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_B 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 0.000 176.724 176.600 0.207 0.000 0.988 6 K CA 0.000 56.377 56.287 0.150 0.000 0.838 6 K CB 0.000 32.646 32.500 0.243 0.000 1.064 7 P HA 0.443 nan 4.420 nan 0.000 0.278 7 P C -0.604 176.705 177.300 0.016 0.000 1.258 7 P CA -0.515 62.630 63.100 0.075 0.000 0.811 7 P CB 1.240 32.961 31.700 0.034 0.000 1.063 8 I N 0.293 120.819 120.570 -0.072 0.000 2.509 8 I HA 0.353 4.523 4.170 0.001 0.000 0.293 8 I C 0.167 176.207 176.117 -0.128 0.000 1.020 8 I CA -0.637 60.549 61.300 -0.189 0.000 1.088 8 I CB 2.252 39.965 38.000 -0.478 0.000 1.267 8 I HN 0.370 nan 8.210 nan 0.000 0.430 9 E N 6.514 126.654 120.200 -0.100 0.000 2.216 9 E HA 0.384 4.734 4.350 0.001 0.000 0.260 9 E C -1.159 175.413 176.600 -0.046 0.000 0.880 9 E CA -0.695 55.672 56.400 -0.055 0.000 0.765 9 E CB 1.154 30.837 29.700 -0.029 0.000 1.174 9 E HN 0.345 nan 8.360 nan 0.000 0.417 10 I N 5.624 126.174 120.570 -0.032 0.000 2.496 10 I HA 0.218 4.389 4.170 0.001 0.000 0.285 10 I C 0.197 176.337 176.117 0.038 0.000 1.080 10 I CA -0.176 61.118 61.300 -0.010 0.000 1.404 10 I CB 0.281 38.272 38.000 -0.016 0.000 1.403 10 I HN 0.598 nan 8.210 nan 0.000 0.539 11 I N 4.925 125.517 120.570 0.037 0.000 2.418 11 I HA 0.381 4.551 4.170 0.001 0.000 0.287 11 I C 0.618 176.781 176.117 0.076 0.000 1.008 11 I CA -0.459 60.878 61.300 0.061 0.000 1.104 11 I CB 1.980 39.983 38.000 0.004 0.000 1.264 11 I HN 0.630 nan 8.210 nan 0.000 0.438 12 G N 4.394 113.246 108.800 0.086 0.000 2.353 12 G HA2 0.569 4.529 3.960 0.001 0.000 0.284 12 G HA3 0.569 4.529 3.960 0.001 0.000 0.284 12 G C -0.195 174.772 174.900 0.112 0.000 1.172 12 G CA -0.325 44.822 45.100 0.079 0.000 0.854 12 G HN 0.753 nan 8.290 nan 0.000 0.485 13 A N 4.748 127.679 122.820 0.185 0.000 3.105 13 A HA 0.602 4.923 4.320 0.001 0.000 0.336 13 A C -2.204 175.634 177.584 0.423 0.000 1.042 13 A CA -1.234 51.022 52.037 0.365 0.000 0.851 13 A CB 1.093 20.290 19.000 0.329 0.000 1.068 13 A HN 0.473 nan 8.150 nan 0.000 0.477 14 P HA 0.194 nan 4.420 nan 0.000 0.241 14 P C -0.873 176.723 177.300 0.494 0.000 1.760 14 P CA 0.324 63.623 63.100 0.331 0.000 1.081 14 P CB -0.471 31.342 31.700 0.189 0.000 1.975 15 F N 2.030 122.124 119.950 0.240 0.000 2.538 15 F HA 0.460 4.987 4.527 0.001 0.000 0.325 15 F C 0.997 176.823 175.800 0.043 0.000 1.066 15 F CA -0.301 57.749 58.000 0.083 0.000 0.946 15 F CB 2.285 41.181 39.000 -0.174 0.000 1.199 15 F HN 0.108 nan 8.300 nan 0.000 0.473 16 S N 1.300 116.583 115.700 -0.696 0.000 2.700 16 S HA 0.131 4.601 4.470 0.001 0.000 0.272 16 S C 0.753 175.035 174.600 -0.532 0.000 1.052 16 S CA -0.470 57.485 58.200 -0.408 0.000 1.317 16 S CB -0.079 62.989 63.200 -0.220 0.000 1.212 16 S HN 0.575 nan 8.310 nan 0.000 0.675 17 K N 1.783 121.552 120.400 -1.051 0.000 2.585 17 K HA 0.090 4.410 4.320 0.001 0.000 0.194 17 K C 1.671 178.186 176.600 -0.141 0.000 1.037 17 K CA 0.955 56.919 56.287 -0.539 0.000 0.964 17 K CB -0.565 31.633 32.500 -0.502 0.000 0.787 17 K HN 0.584 nan 8.250 nan 0.000 0.488 18 G N 1.281 110.061 108.800 -0.034 0.000 2.813 18 G HA2 -0.105 3.856 3.960 0.001 0.000 0.209 18 G HA3 -0.105 3.856 3.960 0.001 0.000 0.209 18 G C 0.441 175.240 174.900 -0.169 0.000 1.150 18 G CA 0.270 45.433 45.100 0.106 0.000 0.785 18 G HN 0.389 nan 8.290 nan 0.000 0.535 19 Q N -2.046 117.574 119.800 -0.299 0.000 2.685 19 Q HA 0.540 4.880 4.340 0.001 0.000 0.301 19 Q C -2.797 173.062 176.000 -0.235 0.000 0.924 19 Q CA -1.423 54.099 55.803 -0.469 0.000 0.755 19 Q CB 1.036 29.179 28.738 -0.993 0.000 1.470 19 Q HN -0.074 nan 8.270 nan 0.000 0.434 20 P HA 0.123 nan 4.420 nan 0.000 0.204 20 P C -0.790 176.467 177.300 -0.071 0.000 1.215 20 P CA 0.155 63.201 63.100 -0.091 0.000 0.908 20 P CB 0.128 31.797 31.700 -0.051 0.000 0.738 21 R N 0.005 120.479 120.500 -0.042 0.000 2.241 21 R HA -0.161 4.180 4.340 0.001 0.000 0.315 21 R C 1.555 177.843 176.300 -0.019 0.000 0.981 21 R CA 1.279 57.369 56.100 -0.017 0.000 1.025 21 R CB -1.831 28.474 30.300 0.007 0.000 0.771 21 R HN 0.424 nan 8.270 nan 0.000 0.428 22 G N 0.445 109.243 108.800 -0.004 0.000 4.008 22 G HA2 -0.209 3.752 3.960 0.001 0.000 0.263 22 G HA3 -0.209 3.752 3.960 0.001 0.000 0.263 22 G C 0.455 175.349 174.900 -0.010 0.000 0.863 22 G CA 1.085 46.184 45.100 -0.003 0.000 0.744 22 G HN 0.799 nan 8.290 nan 0.000 1.443 23 G N -1.939 106.861 108.800 0.001 0.000 3.764 23 G HA2 0.468 4.428 3.960 0.001 0.000 0.333 23 G HA3 0.468 4.428 3.960 0.001 0.000 0.333 23 G C 0.153 175.062 174.900 0.016 0.000 1.551 23 G CA 0.413 45.514 45.100 0.001 0.000 0.995 23 G HN 0.795 nan 8.290 nan 0.000 0.485 24 V N 1.781 121.705 119.914 0.016 0.000 3.217 24 V HA -0.021 4.099 4.120 0.001 0.000 0.264 24 V C 2.081 178.211 176.094 0.061 0.000 1.135 24 V CA 1.765 64.091 62.300 0.043 0.000 1.142 24 V CB 0.007 31.863 31.823 0.055 0.000 0.754 24 V HN 0.623 nan 8.190 nan 0.000 0.484 25 E N 0.168 120.397 120.200 0.048 0.000 2.268 25 E HA -0.159 4.192 4.350 0.001 0.000 0.195 25 E C 1.914 178.560 176.600 0.076 0.000 0.995 25 E CA 0.841 57.291 56.400 0.083 0.000 0.836 25 E CB -0.284 29.456 29.700 0.066 0.000 0.763 25 E HN 0.544 nan 8.360 nan 0.000 0.491 26 K N 0.481 120.913 120.400 0.052 0.000 2.459 26 K HA 0.100 4.421 4.320 0.001 0.000 0.193 26 K C 1.974 178.602 176.600 0.046 0.000 1.030 26 K CA 0.470 56.783 56.287 0.043 0.000 1.026 26 K CB 0.044 32.562 32.500 0.031 0.000 0.809 26 K HN 0.233 nan 8.250 nan 0.000 0.504 27 G N 3.011 111.845 108.800 0.057 0.000 2.553 27 G HA2 -0.230 3.731 3.960 0.001 0.000 0.218 27 G HA3 -0.230 3.731 3.960 0.001 0.000 0.218 27 G C -1.012 173.917 174.900 0.049 0.000 1.195 27 G CA 0.771 45.904 45.100 0.055 0.000 0.779 27 G HN 0.228 nan 8.290 nan 0.000 0.577 28 P HA -0.017 nan 4.420 nan 0.000 0.216 28 P C 2.174 179.493 177.300 0.031 0.000 1.150 28 P CA 1.936 65.064 63.100 0.048 0.000 0.837 28 P CB -0.146 31.591 31.700 0.062 0.000 0.786 29 A N -0.068 122.771 122.820 0.030 0.000 1.930 29 A HA -0.090 4.230 4.320 0.001 0.000 0.217 29 A C 2.295 179.889 177.584 0.017 0.000 1.175 29 A CA 1.965 54.014 52.037 0.019 0.000 0.627 29 A CB -1.564 17.447 19.000 0.019 0.000 0.815 29 A HN 0.189 nan 8.150 nan 0.000 0.443 30 A N -0.279 122.554 122.820 0.021 0.000 1.930 30 A HA 0.006 4.326 4.320 0.001 0.000 0.217 30 A C 2.145 179.738 177.584 0.015 0.000 1.175 30 A CA 1.431 53.479 52.037 0.019 0.000 0.627 30 A CB -0.541 18.473 19.000 0.023 0.000 0.815 30 A HN 0.466 nan 8.150 nan 0.000 0.443 31 L N -1.125 120.107 121.223 0.015 0.000 2.093 31 L HA -0.133 4.208 4.340 0.001 0.000 0.208 31 L C 2.812 179.684 176.870 0.005 0.000 1.085 31 L CA 1.176 56.022 54.840 0.009 0.000 0.755 31 L CB -0.434 41.630 42.059 0.008 0.000 0.904 31 L HN 0.324 nan 8.230 nan 0.000 0.435 32 R N -0.050 120.454 120.500 0.005 0.000 2.115 32 R HA -0.154 4.187 4.340 0.001 0.000 0.230 32 R C 2.251 178.551 176.300 0.000 0.000 1.111 32 R CA 0.905 57.005 56.100 0.000 0.000 0.976 32 R CB -0.179 30.121 30.300 -0.000 0.000 0.870 32 R HN 0.109 nan 8.270 nan 0.000 0.445 33 K N 1.122 121.524 120.400 0.004 0.000 2.057 33 K HA -0.066 4.254 4.320 0.001 0.000 0.207 33 K C 1.626 178.228 176.600 0.004 0.000 1.049 33 K CA 1.538 57.828 56.287 0.004 0.000 0.931 33 K CB -0.199 32.305 32.500 0.007 0.000 0.714 33 K HN 0.146 nan 8.250 nan 0.000 0.440 34 A N -0.241 122.582 122.820 0.006 0.000 2.258 34 A HA 0.212 4.532 4.320 0.001 0.000 0.206 34 A C 1.019 178.605 177.584 0.003 0.000 1.222 34 A CA 0.772 52.813 52.037 0.007 0.000 0.822 34 A CB -1.066 17.940 19.000 0.010 0.000 0.804 34 A HN 0.457 nan 8.150 nan 0.000 0.483 35 G N -1.115 107.685 108.800 0.000 0.000 2.273 35 G HA2 -0.257 3.704 3.960 0.001 0.000 0.280 35 G HA3 -0.257 3.704 3.960 0.001 0.000 0.280 35 G C 0.609 175.505 174.900 -0.006 0.000 1.047 35 G CA 0.506 45.604 45.100 -0.003 0.000 0.869 35 G HN 0.964 nan 8.290 nan 0.000 0.502 36 L N -0.325 120.893 121.223 -0.007 0.000 2.141 36 L HA 0.107 4.447 4.340 0.001 0.000 0.209 36 L C 2.662 179.519 176.870 -0.023 0.000 1.094 36 L CA 2.471 57.304 54.840 -0.012 0.000 0.763 36 L CB -0.354 41.699 42.059 -0.011 0.000 0.908 36 L HN 0.249 nan 8.230 nan 0.000 0.437 37 V N -0.421 119.478 119.914 -0.024 0.000 2.307 37 V HA -0.217 3.904 4.120 0.001 0.000 0.245 37 V C 2.574 178.649 176.094 -0.032 0.000 1.045 37 V CA 1.664 63.943 62.300 -0.035 0.000 1.024 37 V CB -0.538 31.267 31.823 -0.029 0.000 0.651 37 V HN 0.381 nan 8.190 nan 0.000 0.449 38 E N 0.598 120.786 120.200 -0.021 0.000 2.038 38 E HA -0.219 4.131 4.350 0.001 0.000 0.195 38 E C 2.200 178.791 176.600 -0.015 0.000 1.000 38 E CA 1.465 57.855 56.400 -0.016 0.000 0.803 38 E CB -0.355 29.338 29.700 -0.010 0.000 0.750 38 E HN 0.549 nan 8.360 nan 0.000 0.448 39 K N 0.122 120.514 120.400 -0.012 0.000 2.103 39 K HA -0.097 4.224 4.320 0.001 0.000 0.207 39 K C 2.216 178.808 176.600 -0.012 0.000 1.048 39 K CA 0.929 57.211 56.287 -0.007 0.000 0.930 39 K CB -0.220 32.278 32.500 -0.002 0.000 0.716 39 K HN 0.102 nan 8.250 nan 0.000 0.444 40 L N 1.159 122.363 121.223 -0.031 0.000 2.046 40 L HA -0.183 4.158 4.340 0.001 0.000 0.208 40 L C 2.071 178.914 176.870 -0.046 0.000 1.077 40 L CA 1.356 56.160 54.840 -0.060 0.000 0.747 40 L CB -0.217 41.766 42.059 -0.127 0.000 0.896 40 L HN 0.120 nan 8.230 nan 0.000 0.432 41 K N -0.175 120.202 120.400 -0.038 0.000 2.515 41 K HA -0.138 4.183 4.320 0.001 0.000 0.196 41 K C 1.568 178.163 176.600 -0.008 0.000 1.038 41 K CA 0.709 56.982 56.287 -0.023 0.000 0.967 41 K CB 0.040 32.525 32.500 -0.024 0.000 0.780 41 K HN 0.409 nan 8.250 nan 0.000 0.483 42 E N 0.374 120.572 120.200 -0.004 0.000 2.442 42 E HA -0.054 4.297 4.350 0.001 0.000 0.195 42 E C 0.985 177.591 176.600 0.009 0.000 1.030 42 E CA 0.507 56.908 56.400 0.001 0.000 0.869 42 E CB 0.280 29.982 29.700 0.002 0.000 0.857 42 E HN 0.360 nan 8.360 nan 0.000 0.505 43 T N -0.780 113.790 114.554 0.026 0.000 2.889 43 T HA 0.088 4.439 4.350 0.001 0.000 0.340 43 T C 1.082 175.802 174.700 0.034 0.000 1.145 43 T CA -0.463 61.669 62.100 0.053 0.000 0.986 43 T CB 0.559 69.513 68.868 0.143 0.000 1.461 43 T HN -0.206 nan 8.240 nan 0.000 0.541 44 E N -0.437 119.776 120.200 0.022 0.000 2.489 44 E HA 0.131 4.481 4.350 0.001 0.000 0.193 44 E C -0.510 175.979 176.600 -0.186 0.000 1.057 44 E CA 0.179 56.514 56.400 -0.109 0.000 0.866 44 E CB -0.171 29.415 29.700 -0.190 0.000 0.916 44 E HN 0.610 nan 8.360 nan 0.000 0.500 45 Y N 0.853 121.134 120.300 -0.031 0.000 2.387 45 Y HA 0.243 4.794 4.550 0.001 0.000 0.330 45 Y C 0.878 176.726 175.900 -0.086 0.000 1.133 45 Y CA -0.895 57.169 58.100 -0.061 0.000 1.152 45 Y CB 0.781 39.165 38.460 -0.128 0.000 1.215 45 Y HN -0.217 nan 8.280 nan 0.000 0.466 46 N N 1.387 120.141 118.700 0.090 0.000 2.455 46 N HA 0.384 5.124 4.740 0.001 0.000 0.280 46 N C -1.016 174.488 175.510 -0.010 0.000 1.055 46 N CA -0.168 52.895 53.050 0.022 0.000 0.961 46 N CB 1.736 40.230 38.487 0.012 0.000 1.121 46 N HN 0.266 nan 8.380 nan 0.000 0.476 47 V N 1.998 121.887 119.914 -0.041 0.000 2.919 47 V HA 0.590 4.710 4.120 0.001 0.000 0.316 47 V C 0.318 176.380 176.094 -0.053 0.000 1.077 47 V CA -0.788 61.463 62.300 -0.082 0.000 0.977 47 V CB 2.319 34.076 31.823 -0.109 0.000 1.039 47 V HN 0.540 nan 8.190 nan 0.000 0.441 48 R N 1.363 121.830 120.500 -0.054 0.000 2.604 48 R HA 0.358 4.699 4.340 0.001 0.000 0.270 48 R C -2.117 174.173 176.300 -0.017 0.000 1.052 48 R CA -0.542 55.542 56.100 -0.026 0.000 0.902 48 R CB 2.221 32.516 30.300 -0.009 0.000 1.233 48 R HN 0.856 nan 8.270 nan 0.000 0.455 49 D N 1.003 121.399 120.400 -0.007 0.000 2.414 49 D HA 0.109 4.749 4.640 0.001 0.000 0.232 49 D C 0.518 176.835 176.300 0.030 0.000 1.070 49 D CA -0.230 53.774 54.000 0.007 0.000 0.839 49 D CB 0.870 41.663 40.800 -0.012 0.000 1.079 49 D HN 0.605 nan 8.370 nan 0.000 0.521 50 H N 3.153 122.202 119.070 -0.036 0.000 2.559 50 H HA 0.212 4.768 4.556 0.001 0.000 0.273 50 H C 1.109 176.412 175.328 -0.040 0.000 1.000 50 H CA 1.314 57.341 56.048 -0.036 0.000 1.195 50 H CB -0.004 29.738 29.762 -0.033 0.000 1.368 50 H HN 0.675 nan 8.280 nan 0.000 0.592 51 G N 0.055 108.844 108.800 -0.018 0.000 2.632 51 G HA2 -0.244 3.716 3.960 0.001 0.000 0.224 51 G HA3 -0.244 3.716 3.960 0.001 0.000 0.224 51 G C -1.135 173.759 174.900 -0.011 0.000 1.341 51 G CA -0.216 44.851 45.100 -0.056 0.000 0.880 51 G HN 0.408 nan 8.290 nan 0.000 0.566 52 D N 0.182 120.554 120.400 -0.046 0.000 2.193 52 D HA 0.606 5.246 4.640 0.001 0.000 0.249 52 D C 0.755 176.980 176.300 -0.125 0.000 1.034 52 D CA -0.288 53.681 54.000 -0.051 0.000 0.902 52 D CB 1.277 42.047 40.800 -0.050 0.000 1.182 52 D HN 0.516 nan 8.370 nan 0.000 0.436 53 L N 0.872 121.962 121.223 -0.222 0.000 2.375 53 L HA 0.534 4.875 4.340 0.001 0.000 0.271 53 L C 0.455 176.921 176.870 -0.674 0.000 1.107 53 L CA -0.920 53.676 54.840 -0.407 0.000 0.806 53 L CB 1.035 42.800 42.059 -0.489 0.000 1.146 53 L HN 0.308 nan 8.230 nan 0.000 0.447 54 A N 3.176 125.708 122.820 -0.481 0.000 2.252 54 A HA 0.655 4.976 4.320 0.001 0.000 0.309 54 A C -0.875 176.508 177.584 -0.334 0.000 1.285 54 A CA -0.356 51.470 52.037 -0.351 0.000 0.900 54 A CB -0.071 18.836 19.000 -0.155 0.000 1.157 54 A HN 0.437 nan 8.150 nan 0.000 0.536 55 F N 2.058 122.042 119.950 0.057 0.000 2.408 55 F HA 0.393 4.920 4.527 0.001 0.000 0.344 55 F C 0.379 176.215 175.800 0.059 0.000 1.112 55 F CA -0.803 57.233 58.000 0.059 0.000 1.096 55 F CB 1.630 40.720 39.000 0.149 0.000 1.129 55 F HN 0.242 nan 8.300 nan 0.000 0.486 56 V N 2.683 122.725 119.914 0.212 0.000 2.389 56 V HA 0.037 4.158 4.120 0.001 0.000 0.264 56 V C -0.094 176.078 176.094 0.130 0.000 1.049 56 V CA -0.668 61.707 62.300 0.125 0.000 0.932 56 V CB 0.630 32.493 31.823 0.067 0.000 1.011 56 V HN 0.626 nan 8.190 nan 0.000 0.475 57 D N 4.828 125.302 120.400 0.125 0.000 2.363 57 D HA 0.132 4.773 4.640 0.001 0.000 0.263 57 D C 0.059 176.405 176.300 0.076 0.000 1.258 57 D CA 0.041 54.107 54.000 0.109 0.000 0.907 57 D CB 0.967 41.821 40.800 0.089 0.000 1.107 57 D HN 0.316 nan 8.370 nan 0.000 0.495 58 V N 6.397 126.355 119.914 0.073 0.000 2.655 58 V HA 0.082 4.203 4.120 0.001 0.000 0.300 58 V C -1.043 175.082 176.094 0.052 0.000 1.044 58 V CA -1.043 61.290 62.300 0.055 0.000 1.095 58 V CB 0.850 32.705 31.823 0.052 0.000 0.952 58 V HN 0.718 nan 8.190 nan 0.000 0.485 59 P HA -0.148 nan 4.420 nan 0.000 0.213 59 P C 0.633 177.959 177.300 0.044 0.000 1.090 59 P CA 0.604 63.728 63.100 0.040 0.000 0.875 59 P CB -0.004 31.716 31.700 0.034 0.000 0.553 60 N N 0.215 118.940 118.700 0.043 0.000 3.117 60 N HA -0.054 4.686 4.740 0.001 0.000 0.323 60 N C -0.570 174.976 175.510 0.059 0.000 1.245 60 N CA 0.109 53.187 53.050 0.047 0.000 1.191 60 N CB -1.347 37.167 38.487 0.044 0.000 1.451 60 N HN 0.076 nan 8.380 nan 0.000 0.555 61 D N 0.362 120.800 120.400 0.063 0.000 2.545 61 D HA 0.015 4.656 4.640 0.001 0.000 0.227 61 D C -0.262 176.090 176.300 0.087 0.000 1.150 61 D CA -0.203 53.845 54.000 0.079 0.000 1.046 61 D CB -0.257 40.592 40.800 0.081 0.000 1.098 61 D HN 0.389 nan 8.370 nan 0.000 0.502 62 S N 1.932 117.687 115.700 0.092 0.000 2.669 62 S HA 0.605 5.075 4.470 0.001 0.000 0.270 62 S C -2.387 172.289 174.600 0.126 0.000 1.225 62 S CA -1.423 56.832 58.200 0.092 0.000 0.991 62 S CB 0.996 64.244 63.200 0.080 0.000 0.987 62 S HN 0.147 nan 8.310 nan 0.000 0.552 63 P HA 0.203 nan 4.420 nan 0.000 0.268 63 P C -1.105 176.307 177.300 0.188 0.000 1.204 63 P CA -0.117 63.066 63.100 0.138 0.000 0.768 63 P CB 0.032 31.782 31.700 0.082 0.000 0.842 64 F N 4.596 124.595 119.950 0.081 0.000 2.350 64 F HA 0.218 4.746 4.527 0.001 0.000 0.365 64 F C 1.145 176.985 175.800 0.067 0.000 1.122 64 F CA 0.155 58.205 58.000 0.083 0.000 1.139 64 F CB -0.114 38.955 39.000 0.115 0.000 1.220 64 F HN 0.538 nan 8.300 nan 0.000 0.499 65 Q N 3.084 122.644 119.800 -0.401 0.000 1.881 65 Q HA -0.383 3.958 4.340 0.001 0.000 0.372 65 Q C 1.110 177.035 176.000 -0.124 0.000 0.737 65 Q CA 2.175 57.772 55.803 -0.343 0.000 0.914 65 Q CB -1.362 27.068 28.738 -0.513 0.000 2.970 65 Q HN 0.826 nan 8.270 nan 0.000 0.753 66 I N 0.566 121.087 120.570 -0.082 0.000 3.462 66 I HA 0.093 4.264 4.170 0.001 0.000 0.290 66 I C 0.271 176.415 176.117 0.045 0.000 1.236 66 I CA 0.180 61.472 61.300 -0.013 0.000 1.418 66 I CB 0.736 38.725 38.000 -0.018 0.000 1.102 66 I HN 0.181 nan 8.210 nan 0.000 0.441 67 V N 3.964 123.938 119.914 0.099 0.000 2.485 67 V HA -0.007 4.114 4.120 0.001 0.000 0.287 67 V C 0.247 176.445 176.094 0.174 0.000 1.022 67 V CA 0.200 62.602 62.300 0.170 0.000 1.067 67 V CB 0.082 32.079 31.823 0.290 0.000 0.967 67 V HN 0.220 nan 8.190 nan 0.000 0.479 68 K N 4.377 124.860 120.400 0.137 0.000 2.144 68 K HA 0.301 4.621 4.320 0.001 0.000 0.270 68 K C 0.545 177.235 176.600 0.150 0.000 1.005 68 K CA -0.644 55.714 56.287 0.119 0.000 0.932 68 K CB 0.318 32.861 32.500 0.072 0.000 1.021 68 K HN 0.675 nan 8.250 nan 0.000 0.462 69 N N 1.118 119.900 118.700 0.137 0.000 2.698 69 N HA -0.155 4.585 4.740 0.001 0.000 0.258 69 N C -2.308 173.332 175.510 0.217 0.000 0.978 69 N CA 0.200 53.341 53.050 0.151 0.000 0.777 69 N CB -1.094 37.463 38.487 0.117 0.000 0.907 69 N HN 0.469 nan 8.380 nan 0.000 0.543 70 P HA -0.131 nan 4.420 nan 0.000 0.210 70 P C 1.361 178.805 177.300 0.241 0.000 1.191 70 P CA 1.256 64.567 63.100 0.353 0.000 0.917 70 P CB 0.113 32.003 31.700 0.316 0.000 0.778 71 R N -0.375 120.211 120.500 0.144 0.000 2.170 71 R HA -0.087 4.253 4.340 0.001 0.000 0.242 71 R C 2.271 178.587 176.300 0.028 0.000 1.145 71 R CA 1.564 57.698 56.100 0.056 0.000 0.984 71 R CB -0.955 29.384 30.300 0.064 0.000 0.869 71 R HN 0.226 nan 8.270 nan 0.000 0.455 72 S N -0.064 115.692 115.700 0.092 0.000 2.388 72 S HA -0.015 4.455 4.470 0.001 0.000 0.223 72 S C 2.032 176.693 174.600 0.101 0.000 1.034 72 S CA 0.797 59.076 58.200 0.131 0.000 0.963 72 S CB 0.161 63.483 63.200 0.203 0.000 0.827 72 S HN 0.057 nan 8.310 nan 0.000 0.481 73 V N 1.758 121.765 119.914 0.155 0.000 2.548 73 V HA -0.022 4.098 4.120 0.001 0.000 0.249 73 V C 2.513 178.435 176.094 -0.287 0.000 1.055 73 V CA 1.705 64.026 62.300 0.035 0.000 1.065 73 V CB -1.300 30.721 31.823 0.330 0.000 0.681 73 V HN 0.559 nan 8.190 nan 0.000 0.462 74 G N 0.246 108.730 108.800 -0.527 0.000 2.394 74 G HA2 -0.273 3.687 3.960 0.001 0.000 0.214 74 G HA3 -0.273 3.687 3.960 0.001 0.000 0.214 74 G C 1.586 176.281 174.900 -0.341 0.000 1.176 74 G CA 1.081 45.545 45.100 -1.059 0.000 0.786 74 G HN 0.463 nan 8.290 nan 0.000 0.533 75 K N 1.330 121.565 120.400 -0.275 0.000 2.026 75 K HA 0.156 4.477 4.320 0.001 0.000 0.208 75 K C 2.656 179.067 176.600 -0.316 0.000 1.048 75 K CA 1.663 57.798 56.287 -0.253 0.000 0.929 75 K CB -0.855 31.567 32.500 -0.131 0.000 0.713 75 K HN 0.156 nan 8.250 nan 0.000 0.439 76 A N 1.309 123.901 122.820 -0.380 0.000 1.892 76 A HA -0.223 4.097 4.320 0.001 0.000 0.218 76 A C 2.052 179.348 177.584 -0.481 0.000 1.188 76 A CA 2.054 53.741 52.037 -0.583 0.000 0.631 76 A CB -0.884 17.221 19.000 -1.491 0.000 0.822 76 A HN 0.502 nan 8.150 nan 0.000 0.447 77 N N -0.632 117.805 118.700 -0.438 0.000 2.289 77 N HA -0.166 4.574 4.740 0.001 0.000 0.184 77 N C 1.771 177.008 175.510 -0.455 0.000 1.016 77 N CA 1.438 54.371 53.050 -0.195 0.000 0.872 77 N CB -0.209 38.371 38.487 0.156 0.000 0.973 77 N HN 0.805 nan 8.380 nan 0.000 0.433 78 E N 1.213 120.880 120.200 -0.887 0.000 2.072 78 E HA -0.172 4.179 4.350 0.001 0.000 0.191 78 E C 1.724 177.905 176.600 -0.699 0.000 0.985 78 E CA 0.957 56.440 56.400 -1.529 0.000 0.801 78 E CB 0.163 28.980 29.700 -1.471 0.000 0.750 78 E HN 0.392 nan 8.360 nan 0.000 0.452 79 Q N 0.121 119.696 119.800 -0.375 0.000 2.020 79 Q HA -0.176 4.164 4.340 0.001 0.000 0.202 79 Q C 2.396 178.335 176.000 -0.102 0.000 0.982 79 Q CA 1.348 57.056 55.803 -0.158 0.000 0.838 79 Q CB -0.234 28.520 28.738 0.027 0.000 0.899 79 Q HN 0.280 nan 8.270 nan 0.000 0.423 80 L N 1.003 122.203 121.223 -0.038 0.000 2.042 80 L HA -0.150 4.191 4.340 0.001 0.000 0.210 80 L C 2.230 179.078 176.870 -0.036 0.000 1.076 80 L CA 2.056 56.903 54.840 0.012 0.000 0.749 80 L CB -0.852 41.251 42.059 0.074 0.000 0.893 80 L HN 0.164 nan 8.230 nan 0.000 0.432 81 A N -0.407 122.355 122.820 -0.096 0.000 1.892 81 A HA -0.203 4.117 4.320 0.001 0.000 0.218 81 A C 2.472 180.027 177.584 -0.048 0.000 1.188 81 A CA 2.218 54.235 52.037 -0.034 0.000 0.631 81 A CB -1.292 17.675 19.000 -0.055 0.000 0.822 81 A HN 0.600 nan 8.150 nan 0.000 0.447 82 A N -0.745 122.004 122.820 -0.118 0.000 1.902 82 A HA 0.003 4.324 4.320 0.001 0.000 0.217 82 A C 2.256 179.798 177.584 -0.070 0.000 1.181 82 A CA 1.859 53.844 52.037 -0.087 0.000 0.623 82 A CB -0.950 17.983 19.000 -0.112 0.000 0.818 82 A HN 0.422 nan 8.150 nan 0.000 0.443 83 V N -0.478 119.383 119.914 -0.087 0.000 2.307 83 V HA -0.212 3.908 4.120 0.001 0.000 0.245 83 V C 2.550 178.563 176.094 -0.136 0.000 1.045 83 V CA 1.971 64.188 62.300 -0.139 0.000 1.024 83 V CB -0.759 30.958 31.823 -0.177 0.000 0.651 83 V HN 0.361 nan 8.190 nan 0.000 0.449 84 V N 0.291 120.163 119.914 -0.071 0.000 2.427 84 V HA -0.209 3.911 4.120 0.001 0.000 0.248 84 V C 2.680 178.769 176.094 -0.008 0.000 1.051 84 V CA 1.788 64.068 62.300 -0.033 0.000 1.048 84 V CB -1.031 30.815 31.823 0.039 0.000 0.666 84 V HN 0.551 nan 8.190 nan 0.000 0.456 85 A N -0.137 122.688 122.820 0.007 0.000 1.933 85 A HA -0.246 4.074 4.320 0.001 0.000 0.218 85 A C 2.191 179.771 177.584 -0.005 0.000 1.175 85 A CA 2.058 54.108 52.037 0.022 0.000 0.628 85 A CB -0.431 18.584 19.000 0.025 0.000 0.814 85 A HN 0.530 nan 8.150 nan 0.000 0.444 86 E N -0.087 120.095 120.200 -0.031 0.000 2.047 86 E HA -0.136 4.215 4.350 0.001 0.000 0.191 86 E C 2.277 178.856 176.600 -0.035 0.000 0.987 86 E CA 2.197 58.577 56.400 -0.034 0.000 0.799 86 E CB -0.569 29.104 29.700 -0.046 0.000 0.752 86 E HN 0.683 nan 8.360 nan 0.000 0.449 87 T N -1.168 113.349 114.554 -0.061 0.000 2.708 87 T HA -0.192 4.158 4.350 0.001 0.000 0.266 87 T C 1.823 176.513 174.700 -0.017 0.000 1.037 87 T CA 1.247 63.316 62.100 -0.051 0.000 1.146 87 T CB -0.344 68.473 68.868 -0.085 0.000 0.865 87 T HN 0.044 nan 8.240 nan 0.000 0.435 88 Q N 1.143 120.938 119.800 -0.009 0.000 2.135 88 Q HA -0.094 4.247 4.340 0.001 0.000 0.204 88 Q C 2.354 178.371 176.000 0.029 0.000 0.981 88 Q CA 1.638 57.460 55.803 0.031 0.000 0.856 88 Q CB -0.439 28.335 28.738 0.061 0.000 0.902 88 Q HN 0.703 nan 8.270 nan 0.000 0.425 89 K N 0.724 121.125 120.400 0.002 0.000 2.044 89 K HA -0.149 4.172 4.320 0.001 0.000 0.210 89 K C 1.390 177.993 176.600 0.005 0.000 1.049 89 K CA 1.317 57.599 56.287 -0.009 0.000 0.927 89 K CB 0.019 32.513 32.500 -0.010 0.000 0.713 89 K HN 0.152 nan 8.250 nan 0.000 0.443 90 N N -0.200 118.506 118.700 0.011 0.000 2.571 90 N HA -0.043 4.697 4.740 0.001 0.000 0.189 90 N C 0.653 176.182 175.510 0.032 0.000 1.154 90 N CA 1.219 54.279 53.050 0.017 0.000 0.907 90 N CB 0.596 39.090 38.487 0.012 0.000 0.977 90 N HN 0.530 nan 8.380 nan 0.000 0.449 91 G N 0.893 109.724 108.800 0.051 0.000 2.132 91 G HA2 -0.255 3.706 3.960 0.001 0.000 0.228 91 G HA3 -0.255 3.706 3.960 0.001 0.000 0.228 91 G C 0.238 175.183 174.900 0.075 0.000 1.000 91 G CA 0.566 45.713 45.100 0.078 0.000 0.693 91 G HN 0.497 nan 8.290 nan 0.000 0.515 92 T N -1.478 113.110 114.554 0.056 0.000 2.945 92 T HA 0.764 5.114 4.350 0.001 0.000 0.286 92 T C 0.330 175.047 174.700 0.028 0.000 1.025 92 T CA -0.976 61.147 62.100 0.038 0.000 1.039 92 T CB 2.211 71.085 68.868 0.010 0.000 1.068 92 T HN 0.481 nan 8.240 nan 0.000 0.497 93 I N 3.016 123.597 120.570 0.018 0.000 2.342 93 I HA 0.291 4.462 4.170 0.001 0.000 0.291 93 I C 0.802 176.901 176.117 -0.030 0.000 1.010 93 I CA -0.572 60.733 61.300 0.007 0.000 1.308 93 I CB 1.413 39.463 38.000 0.083 0.000 1.400 93 I HN 0.860 nan 8.210 nan 0.000 0.488 94 S N 6.051 121.714 115.700 -0.062 0.000 2.525 94 S HA 0.648 5.118 4.470 0.001 0.000 0.278 94 S C -0.546 174.043 174.600 -0.018 0.000 1.234 94 S CA -0.710 57.458 58.200 -0.053 0.000 1.058 94 S CB 1.682 64.841 63.200 -0.068 0.000 0.983 94 S HN 0.319 nan 8.310 nan 0.000 0.495 95 V N 3.659 123.572 119.914 -0.001 0.000 2.407 95 V HA 0.392 4.512 4.120 0.001 0.000 0.291 95 V C -0.550 175.561 176.094 0.027 0.000 1.018 95 V CA -0.733 61.585 62.300 0.030 0.000 0.842 95 V CB 1.534 33.385 31.823 0.047 0.000 0.996 95 V HN 0.855 nan 8.190 nan 0.000 0.426 96 V N 6.744 126.685 119.914 0.044 0.000 2.350 96 V HA 0.429 4.549 4.120 0.001 0.000 0.276 96 V C -0.072 176.062 176.094 0.066 0.000 1.028 96 V CA -0.417 61.924 62.300 0.069 0.000 0.860 96 V CB 1.499 33.387 31.823 0.107 0.000 0.990 96 V HN 0.642 nan 8.190 nan 0.000 0.453 97 L N 5.656 126.920 121.223 0.067 0.000 2.264 97 L HA 0.735 5.075 4.340 0.001 0.000 0.287 97 L C 0.798 177.727 176.870 0.098 0.000 1.039 97 L CA 0.038 54.915 54.840 0.061 0.000 0.829 97 L CB 0.867 42.954 42.059 0.047 0.000 1.211 97 L HN 0.752 nan 8.230 nan 0.000 0.427 98 G N 1.505 110.369 108.800 0.106 0.000 3.209 98 G HA2 0.683 4.644 3.960 0.001 0.000 0.236 98 G HA3 0.683 4.644 3.960 0.001 0.000 0.236 98 G C 0.073 175.063 174.900 0.151 0.000 1.329 98 G CA 0.034 45.228 45.100 0.157 0.000 1.015 98 G HN 0.567 nan 8.290 nan 0.000 0.571 99 G N -0.641 108.280 108.800 0.201 0.000 3.411 99 G HA2 0.407 4.367 3.960 0.001 0.000 0.186 99 G HA3 0.407 4.367 3.960 0.001 0.000 0.186 99 G C 0.006 175.012 174.900 0.177 0.000 1.766 99 G CA 0.607 45.811 45.100 0.173 0.000 0.971 99 G HN 0.845 nan 8.290 nan 0.000 0.590 100 D N -2.271 118.254 120.400 0.207 0.000 2.361 100 D HA 0.040 4.680 4.640 0.001 0.000 0.239 100 D C 0.791 177.295 176.300 0.340 0.000 1.200 100 D CA -0.182 53.977 54.000 0.266 0.000 0.915 100 D CB 0.434 41.377 40.800 0.238 0.000 1.170 100 D HN 0.505 nan 8.370 nan 0.000 0.444 101 H N -0.886 118.350 119.070 0.277 0.000 2.567 101 H HA -0.067 4.489 4.556 0.001 0.000 0.276 101 H C 1.455 176.947 175.328 0.273 0.000 1.016 101 H CA 0.416 56.606 56.048 0.236 0.000 1.186 101 H CB 0.366 30.259 29.762 0.218 0.000 1.351 101 H HN 0.503 nan 8.280 nan 0.000 0.605 102 S N -0.292 115.652 115.700 0.406 0.000 2.447 102 S HA -0.123 4.348 4.470 0.001 0.000 0.233 102 S C 1.862 176.591 174.600 0.214 0.000 1.006 102 S CA 0.438 58.811 58.200 0.289 0.000 0.957 102 S CB -0.047 63.328 63.200 0.291 0.000 0.773 102 S HN 0.305 nan 8.310 nan 0.000 0.507 103 M N 1.624 121.358 119.600 0.222 0.000 2.700 103 M HA 0.253 4.733 4.480 0.001 0.000 0.249 103 M C 2.148 178.571 176.300 0.206 0.000 1.082 103 M CA 0.520 55.903 55.300 0.138 0.000 1.077 103 M CB -1.794 30.885 32.600 0.133 0.000 1.477 103 M HN 0.582 nan 8.290 nan 0.000 0.529 104 A N 0.034 123.026 122.820 0.286 0.000 2.119 104 A HA -0.006 4.314 4.320 0.001 0.000 0.216 104 A C 2.209 179.936 177.584 0.238 0.000 1.152 104 A CA 0.577 52.789 52.037 0.293 0.000 0.708 104 A CB -0.554 18.646 19.000 0.333 0.000 0.805 104 A HN 0.435 nan 8.150 nan 0.000 0.460 105 I N -0.253 120.446 120.570 0.215 0.000 2.142 105 I HA -0.227 3.944 4.170 0.001 0.000 0.240 105 I C 2.692 178.970 176.117 0.268 0.000 1.078 105 I CA 1.450 62.867 61.300 0.196 0.000 1.343 105 I CB -0.558 37.525 38.000 0.139 0.000 1.046 105 I HN 0.382 nan 8.210 nan 0.000 0.405 106 G N -0.835 108.142 108.800 0.294 0.000 2.421 106 G HA2 -0.226 3.735 3.960 0.001 0.000 0.217 106 G HA3 -0.226 3.735 3.960 0.001 0.000 0.217 106 G C 1.755 176.782 174.900 0.211 0.000 1.143 106 G CA 0.896 46.176 45.100 0.301 0.000 0.784 106 G HN 0.365 nan 8.290 nan 0.000 0.541 107 S N 0.124 115.944 115.700 0.200 0.000 2.345 107 S HA -0.021 4.449 4.470 0.001 0.000 0.220 107 S C 2.381 177.113 174.600 0.221 0.000 1.031 107 S CA 0.982 59.318 58.200 0.227 0.000 0.996 107 S CB -0.246 63.123 63.200 0.283 0.000 0.882 107 S HN 0.342 nan 8.310 nan 0.000 0.445 108 I N 0.797 121.420 120.570 0.089 0.000 2.353 108 I HA -0.087 4.083 4.170 0.001 0.000 0.248 108 I C 2.590 178.758 176.117 0.085 0.000 1.119 108 I CA 0.801 62.054 61.300 -0.079 0.000 1.417 108 I CB -0.408 37.486 38.000 -0.176 0.000 1.078 108 I HN 0.267 nan 8.210 nan 0.000 0.421 109 S N 0.904 116.698 115.700 0.157 0.000 2.353 109 S HA -0.151 4.320 4.470 0.001 0.000 0.222 109 S C 2.155 176.881 174.600 0.209 0.000 1.035 109 S CA 1.580 59.900 58.200 0.199 0.000 1.025 109 S CB -0.808 62.593 63.200 0.334 0.000 0.902 109 S HN 0.631 nan 8.310 nan 0.000 0.440 110 G N 0.379 109.310 108.800 0.218 0.000 2.440 110 G HA2 -0.281 3.679 3.960 0.001 0.000 0.218 110 G HA3 -0.281 3.679 3.960 0.001 0.000 0.218 110 G C 1.158 176.186 174.900 0.213 0.000 1.154 110 G CA 1.217 46.421 45.100 0.174 0.000 0.767 110 G HN 0.683 nan 8.290 nan 0.000 0.552 111 H N 0.583 119.731 119.070 0.131 0.000 2.353 111 H HA 0.021 4.577 4.556 0.001 0.000 0.300 111 H C 2.781 178.200 175.328 0.153 0.000 1.090 111 H CA 0.890 57.041 56.048 0.171 0.000 1.327 111 H CB 0.072 29.982 29.762 0.247 0.000 1.383 111 H HN 0.355 nan 8.280 nan 0.000 0.508 112 A N 0.944 123.858 122.820 0.157 0.000 2.070 112 A HA -0.139 4.182 4.320 0.001 0.000 0.220 112 A C 2.332 179.960 177.584 0.074 0.000 1.159 112 A CA 1.066 53.136 52.037 0.056 0.000 0.656 112 A CB -0.371 18.646 19.000 0.028 0.000 0.800 112 A HN 0.461 nan 8.150 nan 0.000 0.453 113 R N -0.973 119.584 120.500 0.094 0.000 2.148 113 R HA -0.036 4.305 4.340 0.001 0.000 0.227 113 R C 1.527 177.832 176.300 0.010 0.000 1.103 113 R CA 1.416 57.550 56.100 0.057 0.000 0.983 113 R CB -0.167 30.174 30.300 0.067 0.000 0.874 113 R HN 0.423 nan 8.270 nan 0.000 0.451 114 V N -0.750 119.161 119.914 -0.006 0.000 3.263 114 V HA 0.009 4.129 4.120 0.001 0.000 0.248 114 V C 0.355 176.199 176.094 -0.417 0.000 1.145 114 V CA 0.712 62.894 62.300 -0.197 0.000 1.107 114 V CB 0.046 31.740 31.823 -0.215 0.000 0.797 114 V HN 0.285 nan 8.190 nan 0.000 0.467 115 H N 0.847 119.979 119.070 0.104 0.000 2.488 115 H HA 0.252 4.809 4.556 0.001 0.000 0.237 115 H C -2.024 173.293 175.328 -0.019 0.000 1.395 115 H CA -1.500 54.577 56.048 0.047 0.000 1.491 115 H CB 1.076 30.881 29.762 0.072 0.000 1.567 115 H HN 0.227 nan 8.280 nan 0.000 0.508 116 P HA -0.097 nan 4.420 nan 0.000 0.234 116 P C 0.704 178.018 177.300 0.024 0.000 1.167 116 P CA 0.923 64.042 63.100 0.033 0.000 0.763 116 P CB 0.380 32.094 31.700 0.024 0.000 0.835 117 D N -0.528 119.896 120.400 0.041 0.000 2.363 117 D HA 0.026 4.666 4.640 0.001 0.000 0.214 117 D C 0.918 177.222 176.300 0.007 0.000 1.093 117 D CA -0.331 53.682 54.000 0.021 0.000 0.837 117 D CB -0.834 39.983 40.800 0.028 0.000 0.948 117 D HN 0.095 nan 8.370 nan 0.000 0.507 118 L N 0.890 122.109 121.223 -0.008 0.000 2.482 118 L HA 0.306 4.647 4.340 0.001 0.000 0.273 118 L C 0.385 177.244 176.870 -0.017 0.000 1.228 118 L CA -1.428 53.385 54.840 -0.044 0.000 0.827 118 L CB -0.075 41.878 42.059 -0.178 0.000 1.099 118 L HN 0.209 nan 8.230 nan 0.000 0.494 119 C N -0.272 119.037 119.300 0.016 0.000 2.630 119 C HA 0.973 5.433 4.460 0.001 0.000 0.346 119 C C -0.050 175.003 174.990 0.106 0.000 1.245 119 C CA -0.922 58.129 59.018 0.056 0.000 1.804 119 C CB 1.185 28.970 27.740 0.075 0.000 2.279 119 C HN 0.812 nan 8.230 nan 0.000 0.498 120 V N 1.416 121.407 119.914 0.128 0.000 2.709 120 V HA 0.530 4.650 4.120 0.001 0.000 0.308 120 V C -0.485 175.723 176.094 0.189 0.000 1.062 120 V CA -0.308 62.107 62.300 0.192 0.000 0.901 120 V CB 1.714 33.650 31.823 0.188 0.000 1.003 120 V HN 0.831 nan 8.190 nan 0.000 0.425 121 I N 3.780 124.481 120.570 0.219 0.000 2.382 121 I HA 0.331 4.502 4.170 0.001 0.000 0.286 121 I C -0.974 175.270 176.117 0.213 0.000 1.002 121 I CA -0.291 61.119 61.300 0.183 0.000 1.135 121 I CB 1.515 39.606 38.000 0.152 0.000 1.288 121 I HN 0.633 nan 8.210 nan 0.000 0.448 122 W N 8.104 129.385 121.300 -0.031 0.000 2.278 122 W HA 0.479 5.139 4.660 0.000 0.000 0.317 122 W C -1.439 175.090 176.519 0.017 0.000 1.030 122 W CA -0.521 56.821 57.345 -0.004 0.000 1.334 122 W CB 1.581 30.942 29.460 -0.164 0.000 1.215 122 W HN 0.107 nan 8.180 nan 0.000 0.405 123 V N 6.890 126.705 119.914 -0.165 0.000 2.348 123 V HA 0.305 4.426 4.120 0.001 0.000 0.270 123 V C -0.092 175.836 176.094 -0.277 0.000 1.037 123 V CA 0.091 62.187 62.300 -0.339 0.000 0.872 123 V CB 1.066 32.294 31.823 -0.991 0.000 1.002 123 V HN 0.451 nan 8.190 nan 0.000 0.464 124 D N 3.110 123.518 120.400 0.014 0.000 2.683 124 D HA 0.453 5.094 4.640 0.001 0.000 0.246 124 D C 0.307 176.638 176.300 0.052 0.000 1.238 124 D CA -0.016 54.051 54.000 0.113 0.000 0.759 124 D CB 2.522 43.589 40.800 0.445 0.000 1.349 124 D HN 0.398 nan 8.370 nan 0.000 0.426 125 A N 1.137 123.894 122.820 -0.106 0.000 2.178 125 A HA 0.162 4.482 4.320 0.001 0.000 0.211 125 A C 0.181 177.483 177.584 -0.470 0.000 1.157 125 A CA 0.897 52.745 52.037 -0.315 0.000 0.780 125 A CB -0.267 18.460 19.000 -0.456 0.000 0.828 125 A HN 0.519 nan 8.150 nan 0.000 0.476 126 H N -2.398 116.736 119.070 0.106 0.000 2.679 126 H HA 0.409 4.966 4.556 0.001 0.000 0.367 126 H C 1.217 176.579 175.328 0.057 0.000 1.162 126 H CA 0.044 56.121 56.048 0.049 0.000 1.181 126 H CB 1.390 31.185 29.762 0.056 0.000 1.693 126 H HN 0.116 nan 8.280 nan 0.000 0.538 127 T N -2.604 111.925 114.554 -0.042 0.000 3.043 127 T HA -0.046 4.305 4.350 0.001 0.000 0.263 127 T C 0.211 174.839 174.700 -0.121 0.000 1.094 127 T CA 0.379 62.266 62.100 -0.354 0.000 1.127 127 T CB -0.218 68.289 68.868 -0.603 0.000 0.905 127 T HN 0.688 nan 8.240 nan 0.000 0.490 128 D N 0.424 120.827 120.400 0.005 0.000 2.737 128 D HA -0.156 4.485 4.640 0.001 0.000 0.233 128 D C 0.054 176.281 176.300 -0.121 0.000 1.155 128 D CA 0.448 54.442 54.000 -0.010 0.000 0.667 128 D CB -1.606 39.278 40.800 0.139 0.000 1.060 128 D HN 0.595 nan 8.370 nan 0.000 0.427 129 I N -1.152 119.335 120.570 -0.138 0.000 3.707 129 I HA 0.280 4.450 4.170 0.001 0.000 0.330 129 I C 0.429 176.449 176.117 -0.162 0.000 1.572 129 I CA -0.228 60.978 61.300 -0.158 0.000 1.104 129 I CB 0.049 37.962 38.000 -0.144 0.000 1.240 129 I HN 0.084 nan 8.210 nan 0.000 0.475 130 A N 0.963 123.700 122.820 -0.139 0.000 2.388 130 A HA 0.512 4.833 4.320 0.001 0.000 0.257 130 A C 0.622 178.059 177.584 -0.246 0.000 1.095 130 A CA 0.073 52.022 52.037 -0.146 0.000 0.791 130 A CB 0.201 19.145 19.000 -0.093 0.000 1.029 130 A HN 0.492 nan 8.150 nan 0.000 0.489 131 T N -0.292 114.078 114.554 -0.307 0.000 2.862 131 T HA 0.495 4.846 4.350 0.001 0.000 0.276 131 T C -2.133 172.357 174.700 -0.350 0.000 0.974 131 T CA -1.626 60.137 62.100 -0.561 0.000 0.966 131 T CB 0.920 69.457 68.868 -0.551 0.000 1.072 131 T HN 0.262 nan 8.240 nan 0.000 0.538 132 P HA 0.084 nan 4.420 nan 0.000 0.225 132 P C 1.190 178.463 177.300 -0.044 0.000 1.148 132 P CA 0.781 63.829 63.100 -0.087 0.000 0.779 132 P CB -0.047 31.699 31.700 0.076 0.000 0.780 133 L N -1.961 119.225 121.223 -0.060 0.000 2.354 133 L HA 0.044 4.384 4.340 0.001 0.000 0.212 133 L C 2.196 179.037 176.870 -0.049 0.000 1.091 133 L CA 1.514 56.334 54.840 -0.034 0.000 0.828 133 L CB -1.029 41.030 42.059 0.001 0.000 0.973 133 L HN 0.091 nan 8.230 nan 0.000 0.461 134 T N -4.912 109.599 114.554 -0.071 0.000 3.044 134 T HA -0.042 4.308 4.350 0.001 0.000 0.255 134 T C 1.175 175.842 174.700 -0.054 0.000 1.073 134 T CA 0.134 62.198 62.100 -0.060 0.000 1.125 134 T CB -0.284 68.547 68.868 -0.062 0.000 0.908 134 T HN 0.071 nan 8.240 nan 0.000 0.480 135 T N 2.796 117.313 114.554 -0.061 0.000 2.933 135 T HA 0.119 4.469 4.350 0.001 0.000 0.306 135 T C 1.258 175.944 174.700 -0.022 0.000 1.045 135 T CA 0.536 62.613 62.100 -0.038 0.000 1.143 135 T CB 0.387 69.239 68.868 -0.026 0.000 1.003 135 T HN 0.529 nan 8.240 nan 0.000 0.540 136 S N 2.129 117.820 115.700 -0.015 0.000 2.556 136 S HA 0.107 4.578 4.470 0.001 0.000 0.216 136 S C 1.669 176.271 174.600 0.002 0.000 0.970 136 S CA 0.347 58.542 58.200 -0.010 0.000 0.912 136 S CB 0.153 63.347 63.200 -0.011 0.000 0.790 136 S HN 0.772 nan 8.310 nan 0.000 0.504 137 S N -0.378 115.330 115.700 0.014 0.000 2.619 137 S HA 0.543 5.014 4.470 0.001 0.000 0.238 137 S C 1.667 176.290 174.600 0.037 0.000 1.068 137 S CA 0.511 58.728 58.200 0.028 0.000 0.926 137 S CB -0.249 62.980 63.200 0.047 0.000 0.864 137 S HN 1.355 nan 8.310 nan 0.000 0.493 138 G N 2.174 111.000 108.800 0.043 0.000 2.179 138 G HA2 -0.236 3.724 3.960 0.001 0.000 0.260 138 G HA3 -0.236 3.724 3.960 0.001 0.000 0.260 138 G C -0.278 174.674 174.900 0.088 0.000 0.977 138 G CA 0.075 45.210 45.100 0.059 0.000 0.641 138 G HN 0.532 nan 8.290 nan 0.000 0.533 139 N N 0.512 119.272 118.700 0.100 0.000 2.470 139 N HA 0.367 5.108 4.740 0.001 0.000 0.268 139 N C 1.568 177.202 175.510 0.208 0.000 1.136 139 N CA -0.162 52.964 53.050 0.127 0.000 0.961 139 N CB 1.193 39.752 38.487 0.120 0.000 1.067 139 N HN 0.211 nan 8.380 nan 0.000 0.468 140 L N 1.604 122.941 121.223 0.190 0.000 2.376 140 L HA -0.114 4.226 4.340 0.001 0.000 0.219 140 L C 1.882 178.913 176.870 0.268 0.000 1.133 140 L CA 0.742 55.699 54.840 0.195 0.000 0.816 140 L CB -0.437 41.717 42.059 0.158 0.000 0.933 140 L HN 0.716 nan 8.230 nan 0.000 0.449 141 H N -2.439 116.710 119.070 0.131 0.000 2.563 141 H HA 0.038 4.595 4.556 0.001 0.000 0.272 141 H C 1.656 177.074 175.328 0.150 0.000 1.005 141 H CA 0.462 56.612 56.048 0.170 0.000 1.171 141 H CB 0.005 29.878 29.762 0.185 0.000 1.351 141 H HN 0.197 nan 8.280 nan 0.000 0.602 142 G N 0.027 108.911 108.800 0.140 0.000 3.393 142 G HA2 0.076 4.036 3.960 0.001 0.000 0.255 142 G HA3 0.076 4.036 3.960 0.001 0.000 0.255 142 G C 0.660 175.568 174.900 0.014 0.000 1.097 142 G CA -0.296 44.785 45.100 -0.030 0.000 0.780 142 G HN 0.465 nan 8.290 nan 0.000 0.540 143 Q N -0.185 119.660 119.800 0.074 0.000 2.113 143 Q HA 0.096 4.436 4.340 0.001 0.000 0.225 143 Q C -1.172 174.922 176.000 0.158 0.000 0.786 143 Q CA -0.739 55.101 55.803 0.061 0.000 0.989 143 Q CB 1.121 29.923 28.738 0.106 0.000 1.174 143 Q HN 0.265 nan 8.270 nan 0.000 0.470 144 P HA -0.202 nan 4.420 nan 0.000 0.216 144 P C 1.346 178.708 177.300 0.102 0.000 1.157 144 P CA 1.341 64.534 63.100 0.155 0.000 0.880 144 P CB 0.136 31.948 31.700 0.188 0.000 0.791 145 V N 0.417 120.257 119.914 -0.123 0.000 2.626 145 V HA -0.176 3.945 4.120 0.001 0.000 0.252 145 V C 2.897 178.927 176.094 -0.107 0.000 1.067 145 V CA 1.779 63.942 62.300 -0.228 0.000 1.081 145 V CB -1.742 29.799 31.823 -0.470 0.000 0.686 145 V HN 0.126 nan 8.190 nan 0.000 0.468 146 A N -0.318 122.434 122.820 -0.114 0.000 1.972 146 A HA -0.145 4.175 4.320 0.001 0.000 0.219 146 A C 1.949 179.431 177.584 -0.169 0.000 1.169 146 A CA 1.635 53.522 52.037 -0.251 0.000 0.635 146 A CB -0.591 18.067 19.000 -0.570 0.000 0.810 146 A HN 0.499 nan 8.150 nan 0.000 0.446 147 F N -0.420 119.486 119.950 -0.074 0.000 2.416 147 F HA 0.107 4.634 4.527 0.001 0.000 0.296 147 F C 1.904 177.707 175.800 0.004 0.000 1.099 147 F CA 0.760 58.776 58.000 0.027 0.000 1.427 147 F CB -0.180 38.788 39.000 -0.054 0.000 1.079 147 F HN 0.078 nan 8.300 nan 0.000 0.536 148 L N -0.717 120.595 121.223 0.149 0.000 2.270 148 L HA 0.035 4.376 4.340 0.001 0.000 0.210 148 L C 0.660 177.542 176.870 0.021 0.000 1.104 148 L CA 0.266 55.147 54.840 0.067 0.000 0.804 148 L CB -0.213 41.870 42.059 0.041 0.000 0.937 148 L HN -0.032 nan 8.230 nan 0.000 0.450 149 L N 0.727 121.952 121.223 0.004 0.000 2.331 149 L HA 0.087 4.427 4.340 0.001 0.000 0.278 149 L C 1.228 178.098 176.870 0.000 0.000 1.106 149 L CA 0.010 54.844 54.840 -0.010 0.000 0.824 149 L CB 1.451 43.492 42.059 -0.029 0.000 1.142 149 L HN 0.090 nan 8.230 nan 0.000 0.443 150 K N 1.673 122.068 120.400 -0.008 0.000 2.097 150 K HA -0.172 4.148 4.320 0.001 0.000 0.206 150 K C 1.377 177.967 176.600 -0.017 0.000 1.049 150 K CA 1.241 57.520 56.287 -0.014 0.000 0.933 150 K CB 0.184 32.675 32.500 -0.014 0.000 0.717 150 K HN 0.498 nan 8.250 nan 0.000 0.442 151 E N 0.739 120.930 120.200 -0.014 0.000 2.265 151 E HA -0.102 4.249 4.350 0.001 0.000 0.196 151 E C 1.387 177.982 176.600 -0.007 0.000 0.996 151 E CA 0.817 57.208 56.400 -0.015 0.000 0.832 151 E CB 0.028 29.716 29.700 -0.019 0.000 0.756 151 E HN 0.250 nan 8.360 nan 0.000 0.491 152 L N -0.043 121.188 121.223 0.012 0.000 2.607 152 L HA 0.144 4.485 4.340 0.001 0.000 0.228 152 L C 0.892 177.804 176.870 0.071 0.000 1.123 152 L CA -0.224 54.655 54.840 0.066 0.000 0.890 152 L CB 0.140 42.251 42.059 0.086 0.000 1.103 152 L HN -0.069 nan 8.230 nan 0.000 0.468 153 K N 0.663 121.045 120.400 -0.029 0.000 2.412 153 K HA 0.223 4.544 4.320 0.001 0.000 0.281 153 K C 1.110 177.598 176.600 -0.187 0.000 1.027 153 K CA 0.960 57.151 56.287 -0.161 0.000 0.989 153 K CB 0.517 32.943 32.500 -0.123 0.000 0.935 153 K HN 0.161 nan 8.250 nan 0.000 0.475 154 G N 3.686 112.290 108.800 -0.327 0.000 2.217 154 G HA2 -0.225 3.735 3.960 0.001 0.000 0.246 154 G HA3 -0.225 3.735 3.960 0.001 0.000 0.246 154 G C 0.708 175.512 174.900 -0.160 0.000 0.990 154 G CA 0.150 45.114 45.100 -0.227 0.000 0.627 154 G HN 0.625 nan 8.290 nan 0.000 0.522 155 K N -0.131 120.209 120.400 -0.100 0.000 2.459 155 K HA 0.324 4.645 4.320 0.001 0.000 0.193 155 K C 0.663 177.350 176.600 0.145 0.000 1.030 155 K CA 0.906 57.222 56.287 0.049 0.000 1.026 155 K CB -0.175 32.398 32.500 0.121 0.000 0.809 155 K HN 0.780 nan 8.250 nan 0.000 0.504 156 F N -0.785 119.109 119.950 -0.093 0.000 2.643 156 F HA 0.610 5.138 4.527 0.001 0.000 0.314 156 F C -3.005 172.759 175.800 -0.060 0.000 1.096 156 F CA -3.392 54.556 58.000 -0.087 0.000 0.953 156 F CB 0.010 38.925 39.000 -0.141 0.000 1.345 156 F HN -0.326 nan 8.300 nan 0.000 0.468 157 P HA 0.179 nan 4.420 nan 0.000 0.275 157 P C -0.993 176.335 177.300 0.047 0.000 1.227 157 P CA -0.174 62.978 63.100 0.087 0.000 0.781 157 P CB 0.562 32.415 31.700 0.255 0.000 0.906 158 D N 1.013 121.377 120.400 -0.060 0.000 2.455 158 D HA 0.062 4.702 4.640 0.001 0.000 0.241 158 D C -0.070 176.147 176.300 -0.138 0.000 1.138 158 D CA 0.340 54.278 54.000 -0.103 0.000 0.877 158 D CB 0.744 41.487 40.800 -0.096 0.000 1.187 158 D HN -0.004 nan 8.370 nan 0.000 0.451 159 V N 4.449 124.310 119.914 -0.088 0.000 2.481 159 V HA 0.210 4.330 4.120 0.001 0.000 0.286 159 V C -2.067 173.972 176.094 -0.092 0.000 1.042 159 V CA -1.767 60.370 62.300 -0.272 0.000 0.928 159 V CB 1.460 33.324 31.823 0.067 0.000 0.986 159 V HN 0.371 nan 8.190 nan 0.000 0.462 160 P HA 0.247 nan 4.420 nan 0.000 0.261 160 P C 0.826 178.183 177.300 0.096 0.000 1.203 160 P CA 1.223 64.274 63.100 -0.082 0.000 0.767 160 P CB 0.404 32.037 31.700 -0.112 0.000 0.785 161 G N 1.951 110.793 108.800 0.070 0.000 2.163 161 G HA2 -0.266 3.695 3.960 0.001 0.000 0.213 161 G HA3 -0.266 3.695 3.960 0.001 0.000 0.213 161 G C 0.310 175.104 174.900 -0.176 0.000 0.991 161 G CA -0.476 44.611 45.100 -0.022 0.000 0.653 161 G HN 0.446 nan 8.290 nan 0.000 0.518 162 F N 1.295 121.254 119.950 0.014 0.000 2.724 162 F HA 0.258 4.785 4.527 0.001 0.000 0.310 162 F C 2.141 177.736 175.800 -0.341 0.000 1.107 162 F CA 0.653 58.511 58.000 -0.236 0.000 1.218 162 F CB 0.705 39.669 39.000 -0.060 0.000 1.042 162 F HN 0.232 nan 8.300 nan 0.000 0.540 163 S N 0.546 116.245 115.700 -0.002 0.000 2.469 163 S HA -0.185 4.285 4.470 0.001 0.000 0.238 163 S C 1.742 176.339 174.600 -0.004 0.000 0.998 163 S CA 0.781 58.981 58.200 -0.000 0.000 0.957 163 S CB -0.846 62.384 63.200 0.050 0.000 0.764 163 S HN 0.664 nan 8.310 nan 0.000 0.514 164 W N 1.711 123.032 121.300 0.036 0.000 2.937 164 W HA 0.361 5.021 4.660 0.001 0.000 0.245 164 W C -0.515 176.035 176.519 0.052 0.000 1.306 164 W CA -0.476 56.881 57.345 0.020 0.000 1.470 164 W CB -0.876 28.573 29.460 -0.020 0.000 1.132 164 W HN -0.000 nan 8.180 nan 0.000 0.675 165 V N 2.751 122.305 119.914 -0.600 0.000 2.465 165 V HA 0.316 4.436 4.120 0.001 0.000 0.279 165 V C 0.147 176.149 176.094 -0.154 0.000 1.045 165 V CA 0.168 62.158 62.300 -0.515 0.000 0.938 165 V CB 1.251 32.708 31.823 -0.611 0.000 0.986 165 V HN -0.093 nan 8.190 nan 0.000 0.467 166 T N 6.438 120.955 114.554 -0.061 0.000 2.812 166 T HA 0.417 4.767 4.350 0.001 0.000 0.282 166 T C -2.628 172.070 174.700 -0.004 0.000 0.990 166 T CA -1.120 60.968 62.100 -0.019 0.000 0.960 166 T CB 1.802 70.678 68.868 0.014 0.000 0.948 166 T HN 0.435 nan 8.240 nan 0.000 0.438 167 P HA 0.076 nan 4.420 nan 0.000 0.261 167 P C 0.613 177.917 177.300 0.007 0.000 1.183 167 P CA -0.172 62.930 63.100 0.004 0.000 0.761 167 P CB 0.142 31.836 31.700 -0.009 0.000 0.785 168 C N 3.187 122.496 119.300 0.014 0.000 2.964 168 C HA 0.361 4.821 4.460 0.001 0.000 0.358 168 C C 1.017 176.007 174.990 0.001 0.000 1.289 168 C CA -0.387 58.639 59.018 0.012 0.000 1.856 168 C CB -1.179 26.575 27.740 0.022 0.000 2.488 168 C HN 0.535 nan 8.230 nan 0.000 0.604 169 I N 1.052 121.621 120.570 -0.003 0.000 2.392 169 I HA 0.610 4.781 4.170 0.001 0.000 0.295 169 I C -0.040 176.071 176.117 -0.010 0.000 0.985 169 I CA -0.125 61.170 61.300 -0.009 0.000 1.221 169 I CB 1.550 39.541 38.000 -0.016 0.000 1.366 169 I HN 0.114 nan 8.210 nan 0.000 0.467 170 S N 4.186 119.882 115.700 -0.007 0.000 2.610 170 S HA 0.542 5.012 4.470 0.001 0.000 0.273 170 S C 1.265 175.867 174.600 0.003 0.000 1.274 170 S CA -0.031 58.166 58.200 -0.005 0.000 1.023 170 S CB 1.613 64.809 63.200 -0.006 0.000 0.962 170 S HN 0.914 nan 8.310 nan 0.000 0.523 171 A N 3.121 125.944 122.820 0.005 0.000 2.234 171 A HA -0.048 4.273 4.320 0.001 0.000 0.216 171 A C 1.768 179.391 177.584 0.064 0.000 1.167 171 A CA 1.675 53.724 52.037 0.019 0.000 0.698 171 A CB -0.622 18.383 19.000 0.008 0.000 0.779 171 A HN 0.918 nan 8.150 nan 0.000 0.475 172 K N -1.735 118.703 120.400 0.063 0.000 2.358 172 K HA 0.150 4.471 4.320 0.001 0.000 0.200 172 K C -0.485 176.164 176.600 0.081 0.000 1.030 172 K CA 0.301 56.653 56.287 0.108 0.000 1.097 172 K CB 0.362 32.874 32.500 0.021 0.000 0.862 172 K HN 0.115 nan 8.250 nan 0.000 0.534 173 D N 1.308 121.746 120.400 0.062 0.000 2.402 173 D HA 0.188 4.828 4.640 0.001 0.000 0.216 173 D C -0.263 176.085 176.300 0.081 0.000 1.128 173 D CA 0.049 54.079 54.000 0.050 0.000 0.833 173 D CB 0.768 41.576 40.800 0.014 0.000 0.971 173 D HN 0.324 nan 8.370 nan 0.000 0.503 174 I N 0.450 121.079 120.570 0.097 0.000 2.686 174 I HA 0.325 4.496 4.170 0.001 0.000 0.295 174 I C -1.659 174.489 176.117 0.051 0.000 1.114 174 I CA -0.785 60.535 61.300 0.034 0.000 1.038 174 I CB 2.442 40.369 38.000 -0.123 0.000 1.238 174 I HN -0.413 nan 8.210 nan 0.000 0.420 175 V N 7.049 126.995 119.914 0.052 0.000 2.588 175 V HA 0.428 4.548 4.120 0.001 0.000 0.304 175 V C -1.188 174.972 176.094 0.108 0.000 1.042 175 V CA -0.484 61.880 62.300 0.107 0.000 0.877 175 V CB 1.869 33.818 31.823 0.209 0.000 0.996 175 V HN 0.538 nan 8.190 nan 0.000 0.425 176 Y N 4.567 124.992 120.300 0.209 0.000 2.334 176 Y HA 0.693 5.244 4.550 0.001 0.000 0.328 176 Y C 0.221 176.281 175.900 0.266 0.000 1.130 176 Y CA -0.593 57.651 58.100 0.240 0.000 1.163 176 Y CB 1.564 40.131 38.460 0.178 0.000 1.207 176 Y HN 0.403 nan 8.280 nan 0.000 0.471 177 I N 1.725 122.521 120.570 0.376 0.000 2.512 177 I HA 0.452 4.623 4.170 0.001 0.000 0.287 177 I C 0.406 176.606 176.117 0.139 0.000 1.069 177 I CA -0.490 60.951 61.300 0.235 0.000 1.056 177 I CB 2.081 40.134 38.000 0.088 0.000 1.229 177 I HN 0.818 nan 8.210 nan 0.000 0.429 178 G N 5.120 113.995 108.800 0.125 0.000 2.184 178 G HA2 -0.175 3.785 3.960 0.001 0.000 0.206 178 G HA3 -0.175 3.785 3.960 0.001 0.000 0.206 178 G C 0.128 175.045 174.900 0.029 0.000 0.995 178 G CA -0.693 44.440 45.100 0.056 0.000 0.651 178 G HN 0.463 nan 8.290 nan 0.000 0.511 179 L N 0.513 121.761 121.223 0.043 0.000 2.559 179 L HA 0.327 4.668 4.340 0.001 0.000 0.282 179 L C 1.710 178.543 176.870 -0.062 0.000 1.232 179 L CA 1.333 56.143 54.840 -0.051 0.000 0.885 179 L CB 0.294 42.279 42.059 -0.123 0.000 1.131 179 L HN 0.595 nan 8.230 nan 0.000 0.498 180 R N 0.089 120.525 120.500 -0.106 0.000 2.395 180 R HA 0.176 4.516 4.340 0.001 0.000 0.280 180 R C -0.730 175.521 176.300 -0.081 0.000 0.742 180 R CA -0.424 55.628 56.100 -0.080 0.000 0.969 180 R CB 0.144 30.413 30.300 -0.052 0.000 1.679 180 R HN 0.501 nan 8.270 nan 0.000 0.480 181 D N 1.388 121.732 120.400 -0.095 0.000 2.586 181 D HA 0.226 4.867 4.640 0.001 0.000 0.254 181 D C -1.352 174.971 176.300 0.039 0.000 1.248 181 D CA -0.268 53.730 54.000 -0.005 0.000 0.843 181 D CB 1.609 42.454 40.800 0.074 0.000 1.332 181 D HN 0.051 nan 8.370 nan 0.000 0.523 182 V N 2.005 121.896 119.914 -0.038 0.000 2.435 182 V HA 0.435 4.556 4.120 0.001 0.000 0.290 182 V C 0.355 176.429 176.094 -0.034 0.000 1.030 182 V CA -0.883 61.386 62.300 -0.053 0.000 0.881 182 V CB 1.823 33.575 31.823 -0.118 0.000 0.983 182 V HN 0.305 nan 8.190 nan 0.000 0.445 183 D N 5.082 125.470 120.400 -0.020 0.000 2.339 183 D HA 0.262 4.902 4.640 0.001 0.000 0.245 183 D C -1.495 174.810 176.300 0.009 0.000 1.115 183 D CA -1.725 52.267 54.000 -0.013 0.000 0.917 183 D CB 1.641 42.431 40.800 -0.018 0.000 1.192 183 D HN 0.227 nan 8.370 nan 0.000 0.428 184 P HA -0.137 nan 4.420 nan 0.000 0.216 184 P C 1.306 178.647 177.300 0.068 0.000 1.154 184 P CA 1.575 64.698 63.100 0.039 0.000 0.865 184 P CB 0.230 31.930 31.700 -0.000 0.000 0.789 185 G N -0.290 108.525 108.800 0.025 0.000 2.421 185 G HA2 -0.241 3.720 3.960 0.001 0.000 0.216 185 G HA3 -0.241 3.720 3.960 0.001 0.000 0.216 185 G C 1.445 176.376 174.900 0.051 0.000 1.171 185 G CA 0.680 45.799 45.100 0.032 0.000 0.775 185 G HN 0.282 nan 8.290 nan 0.000 0.543 186 E N -0.529 119.671 120.200 -0.000 0.000 2.051 186 E HA -0.160 4.190 4.350 0.001 0.000 0.192 186 E C 2.189 178.753 176.600 -0.061 0.000 0.991 186 E CA 0.824 57.192 56.400 -0.053 0.000 0.799 186 E CB -0.363 29.284 29.700 -0.088 0.000 0.748 186 E HN 0.560 nan 8.360 nan 0.000 0.449 187 H N -0.246 118.764 119.070 -0.101 0.000 2.387 187 H HA -0.201 4.356 4.556 0.001 0.000 0.299 187 H C 2.063 177.359 175.328 -0.053 0.000 1.099 187 H CA 1.663 57.636 56.048 -0.125 0.000 1.315 187 H CB -0.050 29.654 29.762 -0.098 0.000 1.380 187 H HN 0.232 nan 8.280 nan 0.000 0.513 188 Y N 1.192 121.398 120.300 -0.156 0.000 2.181 188 Y HA -0.162 4.389 4.550 0.000 0.000 0.288 188 Y C 2.546 178.345 175.900 -0.168 0.000 1.146 188 Y CA 1.509 59.512 58.100 -0.161 0.000 1.164 188 Y CB -0.510 37.910 38.460 -0.067 0.000 0.982 188 Y HN 0.141 nan 8.280 nan 0.000 0.515 189 I N 0.526 121.000 120.570 -0.160 0.000 2.179 189 I HA -0.293 3.878 4.170 0.001 0.000 0.242 189 I C 2.485 178.459 176.117 -0.238 0.000 1.088 189 I CA 1.873 63.047 61.300 -0.210 0.000 1.357 189 I CB -0.532 37.409 38.000 -0.098 0.000 1.051 189 I HN 0.378 nan 8.210 nan 0.000 0.409 190 I N -1.422 119.008 120.570 -0.234 0.000 2.493 190 I HA -0.168 4.002 4.170 0.001 0.000 0.254 190 I C 2.368 178.383 176.117 -0.170 0.000 1.160 190 I CA 1.332 62.527 61.300 -0.175 0.000 1.445 190 I CB -0.370 37.495 38.000 -0.225 0.000 1.086 190 I HN 0.048 nan 8.210 nan 0.000 0.433 191 K N 1.645 121.859 120.400 -0.310 0.000 2.031 191 K HA -0.054 4.267 4.320 0.001 0.000 0.205 191 K C 2.383 178.822 176.600 -0.268 0.000 1.049 191 K CA 2.189 58.309 56.287 -0.277 0.000 0.939 191 K CB -0.792 31.470 32.500 -0.396 0.000 0.717 191 K HN 0.603 nan 8.250 nan 0.000 0.438 192 T N -0.087 114.218 114.554 -0.415 0.000 2.777 192 T HA -0.093 4.258 4.350 0.001 0.000 0.266 192 T C 1.735 176.302 174.700 -0.223 0.000 1.040 192 T CA 0.805 62.671 62.100 -0.390 0.000 1.141 192 T CB -0.217 68.255 68.868 -0.661 0.000 0.868 192 T HN -0.075 nan 8.240 nan 0.000 0.444 193 L N 1.522 122.632 121.223 -0.189 0.000 2.599 193 L HA 0.435 4.775 4.340 0.001 0.000 0.230 193 L C 1.916 178.749 176.870 -0.061 0.000 1.141 193 L CA 0.540 55.317 54.840 -0.104 0.000 0.877 193 L CB -1.070 40.938 42.059 -0.084 0.000 1.009 193 L HN 0.634 nan 8.230 nan 0.000 0.447 194 G N 0.402 109.159 108.800 -0.071 0.000 2.305 194 G HA2 -0.311 3.649 3.960 0.001 0.000 0.287 194 G HA3 -0.311 3.649 3.960 0.001 0.000 0.287 194 G C 0.472 175.368 174.900 -0.007 0.000 1.036 194 G CA 0.155 45.231 45.100 -0.040 0.000 0.887 194 G HN 0.352 nan 8.290 nan 0.000 0.505 195 I N -0.326 120.258 120.570 0.024 0.000 2.588 195 I HA 0.183 4.354 4.170 0.001 0.000 0.283 195 I C 0.890 177.033 176.117 0.043 0.000 1.119 195 I CA -0.530 60.816 61.300 0.076 0.000 1.419 195 I CB 0.892 38.980 38.000 0.147 0.000 1.394 195 I HN 0.012 nan 8.210 nan 0.000 0.562 196 K N 7.205 127.542 120.400 -0.104 0.000 2.322 196 K HA 0.232 4.552 4.320 0.001 0.000 0.283 196 K C -1.187 175.322 176.600 -0.152 0.000 1.042 196 K CA 0.191 56.230 56.287 -0.415 0.000 0.958 196 K CB 0.260 32.219 32.500 -0.901 0.000 0.984 196 K HN 0.424 nan 8.250 nan 0.000 0.473 197 Y N 1.227 121.330 120.300 -0.329 0.000 2.581 197 Y HA 0.584 5.134 4.550 0.000 0.000 0.337 197 Y C -1.585 174.060 175.900 -0.426 0.000 1.108 197 Y CA -1.619 56.390 58.100 -0.152 0.000 1.033 197 Y CB 0.899 39.336 38.460 -0.037 0.000 1.318 197 Y HN 0.305 nan 8.280 nan 0.000 0.459 198 F N 2.545 122.610 119.950 0.193 0.000 2.552 198 F HA 0.515 5.042 4.527 0.000 0.000 0.369 198 F C 0.462 176.364 175.800 0.171 0.000 1.112 198 F CA -0.698 57.364 58.000 0.103 0.000 1.129 198 F CB 1.412 40.423 39.000 0.017 0.000 1.360 198 F HN 0.727 nan 8.300 nan 0.000 0.473 199 S N 2.133 118.038 115.700 0.342 0.000 2.617 199 S HA 0.139 4.610 4.470 0.001 0.000 0.259 199 S C 1.492 176.179 174.600 0.146 0.000 1.301 199 S CA -0.747 57.567 58.200 0.190 0.000 0.984 199 S CB 0.702 63.979 63.200 0.128 0.000 0.954 199 S HN 0.497 nan 8.310 nan 0.000 0.572 200 M N 0.807 120.456 119.600 0.081 0.000 2.267 200 M HA -0.074 4.406 4.480 0.001 0.000 0.263 200 M C 2.151 178.491 176.300 0.068 0.000 1.063 200 M CA 1.421 56.760 55.300 0.065 0.000 1.090 200 M CB -2.363 30.259 32.600 0.038 0.000 1.392 200 M HN 0.837 nan 8.290 nan 0.000 0.422 201 T N 0.242 114.839 114.554 0.071 0.000 2.746 201 T HA -0.136 4.215 4.350 0.001 0.000 0.267 201 T C 1.719 176.467 174.700 0.079 0.000 1.039 201 T CA 1.456 63.594 62.100 0.063 0.000 1.142 201 T CB -0.064 68.839 68.868 0.059 0.000 0.866 201 T HN 0.304 nan 8.240 nan 0.000 0.444 202 E N 0.602 120.874 120.200 0.119 0.000 2.106 202 E HA -0.032 4.318 4.350 0.001 0.000 0.192 202 E C 2.304 178.991 176.600 0.146 0.000 0.984 202 E CA 0.452 56.944 56.400 0.154 0.000 0.806 202 E CB -0.510 29.338 29.700 0.246 0.000 0.750 202 E HN 0.267 nan 8.360 nan 0.000 0.458 203 V N 1.504 121.492 119.914 0.123 0.000 2.358 203 V HA -0.222 3.898 4.120 0.001 0.000 0.246 203 V C 1.475 177.585 176.094 0.028 0.000 1.047 203 V CA 1.846 64.179 62.300 0.054 0.000 1.035 203 V CB -0.458 31.390 31.823 0.041 0.000 0.658 203 V HN 0.205 nan 8.190 nan 0.000 0.452 204 D N 0.116 120.539 120.400 0.037 0.000 2.117 204 D HA -0.178 4.463 4.640 0.001 0.000 0.197 204 D C 2.123 178.434 176.300 0.019 0.000 0.987 204 D CA 1.503 55.517 54.000 0.023 0.000 0.829 204 D CB -0.158 40.658 40.800 0.027 0.000 0.961 204 D HN 0.460 nan 8.370 nan 0.000 0.460 205 K N 0.649 121.067 120.400 0.031 0.000 1.985 205 K HA -0.081 4.239 4.320 0.001 0.000 0.210 205 K C 2.181 178.793 176.600 0.019 0.000 1.047 205 K CA 0.909 57.212 56.287 0.027 0.000 0.932 205 K CB -0.120 32.402 32.500 0.038 0.000 0.716 205 K HN 0.101 nan 8.250 nan 0.000 0.439 206 L N -0.068 121.171 121.223 0.027 0.000 2.270 206 L HA 0.173 4.514 4.340 0.001 0.000 0.210 206 L C 0.935 177.788 176.870 -0.028 0.000 1.104 206 L CA 0.344 55.189 54.840 0.009 0.000 0.804 206 L CB -0.417 41.660 42.059 0.030 0.000 0.937 206 L HN 0.590 nan 8.230 nan 0.000 0.450 207 G N 0.323 109.099 108.800 -0.040 0.000 2.692 207 G HA2 -0.223 3.737 3.960 0.001 0.000 0.686 207 G HA3 -0.223 3.737 3.960 0.001 0.000 0.686 207 G C -0.052 174.777 174.900 -0.119 0.000 1.243 207 G CA -0.271 44.781 45.100 -0.080 0.000 0.782 207 G HN -0.002 nan 8.290 nan 0.000 0.625 208 I N 2.042 122.514 120.570 -0.164 0.000 2.614 208 I HA 0.133 4.303 4.170 0.001 0.000 0.258 208 I C 2.481 178.495 176.117 -0.170 0.000 1.189 208 I CA 2.727 63.924 61.300 -0.171 0.000 1.462 208 I CB -0.523 37.382 38.000 -0.158 0.000 1.092 208 I HN 0.903 nan 8.210 nan 0.000 0.442 209 G N 0.105 108.743 108.800 -0.271 0.000 2.433 209 G HA2 -0.332 3.629 3.960 0.001 0.000 0.216 209 G HA3 -0.332 3.629 3.960 0.001 0.000 0.216 209 G C 1.727 176.616 174.900 -0.017 0.000 1.186 209 G CA 0.990 46.019 45.100 -0.118 0.000 0.779 209 G HN 0.330 nan 8.290 nan 0.000 0.543 210 K N 0.425 120.781 120.400 -0.073 0.000 2.097 210 K HA 0.025 4.345 4.320 0.001 0.000 0.205 210 K C 2.474 178.972 176.600 -0.170 0.000 1.050 210 K CA 1.097 57.343 56.287 -0.070 0.000 0.938 210 K CB -0.664 31.811 32.500 -0.042 0.000 0.718 210 K HN 0.157 nan 8.250 nan 0.000 0.442 211 V N 0.938 120.682 119.914 -0.283 0.000 2.324 211 V HA -0.293 3.827 4.120 0.001 0.000 0.250 211 V C 2.312 177.990 176.094 -0.694 0.000 1.060 211 V CA 1.849 63.741 62.300 -0.680 0.000 1.042 211 V CB -0.506 30.939 31.823 -0.630 0.000 0.650 211 V HN 0.360 nan 8.190 nan 0.000 0.450 212 M N -0.809 118.540 119.600 -0.418 0.000 2.288 212 M HA -0.061 4.420 4.480 0.001 0.000 0.266 212 M C 2.107 178.100 176.300 -0.513 0.000 1.072 212 M CA 1.252 56.211 55.300 -0.568 0.000 1.132 212 M CB -1.116 31.247 32.600 -0.395 0.000 1.386 212 M HN 0.462 nan 8.290 nan 0.000 0.432 213 E N 0.344 120.429 120.200 -0.191 0.000 2.051 213 E HA -0.184 4.167 4.350 0.001 0.000 0.192 213 E C 1.947 178.548 176.600 0.001 0.000 0.991 213 E CA 1.115 57.504 56.400 -0.018 0.000 0.799 213 E CB -0.079 29.637 29.700 0.027 0.000 0.748 213 E HN 0.589 nan 8.360 nan 0.000 0.449 214 E N 0.185 120.358 120.200 -0.046 0.000 2.072 214 E HA -0.120 4.231 4.350 0.001 0.000 0.191 214 E C 2.180 178.864 176.600 0.140 0.000 0.985 214 E CA 1.213 57.668 56.400 0.091 0.000 0.801 214 E CB -0.030 29.792 29.700 0.202 0.000 0.750 214 E HN 0.141 nan 8.360 nan 0.000 0.452 215 T N 0.927 115.438 114.554 -0.072 0.000 2.684 215 T HA -0.158 4.192 4.350 0.001 0.000 0.267 215 T C 1.444 176.236 174.700 0.153 0.000 1.036 215 T CA 1.211 63.313 62.100 0.003 0.000 1.148 215 T CB -0.250 68.419 68.868 -0.331 0.000 0.863 215 T HN 0.073 nan 8.240 nan 0.000 0.436 216 F N 1.518 121.518 119.950 0.084 0.000 2.206 216 F HA 0.051 4.579 4.527 0.001 0.000 0.298 216 F C 2.837 178.685 175.800 0.080 0.000 1.090 216 F CA 0.146 58.185 58.000 0.066 0.000 1.323 216 F CB -1.268 37.745 39.000 0.021 0.000 1.028 216 F HN 0.076 nan 8.300 nan 0.000 0.492 217 S N -0.703 115.162 115.700 0.275 0.000 2.356 217 S HA -0.253 4.218 4.470 0.001 0.000 0.223 217 S C 1.949 176.660 174.600 0.186 0.000 1.032 217 S CA 1.284 59.597 58.200 0.188 0.000 1.005 217 S CB -0.806 62.487 63.200 0.156 0.000 0.867 217 S HN 0.450 nan 8.310 nan 0.000 0.449 218 Y N 1.893 122.260 120.300 0.113 0.000 2.165 218 Y HA -0.104 4.447 4.550 0.001 0.000 0.286 218 Y C 1.864 177.817 175.900 0.088 0.000 1.155 218 Y CA 1.440 59.594 58.100 0.090 0.000 1.164 218 Y CB -0.245 38.276 38.460 0.102 0.000 0.978 218 Y HN 0.154 nan 8.280 nan 0.000 0.513 219 L N -0.987 120.355 121.223 0.199 0.000 2.168 219 L HA -0.044 4.297 4.340 0.001 0.000 0.203 219 L C 1.451 178.345 176.870 0.041 0.000 1.078 219 L CA 0.742 55.641 54.840 0.099 0.000 0.780 219 L CB -0.178 42.022 42.059 0.235 0.000 0.939 219 L HN 0.168 nan 8.230 nan 0.000 0.451 220 L N -0.924 120.350 121.223 0.085 0.000 2.818 220 L HA 0.258 4.598 4.340 0.001 0.000 0.243 220 L C 2.060 178.936 176.870 0.011 0.000 1.185 220 L CA -0.096 54.758 54.840 0.022 0.000 0.988 220 L CB -0.060 41.991 42.059 -0.013 0.000 1.292 220 L HN 0.102 nan 8.230 nan 0.000 0.519 221 G N 1.971 110.782 108.800 0.017 0.000 2.434 221 G HA2 -0.249 3.711 3.960 0.001 0.000 0.214 221 G HA3 -0.249 3.711 3.960 0.001 0.000 0.214 221 G C 1.734 176.627 174.900 -0.012 0.000 1.202 221 G CA 0.963 46.071 45.100 0.012 0.000 0.788 221 G HN 0.478 nan 8.290 nan 0.000 0.539 222 R N -0.801 119.678 120.500 -0.034 0.000 2.127 222 R HA 0.286 4.627 4.340 0.001 0.000 0.217 222 R C 0.197 176.479 176.300 -0.031 0.000 1.074 222 R CA 0.713 56.793 56.100 -0.034 0.000 0.991 222 R CB 0.093 30.364 30.300 -0.048 0.000 0.895 222 R HN 0.063 nan 8.270 nan 0.000 0.450 223 K N 0.905 121.285 120.400 -0.034 0.000 2.501 223 K HA 0.337 4.657 4.320 0.001 0.000 0.252 223 K C -1.139 175.444 176.600 -0.029 0.000 0.934 223 K CA -0.903 55.367 56.287 -0.029 0.000 0.797 223 K CB 2.009 34.492 32.500 -0.028 0.000 1.270 223 K HN -0.113 nan 8.250 nan 0.000 0.431 224 K N 3.006 123.387 120.400 -0.031 0.000 2.205 224 K HA 0.401 4.721 4.320 0.001 0.000 0.279 224 K C 0.469 177.050 176.600 -0.032 0.000 1.027 224 K CA -0.318 55.945 56.287 -0.041 0.000 0.932 224 K CB 1.257 33.728 32.500 -0.049 0.000 1.032 224 K HN 0.761 nan 8.250 nan 0.000 0.466 225 R N 0.884 121.361 120.500 -0.037 0.000 2.747 225 R HA 0.493 4.833 4.340 0.001 0.000 0.272 225 R C -3.011 173.262 176.300 -0.046 0.000 1.032 225 R CA -1.997 54.086 56.100 -0.028 0.000 0.896 225 R CB 0.075 30.368 30.300 -0.013 0.000 1.253 225 R HN 0.170 nan 8.270 nan 0.000 0.461 226 P HA 0.179 nan 4.420 nan 0.000 0.269 226 P C -0.654 176.635 177.300 -0.018 0.000 1.209 226 P CA -0.025 63.021 63.100 -0.090 0.000 0.776 226 P CB 0.499 32.062 31.700 -0.229 0.000 0.876 227 I N 2.077 122.662 120.570 0.025 0.000 2.441 227 I HA 0.312 4.482 4.170 0.001 0.000 0.295 227 I C 0.127 176.351 176.117 0.178 0.000 0.994 227 I CA -0.602 60.749 61.300 0.085 0.000 1.144 227 I CB 1.334 39.366 38.000 0.053 0.000 1.314 227 I HN 0.430 nan 8.210 nan 0.000 0.445 228 H N 6.102 125.250 119.070 0.131 0.000 2.539 228 H HA 0.528 5.084 4.556 0.001 0.000 0.332 228 H C -1.477 173.941 175.328 0.151 0.000 1.031 228 H CA -0.724 55.448 56.048 0.206 0.000 1.206 228 H CB 1.554 31.451 29.762 0.224 0.000 1.446 228 H HN 0.419 nan 8.280 nan 0.000 0.496 229 L N 4.644 125.812 121.223 -0.091 0.000 2.280 229 L HA 0.424 4.764 4.340 0.001 0.000 0.287 229 L C -0.788 176.086 176.870 0.007 0.000 1.023 229 L CA -0.057 54.800 54.840 0.027 0.000 0.819 229 L CB 1.382 43.445 42.059 0.006 0.000 1.212 229 L HN 0.570 nan 8.230 nan 0.000 0.420 230 S N 5.304 121.060 115.700 0.093 0.000 2.461 230 S HA 0.481 4.952 4.470 0.001 0.000 0.322 230 S C -0.998 173.487 174.600 -0.191 0.000 1.063 230 S CA -0.376 57.802 58.200 -0.036 0.000 1.120 230 S CB -0.107 62.944 63.200 -0.249 0.000 0.968 230 S HN 0.435 nan 8.310 nan 0.000 0.467 231 F N 4.836 124.643 119.950 -0.239 0.000 2.332 231 F HA 0.374 4.901 4.527 0.000 0.000 0.368 231 F C -0.002 175.621 175.800 -0.296 0.000 1.110 231 F CA -1.414 56.453 58.000 -0.223 0.000 1.087 231 F CB 0.860 39.775 39.000 -0.142 0.000 1.235 231 F HN 0.445 nan 8.300 nan 0.000 0.470 232 D N 4.861 125.186 120.400 -0.125 0.000 2.316 232 D HA 0.095 4.735 4.640 0.001 0.000 0.245 232 D C 1.369 177.794 176.300 0.209 0.000 1.171 232 D CA -0.091 53.852 54.000 -0.095 0.000 0.856 232 D CB 1.585 42.349 40.800 -0.059 0.000 1.090 232 D HN 0.442 nan 8.370 nan 0.000 0.476 233 V N 1.982 122.042 119.914 0.242 0.000 2.688 233 V HA -0.232 3.888 4.120 0.001 0.000 0.256 233 V C 1.349 177.586 176.094 0.238 0.000 1.084 233 V CA 1.934 64.405 62.300 0.285 0.000 1.103 233 V CB -0.830 31.079 31.823 0.143 0.000 0.688 233 V HN 0.564 nan 8.190 nan 0.000 0.480 234 D N 1.176 121.683 120.400 0.179 0.000 2.352 234 D HA 0.091 4.731 4.640 0.001 0.000 0.232 234 D C 1.882 178.244 176.300 0.104 0.000 1.055 234 D CA 0.872 54.967 54.000 0.157 0.000 0.891 234 D CB -0.372 40.542 40.800 0.190 0.000 0.897 234 D HN 0.446 nan 8.370 nan 0.000 0.529 235 G N -0.002 108.851 108.800 0.087 0.000 2.484 235 G HA2 0.052 4.013 3.960 0.001 0.000 0.218 235 G HA3 0.052 4.013 3.960 0.001 0.000 0.218 235 G C 0.722 175.660 174.900 0.064 0.000 1.130 235 G CA 0.001 45.099 45.100 -0.002 0.000 0.784 235 G HN 0.271 nan 8.290 nan 0.000 0.543 236 L N 0.549 121.873 121.223 0.168 0.000 2.360 236 L HA 0.287 4.627 4.340 0.001 0.000 0.271 236 L C 0.068 177.084 176.870 0.243 0.000 1.057 236 L CA -0.865 54.104 54.840 0.215 0.000 0.803 236 L CB 1.301 43.521 42.059 0.268 0.000 1.207 236 L HN 0.079 nan 8.230 nan 0.000 0.445 237 D N 2.371 122.964 120.400 0.323 0.000 2.472 237 D HA -0.006 4.634 4.640 0.001 0.000 0.237 237 D C -1.776 174.654 176.300 0.216 0.000 1.141 237 D CA -1.050 53.110 54.000 0.267 0.000 0.875 237 D CB 1.840 42.823 40.800 0.306 0.000 1.192 237 D HN 0.252 nan 8.370 nan 0.000 0.450 238 P HA -0.113 nan 4.420 nan 0.000 0.223 238 P C 1.240 178.515 177.300 -0.041 0.000 1.144 238 P CA 0.448 63.576 63.100 0.047 0.000 0.783 238 P CB 0.291 32.010 31.700 0.032 0.000 0.771 239 V N -2.403 117.395 119.914 -0.193 0.000 2.970 239 V HA -0.134 3.986 4.120 0.001 0.000 0.260 239 V C 1.512 177.292 176.094 -0.523 0.000 1.100 239 V CA 1.594 63.641 62.300 -0.422 0.000 1.122 239 V CB -1.051 30.372 31.823 -0.668 0.000 0.721 239 V HN 0.058 nan 8.190 nan 0.000 0.483 240 F N 0.174 120.166 119.950 0.070 0.000 2.490 240 F HA 0.124 4.651 4.527 0.000 0.000 0.280 240 F C 1.621 177.474 175.800 0.090 0.000 1.030 240 F CA 0.855 58.911 58.000 0.092 0.000 1.367 240 F CB -0.400 38.698 39.000 0.164 0.000 1.131 240 F HN 0.104 nan 8.300 nan 0.000 0.632 241 T N -1.817 112.895 114.554 0.262 0.000 3.390 241 T HA 0.339 4.690 4.350 0.001 0.000 0.315 241 T C -2.353 172.419 174.700 0.119 0.000 1.799 241 T CA -1.797 60.410 62.100 0.178 0.000 1.553 241 T CB 0.718 69.702 68.868 0.193 0.000 1.002 241 T HN -0.154 nan 8.240 nan 0.000 0.715 242 P HA 0.091 nan 4.420 nan 0.000 0.217 242 P C 0.837 178.172 177.300 0.059 0.000 1.151 242 P CA 0.489 63.621 63.100 0.053 0.000 0.828 242 P CB -0.067 31.648 31.700 0.024 0.000 0.788 243 A N -0.229 122.627 122.820 0.060 0.000 3.026 243 A HA 0.344 4.665 4.320 0.001 0.000 0.272 243 A C 0.319 177.945 177.584 0.070 0.000 1.782 243 A CA 0.620 52.691 52.037 0.057 0.000 1.451 243 A CB -1.405 17.624 19.000 0.048 0.000 1.081 243 A HN 0.125 nan 8.150 nan 0.000 0.611 244 T N -0.750 113.852 114.554 0.080 0.000 2.868 244 T HA 0.512 4.863 4.350 0.001 0.000 0.306 244 T C 1.297 176.058 174.700 0.102 0.000 1.224 244 T CA 0.271 62.430 62.100 0.098 0.000 1.012 244 T CB 1.347 70.287 68.868 0.120 0.000 1.221 244 T HN 0.509 nan 8.240 nan 0.000 0.499 245 G N 0.791 109.662 108.800 0.119 0.000 2.422 245 G HA2 0.079 4.040 3.960 0.001 0.000 0.218 245 G HA3 0.079 4.040 3.960 0.001 0.000 0.218 245 G C 0.535 175.511 174.900 0.126 0.000 1.140 245 G CA 0.784 45.955 45.100 0.118 0.000 0.775 245 G HN 0.708 nan 8.290 nan 0.000 0.545 246 T N 2.600 117.247 114.554 0.155 0.000 3.466 246 T HA 0.366 4.717 4.350 0.001 0.000 0.297 246 T C -2.752 172.078 174.700 0.216 0.000 1.640 246 T CA -0.960 61.237 62.100 0.162 0.000 1.631 246 T CB 2.068 70.994 68.868 0.097 0.000 0.928 246 T HN 0.096 nan 8.240 nan 0.000 0.688 247 P HA 0.405 nan 4.420 nan 0.000 0.275 247 P C -0.800 176.568 177.300 0.113 0.000 1.228 247 P CA -0.299 62.877 63.100 0.127 0.000 0.786 247 P CB 1.333 33.087 31.700 0.090 0.000 0.927 248 V N 3.276 123.240 119.914 0.084 0.000 2.569 248 V HA 0.159 4.279 4.120 0.001 0.000 0.301 248 V C 0.732 176.848 176.094 0.037 0.000 1.044 248 V CA -0.997 61.334 62.300 0.053 0.000 0.874 248 V CB 1.793 33.626 31.823 0.017 0.000 1.002 248 V HN 0.565 nan 8.190 nan 0.000 0.424 249 V N 2.250 122.183 119.914 0.032 0.000 3.287 249 V HA 0.716 4.837 4.120 0.001 0.000 0.306 249 V C 1.238 177.351 176.094 0.031 0.000 1.103 249 V CA 0.826 63.144 62.300 0.030 0.000 1.159 249 V CB 0.652 32.486 31.823 0.019 0.000 1.036 249 V HN 2.132 nan 8.190 nan 0.000 0.487 250 G N 1.422 110.246 108.800 0.041 0.000 2.160 250 G HA2 -0.035 3.926 3.960 0.001 0.000 0.244 250 G HA3 -0.035 3.926 3.960 0.001 0.000 0.244 250 G C 0.506 175.441 174.900 0.057 0.000 1.022 250 G CA 0.273 45.400 45.100 0.045 0.000 0.741 250 G HN 1.873 nan 8.290 nan 0.000 0.508 251 G N -1.139 107.712 108.800 0.084 0.000 2.563 251 G HA2 0.640 4.600 3.960 0.001 0.000 0.283 251 G HA3 0.640 4.600 3.960 0.001 0.000 0.283 251 G C 0.575 175.546 174.900 0.119 0.000 1.309 251 G CA -0.959 44.197 45.100 0.094 0.000 1.022 251 G HN 0.703 nan 8.290 nan 0.000 0.501 252 L N 0.623 121.904 121.223 0.097 0.000 2.485 252 L HA 0.194 4.535 4.340 0.001 0.000 0.275 252 L C 1.393 178.319 176.870 0.093 0.000 1.207 252 L CA -0.314 54.570 54.840 0.073 0.000 0.855 252 L CB 0.687 42.772 42.059 0.045 0.000 1.114 252 L HN 0.651 nan 8.230 nan 0.000 0.485 253 S N 1.464 117.176 115.700 0.021 0.000 2.681 253 S HA 0.085 4.556 4.470 0.001 0.000 0.270 253 S C 0.831 175.168 174.600 -0.437 0.000 1.209 253 S CA -0.453 57.662 58.200 -0.141 0.000 0.988 253 S CB 0.553 63.730 63.200 -0.039 0.000 1.006 253 S HN 0.575 nan 8.310 nan 0.000 0.558 254 Y N 1.456 121.025 120.300 -1.219 0.000 2.165 254 Y HA -0.118 4.432 4.550 0.000 0.000 0.286 254 Y C 2.584 178.283 175.900 -0.336 0.000 1.155 254 Y CA 1.895 59.503 58.100 -0.820 0.000 1.164 254 Y CB -0.271 37.648 38.460 -0.901 0.000 0.978 254 Y HN 0.686 nan 8.280 nan 0.000 0.513 255 R N 0.190 120.613 120.500 -0.129 0.000 2.081 255 R HA -0.172 4.168 4.340 0.001 0.000 0.235 255 R C 2.181 178.443 176.300 -0.063 0.000 1.131 255 R CA 1.981 58.047 56.100 -0.056 0.000 0.960 255 R CB -0.309 29.995 30.300 0.006 0.000 0.856 255 R HN 0.505 nan 8.270 nan 0.000 0.436 256 E N -0.542 119.618 120.200 -0.066 0.000 2.106 256 E HA -0.108 4.243 4.350 0.001 0.000 0.192 256 E C 2.088 178.703 176.600 0.025 0.000 0.984 256 E CA 1.023 57.419 56.400 -0.007 0.000 0.806 256 E CB -0.134 29.554 29.700 -0.020 0.000 0.750 256 E HN 0.495 nan 8.360 nan 0.000 0.458 257 G N 1.172 109.950 108.800 -0.036 0.000 2.422 257 G HA2 -0.206 3.755 3.960 0.001 0.000 0.218 257 G HA3 -0.206 3.755 3.960 0.001 0.000 0.218 257 G C 1.560 176.444 174.900 -0.027 0.000 1.140 257 G CA 0.288 45.415 45.100 0.045 0.000 0.775 257 G HN 0.085 nan 8.290 nan 0.000 0.545 258 L N -1.191 119.934 121.223 -0.164 0.000 2.109 258 L HA 0.014 4.355 4.340 0.001 0.000 0.207 258 L C 2.529 179.374 176.870 -0.041 0.000 1.086 258 L CA 0.787 55.527 54.840 -0.167 0.000 0.760 258 L CB -0.352 41.559 42.059 -0.248 0.000 0.910 258 L HN 0.263 nan 8.230 nan 0.000 0.437 259 Y N 0.923 121.174 120.300 -0.083 0.000 2.145 259 Y HA -0.272 4.279 4.550 0.002 0.000 0.286 259 Y C 2.395 178.282 175.900 -0.020 0.000 1.145 259 Y CA 1.497 59.572 58.100 -0.042 0.000 1.148 259 Y CB -0.170 38.260 38.460 -0.050 0.000 0.981 259 Y HN 0.002 nan 8.280 nan 0.000 0.507 260 I N -0.354 120.234 120.570 0.029 0.000 2.091 260 I HA -0.426 3.744 4.170 0.001 0.000 0.239 260 I C 2.552 178.652 176.117 -0.029 0.000 1.061 260 I CA 2.317 63.607 61.300 -0.017 0.000 1.317 260 I CB -0.988 37.042 38.000 0.051 0.000 1.031 260 I HN 0.384 nan 8.210 nan 0.000 0.401 261 T N -1.461 113.092 114.554 -0.002 0.000 2.746 261 T HA -0.205 4.145 4.350 0.001 0.000 0.267 261 T C 1.619 176.296 174.700 -0.039 0.000 1.039 261 T CA 1.534 63.618 62.100 -0.027 0.000 1.142 261 T CB -0.626 68.190 68.868 -0.086 0.000 0.866 261 T HN 0.429 nan 8.240 nan 0.000 0.444 262 E N 0.882 121.034 120.200 -0.080 0.000 2.077 262 E HA -0.138 4.212 4.350 0.001 0.000 0.193 262 E C 2.568 179.152 176.600 -0.026 0.000 0.989 262 E CA 1.173 57.545 56.400 -0.046 0.000 0.800 262 E CB -0.091 29.550 29.700 -0.098 0.000 0.746 262 E HN 0.491 nan 8.360 nan 0.000 0.452 263 E N 0.669 120.776 120.200 -0.155 0.000 2.072 263 E HA -0.128 4.223 4.350 0.001 0.000 0.191 263 E C 2.163 178.863 176.600 0.167 0.000 0.985 263 E CA 0.678 57.053 56.400 -0.043 0.000 0.801 263 E CB -0.118 29.490 29.700 -0.153 0.000 0.750 263 E HN 0.354 nan 8.360 nan 0.000 0.452 264 I N 0.391 121.079 120.570 0.196 0.000 2.226 264 I HA -0.296 3.874 4.170 0.001 0.000 0.245 264 I C 2.480 178.593 176.117 -0.007 0.000 1.100 264 I CA 1.096 62.504 61.300 0.180 0.000 1.374 264 I CB -0.373 37.712 38.000 0.141 0.000 1.057 264 I HN 0.093 nan 8.210 nan 0.000 0.413 265 Y N 2.311 122.557 120.300 -0.090 0.000 2.165 265 Y HA -0.280 4.271 4.550 0.001 0.000 0.286 265 Y C 2.358 178.213 175.900 -0.075 0.000 1.155 265 Y CA 1.655 59.693 58.100 -0.104 0.000 1.164 265 Y CB -0.352 38.049 38.460 -0.099 0.000 0.978 265 Y HN -0.024 nan 8.280 nan 0.000 0.513 266 K N -0.438 119.799 120.400 -0.271 0.000 2.281 266 K HA -0.143 4.177 4.320 0.001 0.000 0.203 266 K C 2.018 178.413 176.600 -0.343 0.000 1.046 266 K CA 1.618 57.708 56.287 -0.329 0.000 0.938 266 K CB -0.331 32.103 32.500 -0.109 0.000 0.737 266 K HN 0.608 nan 8.250 nan 0.000 0.458 267 T N -2.802 111.535 114.554 -0.361 0.000 2.951 267 T HA -0.002 4.348 4.350 0.001 0.000 0.268 267 T C 1.614 176.131 174.700 -0.304 0.000 1.073 267 T CA 0.881 62.745 62.100 -0.394 0.000 1.134 267 T CB -0.226 68.310 68.868 -0.553 0.000 0.884 267 T HN 0.340 nan 8.240 nan 0.000 0.479 268 G N 1.114 109.721 108.800 -0.322 0.000 2.155 268 G HA2 -0.228 3.732 3.960 0.001 0.000 0.257 268 G HA3 -0.228 3.732 3.960 0.001 0.000 0.257 268 G C 0.550 175.363 174.900 -0.145 0.000 0.983 268 G CA 0.499 45.456 45.100 -0.239 0.000 0.676 268 G HN 0.600 nan 8.290 nan 0.000 0.528 269 L N -0.572 120.558 121.223 -0.156 0.000 2.766 269 L HA 0.427 4.767 4.340 0.001 0.000 0.242 269 L C 1.190 178.019 176.870 -0.069 0.000 1.136 269 L CA -0.654 54.120 54.840 -0.110 0.000 0.933 269 L CB 0.286 42.266 42.059 -0.131 0.000 1.241 269 L HN 0.256 nan 8.230 nan 0.000 0.522 270 L N -0.232 120.952 121.223 -0.065 0.000 2.540 270 L HA -0.035 4.305 4.340 0.001 0.000 0.276 270 L C 1.032 177.899 176.870 -0.005 0.000 1.212 270 L CA 1.058 55.871 54.840 -0.044 0.000 0.893 270 L CB 1.122 43.116 42.059 -0.109 0.000 1.138 270 L HN 0.023 nan 8.230 nan 0.000 0.491 271 S N 2.173 117.891 115.700 0.030 0.000 2.691 271 S HA 0.458 4.929 4.470 0.001 0.000 0.258 271 S C 0.254 174.811 174.600 -0.072 0.000 1.078 271 S CA 0.287 58.507 58.200 0.032 0.000 1.000 271 S CB 0.072 63.319 63.200 0.079 0.000 0.942 271 S HN 0.920 nan 8.310 nan 0.000 0.521 272 G N 1.224 110.011 108.800 -0.021 0.000 2.682 272 G HA2 0.665 4.626 3.960 0.001 0.000 0.300 272 G HA3 0.665 4.626 3.960 0.001 0.000 0.300 272 G C -2.070 172.567 174.900 -0.438 0.000 1.391 272 G CA -0.461 44.494 45.100 -0.241 0.000 0.990 272 G HN 0.362 nan 8.290 nan 0.000 0.501 273 L N 1.418 122.435 121.223 -0.344 0.000 2.455 273 L HA 0.563 4.903 4.340 0.001 0.000 0.264 273 L C -1.600 175.200 176.870 -0.116 0.000 0.968 273 L CA -0.932 53.757 54.840 -0.252 0.000 0.827 273 L CB 2.587 44.583 42.059 -0.106 0.000 1.317 273 L HN 0.415 nan 8.230 nan 0.000 0.407 274 D N 5.657 126.027 120.400 -0.050 0.000 2.502 274 D HA 0.442 5.082 4.640 0.001 0.000 0.249 274 D C -0.588 175.713 176.300 0.003 0.000 1.092 274 D CA -0.209 53.812 54.000 0.036 0.000 0.839 274 D CB 2.967 43.837 40.800 0.118 0.000 1.264 274 D HN 0.211 nan 8.370 nan 0.000 0.511 275 I N 3.350 123.916 120.570 -0.007 0.000 2.428 275 I HA 0.245 4.415 4.170 0.001 0.000 0.279 275 I C -0.037 176.062 176.117 -0.029 0.000 1.040 275 I CA -0.324 60.956 61.300 -0.034 0.000 1.171 275 I CB 0.397 38.364 38.000 -0.054 0.000 1.312 275 I HN 0.187 nan 8.210 nan 0.000 0.470 276 M N 4.141 123.693 119.600 -0.081 0.000 2.762 276 M HA 0.454 4.934 4.480 0.001 0.000 0.306 276 M C 0.811 177.090 176.300 -0.034 0.000 1.223 276 M CA -0.389 54.856 55.300 -0.093 0.000 0.896 276 M CB 1.122 33.540 32.600 -0.304 0.000 1.684 276 M HN 0.289 nan 8.290 nan 0.000 0.491 277 E N -1.040 119.177 120.200 0.029 0.000 3.496 277 E HA -0.122 4.228 4.350 0.001 0.000 0.300 277 E C -0.792 175.857 176.600 0.082 0.000 0.877 277 E CA 0.340 56.791 56.400 0.085 0.000 1.050 277 E CB -2.191 27.572 29.700 0.104 0.000 1.532 277 E HN 0.519 nan 8.360 nan 0.000 0.447 278 V N 1.764 121.716 119.914 0.064 0.000 2.439 278 V HA 0.101 4.222 4.120 0.001 0.000 0.271 278 V C 0.831 176.961 176.094 0.059 0.000 1.040 278 V CA 0.363 62.699 62.300 0.059 0.000 1.002 278 V CB 0.579 32.428 31.823 0.043 0.000 1.000 278 V HN 0.198 nan 8.190 nan 0.000 0.477 279 N N 7.019 125.754 118.700 0.059 0.000 2.626 279 N HA 0.348 5.089 4.740 0.001 0.000 0.242 279 N C -2.005 173.530 175.510 0.041 0.000 1.005 279 N CA -1.648 51.431 53.050 0.049 0.000 0.905 279 N CB 1.750 40.267 38.487 0.051 0.000 1.128 279 N HN 0.383 nan 8.380 nan 0.000 0.512 280 P HA -0.018 nan 4.420 nan 0.000 0.263 280 P C 0.439 177.754 177.300 0.024 0.000 1.386 280 P CA 0.670 63.787 63.100 0.029 0.000 0.797 280 P CB -0.009 31.707 31.700 0.027 0.000 1.381 281 T N -5.251 109.318 114.554 0.024 0.000 3.016 281 T HA 0.214 4.564 4.350 0.001 0.000 0.271 281 T C 1.420 176.131 174.700 0.020 0.000 0.968 281 T CA -0.045 62.066 62.100 0.019 0.000 0.891 281 T CB -0.571 68.306 68.868 0.015 0.000 1.149 281 T HN -0.008 nan 8.240 nan 0.000 0.524 282 L N 1.381 122.620 121.223 0.026 0.000 2.477 282 L HA 0.390 4.730 4.340 0.001 0.000 0.220 282 L C 1.700 178.586 176.870 0.027 0.000 1.106 282 L CA -0.092 54.765 54.840 0.028 0.000 0.851 282 L CB -0.415 41.667 42.059 0.038 0.000 0.994 282 L HN 0.421 nan 8.230 nan 0.000 0.462 283 G N 0.682 109.498 108.800 0.026 0.000 2.254 283 G HA2 -0.101 3.860 3.960 0.001 0.000 0.253 283 G HA3 -0.101 3.860 3.960 0.001 0.000 0.253 283 G C 0.917 175.827 174.900 0.016 0.000 1.246 283 G CA -0.056 45.057 45.100 0.022 0.000 0.946 283 G HN 0.189 nan 8.290 nan 0.000 0.474 284 K N 1.118 121.526 120.400 0.013 0.000 2.281 284 K HA -0.085 4.235 4.320 0.001 0.000 0.203 284 K C 0.922 177.525 176.600 0.006 0.000 1.046 284 K CA 1.523 57.816 56.287 0.009 0.000 0.938 284 K CB -0.034 32.469 32.500 0.006 0.000 0.737 284 K HN 0.649 nan 8.250 nan 0.000 0.458 285 T N -4.290 110.267 114.554 0.006 0.000 2.894 285 T HA 0.288 4.639 4.350 0.001 0.000 0.309 285 T C -2.542 172.162 174.700 0.007 0.000 1.208 285 T CA -1.768 60.335 62.100 0.005 0.000 1.016 285 T CB 1.898 70.767 68.868 0.001 0.000 1.192 285 T HN -0.282 nan 8.240 nan 0.000 0.491 286 P HA -0.157 nan 4.420 nan 0.000 0.218 286 P C 1.260 178.566 177.300 0.009 0.000 1.146 286 P CA 1.481 64.586 63.100 0.008 0.000 0.813 286 P CB 0.108 31.812 31.700 0.006 0.000 0.778 287 E N 0.055 120.258 120.200 0.006 0.000 2.112 287 E HA -0.158 4.193 4.350 0.001 0.000 0.190 287 E C 1.709 178.315 176.600 0.010 0.000 0.979 287 E CA 1.161 57.565 56.400 0.006 0.000 0.814 287 E CB -1.468 28.232 29.700 0.001 0.000 0.762 287 E HN 0.230 nan 8.360 nan 0.000 0.460 288 E N 0.610 120.815 120.200 0.009 0.000 2.267 288 E HA -0.137 4.213 4.350 0.001 0.000 0.197 288 E C 1.972 178.587 176.600 0.025 0.000 0.998 288 E CA 1.273 57.681 56.400 0.014 0.000 0.830 288 E CB 0.033 29.740 29.700 0.011 0.000 0.751 288 E HN 0.225 nan 8.360 nan 0.000 0.491 289 V N 0.826 120.754 119.914 0.023 0.000 2.302 289 V HA -0.188 3.932 4.120 0.001 0.000 0.243 289 V C 2.317 178.429 176.094 0.029 0.000 1.036 289 V CA 1.949 64.266 62.300 0.028 0.000 1.020 289 V CB -0.611 31.226 31.823 0.023 0.000 0.657 289 V HN 0.271 nan 8.190 nan 0.000 0.453 290 T N -0.058 114.509 114.554 0.023 0.000 2.699 290 T HA -0.282 4.069 4.350 0.001 0.000 0.268 290 T C 2.028 176.747 174.700 0.032 0.000 1.036 290 T CA 1.952 64.066 62.100 0.023 0.000 1.147 290 T CB -0.312 68.565 68.868 0.016 0.000 0.862 290 T HN 0.347 nan 8.240 nan 0.000 0.446 291 R N 0.441 120.961 120.500 0.034 0.000 2.081 291 R HA -0.121 4.220 4.340 0.001 0.000 0.235 291 R C 2.391 178.740 176.300 0.081 0.000 1.131 291 R CA 1.759 57.889 56.100 0.050 0.000 0.960 291 R CB -0.526 29.798 30.300 0.040 0.000 0.856 291 R HN 0.334 nan 8.270 nan 0.000 0.436 292 T N 0.396 114.993 114.554 0.073 0.000 2.777 292 T HA -0.071 4.279 4.350 0.001 0.000 0.266 292 T C 1.863 176.601 174.700 0.063 0.000 1.040 292 T CA 1.341 63.491 62.100 0.083 0.000 1.141 292 T CB -0.111 68.799 68.868 0.071 0.000 0.868 292 T HN 0.031 nan 8.240 nan 0.000 0.444 293 V N 2.617 122.559 119.914 0.047 0.000 2.295 293 V HA -0.167 3.954 4.120 0.001 0.000 0.246 293 V C 2.428 178.540 176.094 0.031 0.000 1.049 293 V CA 1.512 63.831 62.300 0.032 0.000 1.024 293 V CB -0.618 31.221 31.823 0.026 0.000 0.648 293 V HN 0.428 nan 8.190 nan 0.000 0.447 294 N N 0.067 118.793 118.700 0.044 0.000 2.223 294 N HA -0.129 4.612 4.740 0.001 0.000 0.185 294 N C 1.864 177.424 175.510 0.083 0.000 1.016 294 N CA 1.830 54.911 53.050 0.051 0.000 0.863 294 N CB -0.479 38.037 38.487 0.050 0.000 0.983 294 N HN 0.484 nan 8.380 nan 0.000 0.429 295 T N 0.491 115.112 114.554 0.113 0.000 2.812 295 T HA 0.038 4.389 4.350 0.001 0.000 0.264 295 T C 1.958 176.654 174.700 -0.006 0.000 1.042 295 T CA 1.137 63.337 62.100 0.166 0.000 1.140 295 T CB -0.191 68.815 68.868 0.230 0.000 0.870 295 T HN 0.307 nan 8.240 nan 0.000 0.445 296 A N 0.923 123.718 122.820 -0.042 0.000 1.930 296 A HA 0.020 4.340 4.320 0.001 0.000 0.217 296 A C 2.532 180.042 177.584 -0.123 0.000 1.175 296 A CA 0.962 52.916 52.037 -0.138 0.000 0.627 296 A CB -0.860 18.089 19.000 -0.085 0.000 0.815 296 A HN 0.342 nan 8.150 nan 0.000 0.443 297 V N -0.149 119.734 119.914 -0.052 0.000 2.358 297 V HA -0.225 3.895 4.120 0.001 0.000 0.246 297 V C 3.043 179.110 176.094 -0.045 0.000 1.047 297 V CA 1.851 64.129 62.300 -0.036 0.000 1.035 297 V CB -1.107 30.713 31.823 -0.006 0.000 0.658 297 V HN 0.598 nan 8.190 nan 0.000 0.452 298 A N -0.374 122.426 122.820 -0.035 0.000 1.933 298 A HA -0.143 4.178 4.320 0.001 0.000 0.218 298 A C 2.203 179.706 177.584 -0.136 0.000 1.175 298 A CA 1.671 53.682 52.037 -0.042 0.000 0.628 298 A CB -0.488 18.537 19.000 0.042 0.000 0.814 298 A HN 0.507 nan 8.150 nan 0.000 0.444 299 L N -0.823 120.265 121.223 -0.225 0.000 2.093 299 L HA -0.139 4.202 4.340 0.001 0.000 0.208 299 L C 2.788 179.506 176.870 -0.254 0.000 1.085 299 L CA 1.651 56.297 54.840 -0.324 0.000 0.755 299 L CB -0.785 40.925 42.059 -0.581 0.000 0.904 299 L HN 0.348 nan 8.230 nan 0.000 0.435 300 T N 0.343 114.787 114.554 -0.184 0.000 2.674 300 T HA -0.166 4.185 4.350 0.001 0.000 0.265 300 T C 1.958 176.664 174.700 0.011 0.000 1.039 300 T CA 1.258 63.313 62.100 -0.076 0.000 1.150 300 T CB -0.318 68.549 68.868 -0.003 0.000 0.864 300 T HN 0.184 nan 8.240 nan 0.000 0.427 301 L N 1.019 122.245 121.223 0.005 0.000 2.079 301 L HA -0.121 4.219 4.340 0.001 0.000 0.210 301 L C 2.867 179.705 176.870 -0.054 0.000 1.081 301 L CA 1.148 56.007 54.840 0.031 0.000 0.752 301 L CB -0.664 41.393 42.059 -0.003 0.000 0.896 301 L HN 0.292 nan 8.230 nan 0.000 0.433 302 S N -0.849 114.774 115.700 -0.129 0.000 2.383 302 S HA -0.186 4.285 4.470 0.001 0.000 0.227 302 S C 2.074 176.521 174.600 -0.254 0.000 1.026 302 S CA 1.244 59.334 58.200 -0.182 0.000 0.981 302 S CB -0.309 62.790 63.200 -0.168 0.000 0.818 302 S HN 0.526 nan 8.310 nan 0.000 0.472 303 C N 0.703 119.806 119.300 -0.329 0.000 2.422 303 C HA 0.112 4.572 4.460 0.001 0.000 0.286 303 C C 1.091 175.623 174.990 -0.763 0.000 1.412 303 C CA 0.240 58.934 59.018 -0.540 0.000 1.786 303 C CB -1.751 25.517 27.740 -0.787 0.000 1.835 303 C HN 0.625 nan 8.230 nan 0.000 0.533 304 F N 0.003 119.827 119.950 -0.210 0.000 2.855 304 F HA 0.436 4.964 4.527 0.001 0.000 0.317 304 F C 1.475 177.067 175.800 -0.348 0.000 1.169 304 F CA 0.366 58.225 58.000 -0.236 0.000 1.299 304 F CB -0.321 38.447 39.000 -0.387 0.000 0.962 304 F HN 0.218 nan 8.300 nan 0.000 0.506 305 G N -0.374 107.755 108.800 -1.119 0.000 2.213 305 G HA2 -0.262 3.699 3.960 0.001 0.000 0.236 305 G HA3 -0.262 3.699 3.960 0.001 0.000 0.236 305 G C 0.436 175.038 174.900 -0.496 0.000 0.991 305 G CA -0.054 44.272 45.100 -1.290 0.000 0.629 305 G HN 0.233 nan 8.290 nan 0.000 0.517 306 T N 2.848 117.233 114.554 -0.281 0.000 2.784 306 T HA 0.451 4.802 4.350 0.001 0.000 0.291 306 T C 0.310 174.932 174.700 -0.130 0.000 0.942 306 T CA 0.556 62.574 62.100 -0.137 0.000 1.161 306 T CB 0.834 69.657 68.868 -0.076 0.000 0.885 306 T HN 0.402 nan 8.240 nan 0.000 0.534 307 K N 2.686 123.042 120.400 -0.072 0.000 2.259 307 K HA 0.398 4.719 4.320 0.001 0.000 0.249 307 K C 0.998 177.601 176.600 0.005 0.000 0.942 307 K CA -1.003 55.267 56.287 -0.029 0.000 0.816 307 K CB 2.042 34.544 32.500 0.003 0.000 1.155 307 K HN 0.386 nan 8.250 nan 0.000 0.428 308 R N 1.182 121.694 120.500 0.021 0.000 2.189 308 R HA -0.144 4.196 4.340 0.001 0.000 0.223 308 R C 1.658 177.985 176.300 0.045 0.000 1.092 308 R CA 1.500 57.623 56.100 0.040 0.000 0.989 308 R CB 0.034 30.366 30.300 0.054 0.000 0.876 308 R HN 0.716 nan 8.270 nan 0.000 0.457 309 E N 0.022 120.251 120.200 0.047 0.000 2.347 309 E HA 0.044 4.395 4.350 0.001 0.000 0.196 309 E C 0.593 177.224 176.600 0.052 0.000 1.008 309 E CA 0.562 56.992 56.400 0.051 0.000 0.852 309 E CB 0.245 29.979 29.700 0.057 0.000 0.783 309 E HN 0.212 nan 8.360 nan 0.000 0.505 310 G N -0.135 108.696 108.800 0.051 0.000 2.406 310 G HA2 0.026 3.987 3.960 0.001 0.000 0.680 310 G HA3 0.026 3.987 3.960 0.001 0.000 0.680 310 G C -1.705 173.243 174.900 0.079 0.000 1.338 310 G CA -0.593 44.544 45.100 0.061 0.000 0.941 310 G HN 0.171 nan 8.290 nan 0.000 0.633 311 N N 0.425 119.179 118.700 0.089 0.000 2.287 311 N HA 0.709 5.449 4.740 0.001 0.000 0.289 311 N C -0.548 175.042 175.510 0.132 0.000 1.066 311 N CA -0.853 52.244 53.050 0.078 0.000 0.841 311 N CB 1.724 40.217 38.487 0.010 0.000 1.599 311 N HN 0.879 nan 8.380 nan 0.000 0.476 312 H N -0.649 118.424 119.070 0.006 0.000 2.946 312 H HA 0.547 5.104 4.556 0.001 0.000 0.365 312 H C -0.847 174.482 175.328 0.002 0.000 1.197 312 H CA -0.772 55.279 56.048 0.004 0.000 1.131 312 H CB 0.939 30.704 29.762 0.005 0.000 1.849 312 H HN 0.135 nan 8.280 nan 0.000 0.555 313 K N 0.000 120.398 120.400 -0.004 0.000 2.780 313 K HA 0.000 4.320 4.320 0.001 0.000 0.191 313 K CA 0.000 56.251 56.287 -0.059 0.000 0.838 313 K CB 0.000 32.502 32.500 0.003 0.000 1.064 313 K HN 0.000 nan 8.250 nan 0.000 0.543