 176.094 0.023 0.000 1.034 40 V CA -0.565 61.757 62.300 0.037 0.000 0.865 40 V CB 1.298 33.157 31.823 0.060 0.000 0.995 40 V HN 0.728 nan 8.190 nan 0.000 0.424 41 I N 6.368 126.956 120.570 0.030 0.000 2.406 41 I HA 0.923 5.093 4.170 -0.000 0.000 0.290 41 I C 0.401 176.666 176.117 0.248 0.000 0.999 41 I CA -0.096 61.157 61.300 -0.079 0.000 1.124 41 I CB 1.888 39.482 38.000 -0.677 0.000 1.289 41 I HN 0.882 nan 8.210 nan 0.000 0.441 42 G N 2.430 111.343 108.800 0.189 0.000 2.358 42 G HA2 0.139 4.099 3.960 -0.000 0.000 0.301 42 G HA3 0.139 4.099 3.960 -0.000 0.000 0.301 42 G C 0.109 175.104 174.900 0.159 0.000 1.539 42 G CA -0.058 45.212 45.100 0.284 0.000 0.893 42 G HN 0.600 nan 8.290 nan 0.000 0.636 43 S N -1.045 114.741 115.700 0.144 0.000 2.474 43 S HA -0.023 4.447 4.470 -0.000 0.000 0.235 43 S C 1.084 175.723 174.600 0.065 0.000 0.997 43 S CA 1.574 59.824 58.200 0.083 0.000 0.949 43 S CB 0.011 63.253 63.200 0.071 0.000 0.766 43 S HN 0.606 nan 8.310 nan 0.000 0.517 44 Q N -0.157 119.694 119.800 0.085 0.000 2.158 44 Q HA 0.526 4.866 4.340 -0.000 0.000 0.306 44 Q C 0.931 176.922 176.000 -0.014 0.000 0.878 44 Q CA 0.155 55.972 55.803 0.023 0.000 1.136 44 Q CB 0.889 29.637 28.738 0.017 0.000 1.253 44 Q HN 0.577 nan 8.270 nan 0.000 0.441 45 A N 0.367 123.218 122.820 0.052 0.000 2.169 45 A HA -0.094 4.226 4.320 -0.000 0.000 0.212 45 A C 1.427 179.046 177.584 0.058 0.000 1.153 45 A CA 0.649 52.765 52.037 0.132 0.000 0.756 45 A CB 0.094 19.180 19.000 0.144 0.000 0.813 45 A HN 0.262 nan 8.150 nan 0.000 0.471 46 D N 0.646 121.028 120.400 -0.031 0.000 2.221 46 D HA -0.120 4.520 4.640 -0.000 0.000 0.204 46 D C 2.109 178.325 176.300 -0.139 0.000 0.982 46 D CA 1.204 55.172 54.000 -0.053 0.000 0.857 46 D CB -0.108 40.662 40.800 -0.050 0.000 0.934 46 D HN 0.474 nan 8.370 nan 0.000 0.475 47 A N 0.330 122.965 122.820 -0.308 0.000 2.032 47 A HA -0.186 4.134 4.320 -0.000 0.000 0.221 47 A C 1.670 178.929 177.584 -0.541 0.000 1.165 47 A CA 1.081 52.813 52.037 -0.508 0.000 0.645 47 A CB -0.850 17.672 19.000 -0.797 0.000 0.807 47 A HN 0.224 nan 8.150 nan 0.000 0.453 48 F N -1.059 118.843 119.950 -0.079 0.000 2.765 48 F HA 0.084 4.611 4.527 -0.000 0.000 0.302 48 F C 2.089 177.868 175.800 -0.036 0.000 1.111 48 F CA 0.483 58.446 58.000 -0.062 0.000 1.359 48 F CB 0.009 38.955 39.000 -0.091 0.000 1.097 48 F HN 0.141 nan 8.300 nan 0.000 0.577 49 V N 0.364 120.319 119.914 0.068 0.000 2.343 49 V HA -0.102 4.018 4.120 -0.000 0.000 0.247 49 V C -0.645 175.472 176.094 0.039 0.000 1.051 49 V CA 1.560 63.891 62.300 0.051 0.000 1.036 49 V CB -1.478 30.358 31.823 0.022 0.000 0.654 49 V HN 0.072 nan 8.190 nan 0.000 0.451 50 P HA -0.112 nan 4.420 nan 0.000 0.215 50 P C 1.921 179.245 177.300 0.039 0.000 1.157 50 P CA 2.583 65.694 63.100 0.018 0.000 0.874 50 P CB -0.399 31.301 31.700 -0.001 0.000 0.790 51 A N -1.316 121.544 122.820 0.068 0.000 2.067 51 A HA -0.089 4.231 4.320 -0.000 0.000 0.219 51 A C 1.961 179.590 177.584 0.075 0.000 1.158 51 A CA 1.261 53.349 52.037 0.086 0.000 0.661 51 A CB -1.343 17.745 19.000 0.147 0.000 0.801 51 A HN 0.174 nan 8.150 nan 0.000 0.452 52 L N -0.605 120.664 121.223 0.076 0.000 2.693 52 L HA 0.136 4.476 4.340 -0.000 0.000 0.235 52 L C 0.359 177.248 176.870 0.033 0.000 1.127 52 L CA -0.084 54.788 54.840 0.053 0.000 0.914 52 L CB 0.507 42.603 42.059 0.061 0.000 1.193 52 L HN 0.082 nan 8.230 nan 0.000 0.502 53 S N 1.408 117.126 115.700 0.030 0.000 4.087 53 S HA 0.303 4.773 4.470 -0.000 0.000 0.213 53 S C 0.049 174.659 174.600 0.016 0.000 1.415 53 S CA -0.335 57.876 58.200 0.018 0.000 0.893 53 S CB -0.192 63.017 63.200 0.015 0.000 1.529 53 S HN 0.174 nan 8.310 nan 0.000 0.457 54 V N -0.024 119.899 119.914 0.015 0.000 3.126 54 V HA 0.632 4.752 4.120 -0.000 0.000 0.314 54 V C -0.056 176.044 176.094 0.010 0.000 1.138 54 V CA -1.617 60.691 62.300 0.014 0.000 1.034 54 V CB 1.261 33.095 31.823 0.017 0.000 1.075 54 V HN 0.333 nan 8.190 nan 0.000 0.442 55 N N 1.094 119.800 118.700 0.010 0.000 2.357 55 N HA 0.327 5.067 4.740 -0.000 0.000 0.257 55 N C 1.112 176.626 175.510 0.006 0.000 1.250 55 N CA 1.957 55.012 53.050 0.008 0.000 0.862 55 N CB 0.565 39.058 38.487 0.010 0.000 1.066 55 N HN 1.834 nan 8.380 nan 0.000 0.468 56 G N 1.492 110.294 108.800 0.003 0.000 2.175 56 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.244 56 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.244 56 G C -0.383 174.513 174.900 -0.007 0.000 0.982 56 G CA 0.279 45.378 45.100 -0.000 0.000 0.641 56 G HN 0.599 nan 8.290 nan 0.000 0.527 57 V N 1.708 121.618 119.914 -0.006 0.000 2.311 57 V HA 0.349 4.469 4.120 -0.000 0.000 0.275 57 V C 0.783 176.870 176.094 -0.011 0.000 1.022 57 V CA -0.214 62.079 62.300 -0.012 0.000 0.830 57 V CB 1.461 33.279 31.823 -0.008 0.000 1.012 57 V HN 0.235 nan 8.190 nan 0.000 0.452 58 D N 3.081 123.471 120.400 -0.017 0.000 2.183 58 D HA 0.047 4.687 4.640 -0.000 0.000 0.205 58 D C 0.452 176.744 176.300 -0.013 0.000 0.962 58 D CA 0.981 54.974 54.000 -0.013 0.000 0.849 58 D CB 0.866 41.658 40.800 -0.013 0.000 0.978 58 D HN 0.645 nan 8.370 nan 0.000 0.488 59 E N 0.183 120.367 120.200 -0.027 0.000 2.290 59 E HA 0.436 4.786 4.350 -0.000 0.000 0.274 59 E C -1.046 175.528 176.600 -0.045 0.000 0.889 59 E CA -0.388 55.995 56.400 -0.028 0.000 0.760 59 E CB 2.949 32.631 29.700 -0.030 0.000 1.206 59 E HN -0.088 nan 8.360 nan 0.000 0.419 60 L N 3.625 124.834 121.223 -0.024 0.000 2.319 60 L HA 0.472 4.812 4.340 -0.000 0.000 0.281 60 L C -1.282 175.580 176.870 -0.013 0.000 1.005 60 L CA -0.927 53.900 54.840 -0.021 0.000 0.828 60 L CB 1.380 43.439 42.059 -0.001 0.000 1.227 60 L HN 0.359 nan 8.230 nan 0.000 0.415 61 V N 5.503 125.400 119.914 -0.028 0.000 2.370 61 V HA 0.283 4.403 4.120 -0.000 0.000 0.283 61 V C 0.138 176.232 176.094 0.001 0.000 1.023 61 V CA -0.646 61.652 62.300 -0.004 0.000 0.857 61 V CB 1.724 33.548 31.823 0.001 0.000 0.985 61 V HN 0.416 nan 8.190 nan 0.000 0.443 62 V N 6.229 126.151 119.914 0.012 0.000 2.368 62 V HA 0.265 4.385 4.120 -0.000 0.000 0.266 62 V C 0.095 176.193 176.094 0.006 0.000 1.045 62 V CA -0.372 61.938 62.300 0.017 0.000 0.899 62 V CB 1.414 33.250 31.823 0.022 0.000 1.006 62 V HN 0.639 nan 8.190 nan 0.000 0.470 63 V N 4.848 124.756 119.914 -0.010 0.000 2.350 63 V HA 0.511 4.631 4.120 -0.000 0.000 0.276 63 V C 0.565 176.648 176.094 -0.018 0.000 1.028 63 V CA -0.736 61.546 62.300 -0.030 0.000 0.860 63 V CB 1.092 32.866 31.823 -0.083 0.000 0.990 63 V HN 0.905 nan 8.190 nan 0.000 0.453 64 K N 3.237 123.633 120.400 -0.008 0.000 2.263 64 K HA 0.741 5.061 4.320 -0.000 0.000 0.282 64 K C 0.350 176.948 176.600 -0.002 0.000 1.089 64 K CA 0.194 56.485 56.287 0.006 0.000 0.907 64 K CB 1.122 33.626 32.500 0.007 0.000 1.148 64 K HN 0.999 nan 8.250 nan 0.000 0.470 65 G N -0.305 108.498 108.800 0.006 0.000 2.820 65 G HA2 0.418 4.378 3.960 -0.000 0.000 0.291 65 G HA3 0.418 4.378 3.960 -0.000 0.000 0.291 65 G C 1.208 176.118 174.900 0.017 0.000 1.323 65 G CA 0.353 45.453 45.100 -0.001 0.000 1.055 65 G HN 0.884 nan 8.290 nan 0.000 0.520 66 S N -1.242 114.463 115.700 0.008 0.000 2.461 66 S HA 0.055 4.525 4.470 -0.000 0.000 0.228 66 S C 1.272 175.884 174.600 0.020 0.000 1.005 66 S CA 0.825 59.030 58.200 0.008 0.000 0.942 66 S CB -0.369 62.827 63.200 -0.007 0.000 0.776 66 S HN 0.974 nan 8.310 nan 0.000 0.514 67 S N 0.116 115.837 115.700 0.036 0.000 2.593 67 S HA 0.644 5.114 4.470 -0.000 0.000 0.297 67 S C 0.835 175.503 174.600 0.113 0.000 1.112 67 S CA -0.954 57.275 58.200 0.049 0.000 1.043 67 S CB 0.952 64.158 63.200 0.010 0.000 1.054 67 S HN 0.180 nan 8.310 nan 0.000 0.516 68 I N 0.538 121.183 120.570 0.124 0.000 2.162 68 I HA -0.031 4.139 4.170 -0.000 0.000 0.238 68 I C 0.530 176.836 176.117 0.315 0.000 1.076 68 I CA 1.204 62.625 61.300 0.202 0.000 1.353 68 I CB -0.112 37.993 38.000 0.175 0.000 1.063 68 I HN 0.608 nan 8.210 nan 0.000 0.408 69 D N -0.667 119.868 120.400 0.226 0.000 2.616 69 D HA 0.214 4.854 4.640 -0.000 0.000 0.260 69 D C -0.651 175.698 176.300 0.081 0.000 1.158 69 D CA -0.654 53.453 54.000 0.178 0.000 1.085 69 D CB 0.557 41.489 40.800 0.220 0.000 1.222 69 D HN -0.165 nan 8.370 nan 0.000 0.626 70 F N 1.703 121.517 119.950 -0.227 0.000 2.623 70 F HA 0.058 4.585 4.527 -0.000 0.000 0.386 70 F C 0.268 175.874 175.800 -0.324 0.000 1.068 70 F CA 0.589 58.257 58.000 -0.553 0.000 1.265 70 F CB 0.243 38.852 39.000 -0.651 0.000 1.026 70 F HN -0.025 nan 8.300 nan 0.000 0.568 71 D N 8.293 127.858 120.400 -1.390 0.000 2.936 71 D HA 0.237 4.877 4.640 -0.000 0.000 0.238 71 D C -2.385 173.139 176.300 -1.294 0.000 1.248 71 D CA -1.791 51.591 54.000 -1.031 0.000 0.903 71 D CB 2.679 43.246 40.800 -0.388 0.000 1.544 71 D HN 0.194 nan 8.370 nan 0.000 0.543 72 P HA -0.044 nan 4.420 nan 0.000 0.219 72 P C 0.689 177.876 177.300 -0.188 0.000 1.150 72 P CA 0.775 63.599 63.100 -0.459 0.000 0.814 72 P CB 0.695 32.378 31.700 -0.028 0.000 0.787 73 D N -0.418 119.885 120.400 -0.162 0.000 2.097 73 D HA -0.088 4.552 4.640 -0.000 0.000 0.197 73 D C 2.145 178.401 176.300 -0.074 0.000 0.984 73 D CA 0.851 54.805 54.000 -0.077 0.000 0.826 73 D CB -0.874 39.888 40.800 -0.063 0.000 0.973 73 D HN -0.060 nan 8.370 nan 0.000 0.460 74 V N 0.724 120.580 119.914 -0.097 0.000 2.287 74 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 74 V C 2.217 178.278 176.094 -0.054 0.000 1.053 74 V CA 1.367 63.636 62.300 -0.051 0.000 1.027 74 V CB -0.532 31.284 31.823 -0.011 0.000 0.646 74 V HN 0.061 nan 8.190 nan 0.000 0.447 75 F N 0.348 120.070 119.950 -0.380 0.000 2.146 75 F HA -0.084 4.443 4.527 -0.000 0.000 0.298 75 F C 2.502 178.053 175.800 -0.415 0.000 1.096 75 F CA 1.726 59.436 58.000 -0.482 0.000 1.275 75 F CB -0.495 38.012 39.000 -0.821 0.000 1.008 75 F HN 0.200 nan 8.300 nan 0.000 0.480 76 E N 0.101 120.234 120.200 -0.111 0.000 2.031 76 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 76 E C 2.377 179.016 176.600 0.065 0.000 0.994 76 E CA 1.160 57.626 56.400 0.109 0.000 0.800 76 E CB -0.220 29.589 29.700 0.181 0.000 0.752 76 E HN 0.278 nan 8.360 nan 0.000 0.447 77 A N 0.527 123.353 122.820 0.010 0.000 1.883 77 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 77 A C 2.393 179.969 177.584 -0.014 0.000 1.186 77 A CA 2.102 54.140 52.037 0.002 0.000 0.624 77 A CB -0.713 18.277 19.000 -0.016 0.000 0.822 77 A HN 0.306 nan 8.150 nan 0.000 0.444 78 S N -0.644 115.015 115.700 -0.069 0.000 2.356 78 S HA -0.117 4.353 4.470 -0.000 0.000 0.223 78 S C 1.879 176.446 174.600 -0.055 0.000 1.032 78 S CA 1.448 59.587 58.200 -0.100 0.000 1.005 78 S CB -0.446 62.616 63.200 -0.231 0.000 0.867 78 S HN 0.342 nan 8.310 nan 0.000 0.449 79 V N 1.244 121.142 119.914 -0.026 0.000 2.453 79 V HA -0.112 4.008 4.120 -0.000 0.000 0.247 79 V C 2.557 178.706 176.094 0.092 0.000 1.048 79 V CA 1.729 64.065 62.300 0.059 0.000 1.049 79 V CB -0.791 31.155 31.823 0.206 0.000 0.672 79 V HN 0.543 nan 8.190 nan 0.000 0.457 80 S N 0.235 116.002 115.700 0.111 0.000 2.365 80 S HA -0.249 4.221 4.470 -0.000 0.000 0.225 80 S C 2.131 176.784 174.600 0.087 0.000 1.039 80 S CA 1.921 60.197 58.200 0.127 0.000 1.033 80 S CB -0.335 62.932 63.200 0.112 0.000 0.887 80 S HN 0.624 nan 8.310 nan 0.000 0.447 81 A N 1.070 123.921 122.820 0.051 0.000 1.930 81 A HA 0.104 4.424 4.320 -0.000 0.000 0.217 81 A C 2.225 179.838 177.584 0.049 0.000 1.175 81 A CA 1.300 53.358 52.037 0.035 0.000 0.627 81 A CB -0.740 18.267 19.000 0.012 0.000 0.815 81 A HN 0.572 nan 8.150 nan 0.000 0.443 82 L N -0.565 120.699 121.223 0.069 0.000 2.042 82 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 82 L C 2.469 179.433 176.870 0.158 0.000 1.076 82 L CA 1.385 56.314 54.840 0.148 0.000 0.749 82 L CB -0.471 41.639 42.059 0.085 0.000 0.893 82 L HN 0.385 nan 8.230 nan 0.000 0.432 83 I N -0.494 120.120 120.570 0.073 0.000 2.252 83 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 83 I C 2.793 178.932 176.117 0.037 0.000 1.102 83 I CA 1.068 62.380 61.300 0.020 0.000 1.385 83 I CB -0.460 37.504 38.000 -0.060 0.000 1.064 83 I HN 0.206 nan 8.210 nan 0.000 0.414 84 A N 0.836 123.687 122.820 0.052 0.000 1.883 84 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 84 A C 2.518 180.090 177.584 -0.020 0.000 1.186 84 A CA 2.181 54.237 52.037 0.031 0.000 0.624 84 A CB -0.901 18.118 19.000 0.032 0.000 0.822 84 A HN 0.446 nan 8.150 nan 0.000 0.444 85 A N -1.978 120.805 122.820 -0.062 0.000 1.929 85 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 85 A C 1.981 179.361 177.584 -0.339 0.000 1.176 85 A CA 1.471 53.371 52.037 -0.229 0.000 0.628 85 A CB -0.601 18.194 19.000 -0.342 0.000 0.816 85 A HN 0.682 nan 8.150 nan 0.000 0.444 86 H N -0.900 118.160 119.070 -0.017 0.000 2.740 86 H HA 0.092 4.648 4.556 -0.000 0.000 0.265 86 H C -0.187 175.125 175.328 -0.026 0.000 0.978 86 H CA 0.325 56.361 56.048 -0.022 0.000 1.198 86 H CB 0.171 29.917 29.762 -0.026 0.000 1.467 86 H HN 0.480 nan 8.280 nan 0.000 0.511 87 N N 1.451 120.183 118.700 0.054 0.000 2.705 87 N HA -0.112 4.628 4.740 -0.000 0.000 0.255 87 N C -2.528 172.987 175.510 0.009 0.000 1.008 87 N CA 0.315 53.376 53.050 0.018 0.000 0.742 87 N CB -1.056 37.437 38.487 0.010 0.000 0.906 87 N HN 0.411 nan 8.380 nan 0.000 0.541 88 P HA 0.146 nan 4.420 nan 0.000 0.275 88 P C 0.581 177.850 177.300 -0.052 0.000 1.228 88 P CA -0.213 62.871 63.100 -0.026 0.000 0.786 88 P CB 0.988 32.660 31.700 -0.047 0.000 0.927 89 S N 0.517 116.202 115.700 -0.024 0.000 2.387 89 S HA 0.045 4.515 4.470 -0.000 0.000 0.226 89 S C 0.881 175.458 174.600 -0.037 0.000 1.026 89 S CA 0.580 58.778 58.200 -0.005 0.000 0.972 89 S CB -0.023 63.206 63.200 0.049 0.000 0.814 89 S HN 0.381 nan 8.310 nan 0.000 0.477 90 V N 1.582 121.465 119.914 -0.052 0.000 2.760 90 V HA 0.480 4.599 4.120 -0.000 0.000 0.309 90 V C -0.909 175.118 176.094 -0.111 0.000 1.077 90 V CA -0.785 61.454 62.300 -0.101 0.000 0.910 90 V CB 2.075 33.854 31.823 -0.073 0.000 1.008 90 V HN -0.038 nan 8.190 nan 0.000 0.424 91 V N 5.589 125.421 119.914 -0.136 0.000 2.409 91 V HA 0.509 4.629 4.120 -0.000 0.000 0.291 91 V C -0.373 175.669 176.094 -0.087 0.000 1.020 91 V CA -0.472 61.767 62.300 -0.102 0.000 0.848 91 V CB 1.660 33.420 31.823 -0.106 0.000 0.990 91 V HN 0.651 nan 8.190 nan 0.000 0.430 92 L N 6.074 127.253 121.223 -0.074 0.000 2.280 92 L HA 0.575 4.915 4.340 -0.000 0.000 0.287 92 L C -0.916 175.940 176.870 -0.024 0.000 1.023 92 L CA -0.485 54.310 54.840 -0.075 0.000 0.819 92 L CB 1.466 43.457 42.059 -0.113 0.000 1.212 92 L HN 0.387 nan 8.230 nan 0.000 0.420 93 L N 5.577 126.799 121.223 -0.002 0.000 2.330 93 L HA 0.663 5.003 4.340 -0.000 0.000 0.271 93 L C -2.218 174.670 176.870 0.029 0.000 1.013 93 L CA -1.937 52.926 54.840 0.037 0.000 0.816 93 L CB 1.420 43.504 42.059 0.041 0.000 1.287 93 L HN 0.304 nan 8.230 nan 0.000 0.435 94 P HA 0.080 nan 4.420 nan 0.000 0.279 94 P C -0.799 176.531 177.300 0.051 0.000 1.239 94 P CA -0.232 62.891 63.100 0.038 0.000 0.789 94 P CB 0.378 32.085 31.700 0.012 0.000 0.933 95 H N 1.718 120.776 119.070 -0.020 0.000 3.195 95 H HA 0.255 4.811 4.556 -0.000 0.000 0.241 95 H C 0.040 175.342 175.328 -0.043 0.000 1.823 95 H CA 0.210 56.240 56.048 -0.031 0.000 1.466 95 H CB -0.854 28.900 29.762 -0.013 0.000 1.819 95 H HN 0.269 nan 8.280 nan 0.000 0.575 96 S N 0.533 116.103 115.700 -0.217 0.000 2.689 96 S HA 0.263 4.733 4.470 -0.000 0.000 0.306 96 S C 1.233 175.658 174.600 -0.292 0.000 1.104 96 S CA -0.585 57.486 58.200 -0.215 0.000 0.973 96 S CB 1.426 64.529 63.200 -0.162 0.000 1.121 96 S HN 0.148 nan 8.310 nan 0.000 0.523 97 V N 1.299 121.065 119.914 -0.248 0.000 2.324 97 V HA -0.202 3.918 4.120 -0.000 0.000 0.250 97 V C 2.135 178.016 176.094 -0.354 0.000 1.060 97 V CA 2.450 64.605 62.300 -0.242 0.000 1.042 97 V CB -1.046 30.679 31.823 -0.163 0.000 0.650 97 V HN 0.867 nan 8.190 nan 0.000 0.450 98 D N 0.088 120.178 120.400 -0.517 0.000 2.092 98 D HA -0.144 4.496 4.640 -0.000 0.000 0.193 98 D C 2.462 178.237 176.300 -0.875 0.000 0.994 98 D CA 1.872 55.194 54.000 -1.130 0.000 0.828 98 D CB -0.437 39.690 40.800 -1.122 0.000 0.963 98 D HN 0.371 nan 8.370 nan 0.000 0.450 99 S N 0.189 115.647 115.700 -0.404 0.000 2.383 99 S HA -0.096 4.373 4.470 -0.000 0.000 0.229 99 S C 2.134 176.603 174.600 -0.219 0.000 1.030 99 S CA 0.418 58.485 58.200 -0.222 0.000 1.002 99 S CB -0.249 62.851 63.200 -0.167 0.000 0.829 99 S HN 0.273 nan 8.310 nan 0.000 0.467 100 L N 0.833 121.923 121.223 -0.221 0.000 2.129 100 L HA -0.143 4.197 4.340 -0.000 0.000 0.212 100 L C 2.668 179.527 176.870 -0.019 0.000 1.087 100 L CA 1.321 56.083 54.840 -0.129 0.000 0.757 100 L CB -1.276 40.689 42.059 -0.157 0.000 0.896 100 L HN 0.435 nan 8.230 nan 0.000 0.434 101 G N -0.830 107.988 108.800 0.029 0.000 2.498 101 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.219 101 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.219 101 G C 1.156 176.292 174.900 0.394 0.000 1.119 101 G CA 1.278 46.533 45.100 0.259 0.000 0.766 101 G HN 0.691 nan 8.290 nan 0.000 0.552 102 Y N -4.191 116.212 120.300 0.171 0.000 2.532 102 Y HA 0.602 5.152 4.550 -0.000 0.000 0.282 102 Y C 2.178 178.137 175.900 0.098 0.000 1.013 102 Y CA 0.318 58.515 58.100 0.161 0.000 1.159 102 Y CB -0.231 38.387 38.460 0.264 0.000 1.393 102 Y HN 0.063 nan 8.280 nan 0.000 0.580 103 A N 1.816 124.307 122.820 -0.549 0.000 1.892 103 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 103 A C 2.308 179.671 177.584 -0.369 0.000 1.188 103 A CA 2.941 54.690 52.037 -0.480 0.000 0.631 103 A CB -1.245 17.658 19.000 -0.163 0.000 0.822 103 A HN 0.737 nan 8.150 nan 0.000 0.447 104 S N -1.243 114.310 115.700 -0.246 0.000 2.522 104 S HA -0.032 4.438 4.470 -0.000 0.000 0.227 104 S C 1.927 176.348 174.600 -0.298 0.000 0.986 104 S CA 1.253 59.185 58.200 -0.447 0.000 0.929 104 S CB -0.329 62.839 63.200 -0.054 0.000 0.769 104 S HN 0.546 nan 8.310 nan 0.000 0.529 105 S N 1.384 117.002 115.700 -0.137 0.000 2.362 105 S HA 0.029 4.499 4.470 -0.000 0.000 0.221 105 S C 1.746 176.304 174.600 -0.071 0.000 1.032 105 S CA 0.845 59.010 58.200 -0.058 0.000 0.973 105 S CB -0.669 62.556 63.200 0.043 0.000 0.849 105 S HN 0.454 nan 8.310 nan 0.000 0.465 106 L N 2.162 123.366 121.223 -0.033 0.000 2.021 106 L HA -0.063 4.277 4.340 -0.000 0.000 0.215 106 L C 2.437 179.251 176.870 -0.093 0.000 1.074 106 L CA 2.394 57.243 54.840 0.015 0.000 0.760 106 L CB -1.094 41.029 42.059 0.107 0.000 0.889 106 L HN 0.377 nan 8.230 nan 0.000 0.433 107 A N -2.257 120.388 122.820 -0.292 0.000 2.066 107 A HA -0.074 4.246 4.320 -0.000 0.000 0.218 107 A C 2.320 179.750 177.584 -0.257 0.000 1.157 107 A CA 1.440 53.272 52.037 -0.343 0.000 0.670 107 A CB -0.582 17.861 19.000 -0.928 0.000 0.804 107 A HN 0.521 nan 8.150 nan 0.000 0.453 108 S N -0.164 115.403 115.700 -0.221 0.000 2.406 108 S HA -0.068 4.402 4.470 -0.000 0.000 0.228 108 S C 1.847 176.369 174.600 -0.130 0.000 1.020 108 S CA 1.176 59.292 58.200 -0.140 0.000 0.965 108 S CB -0.098 63.042 63.200 -0.100 0.000 0.798 108 S HN 0.616 nan 8.310 nan 0.000 0.488 109 K N 0.724 121.037 120.400 -0.146 0.000 2.167 109 K HA -0.011 4.309 4.320 -0.000 0.000 0.203 109 K C 1.902 178.383 176.600 -0.199 0.000 1.052 109 K CA 1.595 57.800 56.287 -0.136 0.000 0.956 109 K CB -0.089 32.350 32.500 -0.102 0.000 0.735 109 K HN 0.525 nan 8.250 nan 0.000 0.451 110 T N -4.220 110.128 114.554 -0.342 0.000 2.975 110 T HA 0.189 4.539 4.350 -0.000 0.000 0.257 110 T C 1.224 175.645 174.700 -0.465 0.000 1.003 110 T CA 0.293 62.074 62.100 -0.532 0.000 0.932 110 T CB 0.823 68.979 68.868 -1.187 0.000 1.087 110 T HN 0.223 nan 8.240 nan 0.000 0.512 111 G N 1.625 110.243 108.800 -0.304 0.000 2.249 111 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.273 111 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.273 111 G C -0.110 174.762 174.900 -0.046 0.000 1.036 111 G CA 0.153 45.174 45.100 -0.132 0.000 0.824 111 G HN 0.608 nan 8.290 nan 0.000 0.504 112 Y N 0.099 120.406 120.300 0.011 0.000 2.511 112 Y HA 0.400 4.950 4.550 -0.000 0.000 0.347 112 Y C 1.709 177.646 175.900 0.063 0.000 1.257 112 Y CA -0.177 57.935 58.100 0.020 0.000 1.469 112 Y CB -0.097 38.362 38.460 -0.002 0.000 1.353 112 Y HN 0.327 nan 8.280 nan 0.000 0.617 113 G N 0.754 109.689 108.800 0.226 0.000 2.414 113 G HA2 0.250 4.210 3.960 -0.000 0.000 0.236 113 G HA3 0.250 4.210 3.960 -0.000 0.000 0.236 113 G C -1.573 173.431 174.900 0.173 0.000 1.293 113 G CA -0.006 45.199 45.100 0.175 0.000 0.869 113 G HN 0.435 nan 8.290 nan 0.000 0.556 114 F N 1.386 121.390 119.950 0.090 0.000 2.604 114 F HA 0.641 5.168 4.527 -0.000 0.000 0.316 114 F C -0.409 175.501 175.800 0.182 0.000 1.136 114 F CA -0.816 57.218 58.000 0.056 0.000 0.989 114 F CB 1.730 40.772 39.000 0.069 0.000 1.258 114 F HN 0.843 nan 8.300 nan 0.000 0.451 115 A N 2.829 125.341 122.820 -0.513 0.000 2.574 115 A HA 0.782 5.102 4.320 -0.000 0.000 0.297 115 A C -0.952 176.241 177.584 -0.653 0.000 1.062 115 A CA -0.232 51.527 52.037 -0.464 0.000 0.686 115 A CB 1.527 20.510 19.000 -0.027 0.000 1.285 115 A HN 0.999 nan 8.150 nan 0.000 0.403 116 T N -1.669 112.560 114.554 -0.542 0.000 2.932 116 T HA 0.596 4.946 4.350 -0.000 0.000 0.289 116 T C -0.116 174.322 174.700 -0.438 0.000 1.039 116 T CA 0.358 62.190 62.100 -0.446 0.000 1.024 116 T CB 1.497 70.176 68.868 -0.316 0.000 1.090 116 T HN 1.319 nan 8.240 nan 0.000 0.496 117 D N 0.172 120.198 120.400 -0.623 0.000 2.689 117 D HA -0.149 4.491 4.640 -0.000 0.000 0.237 117 D C -0.417 175.774 176.300 -0.182 0.000 1.148 117 D CA 0.404 54.058 54.000 -0.577 0.000 0.656 117 D CB -1.386 38.974 40.800 -0.734 0.000 1.050 117 D HN 0.569 nan 8.370 nan 0.000 0.426 118 V N 1.722 121.555 119.914 -0.135 0.000 2.530 118 V HA 0.226 4.346 4.120 -0.000 0.000 0.282 118 V C 1.022 177.163 176.094 0.078 0.000 1.048 118 V CA 0.276 62.499 62.300 -0.128 0.000 0.997 118 V CB 0.959 32.724 31.823 -0.097 0.000 0.987 118 V HN 0.323 nan 8.190 nan 0.000 0.477 119 Y N 3.346 123.685 120.300 0.066 0.000 2.563 119 Y HA 0.670 5.220 4.550 -0.000 0.000 0.250 119 Y C -0.062 175.842 175.900 0.007 0.000 1.126 119 Y CA -0.917 57.210 58.100 0.046 0.000 1.231 119 Y CB -0.050 38.371 38.460 -0.064 0.000 1.288 119 Y HN 0.323 nan 8.280 nan 0.000 0.537 120 I N 1.181 121.761 120.570 0.016 0.000 2.619 120 I HA 0.623 4.793 4.170 -0.000 0.000 0.292 120 I C -1.457 174.729 176.117 0.115 0.000 1.100 120 I CA -1.406 59.958 61.300 0.106 0.000 1.043 120 I CB 2.805 40.813 38.000 0.014 0.000 1.239 120 I HN -0.151 nan 8.210 nan 0.000 0.420 121 V N 5.517 125.540 119.914 0.183 0.000 2.817 121 V HA 0.630 4.750 4.120 -0.000 0.000 0.303 121 V C -1.537 174.572 176.094 0.025 0.000 1.151 121 V CA 0.082 62.409 62.300 0.046 0.000 0.929 121 V CB 2.300 34.103 31.823 -0.033 0.000 1.030 121 V HN 0.990 nan 8.190 nan 0.000 0.427 122 E N 4.695 124.866 120.200 -0.047 0.000 2.423 122 E HA 0.481 4.831 4.350 -0.000 0.000 0.280 122 E C -2.058 174.468 176.600 -0.124 0.000 1.030 122 E CA -0.951 55.434 56.400 -0.025 0.000 0.812 122 E CB 1.703 31.425 29.700 0.036 0.000 1.313 122 E HN 0.486 nan 8.360 nan 0.000 0.456 123 Y N 0.835 121.154 120.300 0.030 0.000 2.313 123 Y HA 0.236 4.786 4.550 -0.000 0.000 0.332 123 Y C -0.003 175.912 175.900 0.025 0.000 1.071 123 Y CA -0.246 57.871 58.100 0.029 0.000 1.169 123 Y CB 1.841 40.312 38.460 0.020 0.000 1.192 123 Y HN 0.334 nan 8.280 nan 0.000 0.487 124 Q N 3.193 123.103 119.800 0.184 0.000 2.425 124 Q HA 0.397 4.737 4.340 -0.000 0.000 0.254 124 Q C 0.648 176.729 176.000 0.135 0.000 1.032 124 Q CA -0.042 55.834 55.803 0.120 0.000 0.798 124 Q CB 1.628 30.405 28.738 0.065 0.000 1.210 124 Q HN 1.027 nan 8.270 nan 0.000 0.491 125 G N 3.272 112.137 108.800 0.108 0.000 2.596 125 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.304 125 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.304 125 G C 0.149 175.107 174.900 0.096 0.000 1.189 125 G CA 0.364 45.510 45.100 0.076 0.000 0.986 125 G HN 0.679 nan 8.290 nan 0.000 0.548 126 D N 1.566 122.025 120.400 0.099 0.000 2.363 126 D HA 0.263 4.903 4.640 -0.000 0.000 0.214 126 D C 0.590 177.078 176.300 0.313 0.000 1.093 126 D CA 0.295 54.352 54.000 0.096 0.000 0.837 126 D CB 0.754 41.569 40.800 0.024 0.000 0.948 126 D HN 0.360 nan 8.370 nan 0.000 0.507 127 E N 1.223 121.606 120.200 0.304 0.000 2.115 127 E HA 0.212 4.562 4.350 -0.000 0.000 0.282 127 E C -0.812 175.880 176.600 0.154 0.000 0.987 127 E CA -0.673 55.865 56.400 0.229 0.000 0.797 127 E CB 0.789 30.558 29.700 0.115 0.000 1.086 127 E HN -0.083 nan 8.360 nan 0.000 0.397 128 L N 5.355 126.588 121.223 0.016 0.000 2.410 128 L HA 0.279 4.619 4.340 -0.000 0.000 0.273 128 L C -1.179 175.687 176.870 -0.007 0.000 1.144 128 L CA 0.053 54.719 54.840 -0.290 0.000 0.863 128 L CB 0.801 42.698 42.059 -0.270 0.000 1.140 128 L HN 0.385 nan 8.230 nan 0.000 0.463 129 V N 5.708 125.575 119.914 -0.078 0.000 2.443 129 V HA 0.769 4.889 4.120 -0.000 0.000 0.293 129 V C 0.007 176.078 176.094 -0.038 0.000 1.021 129 V CA -0.437 61.828 62.300 -0.058 0.000 0.848 129 V CB 1.137 32.923 31.823 -0.063 0.000 0.998 129 V HN 0.966 nan 8.190 nan 0.000 0.424 130 A N 3.505 126.314 122.820 -0.019 0.000 2.337 130 A HA 0.916 5.236 4.320 -0.000 0.000 0.329 130 A C -0.056 177.449 177.584 -0.131 0.000 1.146 130 A CA -0.505 51.518 52.037 -0.022 0.000 0.800 130 A CB 1.418 20.492 19.000 0.124 0.000 1.220 130 A HN 0.677 nan 8.150 nan 0.000 0.472 131 T N 2.037 116.474 114.554 -0.195 0.000 2.841 131 T HA 0.688 5.038 4.350 -0.000 0.000 0.283 131 T C -0.026 174.316 174.700 -0.596 0.000 1.000 131 T CA -0.595 61.317 62.100 -0.314 0.000 0.977 131 T CB 1.212 69.918 68.868 -0.271 0.000 0.979 131 T HN 0.914 nan 8.240 nan 0.000 0.446 132 R N 0.526 120.700 120.500 -0.543 0.000 2.885 132 R HA 0.851 5.191 4.340 -0.000 0.000 0.260 132 R C -0.094 176.062 176.300 -0.240 0.000 1.107 132 R CA -1.219 54.535 56.100 -0.578 0.000 0.978 132 R CB 0.700 30.819 30.300 -0.302 0.000 1.227 132 R HN 0.671 nan 8.270 nan 0.000 0.473 133 G N -0.883 107.957 108.800 0.068 0.000 2.504 133 G HA2 0.544 4.504 3.960 -0.000 0.000 0.288 133 G HA3 0.544 4.504 3.960 -0.000 0.000 0.288 133 G C -0.723 174.178 174.900 0.002 0.000 1.182 133 G CA -0.458 44.730 45.100 0.148 0.000 0.894 133 G HN 0.698 nan 8.290 nan 0.000 0.521 134 G N -2.094 106.711 108.800 0.009 0.000 2.619 134 G HA2 0.513 4.473 3.960 -0.000 0.000 0.296 134 G HA3 0.513 4.473 3.960 -0.000 0.000 0.296 134 G C -0.884 174.017 174.900 0.002 0.000 1.334 134 G CA -0.858 44.176 45.100 -0.110 0.000 0.934 134 G HN 0.770 nan 8.290 nan 0.000 0.476 135 Y N -0.159 120.148 120.300 0.012 0.000 3.027 135 Y HA -0.276 4.274 4.550 -0.000 0.000 0.195 135 Y C 1.233 177.141 175.900 0.013 0.000 1.381 135 Y CA 0.839 58.946 58.100 0.011 0.000 1.015 135 Y CB -1.133 37.332 38.460 0.009 0.000 1.329 135 Y HN 0.940 nan 8.280 nan 0.000 0.462 136 N N 0.645 119.400 118.700 0.092 0.000 2.740 136 N HA -0.264 4.476 4.740 -0.000 0.000 0.248 136 N C -0.032 175.513 175.510 0.059 0.000 1.062 136 N CA 1.660 54.748 53.050 0.064 0.000 0.704 136 N CB -0.456 38.072 38.487 0.068 0.000 0.968 136 N HN 0.583 nan 8.380 nan 0.000 0.547 137 Q N -2.733 117.103 119.800 0.059 0.000 2.494 137 Q HA -0.250 4.090 4.340 -0.000 0.000 0.272 137 Q C 0.433 176.471 176.000 0.063 0.000 1.145 137 Q CA 1.587 57.423 55.803 0.054 0.000 0.943 137 Q CB -1.845 26.898 28.738 0.008 0.000 1.338 137 Q HN 0.787 nan 8.270 nan 0.000 0.492 138 K N -0.162 120.297 120.400 0.099 0.000 2.323 138 K HA 0.136 4.456 4.320 -0.000 0.000 0.197 138 K C 1.158 177.816 176.600 0.098 0.000 1.043 138 K CA 1.136 57.478 56.287 0.092 0.000 0.997 138 K CB 0.653 33.211 32.500 0.097 0.000 0.807 138 K HN 0.309 nan 8.250 nan 0.000 0.497 139 V N -1.256 118.735 119.914 0.129 0.000 3.074 139 V HA 0.474 4.594 4.120 -0.000 0.000 0.314 139 V C -1.125 175.035 176.094 0.111 0.000 1.117 139 V CA -1.402 60.968 62.300 0.116 0.000 1.014 139 V CB 1.826 33.738 31.823 0.148 0.000 1.057 139 V HN -0.096 nan 8.190 nan 0.000 0.438 140 N N 0.945 119.699 118.700 0.089 0.000 2.479 140 N HA 0.660 5.400 4.740 -0.000 0.000 0.285 140 N C -0.815 174.700 175.510 0.008 0.000 1.075 140 N CA -0.287 52.803 53.050 0.066 0.000 0.967 140 N CB 1.703 40.228 38.487 0.063 0.000 1.137 140 N HN 0.698 nan 8.380 nan 0.000 0.472 141 V N 1.375 121.261 119.914 -0.047 0.000 2.378 141 V HA 0.281 4.401 4.120 -0.000 0.000 0.288 141 V C 0.169 176.187 176.094 -0.126 0.000 1.016 141 V CA -0.797 61.457 62.300 -0.077 0.000 0.840 141 V CB 1.296 33.063 31.823 -0.094 0.000 0.994 141 V HN 0.587 nan 8.190 nan 0.000 0.431 142 E N 4.257 124.390 120.200 -0.111 0.000 2.156 142 E HA 0.629 4.979 4.350 -0.000 0.000 0.279 142 E C -0.944 175.554 176.600 -0.170 0.000 0.965 142 E CA -0.480 55.839 56.400 -0.135 0.000 0.789 142 E CB 1.921 31.563 29.700 -0.097 0.000 1.098 142 E HN 0.652 nan 8.360 nan 0.000 0.397 143 V N 1.458 121.227 119.914 -0.242 0.000 2.864 143 V HA 0.665 4.785 4.120 -0.000 0.000 0.314 143 V C -0.824 174.936 176.094 -0.558 0.000 1.073 143 V CA -0.809 61.264 62.300 -0.379 0.000 0.956 143 V CB 1.863 33.427 31.823 -0.432 0.000 1.023 143 V HN 0.777 nan 8.190 nan 0.000 0.435 144 D N 1.715 121.729 120.400 -0.644 0.000 2.687 144 D HA 0.619 5.259 4.640 -0.000 0.000 0.264 144 D C -0.955 174.758 176.300 -0.978 0.000 1.091 144 D CA -0.962 52.594 54.000 -0.740 0.000 1.123 144 D CB 1.463 42.115 40.800 -0.247 0.000 1.407 144 D HN 0.457 nan 8.370 nan 0.000 0.591 145 F N -0.910 119.032 119.950 -0.014 0.000 2.646 145 F HA 0.339 4.866 4.527 0.000 0.000 0.336 145 F C -2.352 173.462 175.800 0.024 0.000 1.437 145 F CA -1.808 56.197 58.000 0.009 0.000 1.142 145 F CB 1.217 40.224 39.000 0.013 0.000 1.530 145 F HN -0.133 nan 8.300 nan 0.000 0.591 146 P HA 0.128 nan 4.420 nan 0.000 0.262 146 P C 1.001 178.362 177.300 0.102 0.000 1.199 146 P CA 1.018 64.167 63.100 0.082 0.000 0.763 146 P CB 0.742 32.463 31.700 0.036 0.000 0.790 147 G N 2.122 110.982 108.800 0.100 0.000 2.143 147 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.248 147 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.248 147 G C -0.002 174.960 174.900 0.103 0.000 0.991 147 G CA -0.217 44.935 45.100 0.087 0.000 0.689 147 G HN 0.517 nan 8.290 nan 0.000 0.522 148 K N 1.120 121.601 120.400 0.135 0.000 2.264 148 K HA 0.471 4.791 4.320 -0.000 0.000 0.277 148 K C 1.442 178.107 176.600 0.107 0.000 1.067 148 K CA 0.273 56.642 56.287 0.137 0.000 0.900 148 K CB 1.406 34.011 32.500 0.174 0.000 1.124 148 K HN 0.391 nan 8.250 nan 0.000 0.469 149 S N 0.678 116.436 115.700 0.096 0.000 2.522 149 S HA -0.002 4.468 4.470 -0.000 0.000 0.227 149 S C 0.577 175.196 174.600 0.032 0.000 0.986 149 S CA 0.274 58.515 58.200 0.068 0.000 0.929 149 S CB 0.095 63.334 63.200 0.065 0.000 0.769 149 S HN 0.417 nan 8.310 nan 0.000 0.529 150 T N 1.818 116.389 114.554 0.027 0.000 2.879 150 T HA 0.597 4.947 4.350 -0.000 0.000 0.290 150 T C -1.145 173.484 174.700 -0.119 0.000 0.993 150 T CA -0.535 61.499 62.100 -0.110 0.000 0.975 150 T CB 1.951 70.616 68.868 -0.338 0.000 0.981 150 T HN 0.025 nan 8.240 nan 0.000 0.439 151 V N 3.760 123.550 119.914 -0.208 0.000 2.448 151 V HA 0.488 4.608 4.120 -0.000 0.000 0.295 151 V C -0.211 175.718 176.094 -0.275 0.000 1.025 151 V CA -0.781 61.321 62.300 -0.330 0.000 0.859 151 V CB 1.890 33.320 31.823 -0.654 0.000 0.988 151 V HN 0.716 nan 8.190 nan 0.000 0.431 152 V N 6.826 126.654 119.914 -0.143 0.000 2.370 152 V HA 0.493 4.613 4.120 -0.000 0.000 0.279 152 V C -0.180 175.906 176.094 -0.014 0.000 1.029 152 V CA -0.350 61.945 62.300 -0.009 0.000 0.870 152 V CB 1.352 33.291 31.823 0.193 0.000 0.984 152 V HN 0.617 nan 8.190 nan 0.000 0.451 153 L N 4.698 125.863 121.223 -0.097 0.000 2.346 153 L HA 0.633 4.973 4.340 -0.000 0.000 0.276 153 L C 0.387 177.209 176.870 -0.081 0.000 1.006 153 L CA -0.512 54.237 54.840 -0.153 0.000 0.817 153 L CB 2.439 44.389 42.059 -0.182 0.000 1.272 153 L HN 0.725 nan 8.230 nan 0.000 0.421 154 T N 0.326 114.819 114.554 -0.102 0.000 2.875 154 T HA 0.626 4.976 4.350 -0.000 0.000 0.284 154 T C -0.276 174.407 174.700 -0.028 0.000 0.995 154 T CA -0.670 61.427 62.100 -0.005 0.000 1.060 154 T CB 1.400 70.355 68.868 0.146 0.000 0.967 154 T HN 0.211 nan 8.240 nan 0.000 0.476 155 I N 2.377 122.968 120.570 0.035 0.000 2.404 155 I HA 0.388 4.558 4.170 -0.000 0.000 0.293 155 I C 0.634 176.841 176.117 0.150 0.000 0.992 155 I CA -1.014 60.326 61.300 0.066 0.000 1.149 155 I CB 1.639 39.643 38.000 0.006 0.000 1.315 155 I HN 0.846 nan 8.210 nan 0.000 0.446 156 R N 7.424 128.033 120.500 0.182 0.000 2.458 156 R HA 0.164 4.504 4.340 -0.000 0.000 0.303 156 R C -2.313 174.090 176.300 0.171 0.000 1.013 156 R CA -0.801 55.403 56.100 0.172 0.000 1.026 156 R CB 0.300 30.706 30.300 0.177 0.000 0.948 156 R HN 0.276 nan 8.270 nan 0.000 0.417 157 P HA 0.012 nan 4.420 nan 0.000 0.269 157 P C -0.563 176.769 177.300 0.054 0.000 1.215 157 P CA 0.180 63.332 63.100 0.086 0.000 0.780 157 P CB 0.829 32.558 31.700 0.047 0.000 0.898 158 S N -1.063 114.664 115.700 0.044 0.000 3.593 158 S HA -0.112 4.358 4.470 -0.000 0.000 0.301 158 S C 0.808 175.392 174.600 -0.026 0.000 1.209 158 S CA 0.820 59.023 58.200 0.005 0.000 0.878 158 S CB -1.940 61.250 63.200 -0.017 0.000 1.000 158 S HN 0.351 nan 8.310 nan 0.000 0.578 159 V N -1.623 118.278 119.914 -0.020 0.000 2.911 159 V HA 0.347 4.467 4.120 -0.000 0.000 0.237 159 V C 0.502 176.413 176.094 -0.306 0.000 1.156 159 V CA 0.826 63.012 62.300 -0.191 0.000 1.180 159 V CB 0.067 31.735 31.823 -0.258 0.000 0.932 159 V HN 0.460 nan 8.190 nan 0.000 0.483 160 F N 1.516 121.475 119.950 0.015 0.000 2.404 160 F HA 0.614 5.141 4.527 -0.000 0.000 0.339 160 F C 0.644 176.449 175.800 0.007 0.000 1.105 160 F CA -0.647 57.361 58.000 0.013 0.000 1.087 160 F CB 0.628 39.636 39.000 0.013 0.000 1.143 160 F HN -0.048 nan 8.300 nan 0.000 0.491 161 K N 4.236 124.730 120.400 0.157 0.000 2.249 161 K HA 0.463 4.783 4.320 -0.000 0.000 0.280 161 K C -2.765 173.892 176.600 0.095 0.000 1.033 161 K CA -1.888 54.454 56.287 0.091 0.000 0.946 161 K CB -0.674 31.859 32.500 0.055 0.000 1.005 161 K HN 0.423 nan 8.250 nan 0.000 0.469 162 P HA 0.196 nan 4.420 nan 0.000 0.272 162 P C -0.544 176.780 177.300 0.039 0.000 1.223 162 P CA -0.716 62.413 63.100 0.048 0.000 0.784 162 P CB 0.428 32.149 31.700 0.034 0.000 0.923 163 L N 0.713 121.955 121.223 0.032 0.000 2.453 163 L HA 0.351 4.691 4.340 -0.000 0.000 0.261 163 L C 1.272 178.154 176.870 0.020 0.000 1.179 163 L CA -0.186 54.670 54.840 0.026 0.000 0.813 163 L CB -0.918 41.153 42.059 0.021 0.000 1.110 163 L HN 0.533 nan 8.230 nan 0.000 0.466 164 E N 0.062 120.272 120.200 0.018 0.000 2.231 164 E HA 0.604 4.954 4.350 -0.000 0.000 0.277 164 E C 0.341 176.949 176.600 0.013 0.000 0.999 164 E CA -0.236 56.172 56.400 0.015 0.000 0.827 164 E CB 1.107 30.815 29.700 0.013 0.000 1.101 164 E HN 1.130 nan 8.360 nan 0.000 0.393 165 G N -0.625 108.182 108.800 0.012 0.000 2.710 165 G HA2 0.434 4.394 3.960 -0.000 0.000 0.668 165 G HA3 0.434 4.394 3.960 -0.000 0.000 0.668 165 G C 0.462 175.368 174.900 0.011 0.000 1.320 165 G CA -0.162 44.944 45.100 0.011 0.000 0.860 165 G HN 1.911 nan 8.290 nan 0.000 0.538 166 A N -0.635 122.191 122.820 0.010 0.000 2.259 166 A HA 1.004 5.324 4.320 -0.000 0.000 0.278 166 A C 1.026 178.615 177.584 0.008 0.000 1.107 166 A CA 0.984 53.027 52.037 0.010 0.000 0.828 166 A CB 1.014 nan 19.000 nan 0.000 1.111 166 A HN 2.579 nan 8.150 nan 0.000 0.498 167 G N -1.674 107.130 108.800 0.008 0.000 2.725 167 G HA2 0.533 4.493 3.960 -0.000 0.000 0.288 167 G HA3 0.533 4.493 3.960 -0.000 0.000 0.288 167 G C -0.611 174.292 174.900 0.005 0.000 1.399 167 G CA 0.283 45.387 45.100 0.006 0.000 0.859 167 G HN 1.507 nan 8.290 nan 0.000 0.479 168 S N 0.866 116.568 115.700 0.004 0.000 2.204 168 S HA 0.482 4.952 4.470 -0.000 0.000 0.178 168 S C -2.384 172.218 174.600 0.003 0.000 1.493 168 S CA -0.907 57.295 58.200 0.003 0.000 1.266 168 S CB 0.982 64.183 63.200 0.003 0.000 1.232 168 S HN 0.581 nan 8.310 nan 0.000 0.406 169 P HA 0.254 nan 4.420 nan 0.000 0.274 169 P C -0.179 177.123 177.300 0.003 0.000 1.231 169 P CA -0.353 62.747 63.100 0.001 0.000 0.790 169 P CB 0.799 32.498 31.700 -0.001 0.000 0.951 170 V N 2.560 122.476 119.914 0.004 0.000 2.479 170 V HA 0.018 4.138 4.120 -0.000 0.000 0.281 170 V C 0.677 176.777 176.094 0.010 0.000 1.031 170 V CA -0.023 62.282 62.300 0.009 0.000 1.038 170 V CB 0.684 32.515 31.823 0.013 0.000 0.981 170 V HN 0.242 nan 8.190 nan 0.000 0.478 171 V N 5.620 125.540 119.914 0.010 0.000 2.427 171 V HA 0.632 4.752 4.120 -0.000 0.000 0.286 171 V C 0.260 176.363 176.094 0.015 0.000 1.034 171 V CA -0.162 62.144 62.300 0.010 0.000 0.893 171 V CB 1.741 33.569 31.823 0.008 0.000 0.982 171 V HN 1.037 nan 8.190 nan 0.000 0.452 172 S N 3.460 119.172 115.700 0.020 0.000 2.599 172 S HA 0.694 5.164 4.470 -0.000 0.000 0.287 172 S C -0.971 173.642 174.600 0.021 0.000 1.105 172 S CA -1.031 57.184 58.200 0.024 0.000 0.899 172 S CB 1.895 65.120 63.200 0.041 0.000 1.100 172 S HN 0.632 nan 8.310 nan 0.000 0.482 173 N N 0.066 118.776 118.700 0.017 0.000 2.342 173 N HA 0.678 5.418 4.740 -0.000 0.000 0.293 173 N C -0.892 174.625 175.510 0.012 0.000 1.026 173 N CA -0.671 52.386 53.050 0.012 0.000 0.857 173 N CB 2.036 40.527 38.487 0.006 0.000 1.256 173 N HN 0.781 nan 8.380 nan 0.000 0.484 174 V N -1.392 118.528 119.914 0.010 0.000 2.914 174 V HA 0.644 4.764 4.120 -0.000 0.000 0.314 174 V C -0.846 175.247 176.094 -0.003 0.000 1.084 174 V CA -0.958 61.345 62.300 0.005 0.000 0.963 174 V CB 2.139 33.969 31.823 0.012 0.000 1.025 174 V HN 0.412 nan 8.190 nan 0.000 0.432 175 D N 2.275 122.672 120.400 -0.006 0.000 2.255 175 D HA 0.619 5.259 4.640 -0.000 0.000 0.249 175 D C 0.503 176.792 176.300 -0.018 0.000 1.078 175 D CA 0.382 54.376 54.000 -0.011 0.000 0.896 175 D CB 1.886 42.681 40.800 -0.009 0.000 1.194 175 D HN 1.112 nan 8.370 nan 0.000 0.429 176 A N 2.827 125.632 122.820 -0.026 0.000 2.406 176 A HA 0.384 4.704 4.320 -0.000 0.000 0.243 176 A C -2.050 175.519 177.584 -0.026 0.000 1.082 176 A CA -0.832 51.183 52.037 -0.037 0.000 0.786 176 A CB -0.478 18.491 19.000 -0.053 0.000 1.029 176 A HN 0.350 nan 8.150 nan 0.000 0.495 177 P HA 0.095 nan 4.420 nan 0.000 0.267 177 P C -0.392 176.897 177.300 -0.018 0.000 1.200 177 P CA 0.139 63.229 63.100 -0.018 0.000 0.772 177 P CB 0.392 32.083 31.700 -0.014 0.000 0.855 178 S N 1.293 116.984 115.700 -0.014 0.000 2.498 178 S HA 0.218 4.688 4.470 -0.000 0.000 0.314 178 S C 0.017 174.609 174.600 -0.014 0.000 1.141 178 S CA -0.273 57.919 58.200 -0.014 0.000 1.087 178 S CB -0.484 62.709 63.200 -0.011 0.000 1.178 178 S HN 0.285 nan 8.310 nan 0.000 0.533 179 V N 3.486 123.389 119.914 -0.018 0.000 2.487 179 V HA 0.670 4.790 4.120 -0.000 0.000 0.298 179 V C -0.001 176.080 176.094 -0.021 0.000 1.028 179 V CA -0.563 61.725 62.300 -0.019 0.000 0.860 179 V CB 1.403 33.213 31.823 -0.022 0.000 0.991 179 V HN 0.797 nan 8.190 nan 0.000 0.427 180 Q N 3.930 123.718 119.800 -0.020 0.000 2.323 180 Q HA 0.526 4.866 4.340 -0.000 0.000 0.257 180 Q C 0.385 176.369 176.000 -0.028 0.000 1.022 180 Q CA 0.583 56.373 55.803 -0.022 0.000 0.919 180 Q CB 0.975 29.702 28.738 -0.018 0.000 1.220 180 Q HN 1.155 nan 8.270 nan 0.000 0.427 181 S N 1.487 117.165 115.700 -0.036 0.000 2.572 181 S HA 0.156 4.626 4.470 -0.000 0.000 0.279 181 S C 0.685 175.261 174.600 -0.040 0.000 1.341 181 S CA -0.185 57.986 58.200 -0.048 0.000 1.043 181 S CB 0.439 63.598 63.200 -0.069 0.000 0.887 181 S HN 0.756 nan 8.310 nan 0.000 0.516 182 R N 1.539 122.016 120.500 -0.039 0.000 2.320 182 R HA 0.161 4.501 4.340 -0.000 0.000 0.211 182 R C 0.070 176.349 176.300 -0.035 0.000 0.931 182 R CA 0.105 56.186 56.100 -0.031 0.000 1.071 182 R CB 0.109 30.396 30.300 -0.022 0.000 1.025 182 R HN 0.680 nan 8.270 nan 0.000 0.495 183 S N -0.991 114.679 115.700 -0.049 0.000 2.618 183 S HA 0.454 4.923 4.470 -0.000 0.000 0.277 183 S C -1.261 173.302 174.600 -0.062 0.000 1.138 183 S CA -1.065 57.104 58.200 -0.052 0.000 0.844 183 S CB 2.459 65.626 63.200 -0.055 0.000 1.127 183 S HN -0.037 nan 8.310 nan 0.000 0.474 184 Q N 1.134 120.900 119.800 -0.057 0.000 2.323 184 Q HA 0.517 4.857 4.340 -0.000 0.000 0.271 184 Q C -1.628 174.329 176.000 -0.072 0.000 1.048 184 Q CA -0.343 55.424 55.803 -0.061 0.000 0.792 184 Q CB 1.330 30.040 28.738 -0.046 0.000 1.280 184 Q HN 0.710 nan 8.270 nan 0.000 0.441 185 N N 3.428 122.074 118.700 -0.089 0.000 2.513 185 N HA 0.233 4.972 4.740 -0.000 0.000 0.268 185 N C -0.378 175.058 175.510 -0.123 0.000 1.180 185 N CA -0.016 52.961 53.050 -0.121 0.000 0.948 185 N CB 0.802 39.203 38.487 -0.143 0.000 1.083 185 N HN 0.527 nan 8.380 nan 0.000 0.455 186 K N 0.589 120.901 120.400 -0.147 0.000 1.932 186 K HA 0.347 4.667 4.320 -0.000 0.000 0.262 186 K C -0.485 176.004 176.600 -0.185 0.000 0.987 186 K CA -0.528 55.685 56.287 -0.125 0.000 1.217 186 K CB -0.006 32.447 32.500 -0.079 0.000 2.659 186 K HN 0.366 nan 8.250 nan 0.000 0.982 187 D N 1.093 121.419 120.400 -0.122 0.000 2.399 187 D HA 0.079 4.719 4.640 -0.000 0.000 0.241 187 D C -0.128 176.073 176.300 -0.165 0.000 1.133 187 D CA 0.494 54.433 54.000 -0.102 0.000 0.890 187 D CB 0.104 40.892 40.800 -0.019 0.000 1.201 187 D HN 0.146 nan 8.370 nan 0.000 0.432 188 Y N -0.038 120.271 120.300 0.015 0.000 2.379 188 Y HA 0.297 4.847 4.550 -0.000 0.000 0.337 188 Y C 0.672 176.578 175.900 0.010 0.000 1.238 188 Y CA -0.224 57.883 58.100 0.012 0.000 1.405 188 Y CB 0.826 39.295 38.460 0.016 0.000 1.310 188 Y HN -0.036 nan 8.280 nan 0.000 0.569 189 V N 2.123 122.148 119.914 0.185 0.000 2.760 189 V HA 0.272 4.392 4.120 -0.000 0.000 0.309 189 V C -0.979 175.162 176.094 0.077 0.000 1.077 189 V CA -1.153 61.205 62.300 0.098 0.000 0.910 189 V CB 1.962 33.820 31.823 0.059 0.000 1.008 189 V HN 0.667 nan 8.190 nan 0.000 0.424 190 E N 2.356 122.588 120.200 0.053 0.000 2.114 190 E HA 0.549 4.899 4.350 -0.000 0.000 0.266 190 E C -0.387 176.230 176.600 0.028 0.000 0.896 190 E CA -0.476 55.945 56.400 0.035 0.000 0.750 190 E CB 1.672 31.388 29.700 0.027 0.000 1.121 190 E HN 0.712 nan 8.360 nan 0.000 0.413 191 V N 2.050 121.978 119.914 0.024 0.000 3.051 191 V HA 0.574 4.694 4.120 -0.000 0.000 0.306 191 V C 1.104 177.209 176.094 0.018 0.000 1.083 191 V CA -0.197 62.116 62.300 0.020 0.000 1.104 191 V CB 0.902 32.735 31.823 0.016 0.000 1.027 191 V HN 0.651 nan 8.190 nan 0.000 0.483 192 G N 0.988 109.799 108.800 0.018 0.000 2.593 192 G HA2 0.513 4.473 3.960 -0.000 0.000 0.279 192 G HA3 0.513 4.473 3.960 -0.000 0.000 0.279 192 G C 0.470 175.381 174.900 0.019 0.000 1.329 192 G CA 0.088 45.199 45.100 0.018 0.000 1.036 192 G HN 2.413 nan 8.290 nan 0.000 0.555 193 G N -2.858 105.955 108.800 0.021 0.000 2.592 193 G HA2 0.488 4.448 3.960 -0.000 0.000 0.685 193 G HA3 0.488 4.448 3.960 -0.000 0.000 0.685 193 G C 0.139 175.052 174.900 0.022 0.000 1.278 193 G CA -0.031 45.083 45.100 0.023 0.000 0.822 193 G HN 1.629 nan 8.290 nan 0.000 0.652 194 G N -0.231 108.583 108.800 0.024 0.000 2.554 194 G HA2 0.428 4.388 3.960 -0.000 0.000 0.238 194 G HA3 0.428 4.388 3.960 -0.000 0.000 0.238 194 G C 0.282 175.194 174.900 0.020 0.000 1.259 194 G CA 0.280 45.394 45.100 0.022 0.000 0.843 194 G HN 1.030 nan 8.290 nan 0.000 0.582 195 N N 0.444 119.155 118.700 0.018 0.000 2.673 195 N HA 0.066 4.806 4.740 -0.000 0.000 0.265 195 N C 0.406 175.925 175.510 0.015 0.000 1.709 195 N CA -0.447 52.612 53.050 0.016 0.000 0.792 195 N CB 0.837 39.333 38.487 0.015 0.000 1.286 195 N HN 0.550 nan 8.380 nan 0.000 0.506 196 D N -0.325 120.084 120.400 0.015 0.000 2.348 196 D HA 0.095 4.735 4.640 -0.000 0.000 0.211 196 D C 0.337 176.644 176.300 0.013 0.000 0.998 196 D CA 0.523 54.531 54.000 0.013 0.000 0.873 196 D CB 0.895 41.702 40.800 0.013 0.000 0.925 196 D HN 0.361 nan 8.370 nan 0.000 0.524 197 I N 0.542 121.120 120.570 0.014 0.000 2.610 197 I HA 0.111 4.280 4.170 -0.000 0.000 0.289 197 I C -1.239 174.888 176.117 0.017 0.000 1.163 197 I CA -0.952 60.357 61.300 0.015 0.000 1.044 197 I CB 2.563 40.570 38.000 0.012 0.000 1.251 197 I HN -0.279 nan 8.210 nan 0.000 0.424 198 D N 6.846 127.257 120.400 0.018 0.000 2.411 198 D HA 0.237 4.877 4.640 -0.000 0.000 0.225 198 D C 1.044 177.360 176.300 0.026 0.000 1.156 198 D CA -0.367 53.645 54.000 0.019 0.000 0.874 198 D CB 0.991 41.801 40.800 0.017 0.000 1.034 198 D HN 0.574 nan 8.370 nan 0.000 0.502 199 I N 1.297 121.884 120.570 0.029 0.000 3.176 199 I HA -0.080 4.090 4.170 -0.000 0.000 0.275 199 I C 1.547 177.696 176.117 0.053 0.000 1.298 199 I CA 0.816 62.141 61.300 0.042 0.000 1.445 199 I CB -0.436 37.591 38.000 0.046 0.000 1.075 199 I HN 0.236 nan 8.210 nan 0.000 0.482 200 T N -1.829 112.748 114.554 0.039 0.000 3.085 200 T HA -0.041 4.309 4.350 -0.000 0.000 0.263 200 T C 1.629 176.355 174.700 0.043 0.000 1.127 200 T CA 1.194 63.316 62.100 0.038 0.000 1.103 200 T CB -0.792 68.084 68.868 0.014 0.000 0.921 200 T HN 0.608 nan 8.240 nan 0.000 0.510 201 T N -0.149 114.431 114.554 0.042 0.000 3.040 201 T HA 0.355 4.705 4.350 -0.000 0.000 0.250 201 T C 0.571 175.305 174.700 0.056 0.000 1.058 201 T CA 0.021 62.146 62.100 0.043 0.000 0.988 201 T CB -0.427 68.460 68.868 0.032 0.000 0.993 201 T HN 0.462 nan 8.240 nan 0.000 0.519 202 V N 0.855 120.810 119.914 0.068 0.000 2.617 202 V HA 0.603 4.723 4.120 -0.000 0.000 0.298 202 V C 0.711 176.870 176.094 0.110 0.000 1.048 202 V CA -0.596 61.751 62.300 0.078 0.000 0.964 202 V CB 1.623 33.483 31.823 0.062 0.000 1.004 202 V HN 0.270 nan 8.190 nan 0.000 0.466 203 D N 2.141 122.618 120.400 0.127 0.000 2.366 203 D HA 0.100 4.740 4.640 -0.000 0.000 0.205 203 D C 0.179 176.623 176.300 0.241 0.000 1.022 203 D CA 0.333 54.424 54.000 0.151 0.000 0.868 203 D CB 0.272 41.141 40.800 0.114 0.000 0.953 203 D HN 0.580 nan 8.370 nan 0.000 0.514 204 F N 0.697 120.672 119.950 0.041 0.000 2.612 204 F HA 0.477 5.004 4.527 -0.000 0.000 0.332 204 F C -1.573 174.232 175.800 0.008 0.000 1.167 204 F CA -1.236 56.781 58.000 0.028 0.000 0.970 204 F CB 1.143 40.153 39.000 0.016 0.000 1.234 204 F HN -0.337 nan 8.300 nan 0.000 0.453 205 I N 6.753 127.379 120.570 0.094 0.000 2.509 205 I HA 0.397 4.567 4.170 -0.000 0.000 0.293 205 I C -0.710 175.196 176.117 -0.352 0.000 1.020 205 I CA -0.816 60.368 61.300 -0.193 0.000 1.088 205 I CB 2.347 40.298 38.000 -0.082 0.000 1.267 205 I HN 0.589 nan 8.210 nan 0.000 0.430 206 M N 4.848 124.206 119.600 -0.403 0.000 2.205 206 M HA 0.358 4.838 4.480 -0.000 0.000 0.344 206 M C -0.370 175.753 176.300 -0.295 0.000 1.085 206 M CA -0.181 54.931 55.300 -0.313 0.000 1.001 206 M CB 1.859 34.335 32.600 -0.208 0.000 1.626 206 M HN 0.474 nan 8.290 nan 0.000 0.442 207 S N 4.442 119.923 115.700 -0.365 0.000 2.500 207 S HA 0.825 5.295 4.470 -0.000 0.000 0.301 207 S C -0.819 173.660 174.600 -0.202 0.000 1.092 207 S CA -0.851 57.191 58.200 -0.265 0.000 1.030 207 S CB 0.823 63.836 63.200 -0.310 0.000 1.031 207 S HN 0.645 nan 8.310 nan 0.000 0.483 208 I N 1.759 122.227 120.570 -0.170 0.000 2.603 208 I HA 0.979 5.149 4.170 -0.000 0.000 0.300 208 I C 0.370 176.380 176.117 -0.179 0.000 1.017 208 I CA -0.875 60.270 61.300 -0.257 0.000 1.098 208 I CB 1.754 39.538 38.000 -0.360 0.000 1.279 208 I HN 0.661 nan 8.210 nan 0.000 0.437 209 G N 3.561 112.234 108.800 -0.212 0.000 3.211 209 G HA2 0.348 4.308 3.960 -0.000 0.000 0.262 209 G HA3 0.348 4.308 3.960 -0.000 0.000 0.262 209 G C 0.128 174.963 174.900 -0.107 0.000 1.352 209 G CA -0.924 44.078 45.100 -0.164 0.000 1.004 209 G HN 0.756 nan 8.290 nan 0.000 0.559 210 R N -0.739 119.709 120.500 -0.088 0.000 2.193 210 R HA -0.057 4.283 4.340 -0.000 0.000 0.229 210 R C 2.321 178.631 176.300 0.016 0.000 1.110 210 R CA 1.427 57.509 56.100 -0.030 0.000 0.988 210 R CB -0.627 29.644 30.300 -0.049 0.000 0.871 210 R HN 0.557 nan 8.270 nan 0.000 0.458 211 G N 1.434 110.211 108.800 -0.040 0.000 2.527 211 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.219 211 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.219 211 G C 1.346 176.256 174.900 0.018 0.000 1.117 211 G CA 0.841 45.925 45.100 -0.026 0.000 0.759 211 G HN 0.560 nan 8.290 nan 0.000 0.556 212 I N -2.536 118.041 120.570 0.011 0.000 2.830 212 I HA 0.268 4.438 4.170 -0.000 0.000 0.263 212 I C 1.968 178.324 176.117 0.399 0.000 1.230 212 I CA 0.946 62.344 61.300 0.162 0.000 1.480 212 I CB -0.064 37.946 38.000 0.017 0.000 1.095 212 I HN 0.248 nan 8.210 nan 0.000 0.455 213 G N 1.077 110.063 108.800 0.311 0.000 5.155 213 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.239 213 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.239 213 G C -0.015 175.041 174.900 0.261 0.000 1.409 213 G CA 0.554 45.814 45.100 0.267 0.000 0.927 213 G HN 0.542 nan 8.290 nan 0.000 0.710 214 E N 0.070 120.316 120.200 0.078 0.000 2.277 214 E HA 0.604 4.954 4.350 -0.000 0.000 0.266 214 E C 0.642 176.856 176.600 -0.643 0.000 0.901 214 E CA -0.136 56.155 56.400 -0.182 0.000 0.782 214 E CB 2.008 31.627 29.700 -0.135 0.000 1.228 214 E HN 0.440 nan 8.360 nan 0.000 0.424 215 E N 0.718 120.123 120.200 -1.324 0.000 2.160 215 E HA -0.207 4.143 4.350 -0.000 0.000 0.195 215 E C 1.113 177.363 176.600 -0.584 0.000 0.991 215 E CA 1.800 57.311 56.400 -1.481 0.000 0.810 215 E CB 0.112 28.826 29.700 -1.644 0.000 0.742 215 E HN 0.721 nan 8.360 nan 0.000 0.466 216 T N -0.614 113.712 114.554 -0.380 0.000 2.897 216 T HA -0.130 4.220 4.350 -0.000 0.000 0.271 216 T C 1.377 176.013 174.700 -0.106 0.000 1.084 216 T CA 1.181 63.162 62.100 -0.198 0.000 1.123 216 T CB -0.262 68.516 68.868 -0.150 0.000 0.865 216 T HN 0.080 nan 8.240 nan 0.000 0.496 217 N N 0.705 119.364 118.700 -0.068 0.000 2.467 217 N HA 0.135 4.875 4.740 -0.000 0.000 0.184 217 N C 1.670 177.337 175.510 0.260 0.000 1.106 217 N CA 0.165 53.292 53.050 0.129 0.000 0.892 217 N CB -0.048 38.602 38.487 0.270 0.000 0.969 217 N HN 0.325 nan 8.380 nan 0.000 0.454 218 V N 1.046 121.025 119.914 0.108 0.000 2.358 218 V HA -0.201 3.919 4.120 -0.000 0.000 0.246 218 V C 2.434 178.638 176.094 0.183 0.000 1.047 218 V CA 1.566 63.964 62.300 0.163 0.000 1.035 218 V CB -0.379 31.483 31.823 0.065 0.000 0.658 218 V HN 0.234 nan 8.190 nan 0.000 0.452 219 E N 1.232 121.483 120.200 0.084 0.000 2.085 219 E HA -0.293 4.057 4.350 -0.000 0.000 0.194 219 E C 2.296 178.918 176.600 0.037 0.000 0.994 219 E CA 2.085 58.512 56.400 0.045 0.000 0.801 219 E CB -0.414 29.287 29.700 0.002 0.000 0.743 219 E HN 0.807 nan 8.360 nan 0.000 0.453 220 Q N -0.946 118.867 119.800 0.023 0.000 2.170 220 Q HA -0.173 4.167 4.340 -0.000 0.000 0.203 220 Q C 1.929 177.797 176.000 -0.221 0.000 0.976 220 Q CA 1.534 57.268 55.803 -0.115 0.000 0.858 220 Q CB -0.560 28.068 28.738 -0.183 0.000 0.907 220 Q HN 0.370 nan 8.270 nan 0.000 0.433 221 F N 1.205 121.163 119.950 0.014 0.000 2.293 221 F HA 0.086 4.613 4.527 -0.000 0.000 0.297 221 F C 2.701 178.482 175.800 -0.033 0.000 1.089 221 F CA 0.916 58.909 58.000 -0.013 0.000 1.377 221 F CB -0.140 38.852 39.000 -0.012 0.000 1.051 221 F HN 0.023 nan 8.300 nan 0.000 0.511 222 R N 0.957 121.535 120.500 0.129 0.000 2.081 222 R HA -0.172 4.168 4.340 -0.000 0.000 0.235 222 R C 1.882 178.184 176.300 0.003 0.000 1.131 222 R CA 1.903 58.034 56.100 0.052 0.000 0.960 222 R CB -0.251 30.076 30.300 0.046 0.000 0.856 222 R HN 0.306 nan 8.270 nan 0.000 0.436 223 E N 0.367 120.558 120.200 -0.016 0.000 2.072 223 E HA -0.202 4.148 4.350 -0.000 0.000 0.191 223 E C 1.983 178.552 176.600 -0.051 0.000 0.985 223 E CA 1.169 57.546 56.400 -0.038 0.000 0.801 223 E CB -0.145 29.524 29.700 -0.051 0.000 0.750 223 E HN 0.208 nan 8.360 nan 0.000 0.452 224 L N 1.141 122.318 121.223 -0.076 0.000 2.012 224 L HA -0.163 4.176 4.340 -0.000 0.000 0.210 224 L C 2.207 179.043 176.870 -0.057 0.000 1.073 224 L CA 2.131 56.926 54.840 -0.075 0.000 0.748 224 L CB -0.653 41.336 42.059 -0.116 0.000 0.891 224 L HN 0.047 nan 8.230 nan 0.000 0.431 225 A N -0.713 122.072 122.820 -0.059 0.000 1.883 225 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 225 A C 2.018 179.539 177.584 -0.104 0.000 1.186 225 A CA 1.965 53.930 52.037 -0.119 0.000 0.624 225 A CB -0.976 17.960 19.000 -0.107 0.000 0.822 225 A HN 0.549 nan 8.150 nan 0.000 0.444 226 D N -0.523 119.842 120.400 -0.059 0.000 2.092 226 D HA -0.056 4.584 4.640 -0.000 0.000 0.193 226 D C 2.368 178.653 176.300 -0.025 0.000 0.994 226 D CA 2.126 56.103 54.000 -0.038 0.000 0.828 226 D CB -0.627 40.158 40.800 -0.025 0.000 0.963 226 D HN 0.614 nan 8.370 nan 0.000 0.450 227 E N 0.752 120.939 120.200 -0.023 0.000 2.085 227 E HA -0.096 4.254 4.350 -0.000 0.000 0.194 227 E C 2.073 178.683 176.600 0.017 0.000 0.994 227 E CA 1.816 58.212 56.400 -0.007 0.000 0.801 227 E CB -0.923 28.768 29.700 -0.014 0.000 0.743 227 E HN 0.348 nan 8.360 nan 0.000 0.453 228 A N -0.931 121.900 122.820 0.018 0.000 2.066 228 A HA 0.418 4.738 4.320 -0.000 0.000 0.218 228 A C 2.395 180.070 177.584 0.151 0.000 1.157 228 A CA 1.490 53.587 52.037 0.099 0.000 0.670 228 A CB -0.424 18.638 19.000 0.103 0.000 0.804 228 A HN 1.689 nan 8.150 nan 0.000 0.453 229 G N -2.045 106.775 108.800 0.033 0.000 2.171 229 G HA2 0.166 4.126 3.960 -0.000 0.000 0.238 229 G HA3 0.166 4.126 3.960 -0.000 0.000 0.238 229 G C 0.205 175.067 174.900 -0.063 0.000 1.039 229 G CA 0.417 45.543 45.100 0.043 0.000 0.759 229 G HN 1.539 nan 8.290 nan 0.000 0.501 230 A N -0.598 121.996 122.820 -0.376 0.000 2.311 230 A HA 0.906 5.226 4.320 -0.000 0.000 0.334 230 A C 0.455 177.833 177.584 -0.343 0.000 1.139 230 A CA 0.248 51.841 52.037 -0.740 0.000 0.830 230 A CB 1.094 19.229 19.000 -1.443 0.000 1.234 230 A HN 0.724 nan 8.150 nan 0.000 0.483 231 T N 1.780 116.171 114.554 -0.271 0.000 2.771 231 T HA 0.383 4.733 4.350 -0.000 0.000 0.291 231 T C -0.169 174.440 174.700 -0.151 0.000 0.954 231 T CA -0.042 61.974 62.100 -0.141 0.000 1.045 231 T CB 0.444 69.272 68.868 -0.067 0.000 0.917 231 T HN 0.474 nan 8.240 nan 0.000 0.484 232 L N 4.573 125.737 121.223 -0.097 0.000 2.361 232 L HA 0.401 4.741 4.340 -0.000 0.000 0.278 232 L C -0.420 176.423 176.870 -0.044 0.000 1.113 232 L CA 0.136 54.932 54.840 -0.074 0.000 0.849 232 L CB -0.494 41.551 42.059 -0.023 0.000 1.155 232 L HN 0.813 nan 8.230 nan 0.000 0.452 233 C N 2.713 121.979 119.300 -0.057 0.000 3.028 233 C HA 0.891 5.351 4.460 -0.000 0.000 0.338 233 C C -0.115 174.880 174.990 0.008 0.000 1.366 233 C CA -0.836 58.180 59.018 -0.003 0.000 1.610 233 C CB 1.324 29.084 27.740 0.032 0.000 2.063 233 C HN 1.085 nan 8.230 nan 0.000 0.463 234 C N -0.080 119.261 119.300 0.068 0.000 3.318 234 C HA 0.876 5.336 4.460 -0.000 0.000 0.322 234 C C -0.038 175.052 174.990 0.166 0.000 1.398 234 C CA -0.500 58.561 59.018 0.071 0.000 1.339 234 C CB 0.733 28.494 27.740 0.035 0.000 1.668 234 C HN 1.127 nan 8.230 nan 0.000 0.462 235 S N 0.582 116.344 115.700 0.104 0.000 2.655 235 S HA 0.307 4.777 4.470 -0.000 0.000 0.265 235 S C 0.924 175.556 174.600 0.053 0.000 1.240 235 S CA 0.150 58.429 58.200 0.132 0.000 0.986 235 S CB 0.916 64.052 63.200 -0.106 0.000 0.985 235 S HN 1.139 nan 8.310 nan 0.000 0.562 236 K N 0.825 121.260 120.400 0.058 0.000 2.063 236 K HA -0.035 4.285 4.320 -0.000 0.000 0.208 236 K C -1.006 175.553 176.600 -0.068 0.000 1.048 236 K CA 1.527 57.814 56.287 -0.000 0.000 0.928 236 K CB -1.376 31.125 32.500 0.003 0.000 0.713 236 K HN 0.471 nan 8.250 nan 0.000 0.442 237 P HA -0.158 nan 4.420 nan 0.000 0.218 237 P C 1.083 178.202 177.300 -0.302 0.000 1.148 237 P CA 0.985 63.977 63.100 -0.181 0.000 0.822 237 P CB 0.008 31.607 31.700 -0.169 0.000 0.784 238 I N -0.494 119.936 120.570 -0.234 0.000 2.286 238 I HA -0.131 4.039 4.170 -0.000 0.000 0.245 238 I C 2.199 178.190 176.117 -0.211 0.000 1.104 238 I CA 1.397 62.543 61.300 -0.257 0.000 1.397 238 I CB -1.841 36.133 38.000 -0.043 0.000 1.072 238 I HN -0.079 nan 8.210 nan 0.000 0.417 239 A N 0.515 123.267 122.820 -0.113 0.000 1.897 239 A HA -0.177 4.143 4.320 -0.000 0.000 0.215 239 A C 1.985 179.503 177.584 -0.110 0.000 1.181 239 A CA 1.520 53.515 52.037 -0.070 0.000 0.620 239 A CB -0.547 18.438 19.000 -0.026 0.000 0.821 239 A HN 0.298 nan 8.150 nan 0.000 0.443 240 D N 0.371 120.685 120.400 -0.143 0.000 2.133 240 D HA -0.127 4.513 4.640 -0.000 0.000 0.195 240 D C 2.043 178.228 176.300 -0.193 0.000 0.997 240 D CA 1.692 55.608 54.000 -0.141 0.000 0.840 240 D CB -0.332 40.383 40.800 -0.142 0.000 0.947 240 D HN 0.434 nan 8.370 nan 0.000 0.452 241 A N -0.642 121.956 122.820 -0.371 0.000 2.167 241 A HA 0.317 4.637 4.320 -0.000 0.000 0.214 241 A C 1.862 179.292 177.584 -0.256 0.000 1.151 241 A CA 1.488 53.212 52.037 -0.520 0.000 0.735 241 A CB -0.191 17.974 19.000 -1.392 0.000 0.802 241 A HN 0.313 nan 8.150 nan 0.000 0.467 242 G N -2.964 105.762 108.800 -0.122 0.000 2.157 242 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.248 242 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.248 242 G C 0.536 175.581 174.900 0.241 0.000 0.979 242 G CA 0.485 45.627 45.100 0.071 0.000 0.650 242 G HN 0.446 nan 8.290 nan 0.000 0.529 243 W N -0.018 121.287 121.300 0.010 0.000 2.518 243 W HA 0.572 5.232 4.660 -0.000 0.000 0.273 243 W C 1.348 177.873 176.519 0.011 0.000 1.247 243 W CA 0.264 57.616 57.345 0.011 0.000 1.288 243 W CB -0.314 29.152 29.460 0.011 0.000 1.107 243 W HN 0.238 nan 8.180 nan 0.000 0.586 244 L N -0.264 121.086 121.223 0.211 0.000 2.350 244 L HA 0.393 4.733 4.340 -0.000 0.000 0.260 244 L C -2.189 174.727 176.870 0.076 0.000 1.015 244 L CA -2.209 52.704 54.840 0.122 0.000 0.821 244 L CB 2.128 44.246 42.059 0.099 0.000 1.370 244 L HN -0.518 nan 8.230 nan 0.000 0.416 245 P HA 0.088 nan 4.420 nan 0.000 0.269 245 P C -0.040 177.278 177.300 0.029 0.000 1.215 245 P CA -0.408 62.716 63.100 0.040 0.000 0.780 245 P CB 0.571 32.292 31.700 0.035 0.000 0.898 246 K N 0.990 121.402 120.400 0.020 0.000 2.211 246 K HA -0.106 4.214 4.320 -0.000 0.000 0.204 246 K C 1.790 178.399 176.600 0.016 0.000 1.047 246 K CA 1.786 58.081 56.287 0.013 0.000 0.935 246 K CB -0.750 31.754 32.500 0.008 0.000 0.728 246 K HN 0.604 nan 8.250 nan 0.000 0.452 247 S N 0.642 116.353 115.700 0.018 0.000 2.469 247 S HA -0.072 4.398 4.470 -0.000 0.000 0.238 247 S C 1.572 176.185 174.600 0.022 0.000 0.998 247 S CA 0.639 58.850 58.200 0.018 0.000 0.957 247 S CB -0.033 63.178 63.200 0.018 0.000 0.764 247 S HN 0.142 nan 8.310 nan 0.000 0.514 248 R N 1.129 121.645 120.500 0.026 0.000 2.317 248 R HA 0.287 4.627 4.340 -0.000 0.000 0.208 248 R C 0.715 177.041 176.300 0.042 0.000 0.914 248 R CA 0.013 56.133 56.100 0.032 0.000 1.060 248 R CB -0.586 29.733 30.300 0.032 0.000 1.015 248 R HN 0.686 nan 8.270 nan 0.000 0.498 249 Q N 1.267 121.088 119.800 0.035 0.000 2.296 249 Q HA 0.199 4.539 4.340 -0.000 0.000 0.262 249 Q C -0.908 175.109 176.000 0.028 0.000 0.981 249 Q CA -0.075 55.752 55.803 0.041 0.000 0.905 249 Q CB 1.083 29.835 28.738 0.023 0.000 1.186 249 Q HN -0.163 nan 8.270 nan 0.000 0.399 250 V N 3.926 123.859 119.914 0.032 0.000 2.472 250 V HA 0.853 4.972 4.120 -0.000 0.000 0.290 250 V C 0.521 176.475 176.094 -0.233 0.000 1.037 250 V CA 0.484 62.734 62.300 -0.084 0.000 0.908 250 V CB 0.974 32.753 31.823 -0.074 0.000 0.985 250 V HN 1.065 nan 8.190 nan 0.000 0.454 251 G N 3.186 111.858 108.800 -0.212 0.000 2.343 251 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.465 251 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.465 251 G C 0.159 175.005 174.900 -0.090 0.000 1.282 251 G CA 0.179 45.171 45.100 -0.180 0.000 0.996 251 G HN 0.655 nan 8.290 nan 0.000 0.521 252 Q N -0.391 119.368 119.800 -0.068 0.000 2.096 252 Q HA -0.211 4.129 4.340 -0.000 0.000 0.208 252 Q C 2.481 178.454 176.000 -0.046 0.000 0.993 252 Q CA 3.441 59.213 55.803 -0.051 0.000 0.862 252 Q CB -0.271 28.445 28.738 -0.037 0.000 0.915 252 Q HN 1.137 nan 8.270 nan 0.000 0.416 253 S N -1.766 113.912 115.700 -0.037 0.000 2.556 253 S HA 0.268 4.738 4.470 -0.000 0.000 0.216 253 S C 0.783 175.368 174.600 -0.026 0.000 0.970 253 S CA -0.122 58.059 58.200 -0.031 0.000 0.912 253 S CB 0.978 64.162 63.200 -0.026 0.000 0.790 253 S HN 0.457 nan 8.310 nan 0.000 0.504 254 G N 1.541 110.324 108.800 -0.029 0.000 3.134 254 G HA2 0.531 4.491 3.960 -0.000 0.000 0.158 254 G HA3 0.531 4.491 3.960 -0.000 0.000 0.158 254 G C -0.790 174.093 174.900 -0.029 0.000 1.334 254 G CA -0.734 44.353 45.100 -0.022 0.000 1.001 254 G HN 0.232 nan 8.290 nan 0.000 0.600 255 K N -0.098 120.287 120.400 -0.025 0.000 2.156 255 K HA 0.580 4.900 4.320 -0.000 0.000 0.250 255 K C -0.973 175.609 176.600 -0.031 0.000 0.955 255 K CA -0.726 55.548 56.287 -0.022 0.000 0.855 255 K CB 2.332 34.831 32.500 -0.001 0.000 1.101 255 K HN 0.136 nan 8.250 nan 0.000 0.434 256 V N 1.927 121.822 119.914 -0.032 0.000 2.407 256 V HA 0.098 4.218 4.120 -0.000 0.000 0.278 256 V C 0.437 176.543 176.094 0.021 0.000 1.037 256 V CA -0.910 61.373 62.300 -0.027 0.000 0.900 256 V CB 1.265 33.033 31.823 -0.091 0.000 0.983 256 V HN 0.556 nan 8.190 nan 0.000 0.459 257 V N 2.631 122.616 119.914 0.119 0.000 2.071 257 V HA 0.386 4.506 4.120 -0.000 0.000 0.254 257 V C 1.370 177.630 176.094 0.277 0.000 1.456 257 V CA 0.495 62.894 62.300 0.164 0.000 1.383 257 V CB -0.218 31.711 31.823 0.177 0.000 1.433 257 V HN 0.829 nan 8.190 nan 0.000 0.499 258 G N 2.465 111.324 108.800 0.098 0.000 2.443 258 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.219 258 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.219 258 G C 1.411 176.385 174.900 0.123 0.000 1.131 258 G CA 0.968 46.073 45.100 0.009 0.000 0.775 258 G HN 0.638 nan 8.290 nan 0.000 0.547 259 S N -1.042 114.729 115.700 0.119 0.000 2.562 259 S HA 0.043 4.513 4.470 -0.000 0.000 0.221 259 S C 1.067 175.745 174.600 0.130 0.000 0.975 259 S CA -0.389 57.874 58.200 0.105 0.000 0.918 259 S CB -0.134 63.113 63.200 0.078 0.000 0.772 259 S HN 0.419 nan 8.310 nan 0.000 0.531 260 C N 3.022 122.424 119.300 0.170 0.000 2.576 260 C HA 0.575 5.035 4.460 -0.000 0.000 0.401 260 C C 1.474 176.531 174.990 0.112 0.000 1.314 260 C CA 0.275 59.387 59.018 0.158 0.000 1.855 260 C CB -0.062 27.793 27.740 0.191 0.000 2.537 260 C HN 0.560 nan 8.230 nan 0.000 0.578 261 K N 3.755 124.221 120.400 0.111 0.000 2.335 261 K HA 0.370 4.690 4.320 -0.000 0.000 0.195 261 K C 0.084 176.725 176.600 0.069 0.000 1.058 261 K CA 0.674 57.003 56.287 0.069 0.000 0.988 261 K CB 0.118 32.646 32.500 0.047 0.000 0.880 261 K HN 0.705 nan 8.250 nan 0.000 0.513 262 L N 0.072 121.369 121.223 0.124 0.000 2.439 262 L HA 0.606 4.946 4.340 -0.000 0.000 0.270 262 L C -1.771 175.291 176.870 0.320 0.000 0.972 262 L CA -1.288 53.639 54.840 0.145 0.000 0.836 262 L CB 1.794 43.820 42.059 -0.055 0.000 1.255 262 L HN 0.309 nan 8.230 nan 0.000 0.404 263 Y N 4.796 125.176 120.300 0.133 0.000 2.338 263 Y HA 0.713 5.263 4.550 -0.000 0.000 0.333 263 Y C -1.211 174.760 175.900 0.119 0.000 0.968 263 Y CA -0.744 57.427 58.100 0.118 0.000 1.123 263 Y CB 1.822 40.301 38.460 0.032 0.000 1.165 263 Y HN 0.367 nan 8.280 nan 0.000 0.452 264 V N 6.191 126.052 119.914 -0.087 0.000 2.313 264 V HA 0.622 4.742 4.120 -0.000 0.000 0.278 264 V C -0.118 175.883 176.094 -0.156 0.000 1.017 264 V CA -0.661 61.631 62.300 -0.012 0.000 0.823 264 V CB 0.910 32.764 31.823 0.052 0.000 1.010 264 V HN 0.898 nan 8.190 nan 0.000 0.443 265 A N 7.196 130.009 122.820 -0.011 0.000 2.260 265 A HA 0.808 5.128 4.320 -0.000 0.000 0.312 265 A C -0.206 177.326 177.584 -0.087 0.000 1.321 265 A CA -0.341 51.687 52.037 -0.015 0.000 0.928 265 A CB 0.175 19.257 19.000 0.136 0.000 1.158 265 A HN 0.817 nan 8.150 nan 0.000 0.542 266 M N 2.663 122.176 119.600 -0.145 0.000 2.078 266 M HA 0.456 4.936 4.480 -0.000 0.000 0.320 266 M C 0.934 177.088 176.300 -0.243 0.000 0.969 266 M CA 0.205 55.401 55.300 -0.174 0.000 0.929 266 M CB 1.677 34.172 32.600 -0.176 0.000 1.504 266 M HN 1.202 nan 8.290 nan 0.000 0.419 267 G N 3.552 112.230 108.800 -0.204 0.000 2.221 267 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.265 267 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.265 267 G C -0.394 174.393 174.900 -0.189 0.000 1.041 267 G CA -0.107 44.876 45.100 -0.195 0.000 0.807 267 G HN 0.680 nan 8.290 nan 0.000 0.502 268 I N 0.887 121.332 120.570 -0.208 0.000 2.389 268 I HA 0.282 4.452 4.170 -0.000 0.000 0.288 268 I C 1.584 177.563 176.117 -0.230 0.000 0.999 268 I CA -0.173 60.975 61.300 -0.254 0.000 1.129 268 I CB 1.796 39.589 38.000 -0.345 0.000 1.288 268 I HN 0.192 nan 8.210 nan 0.000 0.444 269 S N 3.670 119.260 115.700 -0.184 0.000 2.423 269 S HA 0.014 4.484 4.470 -0.000 0.000 0.231 269 S C 1.349 175.865 174.600 -0.140 0.000 1.014 269 S CA 0.574 58.692 58.200 -0.136 0.000 0.965 269 S CB -0.055 63.099 63.200 -0.077 0.000 0.785 269 S HN 1.183 nan 8.310 nan 0.000 0.495 270 G N 1.831 110.544 108.800 -0.144 0.000 2.325 270 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.248 270 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.248 270 G C -0.027 174.854 174.900 -0.031 0.000 1.108 270 G CA 0.019 45.072 45.100 -0.079 0.000 0.881 270 G HN 1.346 nan 8.290 nan 0.000 0.494 271 S N -0.440 115.253 115.700 -0.011 0.000 2.569 271 S HA 0.386 4.856 4.470 -0.000 0.000 0.274 271 S C 1.827 176.439 174.600 0.020 0.000 1.353 271 S CA -0.115 58.091 58.200 0.009 0.000 1.023 271 S CB 0.938 64.150 63.200 0.021 0.000 0.876 271 S HN 0.406 nan 8.310 nan 0.000 0.540 272 I N 1.458 122.029 120.570 0.001 0.000 2.264 272 I HA -0.184 3.986 4.170 -0.000 0.000 0.248 272 I C 2.532 178.649 176.117 -0.000 0.000 1.111 272 I CA 1.676 62.968 61.300 -0.014 0.000 1.382 272 I CB -1.718 36.274 38.000 -0.014 0.000 1.060 272 I HN 0.708 nan 8.210 nan 0.000 0.418 273 Q N -0.772 119.040 119.800 0.020 0.000 2.172 273 Q HA -0.193 4.147 4.340 -0.000 0.000 0.200 273 Q C 2.185 178.188 176.000 0.005 0.000 0.964 273 Q CA 1.226 57.036 55.803 0.012 0.000 0.855 273 Q CB -0.489 28.260 28.738 0.018 0.000 0.918 273 Q HN 0.565 nan 8.270 nan 0.000 0.444 274 H N -0.261 118.785 119.070 -0.040 0.000 2.363 274 H HA 0.049 4.605 4.556 -0.000 0.000 0.301 274 H C 1.671 176.953 175.328 -0.076 0.000 1.074 274 H CA 1.489 57.509 56.048 -0.046 0.000 1.354 274 H CB 0.117 29.854 29.762 -0.041 0.000 1.397 274 H HN 0.134 nan 8.280 nan 0.000 0.516 275 M N -0.402 119.195 119.600 -0.005 0.000 2.202 275 M HA -0.155 4.325 4.480 -0.000 0.000 0.262 275 M C 2.504 178.741 176.300 -0.104 0.000 1.063 275 M CA 1.283 56.539 55.300 -0.074 0.000 1.097 275 M CB -0.112 32.456 32.600 -0.054 0.000 1.382 275 M HN 0.476 nan 8.290 nan 0.000 0.413 276 A N 0.196 122.965 122.820 -0.084 0.000 1.978 276 A HA -0.078 4.242 4.320 -0.000 0.000 0.220 276 A C 2.246 179.785 177.584 -0.075 0.000 1.170 276 A CA 1.875 53.872 52.037 -0.066 0.000 0.636 276 A CB -1.234 17.735 19.000 -0.051 0.000 0.810 276 A HN 0.573 nan 8.150 nan 0.000 0.448 277 G N -1.240 107.473 108.800 -0.145 0.000 2.712 277 G HA2 0.217 4.177 3.960 -0.000 0.000 0.212 277 G HA3 0.217 4.177 3.960 -0.000 0.000 0.212 277 G C 0.960 175.807 174.900 -0.089 0.000 1.142 277 G CA 1.146 46.165 45.100 -0.136 0.000 0.789 277 G HN 0.750 nan 8.290 nan 0.000 0.535 278 M N -1.207 118.269 119.600 -0.206 0.000 2.204 278 M HA 0.319 4.799 4.480 -0.000 0.000 0.407 278 M C 1.244 177.270 176.300 -0.456 0.000 0.920 278 M CA 0.015 55.043 55.300 -0.452 0.000 1.037 278 M CB 0.235 32.258 32.600 -0.961 0.000 2.010 278 M HN 0.020 nan 8.290 nan 0.000 0.674 279 K N 0.734 121.018 120.400 -0.194 0.000 2.362 279 K HA -0.109 4.211 4.320 -0.000 0.000 0.200 279 K C 1.516 178.035 176.600 -0.134 0.000 1.046 279 K CA 1.740 57.933 56.287 -0.155 0.000 0.952 279 K CB -0.835 31.613 32.500 -0.087 0.000 0.753 279 K HN 0.705 nan 8.250 nan 0.000 0.466 280 H N 0.365 119.371 119.070 -0.107 0.000 2.546 280 H HA 0.085 4.641 4.556 -0.000 0.000 0.277 280 H C 0.182 175.477 175.328 -0.054 0.000 1.004 280 H CA 0.036 56.041 56.048 -0.072 0.000 1.231 280 H CB -0.719 29.006 29.762 -0.062 0.000 1.382 280 H HN -0.052 nan 8.280 nan 0.000 0.580 281 V N 5.281 124.807 119.914 -0.647 0.000 2.540 281 V HA -0.025 4.095 4.120 -0.000 0.000 0.297 281 V C -0.804 175.209 176.094 -0.134 0.000 1.024 281 V CA -0.594 61.475 62.300 -0.386 0.000 1.105 281 V CB 1.493 33.114 31.823 -0.338 0.000 0.938 281 V HN 0.317 nan 8.190 nan 0.000 0.482 282 P HA -0.031 nan 4.420 nan 0.000 0.221 282 P C 0.482 177.784 177.300 0.003 0.000 1.150 282 P CA 0.880 63.971 63.100 -0.014 0.000 0.800 282 P CB 0.260 31.965 31.700 0.009 0.000 0.787 283 T N 1.360 115.933 114.554 0.032 0.000 2.930 283 T HA 0.504 4.854 4.350 -0.000 0.000 0.313 283 T C -0.074 174.698 174.700 0.120 0.000 1.019 283 T CA -0.291 61.861 62.100 0.087 0.000 1.004 283 T CB 0.779 69.718 68.868 0.119 0.000 0.987 283 T HN -0.133 nan 8.240 nan 0.000 0.456 284 I N 4.089 124.728 120.570 0.115 0.000 2.378 284 I HA 0.506 4.676 4.170 -0.000 0.000 0.291 284 I C -0.365 175.872 176.117 0.199 0.000 0.992 284 I CA -0.889 60.502 61.300 0.152 0.000 1.154 284 I CB 1.564 39.602 38.000 0.064 0.000 1.315 284 I HN 0.461 nan 8.210 nan 0.000 0.448 285 I N 5.611 126.313 120.570 0.219 0.000 2.377 285 I HA 0.607 4.777 4.170 -0.000 0.000 0.293 285 I C 0.083 176.285 176.117 0.141 0.000 0.987 285 I CA -0.479 60.952 61.300 0.218 0.000 1.185 285 I CB 1.809 39.915 38.000 0.177 0.000 1.341 285 I HN 0.582 nan 8.210 nan 0.000 0.455 286 A N 6.320 129.211 122.820 0.119 0.000 2.318 286 A HA 0.796 5.116 4.320 -0.000 0.000 0.324 286 A C -0.787 176.838 177.584 0.069 0.000 1.170 286 A CA -0.508 51.514 52.037 -0.026 0.000 0.810 286 A CB 1.282 20.078 19.000 -0.339 0.000 1.198 286 A HN 0.453 nan 8.150 nan 0.000 0.484 287 V N 3.852 123.770 119.914 0.007 0.000 2.376 287 V HA 0.568 4.688 4.120 -0.000 0.000 0.287 287 V C -0.459 175.649 176.094 0.022 0.000 1.015 287 V CA -0.653 61.688 62.300 0.069 0.000 0.834 287 V CB 1.059 32.907 31.823 0.041 0.000 1.001 287 V HN 0.881 nan 8.190 nan 0.000 0.428 288 N N 2.365 121.153 118.700 0.147 0.000 2.554 288 N HA 0.103 4.843 4.740 -0.000 0.000 0.271 288 N C 0.662 176.311 175.510 0.232 0.000 1.081 288 N CA 0.253 53.375 53.050 0.120 0.000 0.994 288 N CB 2.615 41.091 38.487 -0.018 0.000 1.641 288 N HN 0.627 nan 8.380 nan 0.000 0.511 289 T N -1.499 113.129 114.554 0.125 0.000 3.113 289 T HA -0.017 4.333 4.350 -0.000 0.000 0.263 289 T C 0.424 175.192 174.700 0.113 0.000 1.143 289 T CA 0.537 62.701 62.100 0.106 0.000 1.090 289 T CB -0.014 68.897 68.868 0.072 0.000 0.922 289 T HN 0.345 nan 8.240 nan 0.000 0.521 290 D N 2.794 123.290 120.400 0.161 0.000 2.428 290 D HA 0.251 4.891 4.640 -0.000 0.000 0.221 290 D C -1.395 175.051 176.300 0.243 0.000 1.123 290 D CA -2.837 51.253 54.000 0.150 0.000 0.869 290 D CB 1.628 42.497 40.800 0.116 0.000 1.032 290 D HN 0.026 nan 8.370 nan 0.000 0.506 291 P HA -0.049 nan 4.420 nan 0.000 0.221 291 P C 1.179 178.529 177.300 0.083 0.000 1.145 291 P CA 0.577 63.649 63.100 -0.047 0.000 0.795 291 P CB 0.240 31.862 31.700 -0.130 0.000 0.775 292 G N -0.266 108.599 108.800 0.109 0.000 2.920 292 G HA2 0.193 4.153 3.960 -0.000 0.000 0.208 292 G HA3 0.193 4.153 3.960 -0.000 0.000 0.208 292 G C 0.666 175.653 174.900 0.145 0.000 1.159 292 G CA 0.183 45.346 45.100 0.106 0.000 0.784 292 G HN 0.454 nan 8.290 nan 0.000 0.535 293 A N 0.331 123.286 122.820 0.225 0.000 2.520 293 A HA 0.445 4.765 4.320 -0.000 0.000 0.245 293 A C 1.699 179.339 177.584 0.094 0.000 1.072 293 A CA 0.409 52.521 52.037 0.125 0.000 0.761 293 A CB 0.389 19.415 19.000 0.044 0.000 1.004 293 A HN 0.186 nan 8.150 nan 0.000 0.499 294 S N 1.829 117.537 115.700 0.014 0.000 2.400 294 S HA -0.186 4.284 4.470 -0.000 0.000 0.232 294 S C 1.800 176.372 174.600 -0.048 0.000 1.025 294 S CA 1.498 59.696 58.200 -0.004 0.000 0.993 294 S CB -0.505 62.680 63.200 -0.024 0.000 0.808 294 S HN 0.761 nan 8.310 nan 0.000 0.478 295 I N 1.285 121.764 120.570 -0.152 0.000 2.315 295 I HA -0.187 3.983 4.170 -0.000 0.000 0.251 295 I C 1.474 177.454 176.117 -0.228 0.000 1.125 295 I CA 1.372 62.530 61.300 -0.236 0.000 1.392 295 I CB -0.408 37.369 38.000 -0.373 0.000 1.065 295 I HN 0.253 nan 8.210 nan 0.000 0.424 296 F N 0.021 119.966 119.950 -0.007 0.000 2.451 296 F HA -0.159 4.368 4.527 0.000 0.000 0.299 296 F C 2.499 178.285 175.800 -0.023 0.000 1.101 296 F CA 1.203 59.198 58.000 -0.009 0.000 1.436 296 F CB -0.873 38.123 39.000 -0.006 0.000 1.074 296 F HN 0.211 nan 8.300 nan 0.000 0.553 297 T N -1.526 113.098 114.554 0.116 0.000 3.085 297 T HA -0.062 4.288 4.350 -0.000 0.000 0.263 297 T C 1.429 176.130 174.700 0.001 0.000 1.127 297 T CA 1.117 63.244 62.100 0.045 0.000 1.103 297 T CB -0.679 68.196 68.868 0.011 0.000 0.921 297 T HN 0.565 nan 8.240 nan 0.000 0.510 298 I N -2.181 118.382 120.570 -0.012 0.000 4.403 298 I HA 0.653 4.823 4.170 -0.000 0.000 0.331 298 I C 0.920 177.020 176.117 -0.029 0.000 1.327 298 I CA -0.973 60.305 61.300 -0.037 0.000 1.175 298 I CB 0.016 37.977 38.000 -0.065 0.000 1.165 298 I HN 0.107 nan 8.210 nan 0.000 0.413 299 A N 2.036 124.858 122.820 0.003 0.000 2.462 299 A HA 0.167 4.487 4.320 -0.000 0.000 0.243 299 A C 1.350 178.929 177.584 -0.008 0.000 1.076 299 A CA -0.081 51.972 52.037 0.027 0.000 0.773 299 A CB 0.574 19.626 19.000 0.087 0.000 1.010 299 A HN 0.431 nan 8.150 nan 0.000 0.493 300 K N 0.917 121.278 120.400 -0.066 0.000 2.062 300 K HA -0.037 4.283 4.320 -0.000 0.000 0.205 300 K C -0.710 175.622 176.600 -0.448 0.000 1.051 300 K CA 1.165 57.279 56.287 -0.287 0.000 0.941 300 K CB -0.104 32.157 32.500 -0.398 0.000 0.719 300 K HN 0.729 nan 8.250 nan 0.000 0.440 301 Y N -0.636 119.710 120.300 0.076 0.000 2.376 301 Y HA 0.492 5.042 4.550 -0.000 0.000 0.340 301 Y C 0.164 176.159 175.900 0.160 0.000 0.965 301 Y CA -1.143 57.011 58.100 0.090 0.000 1.078 301 Y CB 2.330 40.829 38.460 0.066 0.000 1.193 301 Y HN -0.008 nan 8.280 nan 0.000 0.452 302 G N 2.981 111.977 108.800 0.326 0.000 2.530 302 G HA2 0.677 4.637 3.960 -0.000 0.000 0.316 302 G HA3 0.677 4.637 3.960 -0.000 0.000 0.316 302 G C -1.634 173.424 174.900 0.262 0.000 1.298 302 G CA -0.618 44.737 45.100 0.426 0.000 0.948 302 G HN 0.478 nan 8.290 nan 0.000 0.486 303 I N 1.940 122.697 120.570 0.311 0.000 2.411 303 I HA 0.208 4.378 4.170 -0.000 0.000 0.284 303 I C -0.060 176.171 176.117 0.190 0.000 1.012 303 I CA -0.613 60.790 61.300 0.172 0.000 1.119 303 I CB 2.333 40.410 38.000 0.128 0.000 1.261 303 I HN 0.182 nan 8.210 nan 0.000 0.448 304 V N 6.542 126.497 119.914 0.067 0.000 2.267 304 V HA 0.769 4.889 4.120 -0.000 0.000 0.254 304 V C 0.377 176.506 176.094 0.059 0.000 1.144 304 V CA -0.087 62.249 62.300 0.060 0.000 0.992 304 V CB -0.324 31.453 31.823 -0.075 0.000 1.199 304 V HN 0.807 nan 8.190 nan 0.000 0.493 305 A N 3.008 125.879 122.820 0.084 0.000 2.612 305 A HA 0.601 4.921 4.320 -0.000 0.000 0.293 305 A C -0.851 176.767 177.584 0.057 0.000 1.075 305 A CA -0.813 51.261 52.037 0.062 0.000 0.680 305 A CB 1.239 20.272 19.000 0.055 0.000 1.279 305 A HN 0.619 nan 8.150 nan 0.000 0.411 306 D N 0.918 121.353 120.400 0.059 0.000 2.487 306 D HA 0.163 4.803 4.640 -0.000 0.000 0.243 306 D C 1.580 177.882 176.300 0.004 0.000 1.154 306 D CA 0.536 54.571 54.000 0.059 0.000 0.876 306 D CB 0.271 41.149 40.800 0.131 0.000 1.161 306 D HN 0.482 nan 8.370 nan 0.000 0.478 307 I N 0.657 121.140 120.570 -0.145 0.000 2.361 307 I HA -0.162 4.008 4.170 -0.000 0.000 0.251 307 I C 1.234 177.289 176.117 -0.103 0.000 1.133 307 I CA 0.842 62.038 61.300 -0.173 0.000 1.413 307 I CB -0.481 37.331 38.000 -0.313 0.000 1.073 307 I HN 0.314 nan 8.210 nan 0.000 0.424 308 F N 2.002 122.068 119.950 0.193 0.000 2.163 308 F HA -0.103 4.424 4.527 -0.000 0.000 0.297 308 F C 2.274 178.087 175.800 0.022 0.000 1.094 308 F CA 1.165 59.228 58.000 0.106 0.000 1.290 308 F CB -0.685 38.370 39.000 0.091 0.000 1.017 308 F HN 0.028 nan 8.300 nan 0.000 0.483 309 D N 0.613 121.132 120.400 0.198 0.000 2.117 309 D HA -0.145 4.495 4.640 -0.000 0.000 0.197 309 D C 2.477 178.810 176.300 0.054 0.000 0.987 309 D CA 1.099 55.162 54.000 0.105 0.000 0.829 309 D CB -0.287 40.568 40.800 0.092 0.000 0.961 309 D HN 0.108 nan 8.370 nan 0.000 0.460 310 I N 1.320 121.918 120.570 0.047 0.000 2.142 310 I HA -0.194 3.976 4.170 -0.000 0.000 0.240 310 I C 2.394 178.513 176.117 0.003 0.000 1.078 310 I CA 1.055 62.372 61.300 0.029 0.000 1.343 310 I CB -0.941 37.083 38.000 0.039 0.000 1.046 310 I HN 0.112 nan 8.210 nan 0.000 0.405 311 E N 1.604 121.791 120.200 -0.022 0.000 2.070 311 E HA -0.265 4.085 4.350 -0.000 0.000 0.197 311 E C 1.937 178.465 176.600 -0.119 0.000 1.004 311 E CA 1.805 58.123 56.400 -0.137 0.000 0.805 311 E CB -0.037 29.396 29.700 -0.445 0.000 0.744 311 E HN 0.554 nan 8.360 nan 0.000 0.451 312 E N 0.020 120.177 120.200 -0.071 0.000 2.077 312 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 312 E C 2.116 178.696 176.600 -0.034 0.000 0.989 312 E CA 1.360 57.730 56.400 -0.051 0.000 0.800 312 E CB -0.108 29.582 29.700 -0.016 0.000 0.746 312 E HN 0.167 nan 8.360 nan 0.000 0.452 313 E N 0.661 120.850 120.200 -0.017 0.000 2.072 313 E HA -0.150 4.200 4.350 -0.000 0.000 0.190 313 E C 1.832 178.424 176.600 -0.013 0.000 0.982 313 E CA 0.541 56.935 56.400 -0.010 0.000 0.803 313 E CB -0.112 29.589 29.700 0.001 0.000 0.755 313 E HN 0.047 nan 8.360 nan 0.000 0.453 314 L N 0.964 122.178 121.223 -0.015 0.000 2.012 314 L HA -0.201 4.138 4.340 -0.000 0.000 0.210 314 L C 2.568 179.427 176.870 -0.019 0.000 1.073 314 L CA 2.740 57.573 54.840 -0.012 0.000 0.748 314 L CB -1.525 40.529 42.059 -0.008 0.000 0.891 314 L HN 0.281 nan 8.230 nan 0.000 0.431 315 K N -0.732 119.646 120.400 -0.038 0.000 2.032 315 K HA -0.116 4.204 4.320 -0.000 0.000 0.209 315 K C 2.211 178.795 176.600 -0.027 0.000 1.048 315 K CA 1.867 58.129 56.287 -0.041 0.000 0.927 315 K CB -1.491 30.971 32.500 -0.064 0.000 0.712 315 K HN 0.500 nan 8.250 nan 0.000 0.441 316 A N 0.908 123.713 122.820 -0.024 0.000 1.877 316 A HA -0.233 4.087 4.320 -0.000 0.000 0.216 316 A C 2.425 180.001 177.584 -0.012 0.000 1.186 316 A CA 1.866 53.892 52.037 -0.017 0.000 0.620 316 A CB -0.409 18.582 19.000 -0.015 0.000 0.822 316 A HN 0.697 nan 8.150 nan 0.000 0.443 317 Q N -0.604 119.190 119.800 -0.010 0.000 2.119 317 Q HA -0.062 4.278 4.340 -0.000 0.000 0.201 317 Q C 2.097 178.094 176.000 -0.005 0.000 0.972 317 Q CA 1.275 57.074 55.803 -0.007 0.000 0.847 317 Q CB -0.286 28.448 28.738 -0.007 0.000 0.903 317 Q HN 0.676 nan 8.270 nan 0.000 0.433 318 L N 0.345 121.566 121.223 -0.003 0.000 2.093 318 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 318 L C 1.395 178.265 176.870 -0.000 0.000 1.085 318 L CA 0.225 55.067 54.840 0.003 0.000 0.755 318 L CB -0.474 41.590 42.059 0.009 0.000 0.904 318 L HN 0.103 nan 8.230 nan 0.000 0.435 319 A N 0.000 122.817 122.820 -0.005 0.000 2.254 319 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 319 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 319 A CB 0.000 18.994 19.000 -0.011 0.000 0.831 319 A HN 0.000 nan 8.150 nan 0.000 0.486