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 3clt_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 TLCCSEPIAD 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 0.000 174.594 174.600 -0.010 0.000 1.055 1 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 1 S CB 0.000 63.178 63.200 -0.036 0.000 0.593 2 K N 1.015 121.414 120.400 -0.001 0.000 2.316 2 K HA 0.664 4.984 4.320 -0.000 0.000 0.251 2 K C -1.162 175.431 176.600 -0.012 0.000 0.934 2 K CA -0.571 55.715 56.287 -0.003 0.000 0.802 2 K CB 1.708 34.217 32.500 0.015 0.000 1.171 2 K HN 0.462 nan 8.250 nan 0.000 0.426 3 I N 3.698 124.254 120.570 -0.024 0.000 2.362 3 I HA 0.218 4.388 4.170 -0.000 0.000 0.289 3 I C -0.853 175.226 176.117 -0.063 0.000 0.994 3 I CA -1.098 60.179 61.300 -0.037 0.000 1.158 3 I CB 1.294 39.278 38.000 -0.027 0.000 1.315 3 I HN 0.311 nan 8.210 nan 0.000 0.451 4 L N 8.556 129.735 121.223 -0.074 0.000 2.275 4 L HA 0.528 4.868 4.340 -0.000 0.000 0.288 4 L C -0.680 176.147 176.870 -0.072 0.000 1.046 4 L CA -0.197 54.590 54.840 -0.090 0.000 0.805 4 L CB 1.515 43.522 42.059 -0.087 0.000 1.193 4 L HN 0.303 nan 8.230 nan 0.000 0.426 5 V N 6.509 126.384 119.914 -0.066 0.000 2.448 5 V HA 0.428 4.548 4.120 -0.000 0.000 0.295 5 V C -0.149 175.935 176.094 -0.017 0.000 1.025 5 V CA -0.646 61.628 62.300 -0.042 0.000 0.859 5 V CB 1.660 33.456 31.823 -0.044 0.000 0.988 5 V HN 0.500 nan 8.190 nan 0.000 0.431 6 I N 4.659 125.243 120.570 0.023 0.000 2.301 6 I HA 0.471 4.641 4.170 -0.000 0.000 0.292 6 I C 0.845 177.010 176.117 0.080 0.000 1.046 6 I CA -0.036 61.306 61.300 0.071 0.000 1.282 6 I CB 0.815 38.915 38.000 0.167 0.000 1.409 6 I HN 0.691 nan 8.210 nan 0.000 0.484 7 A N 6.230 129.087 122.820 0.061 0.000 2.310 7 A HA 0.454 4.774 4.320 -0.000 0.000 0.260 7 A C 0.129 177.764 177.584 0.086 0.000 1.112 7 A CA -0.227 51.839 52.037 0.049 0.000 0.804 7 A CB 0.633 19.646 19.000 0.022 0.000 1.081 7 A HN 0.766 nan 8.150 nan 0.000 0.499 8 E N -0.909 119.305 120.200 0.022 0.000 2.290 8 E HA 0.509 4.859 4.350 -0.000 0.000 0.274 8 E C -1.493 175.046 176.600 -0.102 0.000 0.889 8 E CA -0.515 55.868 56.400 -0.027 0.000 0.760 8 E CB 1.248 30.919 29.700 -0.049 0.000 1.206 8 E HN 0.932 nan 8.360 nan 0.000 0.419 9 H N 1.868 120.821 119.070 -0.194 0.000 2.946 9 H HA 0.752 5.308 4.556 -0.000 0.000 0.365 9 H C -0.991 174.277 175.328 -0.101 0.000 1.197 9 H CA -1.154 54.708 56.048 -0.311 0.000 1.131 9 H CB 1.609 30.825 29.762 -0.910 0.000 1.849 9 H HN 0.437 nan 8.280 nan 0.000 0.555 10 R N 1.061 121.575 120.500 0.024 0.000 2.579 10 R HA 0.349 4.689 4.340 -0.000 0.000 0.260 10 R C -0.876 175.461 176.300 0.062 0.000 1.103 10 R CA -0.816 55.295 56.100 0.019 0.000 0.942 10 R CB 1.072 31.313 30.300 -0.098 0.000 1.251 10 R HN 0.943 nan 8.270 nan 0.000 0.450 11 R N 3.152 123.694 120.500 0.070 0.000 3.416 11 R HA -0.274 4.066 4.340 -0.000 0.000 0.263 11 R C -0.530 175.851 176.300 0.136 0.000 1.053 11 R CA 1.236 57.359 56.100 0.039 0.000 0.705 11 R CB -2.034 28.173 30.300 -0.155 0.000 1.124 11 R HN 1.093 nan 8.270 nan 0.000 0.444 12 N N -1.940 116.930 118.700 0.283 0.000 2.936 12 N HA -0.168 4.572 4.740 -0.000 0.000 0.236 12 N C -0.957 174.788 175.510 0.392 0.000 0.930 12 N CA 1.648 54.873 53.050 0.292 0.000 0.966 12 N CB -0.362 38.188 38.487 0.104 0.000 1.090 12 N HN 0.402 nan 8.380 nan 0.000 0.592 13 D N 0.552 121.161 120.400 0.348 0.000 2.362 13 D HA 0.354 4.994 4.640 -0.000 0.000 0.247 13 D C -0.376 176.041 176.300 0.195 0.000 1.050 13 D CA -0.561 53.602 54.000 0.273 0.000 0.839 13 D CB 1.633 42.500 40.800 0.112 0.000 1.283 13 D HN 0.018 nan 8.370 nan 0.000 0.477 14 L N 2.390 123.709 121.223 0.161 0.000 2.410 14 L HA 0.162 4.502 4.340 -0.000 0.000 0.273 14 L C 0.329 177.193 176.870 -0.010 0.000 1.144 14 L CA 0.083 54.902 54.840 -0.035 0.000 0.863 14 L CB 0.184 42.261 42.059 0.029 0.000 1.140 14 L HN 0.159 nan 8.230 nan 0.000 0.463 15 R N 7.184 127.657 120.500 -0.044 0.000 2.347 15 R HA 0.188 4.528 4.340 -0.000 0.000 0.304 15 R C -1.539 174.748 176.300 -0.022 0.000 1.072 15 R CA -1.334 54.745 56.100 -0.035 0.000 0.980 15 R CB 0.323 30.590 30.300 -0.055 0.000 0.986 15 R HN 0.559 nan 8.270 nan 0.000 0.448 16 P HA -0.146 nan 4.420 nan 0.000 0.225 16 P C 1.322 178.622 177.300 0.001 0.000 1.148 16 P CA 0.664 63.761 63.100 -0.004 0.000 0.779 16 P CB 0.210 31.905 31.700 -0.008 0.000 0.780 17 V N 0.585 120.497 119.914 -0.003 0.000 2.453 17 V HA -0.269 3.851 4.120 -0.000 0.000 0.252 17 V C 2.340 178.441 176.094 0.011 0.000 1.068 17 V CA 2.501 64.807 62.300 0.009 0.000 1.070 17 V CB -1.253 30.573 31.823 0.004 0.000 0.664 17 V HN 0.120 nan 8.190 nan 0.000 0.461 18 S N 0.226 115.926 115.700 0.001 0.000 2.372 18 S HA -0.227 4.243 4.470 -0.000 0.000 0.227 18 S C 1.747 176.351 174.600 0.006 0.000 1.044 18 S CA 2.164 60.364 58.200 0.001 0.000 1.050 18 S CB -0.431 62.765 63.200 -0.006 0.000 0.901 18 S HN 0.613 nan 8.310 nan 0.000 0.447 19 L N 1.011 122.240 121.223 0.011 0.000 2.217 19 L HA -0.058 4.282 4.340 -0.000 0.000 0.211 19 L C 2.445 179.330 176.870 0.025 0.000 1.107 19 L CA 1.099 55.948 54.840 0.016 0.000 0.783 19 L CB -0.774 41.296 42.059 0.019 0.000 0.919 19 L HN 0.407 nan 8.230 nan 0.000 0.442 20 E N 0.609 120.831 120.200 0.037 0.000 2.077 20 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 20 E C 2.341 178.967 176.600 0.042 0.000 0.989 20 E CA 1.064 57.506 56.400 0.071 0.000 0.800 20 E CB -0.126 29.633 29.700 0.098 0.000 0.746 20 E HN 0.453 nan 8.360 nan 0.000 0.452 21 L N 0.619 121.841 121.223 -0.002 0.000 2.083 21 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 21 L C 2.439 179.269 176.870 -0.067 0.000 1.083 21 L CA 0.863 55.665 54.840 -0.064 0.000 0.752 21 L CB -0.417 41.612 42.059 -0.049 0.000 0.899 21 L HN 0.167 nan 8.230 nan 0.000 0.433 22 I N -0.058 120.495 120.570 -0.029 0.000 2.226 22 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 22 I C 2.669 178.776 176.117 -0.016 0.000 1.100 22 I CA 1.373 62.660 61.300 -0.023 0.000 1.374 22 I CB -0.832 37.164 38.000 -0.007 0.000 1.057 22 I HN 0.250 nan 8.210 nan 0.000 0.413 23 G N 0.621 109.425 108.800 0.007 0.000 2.459 23 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.217 23 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.217 23 G C 1.881 176.791 174.900 0.018 0.000 1.183 23 G CA 0.909 46.030 45.100 0.035 0.000 0.776 23 G HN 0.488 nan 8.290 nan 0.000 0.552 24 A N 1.203 123.990 122.820 -0.054 0.000 1.883 24 A HA 0.165 4.485 4.320 -0.000 0.000 0.217 24 A C 2.844 180.328 177.584 -0.168 0.000 1.186 24 A CA 2.594 54.484 52.037 -0.245 0.000 0.624 24 A CB -0.908 17.674 19.000 -0.696 0.000 0.822 24 A HN 0.892 nan 8.150 nan 0.000 0.444 25 A N 0.038 122.785 122.820 -0.123 0.000 1.877 25 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 25 A C 1.997 179.563 177.584 -0.029 0.000 1.186 25 A CA 1.636 53.627 52.037 -0.077 0.000 0.620 25 A CB -0.689 18.273 19.000 -0.065 0.000 0.822 25 A HN 0.632 nan 8.150 nan 0.000 0.443 26 N N -0.244 118.446 118.700 -0.016 0.000 2.188 26 N HA -0.120 4.620 4.740 -0.000 0.000 0.184 26 N C 1.815 177.339 175.510 0.022 0.000 1.018 26 N CA 1.268 54.321 53.050 0.005 0.000 0.858 26 N CB -0.327 38.166 38.487 0.008 0.000 0.989 26 N HN 0.511 nan 8.380 nan 0.000 0.426 27 G N 0.865 109.683 108.800 0.030 0.000 2.484 27 G HA2 -0.134 3.825 3.960 -0.000 0.000 0.218 27 G HA3 -0.134 3.825 3.960 -0.000 0.000 0.218 27 G C 1.515 176.453 174.900 0.064 0.000 1.130 27 G CA 0.164 45.298 45.100 0.055 0.000 0.784 27 G HN 0.173 nan 8.290 nan 0.000 0.543 28 L N 0.669 121.921 121.223 0.049 0.000 2.249 28 L HA 0.319 4.659 4.340 -0.000 0.000 0.207 28 L C 1.617 178.594 176.870 0.177 0.000 1.090 28 L CA 0.370 55.265 54.840 0.092 0.000 0.802 28 L CB -0.187 41.881 42.059 0.016 0.000 0.947 28 L HN 0.222 nan 8.230 nan 0.000 0.453 29 K N 0.267 120.726 120.400 0.099 0.000 2.401 29 K HA -0.008 4.312 4.320 -0.000 0.000 0.278 29 K C 0.413 177.024 176.600 0.019 0.000 1.018 29 K CA -0.019 56.307 56.287 0.064 0.000 0.981 29 K CB 0.695 33.208 32.500 0.021 0.000 0.933 29 K HN 0.074 nan 8.250 nan 0.000 0.477 30 K N 0.768 121.123 120.400 -0.076 0.000 2.217 30 K HA -0.051 4.269 4.320 -0.000 0.000 0.202 30 K C 0.574 177.133 176.600 -0.068 0.000 1.051 30 K CA 0.676 56.892 56.287 -0.119 0.000 0.952 30 K CB 0.188 32.517 32.500 -0.285 0.000 0.736 30 K HN 0.649 nan 8.250 nan 0.000 0.453 31 S N -1.702 113.964 115.700 -0.057 0.000 2.549 31 S HA 0.401 4.871 4.470 -0.000 0.000 0.280 31 S C 0.863 175.449 174.600 -0.023 0.000 1.109 31 S CA -0.608 57.568 58.200 -0.040 0.000 0.905 31 S CB 1.746 64.916 63.200 -0.050 0.000 1.081 31 S HN 0.203 nan 8.310 nan 0.000 0.477 32 G N 1.842 110.633 108.800 -0.015 0.000 2.469 32 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.219 32 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.219 32 G C 1.290 176.183 174.900 -0.010 0.000 1.150 32 G CA 1.557 46.652 45.100 -0.009 0.000 0.763 32 G HN 1.055 nan 8.290 nan 0.000 0.561 33 E N 0.823 121.015 120.200 -0.014 0.000 2.265 33 E HA -0.005 4.345 4.350 -0.000 0.000 0.196 33 E C 1.043 177.634 176.600 -0.014 0.000 0.996 33 E CA 1.038 57.430 56.400 -0.013 0.000 0.832 33 E CB -0.497 29.194 29.700 -0.015 0.000 0.756 33 E HN 0.468 nan 8.360 nan 0.000 0.491 34 D N 0.663 121.051 120.400 -0.020 0.000 2.423 34 D HA 0.241 4.881 4.640 -0.000 0.000 0.238 34 D C -0.380 175.913 176.300 -0.012 0.000 1.142 34 D CA 0.162 54.150 54.000 -0.019 0.000 0.884 34 D CB 1.286 42.069 40.800 -0.028 0.000 1.199 34 D HN 0.088 nan 8.370 nan 0.000 0.438 35 K N 0.413 120.807 120.400 -0.010 0.000 2.259 35 K HA 0.504 4.824 4.320 -0.000 0.000 0.252 35 K C -0.471 176.117 176.600 -0.021 0.000 0.936 35 K CA -0.911 55.369 56.287 -0.011 0.000 0.810 35 K CB 2.154 34.651 32.500 -0.004 0.000 1.143 35 K HN 0.234 nan 8.250 nan 0.000 0.427 36 V N 2.394 122.293 119.914 -0.026 0.000 2.350 36 V HA 0.331 4.451 4.120 -0.000 0.000 0.276 36 V C -0.202 175.857 176.094 -0.058 0.000 1.028 36 V CA -0.777 61.499 62.300 -0.039 0.000 0.860 36 V CB 1.436 33.240 31.823 -0.031 0.000 0.990 36 V HN 0.627 nan 8.190 nan 0.000 0.453 37 V N 6.228 126.086 119.914 -0.093 0.000 2.370 37 V HA 0.422 4.542 4.120 -0.000 0.000 0.279 37 V C -0.008 176.006 176.094 -0.134 0.000 1.029 37 V CA -0.504 61.705 62.300 -0.152 0.000 0.870 37 V CB 1.682 33.327 31.823 -0.297 0.000 0.984 37 V HN 0.599 nan 8.190 nan 0.000 0.451 38 V N 4.234 124.087 119.914 -0.102 0.000 2.435 38 V HA 0.821 4.941 4.120 -0.000 0.000 0.290 38 V C 0.383 176.434 176.094 -0.071 0.000 1.030 38 V CA -0.406 61.853 62.300 -0.069 0.000 0.881 38 V CB 1.723 33.526 31.823 -0.035 0.000 0.983 38 V HN 0.982 nan 8.190 nan 0.000 0.445 39 A N 4.154 126.939 122.820 -0.058 0.000 2.350 39 A HA 0.853 5.173 4.320 -0.000 0.000 0.324 39 A C -0.931 176.644 177.584 -0.016 0.000 1.118 39 A CA -0.649 51.360 52.037 -0.048 0.000 0.783 39 A CB 1.880 20.839 19.000 -0.069 0.000 1.236 39 A HN 0.910 nan 8.150 nan 0.000 0.457 40 V N 4.110 124.024 119.914 0.001 0.000 2.531 40 V HA 0.653 4.773 4.120 -0.000 0.000 0.301 40 V C -1.119 174.997 176.094 0.036 0.000 1.034 40 V CA -0.550 61.778 62.300 0.046 0.000 0.865 40 V CB 1.194 33.056 31.823 0.064 0.000 0.995 40 V HN 0.719 nan 8.190 nan 0.000 0.424 41 I N 6.576 127.175 120.570 0.047 0.000 2.406 41 I HA 0.924 5.094 4.170 -0.000 0.000 0.290 41 I C 0.439 176.704 176.117 0.246 0.000 0.999 41 I CA -0.123 61.141 61.300 -0.060 0.000 1.124 41 I CB 1.847 39.470 38.000 -0.628 0.000 1.289 41 I HN 0.879 nan 8.210 nan 0.000 0.441 42 G N 2.431 111.341 108.800 0.183 0.000 2.358 42 G HA2 0.150 4.110 3.960 -0.000 0.000 0.301 42 G HA3 0.150 4.110 3.960 -0.000 0.000 0.301 42 G C 0.122 175.110 174.900 0.147 0.000 1.539 42 G CA -0.052 45.207 45.100 0.266 0.000 0.893 42 G HN 0.588 nan 8.290 nan 0.000 0.636 43 S N -0.990 114.789 115.700 0.133 0.000 2.447 43 S HA -0.045 4.425 4.470 -0.000 0.000 0.233 43 S C 1.168 175.803 174.600 0.058 0.000 1.006 43 S CA 1.573 59.819 58.200 0.076 0.000 0.957 43 S CB 0.026 63.265 63.200 0.065 0.000 0.773 43 S HN 0.591 nan 8.310 nan 0.000 0.507 44 Q N -0.131 119.714 119.800 0.076 0.000 2.155 44 Q HA 0.531 4.871 4.340 -0.000 0.000 0.273 44 Q C 1.097 177.080 176.000 -0.028 0.000 0.857 44 Q CA 0.142 55.954 55.803 0.014 0.000 1.116 44 Q CB 0.798 29.542 28.738 0.009 0.000 1.209 44 Q HN 0.605 nan 8.270 nan 0.000 0.460 45 A N 0.403 123.246 122.820 0.039 0.000 2.167 45 A HA -0.114 4.206 4.320 -0.000 0.000 0.214 45 A C 1.456 179.068 177.584 0.046 0.000 1.151 45 A CA 0.721 52.825 52.037 0.111 0.000 0.735 45 A CB 0.074 19.157 19.000 0.138 0.000 0.802 45 A HN 0.276 nan 8.150 nan 0.000 0.467 46 D N 0.613 120.994 120.400 -0.032 0.000 2.221 46 D HA -0.143 4.497 4.640 -0.000 0.000 0.204 46 D C 2.068 178.289 176.300 -0.132 0.000 0.982 46 D CA 1.280 55.249 54.000 -0.052 0.000 0.857 46 D CB -0.091 40.679 40.800 -0.049 0.000 0.934 46 D HN 0.483 nan 8.370 nan 0.000 0.475 47 A N 0.140 122.782 122.820 -0.297 0.000 2.076 47 A HA -0.153 4.167 4.320 -0.000 0.000 0.220 47 A C 1.617 178.887 177.584 -0.524 0.000 1.160 47 A CA 0.865 52.619 52.037 -0.472 0.000 0.653 47 A CB -0.782 17.801 19.000 -0.695 0.000 0.801 47 A HN 0.207 nan 8.150 nan 0.000 0.455 48 F N -1.159 118.745 119.950 -0.078 0.000 2.765 48 F HA 0.084 4.611 4.527 -0.000 0.000 0.302 48 F C 2.041 177.821 175.800 -0.034 0.000 1.111 48 F CA 0.472 58.435 58.000 -0.060 0.000 1.359 48 F CB 0.100 39.047 39.000 -0.088 0.000 1.097 48 F HN 0.141 nan 8.300 nan 0.000 0.577 49 V N 0.786 120.743 119.914 0.072 0.000 2.358 49 V HA -0.076 4.044 4.120 -0.000 0.000 0.246 49 V C -0.658 175.460 176.094 0.041 0.000 1.047 49 V CA 1.513 63.845 62.300 0.053 0.000 1.035 49 V CB -1.283 30.555 31.823 0.024 0.000 0.658 49 V HN 0.065 nan 8.190 nan 0.000 0.452 50 P HA -0.104 nan 4.420 nan 0.000 0.215 50 P C 1.833 179.157 177.300 0.040 0.000 1.157 50 P CA 2.525 65.638 63.100 0.021 0.000 0.868 50 P CB -0.365 31.337 31.700 0.003 0.000 0.788 51 A N -1.384 121.477 122.820 0.070 0.000 2.119 51 A HA -0.035 4.285 4.320 -0.000 0.000 0.217 51 A C 1.926 179.555 177.584 0.074 0.000 1.153 51 A CA 1.066 53.153 52.037 0.084 0.000 0.692 51 A CB -1.250 17.833 19.000 0.139 0.000 0.799 51 A HN 0.162 nan 8.150 nan 0.000 0.458 52 L N -0.518 120.751 121.223 0.076 0.000 2.693 52 L HA 0.138 4.478 4.340 -0.000 0.000 0.235 52 L C 0.382 177.272 176.870 0.033 0.000 1.127 52 L CA -0.070 54.801 54.840 0.052 0.000 0.914 52 L CB 0.486 42.580 42.059 0.058 0.000 1.193 52 L HN 0.080 nan 8.230 nan 0.000 0.502 53 S N 1.479 117.197 115.700 0.031 0.000 4.087 53 S HA 0.306 4.776 4.470 -0.000 0.000 0.213 53 S C 0.035 174.645 174.600 0.017 0.000 1.415 53 S CA -0.324 57.888 58.200 0.019 0.000 0.893 53 S CB -0.218 62.992 63.200 0.016 0.000 1.529 53 S HN 0.177 nan 8.310 nan 0.000 0.457 54 V N 0.027 119.950 119.914 0.015 0.000 3.141 54 V HA 0.631 4.751 4.120 -0.000 0.000 0.312 54 V C -0.121 175.979 176.094 0.010 0.000 1.157 54 V CA -1.628 60.681 62.300 0.014 0.000 1.041 54 V CB 1.360 33.193 31.823 0.017 0.000 1.071 54 V HN 0.337 nan 8.190 nan 0.000 0.441 55 N N 1.200 119.906 118.700 0.010 0.000 2.357 55 N HA 0.342 5.082 4.740 -0.000 0.000 0.257 55 N C 1.125 176.639 175.510 0.007 0.000 1.250 55 N CA 2.002 55.057 53.050 0.009 0.000 0.862 55 N CB 0.599 39.092 38.487 0.010 0.000 1.066 55 N HN 1.869 nan 8.380 nan 0.000 0.468 56 G N 1.427 110.230 108.800 0.005 0.000 2.175 56 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.244 56 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.244 56 G C -0.399 174.499 174.900 -0.005 0.000 0.982 56 G CA 0.278 45.378 45.100 0.001 0.000 0.641 56 G HN 0.611 nan 8.290 nan 0.000 0.527 57 V N 1.674 121.585 119.914 -0.004 0.000 2.328 57 V HA 0.359 4.479 4.120 -0.000 0.000 0.278 57 V C 0.764 176.852 176.094 -0.009 0.000 1.021 57 V CA -0.210 62.084 62.300 -0.010 0.000 0.838 57 V CB 1.481 33.300 31.823 -0.006 0.000 0.999 57 V HN 0.233 nan 8.190 nan 0.000 0.447 58 D N 2.964 123.355 120.400 -0.015 0.000 2.162 58 D HA 0.058 4.697 4.640 -0.000 0.000 0.205 58 D C 0.463 176.757 176.300 -0.010 0.000 0.964 58 D CA 0.945 54.939 54.000 -0.010 0.000 0.847 58 D CB 0.886 41.680 40.800 -0.010 0.000 0.988 58 D HN 0.639 nan 8.370 nan 0.000 0.480 59 E N 0.245 120.431 120.200 -0.024 0.000 2.292 59 E HA 0.471 4.821 4.350 -0.000 0.000 0.272 59 E C -0.987 175.589 176.600 -0.041 0.000 0.881 59 E CA -0.429 55.956 56.400 -0.024 0.000 0.754 59 E CB 3.000 32.685 29.700 -0.025 0.000 1.201 59 E HN -0.083 nan 8.360 nan 0.000 0.425 60 L N 3.444 124.654 121.223 -0.022 0.000 2.343 60 L HA 0.467 4.807 4.340 -0.000 0.000 0.278 60 L C -1.382 175.482 176.870 -0.010 0.000 0.996 60 L CA -0.906 53.923 54.840 -0.018 0.000 0.831 60 L CB 1.509 43.568 42.059 0.001 0.000 1.232 60 L HN 0.362 nan 8.230 nan 0.000 0.413 61 V N 5.529 125.430 119.914 -0.022 0.000 2.347 61 V HA 0.286 4.406 4.120 -0.000 0.000 0.280 61 V C 0.126 176.222 176.094 0.003 0.000 1.021 61 V CA -0.649 61.650 62.300 -0.001 0.000 0.847 61 V CB 1.744 33.566 31.823 -0.001 0.000 0.990 61 V HN 0.426 nan 8.190 nan 0.000 0.444 62 V N 6.198 126.121 119.914 0.014 0.000 2.389 62 V HA 0.261 4.381 4.120 -0.000 0.000 0.264 62 V C 0.134 176.232 176.094 0.008 0.000 1.049 62 V CA -0.339 61.973 62.300 0.019 0.000 0.932 62 V CB 1.393 33.230 31.823 0.024 0.000 1.011 62 V HN 0.622 nan 8.190 nan 0.000 0.475 63 V N 5.012 124.922 119.914 -0.007 0.000 2.350 63 V HA 0.509 4.629 4.120 -0.000 0.000 0.276 63 V C 0.553 176.637 176.094 -0.017 0.000 1.028 63 V CA -0.722 61.561 62.300 -0.028 0.000 0.860 63 V CB 1.172 32.947 31.823 -0.080 0.000 0.990 63 V HN 0.919 nan 8.190 nan 0.000 0.453 64 K N 3.238 123.634 120.400 -0.007 0.000 2.267 64 K HA 0.750 5.070 4.320 -0.000 0.000 0.282 64 K C 0.378 176.974 176.600 -0.006 0.000 1.078 64 K CA 0.197 56.487 56.287 0.005 0.000 0.903 64 K CB 1.147 33.651 32.500 0.007 0.000 1.111 64 K HN 0.978 nan 8.250 nan 0.000 0.475 65 G N -0.313 108.487 108.800 0.000 0.000 2.938 65 G HA2 0.416 4.376 3.960 -0.000 0.000 0.258 65 G HA3 0.416 4.376 3.960 -0.000 0.000 0.258 65 G C 1.210 176.117 174.900 0.012 0.000 1.356 65 G CA 0.389 45.484 45.100 -0.007 0.000 1.052 65 G HN 0.897 nan 8.290 nan 0.000 0.550 66 S N -1.270 114.432 115.700 0.004 0.000 2.461 66 S HA 0.080 4.550 4.470 -0.000 0.000 0.228 66 S C 1.286 175.897 174.600 0.017 0.000 1.005 66 S CA 0.792 58.995 58.200 0.005 0.000 0.942 66 S CB -0.348 62.846 63.200 -0.009 0.000 0.776 66 S HN 1.004 nan 8.310 nan 0.000 0.514 67 S N 0.151 115.870 115.700 0.031 0.000 2.593 67 S HA 0.636 5.106 4.470 -0.000 0.000 0.297 67 S C 0.861 175.525 174.600 0.107 0.000 1.112 67 S CA -0.951 57.276 58.200 0.045 0.000 1.043 67 S CB 0.886 64.092 63.200 0.010 0.000 1.054 67 S HN 0.188 nan 8.310 nan 0.000 0.516 68 I N 0.649 121.291 120.570 0.119 0.000 2.133 68 I HA -0.044 4.126 4.170 -0.000 0.000 0.238 68 I C 0.604 176.904 176.117 0.305 0.000 1.074 68 I CA 1.201 62.617 61.300 0.193 0.000 1.342 68 I CB -0.170 37.932 38.000 0.169 0.000 1.053 68 I HN 0.618 nan 8.210 nan 0.000 0.404 69 D N -0.489 120.052 120.400 0.234 0.000 2.595 69 D HA 0.198 4.838 4.640 -0.000 0.000 0.268 69 D C -0.590 175.780 176.300 0.116 0.000 1.181 69 D CA -0.614 53.504 54.000 0.197 0.000 1.085 69 D CB 0.293 41.233 40.800 0.233 0.000 1.186 69 D HN -0.148 nan 8.370 nan 0.000 0.621 70 F N 1.592 121.442 119.950 -0.167 0.000 2.623 70 F HA 0.081 4.608 4.527 -0.000 0.000 0.383 70 F C 0.259 175.913 175.800 -0.242 0.000 1.077 70 F CA 0.550 58.291 58.000 -0.431 0.000 1.268 70 F CB 0.245 38.895 39.000 -0.583 0.000 1.053 70 F HN -0.035 nan 8.300 nan 0.000 0.571 71 D N 8.293 127.966 120.400 -1.212 0.000 2.936 71 D HA 0.238 4.878 4.640 -0.000 0.000 0.238 71 D C -2.352 173.199 176.300 -1.247 0.000 1.248 71 D CA -1.807 51.611 54.000 -0.970 0.000 0.903 71 D CB 2.733 43.318 40.800 -0.359 0.000 1.544 71 D HN 0.204 nan 8.370 nan 0.000 0.543 72 P HA -0.046 nan 4.420 nan 0.000 0.219 72 P C 0.668 177.858 177.300 -0.182 0.000 1.150 72 P CA 0.770 63.601 63.100 -0.449 0.000 0.814 72 P CB 0.748 32.433 31.700 -0.025 0.000 0.787 73 D N -0.279 120.028 120.400 -0.156 0.000 2.097 73 D HA -0.092 4.548 4.640 -0.000 0.000 0.197 73 D C 2.159 178.412 176.300 -0.078 0.000 0.984 73 D CA 0.868 54.822 54.000 -0.076 0.000 0.826 73 D CB -0.918 39.844 40.800 -0.063 0.000 0.973 73 D HN -0.060 nan 8.370 nan 0.000 0.460 74 V N 0.695 120.547 119.914 -0.103 0.000 2.287 74 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 74 V C 2.211 178.262 176.094 -0.073 0.000 1.053 74 V CA 1.350 63.612 62.300 -0.064 0.000 1.027 74 V CB -0.547 31.258 31.823 -0.031 0.000 0.646 74 V HN 0.061 nan 8.190 nan 0.000 0.447 75 F N 0.396 120.121 119.950 -0.375 0.000 2.146 75 F HA -0.115 4.412 4.527 -0.000 0.000 0.298 75 F C 2.534 178.083 175.800 -0.419 0.000 1.096 75 F CA 1.873 59.584 58.000 -0.481 0.000 1.275 75 F CB -0.493 38.017 39.000 -0.817 0.000 1.008 75 F HN 0.188 nan 8.300 nan 0.000 0.480 76 E N 0.016 120.142 120.200 -0.123 0.000 2.051 76 E HA -0.222 4.128 4.350 -0.000 0.000 0.192 76 E C 2.343 178.982 176.600 0.063 0.000 0.991 76 E CA 1.100 57.565 56.400 0.108 0.000 0.799 76 E CB -0.190 29.620 29.700 0.182 0.000 0.748 76 E HN 0.307 nan 8.360 nan 0.000 0.449 77 A N 0.469 123.291 122.820 0.005 0.000 1.877 77 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 77 A C 2.383 179.956 177.584 -0.018 0.000 1.186 77 A CA 1.932 53.968 52.037 -0.002 0.000 0.620 77 A CB -0.617 18.372 19.000 -0.020 0.000 0.822 77 A HN 0.281 nan 8.150 nan 0.000 0.443 78 S N -0.455 115.201 115.700 -0.074 0.000 2.356 78 S HA -0.127 4.343 4.470 -0.000 0.000 0.223 78 S C 1.893 176.457 174.600 -0.059 0.000 1.032 78 S CA 1.479 59.616 58.200 -0.104 0.000 1.005 78 S CB -0.519 62.541 63.200 -0.233 0.000 0.867 78 S HN 0.334 nan 8.310 nan 0.000 0.449 79 V N 1.450 121.340 119.914 -0.039 0.000 2.427 79 V HA -0.131 3.989 4.120 -0.000 0.000 0.248 79 V C 2.579 178.726 176.094 0.089 0.000 1.051 79 V CA 1.834 64.164 62.300 0.051 0.000 1.048 79 V CB -0.825 31.110 31.823 0.187 0.000 0.666 79 V HN 0.563 nan 8.190 nan 0.000 0.456 80 S N 0.176 115.939 115.700 0.105 0.000 2.368 80 S HA -0.182 4.287 4.470 -0.000 0.000 0.225 80 S C 2.085 176.738 174.600 0.089 0.000 1.030 80 S CA 1.677 59.954 58.200 0.127 0.000 0.999 80 S CB -0.273 62.996 63.200 0.116 0.000 0.844 80 S HN 0.613 nan 8.310 nan 0.000 0.459 81 A N 0.919 123.769 122.820 0.051 0.000 1.968 81 A HA 0.196 4.516 4.320 -0.000 0.000 0.217 81 A C 2.171 179.785 177.584 0.050 0.000 1.169 81 A CA 0.944 53.003 52.037 0.036 0.000 0.638 81 A CB -0.597 18.410 19.000 0.012 0.000 0.812 81 A HN 0.565 nan 8.150 nan 0.000 0.446 82 L N -0.573 120.692 121.223 0.069 0.000 2.046 82 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 82 L C 2.407 179.373 176.870 0.161 0.000 1.077 82 L CA 1.196 56.123 54.840 0.146 0.000 0.747 82 L CB -0.427 41.684 42.059 0.087 0.000 0.896 82 L HN 0.374 nan 8.230 nan 0.000 0.432 83 I N -0.385 120.235 120.570 0.084 0.000 2.226 83 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 83 I C 2.787 178.939 176.117 0.059 0.000 1.100 83 I CA 1.134 62.460 61.300 0.044 0.000 1.374 83 I CB -0.472 37.516 38.000 -0.021 0.000 1.057 83 I HN 0.196 nan 8.210 nan 0.000 0.413 84 A N 0.744 123.604 122.820 0.066 0.000 1.908 84 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 84 A C 2.502 180.079 177.584 -0.011 0.000 1.181 84 A CA 2.121 54.182 52.037 0.041 0.000 0.627 84 A CB -0.841 18.181 19.000 0.036 0.000 0.818 84 A HN 0.450 nan 8.150 nan 0.000 0.445 85 A N -1.906 120.884 122.820 -0.050 0.000 1.929 85 A HA -0.075 4.245 4.320 -0.000 0.000 0.216 85 A C 1.945 179.331 177.584 -0.330 0.000 1.176 85 A CA 1.353 53.265 52.037 -0.210 0.000 0.628 85 A CB -0.576 18.243 19.000 -0.301 0.000 0.816 85 A HN 0.675 nan 8.150 nan 0.000 0.444 86 H N -0.919 118.145 119.070 -0.009 0.000 2.622 86 H HA 0.104 4.660 4.556 -0.000 0.000 0.269 86 H C -0.168 175.150 175.328 -0.017 0.000 0.977 86 H CA 0.292 56.331 56.048 -0.014 0.000 1.179 86 H CB 0.189 29.939 29.762 -0.019 0.000 1.458 86 H HN 0.464 nan 8.280 nan 0.000 0.531 87 N N 1.193 119.933 118.700 0.066 0.000 2.727 87 N HA -0.108 4.632 4.740 -0.000 0.000 0.249 87 N C -2.522 173.002 175.510 0.022 0.000 1.048 87 N CA 0.328 53.398 53.050 0.033 0.000 0.714 87 N CB -1.037 37.463 38.487 0.022 0.000 0.959 87 N HN 0.415 nan 8.380 nan 0.000 0.544 88 P HA 0.145 nan 4.420 nan 0.000 0.275 88 P C 0.582 177.859 177.300 -0.039 0.000 1.228 88 P CA -0.168 62.923 63.100 -0.015 0.000 0.786 88 P CB 0.911 32.587 31.700 -0.040 0.000 0.927 89 S N 0.349 116.039 115.700 -0.017 0.000 2.395 89 S HA 0.053 4.523 4.470 -0.000 0.000 0.225 89 S C 0.895 175.472 174.600 -0.039 0.000 1.027 89 S CA 0.514 58.712 58.200 -0.002 0.000 0.965 89 S CB 0.008 63.238 63.200 0.050 0.000 0.812 89 S HN 0.369 nan 8.310 nan 0.000 0.482 90 V N 1.746 121.629 119.914 -0.051 0.000 2.709 90 V HA 0.503 4.623 4.120 -0.000 0.000 0.308 90 V C -0.848 175.176 176.094 -0.116 0.000 1.062 90 V CA -0.770 61.466 62.300 -0.106 0.000 0.901 90 V CB 2.041 33.816 31.823 -0.081 0.000 1.003 90 V HN -0.015 nan 8.190 nan 0.000 0.425 91 V N 5.575 125.401 119.914 -0.146 0.000 2.409 91 V HA 0.510 4.630 4.120 -0.000 0.000 0.291 91 V C -0.398 175.637 176.094 -0.099 0.000 1.020 91 V CA -0.474 61.758 62.300 -0.114 0.000 0.848 91 V CB 1.679 33.429 31.823 -0.122 0.000 0.990 91 V HN 0.648 nan 8.190 nan 0.000 0.430 92 L N 6.032 127.205 121.223 -0.082 0.000 2.287 92 L HA 0.584 4.924 4.340 -0.000 0.000 0.287 92 L C -0.953 175.898 176.870 -0.032 0.000 1.022 92 L CA -0.503 54.286 54.840 -0.084 0.000 0.814 92 L CB 1.492 43.478 42.059 -0.122 0.000 1.217 92 L HN 0.382 nan 8.230 nan 0.000 0.420 93 L N 5.540 126.755 121.223 -0.013 0.000 2.330 93 L HA 0.661 5.001 4.340 -0.000 0.000 0.271 93 L C -2.205 174.676 176.870 0.018 0.000 1.013 93 L CA -1.932 52.925 54.840 0.028 0.000 0.816 93 L CB 1.454 43.534 42.059 0.034 0.000 1.287 93 L HN 0.306 nan 8.230 nan 0.000 0.435 94 P HA 0.069 nan 4.420 nan 0.000 0.275 94 P C -0.822 176.503 177.300 0.042 0.000 1.227 94 P CA -0.205 62.912 63.100 0.029 0.000 0.781 94 P CB 0.401 32.104 31.700 0.004 0.000 0.906 95 H N 1.626 120.678 119.070 -0.029 0.000 2.998 95 H HA 0.278 4.834 4.556 -0.000 0.000 0.241 95 H C 0.064 175.362 175.328 -0.049 0.000 1.852 95 H CA 0.162 56.187 56.048 -0.038 0.000 1.419 95 H CB -0.777 28.974 29.762 -0.019 0.000 1.793 95 H HN 0.280 nan 8.280 nan 0.000 0.553 96 S N 0.604 116.177 115.700 -0.212 0.000 2.689 96 S HA 0.264 4.734 4.470 -0.000 0.000 0.306 96 S C 1.197 175.624 174.600 -0.289 0.000 1.104 96 S CA -0.571 57.503 58.200 -0.211 0.000 0.973 96 S CB 1.372 64.474 63.200 -0.163 0.000 1.121 96 S HN 0.148 nan 8.310 nan 0.000 0.523 97 V N 1.280 121.046 119.914 -0.247 0.000 2.332 97 V HA -0.182 3.938 4.120 -0.000 0.000 0.248 97 V C 2.120 177.998 176.094 -0.360 0.000 1.055 97 V CA 2.395 64.548 62.300 -0.244 0.000 1.038 97 V CB -1.068 30.655 31.823 -0.167 0.000 0.651 97 V HN 0.857 nan 8.190 nan 0.000 0.450 98 D N 0.186 120.275 120.400 -0.520 0.000 2.092 98 D HA -0.141 4.499 4.640 -0.000 0.000 0.193 98 D C 2.465 178.241 176.300 -0.873 0.000 0.994 98 D CA 1.876 55.200 54.000 -1.127 0.000 0.828 98 D CB -0.435 39.697 40.800 -1.113 0.000 0.963 98 D HN 0.371 nan 8.370 nan 0.000 0.450 99 S N 0.249 115.705 115.700 -0.407 0.000 2.383 99 S HA -0.102 4.368 4.470 -0.000 0.000 0.229 99 S C 2.129 176.596 174.600 -0.222 0.000 1.030 99 S CA 0.462 58.527 58.200 -0.225 0.000 1.002 99 S CB -0.269 62.828 63.200 -0.172 0.000 0.829 99 S HN 0.279 nan 8.310 nan 0.000 0.467 100 L N 0.828 121.917 121.223 -0.224 0.000 2.187 100 L HA -0.123 4.217 4.340 -0.000 0.000 0.213 100 L C 2.596 179.454 176.870 -0.022 0.000 1.100 100 L CA 1.256 56.016 54.840 -0.133 0.000 0.765 100 L CB -1.176 40.787 42.059 -0.159 0.000 0.904 100 L HN 0.432 nan 8.230 nan 0.000 0.437 101 G N -0.979 107.840 108.800 0.032 0.000 2.534 101 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.217 101 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.217 101 G C 1.153 176.284 174.900 0.387 0.000 1.128 101 G CA 1.023 46.272 45.100 0.248 0.000 0.784 101 G HN 0.665 nan 8.290 nan 0.000 0.542 102 Y N -3.956 116.445 120.300 0.168 0.000 2.472 102 Y HA 0.588 5.138 4.550 0.000 0.000 0.283 102 Y C 2.208 178.168 175.900 0.101 0.000 1.038 102 Y CA 0.341 58.537 58.100 0.160 0.000 1.126 102 Y CB -0.199 38.416 38.460 0.258 0.000 1.374 102 Y HN 0.056 nan 8.280 nan 0.000 0.576 103 A N 1.868 124.346 122.820 -0.571 0.000 1.892 103 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 103 A C 2.310 179.684 177.584 -0.350 0.000 1.188 103 A CA 3.122 54.879 52.037 -0.467 0.000 0.631 103 A CB -1.276 17.640 19.000 -0.139 0.000 0.822 103 A HN 0.749 nan 8.150 nan 0.000 0.447 104 S N -1.365 114.190 115.700 -0.241 0.000 2.489 104 S HA -0.032 4.438 4.470 -0.000 0.000 0.228 104 S C 1.956 176.372 174.600 -0.307 0.000 0.995 104 S CA 1.238 59.161 58.200 -0.461 0.000 0.934 104 S CB -0.351 62.813 63.200 -0.060 0.000 0.771 104 S HN 0.543 nan 8.310 nan 0.000 0.522 105 S N 1.486 117.106 115.700 -0.134 0.000 2.357 105 S HA 0.020 4.490 4.470 -0.000 0.000 0.221 105 S C 1.758 176.320 174.600 -0.064 0.000 1.031 105 S CA 0.924 59.093 58.200 -0.053 0.000 0.982 105 S CB -0.669 62.558 63.200 0.046 0.000 0.853 105 S HN 0.459 nan 8.310 nan 0.000 0.458 106 L N 1.985 123.193 121.223 -0.025 0.000 2.051 106 L HA -0.052 4.288 4.340 -0.000 0.000 0.214 106 L C 2.383 179.224 176.870 -0.048 0.000 1.076 106 L CA 2.335 57.196 54.840 0.034 0.000 0.758 106 L CB -0.990 41.142 42.059 0.123 0.000 0.890 106 L HN 0.372 nan 8.230 nan 0.000 0.433 107 A N -2.288 120.385 122.820 -0.244 0.000 2.067 107 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 107 A C 2.297 179.746 177.584 -0.226 0.000 1.156 107 A CA 1.291 53.162 52.037 -0.277 0.000 0.683 107 A CB -0.531 17.978 19.000 -0.818 0.000 0.808 107 A HN 0.503 nan 8.150 nan 0.000 0.455 108 S N -0.016 115.561 115.700 -0.206 0.000 2.428 108 S HA -0.069 4.401 4.470 -0.000 0.000 0.230 108 S C 1.823 176.351 174.600 -0.120 0.000 1.014 108 S CA 1.142 59.264 58.200 -0.131 0.000 0.957 108 S CB -0.091 63.051 63.200 -0.095 0.000 0.784 108 S HN 0.601 nan 8.310 nan 0.000 0.499 109 K N 1.041 121.359 120.400 -0.136 0.000 2.167 109 K HA 0.017 4.337 4.320 -0.000 0.000 0.203 109 K C 0.862 177.347 176.600 -0.192 0.000 1.052 109 K CA 0.988 57.197 56.287 -0.130 0.000 0.956 109 K CB 0.015 32.456 32.500 -0.097 0.000 0.735 109 K HN 0.490 nan 8.250 nan 0.000 0.451 110 T N -3.008 111.349 114.554 -0.329 0.000 2.926 110 T HA 0.412 4.762 4.350 -0.000 0.000 0.289 110 T C 0.530 174.991 174.700 -0.398 0.000 1.054 110 T CA -0.969 60.843 62.100 -0.480 0.000 1.015 110 T CB 1.885 70.120 68.868 -1.055 0.000 1.167 110 T HN 0.054 nan 8.240 nan 0.000 0.526 111 G N 0.768 109.389 108.800 -0.299 0.000 3.541 111 G HA2 0.410 4.370 3.960 -0.000 0.000 0.253 111 G HA3 0.410 4.370 3.960 -0.000 0.000 0.253 111 G C -0.872 174.043 174.900 0.024 0.000 1.017 111 G CA -0.297 44.741 45.100 -0.102 0.000 1.832 111 G HN 0.502 nan 8.290 nan 0.000 0.649 112 Y N 0.416 120.728 120.300 0.020 0.000 2.334 112 Y HA 0.537 5.087 4.550 -0.000 0.000 0.328 112 Y C 1.131 177.073 175.900 0.069 0.000 1.130 112 Y CA -1.643 56.472 58.100 0.025 0.000 1.163 112 Y CB 1.176 39.638 38.460 0.002 0.000 1.207 112 Y HN 0.276 nan 8.280 nan 0.000 0.471 113 G N 1.922 110.859 108.800 0.230 0.000 2.484 113 G HA2 0.243 4.203 3.960 -0.000 0.000 0.235 113 G HA3 0.243 4.203 3.960 -0.000 0.000 0.235 113 G C -1.556 173.466 174.900 0.203 0.000 1.282 113 G CA 0.168 45.388 45.100 0.200 0.000 0.857 113 G HN 0.442 nan 8.290 nan 0.000 0.571 114 F N 1.028 121.045 119.950 0.113 0.000 2.623 114 F HA 0.620 5.147 4.527 -0.000 0.000 0.323 114 F C -0.417 175.497 175.800 0.190 0.000 1.158 114 F CA -0.715 57.329 58.000 0.072 0.000 1.030 114 F CB 1.580 40.627 39.000 0.078 0.000 1.280 114 F HN 0.867 nan 8.300 nan 0.000 0.474 115 A N 2.770 125.283 122.820 -0.512 0.000 2.594 115 A HA 0.804 5.124 4.320 -0.000 0.000 0.295 115 A C -0.974 176.217 177.584 -0.655 0.000 1.071 115 A CA -0.220 51.531 52.037 -0.476 0.000 0.685 115 A CB 1.580 20.556 19.000 -0.039 0.000 1.285 115 A HN 1.019 nan 8.150 nan 0.000 0.405 116 T N -1.769 112.468 114.554 -0.527 0.000 2.924 116 T HA 0.604 4.954 4.350 -0.000 0.000 0.291 116 T C -0.168 174.277 174.700 -0.425 0.000 1.045 116 T CA 0.355 62.198 62.100 -0.428 0.000 1.015 116 T CB 1.531 70.224 68.868 -0.292 0.000 1.103 116 T HN 1.357 nan 8.240 nan 0.000 0.496 117 D N 0.140 120.179 120.400 -0.601 0.000 2.689 117 D HA -0.148 4.492 4.640 -0.000 0.000 0.237 117 D C -0.412 175.775 176.300 -0.189 0.000 1.148 117 D CA 0.396 54.042 54.000 -0.590 0.000 0.656 117 D CB -1.375 38.951 40.800 -0.789 0.000 1.050 117 D HN 0.574 nan 8.370 nan 0.000 0.426 118 V N 1.699 121.528 119.914 -0.140 0.000 2.530 118 V HA 0.230 4.350 4.120 -0.000 0.000 0.282 118 V C 1.035 177.186 176.094 0.094 0.000 1.048 118 V CA 0.324 62.550 62.300 -0.124 0.000 0.997 118 V CB 0.990 32.750 31.823 -0.105 0.000 0.987 118 V HN 0.331 nan 8.190 nan 0.000 0.477 119 Y N 3.385 123.731 120.300 0.077 0.000 2.563 119 Y HA 0.656 5.205 4.550 -0.000 0.000 0.250 119 Y C -0.043 175.874 175.900 0.030 0.000 1.126 119 Y CA -0.905 57.236 58.100 0.068 0.000 1.231 119 Y CB -0.013 38.418 38.460 -0.048 0.000 1.288 119 Y HN 0.315 nan 8.280 nan 0.000 0.537 120 I N 1.362 121.960 120.570 0.048 0.000 2.619 120 I HA 0.621 4.791 4.170 -0.000 0.000 0.292 120 I C -1.457 174.727 176.117 0.112 0.000 1.100 120 I CA -1.395 59.974 61.300 0.115 0.000 1.043 120 I CB 2.717 40.728 38.000 0.019 0.000 1.239 120 I HN -0.135 nan 8.210 nan 0.000 0.420 121 V N 5.688 125.707 119.914 0.174 0.000 2.851 121 V HA 0.652 4.772 4.120 -0.000 0.000 0.307 121 V C -1.492 174.612 176.094 0.016 0.000 1.129 121 V CA 0.079 62.400 62.300 0.035 0.000 0.932 121 V CB 2.385 34.179 31.823 -0.048 0.000 1.024 121 V HN 1.005 nan 8.190 nan 0.000 0.426 122 E N 4.597 124.762 120.200 -0.058 0.000 2.423 122 E HA 0.474 4.824 4.350 -0.000 0.000 0.280 122 E C -2.103 174.411 176.600 -0.143 0.000 1.030 122 E CA -0.947 55.431 56.400 -0.036 0.000 0.812 122 E CB 1.743 31.460 29.700 0.029 0.000 1.313 122 E HN 0.503 nan 8.360 nan 0.000 0.456 123 Y N 0.747 121.065 120.300 0.030 0.000 2.326 123 Y HA 0.249 4.799 4.550 -0.000 0.000 0.337 123 Y C -0.070 175.845 175.900 0.025 0.000 1.023 123 Y CA -0.387 57.730 58.100 0.028 0.000 1.143 123 Y CB 1.990 40.461 38.460 0.019 0.000 1.183 123 Y HN 0.349 nan 8.280 nan 0.000 0.485 124 Q N 3.351 123.263 119.800 0.186 0.000 2.466 124 Q HA 0.379 4.719 4.340 -0.000 0.000 0.242 124 Q C 0.677 176.757 176.000 0.133 0.000 1.046 124 Q CA 0.028 55.904 55.803 0.121 0.000 0.841 124 Q CB 1.395 30.174 28.738 0.067 0.000 1.193 124 Q HN 1.039 nan 8.270 nan 0.000 0.508 125 G N 3.132 111.997 108.800 0.109 0.000 2.565 125 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.295 125 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.295 125 G C 0.172 175.119 174.900 0.078 0.000 1.165 125 G CA 0.323 45.465 45.100 0.070 0.000 0.977 125 G HN 0.650 nan 8.290 nan 0.000 0.546 126 D N 1.692 122.140 120.400 0.079 0.000 2.363 126 D HA 0.297 4.937 4.640 -0.000 0.000 0.214 126 D C 0.629 177.099 176.300 0.282 0.000 1.093 126 D CA 0.380 54.419 54.000 0.065 0.000 0.837 126 D CB 0.740 41.547 40.800 0.012 0.000 0.948 126 D HN 0.372 nan 8.370 nan 0.000 0.507 127 E N 1.101 121.484 120.200 0.304 0.000 2.115 127 E HA 0.221 4.571 4.350 -0.000 0.000 0.282 127 E C -0.854 175.859 176.600 0.188 0.000 0.987 127 E CA -0.720 55.825 56.400 0.241 0.000 0.797 127 E CB 0.793 30.567 29.700 0.123 0.000 1.086 127 E HN -0.095 nan 8.360 nan 0.000 0.397 128 L N 5.515 126.776 121.223 0.064 0.000 2.418 128 L HA 0.276 4.616 4.340 -0.000 0.000 0.274 128 L C -1.211 175.665 176.870 0.010 0.000 1.135 128 L CA 0.042 54.737 54.840 -0.241 0.000 0.870 128 L CB 0.726 42.657 42.059 -0.213 0.000 1.154 128 L HN 0.376 nan 8.230 nan 0.000 0.462 129 V N 5.713 125.586 119.914 -0.069 0.000 2.443 129 V HA 0.798 4.918 4.120 -0.000 0.000 0.293 129 V C 0.065 176.139 176.094 -0.033 0.000 1.021 129 V CA -0.414 61.858 62.300 -0.046 0.000 0.848 129 V CB 1.089 32.880 31.823 -0.052 0.000 0.998 129 V HN 0.970 nan 8.190 nan 0.000 0.424 130 A N 3.469 126.278 122.820 -0.019 0.000 2.350 130 A HA 0.925 5.245 4.320 -0.000 0.000 0.324 130 A C -0.107 177.401 177.584 -0.127 0.000 1.118 130 A CA -0.542 51.481 52.037 -0.024 0.000 0.783 130 A CB 1.536 20.608 19.000 0.120 0.000 1.236 130 A HN 0.685 nan 8.150 nan 0.000 0.457 131 T N 1.982 116.421 114.554 -0.191 0.000 2.824 131 T HA 0.661 5.011 4.350 -0.000 0.000 0.282 131 T C -0.016 174.320 174.700 -0.606 0.000 0.993 131 T CA -0.599 61.310 62.100 -0.317 0.000 0.967 131 T CB 1.179 69.887 68.868 -0.268 0.000 0.960 131 T HN 0.915 nan 8.240 nan 0.000 0.441 132 R N 0.770 120.949 120.500 -0.536 0.000 2.987 132 R HA 0.873 5.213 4.340 -0.000 0.000 0.248 132 R C -0.026 176.111 176.300 -0.271 0.000 1.264 132 R CA -1.172 54.581 56.100 -0.577 0.000 1.026 132 R CB 0.690 30.809 30.300 -0.301 0.000 1.286 132 R HN 0.652 nan 8.270 nan 0.000 0.483 133 G N -1.051 107.768 108.800 0.030 0.000 2.502 133 G HA2 0.565 4.525 3.960 -0.000 0.000 0.305 133 G HA3 0.565 4.525 3.960 -0.000 0.000 0.305 133 G C -0.812 174.087 174.900 -0.001 0.000 1.190 133 G CA -0.516 44.666 45.100 0.137 0.000 0.933 133 G HN 0.702 nan 8.290 nan 0.000 0.503 134 G N -2.186 106.620 108.800 0.010 0.000 2.659 134 G HA2 0.510 4.470 3.960 -0.000 0.000 0.296 134 G HA3 0.510 4.470 3.960 -0.000 0.000 0.296 134 G C -0.951 173.954 174.900 0.008 0.000 1.369 134 G CA -0.800 44.236 45.100 -0.106 0.000 0.937 134 G HN 0.789 nan 8.290 nan 0.000 0.485 135 Y N -0.035 120.273 120.300 0.013 0.000 3.001 135 Y HA -0.273 4.277 4.550 -0.000 0.000 0.187 135 Y C 1.232 177.140 175.900 0.013 0.000 1.462 135 Y CA 0.811 58.919 58.100 0.012 0.000 0.936 135 Y CB -1.076 37.390 38.460 0.010 0.000 1.337 135 Y HN 0.941 nan 8.280 nan 0.000 0.428 136 N N 0.790 119.544 118.700 0.090 0.000 2.725 136 N HA -0.266 4.474 4.740 -0.000 0.000 0.251 136 N C -0.059 175.486 175.510 0.058 0.000 1.031 136 N CA 1.680 54.767 53.050 0.062 0.000 0.720 136 N CB -0.402 38.124 38.487 0.064 0.000 0.930 136 N HN 0.589 nan 8.380 nan 0.000 0.543 137 Q N -2.665 117.171 119.800 0.060 0.000 2.475 137 Q HA -0.260 4.080 4.340 -0.000 0.000 0.280 137 Q C 0.430 176.469 176.000 0.064 0.000 1.234 137 Q CA 1.541 57.379 55.803 0.057 0.000 0.873 137 Q CB -1.763 26.981 28.738 0.010 0.000 1.256 137 Q HN 0.765 nan 8.270 nan 0.000 0.475 138 K N -0.263 120.197 120.400 0.100 0.000 2.323 138 K HA 0.131 4.451 4.320 -0.000 0.000 0.197 138 K C 1.192 177.850 176.600 0.097 0.000 1.043 138 K CA 1.147 57.488 56.287 0.091 0.000 0.997 138 K CB 0.641 33.199 32.500 0.096 0.000 0.807 138 K HN 0.326 nan 8.250 nan 0.000 0.497 139 V N -1.476 118.515 119.914 0.129 0.000 3.141 139 V HA 0.487 4.607 4.120 -0.000 0.000 0.312 139 V C -1.163 174.998 176.094 0.112 0.000 1.157 139 V CA -1.388 60.980 62.300 0.115 0.000 1.041 139 V CB 1.824 33.734 31.823 0.145 0.000 1.071 139 V HN -0.111 nan 8.190 nan 0.000 0.441 140 N N 0.524 119.278 118.700 0.089 0.000 2.430 140 N HA 0.709 5.449 4.740 -0.000 0.000 0.292 140 N C -0.919 174.596 175.510 0.007 0.000 1.051 140 N CA -0.323 52.767 53.050 0.066 0.000 0.917 140 N CB 1.780 40.306 38.487 0.064 0.000 1.164 140 N HN 0.703 nan 8.380 nan 0.000 0.484 141 V N 1.169 121.054 119.914 -0.049 0.000 2.378 141 V HA 0.311 4.431 4.120 -0.000 0.000 0.288 141 V C 0.137 176.157 176.094 -0.124 0.000 1.016 141 V CA -0.804 61.451 62.300 -0.075 0.000 0.840 141 V CB 1.373 33.142 31.823 -0.090 0.000 0.994 141 V HN 0.583 nan 8.190 nan 0.000 0.431 142 E N 3.989 124.124 120.200 -0.108 0.000 2.156 142 E HA 0.642 4.992 4.350 -0.000 0.000 0.279 142 E C -0.951 175.550 176.600 -0.166 0.000 0.965 142 E CA -0.480 55.842 56.400 -0.130 0.000 0.789 142 E CB 1.914 31.558 29.700 -0.093 0.000 1.098 142 E HN 0.668 nan 8.360 nan 0.000 0.397 143 V N 1.366 121.139 119.914 -0.234 0.000 2.914 143 V HA 0.669 4.789 4.120 -0.000 0.000 0.314 143 V C -0.889 174.886 176.094 -0.532 0.000 1.084 143 V CA -0.829 61.251 62.300 -0.367 0.000 0.963 143 V CB 1.903 33.469 31.823 -0.429 0.000 1.025 143 V HN 0.770 nan 8.190 nan 0.000 0.432 144 D N 1.590 121.613 120.400 -0.629 0.000 2.687 144 D HA 0.625 5.265 4.640 -0.000 0.000 0.264 144 D C -0.946 174.764 176.300 -0.985 0.000 1.091 144 D CA -0.952 52.620 54.000 -0.713 0.000 1.123 144 D CB 1.440 42.099 40.800 -0.235 0.000 1.407 144 D HN 0.461 nan 8.370 nan 0.000 0.591 145 F N -0.695 119.249 119.950 -0.011 0.000 2.646 145 F HA 0.324 4.852 4.527 0.000 0.000 0.336 145 F C -2.296 173.519 175.800 0.026 0.000 1.437 145 F CA -1.720 56.287 58.000 0.011 0.000 1.142 145 F CB 1.212 40.220 39.000 0.013 0.000 1.530 145 F HN -0.104 nan 8.300 nan 0.000 0.591 146 P HA 0.122 nan 4.420 nan 0.000 0.263 146 P C 0.975 178.335 177.300 0.099 0.000 1.195 146 P CA 1.024 64.173 63.100 0.082 0.000 0.762 146 P CB 1.056 32.778 31.700 0.035 0.000 0.799 147 G N 2.295 111.153 108.800 0.096 0.000 2.162 147 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.260 147 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.260 147 G C 0.037 174.998 174.900 0.101 0.000 0.976 147 G CA -0.122 45.030 45.100 0.085 0.000 0.655 147 G HN 0.538 nan 8.290 nan 0.000 0.533 148 K N 1.260 121.740 120.400 0.133 0.000 2.264 148 K HA 0.487 4.807 4.320 -0.000 0.000 0.277 148 K C 1.444 178.108 176.600 0.107 0.000 1.067 148 K CA 0.298 56.667 56.287 0.136 0.000 0.900 148 K CB 1.363 33.966 32.500 0.173 0.000 1.124 148 K HN 0.412 nan 8.250 nan 0.000 0.469 149 S N 0.800 116.558 115.700 0.097 0.000 2.489 149 S HA -0.005 4.465 4.470 -0.000 0.000 0.228 149 S C 0.556 175.180 174.600 0.041 0.000 0.995 149 S CA 0.314 58.557 58.200 0.071 0.000 0.934 149 S CB 0.095 63.335 63.200 0.067 0.000 0.771 149 S HN 0.413 nan 8.310 nan 0.000 0.522 150 T N 1.805 116.383 114.554 0.039 0.000 2.841 150 T HA 0.624 4.974 4.350 -0.000 0.000 0.285 150 T C -1.180 173.447 174.700 -0.122 0.000 0.991 150 T CA -0.543 61.501 62.100 -0.093 0.000 0.966 150 T CB 1.932 70.635 68.868 -0.274 0.000 0.962 150 T HN 0.033 nan 8.240 nan 0.000 0.438 151 V N 3.717 123.502 119.914 -0.216 0.000 2.487 151 V HA 0.464 4.584 4.120 -0.000 0.000 0.298 151 V C -0.227 175.692 176.094 -0.290 0.000 1.028 151 V CA -0.799 61.301 62.300 -0.333 0.000 0.860 151 V CB 1.906 33.342 31.823 -0.645 0.000 0.991 151 V HN 0.724 nan 8.190 nan 0.000 0.427 152 V N 6.849 126.666 119.914 -0.162 0.000 2.370 152 V HA 0.492 4.612 4.120 -0.000 0.000 0.279 152 V C -0.146 175.927 176.094 -0.035 0.000 1.029 152 V CA -0.323 61.955 62.300 -0.037 0.000 0.870 152 V CB 1.311 33.219 31.823 0.141 0.000 0.984 152 V HN 0.618 nan 8.190 nan 0.000 0.451 153 L N 4.548 125.702 121.223 -0.116 0.000 2.346 153 L HA 0.661 5.001 4.340 -0.000 0.000 0.274 153 L C 0.358 177.171 176.870 -0.095 0.000 1.007 153 L CA -0.526 54.214 54.840 -0.166 0.000 0.818 153 L CB 2.461 44.402 42.059 -0.196 0.000 1.284 153 L HN 0.724 nan 8.230 nan 0.000 0.424 154 T N 0.194 114.682 114.554 -0.110 0.000 2.837 154 T HA 0.635 4.985 4.350 -0.000 0.000 0.285 154 T C -0.335 174.341 174.700 -0.040 0.000 0.984 154 T CA -0.660 61.431 62.100 -0.015 0.000 1.049 154 T CB 1.304 70.252 68.868 0.134 0.000 0.947 154 T HN 0.224 nan 8.240 nan 0.000 0.472 155 I N 2.621 123.200 120.570 0.016 0.000 2.378 155 I HA 0.389 4.559 4.170 -0.000 0.000 0.291 155 I C 0.643 176.840 176.117 0.134 0.000 0.992 155 I CA -0.939 60.386 61.300 0.042 0.000 1.154 155 I CB 1.681 39.659 38.000 -0.037 0.000 1.315 155 I HN 0.845 nan 8.210 nan 0.000 0.448 156 R N 7.433 128.036 120.500 0.173 0.000 2.484 156 R HA 0.176 4.516 4.340 -0.000 0.000 0.293 156 R C -2.323 174.079 176.300 0.170 0.000 1.023 156 R CA -0.790 55.410 56.100 0.166 0.000 1.037 156 R CB 0.363 30.763 30.300 0.167 0.000 0.951 156 R HN 0.274 nan 8.270 nan 0.000 0.418 157 P HA 0.011 nan 4.420 nan 0.000 0.269 157 P C -0.588 176.743 177.300 0.052 0.000 1.215 157 P CA 0.158 63.307 63.100 0.082 0.000 0.780 157 P CB 0.768 32.494 31.700 0.043 0.000 0.898 158 S N -1.123 114.601 115.700 0.040 0.000 3.635 158 S HA -0.114 4.356 4.470 -0.000 0.000 0.328 158 S C 0.814 175.395 174.600 -0.031 0.000 1.135 158 S CA 0.824 59.025 58.200 0.002 0.000 0.942 158 S CB -1.977 61.211 63.200 -0.021 0.000 0.930 158 S HN 0.353 nan 8.310 nan 0.000 0.512 159 V N -1.880 118.018 119.914 -0.027 0.000 2.996 159 V HA 0.337 4.457 4.120 -0.000 0.000 0.235 159 V C 0.544 176.441 176.094 -0.328 0.000 1.205 159 V CA 0.746 62.920 62.300 -0.210 0.000 1.225 159 V CB 0.042 31.692 31.823 -0.288 0.000 0.995 159 V HN 0.468 nan 8.190 nan 0.000 0.484 160 F N 1.638 121.595 119.950 0.011 0.000 2.394 160 F HA 0.611 5.138 4.527 -0.000 0.000 0.340 160 F C 0.642 176.444 175.800 0.003 0.000 1.105 160 F CA -0.581 57.424 58.000 0.009 0.000 1.124 160 F CB 0.530 39.535 39.000 0.008 0.000 1.145 160 F HN -0.032 nan 8.300 nan 0.000 0.505 161 K N 4.293 124.781 120.400 0.147 0.000 2.234 161 K HA 0.496 4.816 4.320 -0.000 0.000 0.282 161 K C -2.785 173.867 176.600 0.085 0.000 1.039 161 K CA -1.968 54.367 56.287 0.081 0.000 0.928 161 K CB -0.488 32.039 32.500 0.046 0.000 1.039 161 K HN 0.436 nan 8.250 nan 0.000 0.470 162 P HA 0.197 nan 4.420 nan 0.000 0.272 162 P C -0.497 176.824 177.300 0.036 0.000 1.223 162 P CA -0.690 62.436 63.100 0.044 0.000 0.784 162 P CB 0.450 32.169 31.700 0.031 0.000 0.923 163 L N 0.716 121.957 121.223 0.030 0.000 2.466 163 L HA 0.333 4.673 4.340 -0.000 0.000 0.257 163 L C 1.288 178.170 176.870 0.019 0.000 1.189 163 L CA -0.063 54.791 54.840 0.024 0.000 0.813 163 L CB -1.029 41.042 42.059 0.020 0.000 1.118 163 L HN 0.540 nan 8.230 nan 0.000 0.471 164 E N -0.197 120.013 120.200 0.016 0.000 2.204 164 E HA 0.622 4.972 4.350 -0.000 0.000 0.276 164 E C 0.264 176.871 176.600 0.012 0.000 0.974 164 E CA -0.255 56.153 56.400 0.014 0.000 0.815 164 E CB 1.325 31.033 29.700 0.012 0.000 1.119 164 E HN 1.117 nan 8.360 nan 0.000 0.393 165 G N -0.750 108.057 108.800 0.012 0.000 2.661 165 G HA2 0.464 4.424 3.960 -0.000 0.000 0.685 165 G HA3 0.464 4.424 3.960 -0.000 0.000 0.685 165 G C 0.386 175.293 174.900 0.011 0.000 1.298 165 G CA -0.173 44.934 45.100 0.010 0.000 0.855 165 G HN 1.874 nan 8.290 nan 0.000 0.560 166 A N -0.614 122.212 122.820 0.010 0.000 2.280 166 A HA 1.010 5.330 4.320 -0.000 0.000 0.268 166 A C 1.046 178.636 177.584 0.009 0.000 1.111 166 A CA 0.987 53.030 52.037 0.010 0.000 0.814 166 A CB 0.981 19.986 19.000 0.008 0.000 1.093 166 A HN 2.590 nan 8.150 nan 0.000 0.498 167 G N -1.725 107.080 108.800 0.009 0.000 2.708 167 G HA2 0.535 4.495 3.960 -0.000 0.000 0.289 167 G HA3 0.535 4.495 3.960 -0.000 0.000 0.289 167 G C -0.660 174.244 174.900 0.006 0.000 1.416 167 G CA 0.293 45.397 45.100 0.007 0.000 0.829 167 G HN 1.527 nan 8.290 nan 0.000 0.480 168 S N 0.931 116.633 115.700 0.005 0.000 2.128 168 S HA 0.496 4.965 4.470 -0.000 0.000 0.157 168 S C -2.334 172.269 174.600 0.004 0.000 1.650 168 S CA -0.918 57.285 58.200 0.004 0.000 1.269 168 S CB 0.985 64.188 63.200 0.004 0.000 1.227 168 S HN 0.586 nan 8.310 nan 0.000 0.405 169 P HA 0.215 nan 4.420 nan 0.000 0.272 169 P C -0.251 177.051 177.300 0.004 0.000 1.230 169 P CA -0.347 62.754 63.100 0.002 0.000 0.788 169 P CB 0.692 32.393 31.700 0.001 0.000 0.949 170 V N 2.530 122.447 119.914 0.006 0.000 2.439 170 V HA 0.025 4.145 4.120 -0.000 0.000 0.271 170 V C 0.676 176.777 176.094 0.011 0.000 1.040 170 V CA -0.152 62.154 62.300 0.010 0.000 1.002 170 V CB 0.666 32.497 31.823 0.014 0.000 1.000 170 V HN 0.237 nan 8.190 nan 0.000 0.477 171 V N 5.744 125.664 119.914 0.010 0.000 2.465 171 V HA 0.615 4.735 4.120 -0.000 0.000 0.279 171 V C 0.348 176.451 176.094 0.015 0.000 1.045 171 V CA -0.065 62.242 62.300 0.011 0.000 0.938 171 V CB 1.643 33.471 31.823 0.009 0.000 0.986 171 V HN 1.038 nan 8.190 nan 0.000 0.467 172 S N 3.447 119.159 115.700 0.020 0.000 2.595 172 S HA 0.687 5.157 4.470 -0.000 0.000 0.281 172 S C -1.031 173.581 174.600 0.021 0.000 1.117 172 S CA -1.067 57.147 58.200 0.024 0.000 0.873 172 S CB 1.915 65.139 63.200 0.039 0.000 1.108 172 S HN 0.630 nan 8.310 nan 0.000 0.477 173 N N 0.005 118.715 118.700 0.017 0.000 2.342 173 N HA 0.693 5.433 4.740 -0.000 0.000 0.293 173 N C -0.924 174.593 175.510 0.012 0.000 1.026 173 N CA -0.674 52.384 53.050 0.013 0.000 0.857 173 N CB 2.056 40.547 38.487 0.006 0.000 1.256 173 N HN 0.797 nan 8.380 nan 0.000 0.484 174 V N -1.503 118.418 119.914 0.011 0.000 2.914 174 V HA 0.637 4.757 4.120 -0.000 0.000 0.314 174 V C -0.898 175.194 176.094 -0.003 0.000 1.084 174 V CA -0.979 61.325 62.300 0.005 0.000 0.963 174 V CB 2.160 33.991 31.823 0.013 0.000 1.025 174 V HN 0.427 nan 8.190 nan 0.000 0.432 175 D N 2.429 122.825 120.400 -0.007 0.000 2.255 175 D HA 0.595 5.235 4.640 -0.000 0.000 0.249 175 D C 0.508 176.797 176.300 -0.019 0.000 1.078 175 D CA 0.367 54.360 54.000 -0.012 0.000 0.896 175 D CB 1.914 42.708 40.800 -0.010 0.000 1.194 175 D HN 1.108 nan 8.370 nan 0.000 0.429 176 A N 3.127 125.930 122.820 -0.028 0.000 2.425 176 A HA 0.373 4.693 4.320 -0.000 0.000 0.242 176 A C -2.057 175.510 177.584 -0.029 0.000 1.077 176 A CA -0.852 51.161 52.037 -0.040 0.000 0.781 176 A CB -0.432 18.534 19.000 -0.057 0.000 1.020 176 A HN 0.342 nan 8.150 nan 0.000 0.494 177 P HA 0.107 nan 4.420 nan 0.000 0.267 177 P C -0.389 176.899 177.300 -0.021 0.000 1.200 177 P CA 0.173 63.261 63.100 -0.020 0.000 0.772 177 P CB 0.468 32.158 31.700 -0.016 0.000 0.855 178 S N 1.436 117.126 115.700 -0.016 0.000 3.483 178 S HA 0.287 4.757 4.470 -0.000 0.000 0.274 178 S C -0.082 174.509 174.600 -0.015 0.000 1.289 178 S CA -0.344 57.846 58.200 -0.015 0.000 0.938 178 S CB -0.596 62.596 63.200 -0.012 0.000 1.453 178 S HN 0.140 nan 8.310 nan 0.000 0.494 179 V N 2.004 121.907 119.914 -0.018 0.000 2.656 179 V HA 0.633 4.753 4.120 -0.000 0.000 0.307 179 V C 0.289 176.370 176.094 -0.022 0.000 1.051 179 V CA -1.081 61.209 62.300 -0.018 0.000 0.893 179 V CB 1.471 33.284 31.823 -0.016 0.000 0.999 179 V HN 0.663 nan 8.190 nan 0.000 0.426 180 Q N 1.850 121.638 119.800 -0.020 0.000 2.297 180 Q HA 0.504 4.844 4.340 -0.000 0.000 0.267 180 Q C 0.433 176.416 176.000 -0.027 0.000 1.006 180 Q CA 0.420 56.210 55.803 -0.022 0.000 0.896 180 Q CB 0.829 29.556 28.738 -0.018 0.000 1.186 180 Q HN 0.981 nan 8.270 nan 0.000 0.392 181 S N 1.147 116.825 115.700 -0.036 0.000 2.572 181 S HA 0.210 4.680 4.470 -0.000 0.000 0.279 181 S C 0.617 175.194 174.600 -0.039 0.000 1.341 181 S CA -0.260 57.913 58.200 -0.046 0.000 1.043 181 S CB 0.424 63.585 63.200 -0.065 0.000 0.887 181 S HN 0.729 nan 8.310 nan 0.000 0.516 182 R N 1.506 121.983 120.500 -0.038 0.000 2.356 182 R HA 0.173 4.513 4.340 -0.000 0.000 0.234 182 R C 0.061 176.341 176.300 -0.033 0.000 0.929 182 R CA 0.013 56.095 56.100 -0.029 0.000 1.084 182 R CB 0.128 30.416 30.300 -0.021 0.000 1.105 182 R HN 0.663 nan 8.270 nan 0.000 0.515 183 S N -0.890 114.782 115.700 -0.046 0.000 2.618 183 S HA 0.464 4.934 4.470 -0.000 0.000 0.277 183 S C -1.267 173.299 174.600 -0.057 0.000 1.138 183 S CA -1.041 57.130 58.200 -0.049 0.000 0.844 183 S CB 2.468 65.637 63.200 -0.051 0.000 1.127 183 S HN -0.032 nan 8.310 nan 0.000 0.474 184 Q N 1.125 120.892 119.800 -0.054 0.000 2.304 184 Q HA 0.510 4.850 4.340 -0.000 0.000 0.270 184 Q C -1.695 174.263 176.000 -0.069 0.000 1.035 184 Q CA -0.323 55.446 55.803 -0.057 0.000 0.781 184 Q CB 1.353 30.065 28.738 -0.043 0.000 1.261 184 Q HN 0.714 nan 8.270 nan 0.000 0.444 185 N N 3.388 122.038 118.700 -0.085 0.000 2.513 185 N HA 0.254 4.994 4.740 -0.000 0.000 0.268 185 N C -0.372 175.065 175.510 -0.120 0.000 1.180 185 N CA -0.012 52.967 53.050 -0.117 0.000 0.948 185 N CB 0.811 39.215 38.487 -0.139 0.000 1.083 185 N HN 0.531 nan 8.380 nan 0.000 0.455 186 K N 0.547 120.859 120.400 -0.146 0.000 1.841 186 K HA 0.347 4.667 4.320 -0.000 0.000 0.259 186 K C -0.538 175.952 176.600 -0.183 0.000 0.999 186 K CA -0.548 55.666 56.287 -0.122 0.000 1.053 186 K CB -0.002 32.452 32.500 -0.078 0.000 2.249 186 K HN 0.361 nan 8.250 nan 0.000 0.894 187 D N 1.092 121.419 120.400 -0.121 0.000 2.423 187 D HA 0.071 4.711 4.640 -0.000 0.000 0.238 187 D C -0.166 176.037 176.300 -0.162 0.000 1.142 187 D CA 0.543 54.483 54.000 -0.099 0.000 0.884 187 D CB 0.084 40.873 40.800 -0.017 0.000 1.199 187 D HN 0.146 nan 8.370 nan 0.000 0.438 188 Y N -0.035 120.275 120.300 0.016 0.000 2.397 188 Y HA 0.311 4.861 4.550 -0.000 0.000 0.335 188 Y C 0.662 176.568 175.900 0.011 0.000 1.213 188 Y CA -0.228 57.880 58.100 0.013 0.000 1.391 188 Y CB 0.838 39.308 38.460 0.017 0.000 1.293 188 Y HN -0.039 nan 8.280 nan 0.000 0.557 189 V N 2.381 122.405 119.914 0.183 0.000 2.841 189 V HA 0.297 4.417 4.120 -0.000 0.000 0.310 189 V C -0.878 175.264 176.094 0.079 0.000 1.090 189 V CA -1.300 61.059 62.300 0.098 0.000 0.930 189 V CB 2.064 33.922 31.823 0.059 0.000 1.014 189 V HN 0.682 nan 8.190 nan 0.000 0.425 190 E N 2.205 122.438 120.200 0.054 0.000 2.145 190 E HA 0.510 4.860 4.350 -0.000 0.000 0.270 190 E C -0.468 176.149 176.600 0.029 0.000 0.906 190 E CA -0.611 55.810 56.400 0.036 0.000 0.761 190 E CB 2.443 32.159 29.700 0.027 0.000 1.116 190 E HN 0.675 nan 8.360 nan 0.000 0.408 191 V N 0.883 120.812 119.914 0.024 0.000 3.051 191 V HA 0.465 4.585 4.120 -0.000 0.000 0.306 191 V C 0.929 177.035 176.094 0.019 0.000 1.083 191 V CA -0.298 62.014 62.300 0.020 0.000 1.104 191 V CB 0.794 32.627 31.823 0.017 0.000 1.027 191 V HN 0.702 nan 8.190 nan 0.000 0.483 192 G N 1.105 109.917 108.800 0.019 0.000 2.590 192 G HA2 0.536 4.496 3.960 -0.000 0.000 0.276 192 G HA3 0.536 4.496 3.960 -0.000 0.000 0.276 192 G C 0.489 175.401 174.900 0.020 0.000 1.337 192 G CA 0.051 45.162 45.100 0.019 0.000 1.030 192 G HN 2.451 nan 8.290 nan 0.000 0.534 193 G N -2.883 105.930 108.800 0.022 0.000 2.617 193 G HA2 0.466 4.426 3.960 -0.000 0.000 0.686 193 G HA3 0.466 4.426 3.960 -0.000 0.000 0.686 193 G C 0.252 175.165 174.900 0.023 0.000 1.214 193 G CA -0.048 45.066 45.100 0.025 0.000 0.796 193 G HN 1.692 nan 8.290 nan 0.000 0.654 194 G N -0.307 108.508 108.800 0.025 0.000 2.484 194 G HA2 0.422 4.382 3.960 -0.000 0.000 0.235 194 G HA3 0.422 4.382 3.960 -0.000 0.000 0.235 194 G C 0.372 175.284 174.900 0.021 0.000 1.282 194 G CA 0.529 45.643 45.100 0.023 0.000 0.857 194 G HN 1.197 nan 8.290 nan 0.000 0.571 195 N N 0.267 118.978 118.700 0.018 0.000 2.651 195 N HA 0.057 4.797 4.740 -0.000 0.000 0.277 195 N C 0.533 176.052 175.510 0.015 0.000 1.787 195 N CA -0.335 52.724 53.050 0.017 0.000 0.818 195 N CB 0.672 39.169 38.487 0.016 0.000 1.316 195 N HN 0.531 nan 8.380 nan 0.000 0.503 196 D N -0.611 119.798 120.400 0.015 0.000 2.348 196 D HA 0.080 4.720 4.640 -0.000 0.000 0.211 196 D C 0.355 176.663 176.300 0.013 0.000 0.998 196 D CA 0.576 54.584 54.000 0.013 0.000 0.873 196 D CB 0.861 41.669 40.800 0.012 0.000 0.925 196 D HN 0.359 nan 8.370 nan 0.000 0.524 197 I N 0.468 121.046 120.570 0.014 0.000 2.607 197 I HA 0.131 4.301 4.170 -0.000 0.000 0.290 197 I C -1.072 175.056 176.117 0.017 0.000 1.129 197 I CA -0.997 60.312 61.300 0.015 0.000 1.042 197 I CB 2.535 40.542 38.000 0.013 0.000 1.242 197 I HN -0.277 nan 8.210 nan 0.000 0.421 198 D N 6.627 127.038 120.400 0.019 0.000 2.411 198 D HA 0.222 4.862 4.640 -0.000 0.000 0.225 198 D C 1.050 177.366 176.300 0.026 0.000 1.156 198 D CA -0.344 53.668 54.000 0.020 0.000 0.874 198 D CB 0.926 41.736 40.800 0.018 0.000 1.034 198 D HN 0.561 nan 8.370 nan 0.000 0.502 199 I N 1.212 121.800 120.570 0.029 0.000 3.176 199 I HA -0.086 4.084 4.170 -0.000 0.000 0.275 199 I C 1.594 177.743 176.117 0.053 0.000 1.298 199 I CA 0.802 62.127 61.300 0.042 0.000 1.445 199 I CB -0.433 37.594 38.000 0.046 0.000 1.075 199 I HN 0.216 nan 8.210 nan 0.000 0.482 200 T N -1.911 112.666 114.554 0.039 0.000 3.085 200 T HA -0.043 4.307 4.350 -0.000 0.000 0.263 200 T C 1.621 176.348 174.700 0.044 0.000 1.127 200 T CA 1.207 63.331 62.100 0.039 0.000 1.103 200 T CB -0.794 68.084 68.868 0.016 0.000 0.921 200 T HN 0.613 nan 8.240 nan 0.000 0.510 201 T N -0.249 114.331 114.554 0.043 0.000 3.040 201 T HA 0.355 4.705 4.350 -0.000 0.000 0.250 201 T C 0.600 175.333 174.700 0.055 0.000 1.058 201 T CA 0.035 62.160 62.100 0.043 0.000 0.988 201 T CB -0.421 68.467 68.868 0.032 0.000 0.993 201 T HN 0.464 nan 8.240 nan 0.000 0.519 202 V N 0.981 120.934 119.914 0.066 0.000 2.644 202 V HA 0.608 4.728 4.120 -0.000 0.000 0.295 202 V C 0.680 176.839 176.094 0.108 0.000 1.053 202 V CA -0.509 61.838 62.300 0.077 0.000 0.987 202 V CB 1.551 33.413 31.823 0.064 0.000 1.006 202 V HN 0.290 nan 8.190 nan 0.000 0.472 203 D N 1.780 122.256 120.400 0.126 0.000 2.389 203 D HA 0.122 4.762 4.640 -0.000 0.000 0.206 203 D C 0.128 176.569 176.300 0.235 0.000 1.055 203 D CA 0.263 54.351 54.000 0.148 0.000 0.856 203 D CB 0.249 41.114 40.800 0.109 0.000 0.957 203 D HN 0.574 nan 8.370 nan 0.000 0.509 204 F N 0.881 120.854 119.950 0.039 0.000 2.659 204 F HA 0.462 4.989 4.527 -0.000 0.000 0.342 204 F C -1.550 174.253 175.800 0.005 0.000 1.168 204 F CA -1.204 56.811 58.000 0.026 0.000 1.003 204 F CB 1.010 40.019 39.000 0.016 0.000 1.267 204 F HN -0.331 nan 8.300 nan 0.000 0.463 205 I N 6.604 127.254 120.570 0.134 0.000 2.474 205 I HA 0.406 4.576 4.170 -0.000 0.000 0.294 205 I C -0.680 175.251 176.117 -0.310 0.000 1.005 205 I CA -0.821 60.386 61.300 -0.154 0.000 1.113 205 I CB 2.366 40.319 38.000 -0.079 0.000 1.289 205 I HN 0.585 nan 8.210 nan 0.000 0.436 206 M N 4.744 124.126 119.600 -0.364 0.000 2.167 206 M HA 0.345 4.825 4.480 -0.000 0.000 0.333 206 M C -0.483 175.638 176.300 -0.299 0.000 1.030 206 M CA -0.189 54.930 55.300 -0.302 0.000 0.963 206 M CB 1.917 34.391 32.600 -0.209 0.000 1.589 206 M HN 0.469 nan 8.290 nan 0.000 0.431 207 S N 4.489 119.966 115.700 -0.371 0.000 2.502 207 S HA 0.803 5.273 4.470 -0.000 0.000 0.304 207 S C -0.831 173.640 174.600 -0.214 0.000 1.097 207 S CA -0.828 57.206 58.200 -0.277 0.000 1.045 207 S CB 0.789 63.784 63.200 -0.342 0.000 1.019 207 S HN 0.634 nan 8.310 nan 0.000 0.481 208 I N 1.932 122.392 120.570 -0.184 0.000 2.562 208 I HA 0.981 5.151 4.170 -0.000 0.000 0.301 208 I C 0.428 176.435 176.117 -0.185 0.000 1.003 208 I CA -0.819 60.317 61.300 -0.274 0.000 1.127 208 I CB 1.722 39.501 38.000 -0.369 0.000 1.304 208 I HN 0.645 nan 8.210 nan 0.000 0.446 209 G N 3.609 112.279 108.800 -0.216 0.000 3.211 209 G HA2 0.342 4.302 3.960 -0.000 0.000 0.262 209 G HA3 0.342 4.302 3.960 -0.000 0.000 0.262 209 G C 0.151 174.985 174.900 -0.111 0.000 1.352 209 G CA -0.928 44.074 45.100 -0.164 0.000 1.004 209 G HN 0.741 nan 8.290 nan 0.000 0.559 210 R N -0.721 119.725 120.500 -0.090 0.000 2.200 210 R HA -0.074 4.266 4.340 -0.000 0.000 0.234 210 R C 2.309 178.617 176.300 0.013 0.000 1.127 210 R CA 1.478 57.557 56.100 -0.034 0.000 0.989 210 R CB -0.628 29.642 30.300 -0.049 0.000 0.869 210 R HN 0.548 nan 8.270 nan 0.000 0.459 211 G N 1.336 110.110 108.800 -0.042 0.000 2.535 211 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.218 211 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.218 211 G C 1.361 176.272 174.900 0.017 0.000 1.122 211 G CA 0.747 45.831 45.100 -0.027 0.000 0.769 211 G HN 0.551 nan 8.290 nan 0.000 0.549 212 I N -2.159 118.417 120.570 0.009 0.000 2.830 212 I HA 0.281 4.450 4.170 -0.000 0.000 0.263 212 I C 1.698 178.073 176.117 0.431 0.000 1.230 212 I CA 0.777 62.188 61.300 0.187 0.000 1.480 212 I CB -0.158 37.874 38.000 0.053 0.000 1.095 212 I HN 0.306 nan 8.210 nan 0.000 0.455 213 G N 1.383 110.375 108.800 0.320 0.000 2.588 213 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.273 213 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.273 213 G C -0.312 174.754 174.900 0.278 0.000 1.211 213 G CA 0.396 45.660 45.100 0.275 0.000 0.958 213 G HN 0.546 nan 8.290 nan 0.000 0.543 214 E N 1.012 121.265 120.200 0.088 0.000 2.318 214 E HA 0.526 4.876 4.350 -0.000 0.000 0.265 214 E C 1.172 177.464 176.600 -0.514 0.000 1.069 214 E CA 0.138 56.460 56.400 -0.129 0.000 0.893 214 E CB 1.154 30.788 29.700 -0.109 0.000 1.076 214 E HN 0.626 nan 8.360 nan 0.000 0.414 215 E N 0.565 120.077 120.200 -1.147 0.000 2.160 215 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 215 E C 1.115 177.392 176.600 -0.539 0.000 0.991 215 E CA 1.607 57.189 56.400 -1.364 0.000 0.810 215 E CB 0.053 28.789 29.700 -1.606 0.000 0.742 215 E HN 0.702 nan 8.360 nan 0.000 0.466 216 T N -0.714 113.630 114.554 -0.349 0.000 2.929 216 T HA -0.101 4.249 4.350 -0.000 0.000 0.271 216 T C 1.344 175.991 174.700 -0.088 0.000 1.085 216 T CA 1.015 63.007 62.100 -0.181 0.000 1.125 216 T CB -0.224 68.558 68.868 -0.142 0.000 0.874 216 T HN 0.063 nan 8.240 nan 0.000 0.494 217 N N 0.737 119.412 118.700 -0.043 0.000 2.461 217 N HA 0.135 4.875 4.740 -0.000 0.000 0.188 217 N C 1.644 177.324 175.510 0.283 0.000 1.134 217 N CA 0.116 53.259 53.050 0.154 0.000 0.878 217 N CB -0.097 38.576 38.487 0.310 0.000 0.972 217 N HN 0.316 nan 8.380 nan 0.000 0.456 218 V N 0.930 120.921 119.914 0.129 0.000 2.358 218 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 218 V C 2.409 178.616 176.094 0.189 0.000 1.047 218 V CA 1.567 63.975 62.300 0.180 0.000 1.035 218 V CB -0.381 31.489 31.823 0.079 0.000 0.658 218 V HN 0.231 nan 8.190 nan 0.000 0.452 219 E N 1.119 121.369 120.200 0.084 0.000 2.085 219 E HA -0.294 4.056 4.350 -0.000 0.000 0.194 219 E C 2.309 178.924 176.600 0.025 0.000 0.994 219 E CA 2.066 58.490 56.400 0.041 0.000 0.801 219 E CB -0.415 29.284 29.700 -0.001 0.000 0.743 219 E HN 0.806 nan 8.360 nan 0.000 0.453 220 Q N -0.943 118.856 119.800 -0.002 0.000 2.170 220 Q HA -0.174 4.165 4.340 -0.000 0.000 0.203 220 Q C 1.844 177.686 176.000 -0.264 0.000 0.976 220 Q CA 1.524 57.237 55.803 -0.151 0.000 0.858 220 Q CB -0.503 28.097 28.738 -0.230 0.000 0.907 220 Q HN 0.380 nan 8.270 nan 0.000 0.433 221 F N 1.033 120.991 119.950 0.014 0.000 2.293 221 F HA 0.123 4.650 4.527 -0.000 0.000 0.297 221 F C 2.687 178.467 175.800 -0.033 0.000 1.089 221 F CA 0.779 58.772 58.000 -0.013 0.000 1.377 221 F CB -0.132 38.861 39.000 -0.012 0.000 1.051 221 F HN 0.007 nan 8.300 nan 0.000 0.511 222 R N 1.009 121.586 120.500 0.128 0.000 2.081 222 R HA -0.179 4.161 4.340 -0.000 0.000 0.235 222 R C 1.897 178.198 176.300 0.002 0.000 1.131 222 R CA 1.954 58.083 56.100 0.049 0.000 0.960 222 R CB -0.244 30.082 30.300 0.043 0.000 0.856 222 R HN 0.318 nan 8.270 nan 0.000 0.436 223 E N 0.313 120.502 120.200 -0.018 0.000 2.072 223 E HA -0.210 4.140 4.350 -0.000 0.000 0.191 223 E C 1.994 178.564 176.600 -0.050 0.000 0.985 223 E CA 1.168 57.545 56.400 -0.039 0.000 0.801 223 E CB -0.153 29.515 29.700 -0.054 0.000 0.750 223 E HN 0.210 nan 8.360 nan 0.000 0.452 224 L N 1.189 122.370 121.223 -0.068 0.000 2.017 224 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 224 L C 2.243 179.080 176.870 -0.055 0.000 1.073 224 L CA 2.110 56.911 54.840 -0.065 0.000 0.745 224 L CB -0.666 41.342 42.059 -0.087 0.000 0.894 224 L HN 0.047 nan 8.230 nan 0.000 0.432 225 A N -0.645 122.140 122.820 -0.058 0.000 1.883 225 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 225 A C 2.002 179.518 177.584 -0.113 0.000 1.186 225 A CA 2.064 54.028 52.037 -0.122 0.000 0.624 225 A CB -1.005 17.932 19.000 -0.105 0.000 0.822 225 A HN 0.559 nan 8.150 nan 0.000 0.444 226 D N -0.538 119.824 120.400 -0.064 0.000 2.097 226 D HA -0.007 4.633 4.640 -0.000 0.000 0.195 226 D C 2.292 178.574 176.300 -0.030 0.000 0.989 226 D CA 1.950 55.924 54.000 -0.044 0.000 0.827 226 D CB -0.553 40.230 40.800 -0.028 0.000 0.966 226 D HN 0.638 nan 8.370 nan 0.000 0.456 227 E N 0.593 120.777 120.200 -0.027 0.000 2.153 227 E HA 0.018 4.368 4.350 -0.000 0.000 0.194 227 E C 1.993 178.601 176.600 0.012 0.000 0.988 227 E CA 1.463 57.857 56.400 -0.009 0.000 0.811 227 E CB -0.704 28.987 29.700 -0.014 0.000 0.746 227 E HN 0.346 nan 8.360 nan 0.000 0.466 228 A N -0.976 121.847 122.820 0.005 0.000 2.132 228 A HA 0.469 4.789 4.320 -0.000 0.000 0.213 228 A C 2.293 179.949 177.584 0.120 0.000 1.154 228 A CA 1.278 53.361 52.037 0.076 0.000 0.753 228 A CB -0.254 18.780 19.000 0.057 0.000 0.826 228 A HN 1.586 nan 8.150 nan 0.000 0.469 229 G N -1.609 107.195 108.800 0.006 0.000 2.182 229 G HA2 0.156 4.116 3.960 -0.000 0.000 0.248 229 G HA3 0.156 4.116 3.960 -0.000 0.000 0.248 229 G C 0.230 175.069 174.900 -0.103 0.000 1.042 229 G CA 0.451 45.565 45.100 0.023 0.000 0.775 229 G HN 1.514 nan 8.290 nan 0.000 0.501 230 A N -0.683 121.880 122.820 -0.428 0.000 2.299 230 A HA 0.916 5.236 4.320 -0.000 0.000 0.332 230 A C 0.435 177.816 177.584 -0.337 0.000 1.131 230 A CA 0.225 51.813 52.037 -0.749 0.000 0.844 230 A CB 1.145 19.332 19.000 -1.354 0.000 1.251 230 A HN 0.720 nan 8.150 nan 0.000 0.486 231 T N 1.671 116.069 114.554 -0.260 0.000 2.771 231 T HA 0.389 4.739 4.350 -0.000 0.000 0.291 231 T C -0.228 174.387 174.700 -0.142 0.000 0.954 231 T CA -0.063 61.956 62.100 -0.134 0.000 1.045 231 T CB 0.508 69.339 68.868 -0.061 0.000 0.917 231 T HN 0.478 nan 8.240 nan 0.000 0.484 232 L N 4.731 125.898 121.223 -0.093 0.000 2.369 232 L HA 0.380 4.720 4.340 -0.000 0.000 0.279 232 L C -0.401 176.444 176.870 -0.043 0.000 1.108 232 L CA 0.101 54.898 54.840 -0.071 0.000 0.852 232 L CB -0.652 41.392 42.059 -0.024 0.000 1.169 232 L HN 0.798 nan 8.230 nan 0.000 0.452 233 C N 2.848 122.112 119.300 -0.060 0.000 2.967 233 C HA 0.896 5.356 4.460 -0.000 0.000 0.372 233 C C -0.026 174.966 174.990 0.004 0.000 1.455 233 C CA -0.780 58.233 59.018 -0.008 0.000 1.638 233 C CB 1.338 29.092 27.740 0.023 0.000 2.096 233 C HN 1.071 nan 8.230 nan 0.000 0.466 234 C N -0.100 119.239 119.300 0.064 0.000 3.318 234 C HA 0.863 5.323 4.460 -0.000 0.000 0.322 234 C C -0.045 175.046 174.990 0.169 0.000 1.398 234 C CA -0.528 58.532 59.018 0.070 0.000 1.339 234 C CB 0.692 28.453 27.740 0.035 0.000 1.668 234 C HN 1.082 nan 8.230 nan 0.000 0.462 235 S N -0.125 115.644 115.700 0.115 0.000 2.681 235 S HA 0.337 4.807 4.470 -0.000 0.000 0.270 235 S C 0.837 175.472 174.600 0.057 0.000 1.209 235 S CA 0.531 58.820 58.200 0.148 0.000 0.988 235 S CB 0.767 63.917 63.200 -0.084 0.000 1.006 235 S HN 1.054 nan 8.310 nan 0.000 0.558 236 E N 0.931 121.163 120.200 0.053 0.000 2.085 236 E HA -0.095 4.255 4.350 -0.000 0.000 0.194 236 E C -0.878 175.675 176.600 -0.077 0.000 0.994 236 E CA 1.331 57.726 56.400 -0.007 0.000 0.801 236 E CB -1.234 28.465 29.700 -0.003 0.000 0.743 236 E HN 0.558 nan 8.360 nan 0.000 0.453 237 P HA -0.157 nan 4.420 nan 0.000 0.219 237 P C 1.197 178.301 177.300 -0.327 0.000 1.146 237 P CA 0.987 63.969 63.100 -0.197 0.000 0.808 237 P CB -0.047 31.546 31.700 -0.178 0.000 0.779 238 I N -0.338 120.090 120.570 -0.237 0.000 2.286 238 I HA -0.120 4.050 4.170 -0.000 0.000 0.245 238 I C 2.266 178.259 176.117 -0.206 0.000 1.104 238 I CA 1.377 62.534 61.300 -0.238 0.000 1.397 238 I CB -1.927 36.062 38.000 -0.018 0.000 1.072 238 I HN -0.078 nan 8.210 nan 0.000 0.417 239 A N 0.489 123.242 122.820 -0.112 0.000 1.929 239 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 239 A C 1.957 179.478 177.584 -0.106 0.000 1.176 239 A CA 1.454 53.452 52.037 -0.066 0.000 0.628 239 A CB -0.544 18.442 19.000 -0.024 0.000 0.816 239 A HN 0.303 nan 8.150 nan 0.000 0.444 240 D N 0.349 120.663 120.400 -0.142 0.000 2.182 240 D HA -0.073 4.567 4.640 -0.000 0.000 0.201 240 D C 1.979 178.163 176.300 -0.192 0.000 0.986 240 D CA 1.494 55.411 54.000 -0.139 0.000 0.847 240 D CB -0.271 40.448 40.800 -0.135 0.000 0.942 240 D HN 0.437 nan 8.370 nan 0.000 0.467 241 A N -0.516 122.083 122.820 -0.369 0.000 2.167 241 A HA 0.355 4.675 4.320 -0.000 0.000 0.214 241 A C 1.825 179.262 177.584 -0.244 0.000 1.151 241 A CA 1.258 52.987 52.037 -0.514 0.000 0.735 241 A CB -0.189 17.992 19.000 -1.365 0.000 0.802 241 A HN 0.271 nan 8.150 nan 0.000 0.467 242 G N -2.848 105.887 108.800 -0.109 0.000 2.141 242 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.242 242 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.242 242 G C 0.467 175.525 174.900 0.264 0.000 0.982 242 G CA 0.477 45.627 45.100 0.083 0.000 0.662 242 G HN 0.453 nan 8.290 nan 0.000 0.527 243 W N -0.287 121.020 121.300 0.012 0.000 2.576 243 W HA 0.591 5.251 4.660 -0.000 0.000 0.270 243 W C 1.338 177.865 176.519 0.013 0.000 1.255 243 W CA 0.123 57.476 57.345 0.014 0.000 1.314 243 W CB -0.157 29.311 29.460 0.014 0.000 1.101 243 W HN 0.233 nan 8.180 nan 0.000 0.595 244 L N -0.163 121.191 121.223 0.218 0.000 2.393 244 L HA 0.373 4.713 4.340 -0.000 0.000 0.260 244 L C -2.223 174.695 176.870 0.080 0.000 1.002 244 L CA -2.081 52.834 54.840 0.125 0.000 0.818 244 L CB 2.386 44.506 42.059 0.102 0.000 1.369 244 L HN -0.510 nan 8.230 nan 0.000 0.412 245 P HA 0.108 nan 4.420 nan 0.000 0.269 245 P C -0.131 177.187 177.300 0.031 0.000 1.215 245 P CA -0.456 62.669 63.100 0.042 0.000 0.780 245 P CB 0.559 32.280 31.700 0.036 0.000 0.898 246 K N 0.859 121.272 120.400 0.022 0.000 2.152 246 K HA -0.102 4.218 4.320 -0.000 0.000 0.206 246 K C 1.814 178.423 176.600 0.016 0.000 1.048 246 K CA 1.753 58.048 56.287 0.014 0.000 0.933 246 K CB -1.096 31.409 32.500 0.009 0.000 0.721 246 K HN 0.613 nan 8.250 nan 0.000 0.447 247 S N 0.706 116.417 115.700 0.018 0.000 2.469 247 S HA -0.075 4.395 4.470 -0.000 0.000 0.238 247 S C 1.510 176.124 174.600 0.022 0.000 0.998 247 S CA 0.619 58.830 58.200 0.018 0.000 0.957 247 S CB -0.020 63.191 63.200 0.018 0.000 0.764 247 S HN 0.124 nan 8.310 nan 0.000 0.514 248 R N 0.966 121.482 120.500 0.026 0.000 2.334 248 R HA 0.301 4.641 4.340 -0.000 0.000 0.216 248 R C 0.610 176.935 176.300 0.041 0.000 0.905 248 R CA -0.014 56.105 56.100 0.032 0.000 1.064 248 R CB -0.527 29.792 30.300 0.031 0.000 1.046 248 R HN 0.674 nan 8.270 nan 0.000 0.508 249 Q N 1.312 121.132 119.800 0.033 0.000 2.288 249 Q HA 0.205 4.545 4.340 -0.000 0.000 0.258 249 Q C -0.910 175.103 176.000 0.023 0.000 0.957 249 Q CA -0.094 55.731 55.803 0.038 0.000 0.919 249 Q CB 1.106 29.856 28.738 0.021 0.000 1.185 249 Q HN -0.159 nan 8.270 nan 0.000 0.408 250 V N 4.250 124.178 119.914 0.023 0.000 2.427 250 V HA 0.839 4.959 4.120 -0.000 0.000 0.286 250 V C 0.596 176.541 176.094 -0.248 0.000 1.034 250 V CA 0.514 62.756 62.300 -0.095 0.000 0.893 250 V CB 0.775 32.546 31.823 -0.086 0.000 0.982 250 V HN 1.056 nan 8.190 nan 0.000 0.452 251 G N 3.450 112.128 108.800 -0.202 0.000 2.325 251 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.285 251 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.285 251 G C 0.162 175.008 174.900 -0.090 0.000 1.303 251 G CA 0.188 45.180 45.100 -0.181 0.000 0.970 251 G HN 0.618 nan 8.290 nan 0.000 0.490 252 Q N -0.404 119.357 119.800 -0.064 0.000 2.045 252 Q HA -0.119 4.221 4.340 -0.000 0.000 0.206 252 Q C 2.460 178.433 176.000 -0.044 0.000 0.991 252 Q CA 2.937 58.711 55.803 -0.049 0.000 0.851 252 Q CB -0.449 28.267 28.738 -0.037 0.000 0.911 252 Q HN 0.512 nan 8.270 nan 0.000 0.418 253 S N -0.286 115.393 115.700 -0.035 0.000 2.453 253 S HA 0.052 4.521 4.470 -0.000 0.000 0.231 253 S C 0.767 175.352 174.600 -0.025 0.000 1.005 253 S CA 0.472 58.655 58.200 -0.029 0.000 0.949 253 S CB 0.058 63.245 63.200 -0.022 0.000 0.774 253 S HN 0.594 nan 8.310 nan 0.000 0.510 254 G N 1.164 109.947 108.800 -0.028 0.000 3.022 254 G HA2 0.382 4.341 3.960 -0.000 0.000 0.157 254 G HA3 0.382 4.341 3.960 -0.000 0.000 0.157 254 G C -0.453 174.430 174.900 -0.030 0.000 1.468 254 G CA -0.400 44.686 45.100 -0.023 0.000 1.058 254 G HN 0.105 nan 8.290 nan 0.000 0.581 255 K N -0.342 120.042 120.400 -0.027 0.000 2.208 255 K HA 0.554 4.874 4.320 -0.000 0.000 0.247 255 K C -0.919 175.663 176.600 -0.031 0.000 0.953 255 K CA -0.651 55.623 56.287 -0.023 0.000 0.837 255 K CB 2.375 34.874 32.500 -0.002 0.000 1.131 255 K HN 0.135 nan 8.250 nan 0.000 0.431 256 V N 2.088 121.984 119.914 -0.030 0.000 2.432 256 V HA 0.100 4.220 4.120 -0.000 0.000 0.275 256 V C 0.480 176.590 176.094 0.027 0.000 1.043 256 V CA -0.837 61.449 62.300 -0.024 0.000 0.925 256 V CB 1.245 33.017 31.823 -0.085 0.000 0.985 256 V HN 0.548 nan 8.190 nan 0.000 0.466 257 V N 2.550 122.537 119.914 0.122 0.000 2.056 257 V HA 0.398 4.518 4.120 -0.000 0.000 0.267 257 V C 1.370 177.634 176.094 0.283 0.000 1.535 257 V CA 0.477 62.876 62.300 0.165 0.000 1.475 257 V CB -0.207 31.718 31.823 0.170 0.000 1.441 257 V HN 0.831 nan 8.190 nan 0.000 0.500 258 G N 2.410 111.283 108.800 0.123 0.000 2.448 258 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.219 258 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.219 258 G C 1.369 176.351 174.900 0.136 0.000 1.127 258 G CA 1.000 46.131 45.100 0.052 0.000 0.766 258 G HN 0.649 nan 8.290 nan 0.000 0.552 259 S N -1.093 114.681 115.700 0.124 0.000 2.548 259 S HA 0.065 4.535 4.470 -0.000 0.000 0.215 259 S C 0.994 175.668 174.600 0.124 0.000 0.976 259 S CA -0.485 57.778 58.200 0.104 0.000 0.908 259 S CB -0.036 63.211 63.200 0.077 0.000 0.781 259 S HN 0.410 nan 8.310 nan 0.000 0.519 260 C N 3.518 122.912 119.300 0.157 0.000 2.629 260 C HA 0.305 4.765 4.460 -0.000 0.000 0.410 260 C C 1.401 176.451 174.990 0.100 0.000 1.339 260 C CA -0.259 58.846 59.018 0.146 0.000 1.810 260 C CB -0.310 27.537 27.740 0.178 0.000 2.549 260 C HN 0.262 nan 8.230 nan 0.000 0.589 261 K N 3.314 123.773 120.400 0.099 0.000 2.308 261 K HA 0.254 4.574 4.320 -0.000 0.000 0.197 261 K C -0.192 176.443 176.600 0.059 0.000 1.049 261 K CA 0.476 56.798 56.287 0.058 0.000 0.991 261 K CB -0.064 32.458 32.500 0.037 0.000 0.836 261 K HN 0.602 nan 8.250 nan 0.000 0.500 262 L N 0.397 121.685 121.223 0.109 0.000 2.406 262 L HA 0.389 4.729 4.340 -0.000 0.000 0.272 262 L C -1.873 175.178 176.870 0.302 0.000 0.980 262 L CA -0.979 53.941 54.840 0.133 0.000 0.831 262 L CB 1.448 43.472 42.059 -0.059 0.000 1.253 262 L HN 0.056 nan 8.230 nan 0.000 0.406 263 Y N 4.871 125.242 120.300 0.119 0.000 2.326 263 Y HA 0.670 5.220 4.550 -0.000 0.000 0.329 263 Y C -1.102 174.864 175.900 0.110 0.000 0.973 263 Y CA -0.771 57.395 58.100 0.110 0.000 1.162 263 Y CB 1.712 40.189 38.460 0.029 0.000 1.147 263 Y HN 0.362 nan 8.280 nan 0.000 0.456 264 V N 6.152 126.038 119.914 -0.047 0.000 2.318 264 V HA 0.587 4.707 4.120 -0.000 0.000 0.271 264 V C 0.023 176.026 176.094 -0.153 0.000 1.030 264 V CA -0.606 61.690 62.300 -0.008 0.000 0.844 264 V CB 0.783 32.636 31.823 0.049 0.000 1.015 264 V HN 0.890 nan 8.190 nan 0.000 0.460 265 A N 7.347 130.162 122.820 -0.008 0.000 2.294 265 A HA 0.793 5.113 4.320 -0.000 0.000 0.316 265 A C -0.160 177.367 177.584 -0.095 0.000 1.359 265 A CA -0.364 51.663 52.037 -0.016 0.000 0.956 265 A CB 0.078 19.162 19.000 0.140 0.000 1.155 265 A HN 0.822 nan 8.150 nan 0.000 0.544 266 M N 2.489 121.994 119.600 -0.158 0.000 2.114 266 M HA 0.476 4.956 4.480 -0.000 0.000 0.332 266 M C 0.961 177.099 176.300 -0.269 0.000 1.014 266 M CA 0.206 55.390 55.300 -0.193 0.000 0.956 266 M CB 1.691 34.172 32.600 -0.198 0.000 1.551 266 M HN 1.160 nan 8.290 nan 0.000 0.427 267 G N 3.461 112.126 108.800 -0.225 0.000 2.221 267 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.265 267 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.265 267 G C -0.393 174.388 174.900 -0.198 0.000 1.041 267 G CA -0.137 44.837 45.100 -0.210 0.000 0.807 267 G HN 0.679 nan 8.290 nan 0.000 0.502 268 I N 0.868 121.307 120.570 -0.219 0.000 2.418 268 I HA 0.290 4.460 4.170 -0.000 0.000 0.287 268 I C 1.578 177.551 176.117 -0.240 0.000 1.008 268 I CA -0.173 60.970 61.300 -0.262 0.000 1.104 268 I CB 1.816 39.601 38.000 -0.360 0.000 1.264 268 I HN 0.188 nan 8.210 nan 0.000 0.438 269 S N 3.690 119.275 115.700 -0.192 0.000 2.423 269 S HA 0.009 4.479 4.470 -0.000 0.000 0.231 269 S C 1.364 175.874 174.600 -0.150 0.000 1.014 269 S CA 0.603 58.715 58.200 -0.147 0.000 0.965 269 S CB -0.065 63.084 63.200 -0.085 0.000 0.785 269 S HN 1.196 nan 8.310 nan 0.000 0.495 270 G N 1.778 110.484 108.800 -0.156 0.000 2.325 270 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.248 270 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.248 270 G C -0.010 174.867 174.900 -0.039 0.000 1.108 270 G CA 0.070 45.114 45.100 -0.092 0.000 0.881 270 G HN 1.381 nan 8.290 nan 0.000 0.494 271 S N -0.497 115.191 115.700 -0.020 0.000 2.569 271 S HA 0.384 4.854 4.470 -0.000 0.000 0.274 271 S C 1.840 176.451 174.600 0.019 0.000 1.353 271 S CA -0.098 58.105 58.200 0.004 0.000 1.023 271 S CB 0.912 64.121 63.200 0.016 0.000 0.876 271 S HN 0.397 nan 8.310 nan 0.000 0.540 272 I N 1.624 122.195 120.570 0.001 0.000 2.194 272 I HA -0.198 3.972 4.170 -0.000 0.000 0.246 272 I C 2.587 178.705 176.117 0.003 0.000 1.093 272 I CA 1.785 63.078 61.300 -0.011 0.000 1.355 272 I CB -1.752 36.243 38.000 -0.009 0.000 1.046 272 I HN 0.720 nan 8.210 nan 0.000 0.413 273 Q N -0.875 118.938 119.800 0.021 0.000 2.167 273 Q HA -0.205 4.135 4.340 -0.000 0.000 0.202 273 Q C 2.173 178.178 176.000 0.009 0.000 0.970 273 Q CA 1.302 57.113 55.803 0.013 0.000 0.855 273 Q CB -0.506 28.242 28.738 0.017 0.000 0.911 273 Q HN 0.577 nan 8.270 nan 0.000 0.438 274 H N -0.260 118.786 119.070 -0.040 0.000 2.333 274 H HA 0.036 4.592 4.556 -0.000 0.000 0.302 274 H C 1.697 176.979 175.328 -0.076 0.000 1.075 274 H CA 1.536 57.556 56.048 -0.047 0.000 1.348 274 H CB 0.110 29.847 29.762 -0.042 0.000 1.393 274 H HN 0.136 nan 8.280 nan 0.000 0.509 275 M N -0.278 119.328 119.600 0.009 0.000 2.144 275 M HA -0.201 4.279 4.480 -0.000 0.000 0.260 275 M C 2.569 178.811 176.300 -0.096 0.000 1.067 275 M CA 1.409 56.672 55.300 -0.062 0.000 1.095 275 M CB -0.284 32.286 32.600 -0.050 0.000 1.365 275 M HN 0.479 nan 8.290 nan 0.000 0.406 276 A N 0.363 123.137 122.820 -0.077 0.000 1.986 276 A HA -0.117 4.203 4.320 -0.000 0.000 0.220 276 A C 2.272 179.812 177.584 -0.073 0.000 1.171 276 A CA 2.016 54.015 52.037 -0.064 0.000 0.640 276 A CB -1.307 17.663 19.000 -0.050 0.000 0.811 276 A HN 0.599 nan 8.150 nan 0.000 0.451 277 G N -1.318 107.398 108.800 -0.140 0.000 2.683 277 G HA2 0.213 4.173 3.960 -0.000 0.000 0.213 277 G HA3 0.213 4.173 3.960 -0.000 0.000 0.213 277 G C 1.013 175.860 174.900 -0.089 0.000 1.142 277 G CA 1.111 46.131 45.100 -0.134 0.000 0.793 277 G HN 0.749 nan 8.290 nan 0.000 0.534 278 M N -0.928 118.545 119.600 -0.211 0.000 2.215 278 M HA 0.340 4.820 4.480 -0.000 0.000 0.391 278 M C 1.292 177.329 176.300 -0.438 0.000 0.914 278 M CA 0.033 55.064 55.300 -0.449 0.000 1.035 278 M CB 0.382 32.396 32.600 -0.976 0.000 1.944 278 M HN 0.023 nan 8.290 nan 0.000 0.656 279 K N 0.788 121.081 120.400 -0.178 0.000 2.362 279 K HA -0.104 4.215 4.320 -0.000 0.000 0.200 279 K C 1.482 178.011 176.600 -0.119 0.000 1.046 279 K CA 1.677 57.878 56.287 -0.143 0.000 0.952 279 K CB -0.761 31.691 32.500 -0.081 0.000 0.753 279 K HN 0.699 nan 8.250 nan 0.000 0.466 280 H N 0.217 119.222 119.070 -0.107 0.000 2.547 280 H HA 0.099 4.655 4.556 -0.000 0.000 0.272 280 H C 0.159 175.454 175.328 -0.056 0.000 0.989 280 H CA -0.054 55.951 56.048 -0.073 0.000 1.214 280 H CB -0.668 29.057 29.762 -0.062 0.000 1.389 280 H HN -0.059 nan 8.280 nan 0.000 0.577 281 V N 4.551 124.078 119.914 -0.644 0.000 2.540 281 V HA -0.028 4.092 4.120 -0.000 0.000 0.297 281 V C -0.981 175.031 176.094 -0.136 0.000 1.024 281 V CA -0.608 61.460 62.300 -0.385 0.000 1.105 281 V CB 1.378 32.999 31.823 -0.338 0.000 0.938 281 V HN 0.283 nan 8.190 nan 0.000 0.482 282 P HA -0.041 nan 4.420 nan 0.000 0.218 282 P C 0.468 177.766 177.300 -0.005 0.000 1.149 282 P CA 1.078 64.166 63.100 -0.019 0.000 0.817 282 P CB 0.153 31.855 31.700 0.004 0.000 0.785 283 T N 0.752 115.320 114.554 0.023 0.000 2.892 283 T HA 0.498 4.848 4.350 -0.000 0.000 0.311 283 T C -0.098 174.668 174.700 0.111 0.000 1.033 283 T CA -0.326 61.819 62.100 0.074 0.000 0.991 283 T CB 0.569 69.504 68.868 0.112 0.000 0.981 283 T HN -0.169 nan 8.240 nan 0.000 0.457 284 I N 3.965 124.596 120.570 0.102 0.000 2.354 284 I HA 0.493 4.663 4.170 -0.000 0.000 0.292 284 I C -0.284 175.947 176.117 0.191 0.000 0.989 284 I CA -0.858 60.528 61.300 0.144 0.000 1.188 284 I CB 1.491 39.528 38.000 0.061 0.000 1.342 284 I HN 0.462 nan 8.210 nan 0.000 0.457 285 I N 5.730 126.430 120.570 0.217 0.000 2.354 285 I HA 0.586 4.756 4.170 -0.000 0.000 0.292 285 I C 0.114 176.317 176.117 0.144 0.000 0.989 285 I CA -0.461 60.968 61.300 0.216 0.000 1.188 285 I CB 1.713 39.822 38.000 0.180 0.000 1.342 285 I HN 0.585 nan 8.210 nan 0.000 0.457 286 A N 6.459 129.356 122.820 0.127 0.000 2.318 286 A HA 0.789 5.109 4.320 -0.000 0.000 0.324 286 A C -0.732 176.899 177.584 0.078 0.000 1.170 286 A CA -0.499 51.530 52.037 -0.014 0.000 0.810 286 A CB 1.267 20.077 19.000 -0.317 0.000 1.198 286 A HN 0.458 nan 8.150 nan 0.000 0.484 287 V N 3.847 123.766 119.914 0.008 0.000 2.376 287 V HA 0.554 4.674 4.120 -0.000 0.000 0.287 287 V C -0.447 175.653 176.094 0.010 0.000 1.015 287 V CA -0.667 61.672 62.300 0.065 0.000 0.834 287 V CB 0.961 32.809 31.823 0.040 0.000 1.001 287 V HN 0.879 nan 8.190 nan 0.000 0.428 288 N N 2.340 121.117 118.700 0.130 0.000 2.521 288 N HA 0.137 4.877 4.740 -0.000 0.000 0.269 288 N C 0.627 176.269 175.510 0.220 0.000 1.079 288 N CA 0.215 53.321 53.050 0.093 0.000 0.980 288 N CB 2.703 41.144 38.487 -0.076 0.000 1.667 288 N HN 0.614 nan 8.380 nan 0.000 0.498 289 T N -1.602 113.023 114.554 0.120 0.000 3.118 289 T HA 0.019 4.369 4.350 -0.000 0.000 0.260 289 T C 0.364 175.135 174.700 0.117 0.000 1.139 289 T CA 0.404 62.569 62.100 0.108 0.000 1.085 289 T CB -0.015 68.897 68.868 0.073 0.000 0.934 289 T HN 0.348 nan 8.240 nan 0.000 0.518 290 D N 2.750 123.246 120.400 0.160 0.000 2.428 290 D HA 0.256 4.896 4.640 -0.000 0.000 0.221 290 D C -1.376 175.079 176.300 0.258 0.000 1.123 290 D CA -2.820 51.271 54.000 0.152 0.000 0.869 290 D CB 1.726 42.591 40.800 0.109 0.000 1.032 290 D HN 0.009 nan 8.370 nan 0.000 0.506 291 P HA -0.042 nan 4.420 nan 0.000 0.222 291 P C 1.164 178.529 177.300 0.109 0.000 1.147 291 P CA 0.569 63.663 63.100 -0.009 0.000 0.790 291 P CB 0.248 31.888 31.700 -0.100 0.000 0.780 292 G N -0.266 108.606 108.800 0.121 0.000 2.920 292 G HA2 0.207 4.167 3.960 -0.000 0.000 0.208 292 G HA3 0.207 4.167 3.960 -0.000 0.000 0.208 292 G C 0.665 175.652 174.900 0.145 0.000 1.159 292 G CA 0.167 45.334 45.100 0.111 0.000 0.784 292 G HN 0.455 nan 8.290 nan 0.000 0.535 293 A N 0.281 123.232 122.820 0.219 0.000 2.477 293 A HA 0.472 4.792 4.320 -0.000 0.000 0.246 293 A C 1.684 179.309 177.584 0.067 0.000 1.078 293 A CA 0.318 52.413 52.037 0.097 0.000 0.770 293 A CB 0.427 19.422 19.000 -0.008 0.000 1.011 293 A HN 0.177 nan 8.150 nan 0.000 0.494 294 S N 1.827 117.528 115.700 0.002 0.000 2.420 294 S HA -0.191 4.279 4.470 -0.000 0.000 0.237 294 S C 1.774 176.344 174.600 -0.051 0.000 1.023 294 S CA 1.549 59.742 58.200 -0.011 0.000 0.991 294 S CB -0.501 62.683 63.200 -0.028 0.000 0.792 294 S HN 0.747 nan 8.310 nan 0.000 0.488 295 I N 1.233 121.712 120.570 -0.152 0.000 2.264 295 I HA -0.164 4.006 4.170 -0.000 0.000 0.248 295 I C 1.491 177.488 176.117 -0.201 0.000 1.111 295 I CA 1.337 62.501 61.300 -0.227 0.000 1.382 295 I CB -0.418 37.365 38.000 -0.362 0.000 1.060 295 I HN 0.261 nan 8.210 nan 0.000 0.418 296 F N 0.017 119.961 119.950 -0.010 0.000 2.451 296 F HA -0.166 4.361 4.527 0.000 0.000 0.299 296 F C 2.459 178.245 175.800 -0.025 0.000 1.101 296 F CA 1.150 59.144 58.000 -0.011 0.000 1.436 296 F CB -0.837 38.159 39.000 -0.007 0.000 1.074 296 F HN 0.212 nan 8.300 nan 0.000 0.553 297 T N -1.636 112.985 114.554 0.113 0.000 3.085 297 T HA -0.041 4.309 4.350 -0.000 0.000 0.263 297 T C 1.399 176.100 174.700 0.002 0.000 1.127 297 T CA 1.029 63.156 62.100 0.044 0.000 1.103 297 T CB -0.641 68.232 68.868 0.010 0.000 0.921 297 T HN 0.569 nan 8.240 nan 0.000 0.510 298 I N -2.320 118.245 120.570 -0.008 0.000 4.403 298 I HA 0.657 4.826 4.170 -0.000 0.000 0.331 298 I C 0.881 176.983 176.117 -0.025 0.000 1.327 298 I CA -0.978 60.302 61.300 -0.034 0.000 1.175 298 I CB 0.044 38.007 38.000 -0.062 0.000 1.165 298 I HN 0.107 nan 8.210 nan 0.000 0.413 299 A N 2.054 124.881 122.820 0.011 0.000 2.425 299 A HA 0.192 4.511 4.320 -0.000 0.000 0.249 299 A C 1.319 178.900 177.584 -0.005 0.000 1.084 299 A CA -0.112 51.946 52.037 0.034 0.000 0.781 299 A CB 0.648 19.709 19.000 0.102 0.000 1.019 299 A HN 0.425 nan 8.150 nan 0.000 0.490 300 K N 0.831 121.193 120.400 -0.063 0.000 2.076 300 K HA -0.012 4.308 4.320 -0.000 0.000 0.204 300 K C -0.716 175.633 176.600 -0.420 0.000 1.051 300 K CA 1.095 57.216 56.287 -0.277 0.000 0.949 300 K CB -0.086 32.186 32.500 -0.379 0.000 0.726 300 K HN 0.726 nan 8.250 nan 0.000 0.443 301 Y N -0.699 119.646 120.300 0.076 0.000 2.409 301 Y HA 0.510 5.060 4.550 -0.000 0.000 0.343 301 Y C 0.157 176.151 175.900 0.155 0.000 0.973 301 Y CA -1.124 57.028 58.100 0.087 0.000 1.064 301 Y CB 2.392 40.890 38.460 0.064 0.000 1.207 301 Y HN 0.006 nan 8.280 nan 0.000 0.452 302 G N 2.607 111.599 108.800 0.320 0.000 2.566 302 G HA2 0.685 4.645 3.960 -0.000 0.000 0.311 302 G HA3 0.685 4.645 3.960 -0.000 0.000 0.311 302 G C -1.767 173.278 174.900 0.242 0.000 1.322 302 G CA -0.665 44.676 45.100 0.401 0.000 0.969 302 G HN 0.447 nan 8.290 nan 0.000 0.490 303 I N 1.752 122.500 120.570 0.298 0.000 2.439 303 I HA 0.202 4.372 4.170 -0.000 0.000 0.283 303 I C 0.000 176.230 176.117 0.188 0.000 1.023 303 I CA -0.626 60.772 61.300 0.163 0.000 1.100 303 I CB 2.283 40.358 38.000 0.126 0.000 1.238 303 I HN 0.186 nan 8.210 nan 0.000 0.445 304 V N 6.315 126.269 119.914 0.067 0.000 2.223 304 V HA 0.748 4.868 4.120 -0.000 0.000 0.249 304 V C 0.484 176.617 176.094 0.064 0.000 1.233 304 V CA -0.010 62.330 62.300 0.067 0.000 1.131 304 V CB -0.612 31.171 31.823 -0.068 0.000 1.298 304 V HN 0.817 nan 8.190 nan 0.000 0.498 305 A N 2.926 125.798 122.820 0.087 0.000 2.610 305 A HA 0.607 4.926 4.320 -0.000 0.000 0.291 305 A C -0.921 176.697 177.584 0.057 0.000 1.086 305 A CA -0.819 51.257 52.037 0.064 0.000 0.677 305 A CB 1.216 20.249 19.000 0.055 0.000 1.278 305 A HN 0.575 nan 8.150 nan 0.000 0.414 306 D N 0.692 121.128 120.400 0.060 0.000 2.450 306 D HA 0.211 4.851 4.640 -0.000 0.000 0.247 306 D C 1.577 177.881 176.300 0.007 0.000 1.162 306 D CA 0.426 54.462 54.000 0.060 0.000 0.879 306 D CB 0.301 41.182 40.800 0.135 0.000 1.163 306 D HN 0.481 nan 8.370 nan 0.000 0.472 307 I N 0.601 121.086 120.570 -0.141 0.000 2.493 307 I HA -0.143 4.027 4.170 -0.000 0.000 0.254 307 I C 1.126 177.197 176.117 -0.077 0.000 1.160 307 I CA 0.796 62.004 61.300 -0.154 0.000 1.445 307 I CB -0.454 37.372 38.000 -0.291 0.000 1.086 307 I HN 0.307 nan 8.210 nan 0.000 0.433 308 F N 2.007 122.072 119.950 0.192 0.000 2.128 308 F HA -0.082 4.445 4.527 -0.000 0.000 0.295 308 F C 2.266 178.074 175.800 0.013 0.000 1.100 308 F CA 1.084 59.141 58.000 0.094 0.000 1.260 308 F CB -0.711 38.339 39.000 0.084 0.000 1.009 308 F HN 0.011 nan 8.300 nan 0.000 0.476 309 D N 0.720 121.242 120.400 0.204 0.000 2.104 309 D HA -0.157 4.483 4.640 -0.000 0.000 0.194 309 D C 2.458 178.792 176.300 0.057 0.000 0.994 309 D CA 1.170 55.234 54.000 0.106 0.000 0.830 309 D CB -0.315 40.541 40.800 0.095 0.000 0.959 309 D HN 0.104 nan 8.370 nan 0.000 0.452 310 I N 1.222 121.823 120.570 0.053 0.000 2.179 310 I HA -0.188 3.982 4.170 -0.000 0.000 0.242 310 I C 2.381 178.505 176.117 0.012 0.000 1.088 310 I CA 1.037 62.358 61.300 0.035 0.000 1.357 310 I CB -0.929 37.098 38.000 0.045 0.000 1.051 310 I HN 0.112 nan 8.210 nan 0.000 0.409 311 E N 1.836 122.030 120.200 -0.010 0.000 2.070 311 E HA -0.277 4.073 4.350 -0.000 0.000 0.197 311 E C 1.974 178.507 176.600 -0.112 0.000 1.004 311 E CA 2.163 58.492 56.400 -0.118 0.000 0.805 311 E CB -0.074 29.370 29.700 -0.427 0.000 0.744 311 E HN 0.737 nan 8.360 nan 0.000 0.451 312 E N 0.113 120.268 120.200 -0.075 0.000 2.072 312 E HA -0.220 4.130 4.350 -0.000 0.000 0.191 312 E C 2.081 178.662 176.600 -0.033 0.000 0.985 312 E CA 1.427 57.794 56.400 -0.056 0.000 0.801 312 E CB -0.327 29.356 29.700 -0.029 0.000 0.750 312 E HN 0.092 nan 8.360 nan 0.000 0.452 313 E N 0.640 120.831 120.200 -0.015 0.000 2.106 313 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 313 E C 1.911 178.504 176.600 -0.010 0.000 0.984 313 E CA 0.646 57.041 56.400 -0.008 0.000 0.806 313 E CB -0.237 29.464 29.700 0.003 0.000 0.750 313 E HN 0.293 nan 8.360 nan 0.000 0.458 314 L N 0.886 122.102 121.223 -0.012 0.000 1.989 314 L HA -0.154 4.186 4.340 -0.000 0.000 0.211 314 L C 2.513 179.375 176.870 -0.013 0.000 1.071 314 L CA 2.859 57.696 54.840 -0.006 0.000 0.749 314 L CB -1.380 40.679 42.059 0.001 0.000 0.890 314 L HN 0.245 nan 8.230 nan 0.000 0.431 315 K N -0.728 119.653 120.400 -0.032 0.000 2.032 315 K HA -0.125 4.195 4.320 -0.000 0.000 0.209 315 K C 2.182 178.768 176.600 -0.024 0.000 1.048 315 K CA 1.953 58.219 56.287 -0.035 0.000 0.927 315 K CB -1.633 30.831 32.500 -0.060 0.000 0.712 315 K HN 0.568 nan 8.250 nan 0.000 0.441 316 A N 0.833 123.640 122.820 -0.023 0.000 1.902 316 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 316 A C 2.410 179.988 177.584 -0.011 0.000 1.181 316 A CA 1.839 53.866 52.037 -0.016 0.000 0.623 316 A CB -0.365 18.626 19.000 -0.015 0.000 0.818 316 A HN 0.706 nan 8.150 nan 0.000 0.443 317 Q N -0.625 119.170 119.800 -0.008 0.000 2.119 317 Q HA -0.030 4.310 4.340 -0.000 0.000 0.201 317 Q C 1.992 177.990 176.000 -0.002 0.000 0.972 317 Q CA 1.151 56.951 55.803 -0.005 0.000 0.847 317 Q CB -0.267 28.468 28.738 -0.005 0.000 0.903 317 Q HN 0.668 nan 8.270 nan 0.000 0.433 318 L N 0.262 121.485 121.223 -0.000 0.000 2.201 318 L HA -0.077 4.263 4.340 -0.000 0.000 0.212 318 L C 1.223 178.095 176.870 0.002 0.000 1.105 318 L CA 0.075 54.918 54.840 0.006 0.000 0.775 318 L CB -0.309 41.757 42.059 0.012 0.000 0.913 318 L HN 0.098 nan 8.230 nan 0.000 0.440 319 A N 0.000 122.818 122.820 -0.003 0.000 2.254 319 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 319 A CA 0.000 52.034 52.037 -0.004 0.000 0.836 319 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 319 A HN 0.000 nan 8.150 nan 0.000 0.486