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 2dfv_1_C DATA FIRST_RESID 3 DATA SEQUENCE EKXVAIXKTK PGYGAELVEV DVPKPGPGEV LIKVLATSIC GTDLHIYEWN DATA SEQUENCE EWAQSRIKPP QIXGHEVAGE VVEIGPGVEG IEVGDYVSVE THIVCGKCYA DATA SEQUENCE CRRGQYHVCQ NTKIFGVDTD GVFAEYAVVP AQNIWKNPKS IPPEYATLQE DATA SEQUENCE PLGNAVDTVL AGPISGKSVL ITGAGPLGLL GIAVAKASGA YPVIVSEPSD DATA SEQUENCE FRRELAKKVG ADYVINPFEE DVVKEVXDIT DGNGVDVFLE FSGAPKALEQ DATA SEQUENCE GLQAVTPAGR VSLLGLYPGK VTIDFNNLII FKALTIYGIT GRHLWETWYT DATA SEQUENCE VSRLLQSGKL NLDPIITHKY KGFDKYEEAF ELXRAGKTGK VVFXLK 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.589 176.600 -0.018 0.000 1.382 3 E CA 0.000 56.374 56.400 -0.043 0.000 0.976 3 E CB 0.000 29.681 29.700 -0.031 0.000 0.812 7 A N 4.301 127.065 122.820 -0.092 0.000 2.455 7 A HA 0.952 5.274 4.320 0.002 0.000 0.300 7 A C -0.908 176.474 177.584 -0.336 0.000 1.040 7 A CA -0.515 51.396 52.037 -0.210 0.000 0.697 7 A CB 1.326 20.261 19.000 -0.108 0.000 1.265 7 A HN 0.752 nan 8.150 nan 0.000 0.407 11 T N -0.036 114.413 114.554 -0.175 0.000 3.035 11 T HA 0.145 4.496 4.350 0.002 0.000 0.259 11 T C 0.384 174.980 174.700 -0.174 0.000 1.078 11 T CA 0.653 62.664 62.100 -0.148 0.000 1.132 11 T CB -0.276 68.517 68.868 -0.124 0.000 0.900 11 T HN 0.559 nan 8.240 nan 0.000 0.480 12 K N -0.050 120.192 120.400 -0.263 0.000 2.607 12 K HA 0.538 4.859 4.320 0.002 0.000 0.287 12 K C -3.622 172.640 176.600 -0.563 0.000 0.996 12 K CA -2.133 53.973 56.287 -0.301 0.000 0.876 12 K CB 0.346 32.715 32.500 -0.218 0.000 1.496 12 K HN -0.244 nan 8.250 nan 0.000 0.415 13 P HA 0.231 nan 4.420 nan 0.000 0.265 13 P C -0.288 176.475 177.300 -0.895 0.000 1.187 13 P CA 0.963 63.438 63.100 -1.042 0.000 0.766 13 P CB 0.523 32.053 31.700 -0.284 0.000 0.820 14 G N 1.086 109.108 108.800 -1.297 0.000 2.340 14 G HA2 0.021 3.982 3.960 0.002 0.000 0.527 14 G HA3 0.021 3.982 3.960 0.002 0.000 0.527 14 G C -1.787 172.888 174.900 -0.375 0.000 1.381 14 G CA -1.061 43.722 45.100 -0.527 0.000 1.001 14 G HN 0.387 nan 8.290 nan 0.000 0.626 15 Y N 1.324 121.502 120.300 -0.203 0.000 2.610 15 Y HA 0.413 4.965 4.550 0.003 0.000 0.332 15 Y C 1.160 176.826 175.900 -0.391 0.000 1.201 15 Y CA 2.437 60.421 58.100 -0.194 0.000 1.465 15 Y CB 0.761 39.165 38.460 -0.094 0.000 1.283 15 Y HN 2.448 nan 8.280 nan 0.000 0.563 16 G N 2.323 110.419 108.800 -1.173 0.000 2.582 16 G HA2 0.378 4.339 3.960 0.002 0.000 0.222 16 G HA3 0.378 4.339 3.960 0.002 0.000 0.222 16 G C -1.485 172.877 174.900 -0.896 0.000 1.311 16 G CA -0.430 43.837 45.100 -1.388 0.000 0.915 16 G HN 1.532 nan 8.290 nan 0.000 0.528 17 A N -0.923 121.645 122.820 -0.420 0.000 2.602 17 A HA 0.874 5.196 4.320 0.002 0.000 0.290 17 A C -0.660 176.940 177.584 0.026 0.000 1.114 17 A CA 0.049 52.005 52.037 -0.134 0.000 0.683 17 A CB 1.519 20.516 19.000 -0.005 0.000 1.281 17 A HN 0.977 nan 8.150 nan 0.000 0.416 18 E N -0.310 119.843 120.200 -0.078 0.000 2.227 18 E HA 0.499 4.850 4.350 0.002 0.000 0.268 18 E C -1.592 174.873 176.600 -0.225 0.000 0.907 18 E CA -0.883 55.477 56.400 -0.066 0.000 0.786 18 E CB 2.449 32.110 29.700 -0.065 0.000 1.191 18 E HN 0.417 nan 8.360 nan 0.000 0.411 19 L N 4.032 125.136 121.223 -0.199 0.000 2.255 19 L HA 0.292 4.634 4.340 0.002 0.000 0.289 19 L C -0.733 176.074 176.870 -0.106 0.000 1.046 19 L CA -0.340 54.351 54.840 -0.249 0.000 0.816 19 L CB 0.789 42.743 42.059 -0.174 0.000 1.197 19 L HN 0.387 nan 8.230 nan 0.000 0.427 20 V N 1.490 121.337 119.914 -0.111 0.000 3.113 20 V HA 0.705 4.827 4.120 0.002 0.000 0.316 20 V C -0.549 175.522 176.094 -0.039 0.000 1.125 20 V CA -0.848 61.416 62.300 -0.060 0.000 1.026 20 V CB 2.087 33.873 31.823 -0.063 0.000 1.080 20 V HN 0.697 nan 8.190 nan 0.000 0.444 21 E N 0.857 121.047 120.200 -0.016 0.000 2.176 21 E HA 0.682 5.033 4.350 0.002 0.000 0.267 21 E C -1.025 175.575 176.600 0.000 0.000 0.893 21 E CA -0.623 55.779 56.400 0.003 0.000 0.761 21 E CB 2.292 32.001 29.700 0.016 0.000 1.133 21 E HN 0.957 nan 8.360 nan 0.000 0.409 22 V N -0.776 119.143 119.914 0.009 0.000 3.160 22 V HA 0.446 4.568 4.120 0.002 0.000 0.310 22 V C -0.613 175.490 176.094 0.014 0.000 1.181 22 V CA -1.241 61.062 62.300 0.004 0.000 1.047 22 V CB 2.061 33.881 31.823 -0.006 0.000 1.068 22 V HN 0.411 nan 8.190 nan 0.000 0.441 23 D N 1.627 122.030 120.400 0.004 0.000 2.458 23 D HA 0.240 4.881 4.640 0.002 0.000 0.243 23 D C 0.250 176.551 176.300 0.002 0.000 1.146 23 D CA 0.340 54.338 54.000 -0.002 0.000 0.877 23 D CB 1.440 42.234 40.800 -0.009 0.000 1.176 23 D HN 0.555 nan 8.370 nan 0.000 0.461 24 V N 5.944 125.849 119.914 -0.016 0.000 2.509 24 V HA 0.019 4.141 4.120 0.002 0.000 0.297 24 V C -1.415 174.658 176.094 -0.035 0.000 1.014 24 V CA -0.848 61.428 62.300 -0.040 0.000 1.127 24 V CB 0.060 31.770 31.823 -0.188 0.000 0.925 24 V HN 0.507 nan 8.190 nan 0.000 0.480 25 P HA 0.231 nan 4.420 nan 0.000 0.272 25 P C -0.756 176.542 177.300 -0.003 0.000 1.230 25 P CA -0.434 62.673 63.100 0.012 0.000 0.788 25 P CB 0.801 32.527 31.700 0.043 0.000 0.949 26 K N 1.935 122.336 120.400 0.002 0.000 2.244 26 K HA 0.366 4.688 4.320 0.002 0.000 0.260 26 K C -2.258 174.351 176.600 0.015 0.000 0.951 26 K CA -1.797 54.489 56.287 -0.002 0.000 0.826 26 K CB 1.369 33.864 32.500 -0.008 0.000 1.108 26 K HN 0.394 nan 8.250 nan 0.000 0.433 27 P HA 0.087 nan 4.420 nan 0.000 0.276 27 P C 0.073 177.385 177.300 0.019 0.000 1.253 27 P CA -0.120 62.997 63.100 0.028 0.000 0.766 27 P CB 0.893 32.609 31.700 0.028 0.000 0.845 28 G N 4.526 113.339 108.800 0.023 0.000 2.531 28 G HA2 0.405 4.366 3.960 0.002 0.000 0.281 28 G HA3 0.405 4.366 3.960 0.002 0.000 0.281 28 G C -2.621 172.288 174.900 0.016 0.000 1.382 28 G CA -1.782 43.328 45.100 0.017 0.000 1.045 28 G HN 0.284 nan 8.290 nan 0.000 0.533 29 P HA 0.143 nan 4.420 nan 0.000 0.260 29 P C 0.765 178.073 177.300 0.014 0.000 1.172 29 P CA 1.715 64.822 63.100 0.012 0.000 0.760 29 P CB 0.557 32.264 31.700 0.011 0.000 0.773 30 G N 1.995 110.800 108.800 0.009 0.000 2.203 30 G HA2 -0.263 3.698 3.960 0.002 0.000 0.263 30 G HA3 -0.263 3.698 3.960 0.002 0.000 0.263 30 G C -0.107 174.798 174.900 0.009 0.000 1.012 30 G CA -0.053 45.051 45.100 0.006 0.000 0.749 30 G HN 0.563 nan 8.290 nan 0.000 0.512 31 E N -1.266 118.942 120.200 0.014 0.000 2.263 31 E HA 0.706 5.058 4.350 0.002 0.000 0.264 31 E C 0.145 176.755 176.600 0.016 0.000 0.923 31 E CA -0.591 55.822 56.400 0.022 0.000 0.802 31 E CB 2.769 32.495 29.700 0.042 0.000 1.228 31 E HN 0.716 nan 8.360 nan 0.000 0.417 32 V N -0.747 119.179 119.914 0.020 0.000 3.102 32 V HA 0.693 4.814 4.120 0.002 0.000 0.312 32 V C -1.354 174.773 176.094 0.055 0.000 1.135 32 V CA -1.031 61.283 62.300 0.024 0.000 1.022 32 V CB 1.788 33.613 31.823 0.004 0.000 1.056 32 V HN 0.530 nan 8.190 nan 0.000 0.436 33 L N 3.507 124.771 121.223 0.068 0.000 2.333 33 L HA 0.782 5.124 4.340 0.002 0.000 0.280 33 L C -0.486 176.472 176.870 0.147 0.000 1.004 33 L CA -0.411 54.497 54.840 0.114 0.000 0.820 33 L CB 1.419 43.535 42.059 0.095 0.000 1.247 33 L HN 0.879 nan 8.230 nan 0.000 0.416 34 I N 1.158 121.839 120.570 0.186 0.000 2.562 34 I HA 0.567 4.738 4.170 0.002 0.000 0.301 34 I C -0.683 175.567 176.117 0.221 0.000 1.003 34 I CA -0.919 60.486 61.300 0.175 0.000 1.127 34 I CB 1.672 39.750 38.000 0.130 0.000 1.304 34 I HN 0.660 nan 8.210 nan 0.000 0.446 35 K N 4.906 125.391 120.400 0.141 0.000 2.258 35 K HA 0.459 4.780 4.320 0.002 0.000 0.284 35 K C -1.022 175.549 176.600 -0.049 0.000 1.051 35 K CA -0.565 55.657 56.287 -0.109 0.000 0.923 35 K CB 1.399 33.832 32.500 -0.112 0.000 1.046 35 K HN 0.644 nan 8.250 nan 0.000 0.474 36 V N 7.034 126.901 119.914 -0.080 0.000 2.555 36 V HA 0.032 4.153 4.120 0.002 0.000 0.286 36 V C 1.078 177.193 176.094 0.034 0.000 1.044 36 V CA 0.058 62.392 62.300 0.056 0.000 1.026 36 V CB 0.962 32.875 31.823 0.150 0.000 0.981 36 V HN 0.858 nan 8.190 nan 0.000 0.480 37 L N 3.783 125.062 121.223 0.093 0.000 2.445 37 L HA 0.554 4.896 4.340 0.002 0.000 0.207 37 L C 0.843 177.763 176.870 0.084 0.000 1.053 37 L CA 0.719 55.599 54.840 0.067 0.000 0.841 37 L CB 0.166 42.279 42.059 0.089 0.000 1.074 37 L HN 0.720 nan 8.230 nan 0.000 0.479 38 A N -0.967 121.943 122.820 0.150 0.000 2.549 38 A HA 0.692 5.013 4.320 0.002 0.000 0.297 38 A C -0.907 176.828 177.584 0.251 0.000 1.061 38 A CA -0.272 51.866 52.037 0.168 0.000 0.690 38 A CB 1.979 21.064 19.000 0.141 0.000 1.287 38 A HN -0.103 nan 8.150 nan 0.000 0.402 39 T N 0.145 114.890 114.554 0.317 0.000 2.932 39 T HA 0.731 5.082 4.350 0.002 0.000 0.318 39 T C -0.752 174.196 174.700 0.413 0.000 1.265 39 T CA 0.321 62.685 62.100 0.440 0.000 1.036 39 T CB 1.223 70.482 68.868 0.651 0.000 1.209 39 T HN 1.868 nan 8.240 nan 0.000 0.484 40 S N 3.133 119.063 115.700 0.383 0.000 2.632 40 S HA 0.803 5.275 4.470 0.002 0.000 0.289 40 S C -0.820 173.946 174.600 0.277 0.000 1.115 40 S CA -0.984 57.336 58.200 0.200 0.000 0.889 40 S CB 1.133 64.395 63.200 0.103 0.000 1.116 40 S HN 0.737 nan 8.310 nan 0.000 0.486 41 I N 1.050 121.671 120.570 0.084 0.000 2.359 41 I HA 0.424 4.595 4.170 0.002 0.000 0.294 41 I C -0.025 176.120 176.117 0.046 0.000 0.987 41 I CA -0.719 60.660 61.300 0.132 0.000 1.225 41 I CB 1.309 39.182 38.000 -0.211 0.000 1.366 41 I HN 0.719 nan 8.210 nan 0.000 0.466 42 C N 4.293 123.631 119.300 0.063 0.000 2.365 42 C HA 0.543 5.005 4.460 0.002 0.000 0.349 42 C C 1.921 176.937 174.990 0.044 0.000 1.191 42 C CA -0.095 58.942 59.018 0.032 0.000 2.114 42 C CB 0.860 28.595 27.740 -0.009 0.000 2.367 42 C HN 1.046 nan 8.230 nan 0.000 0.530 43 G N 2.462 111.264 108.800 0.003 0.000 2.503 43 G HA2 -0.222 3.740 3.960 0.002 0.000 0.221 43 G HA3 -0.222 3.740 3.960 0.002 0.000 0.221 43 G C 1.398 176.189 174.900 -0.183 0.000 1.131 43 G CA 1.895 46.926 45.100 -0.114 0.000 0.756 43 G HN 0.824 nan 8.290 nan 0.000 0.572 44 T N 0.919 115.499 114.554 0.042 0.000 2.720 44 T HA -0.100 4.251 4.350 0.002 0.000 0.268 44 T C 2.011 176.861 174.700 0.250 0.000 1.037 44 T CA 1.492 63.679 62.100 0.145 0.000 1.144 44 T CB -0.280 68.717 68.868 0.216 0.000 0.864 44 T HN 0.286 nan 8.240 nan 0.000 0.444 45 D N 0.860 121.411 120.400 0.252 0.000 2.144 45 D HA -0.043 4.599 4.640 0.002 0.000 0.199 45 D C 2.054 178.614 176.300 0.433 0.000 0.984 45 D CA 0.583 54.817 54.000 0.390 0.000 0.834 45 D CB -0.347 40.766 40.800 0.522 0.000 0.955 45 D HN 0.222 nan 8.370 nan 0.000 0.465 46 L N 0.714 122.110 121.223 0.288 0.000 2.046 46 L HA -0.151 4.190 4.340 0.002 0.000 0.208 46 L C 1.951 178.921 176.870 0.166 0.000 1.077 46 L CA 1.873 56.849 54.840 0.227 0.000 0.747 46 L CB -0.598 41.476 42.059 0.025 0.000 0.896 46 L HN 0.085 nan 8.230 nan 0.000 0.432 47 H N -1.381 117.853 119.070 0.272 0.000 2.428 47 H HA -0.031 4.526 4.556 0.002 0.000 0.296 47 H C 2.223 177.741 175.328 0.316 0.000 1.062 47 H CA 1.368 57.577 56.048 0.268 0.000 1.350 47 H CB 0.027 29.928 29.762 0.232 0.000 1.403 47 H HN 0.338 nan 8.280 nan 0.000 0.533 48 I N -0.115 120.725 120.570 0.450 0.000 2.163 48 I HA -0.305 3.867 4.170 0.002 0.000 0.240 48 I C 2.102 178.403 176.117 0.307 0.000 1.081 48 I CA 1.263 62.797 61.300 0.390 0.000 1.353 48 I CB -0.322 37.887 38.000 0.349 0.000 1.054 48 I HN 0.241 nan 8.210 nan 0.000 0.407 49 Y N 1.868 122.154 120.300 -0.024 0.000 2.114 49 Y HA -0.320 4.231 4.550 0.002 0.000 0.282 49 Y C 2.410 178.099 175.900 -0.353 0.000 1.165 49 Y CA 2.002 59.898 58.100 -0.340 0.000 1.148 49 Y CB -0.138 37.868 38.460 -0.756 0.000 0.972 49 Y HN 0.188 nan 8.280 nan 0.000 0.504 50 E N -1.481 118.747 120.200 0.047 0.000 2.358 50 E HA -0.213 4.139 4.350 0.002 0.000 0.195 50 E C 0.048 176.831 176.600 0.305 0.000 1.010 50 E CA 0.479 56.940 56.400 0.101 0.000 0.856 50 E CB -0.168 29.737 29.700 0.341 0.000 0.795 50 E HN 0.551 nan 8.360 nan 0.000 0.504 51 W N 3.028 124.347 121.300 0.032 0.000 5.721 51 W HA -0.210 4.452 4.660 0.002 0.000 0.406 51 W C -0.299 176.289 176.519 0.114 0.000 1.576 51 W CA 0.349 57.726 57.345 0.054 0.000 0.977 51 W CB -1.579 27.880 29.460 -0.001 0.000 2.771 51 W HN 0.199 nan 8.180 nan 0.000 1.435 52 N N 0.448 119.198 118.700 0.084 0.000 2.263 52 N HA -0.009 4.732 4.740 0.002 0.000 0.239 52 N C 0.892 176.313 175.510 -0.148 0.000 1.317 52 N CA 1.088 54.152 53.050 0.023 0.000 0.909 52 N CB 0.103 38.644 38.487 0.090 0.000 1.171 52 N HN 0.261 nan 8.380 nan 0.000 0.492 53 E N -0.987 119.168 120.200 -0.075 0.000 2.085 53 E HA -0.153 4.198 4.350 0.002 0.000 0.194 53 E C 1.485 178.003 176.600 -0.136 0.000 0.994 53 E CA 1.741 58.074 56.400 -0.111 0.000 0.801 53 E CB -0.322 29.359 29.700 -0.031 0.000 0.743 53 E HN 0.678 nan 8.360 nan 0.000 0.453 54 W N 0.897 122.080 121.300 -0.194 0.000 2.317 54 W HA -0.276 4.385 4.660 0.002 0.000 0.318 54 W C 2.244 178.620 176.519 -0.240 0.000 1.227 54 W CA 2.599 59.840 57.345 -0.174 0.000 1.269 54 W CB -0.722 28.659 29.460 -0.132 0.000 1.155 54 W HN 0.095 nan 8.180 nan 0.000 0.484 55 A N 0.136 122.728 122.820 -0.380 0.000 1.902 55 A HA -0.284 4.037 4.320 0.002 0.000 0.217 55 A C 1.881 178.782 177.584 -1.139 0.000 1.181 55 A CA 2.066 53.629 52.037 -0.791 0.000 0.623 55 A CB -1.008 17.774 19.000 -0.363 0.000 0.818 55 A HN 0.595 nan 8.150 nan 0.000 0.443 56 Q N -0.014 119.064 119.800 -1.204 0.000 2.077 56 Q HA -0.190 4.152 4.340 0.002 0.000 0.206 56 Q C 2.426 178.114 176.000 -0.519 0.000 0.989 56 Q CA 2.151 57.357 55.803 -0.995 0.000 0.853 56 Q CB -0.353 27.998 28.738 -0.644 0.000 0.907 56 Q HN 0.844 nan 8.270 nan 0.000 0.418 57 S N -0.339 115.082 115.700 -0.464 0.000 2.481 57 S HA -0.075 4.396 4.470 0.002 0.000 0.231 57 S C 1.791 176.168 174.600 -0.372 0.000 0.996 57 S CA 1.053 59.054 58.200 -0.331 0.000 0.942 57 S CB 0.172 63.216 63.200 -0.260 0.000 0.768 57 S HN 0.162 nan 8.310 nan 0.000 0.520 58 R N -0.008 120.150 120.500 -0.570 0.000 2.243 58 R HA 0.457 4.799 4.340 0.002 0.000 0.193 58 R C 0.060 176.132 176.300 -0.381 0.000 0.933 58 R CA 0.140 55.910 56.100 -0.550 0.000 1.105 58 R CB -0.020 29.684 30.300 -0.994 0.000 1.169 58 R HN 0.320 nan 8.270 nan 0.000 0.599 59 I N 2.436 122.774 120.570 -0.386 0.000 2.519 59 I HA 0.186 4.358 4.170 0.002 0.000 0.287 59 I C -0.202 175.941 176.117 0.043 0.000 1.047 59 I CA -0.178 61.050 61.300 -0.120 0.000 1.381 59 I CB 1.303 39.327 38.000 0.040 0.000 1.417 59 I HN 0.078 nan 8.210 nan 0.000 0.540 60 K N 7.604 128.024 120.400 0.033 0.000 2.679 60 K HA 0.513 4.835 4.320 0.002 0.000 0.188 60 K C -2.814 173.797 176.600 0.018 0.000 1.055 60 K CA -1.201 55.106 56.287 0.035 0.000 1.006 60 K CB 0.635 33.130 32.500 -0.008 0.000 1.317 60 K HN 0.194 nan 8.250 nan 0.000 0.584 61 P HA 0.360 nan 4.420 nan 0.000 0.278 61 P C -2.680 174.592 177.300 -0.047 0.000 1.258 61 P CA -1.449 61.629 63.100 -0.036 0.000 0.811 61 P CB 0.286 31.916 31.700 -0.117 0.000 1.063 62 P HA 0.233 nan 4.420 nan 0.000 0.280 62 P C -1.182 176.083 177.300 -0.057 0.000 1.244 62 P CA -0.112 62.947 63.100 -0.068 0.000 0.784 62 P CB 1.087 32.748 31.700 -0.065 0.000 0.913 63 Q N 2.240 122.003 119.800 -0.062 0.000 2.327 63 Q HA 0.381 4.722 4.340 0.002 0.000 0.265 63 Q C -0.512 175.444 176.000 -0.072 0.000 0.993 63 Q CA -0.690 55.076 55.803 -0.063 0.000 0.885 63 Q CB 1.819 30.527 28.738 -0.050 0.000 1.379 63 Q HN 0.333 nan 8.270 nan 0.000 0.408 67 H N -1.738 117.191 119.070 -0.235 0.000 3.838 67 H HA 0.321 4.879 4.556 0.003 0.000 0.255 67 H C 0.194 175.651 175.328 0.215 0.000 1.074 67 H CA 0.160 56.263 56.048 0.091 0.000 1.143 67 H CB 0.194 30.060 29.762 0.174 0.000 1.479 67 H HN 0.454 nan 8.280 nan 0.000 0.644 68 E N 1.939 122.196 120.200 0.095 0.000 2.257 68 E HA 0.400 4.751 4.350 0.002 0.000 0.278 68 E C -0.975 175.790 176.600 0.275 0.000 1.049 68 E CA -0.385 56.158 56.400 0.239 0.000 0.876 68 E CB 2.433 32.224 29.700 0.152 0.000 1.035 68 E HN 0.141 nan 8.360 nan 0.000 0.419 69 V N 1.707 121.794 119.914 0.289 0.000 3.087 69 V HA 0.700 4.821 4.120 0.002 0.000 0.306 69 V C -1.632 174.607 176.094 0.242 0.000 1.187 69 V CA -0.561 61.904 62.300 0.274 0.000 0.999 69 V CB 2.196 34.183 31.823 0.273 0.000 1.049 69 V HN 0.736 nan 8.190 nan 0.000 0.431 70 A N 3.110 126.071 122.820 0.234 0.000 2.343 70 A HA 1.017 5.338 4.320 0.002 0.000 0.308 70 A C -0.144 177.589 177.584 0.248 0.000 1.092 70 A CA 0.204 52.379 52.037 0.230 0.000 0.751 70 A CB 1.613 20.787 19.000 0.290 0.000 1.203 70 A HN 1.758 nan 8.150 nan 0.000 0.452 71 G N 0.211 109.157 108.800 0.243 0.000 2.721 71 G HA2 0.598 4.559 3.960 0.002 0.000 0.296 71 G HA3 0.598 4.559 3.960 0.002 0.000 0.296 71 G C -1.512 173.539 174.900 0.252 0.000 1.383 71 G CA -0.419 44.809 45.100 0.212 0.000 0.788 71 G HN 0.805 nan 8.290 nan 0.000 0.500 72 E N -0.365 119.935 120.200 0.167 0.000 2.234 72 E HA 0.528 4.879 4.350 0.002 0.000 0.266 72 E C -0.799 175.866 176.600 0.109 0.000 0.877 72 E CA -0.660 55.827 56.400 0.145 0.000 0.758 72 E CB 2.355 32.116 29.700 0.102 0.000 1.170 72 E HN 0.254 nan 8.360 nan 0.000 0.415 73 V N 4.994 124.959 119.914 0.084 0.000 2.521 73 V HA 0.025 4.146 4.120 0.002 0.000 0.286 73 V C 1.092 177.232 176.094 0.077 0.000 1.034 73 V CA 0.330 62.671 62.300 0.068 0.000 1.045 73 V CB 0.955 32.795 31.823 0.028 0.000 0.974 73 V HN 0.708 nan 8.190 nan 0.000 0.480 74 V N 1.176 121.149 119.914 0.099 0.000 3.562 74 V HA 0.495 4.616 4.120 0.002 0.000 0.270 74 V C 0.355 176.486 176.094 0.062 0.000 1.418 74 V CA 0.251 62.611 62.300 0.099 0.000 1.033 74 V CB 0.247 32.176 31.823 0.176 0.000 0.820 74 V HN 0.811 nan 8.190 nan 0.000 0.441 75 E N 0.552 120.784 120.200 0.053 0.000 2.321 75 E HA 0.489 4.841 4.350 0.002 0.000 0.281 75 E C -1.832 174.782 176.600 0.022 0.000 0.910 75 E CA -0.720 55.696 56.400 0.027 0.000 0.770 75 E CB 2.417 32.126 29.700 0.014 0.000 1.225 75 E HN 0.189 nan 8.360 nan 0.000 0.417 76 I N 3.009 123.585 120.570 0.010 0.000 2.359 76 I HA 0.361 4.532 4.170 0.002 0.000 0.294 76 I C 1.074 177.193 176.117 0.003 0.000 0.987 76 I CA -0.240 61.062 61.300 0.004 0.000 1.225 76 I CB 0.772 38.769 38.000 -0.004 0.000 1.366 76 I HN 0.630 nan 8.210 nan 0.000 0.466 77 G N 7.034 115.837 108.800 0.005 0.000 2.634 77 G HA2 0.420 4.382 3.960 0.002 0.000 0.255 77 G HA3 0.420 4.382 3.960 0.002 0.000 0.255 77 G C -2.669 172.231 174.900 0.001 0.000 1.205 77 G CA -0.844 44.259 45.100 0.005 0.000 0.884 77 G HN 0.357 nan 8.290 nan 0.000 0.549 78 P HA 0.238 nan 4.420 nan 0.000 0.268 78 P C 0.948 178.248 177.300 -0.000 0.000 1.205 78 P CA 1.254 64.354 63.100 0.000 0.000 0.771 78 P CB 1.121 32.822 31.700 0.002 0.000 0.858 79 G N 1.254 110.052 108.800 -0.002 0.000 2.253 79 G HA2 -0.252 3.709 3.960 0.002 0.000 0.251 79 G HA3 -0.252 3.709 3.960 0.002 0.000 0.251 79 G C 0.138 175.034 174.900 -0.007 0.000 0.998 79 G CA -0.041 45.057 45.100 -0.003 0.000 0.621 79 G HN 0.541 nan 8.290 nan 0.000 0.524 80 V N 1.545 121.453 119.914 -0.009 0.000 2.458 80 V HA 0.400 4.521 4.120 0.002 0.000 0.287 80 V C 0.638 176.718 176.094 -0.022 0.000 1.009 80 V CA 0.849 63.139 62.300 -0.017 0.000 1.091 80 V CB 1.076 32.889 31.823 -0.018 0.000 0.960 80 V HN 0.463 nan 8.190 nan 0.000 0.476 81 E N 2.769 122.952 120.200 -0.028 0.000 2.221 81 E HA 0.648 5.000 4.350 0.002 0.000 0.268 81 E C 0.852 177.422 176.600 -0.050 0.000 0.933 81 E CA 0.460 56.840 56.400 -0.033 0.000 0.809 81 E CB 1.663 31.348 29.700 -0.027 0.000 1.190 81 E HN 0.769 nan 8.360 nan 0.000 0.406 82 G N 1.847 110.614 108.800 -0.055 0.000 2.176 82 G HA2 -0.249 3.712 3.960 0.002 0.000 0.253 82 G HA3 -0.249 3.712 3.960 0.002 0.000 0.253 82 G C 0.049 174.892 174.900 -0.095 0.000 0.979 82 G CA 0.195 45.250 45.100 -0.076 0.000 0.641 82 G HN 0.379 nan 8.290 nan 0.000 0.530 83 I N 0.530 121.052 120.570 -0.080 0.000 2.569 83 I HA 0.591 4.763 4.170 0.002 0.000 0.296 83 I C -0.189 175.895 176.117 -0.054 0.000 1.028 83 I CA -0.813 60.438 61.300 -0.082 0.000 1.082 83 I CB 2.002 39.952 38.000 -0.083 0.000 1.264 83 I HN 0.034 nan 8.210 nan 0.000 0.429 84 E N 3.958 124.129 120.200 -0.048 0.000 2.266 84 E HA 0.397 4.749 4.350 0.002 0.000 0.268 84 E C -1.117 175.475 176.600 -0.014 0.000 0.879 84 E CA -0.980 55.403 56.400 -0.029 0.000 0.762 84 E CB 2.978 32.660 29.700 -0.030 0.000 1.199 84 E HN 0.227 nan 8.360 nan 0.000 0.422 85 V N 2.170 122.082 119.914 -0.002 0.000 2.681 85 V HA 0.031 4.153 4.120 0.002 0.000 0.306 85 V C 1.412 177.514 176.094 0.013 0.000 1.077 85 V CA 2.139 64.447 62.300 0.012 0.000 1.224 85 V CB 0.296 32.127 31.823 0.014 0.000 0.879 85 V HN 1.129 nan 8.190 nan 0.000 0.494 86 G N 3.612 112.428 108.800 0.026 0.000 2.195 86 G HA2 -0.191 3.771 3.960 0.002 0.000 0.246 86 G HA3 -0.191 3.771 3.960 0.002 0.000 0.246 86 G C -0.053 174.868 174.900 0.036 0.000 0.984 86 G CA 0.035 45.151 45.100 0.027 0.000 0.633 86 G HN 0.692 nan 8.290 nan 0.000 0.525 87 D N 0.066 120.482 120.400 0.027 0.000 2.425 87 D HA 0.347 4.989 4.640 0.002 0.000 0.247 87 D C 0.198 176.558 176.300 0.099 0.000 1.147 87 D CA 0.002 54.017 54.000 0.026 0.000 0.879 87 D CB 0.422 41.202 40.800 -0.033 0.000 1.179 87 D HN 0.191 nan 8.370 nan 0.000 0.456 88 Y N 3.625 123.899 120.300 -0.043 0.000 2.393 88 Y HA 0.354 4.905 4.550 0.002 0.000 0.338 88 Y C -0.355 175.526 175.900 -0.032 0.000 1.029 88 Y CA -0.905 57.183 58.100 -0.020 0.000 1.239 88 Y CB 0.174 38.629 38.460 -0.008 0.000 1.170 88 Y HN 0.128 nan 8.280 nan 0.000 0.515 89 V N 2.284 122.118 119.914 -0.134 0.000 3.078 89 V HA 0.866 4.988 4.120 0.002 0.000 0.311 89 V C -0.618 175.410 176.094 -0.110 0.000 1.138 89 V CA -0.719 61.474 62.300 -0.177 0.000 1.007 89 V CB 1.815 33.581 31.823 -0.094 0.000 1.045 89 V HN 0.694 nan 8.190 nan 0.000 0.432 90 S N 0.629 116.323 115.700 -0.010 0.000 2.745 90 S HA 0.916 5.387 4.470 0.002 0.000 0.306 90 S C -0.960 173.651 174.600 0.019 0.000 1.137 90 S CA -0.612 57.658 58.200 0.116 0.000 0.900 90 S CB 2.035 65.437 63.200 0.337 0.000 1.176 90 S HN 0.955 nan 8.310 nan 0.000 0.520 91 V N 1.942 121.899 119.914 0.072 0.000 2.577 91 V HA 0.448 4.570 4.120 0.002 0.000 0.303 91 V C -0.607 175.510 176.094 0.038 0.000 1.042 91 V CA -0.722 61.544 62.300 -0.057 0.000 0.872 91 V CB 1.714 33.463 31.823 -0.123 0.000 0.998 91 V HN 0.834 nan 8.190 nan 0.000 0.423 92 E N 2.769 122.911 120.200 -0.096 0.000 2.289 92 E HA 0.287 4.638 4.350 0.002 0.000 0.278 92 E C 1.066 177.725 176.600 0.098 0.000 1.032 92 E CA 0.316 56.777 56.400 0.101 0.000 0.854 92 E CB 1.638 31.291 29.700 -0.078 0.000 1.046 92 E HN 0.824 nan 8.360 nan 0.000 0.409 93 T N 0.876 115.562 114.554 0.218 0.000 3.054 93 T HA 0.037 4.388 4.350 0.002 0.000 0.259 93 T C 0.478 175.314 174.700 0.227 0.000 1.092 93 T CA 0.240 62.473 62.100 0.222 0.000 1.121 93 T CB -0.323 68.624 68.868 0.131 0.000 0.912 93 T HN 0.500 nan 8.240 nan 0.000 0.489 94 H N 1.316 120.405 119.070 0.031 0.000 2.955 94 H HA 0.288 4.845 4.556 0.002 0.000 0.290 94 H C -0.331 175.001 175.328 0.006 0.000 1.047 94 H CA -0.261 55.797 56.048 0.016 0.000 1.484 94 H CB 0.482 30.242 29.762 -0.004 0.000 1.501 94 H HN 0.327 nan 8.280 nan 0.000 0.521 95 I N 5.359 125.985 120.570 0.092 0.000 2.307 95 I HA 0.089 4.260 4.170 0.002 0.000 0.289 95 I C 0.441 176.593 176.117 0.059 0.000 1.021 95 I CA -0.647 60.694 61.300 0.070 0.000 1.224 95 I CB 0.995 39.043 38.000 0.081 0.000 1.376 95 I HN 0.278 nan 8.210 nan 0.000 0.470 96 V N 3.530 123.477 119.914 0.055 0.000 2.850 96 V HA 0.322 4.443 4.120 0.002 0.000 0.315 96 V C 0.910 177.046 176.094 0.070 0.000 1.064 96 V CA -0.606 61.739 62.300 0.075 0.000 0.979 96 V CB 1.511 33.403 31.823 0.115 0.000 1.039 96 V HN 0.998 nan 8.190 nan 0.000 0.452 97 C N 0.684 120.034 119.300 0.083 0.000 2.485 97 C HA 0.507 4.968 4.460 0.002 0.000 0.277 97 C C 2.177 177.220 174.990 0.088 0.000 1.376 97 C CA 0.638 59.699 59.018 0.072 0.000 1.759 97 C CB -0.949 26.828 27.740 0.062 0.000 1.970 97 C HN 2.401 nan 8.230 nan 0.000 0.509 98 G N 1.829 110.709 108.800 0.134 0.000 2.212 98 G HA2 -0.350 3.611 3.960 0.002 0.000 0.266 98 G HA3 -0.350 3.611 3.960 0.002 0.000 0.266 98 G C 0.894 175.869 174.900 0.126 0.000 0.978 98 G CA 0.993 46.189 45.100 0.160 0.000 0.632 98 G HN 0.847 nan 8.290 nan 0.000 0.537 99 K N -0.397 120.061 120.400 0.097 0.000 2.464 99 K HA 0.350 4.671 4.320 0.002 0.000 0.206 99 K C 1.613 178.259 176.600 0.077 0.000 1.186 99 K CA 0.496 56.830 56.287 0.078 0.000 0.990 99 K CB -0.141 32.397 32.500 0.062 0.000 1.003 99 K HN 0.845 nan 8.250 nan 0.000 0.562 100 C N -0.331 119.015 119.300 0.077 0.000 2.553 100 C HA 0.252 4.714 4.460 0.002 0.000 0.345 100 C C 1.722 176.782 174.990 0.117 0.000 1.369 100 C CA -0.969 58.101 59.018 0.087 0.000 2.447 100 C CB -0.032 27.751 27.740 0.071 0.000 2.358 100 C HN 0.426 nan 8.230 nan 0.000 0.676 101 Y N 1.840 122.131 120.300 -0.015 0.000 2.114 101 Y HA -0.111 4.441 4.550 0.002 0.000 0.282 101 Y C 2.505 178.373 175.900 -0.054 0.000 1.165 101 Y CA 2.729 60.812 58.100 -0.027 0.000 1.148 101 Y CB -1.122 37.324 38.460 -0.024 0.000 0.972 101 Y HN 0.840 nan 8.280 nan 0.000 0.504 102 A N -0.812 121.943 122.820 -0.109 0.000 1.873 102 A HA -0.274 4.047 4.320 0.002 0.000 0.218 102 A C 2.521 179.929 177.584 -0.293 0.000 1.193 102 A CA 2.051 53.938 52.037 -0.249 0.000 0.629 102 A CB -1.628 17.273 19.000 -0.166 0.000 0.826 102 A HN 0.630 nan 8.150 nan 0.000 0.447 103 C N -1.287 117.911 119.300 -0.171 0.000 2.429 103 C HA -0.065 4.397 4.460 0.002 0.000 0.277 103 C C 2.858 177.704 174.990 -0.240 0.000 1.262 103 C CA 1.197 60.102 59.018 -0.189 0.000 1.733 103 C CB -1.364 26.441 27.740 0.108 0.000 2.010 103 C HN 0.605 nan 8.230 nan 0.000 0.483 104 R N 0.037 120.470 120.500 -0.111 0.000 2.189 104 R HA -0.014 4.328 4.340 0.002 0.000 0.223 104 R C 2.022 178.235 176.300 -0.144 0.000 1.092 104 R CA 0.802 56.864 56.100 -0.064 0.000 0.989 104 R CB -0.149 30.167 30.300 0.027 0.000 0.876 104 R HN 0.540 nan 8.270 nan 0.000 0.457 105 R N -0.456 119.874 120.500 -0.282 0.000 2.334 105 R HA 0.093 4.435 4.340 0.002 0.000 0.220 105 R C 0.627 176.754 176.300 -0.289 0.000 0.917 105 R CA 0.517 56.442 56.100 -0.291 0.000 1.073 105 R CB 0.711 30.749 30.300 -0.436 0.000 1.056 105 R HN 0.344 nan 8.270 nan 0.000 0.506 106 G N 1.059 109.593 108.800 -0.443 0.000 2.143 106 G HA2 -0.249 3.712 3.960 0.002 0.000 0.248 106 G HA3 -0.249 3.712 3.960 0.002 0.000 0.248 106 G C 0.166 174.711 174.900 -0.593 0.000 0.991 106 G CA -0.079 44.654 45.100 -0.612 0.000 0.689 106 G HN 0.255 nan 8.290 nan 0.000 0.522 107 Q N -0.041 119.445 119.800 -0.523 0.000 3.035 107 Q HA 0.401 4.742 4.340 0.002 0.000 0.354 107 Q C 0.961 176.784 176.000 -0.295 0.000 1.247 107 Q CA -0.586 55.059 55.803 -0.263 0.000 1.068 107 Q CB -0.160 28.436 28.738 -0.237 0.000 1.424 107 Q HN 0.629 nan 8.270 nan 0.000 0.486 108 Y N -0.290 120.002 120.300 -0.013 0.000 2.274 108 Y HA -0.241 4.310 4.550 0.002 0.000 0.290 108 Y C 2.259 178.125 175.900 -0.057 0.000 1.145 108 Y CA 1.848 59.918 58.100 -0.051 0.000 1.203 108 Y CB -0.576 37.837 38.460 -0.079 0.000 0.984 108 Y HN 0.652 nan 8.280 nan 0.000 0.533 109 H N -1.309 117.719 119.070 -0.071 0.000 2.518 109 H HA 0.009 4.567 4.556 0.002 0.000 0.289 109 H C 0.997 176.317 175.328 -0.013 0.000 1.051 109 H CA 1.200 57.157 56.048 -0.151 0.000 1.280 109 H CB -0.527 29.006 29.762 -0.381 0.000 1.380 109 H HN 0.206 nan 8.280 nan 0.000 0.566 110 V N -2.025 117.628 119.914 -0.434 0.000 2.988 110 V HA 0.220 4.342 4.120 0.002 0.000 0.356 110 V C 0.658 176.671 176.094 -0.135 0.000 1.380 110 V CA -1.016 61.112 62.300 -0.286 0.000 1.184 110 V CB -0.973 30.612 31.823 -0.397 0.000 1.204 110 V HN 0.522 nan 8.190 nan 0.000 0.530 111 C N 1.674 120.945 119.300 -0.048 0.000 2.334 111 C HA 0.002 4.463 4.460 0.002 0.000 0.395 111 C C 1.901 176.893 174.990 0.003 0.000 1.507 111 C CA 0.976 59.997 59.018 0.005 0.000 1.494 111 C CB -0.168 27.616 27.740 0.073 0.000 2.509 111 C HN 0.850 nan 8.230 nan 0.000 0.599 112 Q N 2.685 122.491 119.800 0.009 0.000 2.436 112 Q HA -0.034 4.308 4.340 0.002 0.000 0.209 112 Q C 0.810 176.821 176.000 0.018 0.000 0.965 112 Q CA 1.431 57.243 55.803 0.015 0.000 0.910 112 Q CB -0.033 28.722 28.738 0.029 0.000 0.980 112 Q HN 0.867 nan 8.270 nan 0.000 0.491 113 N N -0.376 118.339 118.700 0.024 0.000 2.416 113 N HA 0.087 4.828 4.740 0.002 0.000 0.267 113 N C -1.156 174.364 175.510 0.017 0.000 1.294 113 N CA -0.173 52.889 53.050 0.021 0.000 0.891 113 N CB 1.207 39.712 38.487 0.029 0.000 1.238 113 N HN -0.093 nan 8.380 nan 0.000 0.508 114 T N 1.503 116.061 114.554 0.007 0.000 2.902 114 T HA 0.080 4.431 4.350 0.002 0.000 0.301 114 T C 0.254 174.936 174.700 -0.029 0.000 1.012 114 T CA 0.298 62.391 62.100 -0.012 0.000 1.151 114 T CB 0.642 69.478 68.868 -0.053 0.000 0.946 114 T HN -0.029 nan 8.240 nan 0.000 0.542 115 K N 2.814 123.203 120.400 -0.020 0.000 2.259 115 K HA 0.490 4.812 4.320 0.002 0.000 0.252 115 K C -0.598 175.989 176.600 -0.023 0.000 0.936 115 K CA -0.817 55.463 56.287 -0.012 0.000 0.810 115 K CB 2.112 34.624 32.500 0.019 0.000 1.143 115 K HN 0.396 nan 8.250 nan 0.000 0.427 116 I N 3.087 123.644 120.570 -0.020 0.000 2.355 116 I HA 0.211 4.383 4.170 0.002 0.000 0.288 116 I C 0.065 176.228 176.117 0.075 0.000 0.999 116 I CA -0.946 60.344 61.300 -0.017 0.000 1.163 116 I CB 0.463 38.426 38.000 -0.062 0.000 1.316 116 I HN 0.502 nan 8.210 nan 0.000 0.454 117 F N 5.773 125.710 119.950 -0.022 0.000 2.578 117 F HA 0.408 4.936 4.527 0.003 0.000 0.381 117 F C 1.380 177.198 175.800 0.030 0.000 1.069 117 F CA 1.324 59.334 58.000 0.016 0.000 1.231 117 F CB 0.597 39.622 39.000 0.042 0.000 1.086 117 F HN 0.819 nan 8.300 nan 0.000 0.564 118 G N 3.391 111.905 108.800 -0.477 0.000 2.176 118 G HA2 -0.250 3.711 3.960 0.002 0.000 0.253 118 G HA3 -0.250 3.711 3.960 0.002 0.000 0.253 118 G C 0.318 175.184 174.900 -0.057 0.000 0.979 118 G CA 0.259 45.185 45.100 -0.289 0.000 0.641 118 G HN 0.780 nan 8.290 nan 0.000 0.530 119 V N -0.587 119.309 119.914 -0.030 0.000 3.159 119 V HA 0.193 4.314 4.120 0.002 0.000 0.234 119 V C 1.567 177.647 176.094 -0.023 0.000 1.313 119 V CA 1.404 63.729 62.300 0.041 0.000 1.271 119 V CB 0.467 32.375 31.823 0.142 0.000 1.053 119 V HN 0.203 nan 8.190 nan 0.000 0.476 120 D N 0.843 121.223 120.400 -0.033 0.000 2.369 120 D HA 0.164 4.805 4.640 0.002 0.000 0.211 120 D C 0.898 177.166 176.300 -0.052 0.000 1.077 120 D CA 0.913 54.890 54.000 -0.039 0.000 0.842 120 D CB 1.112 41.902 40.800 -0.017 0.000 0.947 120 D HN 0.607 nan 8.370 nan 0.000 0.509 121 T N -2.254 112.238 114.554 -0.103 0.000 2.841 121 T HA 0.280 4.631 4.350 0.002 0.000 0.296 121 T C -0.670 173.883 174.700 -0.246 0.000 1.166 121 T CA -0.876 61.135 62.100 -0.148 0.000 1.007 121 T CB 2.509 71.288 68.868 -0.148 0.000 1.253 121 T HN -0.378 nan 8.240 nan 0.000 0.511 122 D N 0.679 120.943 120.400 -0.226 0.000 2.488 122 D HA 0.434 5.076 4.640 0.002 0.000 0.238 122 D C 0.905 176.921 176.300 -0.473 0.000 1.138 122 D CA 0.641 54.495 54.000 -0.243 0.000 0.873 122 D CB 1.015 41.735 40.800 -0.134 0.000 1.183 122 D HN 0.815 nan 8.370 nan 0.000 0.458 123 G N -0.078 108.496 108.800 -0.377 0.000 2.695 123 G HA2 0.391 4.352 3.960 0.002 0.000 0.213 123 G HA3 0.391 4.352 3.960 0.002 0.000 0.213 123 G C 0.627 175.421 174.900 -0.176 0.000 1.406 123 G CA -0.091 44.755 45.100 -0.423 0.000 1.049 123 G HN 0.409 nan 8.290 nan 0.000 0.573 124 V N -3.400 116.446 119.914 -0.114 0.000 3.432 124 V HA 0.429 4.551 4.120 0.002 0.000 0.298 124 V C -0.137 176.068 176.094 0.185 0.000 1.464 124 V CA -0.346 62.013 62.300 0.097 0.000 1.046 124 V CB -0.345 31.620 31.823 0.236 0.000 0.887 124 V HN 0.240 nan 8.190 nan 0.000 0.441 125 F N 3.239 123.177 119.950 -0.020 0.000 2.652 125 F HA 0.839 5.368 4.527 0.003 0.000 0.352 125 F C 0.773 176.247 175.800 -0.543 0.000 1.259 125 F CA -0.569 57.251 58.000 -0.300 0.000 1.249 125 F CB -0.700 38.023 39.000 -0.461 0.000 1.628 125 F HN 0.442 nan 8.300 nan 0.000 0.654 126 A N 1.009 123.857 122.820 0.047 0.000 2.566 126 A HA 0.485 4.806 4.320 0.002 0.000 0.290 126 A C 0.740 178.492 177.584 0.279 0.000 1.071 126 A CA -0.723 51.366 52.037 0.087 0.000 0.658 126 A CB 0.746 19.782 19.000 0.061 0.000 1.285 126 A HN 0.333 nan 8.150 nan 0.000 0.427 127 E N -0.889 119.439 120.200 0.213 0.000 2.152 127 E HA -0.011 4.340 4.350 0.002 0.000 0.192 127 E C -0.664 175.759 176.600 -0.295 0.000 0.983 127 E CA 1.445 57.850 56.400 0.009 0.000 0.818 127 E CB -0.024 29.695 29.700 0.031 0.000 0.758 127 E HN 0.537 nan 8.360 nan 0.000 0.467 128 Y N -1.166 119.213 120.300 0.131 0.000 2.581 128 Y HA 0.612 5.163 4.550 0.002 0.000 0.345 128 Y C -0.576 175.396 175.900 0.119 0.000 1.036 128 Y CA -1.281 56.889 58.100 0.116 0.000 1.042 128 Y CB 2.130 40.640 38.460 0.084 0.000 1.289 128 Y HN -0.189 nan 8.280 nan 0.000 0.471 129 A N 0.946 123.940 122.820 0.290 0.000 2.488 129 A HA 0.713 5.034 4.320 0.002 0.000 0.298 129 A C -1.296 176.431 177.584 0.238 0.000 1.044 129 A CA -0.798 51.388 52.037 0.248 0.000 0.693 129 A CB 0.878 20.047 19.000 0.281 0.000 1.272 129 A HN 0.875 nan 8.150 nan 0.000 0.402 130 V N 0.261 120.305 119.914 0.217 0.000 2.607 130 V HA 0.833 4.954 4.120 0.002 0.000 0.289 130 V C -0.272 175.994 176.094 0.287 0.000 1.053 130 V CA -0.480 61.937 62.300 0.195 0.000 0.996 130 V CB 0.922 32.827 31.823 0.137 0.000 0.995 130 V HN 0.786 nan 8.190 nan 0.000 0.476 131 V N 4.707 124.714 119.914 0.155 0.000 2.686 131 V HA 0.456 4.578 4.120 0.002 0.000 0.306 131 V C -2.578 173.505 176.094 -0.019 0.000 1.065 131 V CA -1.883 60.422 62.300 0.009 0.000 0.894 131 V CB 2.090 33.821 31.823 -0.153 0.000 1.004 131 V HN 0.818 nan 8.190 nan 0.000 0.424 132 P HA 0.085 nan 4.420 nan 0.000 0.262 132 P C 0.718 177.987 177.300 -0.052 0.000 1.182 132 P CA 0.282 63.374 63.100 -0.015 0.000 0.761 132 P CB 0.803 32.506 31.700 0.004 0.000 0.795 133 A N 4.521 127.321 122.820 -0.033 0.000 1.948 133 A HA -0.241 4.081 4.320 0.002 0.000 0.220 133 A C 1.873 179.420 177.584 -0.062 0.000 1.177 133 A CA 1.577 53.583 52.037 -0.052 0.000 0.636 133 A CB -0.986 17.991 19.000 -0.039 0.000 0.815 133 A HN 0.673 nan 8.150 nan 0.000 0.449 134 Q N -0.471 119.314 119.800 -0.024 0.000 2.488 134 Q HA -0.061 4.281 4.340 0.002 0.000 0.211 134 Q C 0.237 176.290 176.000 0.089 0.000 0.967 134 Q CA 1.591 57.405 55.803 0.018 0.000 0.926 134 Q CB -0.590 28.172 28.738 0.038 0.000 0.992 134 Q HN 0.677 nan 8.270 nan 0.000 0.506 135 N N 0.010 118.717 118.700 0.013 0.000 2.203 135 N HA 0.223 4.964 4.740 0.002 0.000 0.207 135 N C -0.540 174.928 175.510 -0.070 0.000 1.130 135 N CA -0.137 52.935 53.050 0.036 0.000 0.861 135 N CB 0.676 39.110 38.487 -0.090 0.000 1.005 135 N HN 0.143 nan 8.380 nan 0.000 0.507 136 I N 0.712 121.192 120.570 -0.150 0.000 2.416 136 I HA 0.077 4.248 4.170 0.002 0.000 0.288 136 I C -0.251 175.645 176.117 -0.367 0.000 1.051 136 I CA -0.297 60.869 61.300 -0.223 0.000 1.375 136 I CB 0.354 38.238 38.000 -0.193 0.000 1.407 136 I HN 0.236 nan 8.210 nan 0.000 0.516 137 W N 7.879 128.834 121.300 -0.575 0.000 2.361 137 W HA 0.299 4.960 4.660 0.002 0.000 0.314 137 W C -0.715 175.548 176.519 -0.427 0.000 1.041 137 W CA -0.948 55.982 57.345 -0.692 0.000 1.241 137 W CB 1.252 30.196 29.460 -0.860 0.000 1.279 137 W HN 0.485 nan 8.180 nan 0.000 0.436 138 K N 4.913 124.711 120.400 -1.003 0.000 2.383 138 K HA 0.070 4.391 4.320 0.002 0.000 0.286 138 K C -0.264 175.829 176.600 -0.845 0.000 1.051 138 K CA 0.155 55.986 56.287 -0.761 0.000 0.974 138 K CB 0.754 32.897 32.500 -0.595 0.000 0.968 138 K HN 0.444 nan 8.250 nan 0.000 0.475 139 N N 4.022 122.441 118.700 -0.469 0.000 2.479 139 N HA 0.192 4.934 4.740 0.002 0.000 0.285 139 N C -2.483 172.978 175.510 -0.081 0.000 1.075 139 N CA -1.605 51.278 53.050 -0.279 0.000 0.967 139 N CB 0.828 38.926 38.487 -0.649 0.000 1.137 139 N HN 0.283 nan 8.380 nan 0.000 0.472 140 P HA -0.001 nan 4.420 nan 0.000 0.266 140 P C -0.200 177.252 177.300 0.254 0.000 1.195 140 P CA 0.066 63.233 63.100 0.112 0.000 0.768 140 P CB 0.804 32.572 31.700 0.113 0.000 0.838 141 K N 0.946 121.476 120.400 0.216 0.000 2.439 141 K HA -0.057 4.264 4.320 0.002 0.000 0.197 141 K C 1.792 178.464 176.600 0.119 0.000 1.041 141 K CA 1.167 57.569 56.287 0.192 0.000 0.970 141 K CB -0.165 32.371 32.500 0.060 0.000 0.773 141 K HN 0.528 nan 8.250 nan 0.000 0.479 142 S N 0.838 116.615 115.700 0.129 0.000 2.447 142 S HA -0.045 4.427 4.470 0.002 0.000 0.233 142 S C 0.954 175.636 174.600 0.137 0.000 1.006 142 S CA 0.344 58.605 58.200 0.102 0.000 0.957 142 S CB -0.410 62.846 63.200 0.093 0.000 0.773 142 S HN 0.139 nan 8.310 nan 0.000 0.507 143 I N 4.440 125.146 120.570 0.226 0.000 2.379 143 I HA 0.245 4.417 4.170 0.002 0.000 0.290 143 I C -2.289 173.982 176.117 0.257 0.000 1.063 143 I CA -2.377 59.083 61.300 0.266 0.000 1.351 143 I CB 0.475 38.654 38.000 0.298 0.000 1.410 143 I HN 0.046 nan 8.210 nan 0.000 0.505 144 P HA 0.108 nan 4.420 nan 0.000 0.268 144 P C -2.235 175.109 177.300 0.073 0.000 1.205 144 P CA -1.357 61.724 63.100 -0.032 0.000 0.771 144 P CB 0.215 31.746 31.700 -0.282 0.000 0.858 145 P HA -0.217 nan 4.420 nan 0.000 0.216 145 P C 1.456 178.837 177.300 0.135 0.000 1.150 145 P CA 1.681 64.903 63.100 0.204 0.000 0.843 145 P CB -0.191 31.585 31.700 0.128 0.000 0.787 146 E N -2.023 118.183 120.200 0.010 0.000 2.268 146 E HA -0.207 4.145 4.350 0.002 0.000 0.195 146 E C 1.084 177.792 176.600 0.180 0.000 0.995 146 E CA 1.106 57.520 56.400 0.024 0.000 0.836 146 E CB -0.721 28.927 29.700 -0.088 0.000 0.763 146 E HN 0.277 nan 8.360 nan 0.000 0.491 147 Y N 0.704 121.054 120.300 0.083 0.000 2.396 147 Y HA 0.359 4.910 4.550 0.002 0.000 0.292 147 Y C 2.634 178.586 175.900 0.086 0.000 1.128 147 Y CA -0.134 58.006 58.100 0.067 0.000 1.194 147 Y CB -0.802 37.696 38.460 0.063 0.000 1.124 147 Y HN 0.145 nan 8.280 nan 0.000 0.543 148 A N -0.713 122.289 122.820 0.303 0.000 1.972 148 A HA -0.199 4.122 4.320 0.002 0.000 0.219 148 A C 2.349 180.058 177.584 0.209 0.000 1.169 148 A CA 2.215 54.391 52.037 0.231 0.000 0.635 148 A CB -1.197 17.922 19.000 0.200 0.000 0.810 148 A HN 0.371 nan 8.150 nan 0.000 0.446 149 T N -0.428 114.253 114.554 0.212 0.000 2.929 149 T HA 0.004 4.355 4.350 0.002 0.000 0.271 149 T C 1.323 176.122 174.700 0.166 0.000 1.085 149 T CA 1.118 63.341 62.100 0.204 0.000 1.125 149 T CB -0.486 68.503 68.868 0.202 0.000 0.874 149 T HN 0.402 nan 8.240 nan 0.000 0.494 150 L N 0.575 121.879 121.223 0.134 0.000 2.591 150 L HA 0.170 4.511 4.340 0.002 0.000 0.228 150 L C 2.419 179.283 176.870 -0.011 0.000 1.133 150 L CA 0.224 55.103 54.840 0.065 0.000 0.880 150 L CB -0.343 41.745 42.059 0.047 0.000 1.033 150 L HN 0.297 nan 8.230 nan 0.000 0.450 151 Q N 0.070 119.860 119.800 -0.017 0.000 2.224 151 Q HA -0.167 4.174 4.340 0.002 0.000 0.203 151 Q C 1.773 177.486 176.000 -0.478 0.000 0.970 151 Q CA 1.066 56.717 55.803 -0.254 0.000 0.865 151 Q CB 0.140 28.739 28.738 -0.231 0.000 0.922 151 Q HN 0.530 nan 8.270 nan 0.000 0.445 152 E N 0.282 120.362 120.200 -0.200 0.000 2.015 152 E HA -0.135 4.216 4.350 0.002 0.000 0.191 152 E C -0.808 175.711 176.600 -0.134 0.000 0.991 152 E CA 1.085 57.391 56.400 -0.157 0.000 0.802 152 E CB -0.912 28.888 29.700 0.167 0.000 0.759 152 E HN 0.347 nan 8.360 nan 0.000 0.447 153 P HA -0.127 nan 4.420 nan 0.000 0.219 153 P C 1.709 178.955 177.300 -0.091 0.000 1.150 153 P CA 0.787 63.869 63.100 -0.031 0.000 0.814 153 P CB 0.010 31.715 31.700 0.009 0.000 0.787 154 L N 0.608 121.745 121.223 -0.143 0.000 2.083 154 L HA 0.017 4.359 4.340 0.002 0.000 0.209 154 L C 2.479 179.213 176.870 -0.228 0.000 1.083 154 L CA 2.086 56.823 54.840 -0.172 0.000 0.752 154 L CB -1.782 40.167 42.059 -0.183 0.000 0.899 154 L HN -0.034 nan 8.230 nan 0.000 0.433 155 G N -0.982 107.603 108.800 -0.358 0.000 2.418 155 G HA2 -0.315 3.646 3.960 0.002 0.000 0.217 155 G HA3 -0.315 3.646 3.960 0.002 0.000 0.217 155 G C 1.408 176.162 174.900 -0.244 0.000 1.158 155 G CA 0.933 45.782 45.100 -0.418 0.000 0.771 155 G HN 0.532 nan 8.290 nan 0.000 0.545 156 N N 0.971 119.568 118.700 -0.171 0.000 2.069 156 N HA -0.067 4.674 4.740 0.002 0.000 0.191 156 N C 2.463 177.963 175.510 -0.016 0.000 1.031 156 N CA 1.332 54.333 53.050 -0.081 0.000 0.852 156 N CB -0.189 38.287 38.487 -0.019 0.000 1.018 156 N HN 0.358 nan 8.380 nan 0.000 0.423 157 A N 0.516 123.351 122.820 0.025 0.000 1.898 157 A HA -0.058 4.263 4.320 0.002 0.000 0.216 157 A C 2.387 180.003 177.584 0.053 0.000 1.181 157 A CA 0.988 53.110 52.037 0.142 0.000 0.620 157 A CB -0.777 18.241 19.000 0.029 0.000 0.819 157 A HN 0.111 nan 8.150 nan 0.000 0.442 158 V N 0.749 120.631 119.914 -0.053 0.000 2.287 158 V HA -0.272 3.850 4.120 0.002 0.000 0.248 158 V C 2.128 178.171 176.094 -0.085 0.000 1.053 158 V CA 2.493 64.746 62.300 -0.080 0.000 1.027 158 V CB -0.752 30.992 31.823 -0.131 0.000 0.646 158 V HN 0.510 nan 8.190 nan 0.000 0.447 159 D N -0.682 119.658 120.400 -0.099 0.000 2.219 159 D HA -0.096 4.545 4.640 0.002 0.000 0.205 159 D C 2.246 178.474 176.300 -0.119 0.000 0.970 159 D CA 1.475 55.408 54.000 -0.111 0.000 0.851 159 D CB -0.231 40.524 40.800 -0.075 0.000 0.943 159 D HN 0.430 nan 8.370 nan 0.000 0.488 160 T N 0.126 114.625 114.554 -0.092 0.000 2.698 160 T HA -0.068 4.283 4.350 0.002 0.000 0.260 160 T C 2.292 176.939 174.700 -0.089 0.000 1.044 160 T CA 0.770 62.786 62.100 -0.140 0.000 1.149 160 T CB -0.433 68.287 68.868 -0.246 0.000 0.864 160 T HN -0.056 nan 8.240 nan 0.000 0.419 161 V N 1.620 121.541 119.914 0.010 0.000 2.287 161 V HA -0.084 4.037 4.120 0.002 0.000 0.248 161 V C 2.044 178.116 176.094 -0.036 0.000 1.053 161 V CA 1.556 63.871 62.300 0.024 0.000 1.027 161 V CB -0.610 31.243 31.823 0.049 0.000 0.646 161 V HN 0.441 nan 8.190 nan 0.000 0.447 162 L N -0.147 121.031 121.223 -0.076 0.000 2.741 162 L HA 0.308 4.649 4.340 0.002 0.000 0.237 162 L C 2.195 178.953 176.870 -0.186 0.000 1.178 162 L CA 0.331 55.107 54.840 -0.106 0.000 0.973 162 L CB -0.426 41.574 42.059 -0.099 0.000 1.255 162 L HN 0.263 nan 8.230 nan 0.000 0.498 163 A N 0.378 123.053 122.820 -0.241 0.000 1.978 163 A HA 0.103 4.425 4.320 0.002 0.000 0.220 163 A C 1.311 178.602 177.584 -0.489 0.000 1.170 163 A CA 1.620 53.367 52.037 -0.483 0.000 0.636 163 A CB -0.315 18.325 19.000 -0.601 0.000 0.810 163 A HN 0.439 nan 8.150 nan 0.000 0.448 164 G N -2.387 106.288 108.800 -0.208 0.000 3.022 164 G HA2 0.538 4.499 3.960 0.002 0.000 0.284 164 G HA3 0.538 4.499 3.960 0.002 0.000 0.284 164 G C -3.232 171.644 174.900 -0.039 0.000 1.375 164 G CA -1.443 43.613 45.100 -0.073 0.000 0.902 164 G HN -0.008 nan 8.290 nan 0.000 0.538 165 P HA 0.266 nan 4.420 nan 0.000 0.267 165 P C 0.025 177.331 177.300 0.010 0.000 1.200 165 P CA 0.070 63.170 63.100 -0.000 0.000 0.772 165 P CB 1.337 33.045 31.700 0.014 0.000 0.855 166 I N 0.622 121.197 120.570 0.009 0.000 4.916 166 I HA 0.094 4.266 4.170 0.002 0.000 0.335 166 I C 0.432 176.567 176.117 0.030 0.000 1.274 166 I CA 0.402 61.714 61.300 0.020 0.000 1.365 166 I CB 0.427 38.435 38.000 0.014 0.000 1.395 166 I HN 0.183 nan 8.210 nan 0.000 0.485 167 S N 0.717 116.431 115.700 0.024 0.000 2.533 167 S HA 0.384 4.855 4.470 0.002 0.000 0.282 167 S C 1.269 175.894 174.600 0.042 0.000 1.304 167 S CA 0.687 58.905 58.200 0.030 0.000 1.063 167 S CB 0.035 63.246 63.200 0.019 0.000 0.881 167 S HN 0.855 nan 8.310 nan 0.000 0.493 168 G N 3.969 112.805 108.800 0.060 0.000 2.233 168 G HA2 -0.209 3.753 3.960 0.002 0.000 0.270 168 G HA3 -0.209 3.753 3.960 0.002 0.000 0.270 168 G C -0.088 174.859 174.900 0.078 0.000 1.011 168 G CA 0.316 45.462 45.100 0.076 0.000 0.762 168 G HN 0.621 nan 8.290 nan 0.000 0.511 169 K N 0.688 121.130 120.400 0.071 0.000 2.138 169 K HA 0.547 4.868 4.320 0.002 0.000 0.263 169 K C 0.710 177.344 176.600 0.056 0.000 0.965 169 K CA -0.038 56.285 56.287 0.059 0.000 0.868 169 K CB 1.733 34.261 32.500 0.048 0.000 1.083 169 K HN 0.475 nan 8.250 nan 0.000 0.443 170 S N 0.229 115.951 115.700 0.037 0.000 2.580 170 S HA 0.468 4.940 4.470 0.002 0.000 0.274 170 S C 0.123 174.734 174.600 0.018 0.000 1.329 170 S CA -0.713 57.487 58.200 0.001 0.000 1.036 170 S CB 0.826 64.011 63.200 -0.025 0.000 0.919 170 S HN 0.246 nan 8.310 nan 0.000 0.515 171 V N 2.882 122.803 119.914 0.012 0.000 2.733 171 V HA 0.461 4.582 4.120 0.002 0.000 0.306 171 V C -0.905 175.229 176.094 0.066 0.000 1.084 171 V CA -0.799 61.534 62.300 0.056 0.000 0.905 171 V CB 1.653 33.511 31.823 0.059 0.000 1.010 171 V HN 0.918 nan 8.190 nan 0.000 0.424 172 L N 5.880 127.182 121.223 0.132 0.000 2.272 172 L HA 0.667 5.008 4.340 0.002 0.000 0.289 172 L C -0.643 176.392 176.870 0.275 0.000 1.032 172 L CA 0.230 55.172 54.840 0.171 0.000 0.810 172 L CB 1.010 43.161 42.059 0.154 0.000 1.205 172 L HN 0.578 nan 8.230 nan 0.000 0.422 173 I N 4.216 124.911 120.570 0.209 0.000 2.339 173 I HA 0.337 4.509 4.170 0.002 0.000 0.290 173 I C -0.072 176.190 176.117 0.241 0.000 0.994 173 I CA -0.366 61.086 61.300 0.253 0.000 1.191 173 I CB 1.811 39.910 38.000 0.164 0.000 1.343 173 I HN 0.701 nan 8.210 nan 0.000 0.458 174 T N 2.343 117.090 114.554 0.323 0.000 2.749 174 T HA 0.749 5.100 4.350 0.002 0.000 0.287 174 T C 0.045 174.870 174.700 0.209 0.000 0.970 174 T CA -0.621 61.628 62.100 0.249 0.000 0.980 174 T CB 1.263 70.322 68.868 0.319 0.000 0.924 174 T HN 1.112 nan 8.240 nan 0.000 0.456 175 G N 1.222 110.092 108.800 0.117 0.000 3.367 175 G HA2 0.442 4.403 3.960 0.002 0.000 0.686 175 G HA3 0.442 4.403 3.960 0.002 0.000 0.686 175 G C -0.135 174.779 174.900 0.023 0.000 1.146 175 G CA -0.529 44.621 45.100 0.084 0.000 0.913 175 G HN 1.567 nan 8.290 nan 0.000 0.554 176 A N 1.858 124.664 122.820 -0.023 0.000 2.956 176 A HA 0.816 5.137 4.320 0.002 0.000 0.294 176 A C 1.258 178.808 177.584 -0.056 0.000 0.993 176 A CA 1.002 52.992 52.037 -0.078 0.000 1.032 176 A CB -0.078 18.867 19.000 -0.091 0.000 1.129 176 A HN 2.172 nan 8.150 nan 0.000 0.505 177 G N 0.401 109.186 108.800 -0.024 0.000 2.570 177 G HA2 0.394 4.356 3.960 0.002 0.000 0.276 177 G HA3 0.394 4.356 3.960 0.002 0.000 0.276 177 G C -0.882 173.990 174.900 -0.046 0.000 1.346 177 G CA -0.739 44.359 45.100 -0.004 0.000 1.034 177 G HN 0.157 nan 8.290 nan 0.000 0.512 178 P HA -0.103 nan 4.420 nan 0.000 0.216 178 P C 2.065 179.305 177.300 -0.100 0.000 1.150 178 P CA 0.726 63.796 63.100 -0.050 0.000 0.843 178 P CB 0.118 31.807 31.700 -0.017 0.000 0.787 179 L N -0.691 120.490 121.223 -0.070 0.000 2.027 179 L HA -0.036 4.306 4.340 0.002 0.000 0.206 179 L C 2.688 179.282 176.870 -0.461 0.000 1.074 179 L CA 2.443 57.234 54.840 -0.081 0.000 0.745 179 L CB -2.183 39.962 42.059 0.143 0.000 0.898 179 L HN 0.075 nan 8.230 nan 0.000 0.433 180 G N -0.361 108.134 108.800 -0.509 0.000 2.442 180 G HA2 -0.227 3.734 3.960 0.002 0.000 0.219 180 G HA3 -0.227 3.734 3.960 0.002 0.000 0.219 180 G C 1.773 176.303 174.900 -0.618 0.000 1.141 180 G CA 0.532 45.103 45.100 -0.882 0.000 0.763 180 G HN 0.294 nan 8.290 nan 0.000 0.554 181 L N -0.248 120.765 121.223 -0.350 0.000 2.056 181 L HA 0.016 4.358 4.340 0.002 0.000 0.207 181 L C 2.914 179.627 176.870 -0.261 0.000 1.078 181 L CA 0.527 55.215 54.840 -0.252 0.000 0.749 181 L CB -0.404 41.552 42.059 -0.171 0.000 0.901 181 L HN 0.182 nan 8.230 nan 0.000 0.433 182 L N -0.436 120.627 121.223 -0.267 0.000 2.042 182 L HA -0.158 4.184 4.340 0.002 0.000 0.210 182 L C 2.696 179.405 176.870 -0.267 0.000 1.076 182 L CA 1.411 56.115 54.840 -0.226 0.000 0.749 182 L CB -1.202 40.754 42.059 -0.171 0.000 0.893 182 L HN 0.327 nan 8.230 nan 0.000 0.432 183 G N 0.509 109.021 108.800 -0.480 0.000 2.476 183 G HA2 -0.261 3.700 3.960 0.002 0.000 0.218 183 G HA3 -0.261 3.700 3.960 0.002 0.000 0.218 183 G C 1.557 176.311 174.900 -0.243 0.000 1.164 183 G CA 1.033 45.865 45.100 -0.448 0.000 0.768 183 G HN 0.325 nan 8.290 nan 0.000 0.560 184 I N 1.463 121.871 120.570 -0.271 0.000 2.179 184 I HA -0.184 3.988 4.170 0.002 0.000 0.242 184 I C 3.307 179.355 176.117 -0.115 0.000 1.088 184 I CA 1.079 62.288 61.300 -0.151 0.000 1.357 184 I CB -0.313 37.600 38.000 -0.145 0.000 1.051 184 I HN 0.239 nan 8.210 nan 0.000 0.409 185 A N 0.503 123.241 122.820 -0.136 0.000 1.902 185 A HA -0.152 4.170 4.320 0.002 0.000 0.217 185 A C 2.454 179.984 177.584 -0.091 0.000 1.181 185 A CA 1.926 53.895 52.037 -0.113 0.000 0.623 185 A CB -1.003 17.915 19.000 -0.136 0.000 0.818 185 A HN 0.245 nan 8.150 nan 0.000 0.443 186 V N -0.202 119.656 119.914 -0.094 0.000 2.295 186 V HA -0.230 3.892 4.120 0.002 0.000 0.246 186 V C 3.056 179.128 176.094 -0.037 0.000 1.049 186 V CA 1.930 64.190 62.300 -0.066 0.000 1.024 186 V CB -1.284 30.502 31.823 -0.061 0.000 0.648 186 V HN 0.621 nan 8.190 nan 0.000 0.447 187 A N -0.264 122.539 122.820 -0.028 0.000 1.877 187 A HA -0.191 4.130 4.320 0.002 0.000 0.216 187 A C 2.286 179.872 177.584 0.004 0.000 1.186 187 A CA 1.638 53.674 52.037 -0.001 0.000 0.620 187 A CB -0.410 18.598 19.000 0.013 0.000 0.822 187 A HN 0.401 nan 8.150 nan 0.000 0.443 188 K N -0.025 120.371 120.400 -0.007 0.000 2.057 188 K HA -0.010 4.312 4.320 0.002 0.000 0.207 188 K C 2.170 178.770 176.600 -0.001 0.000 1.049 188 K CA 1.366 57.656 56.287 0.006 0.000 0.931 188 K CB -0.933 31.562 32.500 -0.008 0.000 0.714 188 K HN 0.450 nan 8.250 nan 0.000 0.440 189 A N 0.838 123.646 122.820 -0.020 0.000 2.067 189 A HA -0.068 4.254 4.320 0.002 0.000 0.219 189 A C 1.963 179.540 177.584 -0.011 0.000 1.158 189 A CA 1.539 53.564 52.037 -0.021 0.000 0.661 189 A CB -0.242 18.736 19.000 -0.036 0.000 0.801 189 A HN 0.210 nan 8.150 nan 0.000 0.452 190 S N -1.736 113.960 115.700 -0.006 0.000 2.575 190 S HA 0.386 4.857 4.470 0.002 0.000 0.215 190 S C 1.304 175.912 174.600 0.013 0.000 0.966 190 S CA 0.675 58.874 58.200 -0.000 0.000 0.911 190 S CB 0.240 63.437 63.200 -0.005 0.000 0.780 190 S HN 1.526 nan 8.310 nan 0.000 0.514 191 G N 1.378 110.192 108.800 0.023 0.000 2.176 191 G HA2 -0.178 3.784 3.960 0.002 0.000 0.232 191 G HA3 -0.178 3.784 3.960 0.002 0.000 0.232 191 G C 0.188 175.131 174.900 0.072 0.000 0.986 191 G CA -0.244 44.879 45.100 0.039 0.000 0.643 191 G HN 0.825 nan 8.290 nan 0.000 0.522 192 A N -0.162 122.702 122.820 0.072 0.000 2.524 192 A HA 0.596 4.918 4.320 0.002 0.000 0.250 192 A C -0.334 177.351 177.584 0.170 0.000 1.078 192 A CA 0.955 53.046 52.037 0.090 0.000 0.761 192 A CB 0.256 19.291 19.000 0.058 0.000 1.012 192 A HN 1.692 nan 8.150 nan 0.000 0.500 193 Y N 3.732 124.051 120.300 0.032 0.000 2.581 193 Y HA 0.560 5.112 4.550 0.002 0.000 0.337 193 Y C -2.668 173.267 175.900 0.059 0.000 1.108 193 Y CA -1.998 56.131 58.100 0.047 0.000 1.033 193 Y CB 2.283 40.765 38.460 0.037 0.000 1.318 193 Y HN 0.549 nan 8.280 nan 0.000 0.459 194 P HA 0.185 nan 4.420 nan 0.000 0.275 194 P C -1.172 175.983 177.300 -0.241 0.000 1.228 194 P CA -0.064 62.517 63.100 -0.864 0.000 0.786 194 P CB 1.751 33.108 31.700 -0.571 0.000 0.927 195 V N 4.946 124.790 119.914 -0.117 0.000 2.333 195 V HA 0.269 4.391 4.120 0.002 0.000 0.274 195 V C 0.624 176.738 176.094 0.033 0.000 1.028 195 V CA -0.396 61.895 62.300 -0.014 0.000 0.851 195 V CB 0.414 32.239 31.823 0.003 0.000 1.000 195 V HN 0.372 nan 8.190 nan 0.000 0.456 196 I N 5.545 126.139 120.570 0.041 0.000 2.336 196 I HA 0.475 4.646 4.170 0.002 0.000 0.292 196 I C -0.466 175.684 176.117 0.055 0.000 0.991 196 I CA -0.673 60.666 61.300 0.065 0.000 1.227 196 I CB 1.792 39.791 38.000 -0.002 0.000 1.366 196 I HN 0.250 nan 8.210 nan 0.000 0.466 197 V N 4.803 124.746 119.914 0.049 0.000 2.448 197 V HA 0.306 4.427 4.120 0.002 0.000 0.295 197 V C 0.029 176.137 176.094 0.023 0.000 1.025 197 V CA -0.493 61.826 62.300 0.032 0.000 0.859 197 V CB 1.733 33.553 31.823 -0.005 0.000 0.988 197 V HN 0.780 nan 8.190 nan 0.000 0.431 198 S N 3.753 119.473 115.700 0.033 0.000 2.429 198 S HA 0.679 5.150 4.470 0.002 0.000 0.302 198 S C -0.715 173.873 174.600 -0.020 0.000 1.115 198 S CA -0.370 57.834 58.200 0.007 0.000 1.095 198 S CB 0.764 63.977 63.200 0.023 0.000 0.987 198 S HN 0.895 nan 8.310 nan 0.000 0.474 199 E N 5.627 125.785 120.200 -0.070 0.000 2.349 199 E HA 0.377 4.728 4.350 0.002 0.000 0.290 199 E C -2.475 174.013 176.600 -0.186 0.000 0.901 199 E CA -1.397 54.939 56.400 -0.107 0.000 0.800 199 E CB 1.584 31.242 29.700 -0.070 0.000 1.303 199 E HN 0.334 nan 8.360 nan 0.000 0.397 200 P HA -0.056 nan 4.420 nan 0.000 0.223 200 P C 0.378 177.556 177.300 -0.203 0.000 1.151 200 P CA 0.303 63.104 63.100 -0.499 0.000 0.787 200 P CB 0.349 31.237 31.700 -1.354 0.000 0.788 201 S N 0.427 116.062 115.700 -0.109 0.000 2.505 201 S HA 0.073 4.545 4.470 0.002 0.000 0.276 201 S C 0.937 175.552 174.600 0.025 0.000 1.274 201 S CA -0.476 57.728 58.200 0.006 0.000 1.053 201 S CB 0.073 63.310 63.200 0.062 0.000 0.919 201 S HN -0.138 nan 8.310 nan 0.000 0.490 202 D N 4.052 124.489 120.400 0.062 0.000 2.117 202 D HA -0.097 4.545 4.640 0.002 0.000 0.198 202 D C 1.365 177.709 176.300 0.073 0.000 0.982 202 D CA 1.195 55.229 54.000 0.057 0.000 0.828 202 D CB -0.404 40.438 40.800 0.071 0.000 0.967 202 D HN 0.726 nan 8.370 nan 0.000 0.464 203 F N 1.764 121.709 119.950 -0.008 0.000 2.069 203 F HA -0.207 4.322 4.527 0.004 0.000 0.298 203 F C 2.396 178.184 175.800 -0.019 0.000 1.113 203 F CA 1.630 59.625 58.000 -0.009 0.000 1.214 203 F CB 0.094 39.096 39.000 0.002 0.000 0.978 203 F HN -0.205 nan 8.300 nan 0.000 0.474 204 R N -0.286 120.175 120.500 -0.066 0.000 2.090 204 R HA -0.100 4.241 4.340 0.002 0.000 0.228 204 R C 2.442 178.640 176.300 -0.169 0.000 1.110 204 R CA 1.213 57.216 56.100 -0.161 0.000 0.973 204 R CB -0.395 29.909 30.300 0.006 0.000 0.869 204 R HN 0.278 nan 8.270 nan 0.000 0.440 205 R N 0.815 121.251 120.500 -0.107 0.000 2.105 205 R HA -0.197 4.145 4.340 0.002 0.000 0.239 205 R C 1.996 178.222 176.300 -0.124 0.000 1.135 205 R CA 1.796 57.838 56.100 -0.096 0.000 0.967 205 R CB -0.005 30.258 30.300 -0.062 0.000 0.861 205 R HN 0.026 nan 8.270 nan 0.000 0.442 206 E N 0.530 120.635 120.200 -0.157 0.000 2.107 206 E HA -0.110 4.242 4.350 0.002 0.000 0.191 206 E C 1.893 178.356 176.600 -0.229 0.000 0.982 206 E CA 1.068 57.366 56.400 -0.169 0.000 0.809 206 E CB -0.213 29.397 29.700 -0.150 0.000 0.756 206 E HN 0.378 nan 8.360 nan 0.000 0.459 207 L N -0.063 120.950 121.223 -0.350 0.000 2.079 207 L HA -0.192 4.150 4.340 0.002 0.000 0.210 207 L C 2.465 179.213 176.870 -0.204 0.000 1.081 207 L CA 1.201 55.848 54.840 -0.321 0.000 0.752 207 L CB -0.644 41.168 42.059 -0.410 0.000 0.896 207 L HN 0.232 nan 8.230 nan 0.000 0.433 208 A N 0.054 122.768 122.820 -0.177 0.000 1.902 208 A HA -0.267 4.054 4.320 0.002 0.000 0.217 208 A C 2.295 179.812 177.584 -0.112 0.000 1.181 208 A CA 2.044 54.001 52.037 -0.134 0.000 0.623 208 A CB -0.389 18.544 19.000 -0.111 0.000 0.818 208 A HN 0.223 nan 8.150 nan 0.000 0.443 209 K N 0.195 120.530 120.400 -0.109 0.000 2.097 209 K HA -0.078 4.243 4.320 0.002 0.000 0.206 209 K C 1.861 178.405 176.600 -0.094 0.000 1.049 209 K CA 1.874 58.105 56.287 -0.094 0.000 0.933 209 K CB -0.234 32.214 32.500 -0.087 0.000 0.717 209 K HN 0.484 nan 8.250 nan 0.000 0.442 210 K N -0.506 119.828 120.400 -0.109 0.000 2.097 210 K HA -0.045 4.276 4.320 0.002 0.000 0.205 210 K C 1.878 178.423 176.600 -0.093 0.000 1.050 210 K CA 1.193 57.420 56.287 -0.100 0.000 0.938 210 K CB -0.025 32.406 32.500 -0.115 0.000 0.718 210 K HN -0.071 nan 8.250 nan 0.000 0.442 211 V N -0.245 119.606 119.914 -0.105 0.000 2.343 211 V HA -0.114 4.007 4.120 0.002 0.000 0.247 211 V C 1.434 177.479 176.094 -0.081 0.000 1.051 211 V CA 1.863 64.104 62.300 -0.099 0.000 1.036 211 V CB -0.170 31.582 31.823 -0.118 0.000 0.654 211 V HN 0.653 nan 8.190 nan 0.000 0.451 212 G N -1.279 107.476 108.800 -0.076 0.000 3.034 212 G HA2 0.200 4.162 3.960 0.002 0.000 0.222 212 G HA3 0.200 4.162 3.960 0.002 0.000 0.222 212 G C 0.038 174.910 174.900 -0.046 0.000 0.980 212 G CA -0.191 44.876 45.100 -0.055 0.000 1.008 212 G HN 0.745 nan 8.290 nan 0.000 0.632 213 A N 0.320 123.105 122.820 -0.058 0.000 2.565 213 A HA 0.445 4.766 4.320 0.002 0.000 0.237 213 A C 1.219 178.766 177.584 -0.062 0.000 1.053 213 A CA 0.993 53.002 52.037 -0.045 0.000 0.755 213 A CB 0.325 19.299 19.000 -0.044 0.000 0.980 213 A HN 0.241 nan 8.150 nan 0.000 0.506 214 D N 0.188 120.554 120.400 -0.057 0.000 2.213 214 D HA 0.046 4.688 4.640 0.002 0.000 0.205 214 D C -0.436 175.606 176.300 -0.431 0.000 0.961 214 D CA 1.686 55.579 54.000 -0.177 0.000 0.853 214 D CB 0.098 40.815 40.800 -0.138 0.000 0.967 214 D HN 0.665 nan 8.370 nan 0.000 0.496 215 Y N -0.462 119.799 120.300 -0.065 0.000 2.524 215 Y HA 0.351 4.902 4.550 0.002 0.000 0.347 215 Y C -0.163 175.708 175.900 -0.048 0.000 1.005 215 Y CA -1.289 56.779 58.100 -0.052 0.000 1.025 215 Y CB 2.242 40.666 38.460 -0.060 0.000 1.275 215 Y HN -0.327 nan 8.280 nan 0.000 0.460 216 V N 0.901 120.879 119.914 0.105 0.000 2.823 216 V HA 0.793 4.914 4.120 0.002 0.000 0.312 216 V C -0.922 175.200 176.094 0.046 0.000 1.072 216 V CA -0.965 61.362 62.300 0.045 0.000 0.937 216 V CB 2.076 33.896 31.823 -0.006 0.000 1.013 216 V HN 0.707 nan 8.190 nan 0.000 0.430 217 I N 2.892 123.474 120.570 0.020 0.000 2.582 217 I HA 0.456 4.627 4.170 0.002 0.000 0.292 217 I C -0.855 175.253 176.117 -0.014 0.000 1.066 217 I CA -0.539 60.768 61.300 0.011 0.000 1.053 217 I CB 2.312 40.317 38.000 0.008 0.000 1.241 217 I HN 0.751 nan 8.210 nan 0.000 0.421 218 N N 8.002 126.696 118.700 -0.010 0.000 2.500 218 N HA 0.289 5.030 4.740 0.002 0.000 0.236 218 N C -1.832 173.674 175.510 -0.007 0.000 1.022 218 N CA -2.420 50.610 53.050 -0.034 0.000 0.935 218 N CB 1.369 39.855 38.487 -0.001 0.000 1.147 218 N HN 0.280 nan 8.380 nan 0.000 0.512 219 P HA -0.050 nan 4.420 nan 0.000 0.226 219 P C 0.790 178.248 177.300 0.264 0.000 1.153 219 P CA 0.714 63.847 63.100 0.056 0.000 0.777 219 P CB 0.062 31.771 31.700 0.015 0.000 0.794 220 F N 0.471 120.438 119.950 0.029 0.000 2.710 220 F HA 0.122 4.650 4.527 0.002 0.000 0.298 220 F C 2.028 177.841 175.800 0.022 0.000 1.137 220 F CA 0.106 58.122 58.000 0.027 0.000 1.444 220 F CB -0.575 38.445 39.000 0.032 0.000 1.111 220 F HN 0.059 nan 8.300 nan 0.000 0.580 221 E N -0.732 119.582 120.200 0.190 0.000 2.441 221 E HA 0.089 4.441 4.350 0.002 0.000 0.212 221 E C 0.069 176.713 176.600 0.074 0.000 0.840 221 E CA 0.122 56.589 56.400 0.111 0.000 1.143 221 E CB 0.785 30.538 29.700 0.090 0.000 1.153 221 E HN 0.350 nan 8.360 nan 0.000 0.539 222 E N 0.962 121.203 120.200 0.068 0.000 2.281 222 E HA 0.204 4.556 4.350 0.002 0.000 0.262 222 E C -0.951 175.673 176.600 0.041 0.000 0.933 222 E CA -0.730 55.696 56.400 0.043 0.000 0.809 222 E CB 1.452 31.171 29.700 0.030 0.000 1.242 222 E HN -0.161 nan 8.360 nan 0.000 0.418 223 D N 1.760 122.173 120.400 0.022 0.000 2.393 223 D HA 0.062 4.704 4.640 0.002 0.000 0.232 223 D C 0.788 177.086 176.300 -0.003 0.000 1.192 223 D CA -0.155 53.852 54.000 0.012 0.000 0.882 223 D CB 1.253 42.055 40.800 0.003 0.000 1.038 223 D HN 0.207 nan 8.370 nan 0.000 0.499 224 V N 4.054 123.967 119.914 -0.002 0.000 2.252 224 V HA -0.276 3.846 4.120 0.002 0.000 0.249 224 V C 2.465 178.530 176.094 -0.048 0.000 1.056 224 V CA 1.470 63.758 62.300 -0.021 0.000 1.022 224 V CB -0.370 31.440 31.823 -0.021 0.000 0.641 224 V HN 0.517 nan 8.190 nan 0.000 0.445 225 V N -0.641 119.241 119.914 -0.052 0.000 2.358 225 V HA -0.240 3.882 4.120 0.002 0.000 0.246 225 V C 2.462 178.520 176.094 -0.060 0.000 1.047 225 V CA 1.842 64.101 62.300 -0.069 0.000 1.035 225 V CB -0.737 31.045 31.823 -0.068 0.000 0.658 225 V HN 0.507 nan 8.190 nan 0.000 0.452 226 K N -0.013 120.360 120.400 -0.044 0.000 2.032 226 K HA -0.218 4.103 4.320 0.002 0.000 0.209 226 K C 2.172 178.741 176.600 -0.052 0.000 1.048 226 K CA 1.823 58.086 56.287 -0.041 0.000 0.927 226 K CB -0.267 32.217 32.500 -0.026 0.000 0.712 226 K HN 0.578 nan 8.250 nan 0.000 0.441 227 E N 0.758 120.926 120.200 -0.054 0.000 2.077 227 E HA -0.112 4.239 4.350 0.002 0.000 0.193 227 E C 1.248 177.775 176.600 -0.121 0.000 0.989 227 E CA 0.618 56.973 56.400 -0.074 0.000 0.800 227 E CB -0.144 29.522 29.700 -0.056 0.000 0.746 227 E HN 0.007 nan 8.360 nan 0.000 0.452 231 I N 1.775 122.220 120.570 -0.208 0.000 2.264 231 I HA -0.174 3.997 4.170 0.002 0.000 0.248 231 I C 1.822 177.826 176.117 -0.188 0.000 1.111 231 I CA 2.093 63.205 61.300 -0.313 0.000 1.382 231 I CB -0.191 37.453 38.000 -0.594 0.000 1.060 231 I HN 0.140 nan 8.210 nan 0.000 0.418 232 T N -3.883 110.588 114.554 -0.139 0.000 3.176 232 T HA 0.140 4.492 4.350 0.002 0.000 0.263 232 T C 0.309 174.977 174.700 -0.054 0.000 1.021 232 T CA -0.413 61.635 62.100 -0.087 0.000 0.905 232 T CB -0.122 68.698 68.868 -0.080 0.000 1.057 232 T HN 0.215 nan 8.240 nan 0.000 0.558 233 D N 1.460 121.829 120.400 -0.052 0.000 2.708 233 D HA -0.187 4.455 4.640 0.002 0.000 0.236 233 D C 1.330 177.611 176.300 -0.031 0.000 1.146 233 D CA 1.571 55.551 54.000 -0.033 0.000 0.662 233 D CB -1.645 39.145 40.800 -0.017 0.000 1.059 233 D HN 0.959 nan 8.370 nan 0.000 0.428 234 G N -0.347 108.430 108.800 -0.040 0.000 2.179 234 G HA2 -0.414 3.547 3.960 0.002 0.000 0.260 234 G HA3 -0.414 3.547 3.960 0.002 0.000 0.260 234 G C 0.873 175.754 174.900 -0.032 0.000 0.977 234 G CA 0.628 45.707 45.100 -0.035 0.000 0.641 234 G HN 0.542 nan 8.290 nan 0.000 0.533 235 N N 0.613 119.295 118.700 -0.031 0.000 2.424 235 N HA 0.411 5.152 4.740 0.002 0.000 0.178 235 N C 1.245 176.739 175.510 -0.027 0.000 1.060 235 N CA 0.627 53.663 53.050 -0.024 0.000 0.901 235 N CB 0.261 38.739 38.487 -0.016 0.000 0.979 235 N HN 1.393 nan 8.380 nan 0.000 0.451 236 G N 0.789 109.565 108.800 -0.039 0.000 2.781 236 G HA2 -0.210 3.751 3.960 0.002 0.000 0.683 236 G HA3 -0.210 3.751 3.960 0.002 0.000 0.683 236 G C -0.267 174.613 174.900 -0.033 0.000 1.390 236 G CA -0.417 44.657 45.100 -0.043 0.000 0.850 236 G HN 0.274 nan 8.290 nan 0.000 0.557 237 V N -1.571 118.326 119.914 -0.028 0.000 2.732 237 V HA 0.562 4.683 4.120 0.002 0.000 0.297 237 V C 1.230 177.338 176.094 0.022 0.000 1.060 237 V CA 0.579 62.876 62.300 -0.005 0.000 1.038 237 V CB 1.643 33.474 31.823 0.013 0.000 1.003 237 V HN 0.686 nan 8.190 nan 0.000 0.481 238 D N 1.799 122.216 120.400 0.030 0.000 2.144 238 D HA -0.006 4.636 4.640 0.002 0.000 0.199 238 D C 0.489 176.828 176.300 0.064 0.000 0.984 238 D CA 1.442 55.466 54.000 0.041 0.000 0.834 238 D CB 0.278 41.102 40.800 0.040 0.000 0.955 238 D HN 0.461 nan 8.370 nan 0.000 0.465 239 V N 0.767 120.731 119.914 0.083 0.000 2.686 239 V HA 0.275 4.397 4.120 0.002 0.000 0.306 239 V C -1.175 175.026 176.094 0.178 0.000 1.065 239 V CA -1.012 61.353 62.300 0.107 0.000 0.894 239 V CB 2.637 34.506 31.823 0.077 0.000 1.004 239 V HN -0.084 nan 8.190 nan 0.000 0.424 240 F N 6.490 126.449 119.950 0.015 0.000 2.449 240 F HA 0.789 5.317 4.527 0.002 0.000 0.342 240 F C -1.226 174.579 175.800 0.008 0.000 1.127 240 F CA -1.297 56.711 58.000 0.013 0.000 0.975 240 F CB 1.287 40.285 39.000 -0.002 0.000 1.146 240 F HN 0.323 nan 8.300 nan 0.000 0.444 241 L N 5.909 126.899 121.223 -0.388 0.000 2.349 241 L HA 0.437 4.778 4.340 0.002 0.000 0.278 241 L C -0.536 175.971 176.870 -0.606 0.000 0.996 241 L CA -0.769 53.776 54.840 -0.491 0.000 0.825 241 L CB 1.707 43.729 42.059 -0.061 0.000 1.243 241 L HN 0.489 nan 8.230 nan 0.000 0.412 242 E N 2.929 122.639 120.200 -0.818 0.000 2.073 242 E HA 0.257 4.609 4.350 0.002 0.000 0.269 242 E C -0.717 175.649 176.600 -0.389 0.000 0.917 242 E CA -0.254 55.866 56.400 -0.466 0.000 0.757 242 E CB 0.946 30.408 29.700 -0.396 0.000 1.111 242 E HN 0.422 nan 8.360 nan 0.000 0.410 243 F N 1.506 121.408 119.950 -0.081 0.000 2.661 243 F HA 0.053 4.581 4.527 0.002 0.000 0.306 243 F C 1.896 177.662 175.800 -0.058 0.000 1.094 243 F CA 0.163 58.118 58.000 -0.075 0.000 1.254 243 F CB 0.658 39.623 39.000 -0.058 0.000 1.040 243 F HN 0.395 nan 8.300 nan 0.000 0.562 244 S N -1.291 114.466 115.700 0.094 0.000 2.514 244 S HA 0.299 4.771 4.470 0.002 0.000 0.223 244 S C 1.876 176.465 174.600 -0.019 0.000 1.046 244 S CA 0.583 58.821 58.200 0.064 0.000 0.914 244 S CB 0.110 63.371 63.200 0.101 0.000 0.807 244 S HN 0.401 nan 8.310 nan 0.000 0.497 245 G N 1.502 110.203 108.800 -0.166 0.000 2.203 245 G HA2 -0.121 3.841 3.960 0.002 0.000 0.263 245 G HA3 -0.121 3.841 3.960 0.002 0.000 0.263 245 G C 0.188 175.055 174.900 -0.054 0.000 1.012 245 G CA 0.187 45.031 45.100 -0.427 0.000 0.749 245 G HN 1.383 nan 8.290 nan 0.000 0.512 246 A N -0.054 122.867 122.820 0.168 0.000 2.276 246 A HA 0.773 5.095 4.320 0.002 0.000 0.300 246 A C -0.379 177.447 177.584 0.403 0.000 1.235 246 A CA -0.913 51.289 52.037 0.275 0.000 0.867 246 A CB 1.069 20.195 19.000 0.211 0.000 1.137 246 A HN 0.059 nan 8.150 nan 0.000 0.527 247 P HA -0.190 nan 4.420 nan 0.000 0.216 247 P C 1.443 178.806 177.300 0.105 0.000 1.150 247 P CA 1.340 64.525 63.100 0.142 0.000 0.843 247 P CB 0.326 32.068 31.700 0.070 0.000 0.787 248 K N -0.138 120.341 120.400 0.132 0.000 2.155 248 K HA 0.001 4.322 4.320 0.002 0.000 0.203 248 K C 1.912 178.574 176.600 0.104 0.000 1.052 248 K CA 1.302 57.649 56.287 0.100 0.000 0.948 248 K CB -1.069 31.502 32.500 0.118 0.000 0.728 248 K HN -0.069 nan 8.250 nan 0.000 0.448 249 A N 0.713 123.630 122.820 0.162 0.000 1.902 249 A HA -0.129 4.192 4.320 0.002 0.000 0.217 249 A C 2.056 179.759 177.584 0.199 0.000 1.181 249 A CA 1.597 53.737 52.037 0.173 0.000 0.623 249 A CB -0.773 18.363 19.000 0.227 0.000 0.818 249 A HN 0.365 nan 8.150 nan 0.000 0.443 250 L N 0.350 121.739 121.223 0.277 0.000 2.012 250 L HA -0.215 4.126 4.340 0.002 0.000 0.210 250 L C 2.350 179.256 176.870 0.061 0.000 1.073 250 L CA 2.907 57.915 54.840 0.280 0.000 0.748 250 L CB -0.734 41.411 42.059 0.143 0.000 0.891 250 L HN 0.644 nan 8.230 nan 0.000 0.431 251 E N -1.117 119.083 120.200 -0.000 0.000 2.051 251 E HA -0.289 4.062 4.350 0.002 0.000 0.192 251 E C 2.122 178.652 176.600 -0.118 0.000 0.991 251 E CA 1.549 57.916 56.400 -0.055 0.000 0.799 251 E CB -0.235 29.447 29.700 -0.030 0.000 0.748 251 E HN 0.714 nan 8.360 nan 0.000 0.449 252 Q N -0.225 119.504 119.800 -0.118 0.000 2.084 252 Q HA -0.116 4.225 4.340 0.002 0.000 0.202 252 Q C 2.275 178.051 176.000 -0.374 0.000 0.978 252 Q CA 1.343 57.043 55.803 -0.172 0.000 0.844 252 Q CB -0.293 28.383 28.738 -0.104 0.000 0.898 252 Q HN 0.466 nan 8.270 nan 0.000 0.426 253 G N 0.858 109.236 108.800 -0.703 0.000 2.440 253 G HA2 -0.232 3.730 3.960 0.002 0.000 0.218 253 G HA3 -0.232 3.730 3.960 0.002 0.000 0.218 253 G C 1.364 175.637 174.900 -1.044 0.000 1.154 253 G CA 0.592 44.657 45.100 -1.725 0.000 0.767 253 G HN 0.194 nan 8.290 nan 0.000 0.552 254 L N -0.199 120.707 121.223 -0.528 0.000 2.201 254 L HA -0.071 4.270 4.340 0.002 0.000 0.212 254 L C 3.086 179.852 176.870 -0.173 0.000 1.105 254 L CA 0.882 55.595 54.840 -0.211 0.000 0.775 254 L CB -0.335 41.653 42.059 -0.118 0.000 0.913 254 L HN 0.300 nan 8.230 nan 0.000 0.440 255 Q N -0.230 119.458 119.800 -0.186 0.000 2.083 255 Q HA -0.092 4.249 4.340 0.002 0.000 0.198 255 Q C 2.414 178.335 176.000 -0.131 0.000 0.969 255 Q CA 1.399 57.126 55.803 -0.127 0.000 0.838 255 Q CB -0.162 28.512 28.738 -0.107 0.000 0.900 255 Q HN 0.533 nan 8.270 nan 0.000 0.436 256 A N 0.561 123.266 122.820 -0.191 0.000 2.067 256 A HA 0.030 4.351 4.320 0.002 0.000 0.217 256 A C 1.135 178.648 177.584 -0.118 0.000 1.156 256 A CA 0.057 51.998 52.037 -0.160 0.000 0.683 256 A CB -0.080 18.800 19.000 -0.199 0.000 0.808 256 A HN 0.212 nan 8.150 nan 0.000 0.455 257 V N 0.719 120.561 119.914 -0.119 0.000 2.715 257 V HA 0.271 4.392 4.120 0.002 0.000 0.299 257 V C 0.906 176.987 176.094 -0.022 0.000 1.054 257 V CA 0.129 62.408 62.300 -0.033 0.000 1.077 257 V CB 1.043 32.884 31.823 0.029 0.000 0.972 257 V HN 0.442 nan 8.190 nan 0.000 0.484 258 T N 7.832 122.384 114.554 -0.004 0.000 2.903 258 T HA 0.240 4.592 4.350 0.002 0.000 0.314 258 T C -2.458 172.244 174.700 0.003 0.000 1.078 258 T CA -0.815 61.283 62.100 -0.004 0.000 1.114 258 T CB 0.863 69.733 68.868 0.003 0.000 0.987 258 T HN 0.685 nan 8.240 nan 0.000 0.548 259 P HA 0.228 nan 4.420 nan 0.000 0.266 259 P C 0.058 177.365 177.300 0.013 0.000 1.195 259 P CA 0.643 63.749 63.100 0.010 0.000 0.768 259 P CB 0.221 31.927 31.700 0.010 0.000 0.838 260 A N 1.814 124.643 122.820 0.014 0.000 2.847 260 A HA -0.141 4.181 4.320 0.002 0.000 0.263 260 A C 1.085 178.678 177.584 0.015 0.000 1.391 260 A CA 1.117 53.161 52.037 0.012 0.000 0.866 260 A CB -2.303 16.706 19.000 0.015 0.000 1.057 260 A HN 0.737 nan 8.150 nan 0.000 0.673 261 G N -1.231 107.580 108.800 0.018 0.000 2.611 261 G HA2 0.460 4.422 3.960 0.002 0.000 0.273 261 G HA3 0.460 4.422 3.960 0.002 0.000 0.273 261 G C 0.145 175.065 174.900 0.033 0.000 1.305 261 G CA 0.115 45.234 45.100 0.032 0.000 1.010 261 G HN 0.767 nan 8.290 nan 0.000 0.509 262 R N -0.980 119.556 120.500 0.059 0.000 2.561 262 R HA 0.521 4.863 4.340 0.002 0.000 0.297 262 R C -1.669 174.680 176.300 0.081 0.000 0.969 262 R CA -0.385 55.754 56.100 0.066 0.000 0.879 262 R CB 1.887 32.257 30.300 0.117 0.000 1.178 262 R HN 0.282 nan 8.270 nan 0.000 0.445 263 V N 2.297 122.235 119.914 0.041 0.000 2.604 263 V HA 0.468 4.590 4.120 0.002 0.000 0.305 263 V C -0.323 175.755 176.094 -0.027 0.000 1.043 263 V CA -0.713 61.585 62.300 -0.003 0.000 0.888 263 V CB 2.205 34.052 31.823 0.040 0.000 0.995 263 V HN 0.777 nan 8.190 nan 0.000 0.429 264 S N 4.915 120.520 115.700 -0.159 0.000 2.478 264 S HA 0.696 5.167 4.470 0.002 0.000 0.312 264 S C -0.650 173.750 174.600 -0.334 0.000 1.094 264 S CA -0.514 57.594 58.200 -0.155 0.000 1.081 264 S CB 1.069 64.160 63.200 -0.182 0.000 1.007 264 S HN 0.528 nan 8.310 nan 0.000 0.475 265 L N 4.167 125.260 121.223 -0.218 0.000 2.294 265 L HA 0.451 4.792 4.340 0.002 0.000 0.283 265 L C 0.306 177.042 176.870 -0.224 0.000 1.015 265 L CA -0.414 54.293 54.840 -0.220 0.000 0.831 265 L CB 1.182 43.208 42.059 -0.055 0.000 1.217 265 L HN 0.562 nan 8.230 nan 0.000 0.420 266 L N 2.419 123.432 121.223 -0.350 0.000 2.445 266 L HA 0.475 4.817 4.340 0.002 0.000 0.207 266 L C 1.356 178.083 176.870 -0.238 0.000 1.053 266 L CA 0.675 55.338 54.840 -0.295 0.000 0.841 266 L CB 0.195 41.995 42.059 -0.430 0.000 1.074 266 L HN 0.530 nan 8.230 nan 0.000 0.479 267 G N 0.672 109.299 108.800 -0.288 0.000 2.544 267 G HA2 0.395 4.356 3.960 0.002 0.000 0.242 267 G HA3 0.395 4.356 3.960 0.002 0.000 0.242 267 G C -0.908 173.700 174.900 -0.488 0.000 1.247 267 G CA -0.335 44.581 45.100 -0.305 0.000 0.840 267 G HN 0.165 nan 8.290 nan 0.000 0.578 268 L N 0.964 121.931 121.223 -0.426 0.000 2.322 268 L HA 0.366 4.708 4.340 0.002 0.000 0.281 268 L C -0.692 175.927 176.870 -0.417 0.000 1.014 268 L CA -0.906 53.701 54.840 -0.389 0.000 0.815 268 L CB 1.495 43.440 42.059 -0.190 0.000 1.247 268 L HN 0.470 nan 8.230 nan 0.000 0.421 269 Y N 2.429 122.732 120.300 0.004 0.000 2.316 269 Y HA 0.275 4.826 4.550 0.002 0.000 0.324 269 Y C -1.122 174.783 175.900 0.009 0.000 1.267 269 Y CA -1.722 56.390 58.100 0.019 0.000 1.311 269 Y CB -0.042 38.436 38.460 0.029 0.000 1.267 269 Y HN 0.470 nan 8.280 nan 0.000 0.516 270 P HA 0.026 nan 4.420 nan 0.000 0.220 270 P C 0.261 177.614 177.300 0.089 0.000 1.148 270 P CA 1.432 64.589 63.100 0.095 0.000 0.803 270 P CB 0.351 32.108 31.700 0.095 0.000 0.782 271 G N -2.056 106.816 108.800 0.120 0.000 2.588 271 G HA2 0.261 4.222 3.960 0.002 0.000 0.281 271 G HA3 0.261 4.222 3.960 0.002 0.000 0.281 271 G C -1.382 173.569 174.900 0.085 0.000 1.223 271 G CA -0.760 44.391 45.100 0.084 0.000 0.871 271 G HN -0.167 nan 8.290 nan 0.000 0.492 272 K N -0.264 120.162 120.400 0.044 0.000 2.380 272 K HA 0.409 4.731 4.320 0.002 0.000 0.267 272 K C 0.176 176.764 176.600 -0.021 0.000 0.990 272 K CA 0.019 56.315 56.287 0.015 0.000 0.946 272 K CB 1.274 33.778 32.500 0.006 0.000 0.937 272 K HN 0.604 nan 8.250 nan 0.000 0.491 273 V N -1.183 118.689 119.914 -0.071 0.000 2.715 273 V HA 0.445 4.567 4.120 0.002 0.000 0.310 273 V C -0.328 175.737 176.094 -0.047 0.000 1.054 273 V CA -0.811 61.419 62.300 -0.117 0.000 0.928 273 V CB 1.937 33.562 31.823 -0.331 0.000 1.007 273 V HN 0.638 nan 8.190 nan 0.000 0.437 274 T N 6.229 120.765 114.554 -0.031 0.000 2.756 274 T HA 0.705 5.056 4.350 0.002 0.000 0.290 274 T C -0.477 174.238 174.700 0.025 0.000 0.985 274 T CA -0.129 61.974 62.100 0.005 0.000 0.955 274 T CB 0.476 69.344 68.868 -0.000 0.000 0.930 274 T HN 0.568 nan 8.240 nan 0.000 0.451 275 I N 2.471 123.098 120.570 0.095 0.000 2.686 275 I HA 0.263 4.434 4.170 0.002 0.000 0.295 275 I C -0.149 176.076 176.117 0.180 0.000 1.114 275 I CA -0.923 60.445 61.300 0.114 0.000 1.038 275 I CB 2.206 40.275 38.000 0.114 0.000 1.238 275 I HN 0.540 nan 8.210 nan 0.000 0.420 276 D N 5.099 125.550 120.400 0.086 0.000 2.489 276 D HA 0.097 4.739 4.640 0.002 0.000 0.237 276 D C 1.038 177.388 176.300 0.084 0.000 1.212 276 D CA 0.206 54.258 54.000 0.087 0.000 1.058 276 D CB -0.081 40.742 40.800 0.038 0.000 1.098 276 D HN 0.310 nan 8.370 nan 0.000 0.509 277 F N 1.484 121.398 119.950 -0.061 0.000 2.134 277 F HA -0.223 4.306 4.527 0.002 0.000 0.299 277 F C 2.107 177.830 175.800 -0.128 0.000 1.097 277 F CA 0.622 58.572 58.000 -0.082 0.000 1.264 277 F CB 0.009 38.957 39.000 -0.087 0.000 1.001 277 F HN 0.268 nan 8.300 nan 0.000 0.479 278 N N 0.387 119.103 118.700 0.028 0.000 2.025 278 N HA -0.188 4.553 4.740 0.002 0.000 0.194 278 N C 1.430 176.818 175.510 -0.203 0.000 1.044 278 N CA 1.592 54.512 53.050 -0.215 0.000 0.851 278 N CB -0.722 37.667 38.487 -0.164 0.000 1.036 278 N HN 0.279 nan 8.380 nan 0.000 0.422 279 N N 0.266 118.994 118.700 0.045 0.000 2.336 279 N HA 0.086 4.827 4.740 0.002 0.000 0.177 279 N C 1.715 177.286 175.510 0.102 0.000 1.018 279 N CA 0.402 53.575 53.050 0.205 0.000 0.878 279 N CB 0.147 38.737 38.487 0.171 0.000 0.997 279 N HN 0.248 nan 8.380 nan 0.000 0.433 280 L N -0.035 121.191 121.223 0.006 0.000 2.354 280 L HA 0.210 4.551 4.340 0.002 0.000 0.212 280 L C 1.770 178.589 176.870 -0.085 0.000 1.091 280 L CA 0.536 55.350 54.840 -0.043 0.000 0.828 280 L CB 0.112 42.121 42.059 -0.083 0.000 0.973 280 L HN 0.020 nan 8.230 nan 0.000 0.461 281 I N -1.120 119.372 120.570 -0.130 0.000 3.443 281 I HA -0.022 4.150 4.170 0.002 0.000 0.277 281 I C 2.059 178.122 176.117 -0.091 0.000 1.169 281 I CA 0.406 61.606 61.300 -0.167 0.000 1.419 281 I CB 0.438 38.214 38.000 -0.374 0.000 1.331 281 I HN -0.000 nan 8.210 nan 0.000 0.458 282 I N 0.325 120.832 120.570 -0.104 0.000 2.296 282 I HA -0.173 3.999 4.170 0.002 0.000 0.242 282 I C 2.061 178.146 176.117 -0.053 0.000 1.087 282 I CA 1.326 62.551 61.300 -0.125 0.000 1.393 282 I CB -0.159 37.697 38.000 -0.240 0.000 1.093 282 I HN 0.046 nan 8.210 nan 0.000 0.421 283 F N 1.399 121.349 119.950 0.001 0.000 2.451 283 F HA -0.071 4.458 4.527 0.002 0.000 0.299 283 F C 2.075 177.867 175.800 -0.014 0.000 1.101 283 F CA 1.033 59.030 58.000 -0.005 0.000 1.436 283 F CB -0.670 38.328 39.000 -0.004 0.000 1.074 283 F HN -0.032 nan 8.300 nan 0.000 0.553 284 K N -0.094 120.393 120.400 0.146 0.000 2.404 284 K HA 0.378 4.699 4.320 0.002 0.000 0.194 284 K C 0.970 177.594 176.600 0.039 0.000 1.023 284 K CA 0.546 56.875 56.287 0.070 0.000 1.094 284 K CB 0.038 32.556 32.500 0.031 0.000 0.841 284 K HN 0.017 nan 8.250 nan 0.000 0.523 285 A N 1.698 124.541 122.820 0.038 0.000 2.640 285 A HA -0.190 4.131 4.320 0.002 0.000 0.300 285 A C 0.072 177.650 177.584 -0.011 0.000 1.499 285 A CA 0.445 52.491 52.037 0.014 0.000 0.759 285 A CB -2.313 16.704 19.000 0.028 0.000 1.048 285 A HN 0.278 nan 8.150 nan 0.000 0.450 286 L N -0.301 120.903 121.223 -0.032 0.000 2.436 286 L HA 0.372 4.714 4.340 0.002 0.000 0.265 286 L C 0.935 177.754 176.870 -0.085 0.000 1.168 286 L CA -0.062 54.749 54.840 -0.049 0.000 0.815 286 L CB 0.874 42.898 42.059 -0.058 0.000 1.109 286 L HN 0.429 nan 8.230 nan 0.000 0.462 287 T N 3.284 117.771 114.554 -0.112 0.000 2.749 287 T HA 0.583 4.934 4.350 0.002 0.000 0.287 287 T C -0.129 174.383 174.700 -0.315 0.000 0.970 287 T CA -0.208 61.749 62.100 -0.238 0.000 0.980 287 T CB 0.650 69.377 68.868 -0.236 0.000 0.924 287 T HN 0.255 nan 8.240 nan 0.000 0.456 288 I N 3.477 123.822 120.570 -0.375 0.000 2.465 288 I HA 0.405 4.577 4.170 0.002 0.000 0.291 288 I C -1.166 174.721 176.117 -0.384 0.000 1.014 288 I CA -1.066 60.063 61.300 -0.285 0.000 1.093 288 I CB 1.621 39.530 38.000 -0.151 0.000 1.267 288 I HN 0.564 nan 8.210 nan 0.000 0.431 289 Y N 3.537 123.812 120.300 -0.041 0.000 2.335 289 Y HA 0.560 5.112 4.550 0.002 0.000 0.338 289 Y C 0.807 176.679 175.900 -0.046 0.000 0.977 289 Y CA -0.862 57.219 58.100 -0.032 0.000 1.114 289 Y CB 1.890 40.327 38.460 -0.039 0.000 1.182 289 Y HN 0.573 nan 8.280 nan 0.000 0.463 290 G N 4.049 112.921 108.800 0.119 0.000 2.390 290 G HA2 0.516 4.478 3.960 0.002 0.000 0.270 290 G HA3 0.516 4.478 3.960 0.002 0.000 0.270 290 G C -0.710 174.233 174.900 0.071 0.000 1.211 290 G CA -0.420 44.719 45.100 0.066 0.000 0.842 290 G HN 0.449 nan 8.290 nan 0.000 0.519 291 I N 1.228 121.802 120.570 0.008 0.000 2.406 291 I HA 0.495 4.667 4.170 0.002 0.000 0.290 291 I C 0.077 176.193 176.117 -0.003 0.000 0.999 291 I CA -0.434 60.862 61.300 -0.006 0.000 1.124 291 I CB 1.413 39.361 38.000 -0.086 0.000 1.289 291 I HN 0.410 nan 8.210 nan 0.000 0.441 292 T N 3.349 117.929 114.554 0.042 0.000 2.956 292 T HA 0.677 5.028 4.350 0.002 0.000 0.312 292 T C 0.038 174.759 174.700 0.035 0.000 1.151 292 T CA 0.629 62.756 62.100 0.045 0.000 1.024 292 T CB 1.604 70.513 68.868 0.068 0.000 1.140 292 T HN 1.200 nan 8.240 nan 0.000 0.473 293 G N 3.595 112.376 108.800 -0.033 0.000 2.569 293 G HA2 -0.147 3.815 3.960 0.002 0.000 0.259 293 G HA3 -0.147 3.815 3.960 0.002 0.000 0.259 293 G C -0.767 173.967 174.900 -0.276 0.000 1.263 293 G CA 0.028 44.970 45.100 -0.262 0.000 0.928 293 G HN 0.912 nan 8.290 nan 0.000 0.572 294 R N -0.987 119.291 120.500 -0.370 0.000 2.725 294 R HA 0.532 4.873 4.340 0.002 0.000 0.277 294 R C -0.959 175.126 176.300 -0.358 0.000 0.987 294 R CA -0.923 54.990 56.100 -0.312 0.000 0.901 294 R CB 1.399 31.531 30.300 -0.279 0.000 1.207 294 R HN 0.678 nan 8.270 nan 0.000 0.463 295 H N 1.760 120.639 119.070 -0.317 0.000 2.767 295 H HA 0.212 4.769 4.556 0.002 0.000 0.316 295 H C -0.419 174.841 175.328 -0.113 0.000 1.059 295 H CA 0.224 56.133 56.048 -0.233 0.000 1.461 295 H CB 0.561 30.190 29.762 -0.222 0.000 1.475 295 H HN 0.117 nan 8.280 nan 0.000 0.531 296 L N 4.082 125.274 121.223 -0.052 0.000 2.318 296 L HA 0.146 4.487 4.340 0.002 0.000 0.277 296 L C -0.370 176.368 176.870 -0.220 0.000 1.008 296 L CA -0.164 54.356 54.840 -0.532 0.000 0.846 296 L CB 0.898 42.439 42.059 -0.864 0.000 1.220 296 L HN 0.805 nan 8.230 nan 0.000 0.423 297 W N 0.284 121.734 121.300 0.250 0.000 2.870 297 W HA 0.150 4.812 4.660 0.002 0.000 0.358 297 W C 1.851 178.565 176.519 0.325 0.000 1.043 297 W CA -0.384 57.110 57.345 0.247 0.000 1.692 297 W CB 0.574 30.208 29.460 0.290 0.000 1.100 297 W HN 0.504 nan 8.180 nan 0.000 0.557 298 E N 0.450 120.915 120.200 0.441 0.000 2.097 298 E HA -0.204 4.147 4.350 0.002 0.000 0.196 298 E C 1.852 178.604 176.600 0.253 0.000 1.000 298 E CA 2.401 59.023 56.400 0.370 0.000 0.804 298 E CB -0.422 29.375 29.700 0.162 0.000 0.740 298 E HN 0.028 nan 8.360 nan 0.000 0.454 299 T N -0.571 114.059 114.554 0.126 0.000 2.746 299 T HA -0.159 4.193 4.350 0.002 0.000 0.267 299 T C 1.275 175.879 174.700 -0.160 0.000 1.039 299 T CA 1.506 63.575 62.100 -0.051 0.000 1.142 299 T CB -0.517 68.268 68.868 -0.139 0.000 0.866 299 T HN 0.350 nan 8.240 nan 0.000 0.444 300 W N 0.278 121.400 121.300 -0.297 0.000 2.388 300 W HA 0.008 4.670 4.660 0.002 0.000 0.294 300 W C 1.976 178.151 176.519 -0.574 0.000 1.212 300 W CA 0.357 57.248 57.345 -0.757 0.000 1.271 300 W CB -0.709 27.825 29.460 -1.544 0.000 1.126 300 W HN 0.292 nan 8.180 nan 0.000 0.535 301 Y N 0.170 120.543 120.300 0.121 0.000 2.145 301 Y HA -0.273 4.278 4.550 0.003 0.000 0.286 301 Y C 2.610 178.602 175.900 0.153 0.000 1.145 301 Y CA 2.087 60.372 58.100 0.307 0.000 1.148 301 Y CB -1.324 37.322 38.460 0.309 0.000 0.981 301 Y HN -0.200 nan 8.280 nan 0.000 0.507 302 T N -0.423 114.263 114.554 0.221 0.000 2.652 302 T HA -0.201 4.151 4.350 0.002 0.000 0.267 302 T C 2.163 176.876 174.700 0.022 0.000 1.039 302 T CA 1.782 63.934 62.100 0.087 0.000 1.153 302 T CB -0.861 68.017 68.868 0.016 0.000 0.863 302 T HN 0.099 nan 8.240 nan 0.000 0.428 303 V N 1.197 121.068 119.914 -0.072 0.000 2.282 303 V HA -0.207 3.914 4.120 0.002 0.000 0.249 303 V C 2.733 178.821 176.094 -0.010 0.000 1.057 303 V CA 2.135 64.360 62.300 -0.125 0.000 1.032 303 V CB -0.911 30.711 31.823 -0.334 0.000 0.645 303 V HN 0.498 nan 8.190 nan 0.000 0.447 304 S N -0.772 114.981 115.700 0.089 0.000 2.370 304 S HA -0.211 4.261 4.470 0.002 0.000 0.226 304 S C 2.187 176.895 174.600 0.180 0.000 1.033 304 S CA 1.358 59.692 58.200 0.222 0.000 1.011 304 S CB -0.225 63.248 63.200 0.455 0.000 0.852 304 S HN 0.453 nan 8.310 nan 0.000 0.457 305 R N 0.807 121.409 120.500 0.170 0.000 2.075 305 R HA 0.089 4.430 4.340 0.002 0.000 0.232 305 R C 2.335 178.680 176.300 0.075 0.000 1.126 305 R CA 0.921 57.097 56.100 0.127 0.000 0.963 305 R CB -1.303 29.071 30.300 0.123 0.000 0.858 305 R HN 0.451 nan 8.270 nan 0.000 0.435 306 L N 0.567 121.817 121.223 0.045 0.000 2.083 306 L HA -0.143 4.198 4.340 0.002 0.000 0.209 306 L C 2.468 179.338 176.870 0.000 0.000 1.083 306 L CA 0.964 55.808 54.840 0.008 0.000 0.752 306 L CB -0.435 41.608 42.059 -0.025 0.000 0.899 306 L HN 0.108 nan 8.230 nan 0.000 0.433 307 L N -0.838 120.396 121.223 0.018 0.000 2.046 307 L HA -0.248 4.093 4.340 0.002 0.000 0.208 307 L C 2.663 179.576 176.870 0.071 0.000 1.077 307 L CA 1.399 56.258 54.840 0.032 0.000 0.747 307 L CB -0.411 41.696 42.059 0.081 0.000 0.896 307 L HN 0.335 nan 8.230 nan 0.000 0.432 308 Q N -0.665 119.189 119.800 0.091 0.000 2.167 308 Q HA -0.165 4.176 4.340 0.002 0.000 0.202 308 Q C 2.375 178.415 176.000 0.066 0.000 0.970 308 Q CA 1.599 57.458 55.803 0.093 0.000 0.855 308 Q CB -0.121 28.677 28.738 0.100 0.000 0.911 308 Q HN 0.587 nan 8.270 nan 0.000 0.438 309 S N -0.472 115.256 115.700 0.048 0.000 2.419 309 S HA -0.077 4.394 4.470 0.002 0.000 0.233 309 S C 1.706 176.320 174.600 0.023 0.000 1.016 309 S CA 0.946 59.164 58.200 0.031 0.000 0.974 309 S CB -0.392 62.819 63.200 0.019 0.000 0.786 309 S HN 0.566 nan 8.310 nan 0.000 0.492 310 G N 1.217 110.030 108.800 0.022 0.000 2.168 310 G HA2 -0.269 3.693 3.960 0.002 0.000 0.263 310 G HA3 -0.269 3.693 3.960 0.002 0.000 0.263 310 G C 0.829 175.720 174.900 -0.015 0.000 0.977 310 G CA 0.581 45.689 45.100 0.014 0.000 0.659 310 G HN 0.506 nan 8.290 nan 0.000 0.533 311 K N -0.334 120.052 120.400 -0.023 0.000 2.400 311 K HA 0.259 4.580 4.320 0.002 0.000 0.194 311 K C 1.293 177.859 176.600 -0.057 0.000 1.033 311 K CA 0.163 56.431 56.287 -0.032 0.000 1.021 311 K CB 0.179 32.666 32.500 -0.022 0.000 0.808 311 K HN 0.503 nan 8.250 nan 0.000 0.505 312 L N 2.176 123.346 121.223 -0.088 0.000 2.290 312 L HA 0.152 4.494 4.340 0.002 0.000 0.284 312 L C 0.474 177.252 176.870 -0.154 0.000 1.078 312 L CA -0.575 54.189 54.840 -0.127 0.000 0.815 312 L CB 0.306 42.265 42.059 -0.166 0.000 1.162 312 L HN -0.101 nan 8.230 nan 0.000 0.435 313 N N 3.740 122.362 118.700 -0.130 0.000 2.868 313 N HA 0.196 4.938 4.740 0.002 0.000 0.252 313 N C 0.536 175.960 175.510 -0.144 0.000 1.130 313 N CA 0.031 53.011 53.050 -0.117 0.000 1.026 313 N CB 0.395 38.831 38.487 -0.086 0.000 1.335 313 N HN 0.605 nan 8.380 nan 0.000 0.516 314 L N 0.286 121.383 121.223 -0.209 0.000 2.307 314 L HA 0.067 4.409 4.340 0.002 0.000 0.211 314 L C 1.155 177.973 176.870 -0.086 0.000 1.099 314 L CA 0.255 54.958 54.840 -0.229 0.000 0.816 314 L CB -0.007 41.742 42.059 -0.516 0.000 0.952 314 L HN 0.288 nan 8.230 nan 0.000 0.455 315 D N 0.855 121.244 120.400 -0.019 0.000 2.104 315 D HA -0.149 4.492 4.640 0.002 0.000 0.194 315 D C -0.481 175.814 176.300 -0.008 0.000 0.994 315 D CA 1.422 55.452 54.000 0.049 0.000 0.830 315 D CB -1.396 39.441 40.800 0.062 0.000 0.959 315 D HN 0.256 nan 8.370 nan 0.000 0.452 316 P HA -0.031 nan 4.420 nan 0.000 0.222 316 P C 1.552 178.808 177.300 -0.075 0.000 1.147 316 P CA 0.699 63.757 63.100 -0.070 0.000 0.790 316 P CB -0.027 31.618 31.700 -0.092 0.000 0.780 317 I N -1.418 119.114 120.570 -0.065 0.000 2.500 317 I HA -0.088 4.084 4.170 0.002 0.000 0.252 317 I C 1.099 177.209 176.117 -0.012 0.000 1.142 317 I CA 0.619 61.886 61.300 -0.055 0.000 1.451 317 I CB -0.327 37.630 38.000 -0.072 0.000 1.093 317 I HN -0.174 nan 8.210 nan 0.000 0.430 318 I N 2.243 122.815 120.570 0.003 0.000 2.293 318 I HA -0.031 4.140 4.170 0.002 0.000 0.299 318 I C 1.553 177.657 176.117 -0.021 0.000 1.153 318 I CA 0.003 61.313 61.300 0.017 0.000 1.302 318 I CB 0.532 38.559 38.000 0.046 0.000 1.460 318 I HN 0.204 nan 8.210 nan 0.000 0.552 319 T N 1.073 115.626 114.554 -0.001 0.000 3.054 319 T HA 0.065 4.417 4.350 0.002 0.000 0.259 319 T C 0.679 175.113 174.700 -0.444 0.000 1.092 319 T CA 0.681 62.703 62.100 -0.130 0.000 1.121 319 T CB -0.057 68.824 68.868 0.021 0.000 0.912 319 T HN 0.447 nan 8.240 nan 0.000 0.489 320 H N 0.794 119.777 119.070 -0.145 0.000 3.018 320 H HA 0.444 5.001 4.556 0.002 0.000 0.334 320 H C -1.141 173.973 175.328 -0.357 0.000 0.983 320 H CA -0.809 55.045 56.048 -0.322 0.000 1.363 320 H CB 1.560 31.079 29.762 -0.404 0.000 1.668 320 H HN 0.135 nan 8.280 nan 0.000 0.513 321 K N 3.309 123.552 120.400 -0.262 0.000 2.281 321 K HA 0.269 4.590 4.320 0.002 0.000 0.272 321 K C -0.967 175.475 176.600 -0.263 0.000 1.048 321 K CA -0.471 55.694 56.287 -0.203 0.000 0.898 321 K CB 0.943 33.374 32.500 -0.115 0.000 1.128 321 K HN 0.360 nan 8.250 nan 0.000 0.460 322 Y N 1.590 121.862 120.300 -0.047 0.000 2.310 322 Y HA 0.199 4.750 4.550 0.002 0.000 0.326 322 Y C 0.385 176.318 175.900 0.054 0.000 1.151 322 Y CA -0.487 57.634 58.100 0.035 0.000 1.195 322 Y CB 1.085 39.617 38.460 0.120 0.000 1.210 322 Y HN 0.222 nan 8.280 nan 0.000 0.483 323 K N 2.697 123.216 120.400 0.199 0.000 2.267 323 K HA 0.434 4.756 4.320 0.002 0.000 0.282 323 K C 0.495 177.118 176.600 0.038 0.000 1.078 323 K CA 0.078 56.411 56.287 0.077 0.000 0.903 323 K CB 0.542 33.069 32.500 0.044 0.000 1.111 323 K HN 0.954 nan 8.250 nan 0.000 0.475 324 G N 2.204 110.939 108.800 -0.109 0.000 2.692 324 G HA2 -0.311 3.650 3.960 0.002 0.000 0.248 324 G HA3 -0.311 3.650 3.960 0.002 0.000 0.248 324 G C -0.006 174.665 174.900 -0.382 0.000 1.340 324 G CA -0.349 44.539 45.100 -0.355 0.000 0.896 324 G HN 0.545 nan 8.290 nan 0.000 0.570 325 F N 0.438 120.277 119.950 -0.185 0.000 2.695 325 F HA 0.256 4.784 4.527 0.002 0.000 0.303 325 F C 2.106 177.848 175.800 -0.096 0.000 1.091 325 F CA 0.456 58.205 58.000 -0.419 0.000 1.300 325 F CB 0.277 38.965 39.000 -0.520 0.000 1.071 325 F HN 0.311 nan 8.300 nan 0.000 0.578 326 D N 0.791 121.276 120.400 0.141 0.000 2.182 326 D HA -0.145 4.496 4.640 0.002 0.000 0.201 326 D C 1.440 177.835 176.300 0.157 0.000 0.986 326 D CA 1.286 55.390 54.000 0.173 0.000 0.847 326 D CB -0.128 40.737 40.800 0.109 0.000 0.942 326 D HN 0.269 nan 8.370 nan 0.000 0.467 327 K N 0.350 120.792 120.400 0.071 0.000 2.500 327 K HA 0.036 4.357 4.320 0.002 0.000 0.206 327 K C 1.240 177.708 176.600 -0.220 0.000 1.034 327 K CA -0.311 55.913 56.287 -0.103 0.000 1.179 327 K CB 0.115 32.529 32.500 -0.143 0.000 0.884 327 K HN 0.291 nan 8.250 nan 0.000 0.493 328 Y N 0.253 120.510 120.300 -0.073 0.000 2.193 328 Y HA -0.211 4.342 4.550 0.003 0.000 0.285 328 Y C 1.450 177.404 175.900 0.090 0.000 1.166 328 Y CA 1.188 59.308 58.100 0.033 0.000 1.181 328 Y CB -0.500 37.993 38.460 0.054 0.000 0.976 328 Y HN 0.065 nan 8.280 nan 0.000 0.520 329 E N 0.421 120.147 120.200 -0.790 0.000 2.077 329 E HA -0.239 4.113 4.350 0.002 0.000 0.193 329 E C 2.215 178.713 176.600 -0.170 0.000 0.989 329 E CA 1.318 57.454 56.400 -0.441 0.000 0.800 329 E CB -0.211 29.212 29.700 -0.462 0.000 0.746 329 E HN 0.746 nan 8.360 nan 0.000 0.452 330 E N 0.731 120.813 120.200 -0.195 0.000 2.051 330 E HA -0.221 4.130 4.350 0.002 0.000 0.192 330 E C 2.103 178.601 176.600 -0.169 0.000 0.991 330 E CA 0.970 57.294 56.400 -0.126 0.000 0.799 330 E CB -0.086 29.564 29.700 -0.083 0.000 0.748 330 E HN 0.196 nan 8.360 nan 0.000 0.449 331 A N 0.770 123.393 122.820 -0.328 0.000 1.869 331 A HA -0.218 4.103 4.320 0.002 0.000 0.218 331 A C 1.988 179.346 177.584 -0.377 0.000 1.203 331 A CA 1.862 53.654 52.037 -0.408 0.000 0.638 331 A CB -1.230 17.397 19.000 -0.622 0.000 0.831 331 A HN 0.389 nan 8.150 nan 0.000 0.450 332 F N 0.142 119.896 119.950 -0.327 0.000 2.161 332 F HA -0.141 4.387 4.527 0.002 0.000 0.300 332 F C 2.553 178.214 175.800 -0.233 0.000 1.089 332 F CA 1.635 59.386 58.000 -0.416 0.000 1.282 332 F CB -0.194 38.183 39.000 -1.038 0.000 1.010 332 F HN 0.196 nan 8.300 nan 0.000 0.485 333 E N 0.361 120.569 120.200 0.014 0.000 2.107 333 E HA -0.046 4.305 4.350 0.002 0.000 0.191 333 E C 1.399 177.999 176.600 0.000 0.000 0.982 333 E CA 0.364 56.799 56.400 0.058 0.000 0.809 333 E CB -0.538 29.201 29.700 0.065 0.000 0.756 333 E HN 0.290 nan 8.360 nan 0.000 0.459 337 A N 0.537 123.382 122.820 0.041 0.000 2.168 337 A HA 0.290 4.612 4.320 0.002 0.000 0.215 337 A C 1.375 178.965 177.584 0.009 0.000 1.152 337 A CA 1.487 53.538 52.037 0.023 0.000 0.716 337 A CB -0.255 18.742 19.000 -0.005 0.000 0.794 337 A HN 0.785 nan 8.150 nan 0.000 0.465 338 G N -0.586 108.219 108.800 0.009 0.000 2.136 338 G HA2 -0.265 3.696 3.960 0.002 0.000 0.242 338 G HA3 -0.265 3.696 3.960 0.002 0.000 0.242 338 G C 0.508 175.401 174.900 -0.012 0.000 0.989 338 G CA 0.547 45.665 45.100 0.030 0.000 0.682 338 G HN 0.592 nan 8.290 nan 0.000 0.522 339 K N 0.789 121.107 120.400 -0.136 0.000 2.469 339 K HA 0.236 4.557 4.320 0.002 0.000 0.201 339 K C 0.846 177.282 176.600 -0.274 0.000 1.028 339 K CA 0.791 56.811 56.287 -0.444 0.000 1.170 339 K CB 0.260 32.533 32.500 -0.378 0.000 0.874 339 K HN 0.576 nan 8.250 nan 0.000 0.507 340 T N -3.365 111.234 114.554 0.075 0.000 2.885 340 T HA 0.518 4.869 4.350 0.002 0.000 0.285 340 T C 0.900 175.796 174.700 0.327 0.000 1.019 340 T CA -0.872 61.372 62.100 0.240 0.000 1.010 340 T CB 2.133 71.024 68.868 0.039 0.000 1.022 340 T HN 0.064 nan 8.240 nan 0.000 0.466 341 G N 1.636 110.607 108.800 0.284 0.000 2.542 341 G HA2 0.366 4.327 3.960 0.002 0.000 0.211 341 G HA3 0.366 4.327 3.960 0.002 0.000 0.211 341 G C -0.147 174.795 174.900 0.070 0.000 1.702 341 G CA -0.113 45.060 45.100 0.122 0.000 0.935 341 G HN 0.656 nan 8.290 nan 0.000 0.509 342 K N 0.110 120.541 120.400 0.052 0.000 2.207 342 K HA 0.604 4.926 4.320 0.002 0.000 0.255 342 K C -1.058 175.556 176.600 0.024 0.000 0.941 342 K CA -0.564 55.735 56.287 0.020 0.000 0.825 342 K CB 2.311 34.816 32.500 0.009 0.000 1.119 342 K HN 0.070 nan 8.250 nan 0.000 0.430 343 V N 2.865 122.744 119.914 -0.057 0.000 2.394 343 V HA 0.322 4.443 4.120 0.002 0.000 0.282 343 V C -0.206 175.764 176.094 -0.207 0.000 1.031 343 V CA -0.855 61.363 62.300 -0.136 0.000 0.881 343 V CB 1.688 33.339 31.823 -0.286 0.000 0.982 343 V HN 0.370 nan 8.190 nan 0.000 0.451 344 V N 5.731 125.537 119.914 -0.180 0.000 2.495 344 V HA 0.536 4.657 4.120 0.002 0.000 0.298 344 V C -0.325 175.645 176.094 -0.207 0.000 1.031 344 V CA -0.549 61.663 62.300 -0.146 0.000 0.871 344 V CB 1.507 33.318 31.823 -0.020 0.000 0.988 344 V HN 0.627 nan 8.190 nan 0.000 0.432 348 K N 0.000 120.353 120.400 -0.079 0.000 2.780 348 K HA 0.000 4.321 4.320 0.002 0.000 0.191 348 K CA 0.000 56.256 56.287 -0.051 0.000 0.838 348 K CB 0.000 32.477 32.500 -0.038 0.000 1.064 348 K HN 0.000 nan 8.250 nan 0.000 0.543