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 3e8z_1_A DATA FIRST_RESID 6 DATA SEQUENCE KPIEIIGAPF SKGQPRGGVE KGPAALRKAG LVEKLKETEY NVRDHGDLAF DATA SEQUENCE VDVPNDSPFQ IVKNPRSVGK ANEQLAAVVA ETQKNGTISV VLGGDHSMAI DATA SEQUENCE GSISGHARVH PDLCVIWVDA HTDIATPLTT SSGNLHGQPV AFLLKELKGK DATA SEQUENCE FPDVPGFSWV TPCISAKDIV YIGLRDVDPG EHYIIKTLGI KYFSMTEVDK DATA SEQUENCE LGIGKVMEET FSYLLGRKKR PIHLSFDVDG LDPVFTPATG TPVVGGLSYR DATA SEQUENCE EGLYITEEIY KTGLLSGLDI MEVNPTLGKT PEEVTRTVNT AVALTLSCFG DATA SEQUENCE TKREGNHK 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.681 176.600 0.135 0.000 0.988 6 K CA 0.000 56.332 56.287 0.075 0.000 0.838 6 K CB 0.000 32.566 32.500 0.110 0.000 1.064 7 P HA 0.274 nan 4.420 nan 0.000 0.277 7 P C -0.497 176.829 177.300 0.043 0.000 1.276 7 P CA -0.369 62.779 63.100 0.079 0.000 0.788 7 P CB 0.932 32.650 31.700 0.029 0.000 1.114 8 I N -0.437 120.101 120.570 -0.054 0.000 2.530 8 I HA 0.302 4.405 4.170 -0.112 0.000 0.297 8 I C 0.133 176.181 176.117 -0.115 0.000 1.011 8 I CA -0.656 60.533 61.300 -0.185 0.000 1.107 8 I CB 1.876 39.598 38.000 -0.464 0.000 1.285 8 I HN 0.272 nan 8.210 nan 0.000 0.436 9 E N 6.309 126.454 120.200 -0.093 0.000 2.207 9 E HA 0.362 4.645 4.350 -0.112 0.000 0.250 9 E C -1.058 175.516 176.600 -0.043 0.000 0.890 9 E CA -0.495 55.880 56.400 -0.042 0.000 0.749 9 E CB 0.646 30.336 29.700 -0.016 0.000 1.193 9 E HN 0.280 nan 8.360 nan 0.000 0.423 10 I N 6.031 126.582 120.570 -0.032 0.000 2.452 10 I HA 0.230 4.333 4.170 -0.112 0.000 0.287 10 I C 0.113 176.242 176.117 0.021 0.000 1.079 10 I CA -0.179 61.111 61.300 -0.017 0.000 1.387 10 I CB 0.175 38.163 38.000 -0.019 0.000 1.404 10 I HN 0.599 nan 8.210 nan 0.000 0.522 11 I N 5.481 126.048 120.570 -0.004 0.000 2.439 11 I HA 0.379 4.482 4.170 -0.112 0.000 0.285 11 I C 0.568 176.692 176.117 0.013 0.000 1.021 11 I CA -0.490 60.788 61.300 -0.037 0.000 1.091 11 I CB 2.058 39.969 38.000 -0.148 0.000 1.242 11 I HN 0.582 nan 8.210 nan 0.000 0.439 12 G N 4.294 113.121 108.800 0.044 0.000 2.356 12 G HA2 0.621 4.514 3.960 -0.112 0.000 0.298 12 G HA3 0.621 4.514 3.960 -0.112 0.000 0.298 12 G C -0.359 174.593 174.900 0.086 0.000 1.145 12 G CA -0.389 44.748 45.100 0.062 0.000 0.850 12 G HN 0.740 nan 8.290 nan 0.000 0.487 13 A N 4.446 127.371 122.820 0.174 0.000 2.978 13 A HA 0.618 4.871 4.320 -0.112 0.000 0.341 13 A C -2.312 175.535 177.584 0.438 0.000 1.105 13 A CA -1.287 50.977 52.037 0.379 0.000 0.819 13 A CB 1.126 20.350 19.000 0.373 0.000 1.080 13 A HN 0.471 nan 8.150 nan 0.000 0.476 14 P HA 0.238 nan 4.420 nan 0.000 0.256 14 P C -1.021 176.571 177.300 0.485 0.000 1.688 14 P CA 0.362 63.647 63.100 0.309 0.000 1.162 14 P CB -0.440 31.366 31.700 0.177 0.000 1.870 15 F N 2.616 122.702 119.950 0.226 0.000 2.565 15 F HA 0.414 4.869 4.527 -0.120 0.000 0.313 15 F C 0.549 176.373 175.800 0.040 0.000 1.091 15 F CA -0.462 57.603 58.000 0.108 0.000 0.915 15 F CB 2.285 41.203 39.000 -0.137 0.000 1.208 15 F HN 0.109 nan 8.300 nan 0.000 0.453 16 S N 2.296 117.602 115.700 -0.656 0.000 2.728 16 S HA 0.140 4.543 4.470 -0.112 0.000 0.257 16 S C 0.988 175.184 174.600 -0.672 0.000 1.060 16 S CA -0.438 57.468 58.200 -0.490 0.000 1.126 16 S CB 0.023 63.080 63.200 -0.240 0.000 1.099 16 S HN 0.565 nan 8.310 nan 0.000 0.617 17 K N 2.005 121.681 120.400 -1.207 0.000 2.442 17 K HA 0.015 4.268 4.320 -0.112 0.000 0.200 17 K C 1.718 178.117 176.600 -0.335 0.000 1.045 17 K CA 1.158 57.038 56.287 -0.679 0.000 0.937 17 K CB -0.894 31.273 32.500 -0.555 0.000 0.757 17 K HN 0.586 nan 8.250 nan 0.000 0.474 18 G N 1.206 109.831 108.800 -0.292 0.000 2.848 18 G HA2 -0.102 3.791 3.960 -0.112 0.000 0.208 18 G HA3 -0.102 3.791 3.960 -0.112 0.000 0.208 18 G C 0.408 175.173 174.900 -0.224 0.000 1.152 18 G CA 0.179 45.259 45.100 -0.033 0.000 0.789 18 G HN 0.441 nan 8.290 nan 0.000 0.531 19 Q N -1.965 117.630 119.800 -0.342 0.000 2.565 19 Q HA 0.558 4.831 4.340 -0.112 0.000 0.294 19 Q C -2.682 173.164 176.000 -0.256 0.000 1.005 19 Q CA -1.571 53.945 55.803 -0.479 0.000 0.771 19 Q CB 1.332 29.586 28.738 -0.806 0.000 1.486 19 Q HN -0.103 nan 8.270 nan 0.000 0.422 20 P HA 0.083 nan 4.420 nan 0.000 0.226 20 P C -0.553 176.697 177.300 -0.083 0.000 1.161 20 P CA 0.427 63.464 63.100 -0.104 0.000 0.804 20 P CB 0.400 32.063 31.700 -0.061 0.000 0.829 21 R N 1.381 121.831 120.500 -0.082 0.000 2.272 21 R HA 0.363 4.636 4.340 -0.112 0.000 0.334 21 R C 0.915 177.183 176.300 -0.054 0.000 1.117 21 R CA -0.241 55.830 56.100 -0.049 0.000 0.966 21 R CB -0.641 29.646 30.300 -0.022 0.000 1.049 21 R HN 0.062 nan 8.270 nan 0.000 0.477 22 G N 0.187 108.959 108.800 -0.047 0.000 2.664 22 G HA2 0.320 4.213 3.960 -0.112 0.000 0.242 22 G HA3 0.320 4.213 3.960 -0.112 0.000 0.242 22 G C 0.904 175.790 174.900 -0.024 0.000 1.225 22 G CA 0.406 45.479 45.100 -0.045 0.000 0.849 22 G HN 0.650 nan 8.290 nan 0.000 0.581 23 G N -1.041 107.749 108.800 -0.017 0.000 2.339 23 G HA2 -0.257 3.636 3.960 -0.112 0.000 0.209 23 G HA3 -0.257 3.636 3.960 -0.112 0.000 0.209 23 G C 1.391 176.297 174.900 0.011 0.000 1.015 23 G CA 0.762 45.862 45.100 0.001 0.000 0.635 23 G HN 1.509 nan 8.290 nan 0.000 0.499 24 V N 1.851 121.768 119.914 0.004 0.000 2.720 24 V HA 0.000 4.053 4.120 -0.112 0.000 0.256 24 V C 2.456 178.577 176.094 0.045 0.000 1.082 24 V CA 3.084 65.399 62.300 0.025 0.000 1.101 24 V CB -0.225 31.610 31.823 0.021 0.000 0.693 24 V HN 0.618 nan 8.190 nan 0.000 0.479 25 E N -0.053 120.170 120.200 0.038 0.000 2.409 25 E HA -0.143 4.140 4.350 -0.112 0.000 0.198 25 E C 1.902 178.547 176.600 0.075 0.000 1.024 25 E CA 0.707 57.155 56.400 0.080 0.000 0.861 25 E CB -0.291 29.453 29.700 0.075 0.000 0.788 25 E HN 0.563 nan 8.360 nan 0.000 0.521 26 K N 0.392 120.822 120.400 0.051 0.000 2.400 26 K HA 0.107 4.360 4.320 -0.112 0.000 0.194 26 K C 2.026 178.653 176.600 0.044 0.000 1.033 26 K CA 0.481 56.794 56.287 0.043 0.000 1.021 26 K CB 0.095 32.613 32.500 0.030 0.000 0.808 26 K HN 0.245 nan 8.250 nan 0.000 0.505 27 G N 3.038 111.869 108.800 0.052 0.000 2.529 27 G HA2 -0.229 3.664 3.960 -0.112 0.000 0.219 27 G HA3 -0.229 3.664 3.960 -0.112 0.000 0.219 27 G C -1.047 173.880 174.900 0.046 0.000 1.177 27 G CA 0.792 45.921 45.100 0.048 0.000 0.773 27 G HN 0.220 nan 8.290 nan 0.000 0.573 28 P HA -0.078 nan 4.420 nan 0.000 0.215 28 P C 2.238 179.558 177.300 0.034 0.000 1.157 28 P CA 2.178 65.307 63.100 0.048 0.000 0.874 28 P CB -0.198 31.539 31.700 0.063 0.000 0.790 29 A N -0.218 122.622 122.820 0.034 0.000 1.933 29 A HA -0.109 4.144 4.320 -0.112 0.000 0.218 29 A C 2.318 179.914 177.584 0.020 0.000 1.175 29 A CA 2.081 54.132 52.037 0.024 0.000 0.628 29 A CB -1.617 17.397 19.000 0.023 0.000 0.814 29 A HN 0.192 nan 8.150 nan 0.000 0.444 30 A N -0.253 122.581 122.820 0.024 0.000 1.902 30 A HA -0.032 4.221 4.320 -0.112 0.000 0.217 30 A C 2.170 179.765 177.584 0.018 0.000 1.181 30 A CA 1.485 53.535 52.037 0.021 0.000 0.623 30 A CB -0.568 18.447 19.000 0.024 0.000 0.818 30 A HN 0.470 nan 8.150 nan 0.000 0.443 31 L N -1.274 119.960 121.223 0.019 0.000 2.056 31 L HA -0.143 4.130 4.340 -0.112 0.000 0.207 31 L C 2.882 179.758 176.870 0.010 0.000 1.078 31 L CA 1.194 56.043 54.840 0.014 0.000 0.749 31 L CB -0.457 41.609 42.059 0.013 0.000 0.901 31 L HN 0.354 nan 8.230 nan 0.000 0.433 32 R N 0.043 120.549 120.500 0.011 0.000 2.092 32 R HA -0.172 4.101 4.340 -0.112 0.000 0.231 32 R C 2.264 178.568 176.300 0.006 0.000 1.119 32 R CA 0.955 57.059 56.100 0.007 0.000 0.970 32 R CB -0.183 30.122 30.300 0.008 0.000 0.864 32 R HN 0.060 nan 8.270 nan 0.000 0.440 33 K N 1.088 121.493 120.400 0.008 0.000 2.152 33 K HA -0.102 4.151 4.320 -0.112 0.000 0.206 33 K C 1.594 178.199 176.600 0.007 0.000 1.048 33 K CA 1.589 57.880 56.287 0.008 0.000 0.933 33 K CB -0.216 32.290 32.500 0.010 0.000 0.721 33 K HN 0.171 nan 8.250 nan 0.000 0.447 34 A N -0.747 122.078 122.820 0.008 0.000 2.235 34 A HA 0.244 4.497 4.320 -0.112 0.000 0.208 34 A C 1.253 178.841 177.584 0.006 0.000 1.172 34 A CA 0.837 52.879 52.037 0.009 0.000 0.786 34 A CB -0.592 18.415 19.000 0.011 0.000 0.804 34 A HN 0.491 nan 8.150 nan 0.000 0.479 35 G N -1.271 107.531 108.800 0.004 0.000 2.149 35 G HA2 -0.228 3.665 3.960 -0.112 0.000 0.235 35 G HA3 -0.228 3.665 3.960 -0.112 0.000 0.235 35 G C 0.650 175.549 174.900 -0.001 0.000 1.018 35 G CA 0.501 45.601 45.100 0.001 0.000 0.728 35 G HN 0.867 nan 8.290 nan 0.000 0.508 36 L N 0.268 121.490 121.223 -0.001 0.000 2.013 36 L HA -0.040 4.233 4.340 -0.112 0.000 0.212 36 L C 2.798 179.660 176.870 -0.013 0.000 1.073 36 L CA 2.990 57.828 54.840 -0.004 0.000 0.753 36 L CB -0.660 41.397 42.059 -0.003 0.000 0.890 36 L HN 0.319 nan 8.230 nan 0.000 0.432 37 V N -0.376 119.528 119.914 -0.016 0.000 2.295 37 V HA -0.260 3.793 4.120 -0.112 0.000 0.246 37 V C 2.543 178.623 176.094 -0.024 0.000 1.049 37 V CA 1.917 64.201 62.300 -0.026 0.000 1.024 37 V CB -0.705 31.105 31.823 -0.022 0.000 0.648 37 V HN 0.450 nan 8.190 nan 0.000 0.447 38 E N 0.107 120.299 120.200 -0.014 0.000 2.150 38 E HA -0.158 4.125 4.350 -0.112 0.000 0.193 38 E C 2.187 178.783 176.600 -0.007 0.000 0.985 38 E CA 0.957 57.350 56.400 -0.010 0.000 0.814 38 E CB -0.242 29.454 29.700 -0.006 0.000 0.752 38 E HN 0.544 nan 8.360 nan 0.000 0.466 39 K N -0.000 120.396 120.400 -0.006 0.000 2.155 39 K HA 0.018 4.271 4.320 -0.112 0.000 0.203 39 K C 2.000 178.599 176.600 -0.001 0.000 1.052 39 K CA 0.558 56.846 56.287 -0.000 0.000 0.948 39 K CB -0.021 32.481 32.500 0.003 0.000 0.728 39 K HN 0.098 nan 8.250 nan 0.000 0.448 40 L N 1.131 122.345 121.223 -0.015 0.000 2.093 40 L HA -0.165 4.108 4.340 -0.112 0.000 0.208 40 L C 2.016 178.871 176.870 -0.025 0.000 1.085 40 L CA 1.289 56.109 54.840 -0.034 0.000 0.755 40 L CB -0.120 41.882 42.059 -0.095 0.000 0.904 40 L HN 0.096 nan 8.230 nan 0.000 0.435 41 K N -0.172 120.215 120.400 -0.022 0.000 2.209 41 K HA -0.174 4.079 4.320 -0.112 0.000 0.204 41 K C 1.759 178.364 176.600 0.008 0.000 1.048 41 K CA 1.013 57.294 56.287 -0.009 0.000 0.940 41 K CB -0.053 32.439 32.500 -0.013 0.000 0.729 41 K HN 0.397 nan 8.250 nan 0.000 0.451 42 E N 0.759 120.965 120.200 0.009 0.000 2.268 42 E HA -0.097 4.186 4.350 -0.112 0.000 0.195 42 E C 0.993 177.609 176.600 0.027 0.000 0.995 42 E CA 0.976 57.385 56.400 0.014 0.000 0.836 42 E CB -0.131 29.576 29.700 0.012 0.000 0.763 42 E HN 0.422 nan 8.360 nan 0.000 0.491 43 T N -0.830 113.754 114.554 0.049 0.000 2.729 43 T HA 0.079 4.362 4.350 -0.112 0.000 0.298 43 T C 0.999 175.755 174.700 0.093 0.000 1.013 43 T CA -0.622 61.533 62.100 0.091 0.000 0.957 43 T CB 0.878 69.852 68.868 0.177 0.000 1.130 43 T HN -0.202 nan 8.240 nan 0.000 0.526 44 E N -0.334 119.925 120.200 0.099 0.000 2.511 44 E HA 0.073 4.356 4.350 -0.112 0.000 0.196 44 E C -0.533 176.025 176.600 -0.069 0.000 1.066 44 E CA 0.287 56.680 56.400 -0.012 0.000 0.871 44 E CB -0.293 29.359 29.700 -0.080 0.000 0.863 44 E HN 0.619 nan 8.360 nan 0.000 0.520 45 Y N 0.889 121.185 120.300 -0.007 0.000 2.334 45 Y HA 0.197 4.681 4.550 -0.110 0.000 0.328 45 Y C 0.920 176.777 175.900 -0.072 0.000 1.130 45 Y CA -0.824 57.250 58.100 -0.043 0.000 1.163 45 Y CB 0.724 39.119 38.460 -0.110 0.000 1.207 45 Y HN -0.203 nan 8.280 nan 0.000 0.471 46 N N 1.485 120.235 118.700 0.083 0.000 2.514 46 N HA 0.345 5.018 4.740 -0.112 0.000 0.277 46 N C -1.062 174.447 175.510 -0.001 0.000 1.126 46 N CA -0.167 52.897 53.050 0.024 0.000 0.978 46 N CB 1.653 40.145 38.487 0.009 0.000 1.106 46 N HN 0.261 nan 8.380 nan 0.000 0.461 47 V N 2.214 122.110 119.914 -0.030 0.000 2.628 47 V HA 0.505 4.558 4.120 -0.112 0.000 0.306 47 V C 0.238 176.306 176.094 -0.043 0.000 1.045 47 V CA -0.772 61.489 62.300 -0.065 0.000 0.905 47 V CB 2.219 33.991 31.823 -0.086 0.000 0.997 47 V HN 0.508 nan 8.190 nan 0.000 0.436 48 R N 1.981 122.454 120.500 -0.044 0.000 2.574 48 R HA 0.371 4.644 4.340 -0.112 0.000 0.288 48 R C -1.732 174.560 176.300 -0.012 0.000 1.004 48 R CA -0.571 55.516 56.100 -0.022 0.000 0.895 48 R CB 2.009 32.303 30.300 -0.009 0.000 1.191 48 R HN 0.791 nan 8.270 nan 0.000 0.444 49 D N 2.119 122.516 120.400 -0.006 0.000 2.412 49 D HA 0.062 4.635 4.640 -0.112 0.000 0.224 49 D C 1.018 177.339 176.300 0.034 0.000 1.093 49 D CA -0.070 53.937 54.000 0.012 0.000 0.850 49 D CB 0.624 41.422 40.800 -0.003 0.000 1.046 49 D HN 0.547 nan 8.370 nan 0.000 0.507 50 H N 3.975 123.024 119.070 -0.035 0.000 2.491 50 H HA 0.013 4.504 4.556 -0.110 0.000 0.290 50 H C 0.856 176.159 175.328 -0.041 0.000 1.050 50 H CA 1.673 57.699 56.048 -0.036 0.000 1.309 50 H CB 0.321 30.064 29.762 -0.032 0.000 1.392 50 H HN 0.657 nan 8.280 nan 0.000 0.554 51 G N 0.746 109.602 108.800 0.094 0.000 2.582 51 G HA2 -0.198 3.695 3.960 -0.112 0.000 0.222 51 G HA3 -0.198 3.695 3.960 -0.112 0.000 0.222 51 G C -1.333 173.644 174.900 0.129 0.000 1.311 51 G CA -0.064 45.058 45.100 0.036 0.000 0.915 51 G HN 0.430 nan 8.290 nan 0.000 0.528 52 D N -0.309 120.116 120.400 0.042 0.000 2.332 52 D HA 0.665 5.238 4.640 -0.112 0.000 0.252 52 D C 0.680 176.946 176.300 -0.056 0.000 1.050 52 D CA -0.344 53.660 54.000 0.006 0.000 0.970 52 D CB 1.250 42.031 40.800 -0.031 0.000 1.141 52 D HN 0.462 nan 8.370 nan 0.000 0.485 53 L N 0.317 121.394 121.223 -0.244 0.000 2.360 53 L HA 0.521 4.794 4.340 -0.112 0.000 0.271 53 L C 0.191 176.664 176.870 -0.662 0.000 1.057 53 L CA -0.900 53.658 54.840 -0.470 0.000 0.803 53 L CB 1.327 42.924 42.059 -0.771 0.000 1.207 53 L HN 0.380 nan 8.230 nan 0.000 0.445 54 A N 2.928 125.456 122.820 -0.487 0.000 2.690 54 A HA 0.512 4.765 4.320 -0.112 0.000 0.342 54 A C -0.781 176.649 177.584 -0.257 0.000 1.410 54 A CA -0.464 51.384 52.037 -0.314 0.000 0.958 54 A CB -0.558 18.354 19.000 -0.146 0.000 1.153 54 A HN 0.405 nan 8.150 nan 0.000 0.497 55 F N 1.146 121.109 119.950 0.023 0.000 2.456 55 F HA 0.374 4.838 4.527 -0.104 0.000 0.358 55 F C 0.565 176.389 175.800 0.040 0.000 1.095 55 F CA -0.368 57.638 58.000 0.010 0.000 1.216 55 F CB 1.134 40.159 39.000 0.041 0.000 1.125 55 F HN 0.204 nan 8.300 nan 0.000 0.549 56 V N 4.743 124.774 119.914 0.195 0.000 2.417 56 V HA 0.312 4.365 4.120 -0.112 0.000 0.291 56 V C -0.218 175.948 176.094 0.121 0.000 1.024 56 V CA -0.782 61.593 62.300 0.125 0.000 0.861 56 V CB 1.133 32.994 31.823 0.064 0.000 0.985 56 V HN 0.675 nan 8.190 nan 0.000 0.436 57 D N 4.165 124.636 120.400 0.118 0.000 2.378 57 D HA 0.128 4.701 4.640 -0.112 0.000 0.238 57 D C -0.177 176.166 176.300 0.071 0.000 1.180 57 D CA 0.248 54.310 54.000 0.105 0.000 0.895 57 D CB 1.622 42.476 40.800 0.090 0.000 1.192 57 D HN 0.334 nan 8.370 nan 0.000 0.438 58 V N 3.329 123.284 119.914 0.068 0.000 2.407 58 V HA 0.087 4.140 4.120 -0.112 0.000 0.278 58 V C -1.252 174.873 176.094 0.051 0.000 1.037 58 V CA -1.221 61.110 62.300 0.052 0.000 0.900 58 V CB 1.268 33.121 31.823 0.050 0.000 0.983 58 V HN 0.460 nan 8.190 nan 0.000 0.459 59 P HA -0.199 nan 4.420 nan 0.000 0.220 59 P C 0.597 177.924 177.300 0.044 0.000 0.963 59 P CA 0.848 63.972 63.100 0.040 0.000 1.015 59 P CB 0.023 31.744 31.700 0.034 0.000 0.609 60 N N 0.997 119.724 118.700 0.045 0.000 2.819 60 N HA -0.046 4.627 4.740 -0.112 0.000 0.284 60 N C -0.705 174.843 175.510 0.063 0.000 1.196 60 N CA 0.233 53.313 53.050 0.050 0.000 1.114 60 N CB -1.148 37.367 38.487 0.047 0.000 1.437 60 N HN 0.059 nan 8.380 nan 0.000 0.518 61 D N 1.229 121.669 120.400 0.067 0.000 2.639 61 D HA 0.048 4.621 4.640 -0.112 0.000 0.233 61 D C -0.043 176.313 176.300 0.093 0.000 1.161 61 D CA -0.293 53.758 54.000 0.085 0.000 1.003 61 D CB -0.011 40.840 40.800 0.086 0.000 1.034 61 D HN 0.357 nan 8.370 nan 0.000 0.514 62 S N 1.578 117.336 115.700 0.098 0.000 2.593 62 S HA 0.500 4.903 4.470 -0.112 0.000 0.269 62 S C -2.321 172.359 174.600 0.134 0.000 1.334 62 S CA -1.244 57.015 58.200 0.098 0.000 1.015 62 S CB 0.979 64.232 63.200 0.088 0.000 0.912 62 S HN 0.132 nan 8.310 nan 0.000 0.541 63 P HA 0.151 nan 4.420 nan 0.000 0.266 63 P C -0.998 176.419 177.300 0.195 0.000 1.195 63 P CA -0.118 63.067 63.100 0.142 0.000 0.768 63 P CB 0.078 31.829 31.700 0.084 0.000 0.838 64 F N 4.433 124.435 119.950 0.086 0.000 2.303 64 F HA 0.207 4.662 4.527 -0.121 0.000 0.368 64 F C 1.095 176.937 175.800 0.071 0.000 1.105 64 F CA 0.252 58.304 58.000 0.087 0.000 1.153 64 F CB -0.269 38.803 39.000 0.120 0.000 1.362 64 F HN 0.528 nan 8.300 nan 0.000 0.511 65 Q N 2.835 122.447 119.800 -0.312 0.000 1.692 65 Q HA -0.373 3.900 4.340 -0.112 0.000 0.332 65 Q C 0.931 176.883 176.000 -0.080 0.000 0.767 65 Q CA 1.938 57.584 55.803 -0.262 0.000 0.934 65 Q CB -1.414 27.107 28.738 -0.362 0.000 2.756 65 Q HN 0.768 nan 8.270 nan 0.000 0.655 66 I N 1.089 121.637 120.570 -0.038 0.000 3.783 66 I HA 0.119 4.222 4.170 -0.112 0.000 0.310 66 I C 0.215 176.366 176.117 0.055 0.000 1.274 66 I CA 0.143 61.448 61.300 0.007 0.000 1.294 66 I CB 0.847 38.847 38.000 -0.001 0.000 1.051 66 I HN 0.166 nan 8.210 nan 0.000 0.435 67 V N 3.422 123.400 119.914 0.106 0.000 2.521 67 V HA 0.098 4.151 4.120 -0.112 0.000 0.286 67 V C 0.117 176.307 176.094 0.160 0.000 1.034 67 V CA -0.064 62.330 62.300 0.157 0.000 1.045 67 V CB 0.468 32.442 31.823 0.252 0.000 0.974 67 V HN 0.180 nan 8.190 nan 0.000 0.480 68 K N 3.744 124.219 120.400 0.126 0.000 2.118 68 K HA 0.402 4.655 4.320 -0.112 0.000 0.254 68 K C 0.343 177.022 176.600 0.131 0.000 0.961 68 K CA -0.780 55.573 56.287 0.109 0.000 0.876 68 K CB 0.657 33.194 32.500 0.061 0.000 1.077 68 K HN 0.686 nan 8.250 nan 0.000 0.440 69 N N 0.485 119.260 118.700 0.124 0.000 2.716 69 N HA -0.147 4.526 4.740 -0.112 0.000 0.250 69 N C -2.264 173.368 175.510 0.204 0.000 1.033 69 N CA 0.272 53.405 53.050 0.138 0.000 0.727 69 N CB -1.338 37.209 38.487 0.101 0.000 0.950 69 N HN 0.468 nan 8.380 nan 0.000 0.541 70 P HA -0.168 nan 4.420 nan 0.000 0.213 70 P C 1.494 178.966 177.300 0.287 0.000 1.170 70 P CA 1.500 64.812 63.100 0.353 0.000 0.902 70 P CB 0.112 32.004 31.700 0.320 0.000 0.789 71 R N -0.563 120.034 120.500 0.162 0.000 2.091 71 R HA -0.062 4.211 4.340 -0.112 0.000 0.238 71 R C 2.452 178.758 176.300 0.011 0.000 1.136 71 R CA 1.726 57.861 56.100 0.059 0.000 0.959 71 R CB -1.146 29.192 30.300 0.063 0.000 0.856 71 R HN 0.183 nan 8.270 nan 0.000 0.437 72 S N 0.418 116.165 115.700 0.078 0.000 2.368 72 S HA -0.080 4.323 4.470 -0.112 0.000 0.224 72 S C 2.108 176.752 174.600 0.073 0.000 1.029 72 S CA 1.152 59.411 58.200 0.098 0.000 0.988 72 S CB -0.082 63.222 63.200 0.174 0.000 0.838 72 S HN 0.071 nan 8.310 nan 0.000 0.462 73 V N 1.525 121.541 119.914 0.169 0.000 2.548 73 V HA -0.073 3.980 4.120 -0.112 0.000 0.249 73 V C 2.522 178.468 176.094 -0.247 0.000 1.055 73 V CA 1.768 64.154 62.300 0.144 0.000 1.065 73 V CB -1.280 30.777 31.823 0.390 0.000 0.681 73 V HN 0.581 nan 8.190 nan 0.000 0.462 74 G N -0.019 108.483 108.800 -0.496 0.000 2.394 74 G HA2 -0.267 3.626 3.960 -0.112 0.000 0.215 74 G HA3 -0.267 3.626 3.960 -0.112 0.000 0.215 74 G C 1.586 176.234 174.900 -0.418 0.000 1.165 74 G CA 1.035 45.528 45.100 -1.012 0.000 0.784 74 G HN 0.463 nan 8.290 nan 0.000 0.535 75 K N 1.395 121.608 120.400 -0.312 0.000 2.025 75 K HA 0.179 4.432 4.320 -0.112 0.000 0.207 75 K C 2.647 179.051 176.600 -0.326 0.000 1.049 75 K CA 1.634 57.758 56.287 -0.272 0.000 0.933 75 K CB -0.856 31.560 32.500 -0.140 0.000 0.714 75 K HN 0.141 nan 8.250 nan 0.000 0.438 76 A N 1.214 123.771 122.820 -0.437 0.000 1.883 76 A HA -0.195 4.058 4.320 -0.112 0.000 0.217 76 A C 2.066 179.288 177.584 -0.603 0.000 1.186 76 A CA 1.960 53.565 52.037 -0.719 0.000 0.624 76 A CB -0.787 17.135 19.000 -1.796 0.000 0.822 76 A HN 0.470 nan 8.150 nan 0.000 0.444 77 N N -0.616 117.768 118.700 -0.527 0.000 2.244 77 N HA -0.154 4.519 4.740 -0.112 0.000 0.183 77 N C 1.783 177.045 175.510 -0.413 0.000 1.016 77 N CA 1.431 54.323 53.050 -0.263 0.000 0.866 77 N CB -0.250 38.262 38.487 0.041 0.000 0.980 77 N HN 0.788 nan 8.380 nan 0.000 0.430 78 E N 1.187 120.895 120.200 -0.820 0.000 2.110 78 E HA -0.192 4.091 4.350 -0.112 0.000 0.193 78 E C 1.613 177.753 176.600 -0.766 0.000 0.988 78 E CA 1.052 56.499 56.400 -1.587 0.000 0.804 78 E CB 0.149 28.880 29.700 -1.615 0.000 0.745 78 E HN 0.442 nan 8.360 nan 0.000 0.458 79 Q N 0.027 119.578 119.800 -0.415 0.000 2.079 79 Q HA -0.140 4.133 4.340 -0.112 0.000 0.200 79 Q C 2.306 178.236 176.000 -0.117 0.000 0.974 79 Q CA 1.048 56.736 55.803 -0.192 0.000 0.840 79 Q CB -0.157 28.564 28.738 -0.028 0.000 0.898 79 Q HN 0.260 nan 8.270 nan 0.000 0.430 80 L N 1.040 122.219 121.223 -0.073 0.000 2.093 80 L HA -0.077 4.196 4.340 -0.112 0.000 0.208 80 L C 2.219 179.067 176.870 -0.037 0.000 1.085 80 L CA 1.834 56.666 54.840 -0.013 0.000 0.755 80 L CB -0.797 41.284 42.059 0.037 0.000 0.904 80 L HN 0.160 nan 8.230 nan 0.000 0.435 81 A N -0.300 122.473 122.820 -0.078 0.000 1.865 81 A HA -0.194 4.059 4.320 -0.112 0.000 0.217 81 A C 2.479 180.049 177.584 -0.024 0.000 1.191 81 A CA 2.166 54.202 52.037 -0.001 0.000 0.623 81 A CB -1.309 17.694 19.000 0.005 0.000 0.826 81 A HN 0.571 nan 8.150 nan 0.000 0.444 82 A N -0.747 122.013 122.820 -0.100 0.000 1.883 82 A HA -0.033 4.220 4.320 -0.112 0.000 0.217 82 A C 2.270 179.831 177.584 -0.039 0.000 1.186 82 A CA 1.937 53.934 52.037 -0.068 0.000 0.624 82 A CB -1.033 17.906 19.000 -0.102 0.000 0.822 82 A HN 0.427 nan 8.150 nan 0.000 0.444 83 V N -0.484 119.397 119.914 -0.056 0.000 2.295 83 V HA -0.223 3.830 4.120 -0.112 0.000 0.246 83 V C 2.553 178.610 176.094 -0.062 0.000 1.049 83 V CA 2.047 64.304 62.300 -0.072 0.000 1.024 83 V CB -0.664 31.059 31.823 -0.167 0.000 0.648 83 V HN 0.373 nan 8.190 nan 0.000 0.447 84 V N 0.115 120.007 119.914 -0.036 0.000 2.515 84 V HA -0.173 3.880 4.120 -0.112 0.000 0.250 84 V C 2.605 178.715 176.094 0.027 0.000 1.058 84 V CA 1.625 63.924 62.300 -0.001 0.000 1.064 84 V CB -0.916 30.938 31.823 0.051 0.000 0.675 84 V HN 0.549 nan 8.190 nan 0.000 0.461 85 A N -0.117 122.724 122.820 0.034 0.000 1.898 85 A HA -0.228 4.025 4.320 -0.112 0.000 0.216 85 A C 2.174 179.770 177.584 0.020 0.000 1.181 85 A CA 1.949 54.011 52.037 0.041 0.000 0.620 85 A CB -0.428 18.595 19.000 0.038 0.000 0.819 85 A HN 0.514 nan 8.150 nan 0.000 0.442 86 E N -0.111 120.096 120.200 0.011 0.000 2.017 86 E HA -0.164 4.119 4.350 -0.112 0.000 0.193 86 E C 2.306 178.915 176.600 0.016 0.000 0.997 86 E CA 2.385 58.792 56.400 0.012 0.000 0.804 86 E CB -0.509 29.201 29.700 0.015 0.000 0.757 86 E HN 0.710 nan 8.360 nan 0.000 0.448 87 T N -1.330 113.232 114.554 0.013 0.000 2.833 87 T HA -0.169 4.114 4.350 -0.112 0.000 0.269 87 T C 1.759 176.471 174.700 0.021 0.000 1.054 87 T CA 1.091 63.200 62.100 0.015 0.000 1.135 87 T CB -0.202 68.665 68.868 -0.002 0.000 0.869 87 T HN 0.024 nan 8.240 nan 0.000 0.466 88 Q N 1.283 121.097 119.800 0.023 0.000 2.079 88 Q HA 0.048 4.321 4.340 -0.112 0.000 0.200 88 Q C 2.381 178.406 176.000 0.041 0.000 0.974 88 Q CA 1.297 57.131 55.803 0.052 0.000 0.840 88 Q CB -0.252 28.530 28.738 0.074 0.000 0.898 88 Q HN 0.654 nan 8.270 nan 0.000 0.430 89 K N 0.675 121.079 120.400 0.008 0.000 2.209 89 K HA -0.055 4.198 4.320 -0.112 0.000 0.204 89 K C 1.076 177.688 176.600 0.020 0.000 1.048 89 K CA 0.721 57.005 56.287 -0.005 0.000 0.940 89 K CB 0.033 32.529 32.500 -0.007 0.000 0.729 89 K HN 0.101 nan 8.250 nan 0.000 0.451 90 N N 0.514 119.231 118.700 0.028 0.000 2.413 90 N HA 0.020 4.693 4.740 -0.112 0.000 0.207 90 N C 0.371 175.907 175.510 0.043 0.000 1.206 90 N CA 0.644 53.712 53.050 0.031 0.000 0.832 90 N CB 0.549 39.050 38.487 0.025 0.000 1.037 90 N HN 0.329 nan 8.380 nan 0.000 0.467 91 G N 0.877 109.716 108.800 0.065 0.000 2.258 91 G HA2 -0.299 3.594 3.960 -0.112 0.000 0.274 91 G HA3 -0.299 3.594 3.960 -0.112 0.000 0.274 91 G C 0.322 175.267 174.900 0.076 0.000 1.021 91 G CA 1.169 46.319 45.100 0.083 0.000 0.798 91 G HN 0.549 nan 8.290 nan 0.000 0.507 92 T N -2.133 112.461 114.554 0.066 0.000 2.932 92 T HA 0.741 5.024 4.350 -0.112 0.000 0.289 92 T C 0.167 174.892 174.700 0.042 0.000 1.039 92 T CA -1.081 61.049 62.100 0.050 0.000 1.024 92 T CB 1.966 70.849 68.868 0.025 0.000 1.090 92 T HN 0.511 nan 8.240 nan 0.000 0.496 93 I N 3.366 123.956 120.570 0.032 0.000 2.325 93 I HA 0.292 4.395 4.170 -0.112 0.000 0.291 93 I C 0.872 176.973 176.117 -0.027 0.000 1.019 93 I CA -0.541 60.771 61.300 0.020 0.000 1.302 93 I CB 1.385 39.440 38.000 0.090 0.000 1.401 93 I HN 0.827 nan 8.210 nan 0.000 0.485 94 S N 5.962 121.630 115.700 -0.053 0.000 2.537 94 S HA 0.611 5.014 4.470 -0.112 0.000 0.275 94 S C -0.433 174.160 174.600 -0.012 0.000 1.272 94 S CA -0.699 57.474 58.200 -0.045 0.000 1.050 94 S CB 1.497 64.664 63.200 -0.056 0.000 0.961 94 S HN 0.343 nan 8.310 nan 0.000 0.496 95 V N 3.908 123.818 119.914 -0.005 0.000 2.419 95 V HA 0.339 4.392 4.120 -0.112 0.000 0.287 95 V C -0.543 175.563 176.094 0.021 0.000 1.017 95 V CA -0.734 61.582 62.300 0.027 0.000 0.844 95 V CB 1.530 33.374 31.823 0.034 0.000 1.011 95 V HN 0.866 nan 8.190 nan 0.000 0.429 96 V N 6.629 126.568 119.914 0.042 0.000 2.383 96 V HA 0.455 4.508 4.120 -0.112 0.000 0.275 96 V C -0.029 176.099 176.094 0.057 0.000 1.036 96 V CA -0.422 61.911 62.300 0.055 0.000 0.889 96 V CB 1.520 33.398 31.823 0.091 0.000 0.985 96 V HN 0.621 nan 8.190 nan 0.000 0.459 97 L N 5.151 126.408 121.223 0.056 0.000 2.282 97 L HA 0.832 5.105 4.340 -0.112 0.000 0.288 97 L C 0.729 177.652 176.870 0.087 0.000 1.033 97 L CA -0.006 54.867 54.840 0.054 0.000 0.807 97 L CB 1.279 43.364 42.059 0.043 0.000 1.209 97 L HN 0.775 nan 8.230 nan 0.000 0.423 98 G N 1.319 110.174 108.800 0.091 0.000 3.222 98 G HA2 0.663 4.556 3.960 -0.112 0.000 0.263 98 G HA3 0.663 4.556 3.960 -0.112 0.000 0.263 98 G C -0.077 174.907 174.900 0.140 0.000 1.312 98 G CA 0.074 45.258 45.100 0.140 0.000 0.934 98 G HN 0.635 nan 8.290 nan 0.000 0.577 99 G N -0.648 108.266 108.800 0.190 0.000 3.380 99 G HA2 0.421 4.314 3.960 -0.112 0.000 0.188 99 G HA3 0.421 4.314 3.960 -0.112 0.000 0.188 99 G C -0.037 174.951 174.900 0.146 0.000 1.892 99 G CA 0.620 45.814 45.100 0.158 0.000 0.912 99 G HN 0.856 nan 8.290 nan 0.000 0.609 100 D N -2.494 118.007 120.400 0.169 0.000 2.354 100 D HA 0.162 4.735 4.640 -0.112 0.000 0.247 100 D C 0.743 177.228 176.300 0.309 0.000 1.138 100 D CA -0.456 53.673 54.000 0.214 0.000 0.958 100 D CB 0.853 41.743 40.800 0.151 0.000 1.144 100 D HN 0.465 nan 8.370 nan 0.000 0.458 101 H N -1.035 118.183 119.070 0.247 0.000 2.567 101 H HA -0.074 4.429 4.556 -0.088 0.000 0.276 101 H C 1.519 177.003 175.328 0.260 0.000 1.016 101 H CA 0.438 56.617 56.048 0.217 0.000 1.186 101 H CB 0.376 30.259 29.762 0.202 0.000 1.351 101 H HN 0.504 nan 8.280 nan 0.000 0.605 102 S N -0.191 115.742 115.700 0.389 0.000 2.447 102 S HA -0.139 4.264 4.470 -0.112 0.000 0.233 102 S C 1.900 176.639 174.600 0.232 0.000 1.006 102 S CA 0.542 58.913 58.200 0.284 0.000 0.957 102 S CB -0.081 63.292 63.200 0.289 0.000 0.773 102 S HN 0.314 nan 8.310 nan 0.000 0.507 103 M N 1.616 121.361 119.600 0.240 0.000 2.632 103 M HA 0.225 4.638 4.480 -0.112 0.000 0.256 103 M C 2.256 178.677 176.300 0.201 0.000 1.080 103 M CA 0.658 56.047 55.300 0.148 0.000 1.084 103 M CB -1.845 30.836 32.600 0.134 0.000 1.439 103 M HN 0.578 nan 8.290 nan 0.000 0.509 104 A N 0.216 123.200 122.820 0.273 0.000 2.121 104 A HA -0.068 4.185 4.320 -0.112 0.000 0.218 104 A C 2.230 179.947 177.584 0.221 0.000 1.154 104 A CA 0.805 53.001 52.037 0.265 0.000 0.679 104 A CB -0.623 18.531 19.000 0.257 0.000 0.795 104 A HN 0.445 nan 8.150 nan 0.000 0.458 105 I N -0.508 120.190 120.570 0.213 0.000 2.113 105 I HA -0.205 3.898 4.170 -0.112 0.000 0.238 105 I C 2.761 179.039 176.117 0.268 0.000 1.070 105 I CA 1.365 62.791 61.300 0.211 0.000 1.332 105 I CB -0.723 37.398 38.000 0.201 0.000 1.044 105 I HN 0.392 nan 8.210 nan 0.000 0.402 106 G N -0.484 108.483 108.800 0.280 0.000 2.404 106 G HA2 -0.283 3.610 3.960 -0.112 0.000 0.215 106 G HA3 -0.283 3.610 3.960 -0.112 0.000 0.215 106 G C 1.767 176.788 174.900 0.201 0.000 1.174 106 G CA 0.992 46.258 45.100 0.278 0.000 0.780 106 G HN 0.377 nan 8.290 nan 0.000 0.537 107 S N 0.280 116.086 115.700 0.177 0.000 2.359 107 S HA -0.125 4.278 4.470 -0.112 0.000 0.222 107 S C 2.412 177.120 174.600 0.180 0.000 1.038 107 S CA 1.458 59.776 58.200 0.197 0.000 1.051 107 S CB -0.335 63.016 63.200 0.251 0.000 0.944 107 S HN 0.339 nan 8.310 nan 0.000 0.433 108 I N 0.743 121.348 120.570 0.058 0.000 2.252 108 I HA -0.126 3.977 4.170 -0.112 0.000 0.245 108 I C 2.632 178.786 176.117 0.061 0.000 1.102 108 I CA 1.049 62.285 61.300 -0.106 0.000 1.385 108 I CB -0.402 37.507 38.000 -0.152 0.000 1.064 108 I HN 0.304 nan 8.210 nan 0.000 0.414 109 S N 0.700 116.486 115.700 0.142 0.000 2.348 109 S HA -0.152 4.251 4.470 -0.112 0.000 0.221 109 S C 2.123 176.842 174.600 0.197 0.000 1.033 109 S CA 1.538 59.849 58.200 0.185 0.000 1.010 109 S CB -0.810 62.579 63.200 0.315 0.000 0.891 109 S HN 0.635 nan 8.310 nan 0.000 0.442 110 G N 0.410 109.335 108.800 0.208 0.000 2.446 110 G HA2 -0.288 3.605 3.960 -0.112 0.000 0.217 110 G HA3 -0.288 3.605 3.960 -0.112 0.000 0.217 110 G C 1.169 176.192 174.900 0.206 0.000 1.168 110 G CA 1.255 46.457 45.100 0.170 0.000 0.771 110 G HN 0.680 nan 8.290 nan 0.000 0.551 111 H N 0.546 119.686 119.070 0.117 0.000 2.353 111 H HA 0.027 4.516 4.556 -0.113 0.000 0.300 111 H C 2.794 178.205 175.328 0.138 0.000 1.090 111 H CA 0.913 57.056 56.048 0.157 0.000 1.327 111 H CB 0.089 29.989 29.762 0.229 0.000 1.383 111 H HN 0.361 nan 8.280 nan 0.000 0.508 112 A N 0.955 123.855 122.820 0.134 0.000 2.015 112 A HA -0.119 4.134 4.320 -0.112 0.000 0.219 112 A C 2.368 179.991 177.584 0.064 0.000 1.163 112 A CA 0.942 53.005 52.037 0.044 0.000 0.646 112 A CB -0.344 18.666 19.000 0.017 0.000 0.806 112 A HN 0.438 nan 8.150 nan 0.000 0.448 113 R N -0.700 119.851 120.500 0.084 0.000 2.096 113 R HA -0.095 4.178 4.340 -0.112 0.000 0.235 113 R C 1.900 178.207 176.300 0.011 0.000 1.127 113 R CA 1.609 57.743 56.100 0.057 0.000 0.968 113 R CB -0.390 29.954 30.300 0.073 0.000 0.861 113 R HN 0.424 nan 8.270 nan 0.000 0.440 114 V N -0.686 119.220 119.914 -0.014 0.000 2.446 114 V HA -0.113 3.940 4.120 -0.112 0.000 0.244 114 V C 0.279 176.178 176.094 -0.324 0.000 1.039 114 V CA 1.291 63.482 62.300 -0.182 0.000 1.045 114 V CB -0.300 31.373 31.823 -0.250 0.000 0.681 114 V HN 0.321 nan 8.190 nan 0.000 0.459 115 H N 0.840 119.975 119.070 0.108 0.000 2.530 115 H HA 0.266 4.754 4.556 -0.113 0.000 0.246 115 H C -1.871 173.455 175.328 -0.003 0.000 1.346 115 H CA -1.686 54.396 56.048 0.057 0.000 1.424 115 H CB 1.012 30.822 29.762 0.080 0.000 1.445 115 H HN 0.170 nan 8.280 nan 0.000 0.511 116 P HA -0.151 nan 4.420 nan 0.000 0.228 116 P C 0.430 177.749 177.300 0.032 0.000 1.151 116 P CA 1.012 64.137 63.100 0.042 0.000 0.770 116 P CB 0.478 32.197 31.700 0.032 0.000 0.786 117 D N -0.528 119.903 120.400 0.050 0.000 2.368 117 D HA 0.037 4.610 4.640 -0.112 0.000 0.218 117 D C 0.909 177.215 176.300 0.010 0.000 1.112 117 D CA -0.385 53.630 54.000 0.026 0.000 0.834 117 D CB -0.809 40.010 40.800 0.032 0.000 0.953 117 D HN 0.125 nan 8.370 nan 0.000 0.505 118 L N 0.860 122.079 121.223 -0.007 0.000 2.482 118 L HA 0.309 4.582 4.340 -0.112 0.000 0.273 118 L C 0.262 177.125 176.870 -0.012 0.000 1.228 118 L CA -1.306 53.506 54.840 -0.046 0.000 0.827 118 L CB 0.258 42.196 42.059 -0.202 0.000 1.099 118 L HN 0.191 nan 8.230 nan 0.000 0.494 119 C N 0.639 119.955 119.300 0.027 0.000 2.562 119 C HA 0.944 5.337 4.460 -0.112 0.000 0.332 119 C C -0.002 175.061 174.990 0.121 0.000 1.201 119 C CA -0.902 58.155 59.018 0.064 0.000 1.803 119 C CB 1.002 28.788 27.740 0.076 0.000 2.328 119 C HN 0.809 nan 8.230 nan 0.000 0.500 120 V N 2.399 122.394 119.914 0.134 0.000 2.495 120 V HA 0.515 4.568 4.120 -0.112 0.000 0.298 120 V C -0.228 175.979 176.094 0.188 0.000 1.031 120 V CA -0.335 62.085 62.300 0.200 0.000 0.871 120 V CB 1.557 33.502 31.823 0.204 0.000 0.988 120 V HN 0.844 nan 8.190 nan 0.000 0.432 121 I N 4.161 124.858 120.570 0.212 0.000 2.382 121 I HA 0.304 4.407 4.170 -0.112 0.000 0.285 121 I C -0.868 175.371 176.117 0.203 0.000 1.007 121 I CA -0.208 61.196 61.300 0.172 0.000 1.142 121 I CB 1.267 39.347 38.000 0.133 0.000 1.289 121 I HN 0.656 nan 8.210 nan 0.000 0.453 122 W N 8.333 129.622 121.300 -0.018 0.000 2.282 122 W HA 0.444 5.083 4.660 -0.035 0.000 0.322 122 W C -1.294 175.254 176.519 0.049 0.000 1.011 122 W CA -0.555 56.806 57.345 0.027 0.000 1.392 122 W CB 1.431 30.848 29.460 -0.071 0.000 1.215 122 W HN 0.086 nan 8.180 nan 0.000 0.394 123 V N 6.894 126.733 119.914 -0.126 0.000 2.353 123 V HA 0.238 4.291 4.120 -0.112 0.000 0.264 123 V C -0.011 175.957 176.094 -0.209 0.000 1.049 123 V CA 0.183 62.303 62.300 -0.300 0.000 0.896 123 V CB 0.809 32.037 31.823 -0.992 0.000 1.025 123 V HN 0.415 nan 8.190 nan 0.000 0.475 124 D N 2.993 123.456 120.400 0.104 0.000 2.622 124 D HA 0.526 5.099 4.640 -0.112 0.000 0.255 124 D C 0.455 176.848 176.300 0.154 0.000 1.246 124 D CA -0.027 54.103 54.000 0.216 0.000 0.795 124 D CB 2.683 43.816 40.800 0.554 0.000 1.369 124 D HN 0.355 nan 8.370 nan 0.000 0.425 125 A N 0.977 123.860 122.820 0.105 0.000 2.072 125 A HA 0.099 4.352 4.320 -0.112 0.000 0.216 125 A C 0.288 177.648 177.584 -0.373 0.000 1.156 125 A CA 1.066 53.012 52.037 -0.152 0.000 0.701 125 A CB -0.285 18.563 19.000 -0.253 0.000 0.816 125 A HN 0.538 nan 8.150 nan 0.000 0.458 126 H N -2.178 116.946 119.070 0.089 0.000 2.616 126 H HA 0.438 4.917 4.556 -0.128 0.000 0.353 126 H C 1.243 176.564 175.328 -0.012 0.000 1.170 126 H CA 0.193 56.255 56.048 0.023 0.000 1.212 126 H CB 1.212 30.995 29.762 0.036 0.000 1.653 126 H HN 0.115 nan 8.280 nan 0.000 0.537 127 T N -2.902 111.580 114.554 -0.120 0.000 3.057 127 T HA -0.016 4.267 4.350 -0.112 0.000 0.254 127 T C 0.179 174.731 174.700 -0.246 0.000 1.094 127 T CA 0.224 62.039 62.100 -0.476 0.000 1.088 127 T CB -0.203 68.265 68.868 -0.667 0.000 0.934 127 T HN 0.626 nan 8.240 nan 0.000 0.497 128 D N 0.443 120.808 120.400 -0.059 0.000 2.733 128 D HA -0.161 4.412 4.640 -0.112 0.000 0.232 128 D C 0.250 176.461 176.300 -0.149 0.000 1.161 128 D CA 0.422 54.391 54.000 -0.052 0.000 0.653 128 D CB -1.454 39.402 40.800 0.092 0.000 1.052 128 D HN 0.576 nan 8.370 nan 0.000 0.424 129 I N -1.323 119.152 120.570 -0.159 0.000 3.974 129 I HA 0.214 4.317 4.170 -0.112 0.000 0.334 129 I C 0.891 176.924 176.117 -0.141 0.000 1.437 129 I CA -0.151 61.055 61.300 -0.158 0.000 1.113 129 I CB 0.089 38.001 38.000 -0.146 0.000 1.063 129 I HN 0.080 nan 8.210 nan 0.000 0.400 130 A N 0.706 123.457 122.820 -0.115 0.000 2.406 130 A HA 0.414 4.667 4.320 -0.112 0.000 0.243 130 A C 0.550 178.019 177.584 -0.192 0.000 1.082 130 A CA 0.482 52.450 52.037 -0.115 0.000 0.786 130 A CB 0.113 19.071 19.000 -0.070 0.000 1.029 130 A HN 0.462 nan 8.150 nan 0.000 0.495 131 T N -1.904 112.500 114.554 -0.251 0.000 2.927 131 T HA 0.592 4.875 4.350 -0.112 0.000 0.286 131 T C -2.337 172.170 174.700 -0.321 0.000 1.040 131 T CA -1.735 60.068 62.100 -0.495 0.000 1.010 131 T CB 1.414 69.891 68.868 -0.650 0.000 1.177 131 T HN 0.215 nan 8.240 nan 0.000 0.546 132 P HA 0.052 nan 4.420 nan 0.000 0.223 132 P C 1.166 178.453 177.300 -0.021 0.000 1.144 132 P CA 0.891 63.947 63.100 -0.073 0.000 0.783 132 P CB -0.030 31.715 31.700 0.077 0.000 0.771 133 L N -2.115 119.077 121.223 -0.051 0.000 2.316 133 L HA 0.025 4.298 4.340 -0.112 0.000 0.207 133 L C 2.386 179.229 176.870 -0.046 0.000 1.070 133 L CA 1.661 56.486 54.840 -0.025 0.000 0.820 133 L CB -1.251 40.811 42.059 0.004 0.000 0.992 133 L HN 0.061 nan 8.230 nan 0.000 0.466 134 T N -4.124 110.390 114.554 -0.067 0.000 3.009 134 T HA -0.072 4.211 4.350 -0.112 0.000 0.258 134 T C 1.220 175.891 174.700 -0.048 0.000 1.063 134 T CA 0.329 62.392 62.100 -0.061 0.000 1.139 134 T CB -0.415 68.413 68.868 -0.065 0.000 0.890 134 T HN 0.109 nan 8.240 nan 0.000 0.471 135 T N 2.851 117.375 114.554 -0.050 0.000 2.891 135 T HA 0.072 4.355 4.350 -0.112 0.000 0.296 135 T C 1.115 175.807 174.700 -0.012 0.000 1.025 135 T CA 0.595 62.680 62.100 -0.025 0.000 1.149 135 T CB 0.235 69.097 68.868 -0.010 0.000 1.007 135 T HN 0.564 nan 8.240 nan 0.000 0.528 136 S N 2.252 117.950 115.700 -0.004 0.000 2.572 136 S HA 0.178 4.581 4.470 -0.112 0.000 0.228 136 S C 1.434 176.041 174.600 0.011 0.000 0.963 136 S CA 0.249 58.448 58.200 -0.001 0.000 0.939 136 S CB 0.099 63.298 63.200 -0.003 0.000 0.804 136 S HN 0.797 nan 8.310 nan 0.000 0.480 137 S N -0.736 114.977 115.700 0.022 0.000 2.691 137 S HA 0.514 4.917 4.470 -0.112 0.000 0.258 137 S C 1.532 176.156 174.600 0.040 0.000 1.078 137 S CA 0.458 58.678 58.200 0.034 0.000 1.000 137 S CB -0.326 62.906 63.200 0.052 0.000 0.942 137 S HN 1.460 nan 8.310 nan 0.000 0.521 138 G N 2.286 111.114 108.800 0.046 0.000 2.148 138 G HA2 -0.215 3.678 3.960 -0.112 0.000 0.254 138 G HA3 -0.215 3.678 3.960 -0.112 0.000 0.254 138 G C -0.447 174.499 174.900 0.076 0.000 0.981 138 G CA 0.095 45.231 45.100 0.060 0.000 0.670 138 G HN 0.543 nan 8.290 nan 0.000 0.528 139 N N 0.270 119.024 118.700 0.090 0.000 2.419 139 N HA 0.440 5.113 4.740 -0.112 0.000 0.264 139 N C 1.576 177.194 175.510 0.180 0.000 1.031 139 N CA -0.493 52.619 53.050 0.103 0.000 0.951 139 N CB 1.362 39.905 38.487 0.093 0.000 1.101 139 N HN 0.137 nan 8.380 nan 0.000 0.488 140 L N 1.441 122.751 121.223 0.145 0.000 2.353 140 L HA -0.163 4.110 4.340 -0.112 0.000 0.220 140 L C 1.869 178.876 176.870 0.228 0.000 1.133 140 L CA 1.040 55.967 54.840 0.146 0.000 0.798 140 L CB -0.456 41.672 42.059 0.116 0.000 0.922 140 L HN 0.712 nan 8.230 nan 0.000 0.445 141 H N -2.527 116.601 119.070 0.095 0.000 2.563 141 H HA 0.069 4.568 4.556 -0.094 0.000 0.272 141 H C 1.655 177.058 175.328 0.126 0.000 1.005 141 H CA 0.409 56.540 56.048 0.140 0.000 1.171 141 H CB 0.022 29.869 29.762 0.143 0.000 1.351 141 H HN 0.190 nan 8.280 nan 0.000 0.602 142 G N 0.103 108.986 108.800 0.138 0.000 3.502 142 G HA2 0.086 3.979 3.960 -0.112 0.000 0.267 142 G HA3 0.086 3.979 3.960 -0.112 0.000 0.267 142 G C 0.621 175.529 174.900 0.014 0.000 1.090 142 G CA -0.290 44.789 45.100 -0.035 0.000 0.795 142 G HN 0.466 nan 8.290 nan 0.000 0.535 143 Q N -0.323 119.515 119.800 0.063 0.000 2.113 143 Q HA 0.086 4.359 4.340 -0.112 0.000 0.225 143 Q C -1.197 174.880 176.000 0.128 0.000 0.786 143 Q CA -0.645 55.196 55.803 0.063 0.000 0.989 143 Q CB 1.111 29.930 28.738 0.136 0.000 1.174 143 Q HN 0.253 nan 8.270 nan 0.000 0.470 144 P HA -0.193 nan 4.420 nan 0.000 0.216 144 P C 1.377 178.730 177.300 0.089 0.000 1.157 144 P CA 1.311 64.484 63.100 0.121 0.000 0.880 144 P CB 0.112 31.931 31.700 0.198 0.000 0.791 145 V N 0.268 120.118 119.914 -0.106 0.000 2.720 145 V HA -0.181 3.872 4.120 -0.112 0.000 0.256 145 V C 2.834 178.879 176.094 -0.083 0.000 1.082 145 V CA 1.821 63.999 62.300 -0.203 0.000 1.101 145 V CB -1.689 29.869 31.823 -0.442 0.000 0.693 145 V HN 0.129 nan 8.190 nan 0.000 0.479 146 A N -0.437 122.344 122.820 -0.064 0.000 1.930 146 A HA -0.098 4.155 4.320 -0.112 0.000 0.217 146 A C 1.900 179.406 177.584 -0.130 0.000 1.175 146 A CA 1.448 53.372 52.037 -0.189 0.000 0.627 146 A CB -0.542 18.196 19.000 -0.436 0.000 0.815 146 A HN 0.488 nan 8.150 nan 0.000 0.443 147 F N -0.446 119.445 119.950 -0.098 0.000 2.615 147 F HA 0.162 4.593 4.527 -0.160 0.000 0.297 147 F C 1.800 177.604 175.800 0.007 0.000 1.124 147 F CA 0.561 58.573 58.000 0.020 0.000 1.451 147 F CB -0.130 38.833 39.000 -0.063 0.000 1.103 147 F HN 0.080 nan 8.300 nan 0.000 0.569 148 L N -1.024 120.294 121.223 0.159 0.000 2.298 148 L HA 0.090 4.363 4.340 -0.112 0.000 0.209 148 L C 0.741 177.630 176.870 0.032 0.000 1.084 148 L CA 0.163 55.050 54.840 0.079 0.000 0.816 148 L CB -0.055 42.042 42.059 0.064 0.000 0.967 148 L HN -0.055 nan 8.230 nan 0.000 0.460 149 L N 0.835 122.067 121.223 0.014 0.000 2.367 149 L HA 0.032 4.305 4.340 -0.112 0.000 0.275 149 L C 1.262 178.137 176.870 0.009 0.000 1.129 149 L CA 0.146 54.985 54.840 -0.003 0.000 0.839 149 L CB 1.239 43.285 42.059 -0.023 0.000 1.133 149 L HN 0.112 nan 8.230 nan 0.000 0.453 150 K N 1.905 122.303 120.400 -0.002 0.000 2.057 150 K HA -0.169 4.084 4.320 -0.112 0.000 0.206 150 K C 1.444 178.039 176.600 -0.008 0.000 1.050 150 K CA 1.307 57.589 56.287 -0.008 0.000 0.935 150 K CB 0.133 32.627 32.500 -0.011 0.000 0.715 150 K HN 0.528 nan 8.250 nan 0.000 0.439 151 E N 0.844 121.040 120.200 -0.006 0.000 2.331 151 E HA -0.126 4.157 4.350 -0.112 0.000 0.199 151 E C 1.446 178.051 176.600 0.009 0.000 1.008 151 E CA 0.827 57.224 56.400 -0.005 0.000 0.843 151 E CB -0.014 29.679 29.700 -0.010 0.000 0.761 151 E HN 0.259 nan 8.360 nan 0.000 0.507 152 L N -0.034 121.206 121.223 0.030 0.000 2.585 152 L HA 0.127 4.400 4.340 -0.112 0.000 0.226 152 L C 0.963 177.897 176.870 0.106 0.000 1.113 152 L CA -0.244 54.650 54.840 0.090 0.000 0.876 152 L CB 0.021 42.141 42.059 0.102 0.000 1.072 152 L HN -0.029 nan 8.230 nan 0.000 0.468 153 K N 1.096 121.497 120.400 0.002 0.000 2.511 153 K HA 0.027 4.280 4.320 -0.112 0.000 0.280 153 K C 1.198 177.683 176.600 -0.191 0.000 1.008 153 K CA 1.017 57.229 56.287 -0.126 0.000 1.050 153 K CB 0.308 32.752 32.500 -0.093 0.000 0.889 153 K HN 0.233 nan 8.250 nan 0.000 0.484 154 G N 3.688 112.260 108.800 -0.380 0.000 2.189 154 G HA2 -0.270 3.623 3.960 -0.112 0.000 0.267 154 G HA3 -0.270 3.623 3.960 -0.112 0.000 0.267 154 G C 0.629 175.397 174.900 -0.220 0.000 0.975 154 G CA 0.414 45.331 45.100 -0.304 0.000 0.644 154 G HN 0.659 nan 8.290 nan 0.000 0.537 155 K N -0.244 120.075 120.400 -0.135 0.000 2.505 155 K HA 0.338 4.591 4.320 -0.112 0.000 0.192 155 K C 0.317 177.028 176.600 0.185 0.000 1.025 155 K CA 0.687 57.007 56.287 0.056 0.000 1.086 155 K CB -0.367 32.215 32.500 0.137 0.000 0.840 155 K HN 0.812 nan 8.250 nan 0.000 0.514 156 F N -1.714 118.177 119.950 -0.099 0.000 2.665 156 F HA 0.478 4.983 4.527 -0.037 0.000 0.308 156 F C -3.071 172.692 175.800 -0.061 0.000 1.112 156 F CA -3.290 54.656 58.000 -0.091 0.000 0.972 156 F CB -0.003 38.907 39.000 -0.150 0.000 1.295 156 F HN -0.280 nan 8.300 nan 0.000 0.440 157 P HA 0.076 nan 4.420 nan 0.000 0.267 157 P C -0.704 176.618 177.300 0.036 0.000 1.201 157 P CA 0.022 63.179 63.100 0.095 0.000 0.775 157 P CB 0.525 32.394 31.700 0.282 0.000 0.854 158 D N 0.658 121.038 120.400 -0.033 0.000 2.458 158 D HA 0.042 4.615 4.640 -0.112 0.000 0.243 158 D C -0.229 175.930 176.300 -0.235 0.000 1.146 158 D CA 0.419 54.349 54.000 -0.118 0.000 0.877 158 D CB 0.489 41.235 40.800 -0.090 0.000 1.176 158 D HN -0.038 nan 8.370 nan 0.000 0.461 159 V N 5.240 125.057 119.914 -0.162 0.000 2.394 159 V HA 0.199 4.252 4.120 -0.112 0.000 0.282 159 V C -2.039 173.987 176.094 -0.115 0.000 1.031 159 V CA -1.793 60.327 62.300 -0.300 0.000 0.881 159 V CB 1.491 33.385 31.823 0.120 0.000 0.982 159 V HN 0.362 nan 8.190 nan 0.000 0.451 160 P HA 0.183 nan 4.420 nan 0.000 0.260 160 P C 0.957 178.333 177.300 0.126 0.000 1.185 160 P CA 1.480 64.534 63.100 -0.076 0.000 0.763 160 P CB 0.362 32.008 31.700 -0.090 0.000 0.776 161 G N 2.132 110.992 108.800 0.101 0.000 2.194 161 G HA2 -0.284 3.609 3.960 -0.112 0.000 0.236 161 G HA3 -0.284 3.609 3.960 -0.112 0.000 0.236 161 G C 0.380 175.260 174.900 -0.033 0.000 0.987 161 G CA -0.437 44.682 45.100 0.032 0.000 0.635 161 G HN 0.450 nan 8.290 nan 0.000 0.520 162 F N 1.988 121.998 119.950 0.099 0.000 2.735 162 F HA 0.289 4.763 4.527 -0.088 0.000 0.304 162 F C 2.123 177.804 175.800 -0.200 0.000 1.119 162 F CA 0.615 58.579 58.000 -0.060 0.000 1.280 162 F CB 0.712 39.752 39.000 0.067 0.000 0.994 162 F HN 0.208 nan 8.300 nan 0.000 0.520 163 S N 0.195 115.946 115.700 0.085 0.000 2.423 163 S HA -0.192 4.211 4.470 -0.112 0.000 0.231 163 S C 1.881 176.495 174.600 0.024 0.000 1.014 163 S CA 0.865 59.093 58.200 0.045 0.000 0.965 163 S CB -0.823 62.425 63.200 0.080 0.000 0.785 163 S HN 0.700 nan 8.310 nan 0.000 0.495 164 W N 2.274 123.600 121.300 0.043 0.000 2.519 164 W HA 0.271 4.867 4.660 -0.106 0.000 0.266 164 W C -0.239 176.317 176.519 0.062 0.000 1.253 164 W CA -0.324 57.038 57.345 0.029 0.000 1.274 164 W CB -1.092 28.362 29.460 -0.010 0.000 1.114 164 W HN -0.029 nan 8.180 nan 0.000 0.596 165 V N 3.460 122.812 119.914 -0.937 0.000 2.585 165 V HA 0.057 4.110 4.120 -0.112 0.000 0.296 165 V C 0.359 176.307 176.094 -0.244 0.000 1.035 165 V CA 0.794 62.623 62.300 -0.786 0.000 1.084 165 V CB 0.625 32.031 31.823 -0.694 0.000 0.953 165 V HN -0.024 nan 8.190 nan 0.000 0.483 166 T N 7.535 122.018 114.554 -0.118 0.000 2.788 166 T HA 0.326 4.609 4.350 -0.112 0.000 0.296 166 T C -2.429 172.256 174.700 -0.024 0.000 1.009 166 T CA -1.156 60.921 62.100 -0.039 0.000 0.949 166 T CB 1.256 70.131 68.868 0.012 0.000 0.946 166 T HN 0.468 nan 8.240 nan 0.000 0.453 167 P HA -0.015 nan 4.420 nan 0.000 0.251 167 P C 0.897 178.198 177.300 0.002 0.000 1.154 167 P CA -0.010 63.087 63.100 -0.005 0.000 0.805 167 P CB -0.218 31.473 31.700 -0.016 0.000 0.759 168 C N 3.417 122.724 119.300 0.011 0.000 2.735 168 C HA 0.356 4.749 4.460 -0.112 0.000 0.271 168 C C 0.981 175.973 174.990 0.004 0.000 1.281 168 C CA -0.424 58.602 59.018 0.012 0.000 1.719 168 C CB -1.316 26.439 27.740 0.024 0.000 2.024 168 C HN 0.513 nan 8.230 nan 0.000 0.566 169 I N -0.607 119.964 120.570 0.001 0.000 2.608 169 I HA 0.617 4.720 4.170 -0.112 0.000 0.295 169 I C -0.336 175.776 176.117 -0.008 0.000 1.049 169 I CA -0.336 60.961 61.300 -0.005 0.000 1.063 169 I CB 1.855 39.851 38.000 -0.007 0.000 1.248 169 I HN 0.002 nan 8.210 nan 0.000 0.424 170 S N 3.503 119.198 115.700 -0.008 0.000 2.610 170 S HA 0.576 4.979 4.470 -0.112 0.000 0.273 170 S C 1.310 175.907 174.600 -0.005 0.000 1.274 170 S CA 0.111 58.306 58.200 -0.008 0.000 1.023 170 S CB 1.643 64.838 63.200 -0.009 0.000 0.962 170 S HN 0.912 nan 8.310 nan 0.000 0.523 171 A N 3.766 126.584 122.820 -0.003 0.000 2.032 171 A HA -0.151 4.102 4.320 -0.112 0.000 0.221 171 A C 1.934 179.542 177.584 0.041 0.000 1.165 171 A CA 2.071 54.111 52.037 0.005 0.000 0.645 171 A CB -0.745 18.257 19.000 0.003 0.000 0.807 171 A HN 0.966 nan 8.150 nan 0.000 0.453 172 K N -1.118 119.305 120.400 0.039 0.000 2.418 172 K HA -0.004 4.248 4.320 -0.112 0.000 0.195 172 K C 0.030 176.660 176.600 0.050 0.000 1.035 172 K CA 1.173 57.498 56.287 0.063 0.000 1.003 172 K CB 0.038 32.532 32.500 -0.009 0.000 0.793 172 K HN 0.228 nan 8.250 nan 0.000 0.494 173 D N 1.015 121.434 120.400 0.033 0.000 2.325 173 D HA 0.131 4.704 4.640 -0.112 0.000 0.225 173 D C -0.082 176.257 176.300 0.066 0.000 1.096 173 D CA 0.181 54.200 54.000 0.032 0.000 0.844 173 D CB 0.387 41.192 40.800 0.009 0.000 0.925 173 D HN 0.345 nan 8.370 nan 0.000 0.513 174 I N 0.242 120.854 120.570 0.070 0.000 2.608 174 I HA 0.317 4.420 4.170 -0.112 0.000 0.295 174 I C -1.538 174.588 176.117 0.016 0.000 1.049 174 I CA -0.780 60.522 61.300 0.003 0.000 1.063 174 I CB 2.307 40.209 38.000 -0.162 0.000 1.248 174 I HN -0.411 nan 8.210 nan 0.000 0.424 175 V N 7.270 127.192 119.914 0.014 0.000 2.531 175 V HA 0.400 4.453 4.120 -0.112 0.000 0.301 175 V C -1.134 175.005 176.094 0.076 0.000 1.034 175 V CA -0.484 61.859 62.300 0.072 0.000 0.865 175 V CB 1.603 33.546 31.823 0.201 0.000 0.995 175 V HN 0.535 nan 8.190 nan 0.000 0.424 176 Y N 4.796 125.218 120.300 0.203 0.000 2.334 176 Y HA 0.694 5.163 4.550 -0.135 0.000 0.328 176 Y C 0.282 176.342 175.900 0.267 0.000 1.130 176 Y CA -0.724 57.514 58.100 0.230 0.000 1.163 176 Y CB 1.448 40.003 38.460 0.159 0.000 1.207 176 Y HN 0.413 nan 8.280 nan 0.000 0.471 177 I N 1.457 122.257 120.570 0.383 0.000 2.571 177 I HA 0.443 4.546 4.170 -0.112 0.000 0.289 177 I C 0.404 176.616 176.117 0.159 0.000 1.115 177 I CA -0.491 60.958 61.300 0.248 0.000 1.045 177 I CB 2.155 40.215 38.000 0.101 0.000 1.238 177 I HN 0.791 nan 8.210 nan 0.000 0.424 178 G N 5.102 113.985 108.800 0.139 0.000 2.184 178 G HA2 -0.177 3.716 3.960 -0.112 0.000 0.206 178 G HA3 -0.177 3.716 3.960 -0.112 0.000 0.206 178 G C 0.158 175.089 174.900 0.051 0.000 0.995 178 G CA -0.680 44.468 45.100 0.080 0.000 0.651 178 G HN 0.462 nan 8.290 nan 0.000 0.511 179 L N 0.805 122.062 121.223 0.057 0.000 2.578 179 L HA 0.282 4.555 4.340 -0.112 0.000 0.279 179 L C 1.713 178.545 176.870 -0.063 0.000 1.227 179 L CA 1.411 56.225 54.840 -0.045 0.000 0.900 179 L CB 0.290 42.286 42.059 -0.105 0.000 1.144 179 L HN 0.605 nan 8.230 nan 0.000 0.496 180 R N 0.851 121.274 120.500 -0.127 0.000 2.395 180 R HA 0.106 4.379 4.340 -0.112 0.000 0.280 180 R C -0.690 175.523 176.300 -0.144 0.000 0.742 180 R CA -0.296 55.739 56.100 -0.107 0.000 0.969 180 R CB 0.162 30.423 30.300 -0.065 0.000 1.679 180 R HN 0.554 nan 8.270 nan 0.000 0.480 181 D N 1.297 121.568 120.400 -0.214 0.000 2.846 181 D HA 0.195 4.768 4.640 -0.112 0.000 0.279 181 D C -1.321 174.902 176.300 -0.128 0.000 1.222 181 D CA -0.194 53.697 54.000 -0.182 0.000 0.769 181 D CB 1.377 42.023 40.800 -0.256 0.000 1.299 181 D HN 0.049 nan 8.370 nan 0.000 0.537 182 V N 1.929 121.772 119.914 -0.119 0.000 2.370 182 V HA 0.361 4.414 4.120 -0.112 0.000 0.279 182 V C 0.471 176.530 176.094 -0.059 0.000 1.029 182 V CA -0.823 61.418 62.300 -0.098 0.000 0.870 182 V CB 1.500 33.237 31.823 -0.143 0.000 0.984 182 V HN 0.257 nan 8.190 nan 0.000 0.451 183 D N 5.982 126.365 120.400 -0.028 0.000 2.361 183 D HA 0.182 4.755 4.640 -0.112 0.000 0.239 183 D C -1.375 174.922 176.300 -0.005 0.000 1.200 183 D CA -1.591 52.399 54.000 -0.018 0.000 0.915 183 D CB 0.874 41.669 40.800 -0.008 0.000 1.170 183 D HN 0.231 nan 8.370 nan 0.000 0.444 184 P HA -0.137 nan 4.420 nan 0.000 0.216 184 P C 1.356 178.694 177.300 0.063 0.000 1.157 184 P CA 1.790 64.903 63.100 0.021 0.000 0.880 184 P CB 0.126 31.821 31.700 -0.008 0.000 0.791 185 G N -0.162 108.650 108.800 0.020 0.000 2.421 185 G HA2 -0.262 3.631 3.960 -0.112 0.000 0.216 185 G HA3 -0.262 3.631 3.960 -0.112 0.000 0.216 185 G C 1.416 176.349 174.900 0.056 0.000 1.171 185 G CA 0.812 45.926 45.100 0.024 0.000 0.775 185 G HN 0.299 nan 8.290 nan 0.000 0.543 186 E N -0.522 119.682 120.200 0.006 0.000 2.051 186 E HA -0.170 4.113 4.350 -0.112 0.000 0.192 186 E C 2.201 178.771 176.600 -0.050 0.000 0.991 186 E CA 0.873 57.246 56.400 -0.044 0.000 0.799 186 E CB -0.360 29.287 29.700 -0.088 0.000 0.748 186 E HN 0.558 nan 8.360 nan 0.000 0.449 187 H N -0.021 118.988 119.070 -0.101 0.000 2.353 187 H HA -0.195 4.289 4.556 -0.119 0.000 0.300 187 H C 2.085 177.371 175.328 -0.070 0.000 1.090 187 H CA 1.768 57.736 56.048 -0.132 0.000 1.327 187 H CB -0.134 29.560 29.762 -0.114 0.000 1.383 187 H HN 0.245 nan 8.280 nan 0.000 0.508 188 Y N 1.186 121.439 120.300 -0.079 0.000 2.128 188 Y HA -0.229 4.244 4.550 -0.128 0.000 0.284 188 Y C 2.566 178.379 175.900 -0.144 0.000 1.154 188 Y CA 1.939 59.979 58.100 -0.099 0.000 1.149 188 Y CB -0.580 37.858 38.460 -0.037 0.000 0.976 188 Y HN 0.128 nan 8.280 nan 0.000 0.505 189 I N 0.591 121.130 120.570 -0.051 0.000 2.090 189 I HA -0.328 3.775 4.170 -0.112 0.000 0.236 189 I C 2.543 178.536 176.117 -0.206 0.000 1.064 189 I CA 2.067 63.295 61.300 -0.120 0.000 1.324 189 I CB -0.700 37.283 38.000 -0.028 0.000 1.044 189 I HN 0.386 nan 8.210 nan 0.000 0.399 190 I N -1.071 119.374 120.570 -0.209 0.000 2.315 190 I HA -0.267 3.836 4.170 -0.112 0.000 0.251 190 I C 2.424 178.413 176.117 -0.213 0.000 1.125 190 I CA 1.558 62.746 61.300 -0.185 0.000 1.392 190 I CB -0.561 37.289 38.000 -0.249 0.000 1.065 190 I HN 0.134 nan 8.210 nan 0.000 0.424 191 K N 1.489 121.674 120.400 -0.358 0.000 1.991 191 K HA -0.091 4.162 4.320 -0.112 0.000 0.207 191 K C 2.427 178.858 176.600 -0.281 0.000 1.045 191 K CA 2.318 58.404 56.287 -0.336 0.000 0.937 191 K CB -0.929 31.283 32.500 -0.479 0.000 0.720 191 K HN 0.630 nan 8.250 nan 0.000 0.438 192 T N -0.499 113.810 114.554 -0.408 0.000 2.962 192 T HA -0.084 4.199 4.350 -0.112 0.000 0.270 192 T C 1.690 176.266 174.700 -0.208 0.000 1.088 192 T CA 0.756 62.636 62.100 -0.366 0.000 1.127 192 T CB -0.048 68.462 68.868 -0.597 0.000 0.883 192 T HN -0.079 nan 8.240 nan 0.000 0.493 193 L N 0.953 122.074 121.223 -0.170 0.000 2.592 193 L HA 0.481 4.754 4.340 -0.112 0.000 0.227 193 L C 1.904 178.743 176.870 -0.052 0.000 1.127 193 L CA 0.675 55.461 54.840 -0.091 0.000 0.884 193 L CB -0.579 41.438 42.059 -0.069 0.000 1.065 193 L HN 0.575 nan 8.230 nan 0.000 0.457 194 G N 0.453 109.217 108.800 -0.060 0.000 2.249 194 G HA2 -0.307 3.586 3.960 -0.112 0.000 0.273 194 G HA3 -0.307 3.586 3.960 -0.112 0.000 0.273 194 G C 0.489 175.396 174.900 0.012 0.000 1.036 194 G CA 0.222 45.307 45.100 -0.025 0.000 0.824 194 G HN 0.319 nan 8.290 nan 0.000 0.504 195 I N -0.232 120.359 120.570 0.035 0.000 2.588 195 I HA 0.184 4.287 4.170 -0.112 0.000 0.283 195 I C 0.890 177.050 176.117 0.072 0.000 1.119 195 I CA -0.326 61.023 61.300 0.082 0.000 1.419 195 I CB 0.842 38.922 38.000 0.133 0.000 1.394 195 I HN 0.044 nan 8.210 nan 0.000 0.562 196 K N 7.003 127.362 120.400 -0.068 0.000 2.276 196 K HA 0.280 4.533 4.320 -0.112 0.000 0.283 196 K C -1.214 175.290 176.600 -0.161 0.000 1.044 196 K CA 0.040 56.096 56.287 -0.385 0.000 0.944 196 K CB 0.412 32.338 32.500 -0.957 0.000 1.012 196 K HN 0.414 nan 8.250 nan 0.000 0.472 197 Y N 1.063 121.146 120.300 -0.362 0.000 2.571 197 Y HA 0.600 5.090 4.550 -0.099 0.000 0.341 197 Y C -1.509 174.109 175.900 -0.469 0.000 1.076 197 Y CA -1.536 56.456 58.100 -0.180 0.000 1.029 197 Y CB 1.010 39.457 38.460 -0.022 0.000 1.308 197 Y HN 0.312 nan 8.280 nan 0.000 0.461 198 F N 2.535 122.560 119.950 0.125 0.000 2.443 198 F HA 0.495 4.954 4.527 -0.113 0.000 0.369 198 F C 0.456 176.348 175.800 0.153 0.000 1.090 198 F CA -0.722 57.304 58.000 0.044 0.000 1.129 198 F CB 1.351 40.342 39.000 -0.016 0.000 1.367 198 F HN 0.720 nan 8.300 nan 0.000 0.465 199 S N 2.066 117.966 115.700 0.332 0.000 2.617 199 S HA 0.152 4.555 4.470 -0.112 0.000 0.259 199 S C 1.467 176.156 174.600 0.149 0.000 1.301 199 S CA -0.751 57.576 58.200 0.212 0.000 0.984 199 S CB 0.729 64.032 63.200 0.171 0.000 0.954 199 S HN 0.491 nan 8.310 nan 0.000 0.572 200 M N 0.851 120.504 119.600 0.087 0.000 2.267 200 M HA -0.066 4.347 4.480 -0.112 0.000 0.263 200 M C 2.145 178.484 176.300 0.066 0.000 1.063 200 M CA 1.382 56.723 55.300 0.069 0.000 1.090 200 M CB -2.340 30.286 32.600 0.042 0.000 1.392 200 M HN 0.844 nan 8.290 nan 0.000 0.422 201 T N 0.271 114.867 114.554 0.069 0.000 2.708 201 T HA -0.137 4.146 4.350 -0.112 0.000 0.266 201 T C 1.684 176.424 174.700 0.066 0.000 1.037 201 T CA 1.477 63.612 62.100 0.058 0.000 1.146 201 T CB -0.070 68.831 68.868 0.056 0.000 0.865 201 T HN 0.324 nan 8.240 nan 0.000 0.435 202 E N 0.605 120.862 120.200 0.095 0.000 2.152 202 E HA -0.015 4.268 4.350 -0.112 0.000 0.192 202 E C 2.250 178.919 176.600 0.116 0.000 0.983 202 E CA 0.327 56.792 56.400 0.108 0.000 0.818 202 E CB -0.445 29.340 29.700 0.143 0.000 0.758 202 E HN 0.250 nan 8.360 nan 0.000 0.467 203 V N 1.581 121.559 119.914 0.107 0.000 2.358 203 V HA -0.227 3.826 4.120 -0.112 0.000 0.246 203 V C 1.429 177.538 176.094 0.025 0.000 1.047 203 V CA 1.884 64.217 62.300 0.054 0.000 1.035 203 V CB -0.394 31.458 31.823 0.048 0.000 0.658 203 V HN 0.240 nan 8.190 nan 0.000 0.452 204 D N -0.079 120.341 120.400 0.033 0.000 2.144 204 D HA -0.155 4.418 4.640 -0.112 0.000 0.200 204 D C 2.131 178.440 176.300 0.015 0.000 0.978 204 D CA 1.241 55.253 54.000 0.020 0.000 0.833 204 D CB -0.107 40.707 40.800 0.024 0.000 0.961 204 D HN 0.421 nan 8.370 nan 0.000 0.470 205 K N 0.623 121.037 120.400 0.024 0.000 2.025 205 K HA -0.049 4.204 4.320 -0.112 0.000 0.207 205 K C 2.150 178.757 176.600 0.013 0.000 1.049 205 K CA 0.730 57.028 56.287 0.019 0.000 0.933 205 K CB 0.031 32.545 32.500 0.024 0.000 0.714 205 K HN 0.094 nan 8.250 nan 0.000 0.438 206 L N -0.328 120.907 121.223 0.019 0.000 2.298 206 L HA 0.217 4.490 4.340 -0.112 0.000 0.209 206 L C 0.829 177.682 176.870 -0.029 0.000 1.084 206 L CA 0.267 55.110 54.840 0.006 0.000 0.816 206 L CB -0.054 42.023 42.059 0.031 0.000 0.967 206 L HN 0.469 nan 8.230 nan 0.000 0.460 207 G N 0.328 109.105 108.800 -0.040 0.000 2.719 207 G HA2 -0.226 3.667 3.960 -0.112 0.000 0.686 207 G HA3 -0.226 3.667 3.960 -0.112 0.000 0.686 207 G C -0.014 174.815 174.900 -0.120 0.000 1.201 207 G CA -0.251 44.802 45.100 -0.079 0.000 0.768 207 G HN 0.010 nan 8.290 nan 0.000 0.629 208 I N 2.044 122.516 120.570 -0.163 0.000 2.454 208 I HA 0.096 4.199 4.170 -0.112 0.000 0.254 208 I C 2.502 178.495 176.117 -0.206 0.000 1.156 208 I CA 2.913 64.105 61.300 -0.180 0.000 1.433 208 I CB -0.482 37.417 38.000 -0.169 0.000 1.082 208 I HN 0.910 nan 8.210 nan 0.000 0.432 209 G N 0.093 108.715 108.800 -0.296 0.000 2.433 209 G HA2 -0.346 3.547 3.960 -0.112 0.000 0.216 209 G HA3 -0.346 3.547 3.960 -0.112 0.000 0.216 209 G C 1.720 176.588 174.900 -0.053 0.000 1.186 209 G CA 1.024 46.013 45.100 -0.185 0.000 0.779 209 G HN 0.353 nan 8.290 nan 0.000 0.543 210 K N 0.253 120.603 120.400 -0.082 0.000 2.148 210 K HA 0.061 4.314 4.320 -0.112 0.000 0.204 210 K C 2.447 178.960 176.600 -0.145 0.000 1.050 210 K CA 0.963 57.212 56.287 -0.062 0.000 0.942 210 K CB -0.538 31.941 32.500 -0.035 0.000 0.724 210 K HN 0.156 nan 8.250 nan 0.000 0.446 211 V N 0.855 120.621 119.914 -0.246 0.000 2.287 211 V HA -0.297 3.756 4.120 -0.112 0.000 0.248 211 V C 2.334 178.015 176.094 -0.689 0.000 1.053 211 V CA 1.887 63.829 62.300 -0.596 0.000 1.027 211 V CB -0.445 31.056 31.823 -0.537 0.000 0.646 211 V HN 0.378 nan 8.190 nan 0.000 0.447 212 M N -0.750 118.600 119.600 -0.417 0.000 2.175 212 M HA -0.133 4.280 4.480 -0.112 0.000 0.264 212 M C 2.121 178.141 176.300 -0.467 0.000 1.063 212 M CA 1.433 56.410 55.300 -0.538 0.000 1.119 212 M CB -1.307 31.139 32.600 -0.257 0.000 1.377 212 M HN 0.452 nan 8.290 nan 0.000 0.415 213 E N 0.144 120.256 120.200 -0.147 0.000 2.058 213 E HA -0.213 4.070 4.350 -0.112 0.000 0.194 213 E C 1.967 178.568 176.600 0.001 0.000 0.997 213 E CA 1.287 57.694 56.400 0.012 0.000 0.801 213 E CB -0.119 29.607 29.700 0.042 0.000 0.746 213 E HN 0.595 nan 8.360 nan 0.000 0.450 214 E N -0.116 120.048 120.200 -0.060 0.000 2.150 214 E HA -0.113 4.170 4.350 -0.112 0.000 0.193 214 E C 2.095 178.769 176.600 0.123 0.000 0.985 214 E CA 1.137 57.584 56.400 0.079 0.000 0.814 214 E CB 0.061 29.883 29.700 0.204 0.000 0.752 214 E HN 0.163 nan 8.360 nan 0.000 0.466 215 T N 0.742 115.206 114.554 -0.150 0.000 2.708 215 T HA -0.129 4.154 4.350 -0.112 0.000 0.266 215 T C 1.413 176.158 174.700 0.075 0.000 1.037 215 T CA 1.081 63.133 62.100 -0.080 0.000 1.146 215 T CB -0.244 68.352 68.868 -0.454 0.000 0.865 215 T HN 0.083 nan 8.240 nan 0.000 0.435 216 F N 1.771 121.771 119.950 0.084 0.000 2.186 216 F HA 0.034 4.494 4.527 -0.111 0.000 0.299 216 F C 2.831 178.680 175.800 0.082 0.000 1.090 216 F CA 0.244 58.285 58.000 0.068 0.000 1.307 216 F CB -1.222 37.793 39.000 0.025 0.000 1.019 216 F HN 0.071 nan 8.300 nan 0.000 0.489 217 S N -1.053 114.807 115.700 0.266 0.000 2.402 217 S HA -0.223 4.180 4.470 -0.112 0.000 0.229 217 S C 1.885 176.597 174.600 0.186 0.000 1.021 217 S CA 0.994 59.306 58.200 0.187 0.000 0.974 217 S CB -0.654 62.640 63.200 0.156 0.000 0.800 217 S HN 0.480 nan 8.310 nan 0.000 0.484 218 Y N 1.585 121.949 120.300 0.107 0.000 2.286 218 Y HA 0.114 4.595 4.550 -0.114 0.000 0.293 218 Y C 1.737 177.686 175.900 0.082 0.000 1.124 218 Y CA 1.126 59.277 58.100 0.086 0.000 1.178 218 Y CB -0.119 38.401 38.460 0.099 0.000 1.010 218 Y HN 0.127 nan 8.280 nan 0.000 0.536 219 L N -0.837 120.479 121.223 0.155 0.000 2.221 219 L HA 0.007 4.280 4.340 -0.112 0.000 0.202 219 L C 1.273 178.164 176.870 0.034 0.000 1.074 219 L CA 0.590 55.468 54.840 0.062 0.000 0.795 219 L CB -0.062 42.118 42.059 0.201 0.000 0.960 219 L HN 0.140 nan 8.230 nan 0.000 0.458 220 L N -0.943 120.335 121.223 0.092 0.000 2.818 220 L HA 0.276 4.549 4.340 -0.112 0.000 0.243 220 L C 2.029 178.914 176.870 0.026 0.000 1.185 220 L CA -0.110 54.757 54.840 0.044 0.000 0.988 220 L CB -0.158 41.925 42.059 0.040 0.000 1.292 220 L HN 0.094 nan 8.230 nan 0.000 0.519 221 G N 0.814 109.627 108.800 0.022 0.000 2.524 221 G HA2 -0.197 3.696 3.960 -0.112 0.000 0.215 221 G HA3 -0.197 3.696 3.960 -0.112 0.000 0.215 221 G C 1.648 176.544 174.900 -0.007 0.000 1.239 221 G CA 0.469 45.578 45.100 0.015 0.000 0.798 221 G HN 0.224 nan 8.290 nan 0.000 0.557 222 R N 0.073 120.556 120.500 -0.029 0.000 2.109 222 R HA 0.009 4.282 4.340 -0.112 0.000 0.227 222 R C 0.386 176.674 176.300 -0.021 0.000 1.132 222 R CA 1.344 57.427 56.100 -0.028 0.000 0.907 222 R CB -0.216 30.059 30.300 -0.042 0.000 0.825 222 R HN 0.236 nan 8.270 nan 0.000 0.432 223 K N 0.459 120.845 120.400 -0.024 0.000 2.433 223 K HA 0.358 4.611 4.320 -0.112 0.000 0.252 223 K C -0.683 175.905 176.600 -0.021 0.000 1.015 223 K CA -0.939 55.336 56.287 -0.020 0.000 0.860 223 K CB 1.093 33.583 32.500 -0.017 0.000 1.359 223 K HN -0.180 nan 8.250 nan 0.000 0.452 224 K N 1.944 122.330 120.400 -0.024 0.000 2.118 224 K HA 0.431 4.684 4.320 -0.112 0.000 0.264 224 K C 0.347 176.932 176.600 -0.026 0.000 1.000 224 K CA -0.397 55.871 56.287 -0.031 0.000 0.929 224 K CB 1.108 33.581 32.500 -0.044 0.000 1.021 224 K HN 0.758 nan 8.250 nan 0.000 0.463 225 R N -0.417 120.066 120.500 -0.029 0.000 2.712 225 R HA 0.414 4.687 4.340 -0.112 0.000 0.272 225 R C -3.054 173.224 176.300 -0.036 0.000 1.032 225 R CA -1.879 54.205 56.100 -0.027 0.000 0.874 225 R CB -0.000 30.293 30.300 -0.011 0.000 1.256 225 R HN 0.192 nan 8.270 nan 0.000 0.468 226 P HA 0.118 nan 4.420 nan 0.000 0.265 226 P C -0.588 176.726 177.300 0.023 0.000 1.193 226 P CA 0.110 63.178 63.100 -0.053 0.000 0.765 226 P CB 0.441 32.053 31.700 -0.147 0.000 0.823 227 I N 3.003 123.612 120.570 0.065 0.000 2.353 227 I HA 0.240 4.343 4.170 -0.112 0.000 0.293 227 I C 0.420 176.654 176.117 0.195 0.000 0.992 227 I CA -0.507 60.860 61.300 0.112 0.000 1.268 227 I CB 0.845 38.896 38.000 0.085 0.000 1.387 227 I HN 0.438 nan 8.210 nan 0.000 0.478 228 H N 6.426 125.585 119.070 0.149 0.000 2.587 228 H HA 0.474 4.964 4.556 -0.111 0.000 0.325 228 H C -1.360 174.065 175.328 0.161 0.000 1.012 228 H CA -0.709 55.471 56.048 0.219 0.000 1.213 228 H CB 1.381 31.267 29.762 0.208 0.000 1.431 228 H HN 0.421 nan 8.280 nan 0.000 0.492 229 L N 4.753 125.878 121.223 -0.163 0.000 2.276 229 L HA 0.397 4.670 4.340 -0.112 0.000 0.286 229 L C -0.644 176.194 176.870 -0.054 0.000 1.024 229 L CA -0.021 54.807 54.840 -0.019 0.000 0.826 229 L CB 1.269 43.332 42.059 0.006 0.000 1.211 229 L HN 0.576 nan 8.230 nan 0.000 0.422 230 S N 5.354 121.080 115.700 0.044 0.000 2.434 230 S HA 0.435 4.838 4.470 -0.112 0.000 0.318 230 S C -0.795 173.693 174.600 -0.187 0.000 1.062 230 S CA -0.416 57.763 58.200 -0.036 0.000 1.116 230 S CB -0.225 62.871 63.200 -0.174 0.000 0.977 230 S HN 0.441 nan 8.310 nan 0.000 0.480 231 F N 4.451 124.279 119.950 -0.202 0.000 2.391 231 F HA 0.355 4.819 4.527 -0.105 0.000 0.359 231 F C 0.313 175.943 175.800 -0.284 0.000 1.122 231 F CA -0.999 56.884 58.000 -0.196 0.000 1.120 231 F CB 0.836 39.761 39.000 -0.126 0.000 1.142 231 F HN 0.443 nan 8.300 nan 0.000 0.483 232 D N 5.001 125.336 120.400 -0.109 0.000 2.317 232 D HA 0.114 4.687 4.640 -0.112 0.000 0.234 232 D C 1.246 177.670 176.300 0.208 0.000 1.112 232 D CA -0.123 53.833 54.000 -0.073 0.000 0.840 232 D CB 1.652 42.446 40.800 -0.009 0.000 1.078 232 D HN 0.456 nan 8.370 nan 0.000 0.486 233 V N 2.037 122.089 119.914 0.230 0.000 2.688 233 V HA -0.223 3.830 4.120 -0.112 0.000 0.256 233 V C 1.403 177.639 176.094 0.236 0.000 1.084 233 V CA 1.930 64.391 62.300 0.268 0.000 1.103 233 V CB -0.746 31.164 31.823 0.145 0.000 0.688 233 V HN 0.533 nan 8.190 nan 0.000 0.480 234 D N 1.322 121.839 120.400 0.196 0.000 2.378 234 D HA 0.054 4.627 4.640 -0.112 0.000 0.227 234 D C 1.958 178.372 176.300 0.189 0.000 1.012 234 D CA 1.012 55.133 54.000 0.201 0.000 0.905 234 D CB -0.522 40.416 40.800 0.231 0.000 0.895 234 D HN 0.453 nan 8.370 nan 0.000 0.532 235 G N 0.077 108.980 108.800 0.171 0.000 2.443 235 G HA2 -0.006 3.887 3.960 -0.112 0.000 0.219 235 G HA3 -0.006 3.887 3.960 -0.112 0.000 0.219 235 G C 0.796 175.776 174.900 0.133 0.000 1.131 235 G CA 0.101 45.261 45.100 0.100 0.000 0.775 235 G HN 0.275 nan 8.290 nan 0.000 0.547 236 L N 0.355 121.706 121.223 0.213 0.000 2.399 236 L HA 0.265 4.538 4.340 -0.112 0.000 0.265 236 L C 0.193 177.222 176.870 0.265 0.000 1.089 236 L CA -0.855 54.128 54.840 0.238 0.000 0.802 236 L CB 1.103 43.326 42.059 0.274 0.000 1.180 236 L HN 0.088 nan 8.230 nan 0.000 0.454 237 D N 1.845 122.458 120.400 0.355 0.000 2.472 237 D HA 0.001 4.574 4.640 -0.112 0.000 0.237 237 D C -1.775 174.660 176.300 0.225 0.000 1.141 237 D CA -1.109 53.074 54.000 0.305 0.000 0.875 237 D CB 1.844 42.873 40.800 0.381 0.000 1.192 237 D HN 0.235 nan 8.370 nan 0.000 0.450 238 P HA -0.132 nan 4.420 nan 0.000 0.220 238 P C 1.438 178.711 177.300 -0.045 0.000 1.144 238 P CA 0.415 63.544 63.100 0.049 0.000 0.800 238 P CB 0.308 32.026 31.700 0.030 0.000 0.772 239 V N -1.982 117.816 119.914 -0.194 0.000 2.515 239 V HA -0.197 3.856 4.120 -0.112 0.000 0.250 239 V C 1.680 177.443 176.094 -0.551 0.000 1.058 239 V CA 1.829 63.843 62.300 -0.476 0.000 1.064 239 V CB -0.981 30.345 31.823 -0.828 0.000 0.675 239 V HN 0.062 nan 8.190 nan 0.000 0.461 240 F N -0.140 119.854 119.950 0.073 0.000 2.559 240 F HA 0.124 4.583 4.527 -0.114 0.000 0.286 240 F C 1.539 177.396 175.800 0.095 0.000 1.108 240 F CA 0.850 58.906 58.000 0.094 0.000 1.436 240 F CB -0.274 38.825 39.000 0.166 0.000 1.130 240 F HN 0.145 nan 8.300 nan 0.000 0.584 241 T N -2.648 112.058 114.554 0.254 0.000 3.532 241 T HA 0.326 4.609 4.350 -0.112 0.000 0.241 241 T C -2.312 172.460 174.700 0.120 0.000 1.238 241 T CA -1.614 60.593 62.100 0.179 0.000 1.405 241 T CB 0.559 69.547 68.868 0.201 0.000 0.971 241 T HN -0.177 nan 8.240 nan 0.000 0.640 242 P HA 0.053 nan 4.420 nan 0.000 0.215 242 P C 0.800 178.133 177.300 0.055 0.000 1.153 242 P CA 0.690 63.821 63.100 0.051 0.000 0.853 242 P CB -0.096 31.617 31.700 0.021 0.000 0.788 243 A N -0.301 122.552 122.820 0.055 0.000 2.981 243 A HA 0.381 4.634 4.320 -0.112 0.000 0.280 243 A C 0.275 177.895 177.584 0.061 0.000 1.743 243 A CA 0.622 52.689 52.037 0.050 0.000 1.430 243 A CB -1.245 17.780 19.000 0.042 0.000 1.085 243 A HN 0.117 nan 8.150 nan 0.000 0.597 244 T N -0.277 114.318 114.554 0.067 0.000 2.853 244 T HA 0.501 4.784 4.350 -0.112 0.000 0.311 244 T C 1.295 176.042 174.700 0.079 0.000 1.307 244 T CA 0.254 62.402 62.100 0.080 0.000 1.019 244 T CB 1.216 70.146 68.868 0.103 0.000 1.264 244 T HN 0.577 nan 8.240 nan 0.000 0.497 245 G N 0.883 109.735 108.800 0.087 0.000 2.402 245 G HA2 0.054 3.947 3.960 -0.112 0.000 0.216 245 G HA3 0.054 3.947 3.960 -0.112 0.000 0.216 245 G C 0.549 175.504 174.900 0.093 0.000 1.162 245 G CA 0.945 46.095 45.100 0.084 0.000 0.777 245 G HN 0.713 nan 8.290 nan 0.000 0.539 246 T N 2.776 117.396 114.554 0.109 0.000 3.401 246 T HA 0.388 4.671 4.350 -0.112 0.000 0.341 246 T C -2.713 172.105 174.700 0.197 0.000 1.674 246 T CA -0.977 61.196 62.100 0.123 0.000 1.600 246 T CB 1.999 70.878 68.868 0.019 0.000 0.974 246 T HN 0.118 nan 8.240 nan 0.000 0.672 247 P HA 0.402 nan 4.420 nan 0.000 0.271 247 P C -0.767 176.605 177.300 0.120 0.000 1.218 247 P CA -0.279 62.901 63.100 0.133 0.000 0.780 247 P CB 1.319 33.074 31.700 0.092 0.000 0.901 248 V N 3.071 123.045 119.914 0.100 0.000 2.733 248 V HA 0.182 4.235 4.120 -0.112 0.000 0.306 248 V C 0.665 176.787 176.094 0.047 0.000 1.084 248 V CA -0.954 61.380 62.300 0.056 0.000 0.905 248 V CB 2.046 33.872 31.823 0.004 0.000 1.010 248 V HN 0.524 nan 8.190 nan 0.000 0.424 249 V N 1.372 121.307 119.914 0.034 0.000 3.237 249 V HA 0.763 4.816 4.120 -0.112 0.000 0.305 249 V C 1.202 177.319 176.094 0.037 0.000 1.096 249 V CA 0.481 62.802 62.300 0.035 0.000 1.130 249 V CB 0.497 32.334 31.823 0.022 0.000 1.048 249 V HN 2.047 nan 8.190 nan 0.000 0.484 250 G N 1.121 109.951 108.800 0.050 0.000 2.272 250 G HA2 0.010 3.903 3.960 -0.112 0.000 0.280 250 G HA3 0.010 3.903 3.960 -0.112 0.000 0.280 250 G C 0.382 175.322 174.900 0.068 0.000 1.067 250 G CA 0.285 45.418 45.100 0.055 0.000 0.902 250 G HN 1.760 nan 8.290 nan 0.000 0.500 251 G N -1.333 107.529 108.800 0.103 0.000 2.583 251 G HA2 0.689 4.582 3.960 -0.112 0.000 0.280 251 G HA3 0.689 4.582 3.960 -0.112 0.000 0.280 251 G C 0.435 175.414 174.900 0.131 0.000 1.376 251 G CA -1.181 43.987 45.100 0.114 0.000 1.043 251 G HN 0.642 nan 8.290 nan 0.000 0.538 252 L N 0.835 122.130 121.223 0.119 0.000 2.426 252 L HA 0.257 4.530 4.340 -0.112 0.000 0.271 252 L C 1.284 178.195 176.870 0.068 0.000 1.169 252 L CA -0.442 54.448 54.840 0.082 0.000 0.836 252 L CB 1.128 43.228 42.059 0.068 0.000 1.112 252 L HN 0.640 nan 8.230 nan 0.000 0.465 253 S N 1.407 117.090 115.700 -0.028 0.000 2.645 253 S HA 0.049 4.452 4.470 -0.112 0.000 0.266 253 S C 0.835 175.137 174.600 -0.497 0.000 1.258 253 S CA -0.443 57.592 58.200 -0.275 0.000 0.990 253 S CB 0.576 63.699 63.200 -0.129 0.000 0.967 253 S HN 0.581 nan 8.310 nan 0.000 0.556 254 Y N 1.756 121.328 120.300 -1.213 0.000 2.165 254 Y HA -0.151 4.332 4.550 -0.112 0.000 0.286 254 Y C 2.529 178.244 175.900 -0.309 0.000 1.155 254 Y CA 1.914 59.579 58.100 -0.724 0.000 1.164 254 Y CB -0.272 37.751 38.460 -0.729 0.000 0.978 254 Y HN 0.699 nan 8.280 nan 0.000 0.513 255 R N 0.208 120.620 120.500 -0.145 0.000 2.073 255 R HA -0.175 4.098 4.340 -0.112 0.000 0.234 255 R C 2.176 178.434 176.300 -0.071 0.000 1.134 255 R CA 2.010 58.068 56.100 -0.069 0.000 0.952 255 R CB -0.351 29.953 30.300 0.007 0.000 0.850 255 R HN 0.498 nan 8.270 nan 0.000 0.433 256 E N -0.465 119.692 120.200 -0.071 0.000 2.150 256 E HA -0.108 4.175 4.350 -0.112 0.000 0.193 256 E C 2.050 178.663 176.600 0.022 0.000 0.985 256 E CA 0.935 57.331 56.400 -0.007 0.000 0.814 256 E CB -0.109 29.578 29.700 -0.021 0.000 0.752 256 E HN 0.499 nan 8.360 nan 0.000 0.466 257 G N 1.332 110.099 108.800 -0.055 0.000 2.418 257 G HA2 -0.221 3.672 3.960 -0.112 0.000 0.217 257 G HA3 -0.221 3.672 3.960 -0.112 0.000 0.217 257 G C 1.569 176.427 174.900 -0.070 0.000 1.158 257 G CA 0.337 45.439 45.100 0.004 0.000 0.771 257 G HN 0.089 nan 8.290 nan 0.000 0.545 258 L N -1.112 119.986 121.223 -0.209 0.000 2.093 258 L HA -0.040 4.233 4.340 -0.112 0.000 0.208 258 L C 2.575 179.406 176.870 -0.064 0.000 1.085 258 L CA 1.043 55.765 54.840 -0.197 0.000 0.755 258 L CB -0.433 41.469 42.059 -0.263 0.000 0.904 258 L HN 0.275 nan 8.230 nan 0.000 0.435 259 Y N 0.774 121.020 120.300 -0.089 0.000 2.165 259 Y HA -0.275 4.207 4.550 -0.113 0.000 0.286 259 Y C 2.419 178.313 175.900 -0.010 0.000 1.155 259 Y CA 1.510 59.586 58.100 -0.040 0.000 1.164 259 Y CB -0.136 38.299 38.460 -0.042 0.000 0.978 259 Y HN 0.015 nan 8.280 nan 0.000 0.513 260 I N -0.426 120.182 120.570 0.063 0.000 2.163 260 I HA -0.393 3.710 4.170 -0.112 0.000 0.243 260 I C 2.456 178.573 176.117 -0.000 0.000 1.085 260 I CA 2.172 63.491 61.300 0.032 0.000 1.347 260 I CB -0.714 37.341 38.000 0.092 0.000 1.044 260 I HN 0.388 nan 8.210 nan 0.000 0.408 261 T N -1.966 112.581 114.554 -0.011 0.000 2.821 261 T HA -0.151 4.132 4.350 -0.112 0.000 0.267 261 T C 1.624 176.286 174.700 -0.063 0.000 1.046 261 T CA 1.144 63.216 62.100 -0.046 0.000 1.139 261 T CB -0.495 68.306 68.868 -0.113 0.000 0.871 261 T HN 0.399 nan 8.240 nan 0.000 0.454 262 E N 0.884 121.015 120.200 -0.115 0.000 2.110 262 E HA -0.121 4.162 4.350 -0.112 0.000 0.193 262 E C 2.511 179.070 176.600 -0.068 0.000 0.988 262 E CA 1.014 57.356 56.400 -0.096 0.000 0.804 262 E CB -0.045 29.557 29.700 -0.164 0.000 0.745 262 E HN 0.476 nan 8.360 nan 0.000 0.458 263 E N 0.594 120.694 120.200 -0.168 0.000 2.107 263 E HA -0.113 4.170 4.350 -0.112 0.000 0.191 263 E C 2.145 178.789 176.600 0.073 0.000 0.982 263 E CA 0.636 57.010 56.400 -0.043 0.000 0.809 263 E CB -0.070 29.638 29.700 0.014 0.000 0.756 263 E HN 0.352 nan 8.360 nan 0.000 0.459 264 I N 0.413 121.062 120.570 0.132 0.000 2.315 264 I HA -0.287 3.816 4.170 -0.112 0.000 0.248 264 I C 2.459 178.535 176.117 -0.067 0.000 1.117 264 I CA 0.977 62.323 61.300 0.076 0.000 1.404 264 I CB -0.343 37.714 38.000 0.095 0.000 1.071 264 I HN 0.073 nan 8.210 nan 0.000 0.419 265 Y N 2.339 122.562 120.300 -0.128 0.000 2.128 265 Y HA -0.301 4.181 4.550 -0.113 0.000 0.284 265 Y C 2.421 178.265 175.900 -0.094 0.000 1.154 265 Y CA 1.684 59.712 58.100 -0.120 0.000 1.149 265 Y CB -0.331 38.064 38.460 -0.108 0.000 0.976 265 Y HN -0.025 nan 8.280 nan 0.000 0.505 266 K N -0.552 119.719 120.400 -0.214 0.000 2.160 266 K HA -0.186 4.067 4.320 -0.112 0.000 0.206 266 K C 2.057 178.448 176.600 -0.348 0.000 1.047 266 K CA 1.936 58.055 56.287 -0.279 0.000 0.930 266 K CB -0.490 31.950 32.500 -0.100 0.000 0.720 266 K HN 0.616 nan 8.250 nan 0.000 0.450 267 T N -2.386 111.941 114.554 -0.378 0.000 2.915 267 T HA -0.036 4.247 4.350 -0.112 0.000 0.269 267 T C 1.593 176.112 174.700 -0.301 0.000 1.071 267 T CA 0.991 62.858 62.100 -0.389 0.000 1.132 267 T CB -0.411 68.151 68.868 -0.509 0.000 0.878 267 T HN 0.375 nan 8.240 nan 0.000 0.479 268 G N 1.070 109.674 108.800 -0.327 0.000 2.160 268 G HA2 -0.217 3.676 3.960 -0.112 0.000 0.251 268 G HA3 -0.217 3.676 3.960 -0.112 0.000 0.251 268 G C 0.506 175.319 174.900 -0.144 0.000 1.008 268 G CA 0.496 45.446 45.100 -0.251 0.000 0.724 268 G HN 0.604 nan 8.290 nan 0.000 0.514 269 L N -0.903 120.234 121.223 -0.143 0.000 2.766 269 L HA 0.405 4.678 4.340 -0.112 0.000 0.242 269 L C 1.237 178.084 176.870 -0.038 0.000 1.136 269 L CA -0.622 54.164 54.840 -0.089 0.000 0.933 269 L CB 0.312 42.308 42.059 -0.105 0.000 1.241 269 L HN 0.254 nan 8.230 nan 0.000 0.522 270 L N -0.092 121.110 121.223 -0.035 0.000 2.584 270 L HA -0.067 4.206 4.340 -0.112 0.000 0.272 270 L C 1.130 178.032 176.870 0.054 0.000 1.195 270 L CA 0.929 55.767 54.840 -0.002 0.000 0.920 270 L CB 1.055 43.073 42.059 -0.069 0.000 1.173 270 L HN -0.022 nan 8.230 nan 0.000 0.489 271 S N 2.387 118.143 115.700 0.094 0.000 2.665 271 S HA 0.460 4.863 4.470 -0.112 0.000 0.240 271 S C 0.401 174.976 174.600 -0.041 0.000 1.081 271 S CA 0.315 58.576 58.200 0.101 0.000 0.887 271 S CB 0.159 63.503 63.200 0.239 0.000 0.805 271 S HN 0.844 nan 8.310 nan 0.000 0.486 272 G N 1.198 110.017 108.800 0.031 0.000 2.638 272 G HA2 0.645 4.538 3.960 -0.112 0.000 0.302 272 G HA3 0.645 4.538 3.960 -0.112 0.000 0.302 272 G C -1.998 172.708 174.900 -0.324 0.000 1.365 272 G CA -0.400 44.602 45.100 -0.163 0.000 0.987 272 G HN 0.322 nan 8.290 nan 0.000 0.495 273 L N 1.521 122.613 121.223 -0.218 0.000 2.422 273 L HA 0.591 4.864 4.340 -0.112 0.000 0.264 273 L C -1.564 175.267 176.870 -0.065 0.000 0.984 273 L CA -0.866 53.871 54.840 -0.172 0.000 0.819 273 L CB 2.571 44.613 42.059 -0.029 0.000 1.330 273 L HN 0.425 nan 8.230 nan 0.000 0.410 274 D N 5.190 125.575 120.400 -0.025 0.000 2.646 274 D HA 0.471 5.044 4.640 -0.112 0.000 0.245 274 D C -0.595 175.719 176.300 0.024 0.000 1.099 274 D CA -0.214 53.815 54.000 0.048 0.000 0.849 274 D CB 3.030 43.901 40.800 0.119 0.000 1.448 274 D HN 0.222 nan 8.370 nan 0.000 0.489 275 I N 3.169 123.744 120.570 0.008 0.000 2.464 275 I HA 0.263 4.366 4.170 -0.112 0.000 0.277 275 I C -0.282 175.820 176.117 -0.025 0.000 1.040 275 I CA -0.410 60.881 61.300 -0.014 0.000 1.153 275 I CB 0.603 38.583 38.000 -0.034 0.000 1.274 275 I HN 0.170 nan 8.210 nan 0.000 0.469 276 M N 4.345 123.894 119.600 -0.084 0.000 2.777 276 M HA 0.497 4.910 4.480 -0.112 0.000 0.307 276 M C 0.765 177.032 176.300 -0.055 0.000 1.228 276 M CA -0.414 54.821 55.300 -0.108 0.000 0.871 276 M CB 1.238 33.649 32.600 -0.316 0.000 1.721 276 M HN 0.320 nan 8.290 nan 0.000 0.487 277 E N -1.240 118.963 120.200 0.006 0.000 3.628 277 E HA -0.116 4.167 4.350 -0.112 0.000 0.309 277 E C -0.759 175.878 176.600 0.062 0.000 0.839 277 E CA 0.319 56.753 56.400 0.057 0.000 1.123 277 E CB -2.164 27.577 29.700 0.070 0.000 1.568 277 E HN 0.528 nan 8.360 nan 0.000 0.440 278 V N 2.311 122.255 119.914 0.050 0.000 2.446 278 V HA 0.108 4.161 4.120 -0.112 0.000 0.276 278 V C 0.779 176.902 176.094 0.048 0.000 1.030 278 V CA 0.071 62.401 62.300 0.049 0.000 1.033 278 V CB 0.891 32.737 31.823 0.039 0.000 0.993 278 V HN 0.136 nan 8.190 nan 0.000 0.477 279 N N 8.176 126.905 118.700 0.047 0.000 2.626 279 N HA 0.331 5.004 4.740 -0.112 0.000 0.249 279 N C -1.665 173.865 175.510 0.033 0.000 1.021 279 N CA -1.911 51.162 53.050 0.038 0.000 0.886 279 N CB 2.445 40.954 38.487 0.037 0.000 1.149 279 N HN 0.285 nan 8.380 nan 0.000 0.517 280 P HA -0.027 nan 4.420 nan 0.000 0.239 280 P C 0.792 178.104 177.300 0.020 0.000 1.184 280 P CA 0.828 63.944 63.100 0.025 0.000 0.760 280 P CB 0.087 31.802 31.700 0.024 0.000 0.884 281 T N -4.027 110.539 114.554 0.019 0.000 3.060 281 T HA 0.176 4.459 4.350 -0.112 0.000 0.249 281 T C 1.326 176.035 174.700 0.015 0.000 1.079 281 T CA 0.042 62.150 62.100 0.014 0.000 1.013 281 T CB -0.650 68.225 68.868 0.010 0.000 0.975 281 T HN 0.047 nan 8.240 nan 0.000 0.518 282 L N 1.471 122.706 121.223 0.020 0.000 2.791 282 L HA 0.452 4.725 4.340 -0.112 0.000 0.239 282 L C 1.120 178.003 176.870 0.022 0.000 1.203 282 L CA -0.700 54.152 54.840 0.021 0.000 1.002 282 L CB 0.028 42.104 42.059 0.028 0.000 1.295 282 L HN 0.327 nan 8.230 nan 0.000 0.504 283 G N 0.262 109.073 108.800 0.019 0.000 2.333 283 G HA2 0.114 4.007 3.960 -0.112 0.000 0.290 283 G HA3 0.114 4.007 3.960 -0.112 0.000 0.290 283 G C 0.760 175.667 174.900 0.011 0.000 1.150 283 G CA -0.387 44.723 45.100 0.016 0.000 0.895 283 G HN 0.149 nan 8.290 nan 0.000 0.444 284 K N 1.151 121.556 120.400 0.008 0.000 2.211 284 K HA -0.079 4.174 4.320 -0.112 0.000 0.204 284 K C 0.958 177.560 176.600 0.002 0.000 1.047 284 K CA 1.579 57.868 56.287 0.004 0.000 0.935 284 K CB 0.004 32.505 32.500 0.001 0.000 0.728 284 K HN 0.631 nan 8.250 nan 0.000 0.452 285 T N -4.717 109.838 114.554 0.002 0.000 2.841 285 T HA 0.310 4.593 4.350 -0.112 0.000 0.296 285 T C -2.498 172.204 174.700 0.003 0.000 1.166 285 T CA -1.643 60.457 62.100 0.001 0.000 1.007 285 T CB 1.761 70.627 68.868 -0.003 0.000 1.253 285 T HN -0.290 nan 8.240 nan 0.000 0.511 286 P HA -0.034 nan 4.420 nan 0.000 0.217 286 P C 1.279 178.582 177.300 0.005 0.000 1.151 286 P CA 1.197 64.300 63.100 0.005 0.000 0.828 286 P CB -0.048 31.654 31.700 0.004 0.000 0.788 287 E N 0.519 120.720 120.200 0.001 0.000 2.204 287 E HA -0.208 4.075 4.350 -0.112 0.000 0.195 287 E C 1.586 178.187 176.600 0.002 0.000 0.990 287 E CA 1.316 57.716 56.400 -0.000 0.000 0.821 287 E CB -1.226 28.470 29.700 -0.007 0.000 0.750 287 E HN 0.340 nan 8.360 nan 0.000 0.477 288 E N 0.563 120.765 120.200 0.003 0.000 2.208 288 E HA -0.072 4.211 4.350 -0.112 0.000 0.193 288 E C 2.015 178.627 176.600 0.021 0.000 0.988 288 E CA 0.993 57.397 56.400 0.007 0.000 0.828 288 E CB 0.129 29.832 29.700 0.004 0.000 0.763 288 E HN 0.203 nan 8.360 nan 0.000 0.478 289 V N 1.139 121.065 119.914 0.020 0.000 2.346 289 V HA -0.193 3.860 4.120 -0.112 0.000 0.244 289 V C 2.296 178.407 176.094 0.028 0.000 1.037 289 V CA 1.942 64.257 62.300 0.026 0.000 1.029 289 V CB -0.593 31.243 31.823 0.021 0.000 0.663 289 V HN 0.283 nan 8.190 nan 0.000 0.454 290 T N -0.062 114.504 114.554 0.021 0.000 2.665 290 T HA -0.306 3.977 4.350 -0.112 0.000 0.268 290 T C 2.022 176.740 174.700 0.030 0.000 1.035 290 T CA 2.094 64.207 62.100 0.020 0.000 1.151 290 T CB -0.316 68.559 68.868 0.011 0.000 0.862 290 T HN 0.374 nan 8.240 nan 0.000 0.438 291 R N 0.382 120.901 120.500 0.031 0.000 2.081 291 R HA -0.118 4.155 4.340 -0.112 0.000 0.235 291 R C 2.437 178.789 176.300 0.087 0.000 1.131 291 R CA 1.776 57.906 56.100 0.049 0.000 0.960 291 R CB -0.469 29.852 30.300 0.035 0.000 0.856 291 R HN 0.342 nan 8.270 nan 0.000 0.436 292 T N 0.279 114.879 114.554 0.076 0.000 2.737 292 T HA -0.075 4.208 4.350 -0.112 0.000 0.265 292 T C 1.867 176.608 174.700 0.068 0.000 1.038 292 T CA 1.359 63.511 62.100 0.087 0.000 1.144 292 T CB -0.167 68.744 68.868 0.071 0.000 0.866 292 T HN 0.022 nan 8.240 nan 0.000 0.434 293 V N 2.844 122.788 119.914 0.050 0.000 2.295 293 V HA -0.195 3.858 4.120 -0.112 0.000 0.246 293 V C 2.454 178.571 176.094 0.039 0.000 1.049 293 V CA 1.554 63.875 62.300 0.035 0.000 1.024 293 V CB -0.643 31.197 31.823 0.028 0.000 0.648 293 V HN 0.468 nan 8.190 nan 0.000 0.447 294 N N 0.063 118.795 118.700 0.053 0.000 2.166 294 N HA -0.143 4.530 4.740 -0.112 0.000 0.186 294 N C 1.876 177.453 175.510 0.113 0.000 1.019 294 N CA 1.966 55.056 53.050 0.066 0.000 0.856 294 N CB -0.552 37.971 38.487 0.059 0.000 0.993 294 N HN 0.479 nan 8.380 nan 0.000 0.426 295 T N 1.069 115.716 114.554 0.154 0.000 2.777 295 T HA -0.010 4.273 4.350 -0.112 0.000 0.266 295 T C 2.034 176.735 174.700 0.001 0.000 1.040 295 T CA 1.240 63.467 62.100 0.213 0.000 1.141 295 T CB -0.252 68.776 68.868 0.268 0.000 0.868 295 T HN 0.334 nan 8.240 nan 0.000 0.444 296 A N 0.973 123.778 122.820 -0.026 0.000 1.902 296 A HA -0.029 4.224 4.320 -0.112 0.000 0.217 296 A C 2.569 180.089 177.584 -0.108 0.000 1.181 296 A CA 1.236 53.205 52.037 -0.114 0.000 0.623 296 A CB -0.954 18.009 19.000 -0.062 0.000 0.818 296 A HN 0.352 nan 8.150 nan 0.000 0.443 297 V N -0.145 119.744 119.914 -0.041 0.000 2.307 297 V HA -0.228 3.825 4.120 -0.112 0.000 0.245 297 V C 3.066 179.136 176.094 -0.041 0.000 1.045 297 V CA 1.868 64.151 62.300 -0.028 0.000 1.024 297 V CB -1.255 30.570 31.823 0.002 0.000 0.651 297 V HN 0.608 nan 8.190 nan 0.000 0.449 298 A N -0.128 122.676 122.820 -0.027 0.000 1.908 298 A HA -0.183 4.070 4.320 -0.112 0.000 0.218 298 A C 2.211 179.710 177.584 -0.141 0.000 1.181 298 A CA 1.934 53.946 52.037 -0.042 0.000 0.627 298 A CB -0.560 18.464 19.000 0.039 0.000 0.818 298 A HN 0.518 nan 8.150 nan 0.000 0.445 299 L N -1.002 120.084 121.223 -0.227 0.000 2.093 299 L HA -0.133 4.140 4.340 -0.112 0.000 0.208 299 L C 2.767 179.482 176.870 -0.258 0.000 1.085 299 L CA 1.636 56.285 54.840 -0.319 0.000 0.755 299 L CB -0.945 40.784 42.059 -0.550 0.000 0.904 299 L HN 0.332 nan 8.230 nan 0.000 0.435 300 T N 0.452 114.893 114.554 -0.189 0.000 2.708 300 T HA -0.152 4.131 4.350 -0.112 0.000 0.266 300 T C 1.973 176.671 174.700 -0.004 0.000 1.037 300 T CA 1.290 63.339 62.100 -0.085 0.000 1.146 300 T CB -0.246 68.617 68.868 -0.009 0.000 0.865 300 T HN 0.180 nan 8.240 nan 0.000 0.435 301 L N 0.748 121.965 121.223 -0.010 0.000 2.093 301 L HA -0.052 4.221 4.340 -0.112 0.000 0.208 301 L C 2.854 179.680 176.870 -0.072 0.000 1.085 301 L CA 0.870 55.724 54.840 0.022 0.000 0.755 301 L CB -0.556 41.501 42.059 -0.002 0.000 0.904 301 L HN 0.255 nan 8.230 nan 0.000 0.435 302 S N -0.751 114.864 115.700 -0.142 0.000 2.368 302 S HA -0.222 4.181 4.470 -0.112 0.000 0.225 302 S C 2.126 176.577 174.600 -0.248 0.000 1.030 302 S CA 1.506 59.592 58.200 -0.189 0.000 0.999 302 S CB -0.354 62.736 63.200 -0.184 0.000 0.844 302 S HN 0.533 nan 8.310 nan 0.000 0.459 303 C N 0.580 119.673 119.300 -0.345 0.000 2.419 303 C HA 0.059 4.452 4.460 -0.112 0.000 0.283 303 C C 1.263 175.790 174.990 -0.773 0.000 1.373 303 C CA 0.342 59.014 59.018 -0.577 0.000 1.781 303 C CB -1.695 25.523 27.740 -0.870 0.000 1.886 303 C HN 0.627 nan 8.230 nan 0.000 0.520 304 F N -0.076 119.797 119.950 -0.129 0.000 2.850 304 F HA 0.442 4.902 4.527 -0.112 0.000 0.306 304 F C 1.481 177.198 175.800 -0.139 0.000 1.162 304 F CA 0.441 58.348 58.000 -0.156 0.000 1.327 304 F CB -0.277 38.474 39.000 -0.415 0.000 0.953 304 F HN 0.238 nan 8.300 nan 0.000 0.507 305 G N -0.534 107.887 108.800 -0.632 0.000 2.307 305 G HA2 -0.244 3.649 3.960 -0.112 0.000 0.210 305 G HA3 -0.244 3.649 3.960 -0.112 0.000 0.210 305 G C 0.455 175.059 174.900 -0.493 0.000 1.005 305 G CA -0.232 44.287 45.100 -0.968 0.000 0.634 305 G HN 0.184 nan 8.290 nan 0.000 0.496 306 T N 3.335 117.737 114.554 -0.253 0.000 2.829 306 T HA 0.437 4.720 4.350 -0.112 0.000 0.293 306 T C 0.225 174.831 174.700 -0.157 0.000 0.970 306 T CA 0.646 62.658 62.100 -0.146 0.000 1.168 306 T CB 0.783 69.604 68.868 -0.079 0.000 0.911 306 T HN 0.413 nan 8.240 nan 0.000 0.535 307 K N 2.739 123.074 120.400 -0.108 0.000 2.259 307 K HA 0.387 4.640 4.320 -0.112 0.000 0.249 307 K C 1.021 177.608 176.600 -0.022 0.000 0.942 307 K CA -0.994 55.250 56.287 -0.070 0.000 0.816 307 K CB 2.007 34.477 32.500 -0.050 0.000 1.155 307 K HN 0.393 nan 8.250 nan 0.000 0.428 308 R N 1.187 121.685 120.500 -0.003 0.000 2.189 308 R HA -0.138 4.135 4.340 -0.112 0.000 0.223 308 R C 1.544 177.862 176.300 0.030 0.000 1.092 308 R CA 1.437 57.551 56.100 0.023 0.000 0.989 308 R CB 0.074 30.398 30.300 0.039 0.000 0.876 308 R HN 0.708 nan 8.270 nan 0.000 0.457 309 E N -0.122 120.096 120.200 0.030 0.000 2.427 309 E HA 0.096 4.379 4.350 -0.112 0.000 0.196 309 E C 0.618 177.240 176.600 0.036 0.000 1.028 309 E CA 0.451 56.873 56.400 0.036 0.000 0.864 309 E CB 0.333 30.058 29.700 0.042 0.000 0.813 309 E HN 0.210 nan 8.360 nan 0.000 0.514 310 G N -0.146 108.674 108.800 0.033 0.000 2.381 310 G HA2 0.027 3.920 3.960 -0.112 0.000 0.672 310 G HA3 0.027 3.920 3.960 -0.112 0.000 0.672 310 G C -1.640 173.294 174.900 0.058 0.000 1.324 310 G CA -0.576 44.549 45.100 0.043 0.000 0.975 310 G HN 0.185 nan 8.290 nan 0.000 0.593 311 N N 0.049 118.797 118.700 0.080 0.000 2.405 311 N HA 0.757 5.430 4.740 -0.112 0.000 0.274 311 N C -0.757 174.850 175.510 0.160 0.000 1.170 311 N CA -0.620 52.480 53.050 0.083 0.000 0.848 311 N CB 1.880 40.372 38.487 0.009 0.000 1.629 311 N HN 0.993 nan 8.380 nan 0.000 0.481 312 H N -1.193 117.876 119.070 -0.000 0.000 3.014 312 H HA 0.504 4.993 4.556 -0.112 0.000 0.337 312 H C -1.312 174.018 175.328 0.003 0.000 1.320 312 H CA -0.696 55.353 56.048 0.002 0.000 1.128 312 H CB 1.050 30.814 29.762 0.003 0.000 1.862 312 H HN 0.340 nan 8.280 nan 0.000 0.536 313 K N 0.000 120.386 120.400 -0.024 0.000 2.780 313 K HA 0.000 4.253 4.320 -0.112 0.000 0.191 313 K CA 0.000 56.237 56.287 -0.083 0.000 0.838 313 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 313 K HN 0.000 nan 8.250 nan 0.000 0.543