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 3e9b_1_A DATA FIRST_RESID 6 DATA SEQUENCE KPIEIIGAPF SKGQPRGGVE KGPAALRKAG LVEKLKETEY NVRDHGDLAF DATA SEQUENCE VDVPNDSPFQ IVKNPRSVGK ANEQLAAVVA ETQKNGTISV VLGGDHSMAI DATA SEQUENCE GSISGHARVH PDLCVIWVDA HTDINTPLTA 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 0.000 176.686 176.600 0.143 0.000 0.988 6 K CA 0.000 56.340 56.287 0.088 0.000 0.838 6 K CB 0.000 32.574 32.500 0.123 0.000 1.064 7 P HA 0.385 nan 4.420 nan 0.000 0.279 7 P C -0.406 176.911 177.300 0.028 0.000 1.282 7 P CA -0.521 62.626 63.100 0.079 0.000 0.788 7 P CB 1.015 32.733 31.700 0.029 0.000 1.139 8 I N -0.112 120.414 120.570 -0.073 0.000 2.460 8 I HA 0.302 4.473 4.170 0.002 0.000 0.298 8 I C 0.275 176.321 176.117 -0.118 0.000 0.989 8 I CA -0.554 60.622 61.300 -0.207 0.000 1.173 8 I CB 1.595 39.303 38.000 -0.486 0.000 1.338 8 I HN 0.326 nan 8.210 nan 0.000 0.456 9 E N 6.103 126.248 120.200 -0.092 0.000 2.267 9 E HA 0.359 4.710 4.350 0.002 0.000 0.248 9 E C -1.076 175.500 176.600 -0.039 0.000 0.899 9 E CA -0.491 55.885 56.400 -0.040 0.000 0.764 9 E CB 0.709 30.400 29.700 -0.014 0.000 1.227 9 E HN 0.283 nan 8.360 nan 0.000 0.421 10 I N 5.717 126.270 120.570 -0.028 0.000 2.496 10 I HA 0.238 4.409 4.170 0.002 0.000 0.285 10 I C 0.124 176.251 176.117 0.017 0.000 1.080 10 I CA -0.181 61.111 61.300 -0.013 0.000 1.404 10 I CB 0.396 38.387 38.000 -0.014 0.000 1.403 10 I HN 0.623 nan 8.210 nan 0.000 0.539 11 I N 5.421 125.990 120.570 -0.001 0.000 2.468 11 I HA 0.331 4.503 4.170 0.002 0.000 0.285 11 I C 0.554 176.682 176.117 0.019 0.000 1.039 11 I CA -0.554 60.733 61.300 -0.023 0.000 1.074 11 I CB 1.963 39.895 38.000 -0.114 0.000 1.228 11 I HN 0.573 nan 8.210 nan 0.000 0.436 12 G N 4.244 113.071 108.800 0.045 0.000 2.415 12 G HA2 0.583 4.544 3.960 0.002 0.000 0.269 12 G HA3 0.583 4.544 3.960 0.002 0.000 0.269 12 G C -0.195 174.760 174.900 0.093 0.000 1.209 12 G CA -0.316 44.822 45.100 0.063 0.000 0.835 12 G HN 0.762 nan 8.290 nan 0.000 0.534 13 A N 4.053 126.974 122.820 0.168 0.000 3.216 13 A HA 0.598 4.920 4.320 0.002 0.000 0.321 13 A C -2.265 175.566 177.584 0.411 0.000 1.042 13 A CA -1.141 51.103 52.037 0.346 0.000 0.838 13 A CB 1.191 20.376 19.000 0.309 0.000 1.136 13 A HN 0.472 nan 8.150 nan 0.000 0.483 14 P HA 0.195 nan 4.420 nan 0.000 0.241 14 P C -0.945 176.635 177.300 0.466 0.000 1.760 14 P CA 0.398 63.683 63.100 0.308 0.000 1.081 14 P CB -0.570 31.243 31.700 0.189 0.000 1.975 15 F N 2.169 122.242 119.950 0.206 0.000 2.551 15 F HA 0.412 4.940 4.527 0.002 0.000 0.316 15 F C 0.818 176.623 175.800 0.008 0.000 1.089 15 F CA -0.453 57.578 58.000 0.052 0.000 0.915 15 F CB 2.288 41.131 39.000 -0.262 0.000 1.186 15 F HN 0.062 nan 8.300 nan 0.000 0.456 16 S N 2.353 117.667 115.700 -0.644 0.000 2.728 16 S HA 0.142 4.613 4.470 0.002 0.000 0.257 16 S C 1.047 175.285 174.600 -0.603 0.000 1.060 16 S CA -0.398 57.537 58.200 -0.442 0.000 1.126 16 S CB -0.013 63.045 63.200 -0.237 0.000 1.099 16 S HN 0.571 nan 8.310 nan 0.000 0.617 17 K N 1.868 121.592 120.400 -1.126 0.000 2.442 17 K HA 0.011 4.332 4.320 0.002 0.000 0.200 17 K C 1.800 178.228 176.600 -0.286 0.000 1.045 17 K CA 1.107 57.004 56.287 -0.651 0.000 0.937 17 K CB -0.896 31.230 32.500 -0.623 0.000 0.757 17 K HN 0.601 nan 8.250 nan 0.000 0.474 18 G N 1.120 109.795 108.800 -0.209 0.000 2.534 18 G HA2 -0.155 3.806 3.960 0.002 0.000 0.217 18 G HA3 -0.155 3.806 3.960 0.002 0.000 0.217 18 G C 0.544 175.315 174.900 -0.215 0.000 1.128 18 G CA 0.466 45.562 45.100 -0.007 0.000 0.784 18 G HN 0.440 nan 8.290 nan 0.000 0.542 19 Q N -2.075 117.523 119.800 -0.338 0.000 2.626 19 Q HA 0.553 4.894 4.340 0.002 0.000 0.300 19 Q C -2.663 173.186 176.000 -0.252 0.000 0.988 19 Q CA -1.453 54.071 55.803 -0.465 0.000 0.761 19 Q CB 1.102 29.281 28.738 -0.931 0.000 1.494 19 Q HN -0.084 nan 8.270 nan 0.000 0.439 20 P HA 0.139 nan 4.420 nan 0.000 0.220 20 P C -0.326 176.926 177.300 -0.081 0.000 1.154 20 P CA 0.226 63.263 63.100 -0.105 0.000 0.837 20 P CB 0.336 31.999 31.700 -0.063 0.000 0.815 21 R N 0.434 120.893 120.500 -0.068 0.000 2.973 21 R HA 0.036 4.377 4.340 0.002 0.000 0.277 21 R C 1.853 178.133 176.300 -0.034 0.000 1.000 21 R CA 1.044 57.124 56.100 -0.034 0.000 1.175 21 R CB -1.170 29.126 30.300 -0.007 0.000 1.113 21 R HN 0.139 nan 8.270 nan 0.000 0.495 22 G N 0.053 108.844 108.800 -0.014 0.000 3.610 22 G HA2 -0.252 3.709 3.960 0.002 0.000 0.215 22 G HA3 -0.252 3.709 3.960 0.002 0.000 0.215 22 G C 0.365 175.255 174.900 -0.017 0.000 0.980 22 G CA 1.100 46.193 45.100 -0.010 0.000 0.774 22 G HN 0.636 nan 8.290 nan 0.000 1.250 23 G N -1.651 107.146 108.800 -0.005 0.000 4.465 23 G HA2 0.444 4.405 3.960 0.002 0.000 0.330 23 G HA3 0.444 4.405 3.960 0.002 0.000 0.330 23 G C 0.387 175.292 174.900 0.009 0.000 1.475 23 G CA 0.535 45.633 45.100 -0.004 0.000 0.955 23 G HN 0.771 nan 8.290 nan 0.000 0.516 24 V N 1.229 121.145 119.914 0.004 0.000 2.759 24 V HA -0.099 4.022 4.120 0.002 0.000 0.256 24 V C 2.225 178.345 176.094 0.044 0.000 1.080 24 V CA 2.430 64.746 62.300 0.028 0.000 1.101 24 V CB 0.036 31.877 31.823 0.031 0.000 0.698 24 V HN 0.605 nan 8.190 nan 0.000 0.477 25 E N 0.106 120.326 120.200 0.034 0.000 2.409 25 E HA -0.160 4.191 4.350 0.002 0.000 0.198 25 E C 1.858 178.502 176.600 0.072 0.000 1.024 25 E CA 0.790 57.235 56.400 0.074 0.000 0.861 25 E CB -0.367 29.373 29.700 0.068 0.000 0.788 25 E HN 0.573 nan 8.360 nan 0.000 0.521 26 K N 0.393 120.822 120.400 0.049 0.000 2.426 26 K HA 0.123 4.444 4.320 0.002 0.000 0.193 26 K C 1.964 178.590 176.600 0.043 0.000 1.028 26 K CA 0.435 56.747 56.287 0.042 0.000 1.047 26 K CB 0.141 32.659 32.500 0.029 0.000 0.821 26 K HN 0.255 nan 8.250 nan 0.000 0.513 27 G N 2.866 111.696 108.800 0.050 0.000 2.476 27 G HA2 -0.211 3.750 3.960 0.002 0.000 0.218 27 G HA3 -0.211 3.750 3.960 0.002 0.000 0.218 27 G C -1.050 173.876 174.900 0.044 0.000 1.164 27 G CA 0.702 45.830 45.100 0.047 0.000 0.768 27 G HN 0.225 nan 8.290 nan 0.000 0.560 28 P HA -0.018 nan 4.420 nan 0.000 0.215 28 P C 2.170 179.491 177.300 0.034 0.000 1.153 28 P CA 1.972 65.100 63.100 0.048 0.000 0.853 28 P CB -0.127 31.612 31.700 0.064 0.000 0.788 29 A N -0.081 122.760 122.820 0.034 0.000 1.898 29 A HA -0.045 4.277 4.320 0.002 0.000 0.216 29 A C 2.311 179.906 177.584 0.020 0.000 1.181 29 A CA 1.865 53.917 52.037 0.024 0.000 0.620 29 A CB -1.584 17.430 19.000 0.023 0.000 0.819 29 A HN 0.175 nan 8.150 nan 0.000 0.442 30 A N -0.117 122.717 122.820 0.022 0.000 1.902 30 A HA -0.059 4.262 4.320 0.002 0.000 0.217 30 A C 2.164 179.757 177.584 0.016 0.000 1.181 30 A CA 1.542 53.590 52.037 0.019 0.000 0.623 30 A CB -0.589 18.424 19.000 0.022 0.000 0.818 30 A HN 0.475 nan 8.150 nan 0.000 0.443 31 L N -1.313 119.919 121.223 0.016 0.000 2.056 31 L HA -0.136 4.205 4.340 0.002 0.000 0.207 31 L C 2.823 179.697 176.870 0.007 0.000 1.078 31 L CA 1.283 56.129 54.840 0.010 0.000 0.749 31 L CB -0.457 41.607 42.059 0.008 0.000 0.901 31 L HN 0.332 nan 8.230 nan 0.000 0.433 32 R N -0.094 120.411 120.500 0.009 0.000 2.148 32 R HA -0.148 4.193 4.340 0.002 0.000 0.227 32 R C 2.217 178.519 176.300 0.004 0.000 1.103 32 R CA 0.701 56.804 56.100 0.005 0.000 0.983 32 R CB -0.153 30.151 30.300 0.006 0.000 0.874 32 R HN 0.062 nan 8.270 nan 0.000 0.451 33 K N 1.190 121.594 120.400 0.007 0.000 2.103 33 K HA -0.082 4.239 4.320 0.002 0.000 0.207 33 K C 1.642 178.245 176.600 0.005 0.000 1.048 33 K CA 1.572 57.863 56.287 0.006 0.000 0.930 33 K CB -0.222 32.283 32.500 0.009 0.000 0.716 33 K HN 0.162 nan 8.250 nan 0.000 0.444 34 A N -0.796 122.028 122.820 0.006 0.000 2.235 34 A HA 0.241 4.562 4.320 0.002 0.000 0.208 34 A C 1.210 178.797 177.584 0.004 0.000 1.172 34 A CA 0.879 52.920 52.037 0.007 0.000 0.786 34 A CB -0.601 18.404 19.000 0.009 0.000 0.804 34 A HN 0.459 nan 8.150 nan 0.000 0.479 35 G N -1.260 107.541 108.800 0.002 0.000 2.149 35 G HA2 -0.228 3.733 3.960 0.002 0.000 0.235 35 G HA3 -0.228 3.733 3.960 0.002 0.000 0.235 35 G C 0.658 175.556 174.900 -0.003 0.000 1.018 35 G CA 0.486 45.586 45.100 -0.001 0.000 0.728 35 G HN 0.865 nan 8.290 nan 0.000 0.508 36 L N 0.319 121.540 121.223 -0.003 0.000 2.013 36 L HA -0.061 4.280 4.340 0.002 0.000 0.212 36 L C 2.798 179.660 176.870 -0.015 0.000 1.073 36 L CA 2.987 57.824 54.840 -0.006 0.000 0.753 36 L CB -0.792 41.264 42.059 -0.005 0.000 0.890 36 L HN 0.341 nan 8.230 nan 0.000 0.432 37 V N -0.263 119.641 119.914 -0.017 0.000 2.261 37 V HA -0.281 3.840 4.120 0.002 0.000 0.246 37 V C 2.556 178.634 176.094 -0.027 0.000 1.047 37 V CA 1.984 64.268 62.300 -0.028 0.000 1.015 37 V CB -0.769 31.041 31.823 -0.022 0.000 0.642 37 V HN 0.435 nan 8.190 nan 0.000 0.446 38 E N 0.161 120.351 120.200 -0.017 0.000 2.153 38 E HA -0.191 4.160 4.350 0.002 0.000 0.194 38 E C 2.169 178.761 176.600 -0.012 0.000 0.988 38 E CA 1.112 57.503 56.400 -0.014 0.000 0.811 38 E CB -0.295 29.399 29.700 -0.009 0.000 0.746 38 E HN 0.551 nan 8.360 nan 0.000 0.466 39 K N 0.105 120.499 120.400 -0.010 0.000 2.057 39 K HA -0.027 4.294 4.320 0.002 0.000 0.206 39 K C 2.090 178.685 176.600 -0.008 0.000 1.050 39 K CA 0.794 57.078 56.287 -0.005 0.000 0.935 39 K CB -0.152 32.347 32.500 -0.001 0.000 0.715 39 K HN 0.094 nan 8.250 nan 0.000 0.439 40 L N 1.214 122.423 121.223 -0.024 0.000 2.083 40 L HA -0.208 4.134 4.340 0.002 0.000 0.209 40 L C 2.062 178.908 176.870 -0.040 0.000 1.083 40 L CA 1.370 56.181 54.840 -0.049 0.000 0.752 40 L CB -0.260 41.730 42.059 -0.115 0.000 0.899 40 L HN 0.111 nan 8.230 nan 0.000 0.433 41 K N -0.082 120.299 120.400 -0.033 0.000 2.442 41 K HA -0.170 4.151 4.320 0.002 0.000 0.198 41 K C 1.624 178.223 176.600 -0.002 0.000 1.044 41 K CA 0.902 57.178 56.287 -0.019 0.000 0.948 41 K CB -0.025 32.463 32.500 -0.019 0.000 0.762 41 K HN 0.413 nan 8.250 nan 0.000 0.472 42 E N 0.370 120.571 120.200 0.002 0.000 2.435 42 E HA -0.058 4.293 4.350 0.002 0.000 0.195 42 E C 0.901 177.512 176.600 0.019 0.000 1.029 42 E CA 0.538 56.943 56.400 0.008 0.000 0.865 42 E CB 0.229 29.933 29.700 0.007 0.000 0.833 42 E HN 0.361 nan 8.360 nan 0.000 0.510 43 T N -1.109 113.468 114.554 0.039 0.000 2.833 43 T HA 0.117 4.469 4.350 0.002 0.000 0.312 43 T C 1.003 175.743 174.700 0.067 0.000 1.085 43 T CA -0.591 61.554 62.100 0.076 0.000 0.955 43 T CB 0.716 69.687 68.868 0.171 0.000 1.353 43 T HN -0.235 nan 8.240 nan 0.000 0.544 44 E N -0.382 119.857 120.200 0.064 0.000 2.476 44 E HA 0.157 4.508 4.350 0.002 0.000 0.191 44 E C -0.701 175.823 176.600 -0.126 0.000 1.064 44 E CA 0.116 56.482 56.400 -0.057 0.000 0.866 44 E CB -0.341 29.286 29.700 -0.123 0.000 0.952 44 E HN 0.602 nan 8.360 nan 0.000 0.492 45 Y N 0.749 121.027 120.300 -0.037 0.000 2.334 45 Y HA 0.233 4.783 4.550 0.001 0.000 0.328 45 Y C 1.044 176.888 175.900 -0.093 0.000 1.130 45 Y CA -0.747 57.308 58.100 -0.075 0.000 1.163 45 Y CB 0.795 39.157 38.460 -0.163 0.000 1.207 45 Y HN -0.207 nan 8.280 nan 0.000 0.471 46 N N 1.162 119.907 118.700 0.074 0.000 2.515 46 N HA 0.468 5.209 4.740 0.002 0.000 0.279 46 N C -1.214 174.290 175.510 -0.011 0.000 1.164 46 N CA -0.122 52.938 53.050 0.016 0.000 0.982 46 N CB 1.743 40.233 38.487 0.005 0.000 1.170 46 N HN 0.279 nan 8.380 nan 0.000 0.474 47 V N 1.588 121.480 119.914 -0.037 0.000 2.789 47 V HA 0.489 4.610 4.120 0.002 0.000 0.311 47 V C -0.019 176.047 176.094 -0.046 0.000 1.073 47 V CA -0.849 61.408 62.300 -0.071 0.000 0.921 47 V CB 2.491 34.254 31.823 -0.100 0.000 1.009 47 V HN 0.513 nan 8.190 nan 0.000 0.426 48 R N 1.975 122.449 120.500 -0.043 0.000 2.532 48 R HA 0.372 4.713 4.340 0.002 0.000 0.297 48 R C -1.626 174.670 176.300 -0.007 0.000 0.984 48 R CA -0.546 55.542 56.100 -0.020 0.000 0.884 48 R CB 2.013 32.310 30.300 -0.006 0.000 1.182 48 R HN 0.867 nan 8.270 nan 0.000 0.442 49 D N 2.092 122.489 120.400 -0.004 0.000 2.347 49 D HA 0.029 4.670 4.640 0.002 0.000 0.235 49 D C 0.912 177.235 176.300 0.039 0.000 1.149 49 D CA 0.018 54.027 54.000 0.015 0.000 0.850 49 D CB 0.682 41.480 40.800 -0.002 0.000 1.061 49 D HN 0.547 nan 8.370 nan 0.000 0.487 50 H N 3.903 122.953 119.070 -0.032 0.000 2.502 50 H HA 0.087 4.644 4.556 0.002 0.000 0.283 50 H C 0.813 176.118 175.328 -0.038 0.000 1.015 50 H CA 1.473 57.502 56.048 -0.033 0.000 1.298 50 H CB 0.319 30.064 29.762 -0.030 0.000 1.411 50 H HN 0.679 nan 8.280 nan 0.000 0.556 51 G N 0.843 109.706 108.800 0.105 0.000 2.610 51 G HA2 -0.194 3.767 3.960 0.002 0.000 0.304 51 G HA3 -0.194 3.767 3.960 0.002 0.000 0.304 51 G C -1.438 173.530 174.900 0.114 0.000 1.309 51 G CA -0.140 44.989 45.100 0.048 0.000 0.906 51 G HN 0.385 nan 8.290 nan 0.000 0.521 52 D N 0.180 120.603 120.400 0.038 0.000 2.175 52 D HA 0.561 5.202 4.640 0.002 0.000 0.248 52 D C 1.053 177.312 176.300 -0.068 0.000 1.047 52 D CA -0.334 53.670 54.000 0.006 0.000 0.883 52 D CB 1.469 42.263 40.800 -0.010 0.000 1.180 52 D HN 0.483 nan 8.370 nan 0.000 0.438 53 L N 0.715 121.827 121.223 -0.186 0.000 2.472 53 L HA 0.342 4.683 4.340 0.002 0.000 0.260 53 L C 0.568 177.064 176.870 -0.624 0.000 1.209 53 L CA -0.459 54.136 54.840 -0.409 0.000 0.817 53 L CB 0.521 42.207 42.059 -0.622 0.000 1.106 53 L HN 0.370 nan 8.230 nan 0.000 0.479 54 A N 2.451 124.943 122.820 -0.547 0.000 2.267 54 A HA 0.629 4.950 4.320 0.002 0.000 0.315 54 A C -0.982 176.362 177.584 -0.400 0.000 1.297 54 A CA -0.410 51.396 52.037 -0.386 0.000 0.865 54 A CB 0.024 18.920 19.000 -0.173 0.000 1.165 54 A HN 0.393 nan 8.150 nan 0.000 0.513 55 F N 1.944 121.921 119.950 0.045 0.000 2.404 55 F HA 0.525 5.053 4.527 0.002 0.000 0.339 55 F C 0.433 176.270 175.800 0.063 0.000 1.105 55 F CA -0.880 57.150 58.000 0.050 0.000 1.087 55 F CB 2.029 41.114 39.000 0.141 0.000 1.143 55 F HN 0.411 nan 8.300 nan 0.000 0.491 56 V N -0.145 119.910 119.914 0.236 0.000 2.531 56 V HA 0.502 4.623 4.120 0.002 0.000 0.301 56 V C -0.477 175.699 176.094 0.137 0.000 1.034 56 V CA -1.087 61.299 62.300 0.143 0.000 0.865 56 V CB 1.308 33.177 31.823 0.076 0.000 0.995 56 V HN 0.601 nan 8.190 nan 0.000 0.424 57 D N 2.794 123.270 120.400 0.126 0.000 2.400 57 D HA 0.225 4.866 4.640 0.002 0.000 0.238 57 D C -0.006 176.336 176.300 0.070 0.000 1.157 57 D CA 0.020 54.084 54.000 0.106 0.000 0.889 57 D CB 2.236 43.088 40.800 0.087 0.000 1.199 57 D HN 0.467 nan 8.370 nan 0.000 0.436 58 V N 3.871 123.822 119.914 0.062 0.000 2.368 58 V HA 0.049 4.170 4.120 0.002 0.000 0.266 58 V C -1.267 174.855 176.094 0.047 0.000 1.045 58 V CA -1.186 61.142 62.300 0.046 0.000 0.899 58 V CB 0.987 32.833 31.823 0.040 0.000 1.006 58 V HN 0.432 nan 8.190 nan 0.000 0.470 59 P HA -0.262 nan 4.420 nan 0.000 0.228 59 P C 0.747 178.072 177.300 0.041 0.000 0.821 59 P CA 1.259 64.381 63.100 0.038 0.000 1.093 59 P CB -0.012 31.707 31.700 0.032 0.000 0.688 60 N N 0.462 119.187 118.700 0.041 0.000 3.027 60 N HA -0.073 4.668 4.740 0.002 0.000 0.309 60 N C -0.382 175.163 175.510 0.058 0.000 1.222 60 N CA -0.075 53.003 53.050 0.046 0.000 1.187 60 N CB -0.721 37.792 38.487 0.044 0.000 1.458 60 N HN 0.060 nan 8.380 nan 0.000 0.535 61 D N 1.426 121.863 120.400 0.061 0.000 2.713 61 D HA 0.005 4.646 4.640 0.002 0.000 0.229 61 D C -0.076 176.276 176.300 0.085 0.000 1.136 61 D CA -0.202 53.844 54.000 0.077 0.000 1.010 61 D CB -0.088 40.757 40.800 0.075 0.000 1.084 61 D HN 0.375 nan 8.370 nan 0.000 0.495 62 S N 1.083 116.836 115.700 0.090 0.000 2.576 62 S HA 0.420 4.891 4.470 0.002 0.000 0.276 62 S C -2.349 172.327 174.600 0.126 0.000 1.339 62 S CA -1.280 56.975 58.200 0.091 0.000 1.039 62 S CB 1.056 64.306 63.200 0.082 0.000 0.902 62 S HN 0.109 nan 8.310 nan 0.000 0.516 63 P HA 0.109 nan 4.420 nan 0.000 0.264 63 P C -0.926 176.481 177.300 0.178 0.000 1.193 63 P CA 0.004 63.183 63.100 0.133 0.000 0.763 63 P CB 0.030 31.775 31.700 0.075 0.000 0.810 64 F N 4.947 124.945 119.950 0.080 0.000 2.334 64 F HA 0.210 4.738 4.527 0.002 0.000 0.365 64 F C 1.059 176.899 175.800 0.067 0.000 1.124 64 F CA 0.203 58.253 58.000 0.083 0.000 1.166 64 F CB -0.326 38.745 39.000 0.118 0.000 1.355 64 F HN 0.522 nan 8.300 nan 0.000 0.532 65 Q N 2.183 121.779 119.800 -0.340 0.000 1.541 65 Q HA -0.355 3.986 4.340 0.002 0.000 0.326 65 Q C 0.592 176.535 176.000 -0.096 0.000 0.865 65 Q CA 1.665 57.296 55.803 -0.287 0.000 0.872 65 Q CB -1.302 27.185 28.738 -0.418 0.000 3.307 65 Q HN 0.676 nan 8.270 nan 0.000 0.602 66 I N 1.203 121.739 120.570 -0.056 0.000 3.603 66 I HA 0.098 4.270 4.170 0.002 0.000 0.297 66 I C 0.095 176.239 176.117 0.045 0.000 1.269 66 I CA 0.549 61.846 61.300 -0.005 0.000 1.361 66 I CB 0.869 38.862 38.000 -0.011 0.000 1.063 66 I HN 0.237 nan 8.210 nan 0.000 0.448 67 V N 3.066 123.037 119.914 0.095 0.000 2.446 67 V HA 0.072 4.193 4.120 0.002 0.000 0.276 67 V C 0.437 176.628 176.094 0.162 0.000 1.030 67 V CA -0.228 62.169 62.300 0.161 0.000 1.033 67 V CB -0.507 31.489 31.823 0.288 0.000 0.993 67 V HN 0.175 nan 8.190 nan 0.000 0.477 68 K N 3.947 124.419 120.400 0.120 0.000 2.098 68 K HA 0.395 4.716 4.320 0.002 0.000 0.258 68 K C 0.468 177.141 176.600 0.121 0.000 0.973 68 K CA -0.748 55.600 56.287 0.101 0.000 0.898 68 K CB 0.485 33.017 32.500 0.054 0.000 1.057 68 K HN 0.666 nan 8.250 nan 0.000 0.447 69 N N 0.724 119.491 118.700 0.111 0.000 2.705 69 N HA -0.143 4.598 4.740 0.002 0.000 0.255 69 N C -2.316 173.303 175.510 0.182 0.000 1.008 69 N CA 0.230 53.352 53.050 0.120 0.000 0.742 69 N CB -1.183 37.353 38.487 0.080 0.000 0.906 69 N HN 0.461 nan 8.380 nan 0.000 0.541 70 P HA -0.131 nan 4.420 nan 0.000 0.213 70 P C 1.480 178.918 177.300 0.230 0.000 1.170 70 P CA 1.303 64.600 63.100 0.329 0.000 0.893 70 P CB 0.160 32.044 31.700 0.306 0.000 0.784 71 R N -0.465 120.110 120.500 0.125 0.000 2.081 71 R HA -0.047 4.294 4.340 0.002 0.000 0.235 71 R C 2.467 178.758 176.300 -0.015 0.000 1.131 71 R CA 1.647 57.764 56.100 0.028 0.000 0.960 71 R CB -1.098 29.231 30.300 0.048 0.000 0.856 71 R HN 0.175 nan 8.270 nan 0.000 0.436 72 S N 0.447 116.180 115.700 0.056 0.000 2.356 72 S HA -0.095 4.376 4.470 0.002 0.000 0.223 72 S C 2.143 176.776 174.600 0.056 0.000 1.032 72 S CA 1.270 59.521 58.200 0.086 0.000 1.005 72 S CB -0.145 63.155 63.200 0.166 0.000 0.867 72 S HN 0.069 nan 8.310 nan 0.000 0.449 73 V N 1.594 121.592 119.914 0.141 0.000 2.407 73 V HA -0.127 3.994 4.120 0.002 0.000 0.248 73 V C 2.560 178.500 176.094 -0.257 0.000 1.055 73 V CA 1.904 64.262 62.300 0.096 0.000 1.049 73 V CB -1.387 30.621 31.823 0.309 0.000 0.662 73 V HN 0.595 nan 8.190 nan 0.000 0.455 74 G N -0.230 108.257 108.800 -0.522 0.000 2.421 74 G HA2 -0.264 3.697 3.960 0.002 0.000 0.217 74 G HA3 -0.264 3.697 3.960 0.002 0.000 0.217 74 G C 1.584 176.256 174.900 -0.380 0.000 1.143 74 G CA 0.988 45.545 45.100 -0.903 0.000 0.784 74 G HN 0.468 nan 8.290 nan 0.000 0.541 75 K N 1.355 121.568 120.400 -0.312 0.000 2.025 75 K HA 0.204 4.525 4.320 0.002 0.000 0.207 75 K C 2.651 179.057 176.600 -0.323 0.000 1.049 75 K CA 1.543 57.667 56.287 -0.272 0.000 0.933 75 K CB -0.771 31.645 32.500 -0.141 0.000 0.714 75 K HN 0.130 nan 8.250 nan 0.000 0.438 76 A N 1.248 123.803 122.820 -0.442 0.000 1.858 76 A HA -0.185 4.136 4.320 0.002 0.000 0.216 76 A C 2.050 179.359 177.584 -0.459 0.000 1.190 76 A CA 1.903 53.553 52.037 -0.646 0.000 0.617 76 A CB -0.840 17.029 19.000 -1.886 0.000 0.827 76 A HN 0.458 nan 8.150 nan 0.000 0.443 77 N N -0.465 117.973 118.700 -0.437 0.000 2.166 77 N HA -0.185 4.556 4.740 0.002 0.000 0.186 77 N C 1.793 177.057 175.510 -0.410 0.000 1.019 77 N CA 1.558 54.495 53.050 -0.188 0.000 0.856 77 N CB -0.277 38.294 38.487 0.140 0.000 0.993 77 N HN 0.796 nan 8.380 nan 0.000 0.426 78 E N 1.193 120.860 120.200 -0.888 0.000 2.077 78 E HA -0.192 4.159 4.350 0.002 0.000 0.193 78 E C 1.694 177.857 176.600 -0.727 0.000 0.989 78 E CA 1.059 56.496 56.400 -1.605 0.000 0.800 78 E CB 0.110 28.813 29.700 -1.662 0.000 0.746 78 E HN 0.422 nan 8.360 nan 0.000 0.452 79 Q N 0.022 119.575 119.800 -0.413 0.000 2.079 79 Q HA -0.159 4.182 4.340 0.002 0.000 0.200 79 Q C 2.318 178.242 176.000 -0.127 0.000 0.974 79 Q CA 1.161 56.846 55.803 -0.197 0.000 0.840 79 Q CB -0.156 28.552 28.738 -0.050 0.000 0.898 79 Q HN 0.275 nan 8.270 nan 0.000 0.430 80 L N 0.785 121.955 121.223 -0.088 0.000 2.093 80 L HA -0.059 4.282 4.340 0.002 0.000 0.208 80 L C 2.146 178.998 176.870 -0.030 0.000 1.085 80 L CA 1.814 56.640 54.840 -0.023 0.000 0.755 80 L CB -0.720 41.361 42.059 0.036 0.000 0.904 80 L HN 0.136 nan 8.230 nan 0.000 0.435 81 A N -0.635 122.147 122.820 -0.064 0.000 1.930 81 A HA -0.053 4.268 4.320 0.002 0.000 0.217 81 A C 2.433 180.013 177.584 -0.007 0.000 1.175 81 A CA 1.571 53.620 52.037 0.019 0.000 0.627 81 A CB -0.994 18.056 19.000 0.083 0.000 0.815 81 A HN 0.530 nan 8.150 nan 0.000 0.443 82 A N -0.631 122.142 122.820 -0.079 0.000 1.930 82 A HA 0.054 4.375 4.320 0.002 0.000 0.217 82 A C 2.210 179.774 177.584 -0.034 0.000 1.175 82 A CA 1.671 53.676 52.037 -0.054 0.000 0.627 82 A CB -0.777 18.171 19.000 -0.087 0.000 0.815 82 A HN 0.346 nan 8.150 nan 0.000 0.443 83 V N -0.508 119.373 119.914 -0.055 0.000 2.307 83 V HA -0.192 3.929 4.120 0.002 0.000 0.245 83 V C 2.560 178.612 176.094 -0.070 0.000 1.045 83 V CA 1.905 64.156 62.300 -0.081 0.000 1.024 83 V CB -0.620 31.099 31.823 -0.174 0.000 0.651 83 V HN 0.357 nan 8.190 nan 0.000 0.449 84 V N 0.282 120.175 119.914 -0.036 0.000 2.358 84 V HA -0.213 3.908 4.120 0.002 0.000 0.246 84 V C 2.703 178.816 176.094 0.032 0.000 1.047 84 V CA 1.840 64.142 62.300 0.003 0.000 1.035 84 V CB -1.055 30.806 31.823 0.063 0.000 0.658 84 V HN 0.545 nan 8.190 nan 0.000 0.452 85 A N -0.182 122.665 122.820 0.045 0.000 1.883 85 A HA -0.270 4.052 4.320 0.002 0.000 0.217 85 A C 2.185 179.787 177.584 0.029 0.000 1.186 85 A CA 2.141 54.210 52.037 0.053 0.000 0.624 85 A CB -0.539 18.491 19.000 0.050 0.000 0.822 85 A HN 0.503 nan 8.150 nan 0.000 0.444 86 E N -0.229 119.980 120.200 0.016 0.000 2.077 86 E HA -0.132 4.219 4.350 0.002 0.000 0.193 86 E C 2.261 178.873 176.600 0.020 0.000 0.989 86 E CA 1.978 58.387 56.400 0.015 0.000 0.800 86 E CB -0.485 29.224 29.700 0.015 0.000 0.746 86 E HN 0.747 nan 8.360 nan 0.000 0.452 87 T N -1.943 112.620 114.554 0.014 0.000 3.023 87 T HA -0.039 4.312 4.350 0.002 0.000 0.266 87 T C 1.672 176.389 174.700 0.029 0.000 1.093 87 T CA 0.448 62.559 62.100 0.019 0.000 1.129 87 T CB 0.005 68.873 68.868 0.001 0.000 0.899 87 T HN -0.038 nan 8.240 nan 0.000 0.491 88 Q N 1.694 121.515 119.800 0.036 0.000 2.016 88 Q HA 0.047 4.388 4.340 0.002 0.000 0.200 88 Q C 2.366 178.403 176.000 0.061 0.000 0.978 88 Q CA 1.443 57.290 55.803 0.073 0.000 0.833 88 Q CB -0.296 28.506 28.738 0.106 0.000 0.895 88 Q HN 0.616 nan 8.270 nan 0.000 0.427 89 K N 0.720 121.131 120.400 0.019 0.000 2.152 89 K HA -0.106 4.215 4.320 0.002 0.000 0.206 89 K C 1.480 178.095 176.600 0.024 0.000 1.048 89 K CA 1.061 57.348 56.287 -0.000 0.000 0.933 89 K CB -0.077 32.421 32.500 -0.003 0.000 0.721 89 K HN 0.129 nan 8.250 nan 0.000 0.447 90 N N 0.146 118.865 118.700 0.033 0.000 2.571 90 N HA -0.026 4.715 4.740 0.002 0.000 0.189 90 N C 0.591 176.130 175.510 0.048 0.000 1.154 90 N CA 1.049 54.120 53.050 0.035 0.000 0.907 90 N CB 0.541 39.046 38.487 0.030 0.000 0.977 90 N HN 0.394 nan 8.380 nan 0.000 0.449 91 G N 0.787 109.630 108.800 0.073 0.000 2.212 91 G HA2 -0.266 3.695 3.960 0.002 0.000 0.255 91 G HA3 -0.266 3.695 3.960 0.002 0.000 0.255 91 G C 0.235 175.186 174.900 0.085 0.000 1.062 91 G CA 0.778 45.935 45.100 0.096 0.000 0.815 91 G HN 0.545 nan 8.290 nan 0.000 0.497 92 T N -2.064 112.533 114.554 0.073 0.000 2.940 92 T HA 0.764 5.115 4.350 0.002 0.000 0.288 92 T C 0.261 174.986 174.700 0.040 0.000 1.045 92 T CA -1.103 61.028 62.100 0.051 0.000 1.018 92 T CB 2.033 70.916 68.868 0.025 0.000 1.151 92 T HN 0.550 nan 8.240 nan 0.000 0.529 93 I N 3.295 123.878 120.570 0.023 0.000 2.291 93 I HA 0.249 4.420 4.170 0.002 0.000 0.290 93 I C 0.817 176.918 176.117 -0.027 0.000 1.050 93 I CA -0.703 60.605 61.300 0.013 0.000 1.245 93 I CB 1.127 39.170 38.000 0.073 0.000 1.405 93 I HN 0.834 nan 8.210 nan 0.000 0.478 94 S N 6.002 121.670 115.700 -0.054 0.000 2.548 94 S HA 0.489 4.960 4.470 0.002 0.000 0.277 94 S C -0.357 174.232 174.600 -0.017 0.000 1.315 94 S CA -0.628 57.545 58.200 -0.045 0.000 1.050 94 S CB 1.569 64.737 63.200 -0.054 0.000 0.918 94 S HN 0.337 nan 8.310 nan 0.000 0.497 95 V N 4.085 123.995 119.914 -0.006 0.000 2.380 95 V HA 0.292 4.413 4.120 0.002 0.000 0.286 95 V C -0.476 175.628 176.094 0.015 0.000 1.015 95 V CA -0.777 61.536 62.300 0.023 0.000 0.834 95 V CB 1.584 33.433 31.823 0.044 0.000 1.009 95 V HN 0.869 nan 8.190 nan 0.000 0.428 96 V N 6.618 126.550 119.914 0.029 0.000 2.368 96 V HA 0.334 4.455 4.120 0.002 0.000 0.266 96 V C 0.224 176.344 176.094 0.043 0.000 1.045 96 V CA -0.325 62.002 62.300 0.045 0.000 0.899 96 V CB 1.268 33.141 31.823 0.082 0.000 1.006 96 V HN 0.613 nan 8.190 nan 0.000 0.470 97 L N 5.530 126.779 121.223 0.044 0.000 2.325 97 L HA 0.486 4.828 4.340 0.002 0.000 0.284 97 L C 1.060 177.972 176.870 0.069 0.000 1.089 97 L CA 0.152 55.017 54.840 0.041 0.000 0.836 97 L CB 0.624 42.705 42.059 0.038 0.000 1.184 97 L HN 0.756 nan 8.230 nan 0.000 0.444 98 G N 1.874 110.710 108.800 0.059 0.000 2.502 98 G HA2 0.581 4.542 3.960 0.002 0.000 0.305 98 G HA3 0.581 4.542 3.960 0.002 0.000 0.305 98 G C 0.195 175.159 174.900 0.106 0.000 1.190 98 G CA 0.093 45.247 45.100 0.090 0.000 0.933 98 G HN 0.673 nan 8.290 nan 0.000 0.503 99 G N -0.756 108.133 108.800 0.149 0.000 3.410 99 G HA2 0.457 4.418 3.960 0.002 0.000 0.189 99 G HA3 0.457 4.418 3.960 0.002 0.000 0.189 99 G C -0.293 174.694 174.900 0.145 0.000 1.404 99 G CA 0.249 45.441 45.100 0.152 0.000 0.898 99 G HN 0.814 nan 8.290 nan 0.000 0.650 100 D N -2.416 118.087 120.400 0.171 0.000 2.358 100 D HA 0.142 4.783 4.640 0.002 0.000 0.244 100 D C 0.721 177.205 176.300 0.306 0.000 1.163 100 D CA -0.394 53.734 54.000 0.214 0.000 0.945 100 D CB 0.873 41.762 40.800 0.148 0.000 1.152 100 D HN 0.499 nan 8.370 nan 0.000 0.451 101 H N -0.924 118.304 119.070 0.263 0.000 2.567 101 H HA -0.070 4.487 4.556 0.002 0.000 0.276 101 H C 1.484 176.984 175.328 0.286 0.000 1.016 101 H CA 0.488 56.685 56.048 0.249 0.000 1.186 101 H CB 0.385 30.301 29.762 0.257 0.000 1.351 101 H HN 0.495 nan 8.280 nan 0.000 0.605 102 S N -0.285 115.660 115.700 0.408 0.000 2.474 102 S HA -0.122 4.349 4.470 0.002 0.000 0.235 102 S C 1.838 176.593 174.600 0.259 0.000 0.997 102 S CA 0.451 58.831 58.200 0.300 0.000 0.949 102 S CB -0.075 63.287 63.200 0.270 0.000 0.766 102 S HN 0.307 nan 8.310 nan 0.000 0.517 103 M N 1.561 121.320 119.600 0.263 0.000 2.632 103 M HA 0.263 4.744 4.480 0.002 0.000 0.256 103 M C 2.182 178.626 176.300 0.240 0.000 1.080 103 M CA 0.467 55.874 55.300 0.179 0.000 1.084 103 M CB -1.815 30.877 32.600 0.153 0.000 1.439 103 M HN 0.580 nan 8.290 nan 0.000 0.509 104 A N 0.154 123.175 122.820 0.335 0.000 2.066 104 A HA -0.044 4.277 4.320 0.002 0.000 0.218 104 A C 2.235 179.992 177.584 0.290 0.000 1.157 104 A CA 0.745 52.994 52.037 0.354 0.000 0.670 104 A CB -0.564 18.707 19.000 0.452 0.000 0.804 104 A HN 0.434 nan 8.150 nan 0.000 0.453 105 I N -0.316 120.416 120.570 0.270 0.000 2.127 105 I HA -0.240 3.931 4.170 0.002 0.000 0.241 105 I C 2.709 179.007 176.117 0.302 0.000 1.075 105 I CA 1.437 62.889 61.300 0.254 0.000 1.334 105 I CB -0.579 37.566 38.000 0.242 0.000 1.040 105 I HN 0.396 nan 8.210 nan 0.000 0.405 106 G N -0.721 108.267 108.800 0.312 0.000 2.394 106 G HA2 -0.255 3.706 3.960 0.002 0.000 0.215 106 G HA3 -0.255 3.706 3.960 0.002 0.000 0.215 106 G C 1.754 176.787 174.900 0.222 0.000 1.165 106 G CA 0.891 46.174 45.100 0.305 0.000 0.784 106 G HN 0.387 nan 8.290 nan 0.000 0.535 107 S N 0.343 116.166 115.700 0.206 0.000 2.353 107 S HA -0.103 4.368 4.470 0.002 0.000 0.222 107 S C 2.404 177.134 174.600 0.216 0.000 1.035 107 S CA 1.367 59.700 58.200 0.222 0.000 1.025 107 S CB -0.302 63.067 63.200 0.282 0.000 0.902 107 S HN 0.347 nan 8.310 nan 0.000 0.440 108 I N 0.832 121.466 120.570 0.106 0.000 2.353 108 I HA -0.087 4.084 4.170 0.002 0.000 0.248 108 I C 2.606 178.776 176.117 0.090 0.000 1.119 108 I CA 0.922 62.190 61.300 -0.054 0.000 1.417 108 I CB -0.442 37.476 38.000 -0.137 0.000 1.078 108 I HN 0.289 nan 8.210 nan 0.000 0.421 109 S N 0.873 116.671 115.700 0.164 0.000 2.368 109 S HA -0.133 4.338 4.470 0.002 0.000 0.225 109 S C 2.102 176.823 174.600 0.202 0.000 1.030 109 S CA 1.489 59.809 58.200 0.199 0.000 0.999 109 S CB -0.657 62.742 63.200 0.332 0.000 0.844 109 S HN 0.641 nan 8.310 nan 0.000 0.459 110 G N 0.355 109.281 108.800 0.210 0.000 2.414 110 G HA2 -0.232 3.729 3.960 0.002 0.000 0.215 110 G HA3 -0.232 3.729 3.960 0.002 0.000 0.215 110 G C 1.141 176.171 174.900 0.217 0.000 1.188 110 G CA 0.930 46.137 45.100 0.177 0.000 0.783 110 G HN 0.650 nan 8.290 nan 0.000 0.537 111 H N 0.602 119.750 119.070 0.131 0.000 2.352 111 H HA -0.029 4.529 4.556 0.002 0.000 0.299 111 H C 2.735 178.154 175.328 0.151 0.000 1.097 111 H CA 0.931 57.083 56.048 0.173 0.000 1.311 111 H CB 0.121 30.027 29.762 0.241 0.000 1.377 111 H HN 0.364 nan 8.280 nan 0.000 0.504 112 A N 0.801 123.710 122.820 0.148 0.000 2.066 112 A HA -0.081 4.240 4.320 0.002 0.000 0.218 112 A C 2.345 179.970 177.584 0.069 0.000 1.157 112 A CA 0.725 52.795 52.037 0.054 0.000 0.670 112 A CB -0.260 18.755 19.000 0.025 0.000 0.804 112 A HN 0.422 nan 8.150 nan 0.000 0.453 113 R N -0.788 119.766 120.500 0.091 0.000 2.115 113 R HA -0.051 4.290 4.340 0.002 0.000 0.230 113 R C 1.713 178.026 176.300 0.022 0.000 1.111 113 R CA 1.443 57.581 56.100 0.063 0.000 0.976 113 R CB -0.222 30.125 30.300 0.079 0.000 0.870 113 R HN 0.424 nan 8.270 nan 0.000 0.445 114 V N -0.697 119.220 119.914 0.006 0.000 2.575 114 V HA -0.043 4.078 4.120 0.002 0.000 0.242 114 V C 0.664 176.597 176.094 -0.269 0.000 1.045 114 V CA 0.945 63.161 62.300 -0.139 0.000 1.065 114 V CB -0.059 31.649 31.823 -0.190 0.000 0.717 114 V HN 0.281 nan 8.190 nan 0.000 0.467 115 H N 1.157 120.288 119.070 0.101 0.000 2.360 115 H HA 0.267 4.824 4.556 0.002 0.000 0.233 115 H C -1.731 173.592 175.328 -0.010 0.000 1.473 115 H CA -1.954 54.126 56.048 0.053 0.000 1.352 115 H CB 0.736 30.547 29.762 0.082 0.000 1.493 115 H HN 0.301 nan 8.280 nan 0.000 0.533 116 P HA -0.149 nan 4.420 nan 0.000 0.221 116 P C 0.887 178.201 177.300 0.024 0.000 1.145 116 P CA 1.144 64.265 63.100 0.035 0.000 0.795 116 P CB 0.378 32.094 31.700 0.026 0.000 0.775 117 D N -0.153 120.270 120.400 0.039 0.000 2.325 117 D HA 0.018 4.660 4.640 0.002 0.000 0.225 117 D C 0.886 177.188 176.300 0.003 0.000 1.096 117 D CA -0.319 53.692 54.000 0.018 0.000 0.844 117 D CB -0.928 39.886 40.800 0.024 0.000 0.925 117 D HN 0.121 nan 8.370 nan 0.000 0.513 118 L N 0.490 121.705 121.223 -0.014 0.000 2.476 118 L HA 0.327 4.668 4.340 0.002 0.000 0.264 118 L C 0.322 177.181 176.870 -0.019 0.000 1.224 118 L CA -1.370 53.440 54.840 -0.050 0.000 0.821 118 L CB 0.098 42.039 42.059 -0.196 0.000 1.101 118 L HN 0.195 nan 8.230 nan 0.000 0.488 119 C N -0.336 118.975 119.300 0.019 0.000 2.667 119 C HA 0.945 5.406 4.460 0.002 0.000 0.323 119 C C -0.118 174.942 174.990 0.117 0.000 1.214 119 C CA -0.912 58.141 59.018 0.058 0.000 1.721 119 C CB 1.078 28.861 27.740 0.071 0.000 2.275 119 C HN 0.796 nan 8.230 nan 0.000 0.491 120 V N 2.359 122.354 119.914 0.135 0.000 2.487 120 V HA 0.480 4.601 4.120 0.002 0.000 0.298 120 V C -0.206 176.009 176.094 0.202 0.000 1.028 120 V CA -0.290 62.136 62.300 0.209 0.000 0.860 120 V CB 1.401 33.356 31.823 0.221 0.000 0.991 120 V HN 0.832 nan 8.190 nan 0.000 0.427 121 I N 4.404 125.109 120.570 0.224 0.000 2.339 121 I HA 0.318 4.489 4.170 0.002 0.000 0.290 121 I C -0.783 175.463 176.117 0.214 0.000 0.994 121 I CA -0.232 61.179 61.300 0.186 0.000 1.191 121 I CB 1.287 39.377 38.000 0.150 0.000 1.343 121 I HN 0.657 nan 8.210 nan 0.000 0.458 122 W N 8.277 129.582 121.300 0.007 0.000 2.299 122 W HA 0.447 5.109 4.660 0.003 0.000 0.319 122 W C -1.399 175.162 176.519 0.070 0.000 1.008 122 W CA -0.562 56.819 57.345 0.060 0.000 1.384 122 W CB 1.460 30.922 29.460 0.003 0.000 1.220 122 W HN 0.087 nan 8.180 nan 0.000 0.402 123 V N 6.795 126.625 119.914 -0.141 0.000 2.408 123 V HA 0.283 4.404 4.120 0.002 0.000 0.267 123 V C -0.032 175.971 176.094 -0.152 0.000 1.047 123 V CA 0.336 62.462 62.300 -0.290 0.000 0.937 123 V CB 1.022 32.238 31.823 -1.013 0.000 0.999 123 V HN 0.448 nan 8.190 nan 0.000 0.472 124 D N 3.124 123.580 120.400 0.094 0.000 2.720 124 D HA 0.362 5.003 4.640 0.002 0.000 0.239 124 D C 0.340 176.703 176.300 0.105 0.000 1.218 124 D CA 0.026 54.144 54.000 0.196 0.000 0.748 124 D CB 2.228 43.345 40.800 0.528 0.000 1.387 124 D HN 0.420 nan 8.370 nan 0.000 0.438 125 A N 1.617 124.422 122.820 -0.025 0.000 2.119 125 A HA 0.100 4.421 4.320 0.002 0.000 0.216 125 A C 0.309 177.632 177.584 -0.435 0.000 1.152 125 A CA 1.100 52.973 52.037 -0.274 0.000 0.708 125 A CB -0.331 18.402 19.000 -0.445 0.000 0.805 125 A HN 0.541 nan 8.150 nan 0.000 0.460 126 H N -2.431 116.684 119.070 0.075 0.000 2.621 126 H HA 0.418 4.975 4.556 0.002 0.000 0.360 126 H C 1.192 176.490 175.328 -0.051 0.000 1.163 126 H CA 0.081 56.128 56.048 -0.001 0.000 1.194 126 H CB 1.335 31.107 29.762 0.016 0.000 1.649 126 H HN 0.117 nan 8.280 nan 0.000 0.532 127 T N -2.621 111.842 114.554 -0.151 0.000 3.067 127 T HA -0.031 4.320 4.350 0.002 0.000 0.257 127 T C 0.173 174.705 174.700 -0.280 0.000 1.105 127 T CA 0.288 62.086 62.100 -0.505 0.000 1.104 127 T CB -0.242 68.219 68.868 -0.678 0.000 0.925 127 T HN 0.672 nan 8.240 nan 0.000 0.498 128 D N 0.365 120.698 120.400 -0.111 0.000 2.733 128 D HA -0.158 4.483 4.640 0.002 0.000 0.232 128 D C 0.175 176.370 176.300 -0.174 0.000 1.161 128 D CA 0.383 54.318 54.000 -0.108 0.000 0.653 128 D CB -1.619 39.167 40.800 -0.023 0.000 1.052 128 D HN 0.567 nan 8.370 nan 0.000 0.424 129 I N -0.859 119.614 120.570 -0.161 0.000 3.927 129 I HA 0.003 4.174 4.170 0.002 0.000 0.332 129 I C 0.414 176.457 176.117 -0.123 0.000 1.485 129 I CA -0.286 60.928 61.300 -0.143 0.000 1.131 129 I CB 0.158 38.086 38.000 -0.120 0.000 1.092 129 I HN -0.102 nan 8.210 nan 0.000 0.410 130 N N 1.804 120.437 118.700 -0.111 0.000 2.453 130 N HA 0.092 4.833 4.740 0.002 0.000 0.253 130 N C 0.192 175.589 175.510 -0.189 0.000 1.252 130 N CA 0.465 53.449 53.050 -0.110 0.000 0.917 130 N CB 1.022 39.463 38.487 -0.077 0.000 1.117 130 N HN 0.240 nan 8.380 nan 0.000 0.442 131 T N -1.644 112.765 114.554 -0.241 0.000 2.923 131 T HA 0.419 4.770 4.350 0.002 0.000 0.281 131 T C -2.017 172.473 174.700 -0.352 0.000 0.995 131 T CA -1.738 60.059 62.100 -0.506 0.000 0.985 131 T CB 1.648 70.231 68.868 -0.474 0.000 1.114 131 T HN 0.133 nan 8.240 nan 0.000 0.548 132 P HA 0.122 nan 4.420 nan 0.000 0.236 132 P C 0.907 178.176 177.300 -0.051 0.000 1.172 132 P CA 0.677 63.700 63.100 -0.127 0.000 0.759 132 P CB -0.061 31.629 31.700 -0.016 0.000 0.843 133 L N -2.060 119.119 121.223 -0.074 0.000 2.445 133 L HA 0.030 4.371 4.340 0.002 0.000 0.207 133 L C 2.371 179.213 176.870 -0.048 0.000 1.053 133 L CA 1.421 56.239 54.840 -0.037 0.000 0.841 133 L CB -1.352 40.705 42.059 -0.003 0.000 1.074 133 L HN 0.004 nan 8.230 nan 0.000 0.479 134 T N -1.313 113.204 114.554 -0.062 0.000 2.904 134 T HA 0.092 4.443 4.350 0.002 0.000 0.267 134 T C 1.006 175.678 174.700 -0.048 0.000 1.059 134 T CA 0.460 62.527 62.100 -0.055 0.000 1.137 134 T CB -0.301 68.535 68.868 -0.053 0.000 0.879 134 T HN 0.173 nan 8.240 nan 0.000 0.467 135 A N 1.978 124.768 122.820 -0.050 0.000 2.404 135 A HA 0.553 4.874 4.320 0.002 0.000 0.273 135 A C 1.597 179.170 177.584 -0.019 0.000 1.144 135 A CA -0.023 51.996 52.037 -0.031 0.000 0.806 135 A CB 0.308 19.294 19.000 -0.024 0.000 1.080 135 A HN 0.524 nan 8.150 nan 0.000 0.509 136 S N 1.818 117.509 115.700 -0.015 0.000 2.458 136 S HA -0.125 4.346 4.470 0.002 0.000 0.223 136 S C 1.920 176.521 174.600 0.001 0.000 1.019 136 S CA 1.009 59.202 58.200 -0.011 0.000 0.937 136 S CB -0.583 62.609 63.200 -0.013 0.000 0.788 136 S HN 1.326 nan 8.310 nan 0.000 0.511 137 S N 1.748 117.454 115.700 0.010 0.000 2.399 137 S HA 0.190 4.661 4.470 0.002 0.000 0.231 137 S C 1.911 176.531 174.600 0.032 0.000 1.022 137 S CA 1.063 59.277 58.200 0.024 0.000 0.983 137 S CB -1.461 61.764 63.200 0.041 0.000 0.803 137 S HN 1.649 nan 8.310 nan 0.000 0.480 138 G N 1.597 110.418 108.800 0.035 0.000 2.179 138 G HA2 -0.227 3.734 3.960 0.002 0.000 0.257 138 G HA3 -0.227 3.734 3.960 0.002 0.000 0.257 138 G C -0.322 174.619 174.900 0.068 0.000 1.010 138 G CA 0.166 45.295 45.100 0.049 0.000 0.736 138 G HN 0.591 nan 8.290 nan 0.000 0.513 139 N N 0.226 118.980 118.700 0.090 0.000 2.426 139 N HA 0.406 5.147 4.740 0.002 0.000 0.257 139 N C 1.652 177.282 175.510 0.200 0.000 1.002 139 N CA -0.511 52.611 53.050 0.119 0.000 0.942 139 N CB 1.308 39.883 38.487 0.147 0.000 1.112 139 N HN 0.146 nan 8.380 nan 0.000 0.499 140 L N 1.485 122.793 121.223 0.141 0.000 2.261 140 L HA -0.200 4.141 4.340 0.002 0.000 0.216 140 L C 1.970 178.966 176.870 0.211 0.000 1.114 140 L CA 1.185 56.099 54.840 0.124 0.000 0.777 140 L CB -0.506 41.596 42.059 0.072 0.000 0.910 140 L HN 0.708 nan 8.230 nan 0.000 0.440 141 H N -2.291 116.828 119.070 0.083 0.000 2.546 141 H HA 0.027 4.584 4.556 0.002 0.000 0.277 141 H C 1.736 177.130 175.328 0.110 0.000 1.004 141 H CA 0.482 56.609 56.048 0.132 0.000 1.231 141 H CB -0.063 29.787 29.762 0.147 0.000 1.382 141 H HN 0.210 nan 8.280 nan 0.000 0.580 142 G N 0.102 108.949 108.800 0.079 0.000 3.434 142 G HA2 0.092 4.053 3.960 0.002 0.000 0.258 142 G HA3 0.092 4.053 3.960 0.002 0.000 0.258 142 G C 0.551 175.439 174.900 -0.019 0.000 1.128 142 G CA -0.299 44.745 45.100 -0.093 0.000 0.792 142 G HN 0.492 nan 8.290 nan 0.000 0.539 143 Q N -0.443 119.383 119.800 0.044 0.000 2.073 143 Q HA 0.078 4.419 4.340 0.002 0.000 0.215 143 Q C -1.315 174.770 176.000 0.141 0.000 0.776 143 Q CA -0.688 55.151 55.803 0.060 0.000 1.008 143 Q CB 1.229 30.050 28.738 0.140 0.000 1.196 143 Q HN 0.263 nan 8.270 nan 0.000 0.458 144 P HA -0.204 nan 4.420 nan 0.000 0.215 144 P C 1.406 178.753 177.300 0.078 0.000 1.163 144 P CA 1.343 64.520 63.100 0.128 0.000 0.894 144 P CB 0.113 31.936 31.700 0.205 0.000 0.791 145 V N 0.542 120.369 119.914 -0.145 0.000 2.490 145 V HA -0.215 3.906 4.120 0.002 0.000 0.250 145 V C 2.922 178.967 176.094 -0.081 0.000 1.061 145 V CA 2.021 64.190 62.300 -0.218 0.000 1.064 145 V CB -1.826 29.728 31.823 -0.449 0.000 0.670 145 V HN 0.134 nan 8.190 nan 0.000 0.461 146 A N -0.385 122.392 122.820 -0.071 0.000 1.933 146 A HA -0.149 4.172 4.320 0.002 0.000 0.218 146 A C 1.964 179.487 177.584 -0.102 0.000 1.175 146 A CA 1.616 53.569 52.037 -0.140 0.000 0.628 146 A CB -0.661 18.136 19.000 -0.339 0.000 0.814 146 A HN 0.484 nan 8.150 nan 0.000 0.444 147 F N -0.494 119.398 119.950 -0.097 0.000 2.502 147 F HA 0.075 4.603 4.527 0.002 0.000 0.298 147 F C 1.816 177.623 175.800 0.012 0.000 1.111 147 F CA 0.857 58.855 58.000 -0.002 0.000 1.445 147 F CB -0.073 38.863 39.000 -0.107 0.000 1.081 147 F HN 0.099 nan 8.300 nan 0.000 0.558 148 L N -1.299 120.008 121.223 0.141 0.000 2.357 148 L HA 0.128 4.469 4.340 0.002 0.000 0.211 148 L C 0.684 177.569 176.870 0.025 0.000 1.075 148 L CA 0.014 54.898 54.840 0.073 0.000 0.830 148 L CB 0.000 42.100 42.059 0.068 0.000 0.996 148 L HN -0.101 nan 8.230 nan 0.000 0.467 149 L N 1.043 122.271 121.223 0.008 0.000 2.455 149 L HA -0.016 4.325 4.340 0.002 0.000 0.272 149 L C 1.312 178.177 176.870 -0.009 0.000 1.174 149 L CA 0.237 55.071 54.840 -0.009 0.000 0.869 149 L CB 0.950 42.996 42.059 -0.021 0.000 1.130 149 L HN 0.143 nan 8.230 nan 0.000 0.474 150 K N 1.999 122.389 120.400 -0.018 0.000 2.097 150 K HA -0.167 4.154 4.320 0.002 0.000 0.205 150 K C 1.445 178.025 176.600 -0.033 0.000 1.050 150 K CA 1.250 57.520 56.287 -0.028 0.000 0.938 150 K CB 0.157 32.642 32.500 -0.025 0.000 0.718 150 K HN 0.541 nan 8.250 nan 0.000 0.442 151 E N 0.862 121.047 120.200 -0.025 0.000 2.204 151 E HA -0.082 4.269 4.350 0.002 0.000 0.194 151 E C 1.423 178.010 176.600 -0.022 0.000 0.989 151 E CA 0.734 57.119 56.400 -0.025 0.000 0.824 151 E CB 0.025 29.712 29.700 -0.022 0.000 0.756 151 E HN 0.208 nan 8.360 nan 0.000 0.477 152 L N 0.373 121.593 121.223 -0.005 0.000 2.592 152 L HA 0.104 4.445 4.340 0.002 0.000 0.227 152 L C 0.829 177.669 176.870 -0.050 0.000 1.127 152 L CA -0.177 54.682 54.840 0.032 0.000 0.884 152 L CB 0.026 42.152 42.059 0.112 0.000 1.065 152 L HN -0.052 nan 8.230 nan 0.000 0.457 153 K N 0.983 121.316 120.400 -0.111 0.000 2.430 153 K HA 0.124 4.446 4.320 0.002 0.000 0.280 153 K C 1.108 177.536 176.600 -0.286 0.000 1.063 153 K CA 0.943 57.092 56.287 -0.230 0.000 1.071 153 K CB 0.175 32.588 32.500 -0.145 0.000 0.899 153 K HN 0.231 nan 8.250 nan 0.000 0.473 154 G N 3.939 112.445 108.800 -0.490 0.000 2.176 154 G HA2 -0.229 3.732 3.960 0.002 0.000 0.253 154 G HA3 -0.229 3.732 3.960 0.002 0.000 0.253 154 G C 0.662 175.375 174.900 -0.311 0.000 0.979 154 G CA 0.137 45.010 45.100 -0.378 0.000 0.641 154 G HN 0.638 nan 8.290 nan 0.000 0.530 155 K N -0.284 119.937 120.400 -0.299 0.000 2.459 155 K HA 0.277 4.598 4.320 0.002 0.000 0.193 155 K C 0.607 177.234 176.600 0.046 0.000 1.030 155 K CA 0.819 57.068 56.287 -0.063 0.000 1.026 155 K CB -0.214 32.324 32.500 0.063 0.000 0.809 155 K HN 0.774 nan 8.250 nan 0.000 0.504 156 F N -0.686 119.203 119.950 -0.101 0.000 2.613 156 F HA 0.557 5.085 4.527 0.002 0.000 0.310 156 F C -2.902 172.867 175.800 -0.051 0.000 1.085 156 F CA -3.519 54.429 58.000 -0.086 0.000 0.945 156 F CB 0.020 38.930 39.000 -0.149 0.000 1.298 156 F HN -0.300 nan 8.300 nan 0.000 0.455 157 P HA 0.064 nan 4.420 nan 0.000 0.268 157 P C -0.777 176.607 177.300 0.139 0.000 1.208 157 P CA -0.073 63.124 63.100 0.162 0.000 0.777 157 P CB 0.513 32.409 31.700 0.326 0.000 0.875 158 D N 0.538 120.956 120.400 0.031 0.000 2.493 158 D HA 0.044 4.685 4.640 0.002 0.000 0.240 158 D C -0.206 175.985 176.300 -0.181 0.000 1.142 158 D CA 0.396 54.367 54.000 -0.049 0.000 0.872 158 D CB 0.416 41.187 40.800 -0.049 0.000 1.173 158 D HN -0.035 nan 8.370 nan 0.000 0.467 159 V N 5.150 124.990 119.914 -0.124 0.000 2.370 159 V HA 0.192 4.314 4.120 0.002 0.000 0.279 159 V C -2.039 173.997 176.094 -0.098 0.000 1.029 159 V CA -1.811 60.280 62.300 -0.349 0.000 0.870 159 V CB 1.494 33.345 31.823 0.047 0.000 0.984 159 V HN 0.363 nan 8.190 nan 0.000 0.451 160 P HA 0.138 nan 4.420 nan 0.000 0.258 160 P C 0.978 178.355 177.300 0.128 0.000 1.172 160 P CA 1.584 64.646 63.100 -0.064 0.000 0.762 160 P CB 0.277 31.929 31.700 -0.079 0.000 0.764 161 G N 2.070 110.929 108.800 0.098 0.000 2.195 161 G HA2 -0.275 3.686 3.960 0.002 0.000 0.224 161 G HA3 -0.275 3.686 3.960 0.002 0.000 0.224 161 G C 0.330 175.191 174.900 -0.065 0.000 0.990 161 G CA -0.437 44.664 45.100 0.002 0.000 0.639 161 G HN 0.443 nan 8.290 nan 0.000 0.514 162 F N 1.953 121.960 119.950 0.094 0.000 2.735 162 F HA 0.336 4.863 4.527 0.002 0.000 0.304 162 F C 1.996 177.656 175.800 -0.233 0.000 1.119 162 F CA 0.477 58.422 58.000 -0.091 0.000 1.280 162 F CB 0.799 39.807 39.000 0.013 0.000 0.994 162 F HN 0.222 nan 8.300 nan 0.000 0.520 163 S N -0.062 115.683 115.700 0.076 0.000 2.515 163 S HA -0.136 4.335 4.470 0.002 0.000 0.231 163 S C 1.733 176.353 174.600 0.034 0.000 0.987 163 S CA 0.366 58.591 58.200 0.042 0.000 0.936 163 S CB -0.707 62.540 63.200 0.079 0.000 0.766 163 S HN 0.673 nan 8.310 nan 0.000 0.528 164 W N 1.689 123.024 121.300 0.058 0.000 2.658 164 W HA 0.339 5.000 4.660 0.002 0.000 0.263 164 W C -0.233 176.328 176.519 0.070 0.000 1.274 164 W CA -0.455 56.914 57.345 0.040 0.000 1.343 164 W CB -1.010 28.453 29.460 0.005 0.000 1.106 164 W HN -0.033 nan 8.180 nan 0.000 0.615 165 V N 3.232 122.619 119.914 -0.878 0.000 2.655 165 V HA 0.094 4.215 4.120 0.002 0.000 0.300 165 V C 0.269 176.222 176.094 -0.235 0.000 1.044 165 V CA 0.873 62.721 62.300 -0.754 0.000 1.095 165 V CB 0.802 32.196 31.823 -0.716 0.000 0.952 165 V HN -0.007 nan 8.190 nan 0.000 0.485 166 T N 6.803 121.288 114.554 -0.116 0.000 2.934 166 T HA 0.322 4.673 4.350 0.002 0.000 0.328 166 T C -2.511 172.173 174.700 -0.027 0.000 1.068 166 T CA -1.073 61.001 62.100 -0.042 0.000 1.018 166 T CB 1.295 70.168 68.868 0.009 0.000 1.009 166 T HN 0.468 nan 8.240 nan 0.000 0.471 167 P HA -0.035 nan 4.420 nan 0.000 0.245 167 P C 0.896 178.192 177.300 -0.007 0.000 1.123 167 P CA 0.081 63.171 63.100 -0.017 0.000 0.853 167 P CB -0.248 31.431 31.700 -0.036 0.000 0.786 168 C N 3.059 122.363 119.300 0.006 0.000 2.912 168 C HA 0.391 4.852 4.460 0.002 0.000 0.274 168 C C 0.918 175.909 174.990 0.001 0.000 1.248 168 C CA -0.562 58.462 59.018 0.009 0.000 1.694 168 C CB -1.388 26.367 27.740 0.025 0.000 2.024 168 C HN 0.524 nan 8.230 nan 0.000 0.605 169 I N -0.762 119.806 120.570 -0.003 0.000 2.466 169 I HA 0.575 4.746 4.170 0.002 0.000 0.289 169 I C -0.274 175.835 176.117 -0.014 0.000 1.026 169 I CA -0.307 60.988 61.300 -0.009 0.000 1.078 169 I CB 1.681 39.676 38.000 -0.009 0.000 1.249 169 I HN -0.024 nan 8.210 nan 0.000 0.429 170 S N 3.984 119.676 115.700 -0.014 0.000 2.580 170 S HA 0.492 4.964 4.470 0.002 0.000 0.274 170 S C 1.432 176.025 174.600 -0.013 0.000 1.329 170 S CA 0.161 58.352 58.200 -0.015 0.000 1.036 170 S CB 1.468 64.658 63.200 -0.017 0.000 0.919 170 S HN 0.908 nan 8.310 nan 0.000 0.515 171 A N 3.935 126.749 122.820 -0.011 0.000 2.139 171 A HA -0.125 4.197 4.320 0.002 0.000 0.221 171 A C 1.888 179.489 177.584 0.027 0.000 1.159 171 A CA 1.934 53.969 52.037 -0.004 0.000 0.662 171 A CB -0.577 18.420 19.000 -0.005 0.000 0.796 171 A HN 0.923 nan 8.150 nan 0.000 0.463 172 K N -1.121 119.295 120.400 0.027 0.000 2.404 172 K HA 0.054 4.375 4.320 0.002 0.000 0.194 172 K C -0.414 176.207 176.600 0.036 0.000 1.023 172 K CA 0.700 57.023 56.287 0.059 0.000 1.094 172 K CB 0.194 32.694 32.500 0.001 0.000 0.841 172 K HN 0.195 nan 8.250 nan 0.000 0.523 173 D N 1.289 121.703 120.400 0.023 0.000 2.463 173 D HA 0.157 4.798 4.640 0.002 0.000 0.224 173 D C -0.373 175.959 176.300 0.054 0.000 1.174 173 D CA 0.026 54.039 54.000 0.022 0.000 0.829 173 D CB 0.526 41.325 40.800 -0.001 0.000 0.993 173 D HN 0.315 nan 8.370 nan 0.000 0.497 174 I N 0.437 121.042 120.570 0.058 0.000 2.545 174 I HA 0.307 4.478 4.170 0.002 0.000 0.292 174 I C -1.549 174.563 176.117 -0.008 0.000 1.040 174 I CA -0.794 60.498 61.300 -0.014 0.000 1.068 174 I CB 2.295 40.196 38.000 -0.166 0.000 1.251 174 I HN -0.397 nan 8.210 nan 0.000 0.424 175 V N 7.646 127.560 119.914 0.000 0.000 2.483 175 V HA 0.396 4.517 4.120 0.002 0.000 0.297 175 V C -1.063 175.068 176.094 0.061 0.000 1.027 175 V CA -0.468 61.867 62.300 0.058 0.000 0.855 175 V CB 1.622 33.567 31.823 0.205 0.000 0.995 175 V HN 0.514 nan 8.190 nan 0.000 0.424 176 Y N 4.942 125.362 120.300 0.201 0.000 2.320 176 Y HA 0.672 5.223 4.550 0.002 0.000 0.324 176 Y C 0.329 176.387 175.900 0.263 0.000 1.190 176 Y CA -0.795 57.444 58.100 0.230 0.000 1.215 176 Y CB 1.332 39.891 38.460 0.165 0.000 1.221 176 Y HN 0.403 nan 8.280 nan 0.000 0.486 177 I N 1.476 122.282 120.570 0.393 0.000 2.571 177 I HA 0.417 4.589 4.170 0.002 0.000 0.286 177 I C 0.342 176.553 176.117 0.157 0.000 1.134 177 I CA -0.355 61.098 61.300 0.255 0.000 1.052 177 I CB 2.015 40.080 38.000 0.110 0.000 1.237 177 I HN 0.788 nan 8.210 nan 0.000 0.435 178 G N 5.136 114.019 108.800 0.139 0.000 2.211 178 G HA2 -0.162 3.799 3.960 0.002 0.000 0.201 178 G HA3 -0.162 3.799 3.960 0.002 0.000 0.201 178 G C 0.153 175.073 174.900 0.033 0.000 0.997 178 G CA -0.720 44.423 45.100 0.071 0.000 0.652 178 G HN 0.448 nan 8.290 nan 0.000 0.500 179 L N 0.632 121.874 121.223 0.030 0.000 2.543 179 L HA 0.317 4.658 4.340 0.002 0.000 0.285 179 L C 1.717 178.544 176.870 -0.071 0.000 1.236 179 L CA 1.431 56.228 54.840 -0.071 0.000 0.871 179 L CB 0.270 42.239 42.059 -0.151 0.000 1.121 179 L HN 0.613 nan 8.230 nan 0.000 0.501 180 R N 0.176 120.605 120.500 -0.118 0.000 2.320 180 R HA 0.095 4.436 4.340 0.002 0.000 0.218 180 R C -0.624 175.614 176.300 -0.103 0.000 0.694 180 R CA -0.302 55.745 56.100 -0.089 0.000 0.936 180 R CB 0.130 30.393 30.300 -0.061 0.000 1.574 180 R HN 0.547 nan 8.270 nan 0.000 0.463 181 D N 1.526 121.841 120.400 -0.142 0.000 2.735 181 D HA 0.228 4.870 4.640 0.002 0.000 0.291 181 D C -1.220 175.081 176.300 0.002 0.000 1.205 181 D CA -0.224 53.736 54.000 -0.066 0.000 0.777 181 D CB 1.483 42.231 40.800 -0.087 0.000 1.234 181 D HN 0.073 nan 8.370 nan 0.000 0.520 182 V N 1.912 121.796 119.914 -0.050 0.000 2.394 182 V HA 0.361 4.482 4.120 0.002 0.000 0.282 182 V C 0.473 176.548 176.094 -0.033 0.000 1.031 182 V CA -0.904 61.362 62.300 -0.056 0.000 0.881 182 V CB 1.584 33.341 31.823 -0.110 0.000 0.982 182 V HN 0.242 nan 8.190 nan 0.000 0.451 183 D N 5.784 126.172 120.400 -0.019 0.000 2.357 183 D HA 0.178 4.819 4.640 0.002 0.000 0.242 183 D C -1.425 174.872 176.300 -0.005 0.000 1.153 183 D CA -1.549 52.441 54.000 -0.016 0.000 0.918 183 D CB 1.040 41.829 40.800 -0.018 0.000 1.181 183 D HN 0.234 nan 8.370 nan 0.000 0.435 184 P HA -0.154 nan 4.420 nan 0.000 0.215 184 P C 1.402 178.741 177.300 0.065 0.000 1.163 184 P CA 1.785 64.891 63.100 0.009 0.000 0.894 184 P CB 0.107 31.796 31.700 -0.018 0.000 0.791 185 G N -0.542 108.274 108.800 0.027 0.000 2.432 185 G HA2 -0.247 3.714 3.960 0.002 0.000 0.219 185 G HA3 -0.247 3.714 3.960 0.002 0.000 0.219 185 G C 1.448 176.404 174.900 0.093 0.000 1.135 185 G CA 0.658 45.786 45.100 0.046 0.000 0.767 185 G HN 0.306 nan 8.290 nan 0.000 0.550 186 E N -0.580 119.642 120.200 0.036 0.000 2.047 186 E HA -0.135 4.216 4.350 0.002 0.000 0.191 186 E C 2.176 178.770 176.600 -0.009 0.000 0.987 186 E CA 0.630 57.022 56.400 -0.013 0.000 0.799 186 E CB -0.315 29.345 29.700 -0.067 0.000 0.752 186 E HN 0.522 nan 8.360 nan 0.000 0.449 187 H N -0.195 118.831 119.070 -0.075 0.000 2.456 187 H HA -0.185 4.372 4.556 0.002 0.000 0.296 187 H C 1.897 177.203 175.328 -0.036 0.000 1.079 187 H CA 1.448 57.435 56.048 -0.103 0.000 1.322 187 H CB 0.011 29.718 29.762 -0.091 0.000 1.388 187 H HN 0.251 nan 8.280 nan 0.000 0.538 188 Y N 0.935 121.228 120.300 -0.011 0.000 2.163 188 Y HA -0.133 4.418 4.550 0.002 0.000 0.288 188 Y C 2.562 178.412 175.900 -0.083 0.000 1.136 188 Y CA 1.598 59.677 58.100 -0.035 0.000 1.147 188 Y CB -0.494 37.966 38.460 0.001 0.000 0.987 188 Y HN 0.079 nan 8.280 nan 0.000 0.509 189 I N 0.767 121.318 120.570 -0.031 0.000 2.113 189 I HA -0.323 3.848 4.170 0.002 0.000 0.238 189 I C 2.538 178.554 176.117 -0.168 0.000 1.070 189 I CA 2.083 63.323 61.300 -0.100 0.000 1.332 189 I CB -0.695 37.305 38.000 -0.000 0.000 1.044 189 I HN 0.393 nan 8.210 nan 0.000 0.402 190 I N -0.999 119.479 120.570 -0.154 0.000 2.264 190 I HA -0.259 3.912 4.170 0.002 0.000 0.248 190 I C 2.441 178.462 176.117 -0.159 0.000 1.111 190 I CA 1.576 62.800 61.300 -0.127 0.000 1.382 190 I CB -0.553 37.344 38.000 -0.172 0.000 1.060 190 I HN 0.108 nan 8.210 nan 0.000 0.418 191 K N 1.441 121.664 120.400 -0.295 0.000 2.031 191 K HA -0.081 4.240 4.320 0.002 0.000 0.205 191 K C 2.407 178.855 176.600 -0.252 0.000 1.049 191 K CA 2.255 58.370 56.287 -0.286 0.000 0.939 191 K CB -0.859 31.397 32.500 -0.406 0.000 0.717 191 K HN 0.651 nan 8.250 nan 0.000 0.438 192 T N -0.551 113.779 114.554 -0.373 0.000 2.904 192 T HA -0.064 4.287 4.350 0.002 0.000 0.267 192 T C 1.796 176.376 174.700 -0.200 0.000 1.059 192 T CA 0.632 62.524 62.100 -0.347 0.000 1.137 192 T CB -0.108 68.406 68.868 -0.590 0.000 0.879 192 T HN -0.085 nan 8.240 nan 0.000 0.467 193 L N 1.185 122.310 121.223 -0.164 0.000 2.558 193 L HA 0.448 4.789 4.340 0.002 0.000 0.225 193 L C 1.959 178.797 176.870 -0.053 0.000 1.128 193 L CA 0.856 55.642 54.840 -0.088 0.000 0.868 193 L CB -0.766 41.255 42.059 -0.064 0.000 1.006 193 L HN 0.631 nan 8.230 nan 0.000 0.454 194 G N 0.139 108.903 108.800 -0.061 0.000 2.176 194 G HA2 -0.297 3.664 3.960 0.002 0.000 0.252 194 G HA3 -0.297 3.664 3.960 0.002 0.000 0.252 194 G C 0.467 175.365 174.900 -0.003 0.000 1.024 194 G CA 0.172 45.251 45.100 -0.035 0.000 0.755 194 G HN 0.306 nan 8.290 nan 0.000 0.507 195 I N 0.015 120.601 120.570 0.026 0.000 2.618 195 I HA 0.159 4.330 4.170 0.002 0.000 0.284 195 I C 0.901 177.045 176.117 0.045 0.000 1.146 195 I CA -0.338 61.005 61.300 0.071 0.000 1.425 195 I CB 0.788 38.870 38.000 0.137 0.000 1.383 195 I HN -0.031 nan 8.210 nan 0.000 0.562 196 K N 7.678 128.023 120.400 -0.092 0.000 2.339 196 K HA 0.241 4.562 4.320 0.002 0.000 0.286 196 K C -1.153 175.313 176.600 -0.224 0.000 1.050 196 K CA 0.093 56.133 56.287 -0.413 0.000 0.956 196 K CB 0.220 32.174 32.500 -0.911 0.000 0.990 196 K HN 0.402 nan 8.250 nan 0.000 0.475 197 Y N 1.309 121.384 120.300 -0.375 0.000 2.562 197 Y HA 0.634 5.185 4.550 0.002 0.000 0.345 197 Y C -1.327 174.265 175.900 -0.514 0.000 1.045 197 Y CA -1.622 56.350 58.100 -0.214 0.000 1.028 197 Y CB 1.038 39.483 38.460 -0.025 0.000 1.297 197 Y HN 0.292 nan 8.280 nan 0.000 0.463 198 F N 2.385 122.448 119.950 0.189 0.000 2.564 198 F HA 0.469 4.998 4.527 0.003 0.000 0.368 198 F C 0.479 176.378 175.800 0.166 0.000 1.127 198 F CA -0.744 57.312 58.000 0.093 0.000 1.170 198 F CB 1.253 40.258 39.000 0.007 0.000 1.397 198 F HN 0.728 nan 8.300 nan 0.000 0.493 199 S N 1.918 117.824 115.700 0.344 0.000 2.606 199 S HA 0.104 4.575 4.470 0.002 0.000 0.257 199 S C 1.476 176.164 174.600 0.147 0.000 1.327 199 S CA -0.695 57.623 58.200 0.196 0.000 0.984 199 S CB 0.693 63.976 63.200 0.139 0.000 0.941 199 S HN 0.495 nan 8.310 nan 0.000 0.576 200 M N 0.805 120.454 119.600 0.082 0.000 2.358 200 M HA -0.055 4.426 4.480 0.002 0.000 0.264 200 M C 2.119 178.458 176.300 0.065 0.000 1.064 200 M CA 1.307 56.646 55.300 0.064 0.000 1.093 200 M CB -2.277 30.346 32.600 0.037 0.000 1.401 200 M HN 0.843 nan 8.290 nan 0.000 0.440 201 T N 0.093 114.690 114.554 0.072 0.000 2.737 201 T HA -0.120 4.231 4.350 0.002 0.000 0.265 201 T C 1.697 176.443 174.700 0.077 0.000 1.038 201 T CA 1.356 63.494 62.100 0.064 0.000 1.144 201 T CB -0.056 68.850 68.868 0.065 0.000 0.866 201 T HN 0.292 nan 8.240 nan 0.000 0.434 202 E N 0.624 120.893 120.200 0.114 0.000 2.204 202 E HA -0.031 4.320 4.350 0.002 0.000 0.194 202 E C 2.232 178.904 176.600 0.120 0.000 0.989 202 E CA 0.341 56.822 56.400 0.134 0.000 0.824 202 E CB -0.460 29.365 29.700 0.208 0.000 0.756 202 E HN 0.241 nan 8.360 nan 0.000 0.477 203 V N 1.490 121.466 119.914 0.103 0.000 2.307 203 V HA -0.245 3.876 4.120 0.002 0.000 0.245 203 V C 1.458 177.561 176.094 0.016 0.000 1.045 203 V CA 1.978 64.303 62.300 0.042 0.000 1.024 203 V CB -0.442 31.403 31.823 0.036 0.000 0.651 203 V HN 0.237 nan 8.190 nan 0.000 0.449 204 D N -0.104 120.312 120.400 0.027 0.000 2.144 204 D HA -0.181 4.460 4.640 0.002 0.000 0.199 204 D C 2.105 178.411 176.300 0.010 0.000 0.984 204 D CA 1.418 55.428 54.000 0.016 0.000 0.834 204 D CB -0.159 40.654 40.800 0.022 0.000 0.955 204 D HN 0.454 nan 8.370 nan 0.000 0.465 205 K N 0.513 120.925 120.400 0.021 0.000 2.007 205 K HA -0.045 4.276 4.320 0.002 0.000 0.206 205 K C 2.204 178.807 176.600 0.006 0.000 1.047 205 K CA 0.701 56.997 56.287 0.016 0.000 0.937 205 K CB -0.028 32.489 32.500 0.027 0.000 0.718 205 K HN 0.086 nan 8.250 nan 0.000 0.438 206 L N -0.153 121.075 121.223 0.008 0.000 2.162 206 L HA 0.176 4.517 4.340 0.002 0.000 0.205 206 L C 0.881 177.719 176.870 -0.053 0.000 1.086 206 L CA 0.380 55.213 54.840 -0.013 0.000 0.778 206 L CB -0.376 41.684 42.059 0.001 0.000 0.928 206 L HN 0.517 nan 8.230 nan 0.000 0.446 207 G N 0.121 108.882 108.800 -0.066 0.000 2.785 207 G HA2 -0.210 3.751 3.960 0.002 0.000 0.686 207 G HA3 -0.210 3.751 3.960 0.002 0.000 0.686 207 G C 0.011 174.811 174.900 -0.168 0.000 1.155 207 G CA -0.281 44.753 45.100 -0.109 0.000 0.760 207 G HN 0.009 nan 8.290 nan 0.000 0.624 208 I N 2.220 122.660 120.570 -0.216 0.000 2.423 208 I HA 0.014 4.186 4.170 0.002 0.000 0.254 208 I C 2.538 178.455 176.117 -0.333 0.000 1.151 208 I CA 3.144 64.288 61.300 -0.260 0.000 1.421 208 I CB -0.514 37.331 38.000 -0.258 0.000 1.079 208 I HN 0.930 nan 8.210 nan 0.000 0.431 209 G N -0.175 108.356 108.800 -0.447 0.000 2.421 209 G HA2 -0.327 3.635 3.960 0.002 0.000 0.216 209 G HA3 -0.327 3.635 3.960 0.002 0.000 0.216 209 G C 1.726 176.558 174.900 -0.113 0.000 1.171 209 G CA 0.965 45.873 45.100 -0.321 0.000 0.775 209 G HN 0.310 nan 8.290 nan 0.000 0.543 210 K N 0.388 120.707 120.400 -0.134 0.000 2.217 210 K HA 0.099 4.420 4.320 0.002 0.000 0.202 210 K C 2.408 178.891 176.600 -0.195 0.000 1.051 210 K CA 0.676 56.901 56.287 -0.103 0.000 0.952 210 K CB -0.551 31.909 32.500 -0.067 0.000 0.736 210 K HN 0.176 nan 8.250 nan 0.000 0.453 211 V N 0.720 120.447 119.914 -0.313 0.000 2.407 211 V HA -0.238 3.883 4.120 0.002 0.000 0.248 211 V C 2.200 177.864 176.094 -0.716 0.000 1.055 211 V CA 1.521 63.413 62.300 -0.681 0.000 1.049 211 V CB -0.420 31.026 31.823 -0.630 0.000 0.662 211 V HN 0.312 nan 8.190 nan 0.000 0.455 212 M N -0.649 118.694 119.600 -0.429 0.000 2.156 212 M HA -0.094 4.387 4.480 0.002 0.000 0.264 212 M C 2.120 178.131 176.300 -0.482 0.000 1.067 212 M CA 1.343 56.311 55.300 -0.554 0.000 1.131 212 M CB -1.309 31.117 32.600 -0.289 0.000 1.368 212 M HN 0.406 nan 8.290 nan 0.000 0.416 213 E N 0.088 120.192 120.200 -0.160 0.000 2.085 213 E HA -0.217 4.134 4.350 0.002 0.000 0.194 213 E C 1.970 178.575 176.600 0.009 0.000 0.994 213 E CA 1.298 57.701 56.400 0.006 0.000 0.801 213 E CB -0.121 29.599 29.700 0.032 0.000 0.743 213 E HN 0.589 nan 8.360 nan 0.000 0.453 214 E N -0.149 120.015 120.200 -0.060 0.000 2.152 214 E HA -0.095 4.256 4.350 0.002 0.000 0.192 214 E C 2.090 178.772 176.600 0.136 0.000 0.983 214 E CA 0.960 57.404 56.400 0.074 0.000 0.818 214 E CB 0.076 29.872 29.700 0.161 0.000 0.758 214 E HN 0.156 nan 8.360 nan 0.000 0.467 215 T N 0.773 115.262 114.554 -0.108 0.000 2.708 215 T HA -0.120 4.231 4.350 0.002 0.000 0.266 215 T C 1.405 176.194 174.700 0.149 0.000 1.037 215 T CA 1.055 63.147 62.100 -0.014 0.000 1.146 215 T CB -0.186 68.460 68.868 -0.369 0.000 0.865 215 T HN 0.071 nan 8.240 nan 0.000 0.435 216 F N 1.397 121.408 119.950 0.101 0.000 2.163 216 F HA 0.084 4.612 4.527 0.001 0.000 0.297 216 F C 2.890 178.745 175.800 0.090 0.000 1.094 216 F CA 0.159 58.208 58.000 0.080 0.000 1.290 216 F CB -1.309 37.712 39.000 0.035 0.000 1.017 216 F HN 0.057 nan 8.300 nan 0.000 0.483 217 S N -0.928 114.942 115.700 0.283 0.000 2.383 217 S HA -0.252 4.220 4.470 0.002 0.000 0.229 217 S C 1.973 176.685 174.600 0.187 0.000 1.030 217 S CA 1.189 59.504 58.200 0.193 0.000 1.002 217 S CB -0.624 62.670 63.200 0.157 0.000 0.829 217 S HN 0.475 nan 8.310 nan 0.000 0.467 218 Y N 1.535 121.902 120.300 0.112 0.000 2.200 218 Y HA 0.005 4.556 4.550 0.002 0.000 0.290 218 Y C 1.734 177.684 175.900 0.083 0.000 1.137 218 Y CA 1.411 59.563 58.100 0.087 0.000 1.163 218 Y CB -0.160 38.358 38.460 0.098 0.000 0.988 218 Y HN 0.167 nan 8.280 nan 0.000 0.518 219 L N -0.872 120.433 121.223 0.138 0.000 2.298 219 L HA 0.011 4.352 4.340 0.002 0.000 0.209 219 L C 1.364 178.248 176.870 0.024 0.000 1.084 219 L CA 0.511 55.377 54.840 0.042 0.000 0.816 219 L CB -0.011 42.169 42.059 0.201 0.000 0.967 219 L HN 0.185 nan 8.230 nan 0.000 0.460 220 L N -1.495 119.773 121.223 0.074 0.000 2.858 220 L HA 0.301 4.643 4.340 0.002 0.000 0.251 220 L C 2.168 179.046 176.870 0.014 0.000 1.149 220 L CA 0.013 54.870 54.840 0.028 0.000 0.955 220 L CB -0.150 41.919 42.059 0.016 0.000 1.289 220 L HN 0.099 nan 8.230 nan 0.000 0.542 221 G N 1.143 109.956 108.800 0.022 0.000 2.639 221 G HA2 -0.264 3.697 3.960 0.002 0.000 0.216 221 G HA3 -0.264 3.697 3.960 0.002 0.000 0.216 221 G C 1.606 176.502 174.900 -0.006 0.000 1.267 221 G CA 0.794 45.904 45.100 0.016 0.000 0.801 221 G HN 0.220 nan 8.290 nan 0.000 0.592 222 R N -0.226 120.259 120.500 -0.025 0.000 2.096 222 R HA 0.010 4.351 4.340 0.002 0.000 0.229 222 R C 0.346 176.633 176.300 -0.022 0.000 1.134 222 R CA 1.268 57.353 56.100 -0.026 0.000 0.917 222 R CB -0.176 30.101 30.300 -0.039 0.000 0.832 222 R HN 0.195 nan 8.270 nan 0.000 0.430 223 K N 0.627 121.011 120.400 -0.027 0.000 2.443 223 K HA 0.332 4.653 4.320 0.002 0.000 0.251 223 K C -0.756 175.829 176.600 -0.025 0.000 0.972 223 K CA -0.826 55.447 56.287 -0.023 0.000 0.833 223 K CB 1.816 34.303 32.500 -0.021 0.000 1.317 223 K HN -0.144 nan 8.250 nan 0.000 0.441 224 K N 2.547 122.931 120.400 -0.027 0.000 2.118 224 K HA 0.401 4.722 4.320 0.002 0.000 0.267 224 K C 0.465 177.048 176.600 -0.028 0.000 0.991 224 K CA -0.479 55.787 56.287 -0.035 0.000 0.916 224 K CB 1.372 33.844 32.500 -0.047 0.000 1.041 224 K HN 0.702 nan 8.250 nan 0.000 0.455 225 R N 0.528 121.011 120.500 -0.030 0.000 2.766 225 R HA 0.493 4.834 4.340 0.002 0.000 0.270 225 R C -3.121 173.159 176.300 -0.033 0.000 1.035 225 R CA -2.037 54.049 56.100 -0.024 0.000 0.911 225 R CB -0.325 29.968 30.300 -0.011 0.000 1.243 225 R HN 0.211 nan 8.270 nan 0.000 0.460 226 P HA 0.233 nan 4.420 nan 0.000 0.268 226 P C -0.513 176.798 177.300 0.018 0.000 1.205 226 P CA 0.013 63.084 63.100 -0.049 0.000 0.771 226 P CB 0.424 32.045 31.700 -0.131 0.000 0.858 227 I N 2.574 123.184 120.570 0.066 0.000 2.377 227 I HA 0.278 4.449 4.170 0.002 0.000 0.293 227 I C 0.195 176.438 176.117 0.210 0.000 0.987 227 I CA -0.543 60.826 61.300 0.116 0.000 1.185 227 I CB 1.120 39.170 38.000 0.083 0.000 1.341 227 I HN 0.425 nan 8.210 nan 0.000 0.455 228 H N 6.530 125.694 119.070 0.157 0.000 2.685 228 H HA 0.458 5.015 4.556 0.003 0.000 0.307 228 H C -1.365 174.060 175.328 0.162 0.000 1.017 228 H CA -0.738 55.447 56.048 0.228 0.000 1.237 228 H CB 1.287 31.194 29.762 0.242 0.000 1.409 228 H HN 0.447 nan 8.280 nan 0.000 0.488 229 L N 4.755 125.928 121.223 -0.085 0.000 2.255 229 L HA 0.390 4.731 4.340 0.002 0.000 0.289 229 L C -0.577 176.257 176.870 -0.060 0.000 1.046 229 L CA 0.038 54.879 54.840 0.002 0.000 0.816 229 L CB 1.135 43.202 42.059 0.013 0.000 1.197 229 L HN 0.555 nan 8.230 nan 0.000 0.427 230 S N 5.271 120.977 115.700 0.010 0.000 2.404 230 S HA 0.444 4.915 4.470 0.002 0.000 0.309 230 S C -0.789 173.656 174.600 -0.258 0.000 1.076 230 S CA -0.405 57.730 58.200 -0.109 0.000 1.095 230 S CB -0.158 62.873 63.200 -0.282 0.000 0.972 230 S HN 0.445 nan 8.310 nan 0.000 0.484 231 F N 4.607 124.401 119.950 -0.260 0.000 2.385 231 F HA 0.364 4.893 4.527 0.003 0.000 0.360 231 F C 0.208 175.833 175.800 -0.291 0.000 1.122 231 F CA -1.191 56.674 58.000 -0.225 0.000 1.090 231 F CB 0.914 39.825 39.000 -0.148 0.000 1.150 231 F HN 0.454 nan 8.300 nan 0.000 0.472 232 D N 4.692 125.089 120.400 -0.004 0.000 2.274 232 D HA 0.137 4.778 4.640 0.002 0.000 0.239 232 D C 1.197 177.657 176.300 0.267 0.000 1.104 232 D CA -0.183 53.831 54.000 0.024 0.000 0.840 232 D CB 1.810 42.687 40.800 0.128 0.000 1.100 232 D HN 0.434 nan 8.370 nan 0.000 0.477 233 V N 1.909 121.958 119.914 0.226 0.000 2.720 233 V HA -0.203 3.918 4.120 0.002 0.000 0.256 233 V C 1.399 177.629 176.094 0.227 0.000 1.082 233 V CA 1.869 64.311 62.300 0.238 0.000 1.101 233 V CB -0.855 31.043 31.823 0.125 0.000 0.693 233 V HN 0.565 nan 8.190 nan 0.000 0.479 234 D N 1.278 121.800 120.400 0.203 0.000 2.378 234 D HA 0.067 4.708 4.640 0.002 0.000 0.227 234 D C 1.924 178.318 176.300 0.157 0.000 1.012 234 D CA 0.969 55.082 54.000 0.189 0.000 0.905 234 D CB -0.417 40.521 40.800 0.230 0.000 0.895 234 D HN 0.429 nan 8.370 nan 0.000 0.532 235 G N 0.154 109.056 108.800 0.170 0.000 2.408 235 G HA2 -0.010 3.951 3.960 0.002 0.000 0.217 235 G HA3 -0.010 3.951 3.960 0.002 0.000 0.217 235 G C 0.819 175.799 174.900 0.134 0.000 1.150 235 G CA 0.097 45.258 45.100 0.102 0.000 0.776 235 G HN 0.283 nan 8.290 nan 0.000 0.542 236 L N 0.439 121.792 121.223 0.217 0.000 2.456 236 L HA 0.243 4.584 4.340 0.002 0.000 0.257 236 L C 0.293 177.307 176.870 0.240 0.000 1.162 236 L CA -0.803 54.174 54.840 0.229 0.000 0.808 236 L CB 0.822 43.038 42.059 0.260 0.000 1.136 236 L HN 0.124 nan 8.230 nan 0.000 0.466 237 D N 1.439 122.029 120.400 0.316 0.000 2.443 237 D HA 0.023 4.665 4.640 0.002 0.000 0.239 237 D C -1.787 174.635 176.300 0.204 0.000 1.136 237 D CA -1.241 52.916 54.000 0.261 0.000 0.879 237 D CB 1.884 42.869 40.800 0.308 0.000 1.195 237 D HN 0.220 nan 8.370 nan 0.000 0.443 238 P HA -0.151 nan 4.420 nan 0.000 0.219 238 P C 1.477 178.761 177.300 -0.027 0.000 1.144 238 P CA 0.425 63.555 63.100 0.051 0.000 0.806 238 P CB 0.307 32.026 31.700 0.032 0.000 0.771 239 V N -2.097 117.727 119.914 -0.150 0.000 2.490 239 V HA -0.206 3.915 4.120 0.002 0.000 0.250 239 V C 1.682 177.495 176.094 -0.469 0.000 1.061 239 V CA 1.824 63.892 62.300 -0.386 0.000 1.064 239 V CB -0.869 30.565 31.823 -0.648 0.000 0.670 239 V HN 0.026 nan 8.190 nan 0.000 0.461 240 F N -0.054 119.931 119.950 0.058 0.000 2.500 240 F HA 0.126 4.653 4.527 0.001 0.000 0.285 240 F C 1.532 177.378 175.800 0.077 0.000 1.088 240 F CA 0.937 58.982 58.000 0.075 0.000 1.432 240 F CB -0.265 38.819 39.000 0.140 0.000 1.131 240 F HN 0.166 nan 8.300 nan 0.000 0.582 241 T N -2.462 112.238 114.554 0.244 0.000 3.514 241 T HA 0.319 4.670 4.350 0.002 0.000 0.259 241 T C -2.307 172.462 174.700 0.115 0.000 1.466 241 T CA -1.702 60.500 62.100 0.169 0.000 1.562 241 T CB 0.690 69.669 68.868 0.185 0.000 0.924 241 T HN -0.169 nan 8.240 nan 0.000 0.678 242 P HA 0.033 nan 4.420 nan 0.000 0.215 242 P C 0.874 178.208 177.300 0.057 0.000 1.153 242 P CA 0.711 63.842 63.100 0.051 0.000 0.853 242 P CB -0.103 31.611 31.700 0.023 0.000 0.788 243 A N 0.233 123.087 122.820 0.056 0.000 3.026 243 A HA 0.349 4.671 4.320 0.002 0.000 0.272 243 A C 0.027 177.651 177.584 0.066 0.000 1.782 243 A CA 0.454 52.522 52.037 0.053 0.000 1.451 243 A CB -1.403 17.623 19.000 0.043 0.000 1.081 243 A HN 0.168 nan 8.150 nan 0.000 0.611 244 T N -1.565 113.035 114.554 0.077 0.000 2.864 244 T HA 0.539 4.890 4.350 0.002 0.000 0.299 244 T C 1.280 176.038 174.700 0.096 0.000 1.166 244 T CA -0.083 62.074 62.100 0.095 0.000 1.007 244 T CB 1.589 70.530 68.868 0.122 0.000 1.219 244 T HN 0.347 nan 8.240 nan 0.000 0.506 245 G N 0.553 109.420 108.800 0.112 0.000 2.403 245 G HA2 0.120 4.082 3.960 0.002 0.000 0.216 245 G HA3 0.120 4.082 3.960 0.002 0.000 0.216 245 G C 0.427 175.397 174.900 0.117 0.000 1.154 245 G CA 0.441 45.605 45.100 0.107 0.000 0.784 245 G HN 0.732 nan 8.290 nan 0.000 0.538 246 T N 2.604 117.246 114.554 0.147 0.000 3.401 246 T HA 0.398 4.749 4.350 0.002 0.000 0.341 246 T C -2.828 172.002 174.700 0.217 0.000 1.674 246 T CA -1.035 61.160 62.100 0.159 0.000 1.600 246 T CB 2.125 71.052 68.868 0.099 0.000 0.974 246 T HN 0.089 nan 8.240 nan 0.000 0.672 247 P HA 0.433 nan 4.420 nan 0.000 0.275 247 P C -0.804 176.559 177.300 0.105 0.000 1.227 247 P CA -0.352 62.823 63.100 0.125 0.000 0.781 247 P CB 1.407 33.161 31.700 0.091 0.000 0.906 248 V N 3.701 123.661 119.914 0.078 0.000 2.577 248 V HA 0.174 4.296 4.120 0.002 0.000 0.303 248 V C 0.728 176.843 176.094 0.034 0.000 1.042 248 V CA -1.014 61.312 62.300 0.042 0.000 0.872 248 V CB 1.908 33.727 31.823 -0.008 0.000 0.998 248 V HN 0.523 nan 8.190 nan 0.000 0.423 249 V N 1.811 121.742 119.914 0.029 0.000 3.139 249 V HA 0.663 4.784 4.120 0.002 0.000 0.307 249 V C 1.242 177.353 176.094 0.029 0.000 1.095 249 V CA 0.706 63.022 62.300 0.028 0.000 1.160 249 V CB 0.340 32.175 31.823 0.019 0.000 1.003 249 V HN 2.001 nan 8.190 nan 0.000 0.489 250 G N 1.594 110.418 108.800 0.041 0.000 2.160 250 G HA2 -0.024 3.937 3.960 0.002 0.000 0.244 250 G HA3 -0.024 3.937 3.960 0.002 0.000 0.244 250 G C 0.475 175.410 174.900 0.059 0.000 1.022 250 G CA 0.203 45.331 45.100 0.045 0.000 0.741 250 G HN 1.818 nan 8.290 nan 0.000 0.508 251 G N -1.166 107.685 108.800 0.086 0.000 2.563 251 G HA2 0.625 4.586 3.960 0.002 0.000 0.283 251 G HA3 0.625 4.586 3.960 0.002 0.000 0.283 251 G C 0.554 175.529 174.900 0.125 0.000 1.309 251 G CA -0.959 44.202 45.100 0.101 0.000 1.022 251 G HN 0.674 nan 8.290 nan 0.000 0.501 252 L N 0.629 121.920 121.223 0.113 0.000 2.456 252 L HA 0.225 4.566 4.340 0.002 0.000 0.272 252 L C 1.340 178.266 176.870 0.093 0.000 1.189 252 L CA -0.375 54.516 54.840 0.086 0.000 0.846 252 L CB 0.956 43.055 42.059 0.067 0.000 1.111 252 L HN 0.647 nan 8.230 nan 0.000 0.475 253 S N 1.524 117.232 115.700 0.012 0.000 2.645 253 S HA 0.063 4.535 4.470 0.002 0.000 0.266 253 S C 0.832 175.177 174.600 -0.425 0.000 1.258 253 S CA -0.458 57.638 58.200 -0.173 0.000 0.990 253 S CB 0.622 63.788 63.200 -0.057 0.000 0.967 253 S HN 0.575 nan 8.310 nan 0.000 0.556 254 Y N 1.697 121.288 120.300 -1.182 0.000 2.165 254 Y HA -0.126 4.424 4.550 0.000 0.000 0.286 254 Y C 2.529 178.233 175.900 -0.327 0.000 1.155 254 Y CA 1.880 59.519 58.100 -0.768 0.000 1.164 254 Y CB -0.238 37.703 38.460 -0.864 0.000 0.978 254 Y HN 0.707 nan 8.280 nan 0.000 0.513 255 R N 0.181 120.594 120.500 -0.145 0.000 2.073 255 R HA -0.165 4.176 4.340 0.002 0.000 0.234 255 R C 2.195 178.457 176.300 -0.063 0.000 1.134 255 R CA 1.988 58.048 56.100 -0.066 0.000 0.952 255 R CB -0.334 29.973 30.300 0.011 0.000 0.850 255 R HN 0.480 nan 8.270 nan 0.000 0.433 256 E N -0.459 119.705 120.200 -0.061 0.000 2.153 256 E HA -0.128 4.223 4.350 0.002 0.000 0.194 256 E C 2.054 178.668 176.600 0.023 0.000 0.988 256 E CA 1.023 57.418 56.400 -0.009 0.000 0.811 256 E CB -0.156 29.528 29.700 -0.027 0.000 0.746 256 E HN 0.499 nan 8.360 nan 0.000 0.466 257 G N 1.342 110.118 108.800 -0.040 0.000 2.421 257 G HA2 -0.230 3.731 3.960 0.002 0.000 0.216 257 G HA3 -0.230 3.731 3.960 0.002 0.000 0.216 257 G C 1.576 176.452 174.900 -0.039 0.000 1.171 257 G CA 0.399 45.515 45.100 0.026 0.000 0.775 257 G HN 0.089 nan 8.290 nan 0.000 0.543 258 L N -1.114 119.996 121.223 -0.188 0.000 2.093 258 L HA -0.043 4.299 4.340 0.002 0.000 0.208 258 L C 2.565 179.400 176.870 -0.058 0.000 1.085 258 L CA 1.009 55.736 54.840 -0.189 0.000 0.755 258 L CB -0.394 41.497 42.059 -0.279 0.000 0.904 258 L HN 0.289 nan 8.230 nan 0.000 0.435 259 Y N 0.647 120.895 120.300 -0.087 0.000 2.181 259 Y HA -0.276 4.275 4.550 0.001 0.000 0.288 259 Y C 2.382 178.272 175.900 -0.016 0.000 1.146 259 Y CA 1.501 59.576 58.100 -0.042 0.000 1.164 259 Y CB -0.088 38.343 38.460 -0.048 0.000 0.982 259 Y HN 0.022 nan 8.280 nan 0.000 0.515 260 I N -0.430 120.193 120.570 0.090 0.000 2.127 260 I HA -0.389 3.782 4.170 0.002 0.000 0.241 260 I C 2.515 178.644 176.117 0.021 0.000 1.075 260 I CA 2.206 63.537 61.300 0.051 0.000 1.334 260 I CB -0.763 37.286 38.000 0.081 0.000 1.040 260 I HN 0.381 nan 8.210 nan 0.000 0.405 261 T N -1.952 112.611 114.554 0.016 0.000 2.821 261 T HA -0.150 4.201 4.350 0.002 0.000 0.267 261 T C 1.620 176.296 174.700 -0.039 0.000 1.046 261 T CA 1.175 63.264 62.100 -0.019 0.000 1.139 261 T CB -0.493 68.325 68.868 -0.084 0.000 0.871 261 T HN 0.394 nan 8.240 nan 0.000 0.454 262 E N 0.941 121.088 120.200 -0.088 0.000 2.051 262 E HA -0.142 4.209 4.350 0.002 0.000 0.192 262 E C 2.559 179.135 176.600 -0.041 0.000 0.991 262 E CA 1.183 57.542 56.400 -0.069 0.000 0.799 262 E CB -0.082 29.530 29.700 -0.146 0.000 0.748 262 E HN 0.473 nan 8.360 nan 0.000 0.449 263 E N 0.653 120.764 120.200 -0.147 0.000 2.077 263 E HA -0.161 4.190 4.350 0.002 0.000 0.193 263 E C 2.170 178.843 176.600 0.121 0.000 0.989 263 E CA 0.785 57.174 56.400 -0.019 0.000 0.800 263 E CB -0.173 29.536 29.700 0.015 0.000 0.746 263 E HN 0.364 nan 8.360 nan 0.000 0.452 264 I N 0.387 121.061 120.570 0.173 0.000 2.226 264 I HA -0.296 3.876 4.170 0.002 0.000 0.245 264 I C 2.481 178.590 176.117 -0.014 0.000 1.100 264 I CA 1.081 62.453 61.300 0.119 0.000 1.374 264 I CB -0.408 37.665 38.000 0.121 0.000 1.057 264 I HN 0.076 nan 8.210 nan 0.000 0.413 265 Y N 2.441 122.682 120.300 -0.097 0.000 2.097 265 Y HA -0.319 4.233 4.550 0.003 0.000 0.282 265 Y C 2.414 178.275 175.900 -0.066 0.000 1.152 265 Y CA 1.681 59.728 58.100 -0.089 0.000 1.136 265 Y CB -0.491 37.922 38.460 -0.078 0.000 0.975 265 Y HN -0.028 nan 8.280 nan 0.000 0.498 266 K N -0.496 119.734 120.400 -0.284 0.000 2.160 266 K HA -0.197 4.124 4.320 0.002 0.000 0.206 266 K C 2.040 178.426 176.600 -0.357 0.000 1.047 266 K CA 2.049 58.118 56.287 -0.363 0.000 0.930 266 K CB -0.517 31.895 32.500 -0.147 0.000 0.720 266 K HN 0.639 nan 8.250 nan 0.000 0.450 267 T N -2.553 111.790 114.554 -0.351 0.000 2.962 267 T HA -0.034 4.317 4.350 0.002 0.000 0.270 267 T C 1.632 176.167 174.700 -0.275 0.000 1.088 267 T CA 0.903 62.784 62.100 -0.366 0.000 1.127 267 T CB -0.444 68.128 68.868 -0.493 0.000 0.883 267 T HN 0.379 nan 8.240 nan 0.000 0.493 268 G N 1.103 109.733 108.800 -0.283 0.000 2.168 268 G HA2 -0.243 3.718 3.960 0.002 0.000 0.257 268 G HA3 -0.243 3.718 3.960 0.002 0.000 0.257 268 G C 0.550 175.388 174.900 -0.104 0.000 0.997 268 G CA 0.593 45.573 45.100 -0.200 0.000 0.708 268 G HN 0.609 nan 8.290 nan 0.000 0.520 269 L N -0.810 120.346 121.223 -0.112 0.000 2.766 269 L HA 0.415 4.757 4.340 0.002 0.000 0.242 269 L C 1.236 178.093 176.870 -0.021 0.000 1.136 269 L CA -0.661 54.137 54.840 -0.070 0.000 0.933 269 L CB 0.285 42.284 42.059 -0.099 0.000 1.241 269 L HN 0.249 nan 8.230 nan 0.000 0.522 270 L N -0.067 121.150 121.223 -0.009 0.000 2.628 270 L HA -0.084 4.257 4.340 0.002 0.000 0.274 270 L C 1.088 177.995 176.870 0.062 0.000 1.209 270 L CA 0.970 55.821 54.840 0.017 0.000 0.930 270 L CB 0.920 42.960 42.059 -0.031 0.000 1.183 270 L HN -0.011 nan 8.230 nan 0.000 0.492 271 S N 2.362 118.118 115.700 0.093 0.000 2.670 271 S HA 0.464 4.935 4.470 0.002 0.000 0.241 271 S C 0.375 174.941 174.600 -0.056 0.000 1.077 271 S CA 0.302 58.556 58.200 0.091 0.000 0.899 271 S CB 0.172 63.501 63.200 0.216 0.000 0.835 271 S HN 0.873 nan 8.310 nan 0.000 0.481 272 G N 1.205 110.017 108.800 0.021 0.000 2.662 272 G HA2 0.647 4.608 3.960 0.002 0.000 0.302 272 G HA3 0.647 4.608 3.960 0.002 0.000 0.302 272 G C -1.970 172.716 174.900 -0.356 0.000 1.389 272 G CA -0.397 44.586 45.100 -0.196 0.000 0.998 272 G HN 0.318 nan 8.290 nan 0.000 0.502 273 L N 1.651 122.720 121.223 -0.257 0.000 2.401 273 L HA 0.600 4.941 4.340 0.002 0.000 0.266 273 L C -1.507 175.293 176.870 -0.116 0.000 0.991 273 L CA -0.919 53.801 54.840 -0.199 0.000 0.818 273 L CB 2.566 44.585 42.059 -0.067 0.000 1.321 273 L HN 0.398 nan 8.230 nan 0.000 0.413 274 D N 5.349 125.701 120.400 -0.079 0.000 2.649 274 D HA 0.455 5.096 4.640 0.002 0.000 0.249 274 D C -0.662 175.625 176.300 -0.021 0.000 1.112 274 D CA -0.184 53.812 54.000 -0.007 0.000 0.850 274 D CB 2.926 43.756 40.800 0.050 0.000 1.399 274 D HN 0.205 nan 8.370 nan 0.000 0.503 275 I N 3.390 123.942 120.570 -0.031 0.000 2.464 275 I HA 0.290 4.461 4.170 0.002 0.000 0.277 275 I C -0.164 175.922 176.117 -0.052 0.000 1.040 275 I CA -0.409 60.860 61.300 -0.052 0.000 1.153 275 I CB 0.512 38.471 38.000 -0.069 0.000 1.274 275 I HN 0.177 nan 8.210 nan 0.000 0.469 276 M N 4.288 123.826 119.600 -0.104 0.000 2.761 276 M HA 0.520 5.001 4.480 0.002 0.000 0.305 276 M C 0.653 176.930 176.300 -0.038 0.000 1.235 276 M CA -0.450 54.788 55.300 -0.104 0.000 0.850 276 M CB 1.392 33.826 32.600 -0.276 0.000 1.744 276 M HN 0.314 nan 8.290 nan 0.000 0.480 277 E N -1.104 119.112 120.200 0.027 0.000 3.628 277 E HA -0.112 4.239 4.350 0.002 0.000 0.309 277 E C -0.789 175.857 176.600 0.076 0.000 0.839 277 E CA 0.314 56.764 56.400 0.083 0.000 1.123 277 E CB -2.127 27.645 29.700 0.120 0.000 1.568 277 E HN 0.536 nan 8.360 nan 0.000 0.440 278 V N 2.364 122.311 119.914 0.055 0.000 2.421 278 V HA 0.098 4.219 4.120 0.002 0.000 0.271 278 V C 0.795 176.920 176.094 0.051 0.000 1.031 278 V CA 0.088 62.419 62.300 0.050 0.000 1.032 278 V CB 0.812 32.656 31.823 0.034 0.000 1.009 278 V HN 0.138 nan 8.190 nan 0.000 0.477 279 N N 8.318 127.049 118.700 0.052 0.000 2.696 279 N HA 0.311 5.052 4.740 0.002 0.000 0.246 279 N C -1.464 174.068 175.510 0.036 0.000 1.057 279 N CA -1.917 51.159 53.050 0.043 0.000 0.867 279 N CB 2.400 40.914 38.487 0.044 0.000 1.141 279 N HN 0.250 nan 8.380 nan 0.000 0.517 280 P HA -0.155 nan 4.420 nan 0.000 0.218 280 P C 1.189 178.502 177.300 0.022 0.000 1.148 280 P CA 1.466 64.582 63.100 0.026 0.000 0.822 280 P CB 0.019 31.733 31.700 0.023 0.000 0.784 281 T N -1.971 112.595 114.554 0.020 0.000 2.915 281 T HA -0.068 4.283 4.350 0.002 0.000 0.269 281 T C 1.685 176.395 174.700 0.017 0.000 1.071 281 T CA 0.702 62.812 62.100 0.015 0.000 1.132 281 T CB -1.218 67.657 68.868 0.012 0.000 0.878 281 T HN 0.084 nan 8.240 nan 0.000 0.479 282 L N 1.610 122.846 121.223 0.022 0.000 2.715 282 L HA 0.371 4.712 4.340 0.002 0.000 0.238 282 L C 1.226 178.111 176.870 0.024 0.000 1.212 282 L CA -0.564 54.290 54.840 0.024 0.000 1.017 282 L CB -0.678 41.401 42.059 0.033 0.000 1.269 282 L HN 0.330 nan 8.230 nan 0.000 0.452 283 G N 0.117 108.929 108.800 0.020 0.000 2.338 283 G HA2 0.129 4.090 3.960 0.002 0.000 0.298 283 G HA3 0.129 4.090 3.960 0.002 0.000 0.298 283 G C 0.682 175.589 174.900 0.012 0.000 1.140 283 G CA -0.429 44.682 45.100 0.017 0.000 0.860 283 G HN 0.117 nan 8.290 nan 0.000 0.470 284 K N 0.755 121.161 120.400 0.009 0.000 2.288 284 K HA -0.021 4.300 4.320 0.002 0.000 0.201 284 K C 0.888 177.490 176.600 0.003 0.000 1.048 284 K CA 1.395 57.685 56.287 0.005 0.000 0.956 284 K CB 0.070 32.572 32.500 0.003 0.000 0.746 284 K HN 0.650 nan 8.250 nan 0.000 0.461 285 T N -4.376 110.180 114.554 0.002 0.000 2.843 285 T HA 0.317 4.668 4.350 0.002 0.000 0.302 285 T C -2.558 172.144 174.700 0.003 0.000 1.232 285 T CA -1.584 60.516 62.100 0.000 0.000 1.009 285 T CB 1.845 70.711 68.868 -0.004 0.000 1.254 285 T HN -0.289 nan 8.240 nan 0.000 0.504 286 P HA -0.025 nan 4.420 nan 0.000 0.217 286 P C 1.402 178.704 177.300 0.004 0.000 1.151 286 P CA 1.202 64.305 63.100 0.004 0.000 0.828 286 P CB 0.056 31.758 31.700 0.003 0.000 0.788 287 E N 0.930 121.130 120.200 0.000 0.000 2.153 287 E HA -0.225 4.126 4.350 0.002 0.000 0.194 287 E C 1.652 178.253 176.600 0.001 0.000 0.988 287 E CA 1.521 57.920 56.400 -0.002 0.000 0.811 287 E CB -1.220 28.475 29.700 -0.008 0.000 0.746 287 E HN 0.275 nan 8.360 nan 0.000 0.466 288 E N 0.249 120.450 120.200 0.001 0.000 2.153 288 E HA -0.116 4.235 4.350 0.002 0.000 0.194 288 E C 2.074 178.685 176.600 0.018 0.000 0.988 288 E CA 1.292 57.695 56.400 0.005 0.000 0.811 288 E CB 0.074 29.776 29.700 0.004 0.000 0.746 288 E HN 0.242 nan 8.360 nan 0.000 0.466 289 V N 0.985 120.910 119.914 0.018 0.000 2.407 289 V HA -0.185 3.936 4.120 0.002 0.000 0.245 289 V C 2.290 178.398 176.094 0.024 0.000 1.041 289 V CA 1.842 64.156 62.300 0.023 0.000 1.040 289 V CB -0.545 31.289 31.823 0.019 0.000 0.671 289 V HN 0.283 nan 8.190 nan 0.000 0.455 290 T N -0.117 114.448 114.554 0.018 0.000 2.635 290 T HA -0.263 4.088 4.350 0.002 0.000 0.267 290 T C 2.080 176.795 174.700 0.026 0.000 1.040 290 T CA 1.813 63.924 62.100 0.017 0.000 1.156 290 T CB -0.272 68.601 68.868 0.009 0.000 0.863 290 T HN 0.369 nan 8.240 nan 0.000 0.430 291 R N 0.332 120.847 120.500 0.026 0.000 2.083 291 R HA -0.101 4.240 4.340 0.002 0.000 0.237 291 R C 2.845 179.193 176.300 0.080 0.000 1.137 291 R CA 1.825 57.951 56.100 0.044 0.000 0.951 291 R CB -0.812 29.509 30.300 0.034 0.000 0.851 291 R HN 0.361 nan 8.270 nan 0.000 0.434 292 T N 0.689 115.286 114.554 0.071 0.000 2.622 292 T HA -0.144 4.207 4.350 0.002 0.000 0.266 292 T C 1.976 176.712 174.700 0.061 0.000 1.047 292 T CA 1.600 63.748 62.100 0.079 0.000 1.159 292 T CB -0.317 68.589 68.868 0.063 0.000 0.863 292 T HN -0.002 nan 8.240 nan 0.000 0.422 293 V N 2.247 122.187 119.914 0.043 0.000 2.261 293 V HA -0.223 3.898 4.120 0.002 0.000 0.246 293 V C 2.319 178.432 176.094 0.032 0.000 1.047 293 V CA 1.756 64.073 62.300 0.028 0.000 1.015 293 V CB -0.734 31.102 31.823 0.023 0.000 0.642 293 V HN 0.560 nan 8.190 nan 0.000 0.446 294 N N -0.588 118.140 118.700 0.046 0.000 2.149 294 N HA -0.179 4.562 4.740 0.002 0.000 0.188 294 N C 1.808 177.382 175.510 0.106 0.000 1.019 294 N CA 1.753 54.838 53.050 0.059 0.000 0.857 294 N CB -0.193 38.323 38.487 0.049 0.000 0.997 294 N HN 0.444 nan 8.380 nan 0.000 0.426 295 T N 0.821 115.463 114.554 0.147 0.000 2.746 295 T HA -0.085 4.266 4.350 0.002 0.000 0.267 295 T C 2.062 176.772 174.700 0.016 0.000 1.039 295 T CA 1.173 63.408 62.100 0.225 0.000 1.142 295 T CB -0.221 68.809 68.868 0.269 0.000 0.866 295 T HN 0.324 nan 8.240 nan 0.000 0.444 296 A N 0.866 123.668 122.820 -0.031 0.000 1.902 296 A HA -0.049 4.272 4.320 0.002 0.000 0.217 296 A C 2.568 180.078 177.584 -0.124 0.000 1.181 296 A CA 1.390 53.349 52.037 -0.130 0.000 0.623 296 A CB -1.003 17.948 19.000 -0.083 0.000 0.818 296 A HN 0.353 nan 8.150 nan 0.000 0.443 297 V N -0.059 119.824 119.914 -0.052 0.000 2.295 297 V HA -0.264 3.857 4.120 0.002 0.000 0.246 297 V C 3.084 179.148 176.094 -0.050 0.000 1.049 297 V CA 2.005 64.283 62.300 -0.037 0.000 1.024 297 V CB -1.336 30.485 31.823 -0.004 0.000 0.648 297 V HN 0.621 nan 8.190 nan 0.000 0.447 298 A N -0.253 122.549 122.820 -0.030 0.000 1.917 298 A HA -0.206 4.115 4.320 0.002 0.000 0.219 298 A C 2.230 179.723 177.584 -0.151 0.000 1.182 298 A CA 2.052 54.061 52.037 -0.046 0.000 0.633 298 A CB -0.599 18.427 19.000 0.044 0.000 0.819 298 A HN 0.517 nan 8.150 nan 0.000 0.448 299 L N -1.032 120.052 121.223 -0.233 0.000 2.017 299 L HA -0.168 4.173 4.340 0.002 0.000 0.208 299 L C 2.836 179.544 176.870 -0.270 0.000 1.073 299 L CA 1.818 56.463 54.840 -0.325 0.000 0.745 299 L CB -0.995 40.737 42.059 -0.545 0.000 0.894 299 L HN 0.344 nan 8.230 nan 0.000 0.432 300 T N 0.327 114.752 114.554 -0.215 0.000 2.720 300 T HA -0.178 4.173 4.350 0.002 0.000 0.268 300 T C 1.957 176.627 174.700 -0.050 0.000 1.037 300 T CA 1.320 63.344 62.100 -0.127 0.000 1.144 300 T CB -0.261 68.584 68.868 -0.039 0.000 0.864 300 T HN 0.187 nan 8.240 nan 0.000 0.444 301 L N 0.705 121.906 121.223 -0.035 0.000 2.093 301 L HA -0.073 4.268 4.340 0.002 0.000 0.208 301 L C 2.859 179.672 176.870 -0.094 0.000 1.085 301 L CA 0.939 55.781 54.840 0.002 0.000 0.755 301 L CB -0.556 41.494 42.059 -0.014 0.000 0.904 301 L HN 0.278 nan 8.230 nan 0.000 0.435 302 S N -0.648 114.953 115.700 -0.164 0.000 2.368 302 S HA -0.222 4.250 4.470 0.002 0.000 0.225 302 S C 2.115 176.546 174.600 -0.282 0.000 1.030 302 S CA 1.500 59.576 58.200 -0.206 0.000 0.999 302 S CB -0.362 62.727 63.200 -0.186 0.000 0.844 302 S HN 0.536 nan 8.310 nan 0.000 0.459 303 C N 0.747 119.817 119.300 -0.383 0.000 2.409 303 C HA 0.028 4.489 4.460 0.002 0.000 0.288 303 C C 1.194 175.711 174.990 -0.788 0.000 1.395 303 C CA 0.372 59.037 59.018 -0.587 0.000 1.792 303 C CB -1.817 25.391 27.740 -0.887 0.000 1.847 303 C HN 0.618 nan 8.230 nan 0.000 0.534 304 F N -0.111 119.702 119.950 -0.228 0.000 2.855 304 F HA 0.439 4.966 4.527 0.000 0.000 0.317 304 F C 1.475 177.021 175.800 -0.423 0.000 1.169 304 F CA 0.294 58.119 58.000 -0.292 0.000 1.299 304 F CB -0.356 38.395 39.000 -0.416 0.000 0.962 304 F HN 0.220 nan 8.300 nan 0.000 0.506 305 G N -0.453 107.710 108.800 -1.062 0.000 2.238 305 G HA2 -0.249 3.712 3.960 0.002 0.000 0.217 305 G HA3 -0.249 3.712 3.960 0.002 0.000 0.217 305 G C 0.465 175.071 174.900 -0.490 0.000 0.996 305 G CA -0.148 44.210 45.100 -1.236 0.000 0.632 305 G HN 0.206 nan 8.290 nan 0.000 0.503 306 T N 3.034 117.422 114.554 -0.277 0.000 2.784 306 T HA 0.448 4.799 4.350 0.002 0.000 0.291 306 T C 0.212 174.842 174.700 -0.118 0.000 0.942 306 T CA 0.563 62.582 62.100 -0.136 0.000 1.161 306 T CB 0.747 69.566 68.868 -0.082 0.000 0.885 306 T HN 0.367 nan 8.240 nan 0.000 0.534 307 K N 2.955 123.318 120.400 -0.061 0.000 2.221 307 K HA 0.353 4.674 4.320 0.002 0.000 0.258 307 K C 1.002 177.604 176.600 0.004 0.000 0.944 307 K CA -0.917 55.355 56.287 -0.024 0.000 0.823 307 K CB 1.935 34.442 32.500 0.011 0.000 1.113 307 K HN 0.411 nan 8.250 nan 0.000 0.431 308 R N 1.318 121.824 120.500 0.011 0.000 2.241 308 R HA -0.175 4.166 4.340 0.002 0.000 0.224 308 R C 1.463 177.786 176.300 0.037 0.000 1.101 308 R CA 1.527 57.645 56.100 0.030 0.000 0.995 308 R CB -0.004 30.321 30.300 0.042 0.000 0.870 308 R HN 0.699 nan 8.270 nan 0.000 0.463 309 E N -0.100 120.124 120.200 0.039 0.000 2.481 309 E HA 0.106 4.457 4.350 0.002 0.000 0.195 309 E C 0.499 177.125 176.600 0.043 0.000 1.047 309 E CA 0.357 56.782 56.400 0.042 0.000 0.867 309 E CB 0.403 30.131 29.700 0.048 0.000 0.858 309 E HN 0.187 nan 8.360 nan 0.000 0.513 310 G N -0.019 108.808 108.800 0.045 0.000 2.515 310 G HA2 -0.090 3.872 3.960 0.002 0.000 0.686 310 G HA3 -0.090 3.872 3.960 0.002 0.000 0.686 310 G C -1.476 173.475 174.900 0.084 0.000 1.274 310 G CA -0.542 44.590 45.100 0.054 0.000 0.874 310 G HN 0.213 nan 8.290 nan 0.000 0.631 311 N N 0.430 119.189 118.700 0.098 0.000 2.242 311 N HA 0.801 5.542 4.740 0.002 0.000 0.292 311 N C -0.603 175.019 175.510 0.187 0.000 1.125 311 N CA -0.707 52.414 53.050 0.118 0.000 0.783 311 N CB 1.835 40.347 38.487 0.041 0.000 1.558 311 N HN 0.958 nan 8.380 nan 0.000 0.472 312 H N -1.010 118.066 119.070 0.011 0.000 3.064 312 H HA 0.465 5.023 4.556 0.005 0.000 0.352 312 H C -1.312 174.022 175.328 0.010 0.000 1.260 312 H CA -0.689 55.365 56.048 0.009 0.000 1.160 312 H CB 0.912 30.680 29.762 0.009 0.000 1.879 312 H HN 0.338 nan 8.280 nan 0.000 0.544 313 K N 0.000 120.350 120.400 -0.083 0.000 2.780 313 K HA 0.000 4.321 4.320 0.002 0.000 0.191 313 K CA 0.000 56.211 56.287 -0.127 0.000 0.838 313 K CB 0.000 32.475 32.500 -0.041 0.000 1.064 313 K HN 0.000 nan 8.250 nan 0.000 0.543