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 2eq9_1_D DATA FIRST_RESID 7 DATA SEQUENCE MKTYDLIVIG TGPGGYHAAI RAAQLGLKVL AVEAGEVGGV cLNVGcIPTK DATA SEQUENCE ALLHAAETLH HLKVAEGFGL KAXKPELDLK KLGGWRDQVV KKLTGGVGTL DATA SEQUENCE LKGNGVELLR GFARLVGPKE VEVXXXXGGE RYGAKSLILA TGSEPLELKG DATA SEQUENCE FPFGEDVWDS TRALKVEGLP KRLLVIGGGA VGLELGQVYR RLGAEVTLIE DATA SEQUENCE YMPEILPQGD PETAALLRRA LEKEGIRVRT KTKAVGYEKK KDGLHVRLEE DATA SEQUENCE GGEGEEVVVD KVLVAVGRKP RTEGLGLEKA GVKVDERGFI RVNARMETSV DATA SEQUENCE PGVYAIGDAA RPPLLAHKAM REGLIAAENA AGKDSAFDYX QVPSVVYTSP DATA SEQUENCE EWAGVGLTEE EAKRAGYKVK VGKFPLAASG RALTLGGAEG MVKVVGDEET DATA SEQUENCE DLLLGVFIVG PQAGELIAEA ALALEMGATL TDLALTVHPH PTLSESLMEA DATA SEQUENCE AEAFHKQAIH ILN 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 7 M HA 0.000 nan 4.480 nan 0.000 0.227 7 M C 0.000 176.252 176.300 -0.079 0.000 1.140 7 M CA 0.000 55.236 55.300 -0.107 0.000 0.988 7 M CB 0.000 32.557 32.600 -0.071 0.000 1.302 8 K N 2.943 123.287 120.400 -0.093 0.000 2.401 8 K HA 0.366 4.686 4.320 0.000 0.000 0.278 8 K C 0.175 176.811 176.600 0.060 0.000 1.018 8 K CA 0.369 56.646 56.287 -0.018 0.000 0.981 8 K CB 0.820 33.394 32.500 0.123 0.000 0.933 8 K HN 0.665 nan 8.250 nan 0.000 0.477 9 T N -0.261 114.225 114.554 -0.114 0.000 2.908 9 T HA 0.582 4.932 4.350 0.000 0.000 0.290 9 T C -0.887 173.656 174.700 -0.262 0.000 1.034 9 T CA -0.799 61.290 62.100 -0.018 0.000 1.010 9 T CB 0.693 69.556 68.868 -0.009 0.000 1.068 9 T HN 0.386 nan 8.240 nan 0.000 0.481 10 Y N -0.526 119.813 120.300 0.065 0.000 2.644 10 Y HA 0.435 4.985 4.550 -0.000 0.000 0.338 10 Y C 0.845 176.769 175.900 0.040 0.000 1.119 10 Y CA -1.381 56.749 58.100 0.049 0.000 1.060 10 Y CB 1.223 39.712 38.460 0.048 0.000 1.294 10 Y HN 0.568 nan 8.280 nan 0.000 0.472 11 D N 0.233 120.751 120.400 0.196 0.000 2.137 11 D HA 0.020 4.660 4.640 0.000 0.000 0.202 11 D C -0.264 176.109 176.300 0.121 0.000 0.970 11 D CA 1.449 55.522 54.000 0.121 0.000 0.837 11 D CB 0.499 41.350 40.800 0.085 0.000 0.981 11 D HN 0.236 nan 8.370 nan 0.000 0.475 12 L N 0.220 121.520 121.223 0.128 0.000 2.422 12 L HA 0.448 4.788 4.340 0.000 0.000 0.264 12 L C -1.684 175.195 176.870 0.014 0.000 0.984 12 L CA -0.564 54.318 54.840 0.071 0.000 0.819 12 L CB 2.435 44.514 42.059 0.034 0.000 1.330 12 L HN -0.224 nan 8.230 nan 0.000 0.410 13 I N 5.083 125.643 120.570 -0.018 0.000 2.418 13 I HA 0.493 4.663 4.170 0.000 0.000 0.287 13 I C -0.977 175.091 176.117 -0.081 0.000 1.008 13 I CA -0.912 60.320 61.300 -0.112 0.000 1.104 13 I CB 2.062 39.996 38.000 -0.109 0.000 1.264 13 I HN 0.269 nan 8.210 nan 0.000 0.438 14 V N 7.292 127.141 119.914 -0.109 0.000 2.417 14 V HA 0.421 4.541 4.120 0.000 0.000 0.291 14 V C 0.123 176.157 176.094 -0.100 0.000 1.024 14 V CA -0.499 61.756 62.300 -0.075 0.000 0.861 14 V CB 1.815 33.607 31.823 -0.052 0.000 0.985 14 V HN 0.473 nan 8.190 nan 0.000 0.436 15 I N 4.837 125.354 120.570 -0.088 0.000 2.291 15 I HA 0.673 4.843 4.170 0.000 0.000 0.290 15 I C 0.765 176.828 176.117 -0.090 0.000 1.050 15 I CA 0.100 61.329 61.300 -0.119 0.000 1.245 15 I CB 0.918 38.835 38.000 -0.139 0.000 1.405 15 I HN 0.896 nan 8.210 nan 0.000 0.478 16 G N 3.483 112.233 108.800 -0.084 0.000 3.069 16 G HA2 -0.120 3.840 3.960 0.000 0.000 0.686 16 G HA3 -0.120 3.840 3.960 0.000 0.000 0.686 16 G C -0.064 174.835 174.900 -0.001 0.000 1.161 16 G CA -0.346 44.728 45.100 -0.044 0.000 0.804 16 G HN 0.720 nan 8.290 nan 0.000 0.608 17 T N 0.212 114.784 114.554 0.030 0.000 3.275 17 T HA 0.632 4.982 4.350 0.000 0.000 0.265 17 T C 1.283 176.104 174.700 0.203 0.000 0.978 17 T CA 0.871 63.033 62.100 0.104 0.000 0.923 17 T CB 0.628 69.532 68.868 0.059 0.000 1.126 17 T HN 1.706 nan 8.240 nan 0.000 0.538 18 G N 2.057 110.939 108.800 0.135 0.000 2.553 18 G HA2 0.448 4.408 3.960 0.000 0.000 0.278 18 G HA3 0.448 4.408 3.960 0.000 0.000 0.278 18 G C -1.502 173.474 174.900 0.127 0.000 1.349 18 G CA -1.616 43.571 45.100 0.145 0.000 1.037 18 G HN 0.062 nan 8.290 nan 0.000 0.508 19 P HA -0.135 nan 4.420 nan 0.000 0.216 19 P C 1.976 179.006 177.300 -0.451 0.000 1.154 19 P CA 2.016 64.897 63.100 -0.366 0.000 0.865 19 P CB -0.002 31.570 31.700 -0.215 0.000 0.789 20 G N -0.633 108.037 108.800 -0.218 0.000 2.414 20 G HA2 -0.175 3.785 3.960 0.000 0.000 0.215 20 G HA3 -0.175 3.785 3.960 0.000 0.000 0.215 20 G C 1.828 176.677 174.900 -0.087 0.000 1.188 20 G CA 0.920 45.929 45.100 -0.151 0.000 0.783 20 G HN 0.354 nan 8.290 nan 0.000 0.537 21 G N 0.602 109.379 108.800 -0.038 0.000 2.459 21 G HA2 -0.258 3.702 3.960 0.000 0.000 0.217 21 G HA3 -0.258 3.702 3.960 0.000 0.000 0.217 21 G C 1.743 176.682 174.900 0.064 0.000 1.183 21 G CA 1.450 46.557 45.100 0.011 0.000 0.776 21 G HN 0.665 nan 8.290 nan 0.000 0.552 22 Y N -0.114 120.214 120.300 0.047 0.000 2.352 22 Y HA 0.077 4.627 4.550 -0.000 0.000 0.292 22 Y C 2.414 178.330 175.900 0.026 0.000 1.136 22 Y CA 1.360 59.477 58.100 0.028 0.000 1.227 22 Y CB -0.750 37.724 38.460 0.023 0.000 0.991 22 Y HN 0.276 nan 8.280 nan 0.000 0.545 23 H N 0.566 119.468 119.070 -0.280 0.000 2.363 23 H HA 0.097 4.653 4.556 0.000 0.000 0.301 23 H C 2.356 177.637 175.328 -0.079 0.000 1.074 23 H CA 1.503 57.437 56.048 -0.190 0.000 1.354 23 H CB -0.394 29.205 29.762 -0.272 0.000 1.397 23 H HN 0.492 nan 8.280 nan 0.000 0.516 24 A N 0.623 123.462 122.820 0.030 0.000 1.873 24 A HA -0.088 4.232 4.320 0.000 0.000 0.215 24 A C 2.535 180.111 177.584 -0.014 0.000 1.186 24 A CA 1.660 53.692 52.037 -0.008 0.000 0.616 24 A CB -1.110 17.876 19.000 -0.023 0.000 0.823 24 A HN 0.462 nan 8.150 nan 0.000 0.442 25 A N -0.066 122.757 122.820 0.005 0.000 1.877 25 A HA -0.098 4.222 4.320 0.000 0.000 0.216 25 A C 2.147 179.731 177.584 -0.000 0.000 1.186 25 A CA 1.623 53.662 52.037 0.002 0.000 0.620 25 A CB -0.596 18.413 19.000 0.016 0.000 0.822 25 A HN 0.503 nan 8.150 nan 0.000 0.443 26 I N -1.363 119.209 120.570 0.003 0.000 2.286 26 I HA -0.180 3.990 4.170 0.000 0.000 0.245 26 I C 2.662 178.760 176.117 -0.032 0.000 1.104 26 I CA 1.535 62.825 61.300 -0.016 0.000 1.397 26 I CB -0.263 37.721 38.000 -0.027 0.000 1.072 26 I HN 0.270 nan 8.210 nan 0.000 0.417 27 R N 1.851 122.326 120.500 -0.041 0.000 2.092 27 R HA -0.077 4.263 4.340 0.000 0.000 0.231 27 R C 2.141 178.424 176.300 -0.028 0.000 1.119 27 R CA 1.733 57.810 56.100 -0.037 0.000 0.970 27 R CB -0.702 29.578 30.300 -0.034 0.000 0.864 27 R HN 0.333 nan 8.270 nan 0.000 0.440 28 A N 0.185 122.989 122.820 -0.028 0.000 1.902 28 A HA -0.031 4.289 4.320 0.000 0.000 0.217 28 A C 2.356 179.934 177.584 -0.009 0.000 1.181 28 A CA 1.752 53.775 52.037 -0.023 0.000 0.623 28 A CB -0.994 17.992 19.000 -0.024 0.000 0.818 28 A HN 0.465 nan 8.150 nan 0.000 0.443 29 A N -0.586 122.230 122.820 -0.006 0.000 1.930 29 A HA -0.179 4.141 4.320 0.000 0.000 0.217 29 A C 2.075 179.657 177.584 -0.004 0.000 1.175 29 A CA 1.530 53.567 52.037 0.001 0.000 0.627 29 A CB -0.546 18.454 19.000 0.001 0.000 0.815 29 A HN 0.658 nan 8.150 nan 0.000 0.443 30 Q N -0.505 119.288 119.800 -0.012 0.000 2.226 30 Q HA 0.020 4.360 4.340 0.000 0.000 0.204 30 Q C 1.357 177.351 176.000 -0.009 0.000 0.975 30 Q CA 0.925 56.720 55.803 -0.013 0.000 0.866 30 Q CB -0.246 28.481 28.738 -0.020 0.000 0.915 30 Q HN 0.626 nan 8.270 nan 0.000 0.440 31 L N -0.513 120.705 121.223 -0.009 0.000 2.612 31 L HA 0.156 4.496 4.340 0.000 0.000 0.230 31 L C 0.904 177.774 176.870 -0.000 0.000 1.140 31 L CA 0.299 55.136 54.840 -0.006 0.000 0.896 31 L CB 0.021 42.074 42.059 -0.010 0.000 1.065 31 L HN 0.425 nan 8.230 nan 0.000 0.447 32 G N 0.022 108.823 108.800 0.003 0.000 2.157 32 G HA2 -0.243 3.717 3.960 0.000 0.000 0.248 32 G HA3 -0.243 3.717 3.960 0.000 0.000 0.248 32 G C 0.179 175.088 174.900 0.015 0.000 0.979 32 G CA -0.289 44.816 45.100 0.008 0.000 0.650 32 G HN 0.213 nan 8.290 nan 0.000 0.529 33 L N 0.082 121.316 121.223 0.018 0.000 2.399 33 L HA 0.486 4.826 4.340 0.000 0.000 0.266 33 L C 0.886 177.786 176.870 0.048 0.000 1.114 33 L CA -0.761 54.098 54.840 0.032 0.000 0.804 33 L CB 1.228 43.305 42.059 0.029 0.000 1.146 33 L HN 0.122 nan 8.230 nan 0.000 0.451 34 K N 2.079 122.523 120.400 0.073 0.000 2.285 34 K HA 0.469 4.789 4.320 0.000 0.000 0.286 34 K C -1.299 175.411 176.600 0.185 0.000 1.072 34 K CA -0.405 55.950 56.287 0.114 0.000 0.913 34 K CB 0.949 33.505 32.500 0.092 0.000 1.067 34 K HN 0.378 nan 8.250 nan 0.000 0.479 35 V N 5.385 125.392 119.914 0.154 0.000 2.628 35 V HA 0.399 4.519 4.120 0.000 0.000 0.306 35 V C -0.856 175.228 176.094 -0.017 0.000 1.045 35 V CA -1.130 61.218 62.300 0.080 0.000 0.905 35 V CB 1.520 33.352 31.823 0.015 0.000 0.997 35 V HN 0.676 nan 8.190 nan 0.000 0.436 36 L N 4.118 125.174 121.223 -0.279 0.000 2.325 36 L HA 0.897 5.237 4.340 0.000 0.000 0.281 36 L C 0.072 176.748 176.870 -0.323 0.000 1.004 36 L CA -0.248 54.280 54.840 -0.520 0.000 0.823 36 L CB 1.177 42.463 42.059 -1.289 0.000 1.236 36 L HN 0.789 nan 8.230 nan 0.000 0.415 37 A N 5.346 128.033 122.820 -0.222 0.000 2.288 37 A HA 0.746 5.066 4.320 0.000 0.000 0.320 37 A C -1.031 176.445 177.584 -0.180 0.000 1.217 37 A CA -0.531 51.411 52.037 -0.157 0.000 0.840 37 A CB 0.995 19.945 19.000 -0.083 0.000 1.179 37 A HN 0.524 nan 8.150 nan 0.000 0.504 38 V N 2.337 122.142 119.914 -0.182 0.000 2.398 38 V HA 0.563 4.683 4.120 0.000 0.000 0.286 38 V C -0.282 175.734 176.094 -0.129 0.000 1.026 38 V CA -0.463 61.726 62.300 -0.185 0.000 0.868 38 V CB 1.325 33.008 31.823 -0.234 0.000 0.982 38 V HN 0.963 nan 8.190 nan 0.000 0.443 39 E N 3.439 123.580 120.200 -0.098 0.000 2.241 39 E HA 0.692 5.042 4.350 0.000 0.000 0.263 39 E C 0.330 176.909 176.600 -0.034 0.000 0.882 39 E CA -0.131 56.233 56.400 -0.060 0.000 0.769 39 E CB 1.878 31.554 29.700 -0.040 0.000 1.185 39 E HN 0.634 nan 8.360 nan 0.000 0.415 40 A N 3.149 125.963 122.820 -0.010 0.000 2.067 40 A HA 0.373 4.693 4.320 0.000 0.000 0.217 40 A C 1.106 178.725 177.584 0.058 0.000 1.156 40 A CA 1.329 53.405 52.037 0.065 0.000 0.683 40 A CB -0.063 19.046 19.000 0.181 0.000 0.808 40 A HN 0.625 nan 8.150 nan 0.000 0.455 41 G N -1.193 107.624 108.800 0.028 0.000 3.382 41 G HA2 0.441 4.401 3.960 0.000 0.000 0.183 41 G HA3 0.441 4.401 3.960 0.000 0.000 0.183 41 G C -0.956 173.943 174.900 -0.003 0.000 1.246 41 G CA -0.356 44.753 45.100 0.015 0.000 0.828 41 G HN 0.064 nan 8.290 nan 0.000 0.728 42 E N 0.793 120.988 120.200 -0.009 0.000 2.313 42 E HA 0.392 4.742 4.350 0.000 0.000 0.276 42 E C 0.024 176.613 176.600 -0.019 0.000 1.031 42 E CA -0.299 56.089 56.400 -0.019 0.000 0.857 42 E CB 2.055 31.740 29.700 -0.025 0.000 1.040 42 E HN 0.102 nan 8.360 nan 0.000 0.408 43 V N 1.895 121.791 119.914 -0.031 0.000 2.740 43 V HA 0.272 4.392 4.120 0.000 0.000 0.303 43 V C 1.516 177.589 176.094 -0.035 0.000 1.054 43 V CA 1.501 63.779 62.300 -0.037 0.000 1.106 43 V CB 0.746 32.531 31.823 -0.064 0.000 0.957 43 V HN 1.024 nan 8.190 nan 0.000 0.486 44 G N 2.514 111.313 108.800 -0.002 0.000 2.213 44 G HA2 0.092 4.052 3.960 0.000 0.000 0.226 44 G HA3 0.092 4.052 3.960 0.000 0.000 0.226 44 G C 0.954 175.910 174.900 0.093 0.000 0.992 44 G CA 0.186 45.309 45.100 0.039 0.000 0.632 44 G HN 2.273 nan 8.290 nan 0.000 0.511 45 G N -1.307 107.525 108.800 0.054 0.000 2.601 45 G HA2 -0.048 3.912 3.960 0.000 0.000 0.252 45 G HA3 -0.048 3.912 3.960 0.000 0.000 0.252 45 G C 1.095 176.007 174.900 0.020 0.000 1.294 45 G CA 1.184 46.309 45.100 0.040 0.000 0.912 45 G HN 1.294 nan 8.290 nan 0.000 0.574 46 V N 0.018 119.940 119.914 0.014 0.000 2.307 46 V HA -0.216 3.904 4.120 0.000 0.000 0.245 46 V C 3.151 179.246 176.094 0.000 0.000 1.045 46 V CA 2.845 65.145 62.300 0.000 0.000 1.024 46 V CB -1.031 30.791 31.823 -0.001 0.000 0.651 46 V HN 1.122 nan 8.190 nan 0.000 0.449 47 c N -0.037 118.571 118.600 0.014 0.000 2.398 47 c HA -0.198 4.372 4.570 0.000 0.000 0.276 47 c C 2.547 176.636 174.090 -0.002 0.000 1.222 47 c CA 1.526 57.861 56.329 0.011 0.000 1.746 47 c CB -1.052 41.475 42.510 0.029 0.000 2.039 47 c HN 0.528 nan 8.230 nan 0.000 0.470 48 L N 1.122 122.353 121.223 0.013 0.000 2.179 48 L HA 0.043 4.383 4.340 0.000 0.000 0.208 48 L C 2.409 179.253 176.870 -0.044 0.000 1.096 48 L CA 1.575 56.405 54.840 -0.015 0.000 0.779 48 L CB -0.758 41.299 42.059 -0.003 0.000 0.922 48 L HN 0.450 nan 8.230 nan 0.000 0.443 49 N N -0.725 117.954 118.700 -0.035 0.000 2.349 49 N HA 0.035 4.775 4.740 0.000 0.000 0.180 49 N C 1.130 176.609 175.510 -0.052 0.000 1.024 49 N CA 1.622 54.644 53.050 -0.047 0.000 0.869 49 N CB 0.704 39.169 38.487 -0.038 0.000 1.022 49 N HN 0.289 nan 8.380 nan 0.000 0.433 50 V N -3.199 116.689 119.914 -0.042 0.000 3.111 50 V HA 0.619 4.739 4.120 0.000 0.000 0.343 50 V C 0.637 176.712 176.094 -0.033 0.000 1.417 50 V CA -0.138 62.135 62.300 -0.044 0.000 1.142 50 V CB 0.543 32.337 31.823 -0.048 0.000 1.114 50 V HN 0.140 nan 8.190 nan 0.000 0.520 51 G N -0.205 108.577 108.800 -0.030 0.000 3.054 51 G HA2 0.169 4.129 3.960 0.000 0.000 0.201 51 G HA3 0.169 4.129 3.960 0.000 0.000 0.201 51 G C 1.038 175.918 174.900 -0.033 0.000 1.694 51 G CA 0.740 45.829 45.100 -0.019 0.000 0.742 51 G HN 0.245 nan 8.290 nan 0.000 0.790 52 c N 1.035 119.612 118.600 -0.037 0.000 2.336 52 c HA -0.123 4.447 4.570 0.000 0.000 0.275 52 c C 2.802 176.817 174.090 -0.124 0.000 1.175 52 c CA 0.754 57.033 56.329 -0.084 0.000 1.771 52 c CB -1.256 41.212 42.510 -0.069 0.000 2.030 52 c HN 0.415 nan 8.230 nan 0.000 0.442 53 I N 2.284 122.794 120.570 -0.101 0.000 2.076 53 I HA -0.122 4.049 4.170 0.000 0.000 0.237 53 I C 0.162 176.196 176.117 -0.138 0.000 1.059 53 I CA 1.913 63.139 61.300 -0.124 0.000 1.317 53 I CB -2.903 35.031 38.000 -0.109 0.000 1.037 53 I HN 0.268 nan 8.210 nan 0.000 0.398 54 P HA -0.125 nan 4.420 nan 0.000 0.218 54 P C 1.675 178.932 177.300 -0.071 0.000 1.148 54 P CA 1.673 64.702 63.100 -0.119 0.000 0.822 54 P CB -0.228 31.418 31.700 -0.091 0.000 0.784 55 T N 0.197 114.720 114.554 -0.051 0.000 2.737 55 T HA -0.096 4.254 4.350 0.000 0.000 0.265 55 T C 1.856 176.551 174.700 -0.009 0.000 1.038 55 T CA 1.641 63.735 62.100 -0.010 0.000 1.144 55 T CB -0.403 68.463 68.868 -0.004 0.000 0.866 55 T HN 0.080 nan 8.240 nan 0.000 0.434 56 K N 1.303 121.654 120.400 -0.081 0.000 2.147 56 K HA 0.149 4.469 4.320 0.000 0.000 0.205 56 K C 2.281 178.914 176.600 0.054 0.000 1.049 56 K CA 1.017 57.261 56.287 -0.070 0.000 0.936 56 K CB -0.535 31.838 32.500 -0.212 0.000 0.722 56 K HN 0.304 nan 8.250 nan 0.000 0.446 57 A N 0.572 123.392 122.820 -0.000 0.000 1.873 57 A HA -0.122 4.198 4.320 0.000 0.000 0.215 57 A C 2.094 179.858 177.584 0.300 0.000 1.186 57 A CA 1.282 53.358 52.037 0.064 0.000 0.616 57 A CB -0.677 18.103 19.000 -0.367 0.000 0.823 57 A HN 0.197 nan 8.150 nan 0.000 0.442 58 L N -0.705 120.614 121.223 0.160 0.000 2.042 58 L HA -0.202 4.138 4.340 0.000 0.000 0.210 58 L C 2.602 179.571 176.870 0.164 0.000 1.076 58 L CA 1.178 56.117 54.840 0.165 0.000 0.749 58 L CB -0.593 41.518 42.059 0.086 0.000 0.893 58 L HN 0.375 nan 8.230 nan 0.000 0.432 59 L N -1.029 120.288 121.223 0.157 0.000 2.083 59 L HA -0.264 4.076 4.340 0.000 0.000 0.209 59 L C 2.676 179.655 176.870 0.181 0.000 1.083 59 L CA 1.202 56.135 54.840 0.155 0.000 0.752 59 L CB -0.608 41.551 42.059 0.167 0.000 0.899 59 L HN 0.319 nan 8.230 nan 0.000 0.433 60 H N -0.100 119.065 119.070 0.159 0.000 2.353 60 H HA -0.121 4.435 4.556 0.000 0.000 0.300 60 H C 2.093 177.492 175.328 0.119 0.000 1.090 60 H CA 1.514 57.656 56.048 0.157 0.000 1.327 60 H CB 0.074 29.968 29.762 0.220 0.000 1.383 60 H HN 0.275 nan 8.280 nan 0.000 0.508 61 A N 0.841 123.693 122.820 0.053 0.000 1.877 61 A HA -0.032 4.288 4.320 0.000 0.000 0.216 61 A C 2.631 180.181 177.584 -0.057 0.000 1.186 61 A CA 1.723 53.718 52.037 -0.071 0.000 0.620 61 A CB -1.367 17.670 19.000 0.061 0.000 0.822 61 A HN 0.607 nan 8.150 nan 0.000 0.443 62 A N -0.243 122.586 122.820 0.016 0.000 1.933 62 A HA -0.163 4.157 4.320 0.000 0.000 0.218 62 A C 1.979 179.591 177.584 0.046 0.000 1.175 62 A CA 2.224 54.280 52.037 0.030 0.000 0.628 62 A CB -0.447 18.579 19.000 0.043 0.000 0.814 62 A HN 0.556 nan 8.150 nan 0.000 0.444 63 E N -0.148 120.066 120.200 0.022 0.000 2.106 63 E HA -0.100 4.250 4.350 0.000 0.000 0.192 63 E C 1.940 178.560 176.600 0.034 0.000 0.984 63 E CA 2.008 58.439 56.400 0.052 0.000 0.806 63 E CB -0.733 28.992 29.700 0.042 0.000 0.750 63 E HN 0.472 nan 8.360 nan 0.000 0.458 64 T N 1.189 115.673 114.554 -0.117 0.000 2.708 64 T HA -0.136 4.214 4.350 0.000 0.000 0.266 64 T C 1.708 176.403 174.700 -0.009 0.000 1.037 64 T CA 1.308 63.341 62.100 -0.112 0.000 1.146 64 T CB -0.409 68.300 68.868 -0.265 0.000 0.865 64 T HN 0.176 nan 8.240 nan 0.000 0.435 65 L N 0.723 121.938 121.223 -0.012 0.000 1.994 65 L HA -0.076 4.264 4.340 0.000 0.000 0.208 65 L C 2.310 179.204 176.870 0.041 0.000 1.071 65 L CA 2.138 56.982 54.840 0.006 0.000 0.745 65 L CB -0.933 41.130 42.059 0.007 0.000 0.892 65 L HN 0.330 nan 8.230 nan 0.000 0.431 66 H N -1.586 117.490 119.070 0.010 0.000 2.319 66 H HA -0.273 4.283 4.556 0.000 0.000 0.297 66 H C 2.241 177.598 175.328 0.047 0.000 1.097 66 H CA 2.245 58.309 56.048 0.027 0.000 1.285 66 H CB -0.246 29.543 29.762 0.045 0.000 1.368 66 H HN 0.635 nan 8.280 nan 0.000 0.495 67 H N -0.151 118.922 119.070 0.004 0.000 2.518 67 H HA -0.058 4.498 4.556 0.000 0.000 0.292 67 H C 2.035 177.294 175.328 -0.115 0.000 1.068 67 H CA 1.232 57.262 56.048 -0.031 0.000 1.275 67 H CB -0.282 29.514 29.762 0.057 0.000 1.375 67 H HN 0.399 nan 8.280 nan 0.000 0.563 68 L N -0.228 120.909 121.223 -0.144 0.000 2.191 68 L HA -0.175 4.165 4.340 0.000 0.000 0.212 68 L C 2.290 178.972 176.870 -0.313 0.000 1.103 68 L CA 1.227 55.938 54.840 -0.215 0.000 0.769 68 L CB -0.255 41.730 42.059 -0.123 0.000 0.908 68 L HN 0.288 nan 8.230 nan 0.000 0.438 69 K N -0.284 119.918 120.400 -0.330 0.000 2.002 69 K HA -0.145 4.175 4.320 0.000 0.000 0.209 69 K C 2.034 178.427 176.600 -0.345 0.000 1.048 69 K CA 1.285 57.382 56.287 -0.316 0.000 0.930 69 K CB -0.303 31.982 32.500 -0.358 0.000 0.714 69 K HN 0.054 nan 8.250 nan 0.000 0.438 70 V N 1.344 121.009 119.914 -0.416 0.000 2.427 70 V HA -0.219 3.901 4.120 0.000 0.000 0.248 70 V C 2.264 177.997 176.094 -0.602 0.000 1.051 70 V CA 1.879 63.936 62.300 -0.404 0.000 1.048 70 V CB -0.647 30.956 31.823 -0.367 0.000 0.666 70 V HN 0.375 nan 8.190 nan 0.000 0.456 71 A N -0.429 121.897 122.820 -0.822 0.000 2.024 71 A HA -0.272 4.048 4.320 0.000 0.000 0.220 71 A C 2.132 179.058 177.584 -1.096 0.000 1.164 71 A CA 1.873 53.120 52.037 -1.318 0.000 0.643 71 A CB -0.479 18.068 19.000 -0.755 0.000 0.806 71 A HN 0.639 nan 8.150 nan 0.000 0.451 72 E N -0.778 119.075 120.200 -0.579 0.000 2.160 72 E HA -0.147 4.203 4.350 0.000 0.000 0.195 72 E C 2.051 178.455 176.600 -0.326 0.000 0.991 72 E CA 0.699 56.879 56.400 -0.366 0.000 0.810 72 E CB -0.354 29.203 29.700 -0.238 0.000 0.742 72 E HN 0.654 nan 8.360 nan 0.000 0.466 73 G N 1.072 109.659 108.800 -0.354 0.000 2.470 73 G HA2 -0.225 3.735 3.960 0.000 0.000 0.220 73 G HA3 -0.225 3.735 3.960 0.000 0.000 0.220 73 G C 0.927 175.787 174.900 -0.068 0.000 1.121 73 G CA 0.652 45.644 45.100 -0.181 0.000 0.766 73 G HN 0.347 nan 8.290 nan 0.000 0.553 74 F N -1.563 118.360 119.950 -0.046 0.000 2.855 74 F HA 0.590 5.117 4.527 0.000 0.000 0.317 74 F C 1.184 176.969 175.800 -0.024 0.000 1.169 74 F CA -1.616 56.367 58.000 -0.028 0.000 1.299 74 F CB 0.065 39.055 39.000 -0.017 0.000 0.962 74 F HN 0.111 nan 8.300 nan 0.000 0.506 75 G N 0.868 109.692 108.800 0.040 0.000 2.175 75 G HA2 -0.278 3.682 3.960 0.000 0.000 0.244 75 G HA3 -0.278 3.682 3.960 0.000 0.000 0.244 75 G C -0.427 174.477 174.900 0.007 0.000 0.982 75 G CA -0.013 45.113 45.100 0.044 0.000 0.641 75 G HN 0.499 nan 8.290 nan 0.000 0.527 76 L N 1.579 122.749 121.223 -0.090 0.000 2.295 76 L HA 0.718 5.058 4.340 0.000 0.000 0.288 76 L C 0.491 177.284 176.870 -0.128 0.000 1.079 76 L CA 0.395 55.188 54.840 -0.079 0.000 0.830 76 L CB -0.025 41.982 42.059 -0.087 0.000 1.200 76 L HN 0.548 nan 8.230 nan 0.000 0.438 77 K N 3.915 124.272 120.400 -0.070 0.000 2.182 77 K HA 0.989 5.309 4.320 0.000 0.000 0.262 77 K C -0.566 176.001 176.600 -0.056 0.000 0.957 77 K CA -0.004 56.239 56.287 -0.073 0.000 0.842 77 K CB 1.573 34.041 32.500 -0.053 0.000 1.099 77 K HN 1.124 nan 8.250 nan 0.000 0.438 81 P HA 0.277 nan 4.420 nan 0.000 0.268 81 P C -0.441 176.842 177.300 -0.029 0.000 1.204 81 P CA 0.212 63.290 63.100 -0.036 0.000 0.768 81 P CB 0.777 32.452 31.700 -0.042 0.000 0.842 82 E N 2.756 122.940 120.200 -0.027 0.000 2.255 82 E HA 0.384 4.734 4.350 0.000 0.000 0.256 82 E C -1.399 175.188 176.600 -0.022 0.000 0.887 82 E CA -0.855 55.533 56.400 -0.021 0.000 0.782 82 E CB 1.204 30.894 29.700 -0.017 0.000 1.214 82 E HN 0.507 nan 8.360 nan 0.000 0.417 83 L N 2.625 123.836 121.223 -0.020 0.000 2.260 83 L HA 0.360 4.700 4.340 0.000 0.000 0.289 83 L C -0.282 176.580 176.870 -0.013 0.000 1.057 83 L CA -0.580 54.247 54.840 -0.021 0.000 0.811 83 L CB 1.644 43.691 42.059 -0.021 0.000 1.184 83 L HN 0.642 nan 8.230 nan 0.000 0.429 84 D N 4.823 125.216 120.400 -0.011 0.000 2.365 84 D HA 0.083 4.723 4.640 0.000 0.000 0.237 84 D C 1.141 177.445 176.300 0.006 0.000 1.190 84 D CA -0.057 53.942 54.000 -0.002 0.000 0.867 84 D CB 0.819 41.618 40.800 -0.001 0.000 1.050 84 D HN 0.621 nan 8.370 nan 0.000 0.491 85 L N 3.426 124.652 121.223 0.006 0.000 2.083 85 L HA -0.181 4.159 4.340 0.000 0.000 0.209 85 L C 2.295 179.177 176.870 0.020 0.000 1.083 85 L CA 0.883 55.728 54.840 0.009 0.000 0.752 85 L CB -0.370 41.688 42.059 -0.001 0.000 0.899 85 L HN 0.307 nan 8.230 nan 0.000 0.433 86 K N 1.050 121.462 120.400 0.019 0.000 2.057 86 K HA -0.226 4.094 4.320 0.000 0.000 0.207 86 K C 2.059 178.682 176.600 0.038 0.000 1.049 86 K CA 1.570 57.871 56.287 0.023 0.000 0.931 86 K CB -0.098 32.413 32.500 0.018 0.000 0.714 86 K HN -0.063 nan 8.250 nan 0.000 0.440 87 K N 0.007 120.431 120.400 0.040 0.000 2.097 87 K HA -0.042 4.278 4.320 0.000 0.000 0.205 87 K C 1.889 178.553 176.600 0.107 0.000 1.050 87 K CA 1.046 57.368 56.287 0.058 0.000 0.938 87 K CB -0.447 32.072 32.500 0.031 0.000 0.718 87 K HN 0.180 nan 8.250 nan 0.000 0.442 88 L N 0.123 121.406 121.223 0.099 0.000 2.017 88 L HA 0.022 4.362 4.340 0.000 0.000 0.208 88 L C 2.039 179.032 176.870 0.205 0.000 1.073 88 L CA 2.428 57.372 54.840 0.174 0.000 0.745 88 L CB -1.174 40.953 42.059 0.113 0.000 0.894 88 L HN 0.264 nan 8.230 nan 0.000 0.432 89 G N -1.216 107.647 108.800 0.105 0.000 2.422 89 G HA2 -0.161 3.799 3.960 0.000 0.000 0.218 89 G HA3 -0.161 3.799 3.960 0.000 0.000 0.218 89 G C 1.482 176.418 174.900 0.060 0.000 1.140 89 G CA 0.526 45.662 45.100 0.061 0.000 0.775 89 G HN 0.615 nan 8.290 nan 0.000 0.545 90 G N -0.110 108.744 108.800 0.089 0.000 2.402 90 G HA2 -0.204 3.756 3.960 0.000 0.000 0.216 90 G HA3 -0.204 3.756 3.960 0.000 0.000 0.216 90 G C 1.550 176.525 174.900 0.126 0.000 1.162 90 G CA 0.883 46.032 45.100 0.083 0.000 0.777 90 G HN 0.464 nan 8.290 nan 0.000 0.539 91 W N 1.467 122.765 121.300 -0.004 0.000 2.381 91 W HA 0.024 4.684 4.660 0.000 0.000 0.301 91 W C 2.629 179.148 176.519 -0.001 0.000 1.205 91 W CA 1.315 58.661 57.345 0.001 0.000 1.285 91 W CB -0.247 29.220 29.460 0.011 0.000 1.133 91 W HN 0.103 nan 8.180 nan 0.000 0.521 92 R N 0.489 120.900 120.500 -0.147 0.000 2.096 92 R HA -0.203 4.137 4.340 0.000 0.000 0.240 92 R C 1.769 177.894 176.300 -0.292 0.000 1.139 92 R CA 2.325 58.209 56.100 -0.359 0.000 0.952 92 R CB -0.838 29.385 30.300 -0.129 0.000 0.854 92 R HN 0.130 nan 8.270 nan 0.000 0.436 93 D N 0.301 120.610 120.400 -0.151 0.000 2.144 93 D HA -0.173 4.467 4.640 0.000 0.000 0.199 93 D C 2.011 178.231 176.300 -0.133 0.000 0.984 93 D CA 1.086 55.016 54.000 -0.117 0.000 0.834 93 D CB -0.219 40.545 40.800 -0.061 0.000 0.955 93 D HN 0.441 nan 8.370 nan 0.000 0.465 94 Q N 0.337 120.054 119.800 -0.139 0.000 2.050 94 Q HA -0.111 4.229 4.340 0.000 0.000 0.202 94 Q C 2.472 178.363 176.000 -0.182 0.000 0.980 94 Q CA 0.939 56.673 55.803 -0.116 0.000 0.840 94 Q CB -0.014 28.697 28.738 -0.044 0.000 0.898 94 Q HN 0.141 nan 8.270 nan 0.000 0.424 95 V N 0.198 119.904 119.914 -0.347 0.000 2.287 95 V HA -0.262 3.858 4.120 0.000 0.000 0.248 95 V C 2.289 178.251 176.094 -0.221 0.000 1.053 95 V CA 1.564 63.660 62.300 -0.341 0.000 1.027 95 V CB -0.561 30.919 31.823 -0.573 0.000 0.646 95 V HN 0.196 nan 8.190 nan 0.000 0.447 96 V N 0.007 119.794 119.914 -0.213 0.000 2.255 96 V HA -0.352 3.768 4.120 0.000 0.000 0.247 96 V C 2.456 178.482 176.094 -0.112 0.000 1.051 96 V CA 2.608 64.821 62.300 -0.146 0.000 1.018 96 V CB -0.716 31.029 31.823 -0.130 0.000 0.641 96 V HN 0.590 nan 8.190 nan 0.000 0.445 97 K N -0.185 120.153 120.400 -0.103 0.000 2.063 97 K HA -0.267 4.053 4.320 0.000 0.000 0.208 97 K C 2.384 178.938 176.600 -0.077 0.000 1.048 97 K CA 1.619 57.858 56.287 -0.079 0.000 0.928 97 K CB -0.173 32.288 32.500 -0.064 0.000 0.713 97 K HN 0.168 nan 8.250 nan 0.000 0.442 98 K N 1.146 121.498 120.400 -0.082 0.000 2.057 98 K HA -0.098 4.222 4.320 0.000 0.000 0.207 98 K C 2.107 178.660 176.600 -0.079 0.000 1.049 98 K CA 1.298 57.543 56.287 -0.070 0.000 0.931 98 K CB -0.296 32.166 32.500 -0.064 0.000 0.714 98 K HN 0.255 nan 8.250 nan 0.000 0.440 99 L N 0.577 121.746 121.223 -0.091 0.000 2.072 99 L HA -0.136 4.204 4.340 0.000 0.000 0.205 99 L C 2.483 179.285 176.870 -0.115 0.000 1.079 99 L CA 1.753 56.537 54.840 -0.094 0.000 0.752 99 L CB -0.910 41.098 42.059 -0.087 0.000 0.906 99 L HN 0.277 nan 8.230 nan 0.000 0.436 100 T N -3.129 111.362 114.554 -0.105 0.000 2.867 100 T HA -0.083 4.267 4.350 0.000 0.000 0.268 100 T C 1.906 176.537 174.700 -0.116 0.000 1.057 100 T CA 0.989 63.021 62.100 -0.114 0.000 1.136 100 T CB -0.734 68.083 68.868 -0.085 0.000 0.874 100 T HN 0.372 nan 8.240 nan 0.000 0.466 101 G N 1.217 109.960 108.800 -0.095 0.000 2.408 101 G HA2 0.126 4.086 3.960 0.000 0.000 0.217 101 G HA3 0.126 4.086 3.960 0.000 0.000 0.217 101 G C 1.714 176.555 174.900 -0.098 0.000 1.150 101 G CA 0.542 45.592 45.100 -0.083 0.000 0.776 101 G HN 0.635 nan 8.290 nan 0.000 0.542 102 G N 0.529 109.265 108.800 -0.107 0.000 2.440 102 G HA2 -0.175 3.785 3.960 0.000 0.000 0.218 102 G HA3 -0.175 3.785 3.960 0.000 0.000 0.218 102 G C 1.759 176.559 174.900 -0.167 0.000 1.154 102 G CA 1.252 46.283 45.100 -0.116 0.000 0.767 102 G HN 0.321 nan 8.290 nan 0.000 0.552 103 V N 1.460 121.229 119.914 -0.242 0.000 2.358 103 V HA -0.044 4.076 4.120 0.000 0.000 0.246 103 V C 3.139 179.098 176.094 -0.223 0.000 1.047 103 V CA 1.911 63.993 62.300 -0.362 0.000 1.035 103 V CB -0.984 30.501 31.823 -0.563 0.000 0.658 103 V HN 0.441 nan 8.190 nan 0.000 0.452 104 G N -0.275 108.431 108.800 -0.157 0.000 2.446 104 G HA2 -0.260 3.700 3.960 0.000 0.000 0.217 104 G HA3 -0.260 3.700 3.960 0.000 0.000 0.217 104 G C 1.695 176.544 174.900 -0.085 0.000 1.168 104 G CA 1.633 46.670 45.100 -0.104 0.000 0.771 104 G HN 0.468 nan 8.290 nan 0.000 0.551 105 T N 1.262 115.765 114.554 -0.085 0.000 2.788 105 T HA -0.003 4.347 4.350 0.000 0.000 0.268 105 T C 2.414 177.076 174.700 -0.065 0.000 1.044 105 T CA 0.809 62.870 62.100 -0.065 0.000 1.139 105 T CB -0.155 68.677 68.868 -0.060 0.000 0.867 105 T HN 0.150 nan 8.240 nan 0.000 0.454 106 L N 0.247 121.417 121.223 -0.087 0.000 2.093 106 L HA 0.010 4.350 4.340 0.000 0.000 0.208 106 L C 2.416 179.251 176.870 -0.058 0.000 1.085 106 L CA 0.902 55.696 54.840 -0.076 0.000 0.755 106 L CB -0.531 41.467 42.059 -0.101 0.000 0.904 106 L HN 0.253 nan 8.230 nan 0.000 0.435 107 L N -0.158 121.025 121.223 -0.066 0.000 2.017 107 L HA -0.244 4.096 4.340 0.000 0.000 0.208 107 L C 2.705 179.558 176.870 -0.029 0.000 1.073 107 L CA 1.455 56.270 54.840 -0.042 0.000 0.745 107 L CB -0.476 41.554 42.059 -0.048 0.000 0.894 107 L HN 0.233 nan 8.230 nan 0.000 0.432 108 K N 0.215 120.596 120.400 -0.033 0.000 2.057 108 K HA -0.146 4.174 4.320 0.000 0.000 0.207 108 K C 1.951 178.541 176.600 -0.017 0.000 1.049 108 K CA 1.434 57.708 56.287 -0.022 0.000 0.931 108 K CB -0.313 32.173 32.500 -0.025 0.000 0.714 108 K HN 0.332 nan 8.250 nan 0.000 0.440 109 G N 0.298 109.084 108.800 -0.024 0.000 2.509 109 G HA2 -0.169 3.791 3.960 0.000 0.000 0.218 109 G HA3 -0.169 3.791 3.960 0.000 0.000 0.218 109 G C 1.088 175.978 174.900 -0.016 0.000 1.124 109 G CA 0.389 45.477 45.100 -0.020 0.000 0.776 109 G HN 0.321 nan 8.290 nan 0.000 0.547 110 N N 0.241 118.932 118.700 -0.015 0.000 2.236 110 N HA 0.092 4.832 4.740 0.000 0.000 0.196 110 N C 1.538 177.048 175.510 -0.001 0.000 1.114 110 N CA 0.715 53.759 53.050 -0.011 0.000 0.859 110 N CB 0.668 39.147 38.487 -0.014 0.000 0.982 110 N HN 0.335 nan 8.380 nan 0.000 0.493 111 G N 0.820 109.621 108.800 0.002 0.000 2.136 111 G HA2 -0.247 3.713 3.960 0.000 0.000 0.242 111 G HA3 -0.247 3.713 3.960 0.000 0.000 0.242 111 G C -0.021 174.895 174.900 0.026 0.000 0.989 111 G CA 0.028 45.137 45.100 0.014 0.000 0.682 111 G HN 0.149 nan 8.290 nan 0.000 0.522 112 V N 0.565 120.487 119.914 0.013 0.000 2.465 112 V HA 0.440 4.560 4.120 0.000 0.000 0.279 112 V C 0.737 176.836 176.094 0.008 0.000 1.045 112 V CA -0.498 61.809 62.300 0.012 0.000 0.938 112 V CB 1.829 33.649 31.823 -0.006 0.000 0.986 112 V HN 0.411 nan 8.190 nan 0.000 0.467 113 E N 3.334 123.544 120.200 0.016 0.000 2.229 113 E HA 0.343 4.694 4.350 0.000 0.000 0.283 113 E C -1.161 175.405 176.600 -0.056 0.000 1.030 113 E CA -0.763 55.643 56.400 0.010 0.000 0.836 113 E CB 1.354 31.105 29.700 0.085 0.000 1.068 113 E HN 0.517 nan 8.360 nan 0.000 0.401 114 L N 6.471 127.666 121.223 -0.047 0.000 2.264 114 L HA 0.352 4.692 4.340 0.000 0.000 0.289 114 L C -1.518 175.307 176.870 -0.075 0.000 1.044 114 L CA -0.530 54.269 54.840 -0.068 0.000 0.807 114 L CB 1.135 43.164 42.059 -0.050 0.000 1.192 114 L HN 0.494 nan 8.230 nan 0.000 0.425 115 L N 5.712 126.864 121.223 -0.119 0.000 2.325 115 L HA 0.606 4.946 4.340 0.000 0.000 0.281 115 L C -0.725 176.086 176.870 -0.099 0.000 1.004 115 L CA -0.364 54.403 54.840 -0.122 0.000 0.823 115 L CB 1.002 42.920 42.059 -0.235 0.000 1.236 115 L HN 0.503 nan 8.230 nan 0.000 0.415 116 R N 4.157 124.625 120.500 -0.053 0.000 2.234 116 R HA 0.839 5.179 4.340 0.000 0.000 0.324 116 R C 0.026 176.318 176.300 -0.013 0.000 1.054 116 R CA -0.113 55.968 56.100 -0.031 0.000 0.912 116 R CB 0.770 31.062 30.300 -0.014 0.000 1.030 116 R HN 0.955 nan 8.270 nan 0.000 0.455 117 G N 1.707 110.506 108.800 -0.002 0.000 2.336 117 G HA2 0.077 4.037 3.960 0.000 0.000 0.300 117 G HA3 0.077 4.037 3.960 0.000 0.000 0.300 117 G C -1.925 173.015 174.900 0.067 0.000 1.375 117 G CA -1.009 44.119 45.100 0.046 0.000 0.885 117 G HN 0.317 nan 8.290 nan 0.000 0.599 118 F N 1.781 121.721 119.950 -0.017 0.000 2.411 118 F HA 0.686 5.213 4.527 -0.000 0.000 0.355 118 F C 0.626 176.420 175.800 -0.011 0.000 1.117 118 F CA 0.098 58.088 58.000 -0.015 0.000 1.139 118 F CB 1.102 40.097 39.000 -0.008 0.000 1.120 118 F HN 0.788 nan 8.300 nan 0.000 0.493 119 A N 7.442 129.968 122.820 -0.490 0.000 2.301 119 A HA 0.646 4.966 4.320 0.000 0.000 0.312 119 A C -0.342 177.044 177.584 -0.330 0.000 1.182 119 A CA -0.734 51.125 52.037 -0.296 0.000 0.826 119 A CB 0.688 19.529 19.000 -0.265 0.000 1.134 119 A HN 0.836 nan 8.150 nan 0.000 0.501 120 R N 1.477 121.942 120.500 -0.059 0.000 2.589 120 R HA 0.421 4.761 4.340 0.000 0.000 0.293 120 R C -1.566 174.740 176.300 0.011 0.000 0.963 120 R CA -0.945 55.168 56.100 0.021 0.000 0.905 120 R CB 1.636 32.014 30.300 0.130 0.000 1.144 120 R HN 0.583 nan 8.270 nan 0.000 0.459 121 L N 4.687 125.916 121.223 0.010 0.000 2.302 121 L HA 0.132 4.472 4.340 0.000 0.000 0.285 121 L C 0.741 177.629 176.870 0.029 0.000 1.090 121 L CA 0.363 55.211 54.840 0.013 0.000 0.866 121 L CB 1.169 43.229 42.059 0.002 0.000 1.244 121 L HN 0.522 nan 8.230 nan 0.000 0.435 122 V N 3.309 123.245 119.914 0.037 0.000 2.407 122 V HA 0.279 4.399 4.120 0.000 0.000 0.245 122 V C 1.175 177.287 176.094 0.029 0.000 1.041 122 V CA 1.188 63.510 62.300 0.037 0.000 1.040 122 V CB -0.512 31.336 31.823 0.042 0.000 0.671 122 V HN 0.793 nan 8.190 nan 0.000 0.455 123 G N -1.785 107.033 108.800 0.029 0.000 2.695 123 G HA2 0.488 4.448 3.960 0.000 0.000 0.290 123 G HA3 0.488 4.448 3.960 0.000 0.000 0.290 123 G C -2.670 172.244 174.900 0.022 0.000 1.410 123 G CA -0.708 44.406 45.100 0.024 0.000 0.844 123 G HN -0.029 nan 8.290 nan 0.000 0.478 124 P HA -0.043 nan 4.420 nan 0.000 0.224 124 P C 0.858 178.172 177.300 0.023 0.000 1.142 124 P CA 1.199 64.306 63.100 0.012 0.000 0.778 124 P CB 0.296 31.998 31.700 0.005 0.000 0.764 125 K N -1.808 118.612 120.400 0.034 0.000 2.582 125 K HA 0.208 4.528 4.320 0.000 0.000 0.204 125 K C 0.076 176.714 176.600 0.064 0.000 1.221 125 K CA 0.077 56.394 56.287 0.049 0.000 1.048 125 K CB 1.293 33.822 32.500 0.048 0.000 1.011 125 K HN 0.233 nan 8.250 nan 0.000 0.597 126 E N 0.942 121.176 120.200 0.058 0.000 2.266 126 E HA 0.475 4.825 4.350 0.000 0.000 0.268 126 E C -1.295 175.348 176.600 0.072 0.000 0.879 126 E CA -0.734 55.711 56.400 0.074 0.000 0.762 126 E CB 2.086 31.822 29.700 0.059 0.000 1.199 126 E HN -0.230 nan 8.360 nan 0.000 0.422 127 V N 2.438 122.415 119.914 0.105 0.000 2.789 127 V HA 0.355 4.475 4.120 0.000 0.000 0.311 127 V C -0.782 175.402 176.094 0.150 0.000 1.073 127 V CA -0.928 61.425 62.300 0.089 0.000 0.921 127 V CB 1.837 33.685 31.823 0.042 0.000 1.009 127 V HN 0.750 nan 8.190 nan 0.000 0.426 128 E N 2.606 122.874 120.200 0.113 0.000 2.151 128 E HA 0.700 5.050 4.350 0.000 0.000 0.275 128 E C -1.183 175.505 176.600 0.147 0.000 0.936 128 E CA -0.173 56.312 56.400 0.141 0.000 0.777 128 E CB 1.668 31.430 29.700 0.103 0.000 1.108 128 E HN 0.447 nan 8.360 nan 0.000 0.401 135 G N 0.363 109.216 108.800 0.088 0.000 3.206 135 G HA2 -0.266 3.694 3.960 0.000 0.000 0.217 135 G HA3 -0.266 3.694 3.960 0.000 0.000 0.217 135 G C 0.272 175.198 174.900 0.044 0.000 1.350 135 G CA 0.222 45.357 45.100 0.058 0.000 0.836 135 G HN 0.618 nan 8.290 nan 0.000 0.548 136 E N 2.013 122.249 120.200 0.060 0.000 2.414 136 E HA 0.324 4.674 4.350 0.000 0.000 0.263 136 E C 0.507 177.044 176.600 -0.105 0.000 1.000 136 E CA 0.135 56.502 56.400 -0.056 0.000 0.914 136 E CB 0.538 30.219 29.700 -0.031 0.000 0.948 136 E HN 0.338 nan 8.360 nan 0.000 0.444 137 R N 2.389 122.728 120.500 -0.267 0.000 2.407 137 R HA 0.406 4.746 4.340 0.000 0.000 0.303 137 R C -0.646 175.430 176.300 -0.374 0.000 0.981 137 R CA -0.620 55.385 56.100 -0.160 0.000 0.905 137 R CB 0.572 30.824 30.300 -0.080 0.000 1.099 137 R HN 0.429 nan 8.270 nan 0.000 0.459 138 Y N -0.970 119.367 120.300 0.062 0.000 2.492 138 Y HA 0.603 5.153 4.550 0.000 0.000 0.346 138 Y C 0.701 176.656 175.900 0.092 0.000 0.997 138 Y CA -0.875 57.286 58.100 0.103 0.000 1.025 138 Y CB 2.686 41.196 38.460 0.083 0.000 1.263 138 Y HN 0.716 nan 8.280 nan 0.000 0.454 139 G N 0.461 109.422 108.800 0.269 0.000 2.574 139 G HA2 0.864 4.824 3.960 0.000 0.000 0.299 139 G HA3 0.864 4.824 3.960 0.000 0.000 0.299 139 G C -1.712 173.315 174.900 0.212 0.000 1.298 139 G CA -0.781 44.428 45.100 0.182 0.000 0.952 139 G HN 0.879 nan 8.290 nan 0.000 0.477 140 A N 0.355 123.265 122.820 0.150 0.000 2.612 140 A HA 0.699 5.019 4.320 0.000 0.000 0.293 140 A C 0.435 178.082 177.584 0.105 0.000 1.075 140 A CA -0.518 51.608 52.037 0.149 0.000 0.680 140 A CB 1.331 20.427 19.000 0.161 0.000 1.279 140 A HN 0.495 nan 8.150 nan 0.000 0.411 141 K N 0.355 120.814 120.400 0.098 0.000 2.097 141 K HA 0.113 4.433 4.320 0.000 0.000 0.206 141 K C 0.407 177.065 176.600 0.096 0.000 1.049 141 K CA 1.970 58.306 56.287 0.083 0.000 0.933 141 K CB -0.019 32.527 32.500 0.076 0.000 0.717 141 K HN 0.522 nan 8.250 nan 0.000 0.442 142 S N -0.671 115.097 115.700 0.114 0.000 2.569 142 S HA 0.631 5.101 4.470 0.000 0.000 0.280 142 S C -1.144 173.536 174.600 0.133 0.000 1.111 142 S CA -0.951 57.342 58.200 0.155 0.000 0.887 142 S CB 1.778 65.108 63.200 0.216 0.000 1.095 142 S HN 0.012 nan 8.310 nan 0.000 0.476 143 L N 2.137 123.456 121.223 0.159 0.000 2.408 143 L HA 0.648 4.988 4.340 0.000 0.000 0.268 143 L C -1.261 175.711 176.870 0.169 0.000 0.986 143 L CA -0.619 54.287 54.840 0.110 0.000 0.820 143 L CB 1.676 43.772 42.059 0.062 0.000 1.303 143 L HN 0.517 nan 8.230 nan 0.000 0.411 144 I N 3.850 124.478 120.570 0.098 0.000 2.410 144 I HA 0.351 4.521 4.170 0.000 0.000 0.286 144 I C -0.587 175.556 176.117 0.043 0.000 1.009 144 I CA -0.460 60.902 61.300 0.103 0.000 1.111 144 I CB 1.855 39.877 38.000 0.036 0.000 1.262 144 I HN 0.367 nan 8.210 nan 0.000 0.443 145 L N 6.560 127.814 121.223 0.051 0.000 2.260 145 L HA 0.576 4.916 4.340 0.000 0.000 0.289 145 L C 0.481 177.356 176.870 0.008 0.000 1.057 145 L CA -0.258 54.588 54.840 0.011 0.000 0.811 145 L CB 1.090 43.156 42.059 0.011 0.000 1.184 145 L HN 0.709 nan 8.230 nan 0.000 0.429 146 A N 1.278 124.089 122.820 -0.014 0.000 3.308 146 A HA 0.304 4.624 4.320 0.000 0.000 0.275 146 A C 0.863 178.433 177.584 -0.023 0.000 0.950 146 A CA -0.300 51.730 52.037 -0.013 0.000 0.987 146 A CB -0.050 18.941 19.000 -0.014 0.000 1.146 146 A HN 0.741 nan 8.150 nan 0.000 0.488 147 T N -2.576 111.962 114.554 -0.027 0.000 3.129 147 T HA 0.437 4.787 4.350 0.000 0.000 0.251 147 T C 1.282 175.973 174.700 -0.015 0.000 1.117 147 T CA 0.938 63.018 62.100 -0.033 0.000 1.034 147 T CB -0.348 68.492 68.868 -0.047 0.000 0.968 147 T HN 2.056 nan 8.240 nan 0.000 0.526 148 G N 1.645 110.441 108.800 -0.007 0.000 2.601 148 G HA2 -0.073 3.888 3.960 0.000 0.000 0.252 148 G HA3 -0.073 3.888 3.960 0.000 0.000 0.252 148 G C -0.037 174.857 174.900 -0.010 0.000 1.294 148 G CA 0.063 45.163 45.100 -0.001 0.000 0.912 148 G HN 1.555 nan 8.290 nan 0.000 0.574 149 S N -0.918 114.778 115.700 -0.007 0.000 2.851 149 S HA 0.886 5.356 4.470 0.000 0.000 0.313 149 S C -0.581 174.008 174.600 -0.019 0.000 1.163 149 S CA 0.397 58.584 58.200 -0.023 0.000 0.850 149 S CB 2.432 65.631 63.200 -0.002 0.000 1.245 149 S HN 1.804 nan 8.310 nan 0.000 0.558 150 E N -1.075 119.112 120.200 -0.023 0.000 2.430 150 E HA 0.553 4.903 4.350 0.000 0.000 0.279 150 E C -3.407 173.186 176.600 -0.010 0.000 1.003 150 E CA -2.555 53.830 56.400 -0.026 0.000 0.801 150 E CB 0.786 30.468 29.700 -0.031 0.000 1.313 150 E HN 0.284 nan 8.360 nan 0.000 0.459 151 P HA -0.033 nan 4.420 nan 0.000 0.264 151 P C -0.772 176.608 177.300 0.134 0.000 1.183 151 P CA -0.202 62.910 63.100 0.020 0.000 0.763 151 P CB 0.241 31.848 31.700 -0.155 0.000 0.807 152 L N 3.419 124.746 121.223 0.174 0.000 2.331 152 L HA 0.244 4.584 4.340 0.000 0.000 0.278 152 L C 0.415 177.442 176.870 0.261 0.000 1.106 152 L CA -0.168 54.772 54.840 0.167 0.000 0.824 152 L CB 0.087 42.206 42.059 0.100 0.000 1.142 152 L HN 0.320 nan 8.230 nan 0.000 0.443 153 E N 3.273 123.606 120.200 0.220 0.000 2.366 153 E HA 0.333 4.683 4.350 0.000 0.000 0.266 153 E C -1.367 175.215 176.600 -0.029 0.000 1.051 153 E CA -0.653 55.797 56.400 0.084 0.000 0.884 153 E CB 1.103 30.864 29.700 0.102 0.000 1.006 153 E HN 0.605 nan 8.360 nan 0.000 0.417 154 L N 4.125 125.268 121.223 -0.133 0.000 2.313 154 L HA 0.323 4.663 4.340 0.000 0.000 0.283 154 L C -0.540 176.351 176.870 0.034 0.000 1.013 154 L CA -0.406 54.416 54.840 -0.030 0.000 0.816 154 L CB 1.298 43.335 42.059 -0.037 0.000 1.236 154 L HN 0.465 nan 8.230 nan 0.000 0.419 155 K N 4.059 124.489 120.400 0.050 0.000 2.511 155 K HA 0.311 4.632 4.320 0.000 0.000 0.280 155 K C 1.033 177.683 176.600 0.084 0.000 1.008 155 K CA 1.219 57.533 56.287 0.046 0.000 1.050 155 K CB 0.101 32.621 32.500 0.033 0.000 0.889 155 K HN 0.984 nan 8.250 nan 0.000 0.484 156 G N 3.643 112.437 108.800 -0.010 0.000 2.225 156 G HA2 -0.269 3.691 3.960 0.000 0.000 0.254 156 G HA3 -0.269 3.691 3.960 0.000 0.000 0.254 156 G C 0.088 174.790 174.900 -0.330 0.000 0.988 156 G CA 0.242 45.249 45.100 -0.154 0.000 0.625 156 G HN 0.588 nan 8.290 nan 0.000 0.527 157 F N 2.800 122.755 119.950 0.007 0.000 2.597 157 F HA 0.368 4.895 4.527 0.000 0.000 0.336 157 F C -1.811 173.876 175.800 -0.189 0.000 1.432 157 F CA -1.788 56.194 58.000 -0.031 0.000 1.120 157 F CB 1.486 40.408 39.000 -0.131 0.000 1.253 157 F HN -0.058 nan 8.300 nan 0.000 0.546 158 P HA -0.026 nan 4.420 nan 0.000 0.268 158 P C -0.212 177.057 177.300 -0.051 0.000 1.205 158 P CA 0.068 63.126 63.100 -0.070 0.000 0.771 158 P CB 0.742 32.454 31.700 0.020 0.000 0.858 159 F N 1.618 121.637 119.950 0.116 0.000 2.563 159 F HA 0.447 4.974 4.527 -0.000 0.000 0.363 159 F C 1.695 177.565 175.800 0.118 0.000 1.123 159 F CA 1.639 59.710 58.000 0.118 0.000 1.307 159 F CB 0.068 39.127 39.000 0.099 0.000 1.115 159 F HN 0.573 nan 8.300 nan 0.000 0.592 160 G N 1.786 110.794 108.800 0.346 0.000 2.500 160 G HA2 0.146 4.106 3.960 0.000 0.000 0.299 160 G HA3 0.146 4.106 3.960 0.000 0.000 0.299 160 G C 0.094 175.159 174.900 0.274 0.000 1.242 160 G CA -0.576 44.672 45.100 0.247 0.000 0.859 160 G HN 0.289 nan 8.290 nan 0.000 0.481 161 E N 0.251 120.580 120.200 0.216 0.000 2.118 161 E HA -0.092 4.258 4.350 0.000 0.000 0.195 161 E C 1.001 177.764 176.600 0.272 0.000 0.992 161 E CA 1.501 58.046 56.400 0.241 0.000 0.804 161 E CB 0.101 29.900 29.700 0.166 0.000 0.741 161 E HN 0.475 nan 8.360 nan 0.000 0.458 162 D N -0.389 120.086 120.400 0.126 0.000 2.398 162 D HA 0.066 4.706 4.640 0.000 0.000 0.210 162 D C -0.144 176.004 176.300 -0.253 0.000 1.094 162 D CA 0.098 54.046 54.000 -0.087 0.000 0.839 162 D CB 1.408 42.167 40.800 -0.067 0.000 0.963 162 D HN -0.099 nan 8.370 nan 0.000 0.506 163 V N 2.448 122.348 119.914 -0.023 0.000 2.349 163 V HA 0.222 4.342 4.120 0.000 0.000 0.284 163 V C -0.566 175.758 176.094 0.384 0.000 1.014 163 V CA -0.885 61.423 62.300 0.013 0.000 0.826 163 V CB 1.313 33.149 31.823 0.022 0.000 1.009 163 V HN 0.001 nan 8.190 nan 0.000 0.431 164 W N 2.628 124.025 121.300 0.162 0.000 2.415 164 W HA 0.606 5.266 4.660 -0.000 0.000 0.355 164 W C 0.148 176.823 176.519 0.260 0.000 1.161 164 W CA -1.219 56.232 57.345 0.177 0.000 1.315 164 W CB 1.006 30.490 29.460 0.040 0.000 1.261 164 W HN 0.679 nan 8.180 nan 0.000 0.636 165 D N -1.608 118.932 120.400 0.233 0.000 2.442 165 D HA 0.230 4.870 4.640 0.000 0.000 0.254 165 D C 1.093 177.413 176.300 0.032 0.000 1.069 165 D CA -0.479 53.518 54.000 -0.005 0.000 1.017 165 D CB 0.470 40.898 40.800 -0.619 0.000 1.172 165 D HN 0.197 nan 8.370 nan 0.000 0.561 166 S N -0.315 115.395 115.700 0.016 0.000 2.387 166 S HA -0.252 4.218 4.470 0.000 0.000 0.230 166 S C 1.727 176.316 174.600 -0.019 0.000 1.035 166 S CA 1.796 60.011 58.200 0.025 0.000 1.014 166 S CB -1.308 61.906 63.200 0.024 0.000 0.836 166 S HN 0.612 nan 8.310 nan 0.000 0.466 167 T N 2.256 116.766 114.554 -0.074 0.000 2.652 167 T HA -0.119 4.231 4.350 0.000 0.000 0.267 167 T C 1.945 176.563 174.700 -0.136 0.000 1.039 167 T CA 1.887 63.929 62.100 -0.097 0.000 1.153 167 T CB -0.405 68.390 68.868 -0.120 0.000 0.863 167 T HN 0.491 nan 8.240 nan 0.000 0.428 168 R N 1.798 122.179 120.500 -0.198 0.000 2.120 168 R HA 0.115 4.455 4.340 0.000 0.000 0.234 168 R C 2.240 178.279 176.300 -0.434 0.000 1.123 168 R CA 1.612 57.486 56.100 -0.375 0.000 0.975 168 R CB -0.918 29.049 30.300 -0.554 0.000 0.866 168 R HN 0.344 nan 8.270 nan 0.000 0.446 169 A N 0.266 122.976 122.820 -0.183 0.000 2.067 169 A HA -0.022 4.298 4.320 0.000 0.000 0.219 169 A C 2.078 179.754 177.584 0.153 0.000 1.158 169 A CA 1.116 53.179 52.037 0.043 0.000 0.661 169 A CB -0.478 18.635 19.000 0.189 0.000 0.801 169 A HN 0.376 nan 8.150 nan 0.000 0.452 170 L N -0.803 120.436 121.223 0.026 0.000 2.156 170 L HA -0.086 4.254 4.340 0.000 0.000 0.208 170 L C 0.878 177.739 176.870 -0.015 0.000 1.095 170 L CA 0.871 55.726 54.840 0.025 0.000 0.770 170 L CB -0.281 41.767 42.059 -0.019 0.000 0.914 170 L HN 0.222 nan 8.230 nan 0.000 0.439 171 K N 1.044 121.399 120.400 -0.076 0.000 2.715 171 K HA 0.025 4.345 4.320 0.000 0.000 0.248 171 K C 1.441 178.002 176.600 -0.065 0.000 1.276 171 K CA -0.187 56.047 56.287 -0.089 0.000 1.209 171 K CB 0.107 32.522 32.500 -0.142 0.000 1.509 171 K HN 0.166 nan 8.250 nan 0.000 0.261 172 V N -0.918 118.971 119.914 -0.040 0.000 2.688 172 V HA -0.199 3.921 4.120 0.000 0.000 0.256 172 V C 1.270 177.347 176.094 -0.027 0.000 1.084 172 V CA 1.173 63.436 62.300 -0.062 0.000 1.103 172 V CB -0.574 31.155 31.823 -0.156 0.000 0.688 172 V HN 0.556 nan 8.190 nan 0.000 0.480 173 E N 2.600 122.789 120.200 -0.019 0.000 2.614 173 E HA 0.211 4.561 4.350 0.000 0.000 0.321 173 E C 0.482 177.085 176.600 0.004 0.000 1.354 173 E CA 0.450 56.848 56.400 -0.003 0.000 1.469 173 E CB -0.400 29.300 29.700 0.000 0.000 1.197 173 E HN 0.583 nan 8.360 nan 0.000 0.497 174 G N 2.587 111.437 108.800 0.084 0.000 2.404 174 G HA2 0.422 4.382 3.960 0.000 0.000 0.316 174 G HA3 0.422 4.382 3.960 0.000 0.000 0.316 174 G C -0.143 174.897 174.900 0.232 0.000 1.074 174 G CA -0.709 44.473 45.100 0.136 0.000 0.989 174 G HN 0.360 nan 8.290 nan 0.000 0.430 175 L N 4.645 125.982 121.223 0.191 0.000 2.367 175 L HA 0.306 4.646 4.340 0.000 0.000 0.275 175 L C -1.329 175.693 176.870 0.254 0.000 1.129 175 L CA -1.534 53.467 54.840 0.268 0.000 0.839 175 L CB 1.250 43.388 42.059 0.132 0.000 1.133 175 L HN 0.389 nan 8.230 nan 0.000 0.453 176 P HA 0.163 nan 4.420 nan 0.000 0.277 176 P C -0.248 177.114 177.300 0.104 0.000 1.240 176 P CA -0.573 62.608 63.100 0.135 0.000 0.798 176 P CB 1.375 33.074 31.700 -0.001 0.000 0.979 177 K N 0.810 121.244 120.400 0.056 0.000 2.097 177 K HA -0.039 4.281 4.320 0.000 0.000 0.205 177 K C 0.649 177.266 176.600 0.028 0.000 1.050 177 K CA 1.147 57.461 56.287 0.044 0.000 0.938 177 K CB 0.042 32.559 32.500 0.027 0.000 0.718 177 K HN 0.440 nan 8.250 nan 0.000 0.442 178 R N 0.552 121.049 120.500 -0.004 0.000 2.532 178 R HA 0.350 4.690 4.340 0.000 0.000 0.297 178 R C -1.542 174.708 176.300 -0.083 0.000 0.984 178 R CA -0.652 55.429 56.100 -0.032 0.000 0.884 178 R CB 1.786 32.059 30.300 -0.045 0.000 1.182 178 R HN -0.094 nan 8.270 nan 0.000 0.442 179 L N 3.384 124.557 121.223 -0.085 0.000 2.362 179 L HA 0.578 4.918 4.340 0.000 0.000 0.271 179 L C -1.667 175.111 176.870 -0.153 0.000 1.002 179 L CA -0.950 53.790 54.840 -0.167 0.000 0.818 179 L CB 1.867 43.813 42.059 -0.188 0.000 1.298 179 L HN 0.582 nan 8.230 nan 0.000 0.420 180 L N 5.635 126.738 121.223 -0.199 0.000 2.305 180 L HA 0.688 5.028 4.340 0.000 0.000 0.284 180 L C -1.293 175.458 176.870 -0.197 0.000 1.013 180 L CA -0.267 54.468 54.840 -0.175 0.000 0.819 180 L CB 1.735 43.685 42.059 -0.182 0.000 1.227 180 L HN 0.407 nan 8.230 nan 0.000 0.417 181 V N 6.752 126.574 119.914 -0.152 0.000 2.398 181 V HA 0.454 4.574 4.120 0.000 0.000 0.286 181 V C 0.119 176.129 176.094 -0.140 0.000 1.026 181 V CA -0.388 61.831 62.300 -0.135 0.000 0.868 181 V CB 1.473 33.245 31.823 -0.084 0.000 0.982 181 V HN 0.600 nan 8.190 nan 0.000 0.443 182 I N 4.452 124.923 120.570 -0.165 0.000 2.328 182 I HA 0.756 4.926 4.170 0.000 0.000 0.287 182 I C 0.577 176.637 176.117 -0.095 0.000 1.012 182 I CA -0.103 61.093 61.300 -0.172 0.000 1.195 182 I CB 1.427 39.243 38.000 -0.306 0.000 1.350 182 I HN 0.861 nan 8.210 nan 0.000 0.464 183 G N 3.447 112.210 108.800 -0.061 0.000 3.088 183 G HA2 0.087 4.047 3.960 0.000 0.000 0.620 183 G HA3 0.087 4.047 3.960 0.000 0.000 0.620 183 G C -0.102 174.783 174.900 -0.026 0.000 1.375 183 G CA -0.556 44.527 45.100 -0.030 0.000 1.016 183 G HN 0.905 nan 8.290 nan 0.000 0.590 184 G N 0.508 109.293 108.800 -0.025 0.000 3.814 184 G HA2 0.644 4.604 3.960 0.000 0.000 0.293 184 G HA3 0.644 4.604 3.960 0.000 0.000 0.293 184 G C 0.821 175.690 174.900 -0.052 0.000 1.243 184 G CA 0.867 45.944 45.100 -0.039 0.000 1.053 184 G HN 1.185 nan 8.290 nan 0.000 0.562 185 G N -1.027 107.754 108.800 -0.030 0.000 2.568 185 G HA2 0.497 4.457 3.960 0.000 0.000 0.293 185 G HA3 0.497 4.457 3.960 0.000 0.000 0.293 185 G C 1.291 176.187 174.900 -0.008 0.000 1.347 185 G CA 0.235 45.317 45.100 -0.029 0.000 1.039 185 G HN 0.318 nan 8.290 nan 0.000 0.523 186 A N -1.189 121.643 122.820 0.020 0.000 1.892 186 A HA -0.059 4.261 4.320 0.000 0.000 0.218 186 A C 2.543 180.178 177.584 0.084 0.000 1.188 186 A CA 2.346 54.426 52.037 0.072 0.000 0.631 186 A CB -0.856 18.218 19.000 0.123 0.000 0.822 186 A HN 0.558 nan 8.150 nan 0.000 0.447 187 V N -0.160 119.797 119.914 0.072 0.000 2.261 187 V HA -0.193 3.927 4.120 0.000 0.000 0.246 187 V C 2.853 178.985 176.094 0.064 0.000 1.047 187 V CA 2.112 64.456 62.300 0.072 0.000 1.015 187 V CB -1.613 30.247 31.823 0.062 0.000 0.642 187 V HN 0.620 nan 8.190 nan 0.000 0.446 188 G N -0.253 108.572 108.800 0.041 0.000 2.421 188 G HA2 -0.205 3.755 3.960 0.000 0.000 0.216 188 G HA3 -0.205 3.755 3.960 0.000 0.000 0.216 188 G C 1.604 176.524 174.900 0.033 0.000 1.171 188 G CA 1.060 46.176 45.100 0.026 0.000 0.775 188 G HN 0.458 nan 8.290 nan 0.000 0.543 189 L N 0.028 121.269 121.223 0.031 0.000 2.017 189 L HA -0.064 4.276 4.340 0.000 0.000 0.208 189 L C 2.904 179.816 176.870 0.071 0.000 1.073 189 L CA 1.448 56.309 54.840 0.036 0.000 0.745 189 L CB -0.477 41.595 42.059 0.022 0.000 0.894 189 L HN 0.266 nan 8.230 nan 0.000 0.432 190 E N 0.173 120.430 120.200 0.096 0.000 2.031 190 E HA -0.216 4.134 4.350 0.000 0.000 0.193 190 E C 2.344 179.025 176.600 0.135 0.000 0.994 190 E CA 1.183 57.657 56.400 0.124 0.000 0.800 190 E CB -0.180 29.607 29.700 0.145 0.000 0.752 190 E HN 0.413 nan 8.360 nan 0.000 0.447 191 L N 0.258 121.565 121.223 0.139 0.000 2.141 191 L HA -0.093 4.247 4.340 0.000 0.000 0.209 191 L C 2.514 179.528 176.870 0.239 0.000 1.094 191 L CA 1.003 55.967 54.840 0.206 0.000 0.763 191 L CB -0.547 41.612 42.059 0.167 0.000 0.908 191 L HN 0.247 nan 8.230 nan 0.000 0.437 192 G N -0.829 108.049 108.800 0.131 0.000 2.402 192 G HA2 -0.311 3.649 3.960 0.000 0.000 0.216 192 G HA3 -0.311 3.649 3.960 0.000 0.000 0.216 192 G C 1.500 176.482 174.900 0.138 0.000 1.162 192 G CA 0.623 45.788 45.100 0.108 0.000 0.777 192 G HN 0.372 nan 8.290 nan 0.000 0.539 193 Q N -0.124 119.741 119.800 0.107 0.000 2.119 193 Q HA -0.056 4.284 4.340 0.000 0.000 0.201 193 Q C 2.644 178.701 176.000 0.095 0.000 0.972 193 Q CA 1.278 57.127 55.803 0.077 0.000 0.847 193 Q CB -0.120 28.646 28.738 0.047 0.000 0.903 193 Q HN 0.301 nan 8.270 nan 0.000 0.433 194 V N 0.206 120.201 119.914 0.135 0.000 2.255 194 V HA -0.286 3.834 4.120 0.000 0.000 0.247 194 V C 1.809 177.944 176.094 0.067 0.000 1.051 194 V CA 2.008 64.369 62.300 0.100 0.000 1.018 194 V CB -0.760 31.133 31.823 0.117 0.000 0.641 194 V HN 0.461 nan 8.190 nan 0.000 0.445 195 Y N -0.048 120.292 120.300 0.067 0.000 2.224 195 Y HA -0.244 4.306 4.550 0.000 0.000 0.289 195 Y C 2.724 178.656 175.900 0.053 0.000 1.146 195 Y CA 1.975 60.117 58.100 0.071 0.000 1.182 195 Y CB -0.214 38.295 38.460 0.082 0.000 0.983 195 Y HN 0.120 nan 8.280 nan 0.000 0.524 196 R N 1.042 121.646 120.500 0.173 0.000 2.073 196 R HA -0.095 4.245 4.340 0.000 0.000 0.234 196 R C 1.985 178.329 176.300 0.074 0.000 1.134 196 R CA 1.601 57.764 56.100 0.104 0.000 0.952 196 R CB -0.402 29.942 30.300 0.074 0.000 0.850 196 R HN 0.187 nan 8.270 nan 0.000 0.433 197 R N -0.459 120.077 120.500 0.059 0.000 2.237 197 R HA -0.034 4.306 4.340 0.000 0.000 0.219 197 R C 1.105 177.429 176.300 0.041 0.000 1.080 197 R CA 0.769 56.906 56.100 0.061 0.000 0.995 197 R CB -0.142 30.186 30.300 0.047 0.000 0.875 197 R HN 0.134 nan 8.270 nan 0.000 0.462 198 L N -0.994 120.233 121.223 0.008 0.000 2.592 198 L HA 0.219 4.559 4.340 0.000 0.000 0.227 198 L C 1.296 178.169 176.870 0.005 0.000 1.127 198 L CA 1.016 55.842 54.840 -0.024 0.000 0.884 198 L CB 0.535 42.522 42.059 -0.120 0.000 1.065 198 L HN 0.409 nan 8.230 nan 0.000 0.457 199 G N -1.727 107.095 108.800 0.036 0.000 2.201 199 G HA2 -0.152 3.808 3.960 0.000 0.000 0.212 199 G HA3 -0.152 3.808 3.960 0.000 0.000 0.212 199 G C 0.504 175.441 174.900 0.062 0.000 0.994 199 G CA -0.080 45.046 45.100 0.044 0.000 0.644 199 G HN 0.581 nan 8.290 nan 0.000 0.508 200 A N 0.241 123.117 122.820 0.095 0.000 2.322 200 A HA 0.671 4.991 4.320 0.000 0.000 0.269 200 A C 0.357 177.992 177.584 0.084 0.000 1.094 200 A CA -0.181 51.924 52.037 0.114 0.000 0.807 200 A CB 0.503 19.630 19.000 0.212 0.000 1.047 200 A HN 0.200 nan 8.150 nan 0.000 0.487 201 E N 0.263 120.496 120.200 0.054 0.000 2.313 201 E HA 0.454 4.804 4.350 0.000 0.000 0.276 201 E C -0.893 175.722 176.600 0.025 0.000 1.031 201 E CA -0.048 56.370 56.400 0.031 0.000 0.857 201 E CB 1.436 31.142 29.700 0.010 0.000 1.040 201 E HN 0.299 nan 8.360 nan 0.000 0.408 202 V N 2.502 122.427 119.914 0.019 0.000 2.686 202 V HA 0.390 4.510 4.120 0.000 0.000 0.306 202 V C -0.225 175.861 176.094 -0.014 0.000 1.065 202 V CA -0.725 61.578 62.300 0.004 0.000 0.894 202 V CB 2.376 34.220 31.823 0.034 0.000 1.004 202 V HN 0.600 nan 8.190 nan 0.000 0.424 203 T N 5.589 120.121 114.554 -0.037 0.000 2.848 203 T HA 0.673 5.023 4.350 0.000 0.000 0.285 203 T C -0.905 173.761 174.700 -0.056 0.000 0.995 203 T CA -0.301 61.773 62.100 -0.042 0.000 0.970 203 T CB 1.552 70.391 68.868 -0.049 0.000 0.976 203 T HN 0.569 nan 8.240 nan 0.000 0.441 204 L N 5.326 126.520 121.223 -0.048 0.000 2.362 204 L HA 0.795 5.135 4.340 0.000 0.000 0.275 204 L C -1.032 175.805 176.870 -0.054 0.000 0.998 204 L CA -1.068 53.739 54.840 -0.055 0.000 0.820 204 L CB 1.078 43.114 42.059 -0.039 0.000 1.270 204 L HN 0.768 nan 8.230 nan 0.000 0.415 205 I N 1.167 121.697 120.570 -0.065 0.000 2.530 205 I HA 0.721 4.891 4.170 0.000 0.000 0.297 205 I C -1.213 174.881 176.117 -0.038 0.000 1.011 205 I CA -0.434 60.834 61.300 -0.054 0.000 1.107 205 I CB 2.026 39.990 38.000 -0.061 0.000 1.285 205 I HN 0.645 nan 8.210 nan 0.000 0.436 206 E N 4.289 124.475 120.200 -0.024 0.000 2.224 206 E HA 0.222 4.572 4.350 0.000 0.000 0.265 206 E C -0.555 176.064 176.600 0.033 0.000 0.878 206 E CA -0.676 55.727 56.400 0.006 0.000 0.759 206 E CB 1.272 30.964 29.700 -0.014 0.000 1.164 206 E HN 0.631 nan 8.360 nan 0.000 0.414 207 Y N 4.968 125.243 120.300 -0.041 0.000 2.181 207 Y HA -0.052 4.498 4.550 0.000 0.000 0.288 207 Y C 0.651 176.535 175.900 -0.026 0.000 1.146 207 Y CA 1.408 59.491 58.100 -0.029 0.000 1.164 207 Y CB 0.243 38.689 38.460 -0.023 0.000 0.982 207 Y HN 0.471 nan 8.280 nan 0.000 0.515 208 M N 0.480 120.202 119.600 0.203 0.000 2.167 208 M HA 0.062 4.542 4.480 0.000 0.000 0.300 208 M C -1.216 175.083 176.300 -0.002 0.000 1.171 208 M CA -2.103 53.266 55.300 0.114 0.000 1.171 208 M CB -0.732 31.921 32.600 0.089 0.000 1.396 208 M HN -0.077 nan 8.290 nan 0.000 0.466 209 P HA -0.084 nan 4.420 nan 0.000 0.221 209 P C -0.201 177.077 177.300 -0.037 0.000 1.145 209 P CA 1.390 64.469 63.100 -0.034 0.000 0.795 209 P CB 0.337 32.023 31.700 -0.024 0.000 0.775 210 E N -1.364 118.814 120.200 -0.037 0.000 2.413 210 E HA 0.351 4.701 4.350 0.000 0.000 0.277 210 E C -0.593 175.967 176.600 -0.068 0.000 0.958 210 E CA -1.114 55.255 56.400 -0.053 0.000 0.779 210 E CB 0.877 30.542 29.700 -0.059 0.000 1.278 210 E HN -0.093 nan 8.360 nan 0.000 0.456 211 I N 0.041 120.558 120.570 -0.088 0.000 3.004 211 I HA 0.289 4.459 4.170 0.000 0.000 0.287 211 I C 0.363 176.370 176.117 -0.184 0.000 1.144 211 I CA -0.681 60.551 61.300 -0.113 0.000 1.353 211 I CB 0.234 38.165 38.000 -0.115 0.000 1.417 211 I HN 0.696 nan 8.210 nan 0.000 0.602 212 L N 1.604 122.700 121.223 -0.213 0.000 3.660 212 L HA -0.165 4.175 4.340 0.000 0.000 0.440 212 L C -1.274 175.461 176.870 -0.225 0.000 1.262 212 L CA -0.329 54.324 54.840 -0.311 0.000 0.837 212 L CB -1.669 39.998 42.059 -0.653 0.000 1.689 212 L HN 0.710 nan 8.230 nan 0.000 0.890 213 P HA -0.245 nan 4.420 nan 0.000 0.218 213 P C 1.207 178.475 177.300 -0.053 0.000 1.152 213 P CA 1.576 64.634 63.100 -0.069 0.000 0.857 213 P CB 0.222 31.905 31.700 -0.028 0.000 0.787 214 Q N -0.339 119.434 119.800 -0.045 0.000 2.435 214 Q HA 0.169 4.509 4.340 0.000 0.000 0.207 214 Q C 1.327 177.358 176.000 0.052 0.000 0.956 214 Q CA 0.653 56.462 55.803 0.010 0.000 0.917 214 Q CB -0.562 28.197 28.738 0.035 0.000 0.997 214 Q HN 0.292 nan 8.270 nan 0.000 0.497 215 G N -0.631 108.158 108.800 -0.018 0.000 2.552 215 G HA2 0.287 4.247 3.960 0.000 0.000 0.324 215 G HA3 0.287 4.247 3.960 0.000 0.000 0.324 215 G C -1.272 173.602 174.900 -0.043 0.000 1.217 215 G CA -0.777 44.392 45.100 0.116 0.000 0.989 215 G HN 0.117 nan 8.290 nan 0.000 0.490 216 D N 0.476 120.758 120.400 -0.197 0.000 2.502 216 D HA 0.056 4.696 4.640 0.000 0.000 0.249 216 D C -0.565 175.684 176.300 -0.085 0.000 1.188 216 D CA -0.952 52.810 54.000 -0.396 0.000 0.890 216 D CB 1.251 41.525 40.800 -0.878 0.000 1.140 216 D HN 0.026 nan 8.370 nan 0.000 0.505 217 P HA -0.190 nan 4.420 nan 0.000 0.218 217 P C 1.101 178.397 177.300 -0.007 0.000 1.149 217 P CA 1.020 64.090 63.100 -0.051 0.000 0.817 217 P CB 0.271 31.940 31.700 -0.051 0.000 0.785 218 E N 0.324 120.524 120.200 -0.000 0.000 2.031 218 E HA -0.156 4.194 4.350 0.000 0.000 0.193 218 E C 2.028 178.683 176.600 0.092 0.000 0.994 218 E CA 2.496 58.916 56.400 0.033 0.000 0.800 218 E CB -0.373 29.341 29.700 0.024 0.000 0.752 218 E HN 0.275 nan 8.360 nan 0.000 0.447 219 T N -1.360 113.298 114.554 0.173 0.000 2.904 219 T HA 0.045 4.395 4.350 0.000 0.000 0.267 219 T C 1.961 176.882 174.700 0.369 0.000 1.059 219 T CA 0.922 63.200 62.100 0.296 0.000 1.137 219 T CB -0.250 68.845 68.868 0.379 0.000 0.879 219 T HN 0.227 nan 8.240 nan 0.000 0.467 220 A N 2.015 124.993 122.820 0.264 0.000 1.902 220 A HA 0.312 4.632 4.320 0.000 0.000 0.217 220 A C 2.829 180.412 177.584 -0.001 0.000 1.181 220 A CA 1.829 53.849 52.037 -0.028 0.000 0.623 220 A CB -1.412 17.474 19.000 -0.190 0.000 0.818 220 A HN 0.721 nan 8.150 nan 0.000 0.443 221 A N -0.257 122.576 122.820 0.021 0.000 1.902 221 A HA -0.047 4.273 4.320 0.000 0.000 0.217 221 A C 2.140 179.744 177.584 0.034 0.000 1.181 221 A CA 1.480 53.524 52.037 0.012 0.000 0.623 221 A CB -0.602 18.404 19.000 0.010 0.000 0.818 221 A HN 0.478 nan 8.150 nan 0.000 0.443 222 L N -0.967 120.296 121.223 0.067 0.000 2.131 222 L HA -0.156 4.184 4.340 0.000 0.000 0.210 222 L C 2.536 179.452 176.870 0.077 0.000 1.092 222 L CA 1.048 55.930 54.840 0.070 0.000 0.759 222 L CB -0.481 41.630 42.059 0.086 0.000 0.903 222 L HN 0.515 nan 8.230 nan 0.000 0.435 223 L N 0.206 121.489 121.223 0.100 0.000 2.072 223 L HA -0.170 4.170 4.340 0.000 0.000 0.205 223 L C 2.706 179.599 176.870 0.038 0.000 1.079 223 L CA 1.611 56.505 54.840 0.090 0.000 0.752 223 L CB -0.605 41.520 42.059 0.110 0.000 0.906 223 L HN 0.108 nan 8.230 nan 0.000 0.436 224 R N -0.501 120.006 120.500 0.012 0.000 2.091 224 R HA -0.159 4.181 4.340 0.000 0.000 0.238 224 R C 2.403 178.708 176.300 0.008 0.000 1.136 224 R CA 1.689 57.788 56.100 -0.003 0.000 0.959 224 R CB -0.216 30.073 30.300 -0.018 0.000 0.856 224 R HN 0.374 nan 8.270 nan 0.000 0.437 225 R N -0.162 120.347 120.500 0.016 0.000 2.092 225 R HA -0.056 4.284 4.340 0.000 0.000 0.231 225 R C 2.340 178.654 176.300 0.023 0.000 1.119 225 R CA 1.209 57.319 56.100 0.017 0.000 0.970 225 R CB -0.290 30.021 30.300 0.019 0.000 0.864 225 R HN 0.291 nan 8.270 nan 0.000 0.440 226 A N 1.137 123.976 122.820 0.032 0.000 1.898 226 A HA -0.127 4.193 4.320 0.000 0.000 0.216 226 A C 1.996 179.595 177.584 0.025 0.000 1.181 226 A CA 1.045 53.104 52.037 0.035 0.000 0.620 226 A CB -0.285 18.742 19.000 0.046 0.000 0.819 226 A HN 0.072 nan 8.150 nan 0.000 0.442 227 L N 0.213 121.447 121.223 0.019 0.000 2.046 227 L HA -0.140 4.200 4.340 0.000 0.000 0.208 227 L C 2.331 179.208 176.870 0.011 0.000 1.077 227 L CA 1.879 56.725 54.840 0.010 0.000 0.747 227 L CB -1.103 40.961 42.059 0.009 0.000 0.896 227 L HN 0.486 nan 8.230 nan 0.000 0.432 228 E N -0.778 119.429 120.200 0.011 0.000 2.204 228 E HA -0.241 4.109 4.350 0.000 0.000 0.194 228 E C 2.050 178.660 176.600 0.017 0.000 0.989 228 E CA 0.625 57.031 56.400 0.011 0.000 0.824 228 E CB -0.022 29.681 29.700 0.006 0.000 0.756 228 E HN 0.386 nan 8.360 nan 0.000 0.477 229 K N 1.246 121.660 120.400 0.024 0.000 2.283 229 K HA -0.137 4.183 4.320 0.000 0.000 0.202 229 K C 1.348 177.974 176.600 0.043 0.000 1.048 229 K CA 0.935 57.241 56.287 0.032 0.000 0.948 229 K CB 0.191 32.714 32.500 0.039 0.000 0.742 229 K HN 0.058 nan 8.250 nan 0.000 0.458 230 E N -0.983 119.241 120.200 0.041 0.000 2.489 230 E HA 0.031 4.381 4.350 0.000 0.000 0.193 230 E C 0.536 177.162 176.600 0.044 0.000 1.057 230 E CA 0.396 56.829 56.400 0.055 0.000 0.866 230 E CB 0.521 30.236 29.700 0.025 0.000 0.916 230 E HN 0.568 nan 8.360 nan 0.000 0.500 231 G N 1.661 110.480 108.800 0.030 0.000 2.159 231 G HA2 -0.260 3.700 3.960 0.000 0.000 0.227 231 G HA3 -0.260 3.700 3.960 0.000 0.000 0.227 231 G C 0.217 175.128 174.900 0.018 0.000 0.986 231 G CA -0.308 44.806 45.100 0.024 0.000 0.651 231 G HN 0.209 nan 8.290 nan 0.000 0.523 232 I N 1.559 122.139 120.570 0.016 0.000 2.352 232 I HA 0.294 4.464 4.170 0.000 0.000 0.290 232 I C 1.043 177.161 176.117 0.001 0.000 1.036 232 I CA -0.516 60.791 61.300 0.011 0.000 1.336 232 I CB 0.825 38.832 38.000 0.013 0.000 1.407 232 I HN -0.033 nan 8.210 nan 0.000 0.497 233 R N 5.661 126.158 120.500 -0.006 0.000 2.216 233 R HA 0.396 4.736 4.340 0.000 0.000 0.332 233 R C -1.081 175.208 176.300 -0.019 0.000 1.056 233 R CA -0.405 55.687 56.100 -0.012 0.000 0.901 233 R CB 1.089 31.380 30.300 -0.016 0.000 1.039 233 R HN 0.387 nan 8.270 nan 0.000 0.456 234 V N 6.076 125.979 119.914 -0.019 0.000 2.328 234 V HA 0.320 4.440 4.120 0.000 0.000 0.278 234 V C 0.162 176.238 176.094 -0.030 0.000 1.021 234 V CA -0.792 61.493 62.300 -0.025 0.000 0.838 234 V CB 1.346 33.156 31.823 -0.023 0.000 0.999 234 V HN 0.536 nan 8.190 nan 0.000 0.447 235 R N 3.323 123.801 120.500 -0.036 0.000 2.215 235 R HA 0.411 4.751 4.340 0.000 0.000 0.337 235 R C 0.416 176.689 176.300 -0.046 0.000 1.010 235 R CA -0.286 55.790 56.100 -0.040 0.000 0.871 235 R CB 1.127 31.402 30.300 -0.041 0.000 1.134 235 R HN 0.844 nan 8.270 nan 0.000 0.477 236 T N -1.276 113.249 114.554 -0.048 0.000 2.824 236 T HA 0.249 4.599 4.350 0.000 0.000 0.277 236 T C 0.225 174.876 174.700 -0.081 0.000 0.975 236 T CA -0.907 61.160 62.100 -0.055 0.000 0.966 236 T CB 0.934 69.772 68.868 -0.049 0.000 1.054 236 T HN 0.568 nan 8.240 nan 0.000 0.533 237 K N -0.190 120.145 120.400 -0.109 0.000 3.071 237 K HA -0.144 4.176 4.320 0.000 0.000 0.262 237 K C -0.434 176.038 176.600 -0.214 0.000 0.977 237 K CA 0.742 56.917 56.287 -0.186 0.000 0.721 237 K CB -2.301 30.115 32.500 -0.139 0.000 1.293 237 K HN 0.763 nan 8.250 nan 0.000 0.475 238 T N 0.400 114.846 114.554 -0.180 0.000 2.909 238 T HA 0.487 4.837 4.350 0.000 0.000 0.299 238 T C -0.817 173.832 174.700 -0.085 0.000 1.073 238 T CA -1.094 60.927 62.100 -0.131 0.000 0.999 238 T CB 2.099 70.923 68.868 -0.072 0.000 1.098 238 T HN 0.317 nan 8.240 nan 0.000 0.477 239 K N 0.316 120.696 120.400 -0.034 0.000 2.422 239 K HA 0.838 5.158 4.320 0.000 0.000 0.251 239 K C -1.207 175.438 176.600 0.074 0.000 0.933 239 K CA -1.085 55.249 56.287 0.078 0.000 0.798 239 K CB 2.156 34.779 32.500 0.205 0.000 1.238 239 K HN 0.600 nan 8.250 nan 0.000 0.428 240 A N 3.171 126.036 122.820 0.075 0.000 2.269 240 A HA 0.343 4.663 4.320 0.000 0.000 0.302 240 A C 0.693 178.474 177.584 0.328 0.000 1.266 240 A CA -0.802 51.320 52.037 0.142 0.000 0.894 240 A CB 0.581 19.521 19.000 -0.100 0.000 1.147 240 A HN 0.586 nan 8.150 nan 0.000 0.537 241 V N 2.792 122.871 119.914 0.275 0.000 2.407 241 V HA 0.300 4.420 4.120 0.000 0.000 0.245 241 V C 1.478 177.674 176.094 0.171 0.000 1.041 241 V CA 1.786 64.209 62.300 0.205 0.000 1.040 241 V CB -0.872 31.017 31.823 0.109 0.000 0.671 241 V HN 1.199 nan 8.190 nan 0.000 0.455 242 G N -1.400 107.486 108.800 0.144 0.000 2.340 242 G HA2 0.524 4.484 3.960 0.000 0.000 0.299 242 G HA3 0.524 4.484 3.960 0.000 0.000 0.299 242 G C -1.900 172.963 174.900 -0.062 0.000 1.291 242 G CA -0.014 44.957 45.100 -0.215 0.000 0.841 242 G HN 0.383 nan 8.290 nan 0.000 0.500 243 Y N -1.297 118.789 120.300 -0.356 0.000 2.713 243 Y HA 0.798 5.348 4.550 0.000 0.000 0.335 243 Y C -1.272 174.554 175.900 -0.122 0.000 1.222 243 Y CA -1.060 56.955 58.100 -0.141 0.000 1.061 243 Y CB 1.190 39.612 38.460 -0.063 0.000 1.314 243 Y HN 0.949 nan 8.280 nan 0.000 0.453 244 E N 1.471 121.560 120.200 -0.185 0.000 2.290 244 E HA 0.342 4.692 4.350 0.000 0.000 0.274 244 E C -1.831 174.780 176.600 0.018 0.000 0.889 244 E CA -1.267 54.962 56.400 -0.286 0.000 0.760 244 E CB 2.642 32.214 29.700 -0.214 0.000 1.206 244 E HN 0.686 nan 8.360 nan 0.000 0.419 245 K N 3.253 123.663 120.400 0.018 0.000 2.339 245 K HA 0.192 4.512 4.320 0.000 0.000 0.286 245 K C -0.795 175.825 176.600 0.034 0.000 1.050 245 K CA -0.042 56.321 56.287 0.126 0.000 0.956 245 K CB 0.641 33.222 32.500 0.134 0.000 0.990 245 K HN 0.495 nan 8.250 nan 0.000 0.475 246 K N 2.689 123.127 120.400 0.063 0.000 2.349 246 K HA 0.148 4.468 4.320 0.000 0.000 0.243 246 K C 0.504 177.132 176.600 0.047 0.000 1.058 246 K CA -0.931 55.347 56.287 -0.015 0.000 0.871 246 K CB 1.252 33.631 32.500 -0.202 0.000 1.337 246 K HN 0.398 nan 8.250 nan 0.000 0.469 247 K N 1.225 121.640 120.400 0.025 0.000 2.127 247 K HA -0.209 4.111 4.320 0.000 0.000 0.208 247 K C 0.820 177.461 176.600 0.068 0.000 1.047 247 K CA 2.507 58.818 56.287 0.040 0.000 0.927 247 K CB -0.018 32.498 32.500 0.026 0.000 0.716 247 K HN 0.659 nan 8.250 nan 0.000 0.450 248 D N -1.297 119.170 120.400 0.111 0.000 2.368 248 D HA 0.155 4.795 4.640 0.000 0.000 0.218 248 D C 0.651 177.014 176.300 0.105 0.000 1.112 248 D CA 0.497 54.562 54.000 0.107 0.000 0.834 248 D CB 0.687 41.557 40.800 0.116 0.000 0.953 248 D HN 0.382 nan 8.370 nan 0.000 0.505 249 G N 0.042 108.924 108.800 0.137 0.000 2.346 249 G HA2 0.090 4.050 3.960 0.000 0.000 0.294 249 G HA3 0.090 4.050 3.960 0.000 0.000 0.294 249 G C -1.618 173.406 174.900 0.207 0.000 1.294 249 G CA -0.854 44.310 45.100 0.107 0.000 0.962 249 G HN 0.146 nan 8.290 nan 0.000 0.508 250 L N 1.533 122.838 121.223 0.137 0.000 2.260 250 L HA 0.403 4.743 4.340 0.000 0.000 0.289 250 L C 0.145 177.146 176.870 0.218 0.000 1.057 250 L CA -0.705 54.273 54.840 0.231 0.000 0.811 250 L CB 0.862 42.979 42.059 0.097 0.000 1.184 250 L HN 0.479 nan 8.230 nan 0.000 0.429 251 H N 3.561 122.709 119.070 0.130 0.000 2.846 251 H HA 0.272 4.828 4.556 0.000 0.000 0.278 251 H C -0.529 174.887 175.328 0.145 0.000 1.117 251 H CA -0.542 55.563 56.048 0.094 0.000 1.406 251 H CB 1.557 31.350 29.762 0.051 0.000 1.445 251 H HN 0.303 nan 8.280 nan 0.000 0.469 252 V N 4.934 124.966 119.914 0.197 0.000 2.472 252 V HA 0.193 4.313 4.120 0.000 0.000 0.290 252 V C 0.508 176.699 176.094 0.162 0.000 1.037 252 V CA -0.756 61.687 62.300 0.238 0.000 0.908 252 V CB 1.942 33.900 31.823 0.225 0.000 0.985 252 V HN 0.680 nan 8.190 nan 0.000 0.454 253 R N 4.826 125.428 120.500 0.171 0.000 2.229 253 R HA 0.609 4.949 4.340 0.000 0.000 0.328 253 R C -1.353 175.017 176.300 0.116 0.000 1.009 253 R CA -0.448 55.720 56.100 0.113 0.000 0.864 253 R CB 0.602 30.953 30.300 0.084 0.000 1.085 253 R HN 0.683 nan 8.270 nan 0.000 0.453 254 L N 3.663 124.928 121.223 0.070 0.000 2.334 254 L HA 0.521 4.862 4.340 0.000 0.000 0.273 254 L C 0.275 177.162 176.870 0.028 0.000 1.013 254 L CA -0.570 54.299 54.840 0.048 0.000 0.816 254 L CB 2.037 44.107 42.059 0.019 0.000 1.278 254 L HN 0.790 nan 8.230 nan 0.000 0.431 255 E N 0.195 120.405 120.200 0.016 0.000 3.611 255 E HA 0.025 4.375 4.350 0.000 0.000 0.111 255 E C -0.226 176.351 176.600 -0.037 0.000 1.120 255 E CA -0.610 55.788 56.400 -0.002 0.000 0.766 255 E CB 0.218 29.925 29.700 0.013 0.000 1.996 255 E HN 0.624 nan 8.360 nan 0.000 0.453 256 E N 1.458 121.559 120.200 -0.165 0.000 2.418 256 E HA -0.291 4.059 4.350 0.000 0.000 0.256 256 E C 0.273 176.858 176.600 -0.025 0.000 1.575 256 E CA 1.389 57.754 56.400 -0.057 0.000 0.845 256 E CB -1.805 27.868 29.700 -0.046 0.000 1.088 256 E HN 0.673 nan 8.360 nan 0.000 0.476 257 G N -1.775 107.008 108.800 -0.028 0.000 2.716 257 G HA2 0.331 4.291 3.960 0.000 0.000 0.686 257 G HA3 0.331 4.291 3.960 0.000 0.000 0.686 257 G C 0.215 175.106 174.900 -0.015 0.000 1.337 257 G CA 0.236 45.332 45.100 -0.007 0.000 0.829 257 G HN 1.419 nan 8.290 nan 0.000 0.599 258 G N 0.061 108.856 108.800 -0.008 0.000 2.350 258 G HA2 0.537 4.497 3.960 0.000 0.000 0.276 258 G HA3 0.537 4.497 3.960 0.000 0.000 0.276 258 G C -0.754 174.143 174.900 -0.005 0.000 1.313 258 G CA 0.015 45.109 45.100 -0.009 0.000 0.903 258 G HN 1.066 nan 8.290 nan 0.000 0.490 259 E N 0.765 120.961 120.200 -0.007 0.000 2.415 259 E HA 0.387 4.737 4.350 0.000 0.000 0.260 259 E C 1.067 177.666 176.600 -0.002 0.000 1.016 259 E CA 0.680 57.078 56.400 -0.003 0.000 0.924 259 E CB 0.735 30.432 29.700 -0.005 0.000 0.961 259 E HN 0.881 nan 8.360 nan 0.000 0.459 260 G N 3.015 111.818 108.800 0.005 0.000 2.651 260 G HA2 0.259 4.219 3.960 0.000 0.000 0.260 260 G HA3 0.259 4.219 3.960 0.000 0.000 0.260 260 G C -0.251 174.655 174.900 0.010 0.000 1.216 260 G CA -0.323 44.783 45.100 0.010 0.000 0.913 260 G HN 0.447 nan 8.290 nan 0.000 0.535 261 E N -1.258 118.951 120.200 0.015 0.000 2.383 261 E HA 0.385 4.735 4.350 0.000 0.000 0.275 261 E C -1.181 175.432 176.600 0.023 0.000 0.918 261 E CA -0.609 55.798 56.400 0.012 0.000 0.764 261 E CB 2.807 32.508 29.700 0.002 0.000 1.252 261 E HN 0.522 nan 8.360 nan 0.000 0.449 262 E N 1.853 122.065 120.200 0.020 0.000 2.224 262 E HA 0.485 4.835 4.350 0.000 0.000 0.265 262 E C -1.331 175.266 176.600 -0.006 0.000 0.878 262 E CA -0.835 55.582 56.400 0.028 0.000 0.759 262 E CB 1.621 31.352 29.700 0.053 0.000 1.164 262 E HN 0.335 nan 8.360 nan 0.000 0.414 263 V N 0.786 120.688 119.914 -0.020 0.000 3.001 263 V HA 0.760 4.880 4.120 0.000 0.000 0.314 263 V C -0.847 175.173 176.094 -0.122 0.000 1.099 263 V CA -0.793 61.470 62.300 -0.062 0.000 0.989 263 V CB 1.838 33.634 31.823 -0.044 0.000 1.040 263 V HN 0.414 nan 8.190 nan 0.000 0.434 264 V N 3.030 122.839 119.914 -0.173 0.000 2.487 264 V HA 0.796 4.916 4.120 0.000 0.000 0.298 264 V C 0.035 176.049 176.094 -0.133 0.000 1.028 264 V CA -0.072 62.083 62.300 -0.242 0.000 0.860 264 V CB 1.353 32.937 31.823 -0.398 0.000 0.991 264 V HN 1.186 nan 8.190 nan 0.000 0.427 265 V N 0.576 120.428 119.914 -0.104 0.000 3.158 265 V HA 0.684 4.804 4.120 0.000 0.000 0.311 265 V C 0.097 176.134 176.094 -0.095 0.000 1.181 265 V CA -0.571 61.669 62.300 -0.100 0.000 1.054 265 V CB 2.437 34.185 31.823 -0.124 0.000 1.085 265 V HN 0.607 nan 8.190 nan 0.000 0.446 266 D N -0.310 120.020 120.400 -0.116 0.000 2.323 266 D HA 0.192 4.832 4.640 0.000 0.000 0.218 266 D C 0.149 176.318 176.300 -0.220 0.000 0.973 266 D CA 0.858 54.789 54.000 -0.114 0.000 0.890 266 D CB 0.494 41.248 40.800 -0.076 0.000 1.011 266 D HN 0.431 nan 8.370 nan 0.000 0.499 267 K N 0.550 120.742 120.400 -0.347 0.000 2.482 267 K HA 0.542 4.862 4.320 0.000 0.000 0.257 267 K C -0.901 175.377 176.600 -0.535 0.000 0.969 267 K CA -0.815 55.107 56.287 -0.609 0.000 0.842 267 K CB 3.227 35.041 32.500 -1.144 0.000 1.359 267 K HN -0.251 nan 8.250 nan 0.000 0.441 268 V N 2.195 121.778 119.914 -0.553 0.000 2.540 268 V HA 0.361 4.481 4.120 0.000 0.000 0.302 268 V C -0.948 174.966 176.094 -0.300 0.000 1.035 268 V CA -1.007 61.061 62.300 -0.387 0.000 0.873 268 V CB 1.829 33.453 31.823 -0.332 0.000 0.992 268 V HN 0.571 nan 8.190 nan 0.000 0.428 269 L N 6.837 127.933 121.223 -0.213 0.000 2.280 269 L HA 0.633 4.973 4.340 0.000 0.000 0.287 269 L C -0.458 176.389 176.870 -0.039 0.000 1.023 269 L CA 0.059 54.876 54.840 -0.038 0.000 0.819 269 L CB 1.545 43.579 42.059 -0.042 0.000 1.212 269 L HN 0.424 nan 8.230 nan 0.000 0.420 270 V N 5.830 125.787 119.914 0.073 0.000 2.368 270 V HA 0.625 4.745 4.120 0.000 0.000 0.266 270 V C 0.730 176.904 176.094 0.134 0.000 1.045 270 V CA 0.173 62.490 62.300 0.027 0.000 0.899 270 V CB 0.804 32.600 31.823 -0.045 0.000 1.006 270 V HN 0.942 nan 8.190 nan 0.000 0.470 271 A N 4.405 127.255 122.820 0.051 0.000 3.105 271 A HA 0.474 4.794 4.320 0.000 0.000 0.297 271 A C 0.771 178.378 177.584 0.039 0.000 0.977 271 A CA 0.076 52.152 52.037 0.065 0.000 1.020 271 A CB 0.615 19.642 19.000 0.044 0.000 1.098 271 A HN 0.985 nan 8.150 nan 0.000 0.497 272 V N -3.179 116.759 119.914 0.041 0.000 3.541 272 V HA 0.600 4.720 4.120 0.000 0.000 0.267 272 V C 0.805 176.920 176.094 0.036 0.000 1.213 272 V CA 0.804 63.116 62.300 0.019 0.000 1.149 272 V CB -0.693 31.127 31.823 -0.004 0.000 0.822 272 V HN 1.317 nan 8.190 nan 0.000 0.462 273 G N -0.056 108.781 108.800 0.062 0.000 2.351 273 G HA2 0.414 4.374 3.960 0.000 0.000 0.279 273 G HA3 0.414 4.374 3.960 0.000 0.000 0.279 273 G C -1.590 173.358 174.900 0.079 0.000 1.297 273 G CA -0.878 44.262 45.100 0.067 0.000 0.886 273 G HN 0.303 nan 8.290 nan 0.000 0.493 274 R N -0.344 120.204 120.500 0.080 0.000 2.808 274 R HA 0.695 5.035 4.340 0.000 0.000 0.272 274 R C -1.039 175.280 176.300 0.032 0.000 0.995 274 R CA -0.906 55.231 56.100 0.061 0.000 0.917 274 R CB 2.326 32.666 30.300 0.066 0.000 1.217 274 R HN 0.709 nan 8.270 nan 0.000 0.471 275 K N 2.398 122.781 120.400 -0.028 0.000 2.426 275 K HA 0.410 4.730 4.320 0.000 0.000 0.254 275 K C -2.451 174.029 176.600 -0.201 0.000 0.936 275 K CA -1.855 54.355 56.287 -0.128 0.000 0.801 275 K CB 2.109 34.568 32.500 -0.068 0.000 1.139 275 K HN 0.213 nan 8.250 nan 0.000 0.424 276 P HA 0.009 nan 4.420 nan 0.000 0.268 276 P C -1.029 176.159 177.300 -0.186 0.000 1.205 276 P CA 0.017 62.907 63.100 -0.351 0.000 0.771 276 P CB 0.530 31.827 31.700 -0.672 0.000 0.858 277 R N 1.926 122.369 120.500 -0.095 0.000 3.235 277 R HA 0.188 4.528 4.340 0.000 0.000 0.232 277 R C 0.847 177.134 176.300 -0.021 0.000 1.475 277 R CA 0.026 56.104 56.100 -0.037 0.000 1.405 277 R CB -0.410 29.890 30.300 0.000 0.000 1.266 277 R HN 0.557 nan 8.270 nan 0.000 0.650 278 T N -3.086 111.447 114.554 -0.035 0.000 3.043 278 T HA 0.156 4.506 4.350 0.000 0.000 0.272 278 T C 0.396 175.105 174.700 0.015 0.000 0.990 278 T CA -0.408 61.682 62.100 -0.015 0.000 0.897 278 T CB 0.451 69.296 68.868 -0.038 0.000 1.111 278 T HN 0.267 nan 8.240 nan 0.000 0.529 279 E N 0.922 121.138 120.200 0.027 0.000 2.318 279 E HA 0.502 4.852 4.350 0.000 0.000 0.265 279 E C 1.047 177.704 176.600 0.095 0.000 1.069 279 E CA -0.323 56.101 56.400 0.041 0.000 0.893 279 E CB 0.758 30.469 29.700 0.018 0.000 1.076 279 E HN 0.293 nan 8.360 nan 0.000 0.414 280 G N 1.226 110.076 108.800 0.084 0.000 2.186 280 G HA2 -0.304 3.656 3.960 0.000 0.000 0.266 280 G HA3 -0.304 3.656 3.960 0.000 0.000 0.266 280 G C 0.635 175.684 174.900 0.248 0.000 0.982 280 G CA 0.807 45.980 45.100 0.122 0.000 0.670 280 G HN 0.438 nan 8.290 nan 0.000 0.533 281 L N 0.217 121.547 121.223 0.178 0.000 2.341 281 L HA 0.494 4.834 4.340 0.000 0.000 0.214 281 L C 2.066 178.980 176.870 0.073 0.000 1.115 281 L CA 1.950 56.861 54.840 0.118 0.000 0.820 281 L CB -0.181 41.899 42.059 0.035 0.000 0.944 281 L HN 1.430 nan 8.230 nan 0.000 0.452 282 G N -1.125 107.718 108.800 0.072 0.000 2.142 282 G HA2 -0.261 3.699 3.960 0.000 0.000 0.225 282 G HA3 -0.261 3.699 3.960 0.000 0.000 0.225 282 G C 0.822 175.740 174.900 0.029 0.000 1.015 282 G CA 0.522 45.652 45.100 0.051 0.000 0.716 282 G HN 0.376 nan 8.290 nan 0.000 0.508 283 L N 0.361 121.599 121.223 0.024 0.000 2.034 283 L HA 0.007 4.347 4.340 0.000 0.000 0.203 283 L C 2.943 179.821 176.870 0.013 0.000 1.074 283 L CA 1.583 56.432 54.840 0.014 0.000 0.748 283 L CB -0.516 41.550 42.059 0.011 0.000 0.905 283 L HN 0.480 nan 8.230 nan 0.000 0.439 284 E N 1.504 121.713 120.200 0.015 0.000 2.339 284 E HA -0.282 4.068 4.350 0.000 0.000 0.201 284 E C 1.485 178.093 176.600 0.012 0.000 1.015 284 E CA 1.557 57.964 56.400 0.013 0.000 0.841 284 E CB -0.334 29.374 29.700 0.013 0.000 0.754 284 E HN 0.565 nan 8.360 nan 0.000 0.508 285 K N 0.306 120.715 120.400 0.015 0.000 2.287 285 K HA 0.290 4.610 4.320 0.000 0.000 0.199 285 K C 2.159 178.766 176.600 0.012 0.000 1.061 285 K CA 0.676 56.971 56.287 0.014 0.000 0.976 285 K CB 0.154 32.666 32.500 0.019 0.000 0.898 285 K HN 0.133 nan 8.250 nan 0.000 0.492 286 A N 0.824 123.651 122.820 0.012 0.000 2.168 286 A HA 0.157 4.477 4.320 0.000 0.000 0.215 286 A C 1.635 179.221 177.584 0.003 0.000 1.152 286 A CA 1.275 53.317 52.037 0.008 0.000 0.716 286 A CB -0.583 18.422 19.000 0.008 0.000 0.794 286 A HN 0.439 nan 8.150 nan 0.000 0.465 287 G N -2.350 106.451 108.800 0.002 0.000 2.195 287 G HA2 -0.181 3.779 3.960 0.000 0.000 0.224 287 G HA3 -0.181 3.779 3.960 0.000 0.000 0.224 287 G C 0.181 175.078 174.900 -0.005 0.000 0.990 287 G CA -0.019 45.080 45.100 -0.002 0.000 0.639 287 G HN 0.749 nan 8.290 nan 0.000 0.514 288 V N 2.167 122.078 119.914 -0.004 0.000 2.521 288 V HA 0.349 4.469 4.120 0.000 0.000 0.286 288 V C 0.835 176.930 176.094 0.002 0.000 1.034 288 V CA 0.260 62.557 62.300 -0.005 0.000 1.045 288 V CB 1.195 33.016 31.823 -0.004 0.000 0.974 288 V HN 0.343 nan 8.190 nan 0.000 0.480 289 K N 3.528 123.930 120.400 0.003 0.000 2.095 289 K HA 0.764 5.084 4.320 0.000 0.000 0.252 289 K C -0.560 176.053 176.600 0.021 0.000 0.977 289 K CA -0.597 55.696 56.287 0.010 0.000 0.900 289 K CB 1.996 34.501 32.500 0.008 0.000 1.060 289 K HN 0.611 nan 8.250 nan 0.000 0.449 290 V N -1.682 118.249 119.914 0.027 0.000 3.040 290 V HA 0.408 4.528 4.120 0.000 0.000 0.312 290 V C -0.829 175.297 176.094 0.053 0.000 1.115 290 V CA -1.118 61.209 62.300 0.044 0.000 0.998 290 V CB 1.755 33.595 31.823 0.029 0.000 1.042 290 V HN 0.892 nan 8.190 nan 0.000 0.433 291 D N 1.625 122.078 120.400 0.089 0.000 2.440 291 D HA 0.199 4.839 4.640 0.000 0.000 0.269 291 D C 1.136 177.483 176.300 0.079 0.000 1.249 291 D CA 0.157 54.209 54.000 0.087 0.000 1.055 291 D CB 0.289 41.160 40.800 0.117 0.000 1.104 291 D HN 0.723 nan 8.370 nan 0.000 0.561 292 E N -0.023 120.221 120.200 0.074 0.000 2.333 292 E HA -0.222 4.128 4.350 0.000 0.000 0.198 292 E C 1.247 177.886 176.600 0.065 0.000 1.007 292 E CA 0.918 57.352 56.400 0.057 0.000 0.845 292 E CB -0.298 29.430 29.700 0.046 0.000 0.766 292 E HN 0.514 nan 8.360 nan 0.000 0.507 293 R N -0.527 120.045 120.500 0.120 0.000 2.334 293 R HA 0.219 4.559 4.340 0.000 0.000 0.212 293 R C 1.127 177.375 176.300 -0.086 0.000 0.897 293 R CA 0.465 56.622 56.100 0.095 0.000 1.056 293 R CB 0.647 31.145 30.300 0.331 0.000 1.046 293 R HN 0.363 nan 8.270 nan 0.000 0.513 294 G N 0.475 109.250 108.800 -0.041 0.000 2.176 294 G HA2 -0.261 3.699 3.960 0.000 0.000 0.232 294 G HA3 -0.261 3.699 3.960 0.000 0.000 0.232 294 G C 0.016 174.829 174.900 -0.146 0.000 0.986 294 G CA -0.581 44.444 45.100 -0.125 0.000 0.643 294 G HN 0.172 nan 8.290 nan 0.000 0.522 295 F N 1.581 121.529 119.950 -0.003 0.000 2.495 295 F HA 0.485 5.012 4.527 0.000 0.000 0.365 295 F C 1.535 177.329 175.800 -0.010 0.000 1.090 295 F CA -0.454 57.540 58.000 -0.009 0.000 1.235 295 F CB 0.560 39.551 39.000 -0.016 0.000 1.119 295 F HN -0.010 nan 8.300 nan 0.000 0.562 296 I N 5.182 125.848 120.570 0.161 0.000 2.618 296 I HA 0.053 4.223 4.170 0.000 0.000 0.284 296 I C 0.353 176.521 176.117 0.085 0.000 1.146 296 I CA -0.370 60.983 61.300 0.089 0.000 1.425 296 I CB 0.257 38.291 38.000 0.057 0.000 1.383 296 I HN 0.402 nan 8.210 nan 0.000 0.562 297 R N 6.523 127.055 120.500 0.053 0.000 2.347 297 R HA 0.400 4.740 4.340 0.000 0.000 0.304 297 R C -0.407 175.901 176.300 0.012 0.000 1.072 297 R CA -0.258 55.860 56.100 0.030 0.000 0.980 297 R CB 0.669 30.981 30.300 0.020 0.000 0.986 297 R HN 0.569 nan 8.270 nan 0.000 0.448 298 V N -0.503 119.414 119.914 0.005 0.000 3.159 298 V HA 0.559 4.679 4.120 0.000 0.000 0.308 298 V C -0.538 175.556 176.094 0.000 0.000 1.190 298 V CA -1.325 60.978 62.300 0.004 0.000 1.037 298 V CB 2.284 34.119 31.823 0.021 0.000 1.060 298 V HN 0.814 nan 8.190 nan 0.000 0.437 299 N N 1.560 120.268 118.700 0.013 0.000 2.643 299 N HA 0.657 5.397 4.740 0.000 0.000 0.305 299 N C 0.926 176.461 175.510 0.041 0.000 1.283 299 N CA -0.206 52.855 53.050 0.018 0.000 0.946 299 N CB 0.802 39.301 38.487 0.020 0.000 1.149 299 N HN 1.052 nan 8.380 nan 0.000 0.600 300 A N -0.825 122.027 122.820 0.053 0.000 2.178 300 A HA -0.055 4.265 4.320 0.000 0.000 0.218 300 A C 1.714 179.378 177.584 0.134 0.000 1.157 300 A CA 0.861 52.952 52.037 0.091 0.000 0.689 300 A CB -0.654 18.394 19.000 0.080 0.000 0.787 300 A HN 0.622 nan 8.150 nan 0.000 0.465 301 R N -1.700 118.874 120.500 0.125 0.000 2.317 301 R HA 0.176 4.516 4.340 0.000 0.000 0.208 301 R C 0.107 176.549 176.300 0.236 0.000 0.914 301 R CA 0.205 56.406 56.100 0.169 0.000 1.060 301 R CB 0.149 30.546 30.300 0.162 0.000 1.015 301 R HN 0.335 nan 8.270 nan 0.000 0.498 302 M N -0.641 119.069 119.600 0.183 0.000 2.939 302 M HA -0.202 4.278 4.480 0.000 0.000 0.194 302 M C -0.853 175.584 176.300 0.229 0.000 0.617 302 M CA 1.058 56.475 55.300 0.196 0.000 0.734 302 M CB -2.376 30.355 32.600 0.219 0.000 2.637 302 M HN 0.191 nan 8.290 nan 0.000 0.316 303 E N 1.380 121.656 120.200 0.126 0.000 2.344 303 E HA 0.342 4.692 4.350 0.000 0.000 0.270 303 E C 1.190 177.725 176.600 -0.109 0.000 1.021 303 E CA 0.434 56.745 56.400 -0.147 0.000 0.887 303 E CB 0.894 30.489 29.700 -0.176 0.000 0.997 303 E HN 0.463 nan 8.360 nan 0.000 0.429 304 T N -0.704 113.755 114.554 -0.157 0.000 2.801 304 T HA 0.009 4.359 4.350 0.000 0.000 0.324 304 T C 1.381 176.032 174.700 -0.082 0.000 1.088 304 T CA -0.070 61.981 62.100 -0.081 0.000 0.975 304 T CB 0.621 69.449 68.868 -0.066 0.000 1.316 304 T HN 0.426 nan 8.240 nan 0.000 0.533 305 S N -1.331 114.338 115.700 -0.052 0.000 2.603 305 S HA 0.191 4.661 4.470 0.000 0.000 0.220 305 S C 0.360 174.929 174.600 -0.052 0.000 0.967 305 S CA -0.525 57.650 58.200 -0.042 0.000 0.920 305 S CB -0.453 62.734 63.200 -0.023 0.000 0.773 305 S HN 0.536 nan 8.310 nan 0.000 0.529 306 V N 3.287 123.158 119.914 -0.072 0.000 2.409 306 V HA 0.441 4.561 4.120 0.000 0.000 0.291 306 V C -2.611 173.413 176.094 -0.116 0.000 1.020 306 V CA -2.274 59.984 62.300 -0.071 0.000 0.848 306 V CB 1.383 33.176 31.823 -0.051 0.000 0.990 306 V HN 0.117 nan 8.190 nan 0.000 0.430 307 P HA 0.205 nan 4.420 nan 0.000 0.264 307 P C 1.028 178.254 177.300 -0.123 0.000 1.183 307 P CA 1.442 64.471 63.100 -0.118 0.000 0.763 307 P CB 0.622 32.286 31.700 -0.059 0.000 0.807 308 G N 1.197 109.882 108.800 -0.192 0.000 2.225 308 G HA2 -0.207 3.753 3.960 0.000 0.000 0.254 308 G HA3 -0.207 3.753 3.960 0.000 0.000 0.254 308 G C -0.035 174.803 174.900 -0.103 0.000 0.988 308 G CA -0.052 45.002 45.100 -0.075 0.000 0.625 308 G HN 0.540 nan 8.290 nan 0.000 0.527 309 V N 1.408 121.163 119.914 -0.265 0.000 2.384 309 V HA 0.711 4.831 4.120 0.000 0.000 0.287 309 V C -0.215 175.701 176.094 -0.298 0.000 1.020 309 V CA -0.973 61.242 62.300 -0.142 0.000 0.850 309 V CB 0.990 32.771 31.823 -0.071 0.000 0.987 309 V HN 0.262 nan 8.190 nan 0.000 0.436 310 Y N 2.254 122.559 120.300 0.009 0.000 2.567 310 Y HA 0.861 5.411 4.550 0.000 0.000 0.333 310 Y C 0.362 176.265 175.900 0.005 0.000 1.106 310 Y CA -0.976 57.130 58.100 0.010 0.000 1.157 310 Y CB 1.977 40.447 38.460 0.015 0.000 1.277 310 Y HN 0.682 nan 8.280 nan 0.000 0.490 311 A N 2.062 124.983 122.820 0.169 0.000 2.455 311 A HA 0.854 5.174 4.320 0.000 0.000 0.300 311 A C -1.151 176.482 177.584 0.080 0.000 1.040 311 A CA -0.590 51.503 52.037 0.093 0.000 0.697 311 A CB 0.915 19.951 19.000 0.060 0.000 1.265 311 A HN 0.758 nan 8.150 nan 0.000 0.407 312 I N -1.011 119.588 120.570 0.049 0.000 3.264 312 I HA 0.941 5.111 4.170 0.000 0.000 0.315 312 I C 0.570 176.688 176.117 0.002 0.000 1.154 312 I CA -0.406 60.906 61.300 0.021 0.000 0.962 312 I CB 1.803 39.813 38.000 0.015 0.000 1.265 312 I HN 1.874 nan 8.210 nan 0.000 0.463 313 G N 2.263 111.047 108.800 -0.027 0.000 2.569 313 G HA2 -0.259 3.701 3.960 0.000 0.000 0.259 313 G HA3 -0.259 3.701 3.960 0.000 0.000 0.259 313 G C 0.075 174.981 174.900 0.010 0.000 1.263 313 G CA 0.718 45.799 45.100 -0.032 0.000 0.928 313 G HN 0.864 nan 8.290 nan 0.000 0.572 314 D N 0.324 120.743 120.400 0.031 0.000 2.182 314 D HA 0.071 4.711 4.640 0.000 0.000 0.201 314 D C 2.673 179.081 176.300 0.181 0.000 0.986 314 D CA 2.182 56.245 54.000 0.106 0.000 0.847 314 D CB -0.606 40.237 40.800 0.071 0.000 0.942 314 D HN 0.913 nan 8.370 nan 0.000 0.467 315 A N 0.175 123.053 122.820 0.097 0.000 2.066 315 A HA 0.169 4.489 4.320 0.000 0.000 0.218 315 A C 2.148 179.843 177.584 0.185 0.000 1.157 315 A CA 1.592 53.679 52.037 0.084 0.000 0.670 315 A CB -0.163 18.853 19.000 0.026 0.000 0.804 315 A HN 0.236 nan 8.150 nan 0.000 0.453 316 A N -0.332 122.593 122.820 0.174 0.000 1.924 316 A HA 0.417 4.737 4.320 0.000 0.000 0.211 316 A C 1.045 178.695 177.584 0.110 0.000 1.198 316 A CA 0.951 53.069 52.037 0.135 0.000 0.657 316 A CB 0.129 19.152 19.000 0.037 0.000 0.852 316 A HN 0.708 nan 8.150 nan 0.000 0.454 317 R N -2.673 117.831 120.500 0.007 0.000 2.825 317 R HA 0.375 4.715 4.340 0.000 0.000 0.274 317 R C -3.706 172.404 176.300 -0.317 0.000 1.026 317 R CA -1.404 54.487 56.100 -0.349 0.000 0.867 317 R CB 0.164 30.293 30.300 -0.285 0.000 1.268 317 R HN -0.095 nan 8.270 nan 0.000 0.491 318 P HA 0.304 nan 4.420 nan 0.000 0.276 318 P C -2.376 174.809 177.300 -0.191 0.000 1.252 318 P CA -1.283 61.670 63.100 -0.245 0.000 0.802 318 P CB 0.304 31.845 31.700 -0.265 0.000 1.035 319 P HA 0.140 nan 4.420 nan 0.000 0.274 319 P C -0.610 176.655 177.300 -0.059 0.000 1.231 319 P CA 0.053 63.116 63.100 -0.062 0.000 0.790 319 P CB 0.613 32.303 31.700 -0.017 0.000 0.951 320 L N 2.734 123.952 121.223 -0.008 0.000 2.423 320 L HA 0.301 4.641 4.340 0.000 0.000 0.249 320 L C 0.237 177.099 176.870 -0.013 0.000 1.276 320 L CA -0.083 54.762 54.840 0.009 0.000 1.199 320 L CB -0.819 41.277 42.059 0.062 0.000 1.407 320 L HN 0.188 nan 8.230 nan 0.000 0.410 321 L N 0.195 121.367 121.223 -0.085 0.000 2.354 321 L HA 0.561 4.901 4.340 0.000 0.000 0.269 321 L C 1.191 177.939 176.870 -0.203 0.000 1.005 321 L CA -0.433 54.319 54.840 -0.146 0.000 0.819 321 L CB 1.980 43.852 42.059 -0.312 0.000 1.311 321 L HN 0.382 nan 8.230 nan 0.000 0.423 322 A N 1.161 123.921 122.820 -0.100 0.000 1.873 322 A HA -0.182 4.138 4.320 0.000 0.000 0.215 322 A C 2.018 179.535 177.584 -0.111 0.000 1.186 322 A CA 1.631 53.630 52.037 -0.064 0.000 0.616 322 A CB -0.790 18.233 19.000 0.037 0.000 0.823 322 A HN 0.945 nan 8.150 nan 0.000 0.442 323 H N -0.181 118.865 119.070 -0.040 0.000 2.456 323 H HA -0.090 4.466 4.556 0.000 0.000 0.296 323 H C 1.778 177.089 175.328 -0.028 0.000 1.079 323 H CA 1.510 57.521 56.048 -0.061 0.000 1.322 323 H CB -0.514 29.240 29.762 -0.013 0.000 1.388 323 H HN 0.638 nan 8.280 nan 0.000 0.538 324 K N 1.605 121.820 120.400 -0.309 0.000 2.062 324 K HA 0.016 4.336 4.320 0.000 0.000 0.205 324 K C 2.452 179.025 176.600 -0.044 0.000 1.051 324 K CA 0.990 57.234 56.287 -0.071 0.000 0.941 324 K CB -0.134 32.261 32.500 -0.176 0.000 0.719 324 K HN 0.207 nan 8.250 nan 0.000 0.440 325 A N 1.460 124.200 122.820 -0.134 0.000 1.933 325 A HA -0.139 4.181 4.320 0.000 0.000 0.218 325 A C 2.146 179.631 177.584 -0.166 0.000 1.175 325 A CA 1.677 53.639 52.037 -0.124 0.000 0.628 325 A CB -0.477 18.445 19.000 -0.130 0.000 0.814 325 A HN 0.377 nan 8.150 nan 0.000 0.444 326 M N -1.480 117.945 119.600 -0.293 0.000 2.086 326 M HA -0.142 4.338 4.480 0.000 0.000 0.261 326 M C 2.346 178.520 176.300 -0.210 0.000 1.067 326 M CA 1.981 56.946 55.300 -0.559 0.000 1.116 326 M CB -0.302 31.735 32.600 -0.938 0.000 1.348 326 M HN 0.351 nan 8.290 nan 0.000 0.407 327 R N 1.056 121.510 120.500 -0.076 0.000 2.096 327 R HA -0.115 4.225 4.340 0.000 0.000 0.235 327 R C 1.655 178.029 176.300 0.124 0.000 1.127 327 R CA 1.773 57.875 56.100 0.005 0.000 0.968 327 R CB -0.486 29.804 30.300 -0.015 0.000 0.861 327 R HN 0.451 nan 8.270 nan 0.000 0.440 328 E N -1.251 119.065 120.200 0.192 0.000 2.150 328 E HA -0.078 4.272 4.350 0.000 0.000 0.193 328 E C 1.814 178.458 176.600 0.074 0.000 0.985 328 E CA 1.048 57.558 56.400 0.184 0.000 0.814 328 E CB -0.206 29.538 29.700 0.074 0.000 0.752 328 E HN 0.602 nan 8.360 nan 0.000 0.466 329 G N 1.422 110.234 108.800 0.020 0.000 2.402 329 G HA2 -0.214 3.746 3.960 0.000 0.000 0.216 329 G HA3 -0.214 3.746 3.960 0.000 0.000 0.216 329 G C 1.595 176.499 174.900 0.008 0.000 1.162 329 G CA 0.333 45.436 45.100 0.004 0.000 0.777 329 G HN 0.076 nan 8.290 nan 0.000 0.539 330 L N 0.436 121.679 121.223 0.032 0.000 2.046 330 L HA -0.080 4.260 4.340 0.000 0.000 0.208 330 L C 2.816 179.685 176.870 -0.002 0.000 1.077 330 L CA 0.497 55.346 54.840 0.016 0.000 0.747 330 L CB -0.518 41.552 42.059 0.018 0.000 0.896 330 L HN 0.111 nan 8.230 nan 0.000 0.432 331 I N 0.656 121.245 120.570 0.032 0.000 2.142 331 I HA -0.241 3.929 4.170 0.000 0.000 0.240 331 I C 2.904 178.994 176.117 -0.046 0.000 1.078 331 I CA 1.727 63.054 61.300 0.045 0.000 1.343 331 I CB -1.620 36.469 38.000 0.149 0.000 1.046 331 I HN 0.166 nan 8.210 nan 0.000 0.405 332 A N 0.806 123.570 122.820 -0.093 0.000 1.933 332 A HA -0.097 4.223 4.320 0.000 0.000 0.218 332 A C 2.554 179.868 177.584 -0.449 0.000 1.175 332 A CA 2.033 53.862 52.037 -0.346 0.000 0.628 332 A CB -0.767 18.098 19.000 -0.225 0.000 0.814 332 A HN 0.429 nan 8.150 nan 0.000 0.444 333 A N -0.225 122.463 122.820 -0.220 0.000 1.898 333 A HA -0.135 4.185 4.320 0.000 0.000 0.216 333 A C 1.898 179.398 177.584 -0.140 0.000 1.181 333 A CA 1.565 53.502 52.037 -0.166 0.000 0.620 333 A CB -0.500 18.450 19.000 -0.084 0.000 0.819 333 A HN 0.617 nan 8.150 nan 0.000 0.442 334 E N -0.016 120.123 120.200 -0.102 0.000 2.110 334 E HA -0.167 4.184 4.350 0.000 0.000 0.193 334 E C 1.594 178.157 176.600 -0.062 0.000 0.988 334 E CA 1.173 57.538 56.400 -0.059 0.000 0.804 334 E CB -0.137 29.548 29.700 -0.025 0.000 0.745 334 E HN 0.528 nan 8.360 nan 0.000 0.458 335 N N 0.376 119.009 118.700 -0.112 0.000 2.300 335 N HA -0.037 4.703 4.740 0.000 0.000 0.179 335 N C 1.556 177.036 175.510 -0.049 0.000 1.016 335 N CA 1.011 54.030 53.050 -0.051 0.000 0.876 335 N CB -0.123 38.377 38.487 0.021 0.000 0.979 335 N HN 0.098 nan 8.380 nan 0.000 0.432 336 A N 0.606 123.284 122.820 -0.236 0.000 2.015 336 A HA 0.143 4.463 4.320 0.000 0.000 0.219 336 A C 2.012 179.591 177.584 -0.007 0.000 1.163 336 A CA 1.440 53.422 52.037 -0.093 0.000 0.646 336 A CB -0.349 18.539 19.000 -0.186 0.000 0.806 336 A HN 0.264 nan 8.150 nan 0.000 0.448 337 A N -2.025 120.776 122.820 -0.032 0.000 2.251 337 A HA 0.435 4.755 4.320 0.000 0.000 0.209 337 A C 1.718 179.310 177.584 0.013 0.000 1.187 337 A CA 1.152 53.187 52.037 -0.004 0.000 0.823 337 A CB -0.707 18.284 19.000 -0.015 0.000 0.846 337 A HN 1.735 nan 8.150 nan 0.000 0.486 338 G N -0.671 108.145 108.800 0.026 0.000 2.213 338 G HA2 -0.234 3.726 3.960 0.000 0.000 0.226 338 G HA3 -0.234 3.726 3.960 0.000 0.000 0.226 338 G C 0.529 175.448 174.900 0.032 0.000 0.992 338 G CA 0.373 45.494 45.100 0.036 0.000 0.632 338 G HN 0.542 nan 8.290 nan 0.000 0.511 339 K N 0.152 120.565 120.400 0.022 0.000 2.284 339 K HA 0.434 4.754 4.320 0.000 0.000 0.243 339 K C -0.524 176.097 176.600 0.034 0.000 1.075 339 K CA 0.335 56.636 56.287 0.022 0.000 0.868 339 K CB 0.225 32.733 32.500 0.013 0.000 1.157 339 K HN 0.112 nan 8.250 nan 0.000 0.512 340 D N 0.212 120.632 120.400 0.034 0.000 2.400 340 D HA 0.182 4.822 4.640 0.000 0.000 0.272 340 D C -1.458 174.868 176.300 0.043 0.000 1.220 340 D CA -0.118 53.908 54.000 0.043 0.000 0.897 340 D CB 0.541 41.363 40.800 0.036 0.000 1.134 340 D HN 0.259 nan 8.370 nan 0.000 0.507 341 S N 0.868 116.600 115.700 0.054 0.000 2.578 341 S HA 0.965 5.435 4.470 0.000 0.000 0.301 341 S C -0.647 174.005 174.600 0.086 0.000 1.091 341 S CA -0.711 57.527 58.200 0.064 0.000 1.032 341 S CB 1.805 65.043 63.200 0.062 0.000 1.064 341 S HN 0.533 nan 8.310 nan 0.000 0.508 342 A N 1.356 124.228 122.820 0.086 0.000 2.549 342 A HA 0.726 5.046 4.320 0.000 0.000 0.297 342 A C -1.568 176.086 177.584 0.116 0.000 1.061 342 A CA -0.627 51.471 52.037 0.103 0.000 0.690 342 A CB 0.825 19.855 19.000 0.050 0.000 1.287 342 A HN 0.662 nan 8.150 nan 0.000 0.402 343 F N 3.083 123.060 119.950 0.046 0.000 2.421 343 F HA 0.467 4.994 4.527 0.000 0.000 0.358 343 F C 0.143 175.870 175.800 -0.121 0.000 1.115 343 F CA -0.451 57.591 58.000 0.069 0.000 1.160 343 F CB 1.058 40.130 39.000 0.121 0.000 1.123 343 F HN 0.570 nan 8.300 nan 0.000 0.508 344 D N 3.749 123.879 120.400 -0.450 0.000 2.914 344 D HA 0.064 4.704 4.640 0.000 0.000 0.349 344 D C -0.971 175.011 176.300 -0.530 0.000 1.540 344 D CA -0.137 53.671 54.000 -0.321 0.000 0.778 344 D CB -1.077 39.526 40.800 -0.328 0.000 1.213 344 D HN 0.313 nan 8.370 nan 0.000 0.451 348 V N 3.822 123.860 119.914 0.205 0.000 2.350 348 V HA 0.439 4.559 4.120 0.000 0.000 0.285 348 V C -1.884 174.333 176.094 0.206 0.000 1.014 348 V CA -1.202 61.245 62.300 0.245 0.000 0.831 348 V CB 1.428 33.406 31.823 0.259 0.000 1.000 348 V HN 0.536 nan 8.190 nan 0.000 0.433 349 P HA 0.402 nan 4.420 nan 0.000 0.276 349 P C -0.629 176.830 177.300 0.266 0.000 1.252 349 P CA -0.238 62.938 63.100 0.126 0.000 0.802 349 P CB 1.497 33.190 31.700 -0.012 0.000 1.035 350 S N -0.264 115.563 115.700 0.212 0.000 2.536 350 S HA 0.694 5.164 4.470 0.000 0.000 0.287 350 S C -0.753 174.003 174.600 0.260 0.000 1.101 350 S CA -0.681 57.702 58.200 0.305 0.000 0.950 350 S CB 1.289 64.705 63.200 0.360 0.000 1.056 350 S HN 0.240 nan 8.310 nan 0.000 0.481 351 V N 1.685 121.746 119.914 0.245 0.000 2.841 351 V HA 0.641 4.761 4.120 0.000 0.000 0.310 351 V C -0.915 175.274 176.094 0.159 0.000 1.090 351 V CA -0.750 61.608 62.300 0.098 0.000 0.930 351 V CB 2.093 33.778 31.823 -0.231 0.000 1.014 351 V HN 0.878 nan 8.190 nan 0.000 0.425 352 V N 3.639 123.631 119.914 0.130 0.000 2.409 352 V HA 0.347 4.467 4.120 0.000 0.000 0.291 352 V C -0.621 175.497 176.094 0.038 0.000 1.020 352 V CA -0.453 61.958 62.300 0.184 0.000 0.848 352 V CB 1.458 33.410 31.823 0.214 0.000 0.990 352 V HN 0.857 nan 8.190 nan 0.000 0.430 353 Y N 2.312 122.690 120.300 0.129 0.000 2.547 353 Y HA 0.126 4.676 4.550 0.000 0.000 0.325 353 Y C 1.759 177.718 175.900 0.099 0.000 1.165 353 Y CA -0.456 57.709 58.100 0.108 0.000 1.300 353 Y CB -0.633 37.885 38.460 0.095 0.000 1.126 353 Y HN 0.746 nan 8.280 nan 0.000 0.513 354 T N -2.809 111.852 114.554 0.179 0.000 2.726 354 T HA 0.346 4.696 4.350 0.000 0.000 0.294 354 T C 0.348 175.107 174.700 0.099 0.000 1.013 354 T CA -0.795 61.381 62.100 0.127 0.000 0.996 354 T CB 1.155 70.083 68.868 0.101 0.000 1.016 354 T HN 0.084 nan 8.240 nan 0.000 0.529 355 S N 2.927 118.663 115.700 0.060 0.000 2.640 355 S HA 0.451 4.921 4.470 0.000 0.000 0.320 355 S C -2.404 172.215 174.600 0.031 0.000 1.097 355 S CA -1.005 57.224 58.200 0.047 0.000 1.092 355 S CB 1.167 64.386 63.200 0.032 0.000 0.988 355 S HN 0.689 nan 8.310 nan 0.000 0.470 356 P HA 0.192 nan 4.420 nan 0.000 0.272 356 P C -0.447 176.904 177.300 0.085 0.000 1.223 356 P CA -0.361 62.780 63.100 0.069 0.000 0.784 356 P CB 0.818 32.563 31.700 0.075 0.000 0.923 357 E N 0.370 120.610 120.200 0.065 0.000 2.342 357 E HA 0.278 4.628 4.350 0.000 0.000 0.257 357 E C -0.969 175.703 176.600 0.120 0.000 1.150 357 E CA -0.189 56.244 56.400 0.055 0.000 0.926 357 E CB 0.773 30.443 29.700 -0.049 0.000 1.074 357 E HN 0.482 nan 8.360 nan 0.000 0.449 358 W N 0.161 121.426 121.300 -0.059 0.000 2.839 358 W HA 0.556 5.216 4.660 0.000 0.000 0.334 358 W C -1.650 174.844 176.519 -0.042 0.000 1.064 358 W CA -0.313 57.022 57.345 -0.017 0.000 1.236 358 W CB 1.524 30.995 29.460 0.019 0.000 1.405 358 W HN 0.522 nan 8.180 nan 0.000 0.478 359 A N 3.463 125.821 122.820 -0.770 0.000 2.515 359 A HA 0.932 5.252 4.320 0.000 0.000 0.298 359 A C -0.872 176.031 177.584 -1.135 0.000 1.059 359 A CA -0.398 51.242 52.037 -0.663 0.000 0.698 359 A CB 1.481 20.256 19.000 -0.376 0.000 1.289 359 A HN 1.186 nan 8.150 nan 0.000 0.404 360 G N -0.812 107.565 108.800 -0.705 0.000 2.718 360 G HA2 0.719 4.679 3.960 0.000 0.000 0.295 360 G HA3 0.719 4.679 3.960 0.000 0.000 0.295 360 G C -1.863 172.843 174.900 -0.323 0.000 1.421 360 G CA -0.270 44.471 45.100 -0.597 0.000 0.902 360 G HN 1.855 nan 8.290 nan 0.000 0.501 361 V N 0.622 120.219 119.914 -0.528 0.000 3.000 361 V HA 0.865 4.985 4.120 0.000 0.000 0.300 361 V C 0.507 176.424 176.094 -0.295 0.000 1.251 361 V CA 1.389 63.536 62.300 -0.255 0.000 0.972 361 V CB 1.475 33.188 31.823 -0.183 0.000 1.065 361 V HN 2.793 nan 8.190 nan 0.000 0.431 362 G N 4.644 113.395 108.800 -0.082 0.000 2.545 362 G HA2 -0.098 3.862 3.960 0.000 0.000 0.216 362 G HA3 -0.098 3.862 3.960 0.000 0.000 0.216 362 G C -0.955 174.011 174.900 0.110 0.000 1.314 362 G CA -0.245 44.837 45.100 -0.029 0.000 0.906 362 G HN 1.289 nan 8.290 nan 0.000 0.563 363 L N 1.513 122.813 121.223 0.129 0.000 2.334 363 L HA 0.558 4.898 4.340 0.000 0.000 0.277 363 L C 1.626 178.724 176.870 0.379 0.000 1.075 363 L CA -0.263 54.705 54.840 0.213 0.000 0.804 363 L CB 1.389 43.513 42.059 0.108 0.000 1.174 363 L HN 1.010 nan 8.230 nan 0.000 0.438 364 T N -2.368 112.366 114.554 0.300 0.000 2.754 364 T HA 0.080 4.430 4.350 0.000 0.000 0.286 364 T C 0.914 175.662 174.700 0.078 0.000 0.997 364 T CA -0.524 61.623 62.100 0.078 0.000 0.982 364 T CB 1.233 70.045 68.868 -0.093 0.000 1.027 364 T HN 0.709 nan 8.240 nan 0.000 0.529 365 E N -0.097 120.107 120.200 0.007 0.000 2.058 365 E HA -0.216 4.134 4.350 0.000 0.000 0.194 365 E C 2.108 178.736 176.600 0.047 0.000 0.997 365 E CA 1.213 57.638 56.400 0.041 0.000 0.801 365 E CB -0.048 29.660 29.700 0.014 0.000 0.746 365 E HN 0.806 nan 8.360 nan 0.000 0.450 366 E N 0.999 121.212 120.200 0.021 0.000 2.058 366 E HA -0.253 4.097 4.350 0.000 0.000 0.194 366 E C 1.731 178.366 176.600 0.058 0.000 0.997 366 E CA 1.529 57.948 56.400 0.031 0.000 0.801 366 E CB -0.039 29.668 29.700 0.011 0.000 0.746 366 E HN 0.350 nan 8.360 nan 0.000 0.450 367 E N 0.308 120.550 120.200 0.070 0.000 2.110 367 E HA -0.155 4.195 4.350 0.000 0.000 0.193 367 E C 2.095 178.775 176.600 0.134 0.000 0.988 367 E CA 1.071 57.528 56.400 0.095 0.000 0.804 367 E CB -0.185 29.578 29.700 0.105 0.000 0.745 367 E HN 0.369 nan 8.360 nan 0.000 0.458 368 A N 1.633 124.540 122.820 0.144 0.000 1.902 368 A HA -0.220 4.100 4.320 0.000 0.000 0.217 368 A C 1.949 179.680 177.584 0.245 0.000 1.181 368 A CA 1.490 53.656 52.037 0.215 0.000 0.623 368 A CB -0.252 18.816 19.000 0.113 0.000 0.818 368 A HN 0.045 nan 8.150 nan 0.000 0.443 369 K N -0.867 119.622 120.400 0.148 0.000 2.057 369 K HA -0.054 4.266 4.320 0.000 0.000 0.206 369 K C 2.325 178.980 176.600 0.091 0.000 1.050 369 K CA 1.152 57.507 56.287 0.115 0.000 0.935 369 K CB -0.159 32.386 32.500 0.074 0.000 0.715 369 K HN 0.304 nan 8.250 nan 0.000 0.439 370 R N 0.402 120.952 120.500 0.083 0.000 2.152 370 R HA -0.040 4.300 4.340 0.000 0.000 0.232 370 R C 1.780 178.113 176.300 0.054 0.000 1.117 370 R CA 1.132 57.268 56.100 0.059 0.000 0.981 370 R CB -0.064 30.268 30.300 0.054 0.000 0.870 370 R HN 0.152 nan 8.270 nan 0.000 0.451 371 A N -0.594 122.281 122.820 0.092 0.000 2.238 371 A HA 0.189 4.509 4.320 0.000 0.000 0.208 371 A C 1.188 178.727 177.584 -0.076 0.000 1.177 371 A CA 0.823 52.892 52.037 0.053 0.000 0.804 371 A CB 0.064 19.167 19.000 0.172 0.000 0.823 371 A HN 0.468 nan 8.150 nan 0.000 0.482 372 G N -2.334 106.448 108.800 -0.031 0.000 2.157 372 G HA2 -0.279 3.681 3.960 0.000 0.000 0.248 372 G HA3 -0.279 3.681 3.960 0.000 0.000 0.248 372 G C -0.037 174.795 174.900 -0.114 0.000 0.979 372 G CA 0.201 45.246 45.100 -0.091 0.000 0.650 372 G HN 0.445 nan 8.290 nan 0.000 0.529 373 Y N 0.533 120.854 120.300 0.036 0.000 2.304 373 Y HA 0.516 5.066 4.550 0.000 0.000 0.327 373 Y C 1.019 176.945 175.900 0.043 0.000 1.209 373 Y CA -0.441 57.685 58.100 0.043 0.000 1.299 373 Y CB 0.811 39.304 38.460 0.055 0.000 1.249 373 Y HN -0.165 nan 8.280 nan 0.000 0.519 374 K N 3.044 123.576 120.400 0.220 0.000 2.150 374 K HA 0.210 4.530 4.320 0.000 0.000 0.261 374 K C -0.848 175.837 176.600 0.140 0.000 1.127 374 K CA -0.240 56.127 56.287 0.133 0.000 0.989 374 K CB -0.101 32.457 32.500 0.097 0.000 1.475 374 K HN 0.377 nan 8.250 nan 0.000 0.391 375 V N 2.505 122.498 119.914 0.132 0.000 2.673 375 V HA 0.043 4.163 4.120 0.000 0.000 0.303 375 V C 0.665 176.797 176.094 0.063 0.000 1.046 375 V CA 0.186 62.554 62.300 0.113 0.000 1.126 375 V CB 0.365 32.249 31.823 0.103 0.000 0.934 375 V HN 0.509 nan 8.190 nan 0.000 0.487 376 K N 3.478 123.926 120.400 0.081 0.000 2.464 376 K HA 0.761 5.081 4.320 0.000 0.000 0.253 376 K C -1.267 175.385 176.600 0.086 0.000 0.933 376 K CA -0.657 55.587 56.287 -0.071 0.000 0.801 376 K CB 2.327 34.600 32.500 -0.378 0.000 1.271 376 K HN 0.594 nan 8.250 nan 0.000 0.430 377 V N -0.822 119.094 119.914 0.004 0.000 3.001 377 V HA 0.937 5.057 4.120 0.000 0.000 0.314 377 V C -0.377 175.803 176.094 0.144 0.000 1.099 377 V CA -0.671 61.724 62.300 0.158 0.000 0.989 377 V CB 1.737 33.622 31.823 0.104 0.000 1.040 377 V HN 0.812 nan 8.190 nan 0.000 0.434 378 G N 1.676 110.622 108.800 0.242 0.000 2.590 378 G HA2 0.725 4.685 3.960 0.000 0.000 0.310 378 G HA3 0.725 4.685 3.960 0.000 0.000 0.310 378 G C -1.203 173.789 174.900 0.153 0.000 1.347 378 G CA -0.933 44.284 45.100 0.195 0.000 0.963 378 G HN 0.830 nan 8.290 nan 0.000 0.494 379 K N 0.713 121.195 120.400 0.138 0.000 2.422 379 K HA 0.595 4.915 4.320 0.000 0.000 0.251 379 K C -1.969 174.747 176.600 0.194 0.000 0.933 379 K CA -0.782 55.587 56.287 0.137 0.000 0.798 379 K CB 3.014 35.564 32.500 0.083 0.000 1.238 379 K HN 0.385 nan 8.250 nan 0.000 0.428 380 F N 4.266 124.235 119.950 0.033 0.000 2.585 380 F HA 0.368 4.895 4.527 -0.000 0.000 0.319 380 F C -2.636 173.180 175.800 0.027 0.000 1.165 380 F CA -1.994 56.024 58.000 0.031 0.000 0.949 380 F CB 1.790 40.805 39.000 0.024 0.000 1.218 380 F HN 0.308 nan 8.300 nan 0.000 0.453 381 P HA 0.222 nan 4.420 nan 0.000 0.284 381 P C 0.461 177.521 177.300 -0.398 0.000 1.253 381 P CA -0.288 62.598 63.100 -0.356 0.000 0.800 381 P CB 2.104 33.630 31.700 -0.291 0.000 0.961 382 L N 2.198 123.354 121.223 -0.112 0.000 2.362 382 L HA -0.120 4.220 4.340 0.000 0.000 0.219 382 L C 2.425 179.269 176.870 -0.043 0.000 1.134 382 L CA 1.145 55.979 54.840 -0.011 0.000 0.807 382 L CB -0.641 41.440 42.059 0.036 0.000 0.927 382 L HN 0.424 nan 8.230 nan 0.000 0.447 383 A N -0.026 122.737 122.820 -0.095 0.000 2.125 383 A HA -0.051 4.269 4.320 0.000 0.000 0.219 383 A C 2.171 179.708 177.584 -0.078 0.000 1.156 383 A CA 1.511 53.507 52.037 -0.068 0.000 0.671 383 A CB -0.329 18.629 19.000 -0.069 0.000 0.794 383 A HN 0.384 nan 8.150 nan 0.000 0.459 384 A N -0.850 121.873 122.820 -0.161 0.000 2.387 384 A HA 0.423 4.743 4.320 0.000 0.000 0.234 384 A C 1.070 178.704 177.584 0.082 0.000 1.253 384 A CA 0.603 52.588 52.037 -0.088 0.000 0.894 384 A CB -0.273 18.585 19.000 -0.236 0.000 0.963 384 A HN 0.419 nan 8.150 nan 0.000 0.508 385 S N -0.109 115.651 115.700 0.101 0.000 2.430 385 S HA 0.436 4.906 4.470 0.000 0.000 0.289 385 S C 1.461 176.082 174.600 0.034 0.000 1.143 385 S CA 0.048 58.333 58.200 0.141 0.000 1.067 385 S CB 0.881 64.192 63.200 0.186 0.000 0.964 385 S HN 0.483 nan 8.310 nan 0.000 0.485 386 G N 4.897 113.690 108.800 -0.012 0.000 2.440 386 G HA2 -0.249 3.711 3.960 0.000 0.000 0.218 386 G HA3 -0.249 3.711 3.960 0.000 0.000 0.218 386 G C 1.514 176.389 174.900 -0.042 0.000 1.154 386 G CA 0.819 45.904 45.100 -0.025 0.000 0.767 386 G HN 0.662 nan 8.290 nan 0.000 0.552 387 R N 1.290 121.751 120.500 -0.065 0.000 2.073 387 R HA 0.088 4.428 4.340 0.000 0.000 0.234 387 R C 2.799 179.090 176.300 -0.016 0.000 1.134 387 R CA 1.848 57.910 56.100 -0.063 0.000 0.952 387 R CB -1.108 29.151 30.300 -0.069 0.000 0.850 387 R HN 0.242 nan 8.270 nan 0.000 0.433 388 A N 0.418 123.244 122.820 0.012 0.000 1.940 388 A HA -0.158 4.162 4.320 0.000 0.000 0.219 388 A C 2.086 179.692 177.584 0.036 0.000 1.176 388 A CA 1.632 53.687 52.037 0.031 0.000 0.631 388 A CB -0.719 18.308 19.000 0.045 0.000 0.814 388 A HN 0.352 nan 8.150 nan 0.000 0.446 389 L N 0.376 121.614 121.223 0.026 0.000 2.056 389 L HA -0.106 4.234 4.340 0.000 0.000 0.207 389 L C 2.834 179.723 176.870 0.031 0.000 1.078 389 L CA 2.745 57.604 54.840 0.032 0.000 0.749 389 L CB -0.948 41.124 42.059 0.022 0.000 0.901 389 L HN 0.606 nan 8.230 nan 0.000 0.433 390 T N -3.327 111.230 114.554 0.006 0.000 2.929 390 T HA -0.157 4.193 4.350 0.000 0.000 0.271 390 T C 1.695 176.396 174.700 0.002 0.000 1.085 390 T CA 1.248 63.341 62.100 -0.012 0.000 1.125 390 T CB -0.563 68.280 68.868 -0.041 0.000 0.874 390 T HN 0.361 nan 8.240 nan 0.000 0.494 391 L N 0.533 121.776 121.223 0.033 0.000 2.592 391 L HA 0.421 4.761 4.340 0.000 0.000 0.227 391 L C 1.858 178.833 176.870 0.176 0.000 1.127 391 L CA 0.152 55.033 54.840 0.068 0.000 0.884 391 L CB -0.725 41.356 42.059 0.037 0.000 1.065 391 L HN 0.675 nan 8.230 nan 0.000 0.457 392 G N 0.095 108.992 108.800 0.162 0.000 2.936 392 G HA2 -0.230 3.730 3.960 0.000 0.000 0.237 392 G HA3 -0.230 3.730 3.960 0.000 0.000 0.237 392 G C 0.392 175.379 174.900 0.146 0.000 1.403 392 G CA -0.479 44.746 45.100 0.207 0.000 1.011 392 G HN 0.399 nan 8.290 nan 0.000 0.568 393 G N 0.694 109.591 108.800 0.162 0.000 2.321 393 G HA2 0.565 4.525 3.960 0.000 0.000 0.237 393 G HA3 0.565 4.525 3.960 0.000 0.000 0.237 393 G C 0.341 175.296 174.900 0.092 0.000 1.282 393 G CA 1.086 46.256 45.100 0.117 0.000 0.886 393 G HN 2.030 nan 8.290 nan 0.000 0.528 394 A N 3.017 125.877 122.820 0.065 0.000 3.105 394 A HA 0.552 4.872 4.320 0.000 0.000 0.336 394 A C 0.124 177.730 177.584 0.036 0.000 1.042 394 A CA -0.613 51.453 52.037 0.048 0.000 0.851 394 A CB 0.379 19.400 19.000 0.035 0.000 1.068 394 A HN 0.697 nan 8.150 nan 0.000 0.477 395 E N 1.149 121.377 120.200 0.045 0.000 2.191 395 E HA 0.747 5.097 4.350 0.000 0.000 0.263 395 E C -0.111 176.515 176.600 0.042 0.000 0.881 395 E CA -0.215 56.209 56.400 0.038 0.000 0.757 395 E CB 1.246 30.974 29.700 0.047 0.000 1.147 395 E HN 1.106 nan 8.360 nan 0.000 0.414 396 G N 1.785 110.605 108.800 0.032 0.000 2.343 396 G HA2 0.418 4.378 3.960 0.000 0.000 0.289 396 G HA3 0.418 4.378 3.960 0.000 0.000 0.289 396 G C -1.213 173.705 174.900 0.030 0.000 1.295 396 G CA -0.303 44.822 45.100 0.042 0.000 0.869 396 G HN 0.943 nan 8.290 nan 0.000 0.522 397 M N -1.361 118.267 119.600 0.046 0.000 2.755 397 M HA 0.692 5.172 4.480 0.000 0.000 0.276 397 M C -2.144 174.198 176.300 0.070 0.000 1.129 397 M CA -0.907 54.425 55.300 0.053 0.000 0.832 397 M CB 1.739 34.364 32.600 0.041 0.000 1.700 397 M HN 0.854 nan 8.290 nan 0.000 0.518 398 V N 2.465 122.445 119.914 0.109 0.000 2.495 398 V HA 0.636 4.756 4.120 0.000 0.000 0.298 398 V C -0.857 175.301 176.094 0.107 0.000 1.031 398 V CA -0.498 61.852 62.300 0.084 0.000 0.871 398 V CB 1.985 33.858 31.823 0.084 0.000 0.988 398 V HN 0.812 nan 8.190 nan 0.000 0.432 399 K N 4.286 124.748 120.400 0.103 0.000 2.463 399 K HA 0.717 5.037 4.320 0.000 0.000 0.255 399 K C -1.077 175.607 176.600 0.140 0.000 0.942 399 K CA -0.550 55.822 56.287 0.142 0.000 0.814 399 K CB 1.959 34.567 32.500 0.180 0.000 1.122 399 K HN 0.597 nan 8.250 nan 0.000 0.425 400 V N 1.230 121.210 119.914 0.111 0.000 2.483 400 V HA 0.658 4.778 4.120 0.000 0.000 0.295 400 V C -0.615 175.552 176.094 0.121 0.000 1.035 400 V CA -0.756 61.577 62.300 0.056 0.000 0.896 400 V CB 1.568 33.369 31.823 -0.037 0.000 0.986 400 V HN 0.403 nan 8.190 nan 0.000 0.447 401 V N 4.354 124.324 119.914 0.094 0.000 2.448 401 V HA 0.928 5.048 4.120 0.000 0.000 0.295 401 V C 0.745 176.860 176.094 0.036 0.000 1.025 401 V CA 0.507 62.885 62.300 0.130 0.000 0.859 401 V CB 1.004 32.931 31.823 0.174 0.000 0.988 401 V HN 1.347 nan 8.190 nan 0.000 0.431 402 G N 2.121 111.008 108.800 0.145 0.000 2.733 402 G HA2 0.528 4.488 3.960 0.000 0.000 0.288 402 G HA3 0.528 4.488 3.960 0.000 0.000 0.288 402 G C -1.806 173.193 174.900 0.165 0.000 1.373 402 G CA -0.430 44.698 45.100 0.046 0.000 0.895 402 G HN 0.511 nan 8.290 nan 0.000 0.479 403 D N -0.333 120.127 120.400 0.099 0.000 2.359 403 D HA 0.140 4.780 4.640 0.000 0.000 0.230 403 D C 1.006 177.456 176.300 0.250 0.000 1.118 403 D CA -0.359 53.737 54.000 0.161 0.000 0.844 403 D CB 1.835 42.719 40.800 0.139 0.000 1.059 403 D HN 0.538 nan 8.370 nan 0.000 0.493 404 E N 2.906 123.242 120.200 0.226 0.000 2.153 404 E HA -0.183 4.167 4.350 0.000 0.000 0.194 404 E C 0.906 177.602 176.600 0.160 0.000 0.988 404 E CA 1.041 57.551 56.400 0.183 0.000 0.811 404 E CB 0.390 30.120 29.700 0.049 0.000 0.746 404 E HN 0.585 nan 8.360 nan 0.000 0.466 405 E N -0.571 119.713 120.200 0.141 0.000 2.072 405 E HA -0.133 4.217 4.350 0.000 0.000 0.191 405 E C 2.017 178.688 176.600 0.118 0.000 0.985 405 E CA 1.702 58.170 56.400 0.114 0.000 0.801 405 E CB 0.048 29.809 29.700 0.102 0.000 0.750 405 E HN 0.364 nan 8.360 nan 0.000 0.452 406 T N -2.657 111.978 114.554 0.134 0.000 3.040 406 T HA 0.074 4.424 4.350 0.000 0.000 0.250 406 T C 0.589 175.354 174.700 0.107 0.000 1.058 406 T CA 0.521 62.688 62.100 0.111 0.000 0.988 406 T CB 0.335 69.269 68.868 0.109 0.000 0.993 406 T HN 0.059 nan 8.240 nan 0.000 0.519 407 D N -0.635 119.854 120.400 0.149 0.000 3.079 407 D HA -0.153 4.487 4.640 0.000 0.000 0.214 407 D C -0.304 175.995 176.300 -0.002 0.000 1.145 407 D CA 0.448 54.535 54.000 0.145 0.000 0.958 407 D CB -1.717 39.190 40.800 0.179 0.000 1.117 407 D HN 0.523 nan 8.370 nan 0.000 0.416 408 L N 0.669 121.893 121.223 0.001 0.000 2.410 408 L HA 0.398 4.738 4.340 0.000 0.000 0.273 408 L C -0.078 176.710 176.870 -0.137 0.000 1.152 408 L CA -0.328 54.480 54.840 -0.055 0.000 0.855 408 L CB 0.657 42.706 42.059 -0.018 0.000 1.129 408 L HN 0.223 nan 8.230 nan 0.000 0.463 409 L N 5.540 126.666 121.223 -0.162 0.000 2.410 409 L HA 0.166 4.506 4.340 0.000 0.000 0.273 409 L C 0.335 177.105 176.870 -0.167 0.000 1.152 409 L CA 0.760 55.483 54.840 -0.195 0.000 0.855 409 L CB 0.500 42.454 42.059 -0.176 0.000 1.129 409 L HN 0.774 nan 8.230 nan 0.000 0.463 410 L N 4.162 125.283 121.223 -0.170 0.000 2.685 410 L HA 0.521 4.861 4.340 0.000 0.000 0.235 410 L C 0.782 177.591 176.870 -0.102 0.000 1.070 410 L CA 0.276 55.012 54.840 -0.174 0.000 0.888 410 L CB 0.287 42.187 42.059 -0.265 0.000 1.203 410 L HN 0.795 nan 8.230 nan 0.000 0.499 411 G N -0.402 108.344 108.800 -0.091 0.000 2.579 411 G HA2 0.532 4.492 3.960 0.000 0.000 0.292 411 G HA3 0.532 4.492 3.960 0.000 0.000 0.292 411 G C -2.026 172.731 174.900 -0.239 0.000 1.484 411 G CA -0.344 44.670 45.100 -0.142 0.000 0.813 411 G HN -0.293 nan 8.290 nan 0.000 0.515 412 V N 0.333 119.886 119.914 -0.602 0.000 2.760 412 V HA 0.764 4.884 4.120 0.000 0.000 0.309 412 V C -1.312 174.197 176.094 -0.976 0.000 1.077 412 V CA -0.690 61.308 62.300 -0.502 0.000 0.910 412 V CB 1.740 33.369 31.823 -0.324 0.000 1.008 412 V HN 0.660 nan 8.190 nan 0.000 0.424 413 F N 4.227 124.085 119.950 -0.152 0.000 2.556 413 F HA 0.759 5.286 4.527 -0.000 0.000 0.314 413 F C -0.212 175.414 175.800 -0.290 0.000 1.106 413 F CA -0.601 57.230 58.000 -0.281 0.000 0.911 413 F CB 1.948 40.870 39.000 -0.130 0.000 1.190 413 F HN 0.194 nan 8.300 nan 0.000 0.448 414 I N 3.119 123.474 120.570 -0.359 0.000 2.619 414 I HA 0.596 4.766 4.170 0.000 0.000 0.292 414 I C -1.468 174.468 176.117 -0.302 0.000 1.100 414 I CA -1.155 59.993 61.300 -0.253 0.000 1.043 414 I CB 2.432 40.297 38.000 -0.225 0.000 1.239 414 I HN 0.337 nan 8.210 nan 0.000 0.420 415 V N 4.953 124.814 119.914 -0.089 0.000 2.577 415 V HA 1.009 5.129 4.120 0.000 0.000 0.303 415 V C -0.264 175.848 176.094 0.030 0.000 1.042 415 V CA 0.374 62.685 62.300 0.017 0.000 0.872 415 V CB 1.372 33.288 31.823 0.155 0.000 0.998 415 V HN 1.068 nan 8.190 nan 0.000 0.423 416 G N 6.439 115.259 108.800 0.033 0.000 2.368 416 G HA2 0.240 4.200 3.960 0.000 0.000 0.302 416 G HA3 0.240 4.200 3.960 0.000 0.000 0.302 416 G C -3.467 171.446 174.900 0.021 0.000 1.329 416 G CA -0.343 44.777 45.100 0.034 0.000 0.935 416 G HN 0.689 nan 8.290 nan 0.000 0.590 417 P HA 0.168 nan 4.420 nan 0.000 0.266 417 P C -0.093 177.208 177.300 0.001 0.000 1.195 417 P CA 0.790 63.903 63.100 0.021 0.000 0.768 417 P CB 1.003 32.718 31.700 0.025 0.000 0.838 418 Q N 0.179 119.977 119.800 -0.003 0.000 2.452 418 Q HA -0.283 4.057 4.340 0.000 0.000 0.248 418 Q C 1.387 177.353 176.000 -0.057 0.000 0.874 418 Q CA 1.415 57.206 55.803 -0.020 0.000 1.208 418 Q CB -2.772 25.960 28.738 -0.009 0.000 1.569 418 Q HN 0.711 nan 8.270 nan 0.000 0.579 419 A N 0.215 122.989 122.820 -0.077 0.000 1.917 419 A HA -0.080 4.240 4.320 0.000 0.000 0.219 419 A C 2.221 179.705 177.584 -0.166 0.000 1.182 419 A CA 2.332 54.294 52.037 -0.125 0.000 0.633 419 A CB -0.929 17.982 19.000 -0.147 0.000 0.819 419 A HN 0.633 nan 8.150 nan 0.000 0.448 420 G N -0.731 107.951 108.800 -0.197 0.000 2.432 420 G HA2 -0.187 3.773 3.960 0.000 0.000 0.219 420 G HA3 -0.187 3.773 3.960 0.000 0.000 0.219 420 G C 1.363 176.182 174.900 -0.136 0.000 1.135 420 G CA 0.996 45.959 45.100 -0.228 0.000 0.767 420 G HN 0.537 nan 8.290 nan 0.000 0.550 421 E N 0.298 120.445 120.200 -0.088 0.000 2.158 421 E HA 0.049 4.399 4.350 0.000 0.000 0.191 421 E C 2.590 179.150 176.600 -0.067 0.000 0.982 421 E CA 0.297 56.663 56.400 -0.057 0.000 0.823 421 E CB -0.120 29.563 29.700 -0.028 0.000 0.766 421 E HN 0.483 nan 8.360 nan 0.000 0.468 422 L N 0.159 121.336 121.223 -0.077 0.000 2.341 422 L HA 0.016 4.356 4.340 0.000 0.000 0.214 422 L C 2.290 179.099 176.870 -0.100 0.000 1.115 422 L CA 0.021 54.818 54.840 -0.072 0.000 0.820 422 L CB -0.187 41.834 42.059 -0.063 0.000 0.944 422 L HN 0.026 nan 8.230 nan 0.000 0.452 423 I N 0.823 121.310 120.570 -0.137 0.000 2.614 423 I HA -0.165 4.005 4.170 0.000 0.000 0.258 423 I C 2.530 178.567 176.117 -0.134 0.000 1.189 423 I CA 0.952 62.151 61.300 -0.168 0.000 1.462 423 I CB -0.250 37.623 38.000 -0.211 0.000 1.092 423 I HN 0.134 nan 8.210 nan 0.000 0.442 424 A N -0.406 122.348 122.820 -0.109 0.000 1.933 424 A HA -0.266 4.054 4.320 0.000 0.000 0.218 424 A C 2.367 179.905 177.584 -0.078 0.000 1.175 424 A CA 1.875 53.857 52.037 -0.091 0.000 0.628 424 A CB -0.729 18.223 19.000 -0.080 0.000 0.814 424 A HN 0.568 nan 8.150 nan 0.000 0.444 425 E N -0.172 119.985 120.200 -0.071 0.000 2.110 425 E HA -0.123 4.227 4.350 0.000 0.000 0.193 425 E C 2.130 178.691 176.600 -0.065 0.000 0.988 425 E CA 0.934 57.299 56.400 -0.058 0.000 0.804 425 E CB -0.217 29.464 29.700 -0.031 0.000 0.745 425 E HN 0.560 nan 8.360 nan 0.000 0.458 426 A N 1.228 123.995 122.820 -0.089 0.000 1.898 426 A HA -0.074 4.246 4.320 0.000 0.000 0.216 426 A C 2.395 179.917 177.584 -0.104 0.000 1.181 426 A CA 1.695 53.663 52.037 -0.114 0.000 0.620 426 A CB -0.736 18.160 19.000 -0.172 0.000 0.819 426 A HN 0.397 nan 8.150 nan 0.000 0.442 427 A N -0.381 122.382 122.820 -0.095 0.000 1.883 427 A HA -0.079 4.241 4.320 0.000 0.000 0.217 427 A C 2.151 179.707 177.584 -0.047 0.000 1.186 427 A CA 1.808 53.805 52.037 -0.065 0.000 0.624 427 A CB -0.689 18.279 19.000 -0.054 0.000 0.822 427 A HN 0.761 nan 8.150 nan 0.000 0.444 428 L N -0.280 120.913 121.223 -0.051 0.000 2.083 428 L HA -0.057 4.283 4.340 0.000 0.000 0.209 428 L C 2.627 179.472 176.870 -0.040 0.000 1.083 428 L CA 2.144 56.959 54.840 -0.041 0.000 0.752 428 L CB -0.725 41.306 42.059 -0.047 0.000 0.899 428 L HN 0.346 nan 8.230 nan 0.000 0.433 429 A N -0.428 122.361 122.820 -0.051 0.000 1.902 429 A HA -0.172 4.148 4.320 0.000 0.000 0.217 429 A C 2.253 179.805 177.584 -0.053 0.000 1.181 429 A CA 2.058 54.063 52.037 -0.053 0.000 0.623 429 A CB -0.881 18.080 19.000 -0.065 0.000 0.818 429 A HN 0.508 nan 8.150 nan 0.000 0.443 430 L N -0.721 120.468 121.223 -0.057 0.000 2.056 430 L HA -0.151 4.189 4.340 0.000 0.000 0.207 430 L C 2.623 179.476 176.870 -0.027 0.000 1.078 430 L CA 1.190 56.000 54.840 -0.050 0.000 0.749 430 L CB -0.620 41.408 42.059 -0.052 0.000 0.901 430 L HN 0.332 nan 8.230 nan 0.000 0.433 431 E N -0.037 120.155 120.200 -0.013 0.000 2.160 431 E HA -0.181 4.169 4.350 0.000 0.000 0.195 431 E C 2.011 178.608 176.600 -0.005 0.000 0.991 431 E CA 1.133 57.536 56.400 0.005 0.000 0.810 431 E CB -0.109 29.606 29.700 0.026 0.000 0.742 431 E HN 0.424 nan 8.360 nan 0.000 0.466 432 M N -0.801 118.790 119.600 -0.015 0.000 2.561 432 M HA 0.141 4.621 4.480 0.000 0.000 0.238 432 M C 0.852 177.141 176.300 -0.019 0.000 1.131 432 M CA 0.502 55.793 55.300 -0.016 0.000 1.046 432 M CB -0.349 32.239 32.600 -0.021 0.000 1.532 432 M HN 0.131 nan 8.290 nan 0.000 0.497 433 G N 1.791 110.577 108.800 -0.022 0.000 2.295 433 G HA2 -0.162 3.798 3.960 0.000 0.000 0.287 433 G HA3 -0.162 3.798 3.960 0.000 0.000 0.287 433 G C 0.313 175.196 174.900 -0.028 0.000 1.055 433 G CA 0.289 45.376 45.100 -0.022 0.000 0.922 433 G HN 0.778 nan 8.290 nan 0.000 0.503 434 A N -0.077 122.719 122.820 -0.039 0.000 2.386 434 A HA 0.799 5.119 4.320 0.000 0.000 0.248 434 A C 1.053 178.602 177.584 -0.059 0.000 1.082 434 A CA 0.969 52.980 52.037 -0.044 0.000 0.789 434 A CB 0.400 19.371 19.000 -0.048 0.000 1.025 434 A HN 1.835 nan 8.150 nan 0.000 0.490 435 T N -0.341 114.182 114.554 -0.051 0.000 2.936 435 T HA 0.462 4.812 4.350 0.000 0.000 0.282 435 T C 1.086 175.728 174.700 -0.096 0.000 1.003 435 T CA -0.883 61.178 62.100 -0.064 0.000 1.005 435 T CB 0.557 69.417 68.868 -0.014 0.000 1.097 435 T HN 0.301 nan 8.240 nan 0.000 0.532 436 L N 0.692 121.810 121.223 -0.175 0.000 2.127 436 L HA -0.079 4.261 4.340 0.000 0.000 0.211 436 L C 2.818 179.709 176.870 0.034 0.000 1.089 436 L CA 1.821 56.524 54.840 -0.229 0.000 0.757 436 L CB -2.043 39.583 42.059 -0.721 0.000 0.899 436 L HN 0.869 nan 8.230 nan 0.000 0.434 437 T N -0.665 113.962 114.554 0.123 0.000 2.788 437 T HA -0.161 4.189 4.350 0.000 0.000 0.268 437 T C 1.502 176.208 174.700 0.010 0.000 1.044 437 T CA 1.288 63.418 62.100 0.050 0.000 1.139 437 T CB -0.109 68.743 68.868 -0.027 0.000 0.867 437 T HN 0.313 nan 8.240 nan 0.000 0.454 438 D N 0.908 121.306 120.400 -0.003 0.000 2.097 438 D HA -0.046 4.594 4.640 0.000 0.000 0.195 438 D C 2.074 178.378 176.300 0.007 0.000 0.989 438 D CA 0.692 54.688 54.000 -0.007 0.000 0.827 438 D CB -0.393 40.397 40.800 -0.018 0.000 0.966 438 D HN 0.180 nan 8.370 nan 0.000 0.456 439 L N 0.986 122.208 121.223 -0.003 0.000 2.046 439 L HA -0.097 4.243 4.340 0.000 0.000 0.208 439 L C 2.192 179.090 176.870 0.046 0.000 1.077 439 L CA 1.628 56.480 54.840 0.021 0.000 0.747 439 L CB -0.631 41.405 42.059 -0.039 0.000 0.896 439 L HN -0.045 nan 8.230 nan 0.000 0.432 440 A N -1.187 121.644 122.820 0.020 0.000 1.968 440 A HA -0.071 4.249 4.320 0.000 0.000 0.217 440 A C 2.164 179.764 177.584 0.027 0.000 1.169 440 A CA 1.389 53.434 52.037 0.014 0.000 0.638 440 A CB -0.653 18.379 19.000 0.053 0.000 0.812 440 A HN 0.459 nan 8.150 nan 0.000 0.446 441 L N -0.170 121.069 121.223 0.027 0.000 2.395 441 L HA -0.003 4.337 4.340 0.000 0.000 0.218 441 L C 0.447 177.340 176.870 0.039 0.000 1.130 441 L CA 0.171 55.023 54.840 0.020 0.000 0.826 441 L CB -0.536 41.523 42.059 0.000 0.000 0.941 441 L HN 0.150 nan 8.230 nan 0.000 0.451 442 T N 1.052 115.650 114.554 0.072 0.000 2.834 442 T HA 0.122 4.473 4.350 0.000 0.000 0.298 442 T C 0.227 175.008 174.700 0.135 0.000 0.966 442 T CA -0.160 61.974 62.100 0.058 0.000 1.141 442 T CB 1.508 70.393 68.868 0.028 0.000 0.905 442 T HN -0.203 nan 8.240 nan 0.000 0.535 443 V N 5.967 125.907 119.914 0.044 0.000 2.387 443 V HA 0.118 4.238 4.120 0.000 0.000 0.260 443 V C 0.251 176.370 176.094 0.043 0.000 1.054 443 V CA -0.404 61.939 62.300 0.072 0.000 0.967 443 V CB -0.661 31.176 31.823 0.024 0.000 1.036 443 V HN 0.787 nan 8.190 nan 0.000 0.481 444 H N 5.452 124.515 119.070 -0.011 0.000 2.525 444 H HA 0.426 4.982 4.556 0.000 0.000 0.339 444 H C -2.130 173.208 175.328 0.017 0.000 1.109 444 H CA -1.840 54.203 56.048 -0.008 0.000 1.352 444 H CB 0.504 30.254 29.762 -0.021 0.000 1.461 444 H HN 0.455 nan 8.280 nan 0.000 0.533 445 P HA 0.079 nan 4.420 nan 0.000 0.268 445 P C -0.798 176.573 177.300 0.119 0.000 1.205 445 P CA 0.058 63.206 63.100 0.079 0.000 0.771 445 P CB 0.473 32.188 31.700 0.026 0.000 0.858 446 H N 2.249 121.334 119.070 0.025 0.000 2.529 446 H HA 0.539 5.095 4.556 0.000 0.000 0.348 446 H C -2.327 173.006 175.328 0.009 0.000 1.079 446 H CA -1.826 54.233 56.048 0.018 0.000 1.198 446 H CB 0.996 30.775 29.762 0.029 0.000 1.521 446 H HN 0.301 nan 8.280 nan 0.000 0.514 447 P HA 0.319 nan 4.420 nan 0.000 0.300 447 P C -1.343 175.815 177.300 -0.237 0.000 1.326 447 P CA -0.585 62.106 63.100 -0.682 0.000 0.844 447 P CB 1.830 33.065 31.700 -0.775 0.000 0.992 448 T N -1.230 113.250 114.554 -0.123 0.000 2.843 448 T HA 0.343 4.693 4.350 0.000 0.000 0.302 448 T C 1.101 175.790 174.700 -0.017 0.000 1.232 448 T CA -0.905 61.166 62.100 -0.048 0.000 1.009 448 T CB 0.837 69.701 68.868 -0.007 0.000 1.254 448 T HN 0.109 nan 8.240 nan 0.000 0.504 449 L N 1.338 122.558 121.223 -0.006 0.000 2.141 449 L HA -0.045 4.295 4.340 0.000 0.000 0.209 449 L C 3.083 179.959 176.870 0.009 0.000 1.094 449 L CA 1.601 56.447 54.840 0.010 0.000 0.763 449 L CB -0.647 41.416 42.059 0.007 0.000 0.908 449 L HN 0.960 nan 8.230 nan 0.000 0.437 450 S N -0.466 115.248 115.700 0.024 0.000 2.419 450 S HA -0.232 4.238 4.470 0.000 0.000 0.235 450 S C 1.672 176.278 174.600 0.010 0.000 1.019 450 S CA 1.196 59.436 58.200 0.066 0.000 0.982 450 S CB -0.379 62.910 63.200 0.148 0.000 0.789 450 S HN 0.480 nan 8.310 nan 0.000 0.490 451 E N 1.077 121.259 120.200 -0.031 0.000 2.209 451 E HA -0.086 4.264 4.350 0.000 0.000 0.196 451 E C 1.970 178.358 176.600 -0.353 0.000 0.993 451 E CA 1.153 57.443 56.400 -0.182 0.000 0.819 451 E CB -0.238 29.428 29.700 -0.057 0.000 0.745 451 E HN 0.632 nan 8.360 nan 0.000 0.477 452 S N 0.628 116.183 115.700 -0.240 0.000 2.419 452 S HA -0.121 4.349 4.470 0.000 0.000 0.233 452 S C 1.783 176.242 174.600 -0.236 0.000 1.016 452 S CA 0.528 58.570 58.200 -0.263 0.000 0.974 452 S CB -0.026 63.236 63.200 0.104 0.000 0.786 452 S HN 0.124 nan 8.310 nan 0.000 0.492 453 L N 1.198 122.288 121.223 -0.221 0.000 2.027 453 L HA 0.029 4.369 4.340 0.000 0.000 0.206 453 L C 2.398 179.096 176.870 -0.287 0.000 1.074 453 L CA 1.525 56.249 54.840 -0.193 0.000 0.745 453 L CB -0.496 41.486 42.059 -0.127 0.000 0.898 453 L HN 0.347 nan 8.230 nan 0.000 0.433 454 M N -0.900 118.376 119.600 -0.541 0.000 2.065 454 M HA -0.250 4.230 4.480 0.000 0.000 0.259 454 M C 2.081 178.199 176.300 -0.304 0.000 1.069 454 M CA 1.870 56.868 55.300 -0.502 0.000 1.110 454 M CB -0.177 31.966 32.600 -0.762 0.000 1.328 454 M HN 0.250 nan 8.290 nan 0.000 0.405 455 E N 0.175 120.129 120.200 -0.411 0.000 2.150 455 E HA -0.148 4.202 4.350 0.000 0.000 0.193 455 E C 1.982 178.483 176.600 -0.165 0.000 0.985 455 E CA 1.098 57.264 56.400 -0.391 0.000 0.814 455 E CB -0.188 28.934 29.700 -0.963 0.000 0.752 455 E HN 0.678 nan 8.360 nan 0.000 0.466 456 A N 1.714 124.460 122.820 -0.123 0.000 1.902 456 A HA -0.085 4.235 4.320 0.000 0.000 0.217 456 A C 2.424 180.040 177.584 0.053 0.000 1.181 456 A CA 1.623 53.698 52.037 0.064 0.000 0.623 456 A CB -0.482 18.555 19.000 0.060 0.000 0.818 456 A HN 0.279 nan 8.150 nan 0.000 0.443 457 A N -0.131 122.675 122.820 -0.023 0.000 1.930 457 A HA -0.149 4.171 4.320 0.000 0.000 0.217 457 A C 1.905 179.549 177.584 0.102 0.000 1.175 457 A CA 1.538 53.562 52.037 -0.020 0.000 0.627 457 A CB -0.464 18.497 19.000 -0.066 0.000 0.815 457 A HN 0.645 nan 8.150 nan 0.000 0.443 458 E N -0.190 120.060 120.200 0.085 0.000 2.106 458 E HA -0.063 4.287 4.350 0.000 0.000 0.192 458 E C 2.243 178.940 176.600 0.162 0.000 0.984 458 E CA 0.793 57.278 56.400 0.142 0.000 0.806 458 E CB -0.265 29.465 29.700 0.051 0.000 0.750 458 E HN 0.613 nan 8.360 nan 0.000 0.458 459 A N 1.132 124.037 122.820 0.142 0.000 2.019 459 A HA -0.172 4.148 4.320 0.000 0.000 0.219 459 A C 1.918 179.573 177.584 0.118 0.000 1.164 459 A CA 0.798 52.918 52.037 0.139 0.000 0.644 459 A CB -0.696 18.404 19.000 0.167 0.000 0.805 459 A HN 0.330 nan 8.150 nan 0.000 0.449 460 F N 0.540 120.455 119.950 -0.058 0.000 2.126 460 F HA -0.207 4.320 4.527 0.000 0.000 0.299 460 F C 1.760 177.423 175.800 -0.229 0.000 1.096 460 F CA 2.158 60.053 58.000 -0.174 0.000 1.255 460 F CB -0.284 38.544 39.000 -0.287 0.000 0.997 460 F HN 0.419 nan 8.300 nan 0.000 0.479 461 H N 0.601 119.813 119.070 0.237 0.000 2.567 461 H HA 0.183 4.739 4.556 0.000 0.000 0.294 461 H C 0.095 175.446 175.328 0.039 0.000 1.050 461 H CA -0.131 55.988 56.048 0.118 0.000 1.168 461 H CB -0.033 29.826 29.762 0.163 0.000 1.422 461 H HN -0.094 nan 8.280 nan 0.000 0.562 462 K N 0.884 121.338 120.400 0.089 0.000 3.071 462 K HA -0.241 4.079 4.320 0.000 0.000 0.265 462 K C -0.142 176.501 176.600 0.072 0.000 1.060 462 K CA 0.991 57.313 56.287 0.058 0.000 0.767 462 K CB -1.993 30.523 32.500 0.026 0.000 1.241 462 K HN 0.802 nan 8.250 nan 0.000 0.486 463 Q N -1.977 117.880 119.800 0.095 0.000 2.141 463 Q HA 0.513 4.853 4.340 0.000 0.000 0.295 463 Q C 0.029 176.061 176.000 0.053 0.000 0.870 463 Q CA -0.088 55.754 55.803 0.065 0.000 1.096 463 Q CB 0.873 29.646 28.738 0.059 0.000 1.288 463 Q HN 0.240 nan 8.270 nan 0.000 0.418 464 A N 1.033 123.897 122.820 0.072 0.000 2.445 464 A HA 0.313 4.633 4.320 0.000 0.000 0.242 464 A C 0.822 178.428 177.584 0.036 0.000 1.075 464 A CA -0.259 51.823 52.037 0.076 0.000 0.777 464 A CB 0.231 19.334 19.000 0.172 0.000 1.013 464 A HN 0.461 nan 8.150 nan 0.000 0.493 465 I N 0.396 120.948 120.570 -0.030 0.000 2.810 465 I HA -0.019 4.151 4.170 0.000 0.000 0.262 465 I C 1.500 177.544 176.117 -0.123 0.000 1.131 465 I CA 1.392 62.608 61.300 -0.140 0.000 1.453 465 I CB -1.607 36.203 38.000 -0.317 0.000 1.161 465 I HN 0.840 nan 8.210 nan 0.000 0.444 466 H N 1.500 120.666 119.070 0.160 0.000 2.543 466 H HA 0.285 4.841 4.556 0.000 0.000 0.269 466 H C 0.309 175.755 175.328 0.196 0.000 1.005 466 H CA 0.083 56.256 56.048 0.210 0.000 1.146 466 H CB 0.049 29.997 29.762 0.310 0.000 1.353 466 H HN 0.314 nan 8.280 nan 0.000 0.595 467 I N -3.136 117.579 120.570 0.243 0.000 2.913 467 I HA 0.312 4.482 4.170 0.000 0.000 0.302 467 I C -1.115 175.053 176.117 0.086 0.000 1.246 467 I CA -1.376 59.998 61.300 0.124 0.000 1.010 467 I CB 2.235 40.278 38.000 0.071 0.000 1.259 467 I HN -0.191 nan 8.210 nan 0.000 0.434 468 L N 3.982 125.234 121.223 0.048 0.000 2.417 468 L HA 0.371 4.711 4.340 0.000 0.000 0.268 468 L C 0.416 177.308 176.870 0.036 0.000 1.158 468 L CA -0.214 54.647 54.840 0.035 0.000 0.819 468 L CB 0.233 42.305 42.059 0.022 0.000 1.112 468 L HN 0.647 nan 8.230 nan 0.000 0.458 469 N N 0.000 118.720 118.700 0.033 0.000 1.763 469 N HA 0.000 4.740 4.740 0.000 0.000 0.220 469 N CA 0.000 53.069 53.050 0.032 0.000 0.885 469 N CB 0.000 38.508 38.487 0.035 0.000 1.341 469 N HN 0.000 nan 8.380 nan 0.000 0.667