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 2ewn_1_B DATA FIRST_RESID 2 DATA SEQUENCE KDNTVPLKLI ALLANGEFHS GEQLGETLGM SRAAINKHIQ TLRDWGVDVF DATA SEQUENCE TVPGKGYSLP EPIQLLNAKQ ILGQLDGGSV AVLPVIDSTN QYLLDRIGEL DATA SEQUENCE KSGDACIAEY QQAGRGRRGR KWFSPFGANL YLSMFWRLEQ GPAAAIGLSL DATA SEQUENCE VIGIVMAEVL RKLGADKVRV KWPNDLYLQD RKLAGILVEL TGKTGDAAQI DATA SEQUENCE VIGAGINMAM RRVEESVVNQ GWITLQEAGI NLDRNTLAAM LIRELRAALE DATA SEQUENCE LFEQEGLAPY LSRWEKLDNF INRPVKLIIG DKEIFGISRG IDKQGALLLE DATA SEQUENCE QDGIIKPWMG GEISLRS 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.663 176.600 0.106 0.000 0.988 2 K CA 0.000 56.347 56.287 0.100 0.000 0.838 2 K CB 0.000 32.540 32.500 0.067 0.000 1.064 3 D N 0.063 120.531 120.400 0.114 0.000 2.593 3 D HA 0.328 4.969 4.640 0.000 0.000 0.251 3 D C -0.304 176.079 176.300 0.139 0.000 1.140 3 D CA -0.365 53.699 54.000 0.107 0.000 0.855 3 D CB 1.226 42.070 40.800 0.075 0.000 1.267 3 D HN 0.145 nan 8.370 nan 0.000 0.532 4 N N 1.121 119.922 118.700 0.168 0.000 2.236 4 N HA 0.014 4.754 4.740 0.000 0.000 0.196 4 N C 1.055 176.650 175.510 0.140 0.000 1.114 4 N CA 0.151 53.346 53.050 0.241 0.000 0.859 4 N CB 0.668 39.387 38.487 0.386 0.000 0.982 4 N HN 0.406 nan 8.380 nan 0.000 0.493 5 T N -0.611 113.981 114.554 0.064 0.000 2.684 5 T HA -0.144 4.206 4.350 0.000 0.000 0.267 5 T C 2.074 176.733 174.700 -0.070 0.000 1.036 5 T CA 1.097 63.205 62.100 0.014 0.000 1.148 5 T CB -0.635 68.234 68.868 0.002 0.000 0.863 5 T HN -0.083 nan 8.240 nan 0.000 0.436 6 V N 3.424 123.236 119.914 -0.171 0.000 2.233 6 V HA -0.124 3.996 4.120 0.000 0.000 0.247 6 V C 0.069 175.937 176.094 -0.377 0.000 1.050 6 V CA 2.032 64.112 62.300 -0.366 0.000 1.010 6 V CB -1.864 29.498 31.823 -0.769 0.000 0.637 6 V HN 0.410 nan 8.190 nan 0.000 0.444 7 P HA -0.162 nan 4.420 nan 0.000 0.219 7 P C 1.860 179.015 177.300 -0.241 0.000 1.146 7 P CA 1.563 64.438 63.100 -0.375 0.000 0.808 7 P CB -0.018 31.339 31.700 -0.570 0.000 0.779 8 L N -0.449 120.736 121.223 -0.063 0.000 2.044 8 L HA -0.083 4.258 4.340 0.000 0.000 0.205 8 L C 2.868 179.720 176.870 -0.030 0.000 1.075 8 L CA 1.475 56.343 54.840 0.046 0.000 0.747 8 L CB -0.794 41.354 42.059 0.149 0.000 0.903 8 L HN -0.080 nan 8.230 nan 0.000 0.435 9 K N 0.022 120.381 120.400 -0.069 0.000 2.152 9 K HA -0.228 4.092 4.320 0.000 0.000 0.206 9 K C 1.998 178.524 176.600 -0.123 0.000 1.048 9 K CA 1.154 57.393 56.287 -0.080 0.000 0.933 9 K CB -0.079 32.364 32.500 -0.094 0.000 0.721 9 K HN 0.022 nan 8.250 nan 0.000 0.447 10 L N 0.644 121.759 121.223 -0.180 0.000 2.027 10 L HA -0.050 4.290 4.340 0.000 0.000 0.206 10 L C 1.938 178.677 176.870 -0.218 0.000 1.074 10 L CA 1.392 56.099 54.840 -0.223 0.000 0.745 10 L CB -0.669 41.227 42.059 -0.272 0.000 0.898 10 L HN 0.229 nan 8.230 nan 0.000 0.433 11 I N -0.102 120.344 120.570 -0.207 0.000 2.361 11 I HA -0.168 4.002 4.170 0.000 0.000 0.251 11 I C 2.399 178.466 176.117 -0.082 0.000 1.133 11 I CA 1.419 62.610 61.300 -0.182 0.000 1.413 11 I CB -0.725 37.095 38.000 -0.300 0.000 1.073 11 I HN 0.268 nan 8.210 nan 0.000 0.424 12 A N 0.178 122.967 122.820 -0.053 0.000 1.940 12 A HA -0.171 4.149 4.320 0.000 0.000 0.219 12 A C 2.309 179.853 177.584 -0.066 0.000 1.176 12 A CA 1.862 53.888 52.037 -0.018 0.000 0.631 12 A CB -0.896 18.101 19.000 -0.006 0.000 0.814 12 A HN 0.490 nan 8.150 nan 0.000 0.446 13 L N -0.981 120.151 121.223 -0.152 0.000 2.005 13 L HA -0.144 4.196 4.340 0.000 0.000 0.207 13 L C 2.466 179.107 176.870 -0.383 0.000 1.072 13 L CA 1.207 55.881 54.840 -0.276 0.000 0.744 13 L CB -0.557 41.271 42.059 -0.384 0.000 0.895 13 L HN 0.345 nan 8.230 nan 0.000 0.433 14 L N -0.278 120.734 121.223 -0.351 0.000 2.275 14 L HA -0.111 4.229 4.340 0.000 0.000 0.215 14 L C 2.730 179.593 176.870 -0.012 0.000 1.119 14 L CA 0.718 55.452 54.840 -0.177 0.000 0.790 14 L CB -0.805 41.178 42.059 -0.126 0.000 0.919 14 L HN 0.212 nan 8.230 nan 0.000 0.443 15 A N 1.632 124.444 122.820 -0.014 0.000 2.148 15 A HA -0.255 4.065 4.320 0.000 0.000 0.222 15 A C 1.926 179.547 177.584 0.062 0.000 1.161 15 A CA 2.057 54.118 52.037 0.041 0.000 0.662 15 A CB -0.853 18.180 19.000 0.054 0.000 0.799 15 A HN 0.706 nan 8.150 nan 0.000 0.466 16 N N -1.240 117.511 118.700 0.085 0.000 2.461 16 N HA 0.223 4.963 4.740 0.000 0.000 0.188 16 N C 1.044 176.609 175.510 0.091 0.000 1.134 16 N CA 1.214 54.321 53.050 0.096 0.000 0.878 16 N CB -0.580 37.978 38.487 0.117 0.000 0.972 16 N HN 0.825 nan 8.380 nan 0.000 0.456 17 G N -1.011 107.842 108.800 0.088 0.000 2.162 17 G HA2 -0.259 3.701 3.960 0.000 0.000 0.260 17 G HA3 -0.259 3.701 3.960 0.000 0.000 0.260 17 G C -0.410 174.516 174.900 0.042 0.000 0.976 17 G CA 0.318 45.457 45.100 0.064 0.000 0.655 17 G HN 0.452 nan 8.290 nan 0.000 0.533 18 E N -0.737 119.507 120.200 0.074 0.000 2.227 18 E HA 0.603 4.953 4.350 0.000 0.000 0.268 18 E C -0.184 176.402 176.600 -0.023 0.000 0.990 18 E CA -0.978 55.443 56.400 0.034 0.000 0.856 18 E CB 0.844 30.546 29.700 0.003 0.000 1.159 18 E HN 0.088 nan 8.360 nan 0.000 0.401 19 F N 1.033 120.927 119.950 -0.094 0.000 2.484 19 F HA 0.085 4.612 4.527 0.000 0.000 0.360 19 F C 0.534 176.208 175.800 -0.210 0.000 1.101 19 F CA 0.492 58.443 58.000 -0.082 0.000 1.251 19 F CB 0.409 39.341 39.000 -0.113 0.000 1.132 19 F HN 0.273 nan 8.300 nan 0.000 0.570 20 H N 0.255 119.448 119.070 0.204 0.000 2.906 20 H HA 0.284 4.841 4.556 0.000 0.000 0.324 20 H C -0.356 175.103 175.328 0.219 0.000 0.973 20 H CA -0.904 55.244 56.048 0.165 0.000 1.321 20 H CB 1.273 31.100 29.762 0.109 0.000 1.535 20 H HN 0.502 nan 8.280 nan 0.000 0.518 21 S N 1.580 117.416 115.700 0.227 0.000 2.576 21 S HA 0.123 4.593 4.470 0.000 0.000 0.276 21 S C 1.754 176.492 174.600 0.231 0.000 1.339 21 S CA -0.173 58.129 58.200 0.171 0.000 1.039 21 S CB 1.318 64.563 63.200 0.075 0.000 0.902 21 S HN 0.831 nan 8.310 nan 0.000 0.516 22 G N 1.486 110.437 108.800 0.251 0.000 2.475 22 G HA2 -0.258 3.702 3.960 0.000 0.000 0.220 22 G HA3 -0.258 3.702 3.960 0.000 0.000 0.220 22 G C 1.176 176.169 174.900 0.156 0.000 1.125 22 G CA 1.072 46.351 45.100 0.298 0.000 0.755 22 G HN 0.894 nan 8.290 nan 0.000 0.565 23 E N -0.437 119.826 120.200 0.105 0.000 2.072 23 E HA -0.152 4.198 4.350 0.000 0.000 0.191 23 E C 2.446 179.087 176.600 0.068 0.000 0.985 23 E CA 1.344 57.785 56.400 0.068 0.000 0.801 23 E CB -0.162 29.564 29.700 0.043 0.000 0.750 23 E HN 0.373 nan 8.360 nan 0.000 0.452 24 Q N 0.268 120.120 119.800 0.085 0.000 2.083 24 Q HA -0.016 4.324 4.340 0.000 0.000 0.198 24 Q C 2.108 178.160 176.000 0.087 0.000 0.969 24 Q CA 1.351 57.204 55.803 0.084 0.000 0.838 24 Q CB -0.273 28.524 28.738 0.098 0.000 0.900 24 Q HN 0.402 nan 8.270 nan 0.000 0.436 25 L N -0.772 120.516 121.223 0.108 0.000 1.989 25 L HA -0.120 4.220 4.340 0.000 0.000 0.211 25 L C 2.225 179.113 176.870 0.030 0.000 1.071 25 L CA 1.393 56.270 54.840 0.061 0.000 0.749 25 L CB -1.022 41.067 42.059 0.050 0.000 0.890 25 L HN 0.409 nan 8.230 nan 0.000 0.431 26 G N -0.689 108.140 108.800 0.047 0.000 2.479 26 G HA2 -0.297 3.663 3.960 0.000 0.000 0.220 26 G HA3 -0.297 3.663 3.960 0.000 0.000 0.220 26 G C 1.451 176.366 174.900 0.025 0.000 1.115 26 G CA 0.978 46.098 45.100 0.034 0.000 0.757 26 G HN 0.454 nan 8.290 nan 0.000 0.560 27 E N -0.067 120.151 120.200 0.031 0.000 2.033 27 E HA -0.054 4.296 4.350 0.000 0.000 0.189 27 E C 2.538 179.148 176.600 0.017 0.000 0.979 27 E CA 1.369 57.784 56.400 0.024 0.000 0.802 27 E CB -0.217 29.501 29.700 0.030 0.000 0.763 27 E HN 0.241 nan 8.360 nan 0.000 0.449 28 T N 1.117 115.682 114.554 0.019 0.000 2.759 28 T HA -0.103 4.247 4.350 0.000 0.000 0.269 28 T C 1.249 175.944 174.700 -0.008 0.000 1.042 28 T CA 0.839 62.945 62.100 0.010 0.000 1.140 28 T CB -0.024 68.852 68.868 0.013 0.000 0.864 28 T HN 0.092 nan 8.240 nan 0.000 0.455 29 L N 0.104 121.317 121.223 -0.016 0.000 2.585 29 L HA 0.347 4.687 4.340 0.000 0.000 0.226 29 L C 1.699 178.557 176.870 -0.021 0.000 1.113 29 L CA 0.686 55.506 54.840 -0.034 0.000 0.876 29 L CB -1.169 40.853 42.059 -0.062 0.000 1.072 29 L HN 0.488 nan 8.230 nan 0.000 0.468 30 G N 1.721 110.518 108.800 -0.005 0.000 2.333 30 G HA2 -0.276 3.684 3.960 0.000 0.000 0.296 30 G HA3 -0.276 3.684 3.960 0.000 0.000 0.296 30 G C 0.151 175.056 174.900 0.007 0.000 1.059 30 G CA 0.919 46.020 45.100 0.002 0.000 1.050 30 G HN 0.431 nan 8.290 nan 0.000 0.508 31 M N -1.818 117.791 119.600 0.015 0.000 2.721 31 M HA 0.750 5.230 4.480 0.000 0.000 0.271 31 M C 0.289 176.606 176.300 0.027 0.000 1.259 31 M CA -0.486 54.829 55.300 0.024 0.000 0.835 31 M CB 1.261 33.885 32.600 0.041 0.000 1.689 31 M HN 0.893 nan 8.290 nan 0.000 0.470 32 S N 0.284 115.999 115.700 0.025 0.000 2.579 32 S HA 0.267 4.737 4.470 0.000 0.000 0.275 32 S C 0.728 175.347 174.600 0.033 0.000 1.345 32 S CA -0.232 57.982 58.200 0.024 0.000 1.031 32 S CB 1.307 64.516 63.200 0.015 0.000 0.892 32 S HN 0.926 nan 8.310 nan 0.000 0.529 33 R N 1.556 122.080 120.500 0.040 0.000 2.127 33 R HA -0.126 4.214 4.340 0.000 0.000 0.238 33 R C 2.404 178.741 176.300 0.061 0.000 1.134 33 R CA 1.511 57.649 56.100 0.063 0.000 0.975 33 R CB -0.899 29.439 30.300 0.064 0.000 0.865 33 R HN 0.887 nan 8.270 nan 0.000 0.447 34 A N 0.174 123.014 122.820 0.033 0.000 1.930 34 A HA -0.053 4.267 4.320 0.000 0.000 0.217 34 A C 2.233 179.808 177.584 -0.015 0.000 1.175 34 A CA 1.467 53.514 52.037 0.015 0.000 0.627 34 A CB -0.498 18.503 19.000 0.002 0.000 0.815 34 A HN 0.459 nan 8.150 nan 0.000 0.443 35 A N -0.173 122.638 122.820 -0.015 0.000 1.930 35 A HA 0.011 4.331 4.320 0.000 0.000 0.217 35 A C 1.881 179.449 177.584 -0.028 0.000 1.175 35 A CA 1.446 53.454 52.037 -0.047 0.000 0.627 35 A CB -0.419 18.584 19.000 0.004 0.000 0.815 35 A HN 0.359 nan 8.150 nan 0.000 0.443 36 I N 0.700 121.287 120.570 0.028 0.000 2.361 36 I HA -0.182 3.988 4.170 0.000 0.000 0.251 36 I C 2.011 178.071 176.117 -0.095 0.000 1.133 36 I CA 1.566 62.873 61.300 0.012 0.000 1.413 36 I CB -1.616 36.386 38.000 0.004 0.000 1.073 36 I HN 0.479 nan 8.210 nan 0.000 0.424 37 N N 0.651 119.324 118.700 -0.045 0.000 2.354 37 N HA -0.133 4.607 4.740 0.000 0.000 0.179 37 N C 1.792 177.231 175.510 -0.118 0.000 1.021 37 N CA 0.845 53.871 53.050 -0.039 0.000 0.887 37 N CB 0.068 38.612 38.487 0.096 0.000 0.974 37 N HN 0.169 nan 8.380 nan 0.000 0.437 38 K N -0.789 119.500 120.400 -0.184 0.000 2.148 38 K HA -0.099 4.221 4.320 0.000 0.000 0.204 38 K C 1.360 177.737 176.600 -0.371 0.000 1.050 38 K CA 0.943 57.064 56.287 -0.278 0.000 0.942 38 K CB -0.031 32.256 32.500 -0.354 0.000 0.724 38 K HN 0.410 nan 8.250 nan 0.000 0.446 39 H N 0.083 119.030 119.070 -0.205 0.000 2.403 39 H HA -0.016 4.540 4.556 0.000 0.000 0.298 39 H C 2.037 177.156 175.328 -0.349 0.000 1.059 39 H CA 0.761 56.639 56.048 -0.284 0.000 1.363 39 H CB 0.169 29.773 29.762 -0.264 0.000 1.410 39 H HN 0.087 nan 8.280 nan 0.000 0.528 40 I N 1.207 121.637 120.570 -0.233 0.000 2.264 40 I HA -0.219 3.952 4.170 0.000 0.000 0.248 40 I C 2.428 178.411 176.117 -0.224 0.000 1.111 40 I CA 1.167 62.290 61.300 -0.294 0.000 1.382 40 I CB -0.844 36.928 38.000 -0.380 0.000 1.060 40 I HN 0.198 nan 8.210 nan 0.000 0.418 41 Q N 0.481 120.165 119.800 -0.193 0.000 2.172 41 Q HA -0.108 4.232 4.340 0.000 0.000 0.200 41 Q C 2.156 178.018 176.000 -0.230 0.000 0.964 41 Q CA 1.731 57.437 55.803 -0.161 0.000 0.855 41 Q CB -0.319 28.345 28.738 -0.123 0.000 0.918 41 Q HN 0.403 nan 8.270 nan 0.000 0.444 42 T N 0.558 114.914 114.554 -0.330 0.000 2.821 42 T HA -0.030 4.320 4.350 0.000 0.000 0.267 42 T C 1.616 175.867 174.700 -0.749 0.000 1.046 42 T CA 0.980 62.777 62.100 -0.504 0.000 1.139 42 T CB -0.143 68.392 68.868 -0.554 0.000 0.871 42 T HN 0.228 nan 8.240 nan 0.000 0.454 43 L N 0.539 121.372 121.223 -0.651 0.000 2.079 43 L HA -0.101 4.239 4.340 0.000 0.000 0.210 43 L C 2.851 179.552 176.870 -0.281 0.000 1.081 43 L CA 1.392 55.892 54.840 -0.566 0.000 0.752 43 L CB -0.531 41.269 42.059 -0.430 0.000 0.896 43 L HN 0.181 nan 8.230 nan 0.000 0.433 44 R N -0.078 120.302 120.500 -0.200 0.000 2.120 44 R HA -0.150 4.190 4.340 0.000 0.000 0.234 44 R C 1.702 177.987 176.300 -0.025 0.000 1.123 44 R CA 1.306 57.357 56.100 -0.082 0.000 0.975 44 R CB -0.322 29.944 30.300 -0.057 0.000 0.866 44 R HN 0.399 nan 8.270 nan 0.000 0.446 45 D N -0.682 119.686 120.400 -0.053 0.000 2.224 45 D HA -0.138 4.502 4.640 0.000 0.000 0.205 45 D C 1.271 177.707 176.300 0.228 0.000 0.965 45 D CA 0.773 54.813 54.000 0.068 0.000 0.852 45 D CB -0.065 40.762 40.800 0.045 0.000 0.947 45 D HN 0.259 nan 8.370 nan 0.000 0.494 46 W N 0.456 121.647 121.300 -0.182 0.000 3.047 46 W HA 0.281 4.941 4.660 0.000 0.000 0.250 46 W C 1.593 177.942 176.519 -0.282 0.000 1.314 46 W CA 0.791 57.872 57.345 -0.440 0.000 1.540 46 W CB -0.284 28.745 29.460 -0.718 0.000 1.127 46 W HN 0.130 nan 8.180 nan 0.000 0.679 47 G N -0.887 107.976 108.800 0.104 0.000 2.179 47 G HA2 -0.244 3.716 3.960 0.000 0.000 0.220 47 G HA3 -0.244 3.716 3.960 0.000 0.000 0.220 47 G C -0.063 174.881 174.900 0.072 0.000 0.990 47 G CA -0.117 45.040 45.100 0.095 0.000 0.646 47 G HN -0.030 nan 8.290 nan 0.000 0.517 48 V N 1.705 121.640 119.914 0.036 0.000 2.555 48 V HA 0.424 4.544 4.120 0.000 0.000 0.286 48 V C 0.230 176.317 176.094 -0.012 0.000 1.044 48 V CA -0.338 61.967 62.300 0.008 0.000 1.026 48 V CB 1.729 33.504 31.823 -0.080 0.000 0.981 48 V HN 0.313 nan 8.190 nan 0.000 0.480 49 D N 4.115 124.511 120.400 -0.007 0.000 2.347 49 D HA 0.392 5.032 4.640 0.000 0.000 0.235 49 D C -0.824 175.458 176.300 -0.030 0.000 1.149 49 D CA 0.073 54.051 54.000 -0.036 0.000 0.850 49 D CB 1.362 42.124 40.800 -0.064 0.000 1.061 49 D HN 0.265 nan 8.370 nan 0.000 0.487 50 V N 6.014 125.937 119.914 0.016 0.000 2.588 50 V HA 0.525 4.645 4.120 0.000 0.000 0.304 50 V C 0.053 176.312 176.094 0.276 0.000 1.042 50 V CA -0.903 61.480 62.300 0.139 0.000 0.877 50 V CB 1.375 33.258 31.823 0.100 0.000 0.996 50 V HN 0.369 nan 8.190 nan 0.000 0.425 51 F N 1.147 121.122 119.950 0.042 0.000 2.594 51 F HA 0.950 5.477 4.527 0.000 0.000 0.335 51 F C 0.205 176.041 175.800 0.060 0.000 1.058 51 F CA -0.916 57.115 58.000 0.053 0.000 0.981 51 F CB 2.237 41.258 39.000 0.035 0.000 1.289 51 F HN 0.483 nan 8.300 nan 0.000 0.490 52 T N -1.058 113.586 114.554 0.151 0.000 2.908 52 T HA 0.703 5.053 4.350 0.000 0.000 0.290 52 T C -1.291 173.388 174.700 -0.035 0.000 1.034 52 T CA -0.734 61.321 62.100 -0.076 0.000 1.010 52 T CB 1.841 70.570 68.868 -0.231 0.000 1.068 52 T HN 0.614 nan 8.240 nan 0.000 0.481 53 V N 3.326 123.228 119.914 -0.019 0.000 2.509 53 V HA 0.400 4.520 4.120 0.000 0.000 0.289 53 V C -2.602 173.420 176.094 -0.120 0.000 1.026 53 V CA -1.946 60.329 62.300 -0.042 0.000 0.872 53 V CB 1.603 33.417 31.823 -0.014 0.000 1.017 53 V HN 0.829 nan 8.190 nan 0.000 0.436 54 P HA 0.109 nan 4.420 nan 0.000 0.257 54 P C 1.124 178.342 177.300 -0.137 0.000 1.153 54 P CA 2.045 65.081 63.100 -0.108 0.000 0.762 54 P CB 0.312 31.964 31.700 -0.080 0.000 0.743 55 G N 3.561 112.284 108.800 -0.129 0.000 2.729 55 G HA2 -0.323 3.637 3.960 0.000 0.000 0.216 55 G HA3 -0.323 3.637 3.960 0.000 0.000 0.216 55 G C 1.249 176.041 174.900 -0.179 0.000 1.252 55 G CA 0.419 45.435 45.100 -0.140 0.000 0.751 55 G HN 0.499 nan 8.290 nan 0.000 0.527 56 K N 0.692 120.918 120.400 -0.291 0.000 2.005 56 K HA 0.427 4.747 4.320 0.000 0.000 0.206 56 K C 1.698 178.258 176.600 -0.067 0.000 1.044 56 K CA 1.474 57.511 56.287 -0.416 0.000 0.942 56 K CB -0.133 31.606 32.500 -1.269 0.000 0.727 56 K HN 1.408 nan 8.250 nan 0.000 0.439 57 G N -0.754 108.084 108.800 0.064 0.000 2.204 57 G HA2 -0.121 3.839 3.960 0.000 0.000 0.153 57 G HA3 -0.121 3.839 3.960 0.000 0.000 0.153 57 G C -1.500 173.431 174.900 0.051 0.000 1.295 57 G CA -0.789 44.361 45.100 0.085 0.000 1.257 57 G HN 0.133 nan 8.290 nan 0.000 0.495 58 Y N 0.740 121.137 120.300 0.161 0.000 2.361 58 Y HA 0.780 5.330 4.550 0.000 0.000 0.332 58 Y C 0.763 176.556 175.900 -0.178 0.000 1.101 58 Y CA 0.092 58.203 58.100 0.019 0.000 1.137 58 Y CB 2.292 40.774 38.460 0.038 0.000 1.207 58 Y HN 0.614 nan 8.280 nan 0.000 0.463 59 S N 2.023 117.640 115.700 -0.137 0.000 2.607 59 S HA 0.639 5.109 4.470 0.000 0.000 0.273 59 S C -1.535 173.139 174.600 0.123 0.000 1.148 59 S CA -0.775 57.228 58.200 -0.328 0.000 0.833 59 S CB 1.025 63.458 63.200 -1.279 0.000 1.130 59 S HN 0.484 nan 8.310 nan 0.000 0.470 60 L N 2.559 123.847 121.223 0.109 0.000 2.325 60 L HA 0.416 4.756 4.340 0.000 0.000 0.278 60 L C -1.706 175.304 176.870 0.234 0.000 1.023 60 L CA -2.222 52.711 54.840 0.155 0.000 0.811 60 L CB 1.608 43.711 42.059 0.073 0.000 1.249 60 L HN 0.484 nan 8.230 nan 0.000 0.431 61 P HA -0.105 nan 4.420 nan 0.000 0.216 61 P C -0.639 176.717 177.300 0.093 0.000 1.150 61 P CA 1.320 64.446 63.100 0.043 0.000 0.837 61 P CB 0.367 31.964 31.700 -0.171 0.000 0.786 62 E N -1.963 118.274 120.200 0.062 0.000 2.367 62 E HA 0.423 4.773 4.350 0.000 0.000 0.273 62 E C -2.783 173.852 176.600 0.058 0.000 0.903 62 E CA -2.699 53.737 56.400 0.060 0.000 0.764 62 E CB 0.951 30.678 29.700 0.045 0.000 1.252 62 E HN -0.152 nan 8.360 nan 0.000 0.446 63 P HA 0.112 nan 4.420 nan 0.000 0.271 63 P C -0.695 176.638 177.300 0.055 0.000 1.233 63 P CA 0.160 63.294 63.100 0.057 0.000 0.789 63 P CB 0.565 32.297 31.700 0.053 0.000 0.951 64 I N 1.352 121.959 120.570 0.061 0.000 2.569 64 I HA 0.231 4.401 4.170 0.000 0.000 0.296 64 I C 0.187 176.335 176.117 0.053 0.000 1.028 64 I CA -0.771 60.567 61.300 0.064 0.000 1.082 64 I CB 1.977 40.040 38.000 0.105 0.000 1.264 64 I HN 0.117 nan 8.210 nan 0.000 0.429 65 Q N 6.407 126.227 119.800 0.033 0.000 2.466 65 Q HA 0.437 4.778 4.340 0.000 0.000 0.242 65 Q C -0.711 175.297 176.000 0.014 0.000 1.046 65 Q CA -0.604 55.213 55.803 0.023 0.000 0.841 65 Q CB 1.611 30.355 28.738 0.010 0.000 1.193 65 Q HN 0.520 nan 8.270 nan 0.000 0.508 66 L N 2.395 123.637 121.223 0.031 0.000 2.506 66 L HA 0.053 4.393 4.340 0.000 0.000 0.281 66 L C 0.574 177.440 176.870 -0.007 0.000 1.228 66 L CA -0.049 54.805 54.840 0.023 0.000 0.850 66 L CB 0.011 42.106 42.059 0.061 0.000 1.110 66 L HN 0.347 nan 8.230 nan 0.000 0.496 67 L N 2.772 123.972 121.223 -0.037 0.000 2.456 67 L HA 0.109 4.449 4.340 0.000 0.000 0.272 67 L C 0.275 177.131 176.870 -0.024 0.000 1.189 67 L CA 0.456 55.270 54.840 -0.044 0.000 0.846 67 L CB -0.022 41.993 42.059 -0.074 0.000 1.111 67 L HN 0.630 nan 8.230 nan 0.000 0.475 68 N N 0.933 119.621 118.700 -0.019 0.000 2.504 68 N HA 0.396 5.136 4.740 0.000 0.000 0.280 68 N C 0.482 175.986 175.510 -0.011 0.000 1.052 68 N CA -0.072 52.973 53.050 -0.009 0.000 0.887 68 N CB 1.622 40.109 38.487 -0.001 0.000 1.323 68 N HN 0.738 nan 8.380 nan 0.000 0.509 69 A N 4.320 127.133 122.820 -0.012 0.000 1.849 69 A HA -0.253 4.067 4.320 0.000 0.000 0.217 69 A C 1.944 179.526 177.584 -0.002 0.000 1.202 69 A CA 1.808 53.838 52.037 -0.010 0.000 0.629 69 A CB -0.619 18.375 19.000 -0.010 0.000 0.834 69 A HN 0.864 nan 8.150 nan 0.000 0.447 70 K N -0.755 119.645 120.400 0.001 0.000 2.211 70 K HA -0.235 4.085 4.320 0.000 0.000 0.204 70 K C 2.001 178.604 176.600 0.005 0.000 1.047 70 K CA 1.686 57.975 56.287 0.005 0.000 0.935 70 K CB -0.312 32.191 32.500 0.006 0.000 0.728 70 K HN 0.581 nan 8.250 nan 0.000 0.452 71 Q N 0.967 120.768 119.800 0.003 0.000 2.083 71 Q HA -0.046 4.294 4.340 0.000 0.000 0.198 71 Q C 2.136 178.138 176.000 0.003 0.000 0.969 71 Q CA 1.272 57.077 55.803 0.003 0.000 0.838 71 Q CB 0.027 28.766 28.738 0.002 0.000 0.900 71 Q HN 0.499 nan 8.270 nan 0.000 0.436 72 I N 0.501 121.071 120.570 -0.000 0.000 2.500 72 I HA -0.250 3.920 4.170 0.000 0.000 0.252 72 I C 2.251 178.372 176.117 0.007 0.000 1.142 72 I CA 0.406 61.706 61.300 0.001 0.000 1.451 72 I CB -0.096 37.901 38.000 -0.005 0.000 1.093 72 I HN 0.194 nan 8.210 nan 0.000 0.430 73 L N 0.464 121.692 121.223 0.008 0.000 2.012 73 L HA -0.183 4.157 4.340 0.000 0.000 0.210 73 L C 2.571 179.450 176.870 0.014 0.000 1.073 73 L CA 1.740 56.588 54.840 0.013 0.000 0.748 73 L CB -1.066 41.000 42.059 0.012 0.000 0.891 73 L HN 0.328 nan 8.230 nan 0.000 0.431 74 G N -1.232 107.575 108.800 0.011 0.000 2.498 74 G HA2 -0.222 3.738 3.960 0.000 0.000 0.219 74 G HA3 -0.222 3.738 3.960 0.000 0.000 0.219 74 G C 1.302 176.209 174.900 0.013 0.000 1.119 74 G CA 0.194 45.301 45.100 0.012 0.000 0.766 74 G HN 0.458 nan 8.290 nan 0.000 0.552 75 Q N -0.943 118.865 119.800 0.013 0.000 2.246 75 Q HA 0.328 4.668 4.340 0.000 0.000 0.202 75 Q C -0.550 175.461 176.000 0.018 0.000 0.883 75 Q CA -0.304 55.508 55.803 0.014 0.000 0.952 75 Q CB 0.515 29.260 28.738 0.011 0.000 1.078 75 Q HN 0.216 nan 8.270 nan 0.000 0.493 76 L N -0.336 120.900 121.223 0.021 0.000 2.283 76 L HA 0.379 4.719 4.340 0.000 0.000 0.259 76 L C -0.785 176.103 176.870 0.029 0.000 1.027 76 L CA -0.662 54.195 54.840 0.027 0.000 0.828 76 L CB 1.968 44.046 42.059 0.031 0.000 1.380 76 L HN -0.207 nan 8.230 nan 0.000 0.425 77 D N 0.832 121.254 120.400 0.036 0.000 2.485 77 D HA 0.513 5.154 4.640 0.000 0.000 0.221 77 D C 0.640 176.964 176.300 0.040 0.000 1.112 77 D CA 1.093 55.116 54.000 0.037 0.000 0.911 77 D CB 0.323 41.148 40.800 0.043 0.000 1.019 77 D HN 0.745 nan 8.370 nan 0.000 0.516 78 G N 2.464 111.283 108.800 0.032 0.000 2.574 78 G HA2 0.199 4.159 3.960 0.000 0.000 0.282 78 G HA3 0.199 4.159 3.960 0.000 0.000 0.282 78 G C 0.608 175.530 174.900 0.037 0.000 1.257 78 G CA -0.125 44.994 45.100 0.030 0.000 0.956 78 G HN 1.434 nan 8.290 nan 0.000 0.560 79 G N -2.321 106.502 108.800 0.038 0.000 2.785 79 G HA2 0.421 4.381 3.960 0.000 0.000 0.685 79 G HA3 0.421 4.381 3.960 0.000 0.000 0.685 79 G C 0.158 175.082 174.900 0.039 0.000 1.480 79 G CA 0.996 46.124 45.100 0.048 0.000 0.915 79 G HN 2.714 nan 8.290 nan 0.000 0.576 80 S N -0.907 114.819 115.700 0.043 0.000 2.503 80 S HA 0.817 5.287 4.470 0.000 0.000 0.301 80 S C -0.595 174.030 174.600 0.043 0.000 1.087 80 S CA -0.233 57.988 58.200 0.035 0.000 1.042 80 S CB 2.514 65.730 63.200 0.027 0.000 1.043 80 S HN 1.814 nan 8.310 nan 0.000 0.489 81 V N 2.398 122.331 119.914 0.030 0.000 2.524 81 V HA 0.742 4.863 4.120 0.000 0.000 0.297 81 V C -0.005 176.091 176.094 0.003 0.000 1.035 81 V CA -0.460 61.852 62.300 0.020 0.000 0.867 81 V CB 1.362 33.193 31.823 0.013 0.000 1.004 81 V HN 1.239 nan 8.190 nan 0.000 0.426 82 A N 5.133 127.946 122.820 -0.011 0.000 2.274 82 A HA 0.828 5.148 4.320 0.000 0.000 0.309 82 A C -0.646 176.867 177.584 -0.118 0.000 1.226 82 A CA -0.440 51.566 52.037 -0.053 0.000 0.853 82 A CB 1.214 20.182 19.000 -0.053 0.000 1.146 82 A HN 0.680 nan 8.150 nan 0.000 0.518 83 V N 4.203 124.056 119.914 -0.101 0.000 2.384 83 V HA 0.397 4.517 4.120 0.000 0.000 0.287 83 V C -0.469 175.548 176.094 -0.128 0.000 1.020 83 V CA -0.164 62.070 62.300 -0.109 0.000 0.850 83 V CB 1.029 32.812 31.823 -0.066 0.000 0.987 83 V HN 0.749 nan 8.190 nan 0.000 0.436 84 L N 7.989 129.109 121.223 -0.172 0.000 2.341 84 L HA 0.499 4.839 4.340 0.000 0.000 0.278 84 L C -1.318 175.487 176.870 -0.109 0.000 1.005 84 L CA -1.461 53.285 54.840 -0.158 0.000 0.818 84 L CB 2.232 44.133 42.059 -0.264 0.000 1.259 84 L HN 0.374 nan 8.230 nan 0.000 0.418 85 P HA -0.104 nan 4.420 nan 0.000 0.211 85 P C 0.193 177.486 177.300 -0.011 0.000 1.179 85 P CA 1.079 64.187 63.100 0.013 0.000 0.910 85 P CB 0.495 32.258 31.700 0.105 0.000 0.785 86 V N 0.848 120.748 119.914 -0.023 0.000 2.525 86 V HA 0.393 4.513 4.120 0.000 0.000 0.299 86 V C -0.135 175.880 176.094 -0.132 0.000 1.034 86 V CA -0.577 61.671 62.300 -0.086 0.000 0.863 86 V CB 1.847 33.613 31.823 -0.095 0.000 0.999 86 V HN -0.061 nan 8.190 nan 0.000 0.423 87 I N 3.259 123.701 120.570 -0.213 0.000 3.042 87 I HA 0.566 4.736 4.170 0.000 0.000 0.310 87 I C 0.821 176.804 176.117 -0.223 0.000 1.117 87 I CA -0.518 60.682 61.300 -0.167 0.000 1.003 87 I CB 2.422 40.331 38.000 -0.151 0.000 1.228 87 I HN 0.687 nan 8.210 nan 0.000 0.443 88 D N 1.772 122.091 120.400 -0.135 0.000 2.103 88 D HA 0.031 4.672 4.640 0.000 0.000 0.199 88 D C 0.378 176.582 176.300 -0.159 0.000 0.978 88 D CA 0.972 54.883 54.000 -0.149 0.000 0.829 88 D CB -0.062 40.691 40.800 -0.078 0.000 0.981 88 D HN 0.279 nan 8.370 nan 0.000 0.464 89 S N -1.572 114.070 115.700 -0.097 0.000 2.584 89 S HA 0.325 4.795 4.470 0.000 0.000 0.280 89 S C 0.656 175.245 174.600 -0.017 0.000 1.162 89 S CA -0.025 58.125 58.200 -0.083 0.000 0.951 89 S CB 1.147 64.312 63.200 -0.057 0.000 1.108 89 S HN 0.216 nan 8.310 nan 0.000 0.464 90 T N 3.061 117.595 114.554 -0.034 0.000 2.788 90 T HA -0.115 4.235 4.350 0.000 0.000 0.268 90 T C 1.484 176.233 174.700 0.082 0.000 1.044 90 T CA 1.735 63.842 62.100 0.010 0.000 1.139 90 T CB -0.646 68.211 68.868 -0.018 0.000 0.867 90 T HN 0.537 nan 8.240 nan 0.000 0.454 91 N N 1.329 120.050 118.700 0.035 0.000 2.084 91 N HA -0.083 4.657 4.740 0.000 0.000 0.190 91 N C 1.999 177.545 175.510 0.061 0.000 1.030 91 N CA 1.379 54.455 53.050 0.042 0.000 0.849 91 N CB -0.629 37.858 38.487 -0.001 0.000 1.012 91 N HN 0.394 nan 8.380 nan 0.000 0.423 92 Q N -0.375 119.451 119.800 0.043 0.000 2.135 92 Q HA -0.138 4.202 4.340 0.000 0.000 0.204 92 Q C 1.783 177.812 176.000 0.047 0.000 0.981 92 Q CA 1.349 57.171 55.803 0.032 0.000 0.856 92 Q CB -0.626 28.120 28.738 0.013 0.000 0.902 92 Q HN 0.574 nan 8.270 nan 0.000 0.425 93 Y N -0.356 119.926 120.300 -0.031 0.000 2.224 93 Y HA -0.172 4.378 4.550 -0.000 0.000 0.289 93 Y C 1.561 177.447 175.900 -0.024 0.000 1.146 93 Y CA 1.671 59.753 58.100 -0.030 0.000 1.182 93 Y CB 0.053 38.494 38.460 -0.032 0.000 0.983 93 Y HN 0.141 nan 8.280 nan 0.000 0.524 94 L N -1.050 120.250 121.223 0.128 0.000 2.162 94 L HA -0.140 4.200 4.340 0.000 0.000 0.205 94 L C 2.324 179.185 176.870 -0.014 0.000 1.086 94 L CA 0.525 55.401 54.840 0.060 0.000 0.778 94 L CB -0.482 41.679 42.059 0.171 0.000 0.928 94 L HN 0.240 nan 8.230 nan 0.000 0.446 95 L N -0.063 121.171 121.223 0.018 0.000 2.079 95 L HA -0.258 4.082 4.340 0.000 0.000 0.210 95 L C 1.945 178.783 176.870 -0.054 0.000 1.081 95 L CA 1.172 56.017 54.840 0.008 0.000 0.752 95 L CB -0.497 41.571 42.059 0.014 0.000 0.896 95 L HN 0.316 nan 8.230 nan 0.000 0.433 96 D N -0.343 119.995 120.400 -0.103 0.000 2.312 96 D HA -0.087 4.553 4.640 0.000 0.000 0.211 96 D C 1.793 177.982 176.300 -0.184 0.000 0.964 96 D CA 0.902 54.817 54.000 -0.141 0.000 0.877 96 D CB 0.081 40.776 40.800 -0.175 0.000 0.924 96 D HN 0.195 nan 8.370 nan 0.000 0.515 97 R N -0.116 120.250 120.500 -0.223 0.000 2.468 97 R HA 0.313 4.653 4.340 0.000 0.000 0.280 97 R C 1.859 178.010 176.300 -0.248 0.000 0.963 97 R CA -0.211 55.744 56.100 -0.242 0.000 1.083 97 R CB 0.367 30.484 30.300 -0.305 0.000 1.200 97 R HN 0.091 nan 8.270 nan 0.000 0.541 98 I N 0.014 120.455 120.570 -0.214 0.000 2.229 98 I HA -0.289 3.881 4.170 0.000 0.000 0.250 98 I C 1.967 177.904 176.117 -0.300 0.000 1.096 98 I CA 1.899 63.037 61.300 -0.270 0.000 1.358 98 I CB -0.204 37.749 38.000 -0.077 0.000 1.047 98 I HN 0.396 nan 8.210 nan 0.000 0.422 99 G N 0.057 108.740 108.800 -0.194 0.000 2.572 99 G HA2 -0.125 3.835 3.960 0.000 0.000 0.216 99 G HA3 -0.125 3.835 3.960 0.000 0.000 0.216 99 G C 1.186 175.984 174.900 -0.170 0.000 1.133 99 G CA 0.142 45.150 45.100 -0.153 0.000 0.791 99 G HN 0.537 nan 8.290 nan 0.000 0.538 100 E N -0.331 119.747 120.200 -0.204 0.000 2.481 100 E HA 0.292 4.642 4.350 0.000 0.000 0.198 100 E C 0.488 176.955 176.600 -0.222 0.000 1.027 100 E CA -0.363 55.933 56.400 -0.173 0.000 0.900 100 E CB 0.530 30.147 29.700 -0.139 0.000 0.993 100 E HN 0.271 nan 8.360 nan 0.000 0.482 101 L N 1.285 122.280 121.223 -0.379 0.000 2.439 101 L HA 0.391 4.731 4.340 0.000 0.000 0.259 101 L C 0.312 176.959 176.870 -0.372 0.000 1.129 101 L CA -0.450 54.098 54.840 -0.487 0.000 0.803 101 L CB 0.809 42.285 42.059 -0.972 0.000 1.161 101 L HN -0.079 nan 8.230 nan 0.000 0.462 102 K N 0.094 120.393 120.400 -0.169 0.000 2.435 102 K HA 0.367 4.687 4.320 0.000 0.000 0.251 102 K C -0.923 175.772 176.600 0.158 0.000 0.954 102 K CA -0.787 55.498 56.287 -0.003 0.000 0.820 102 K CB 2.173 34.651 32.500 -0.037 0.000 1.292 102 K HN 0.455 nan 8.250 nan 0.000 0.436 103 S N 0.403 116.085 115.700 -0.029 0.000 2.575 103 S HA 0.167 4.637 4.470 0.000 0.000 0.295 103 S C 1.113 175.634 174.600 -0.133 0.000 1.267 103 S CA 1.273 59.234 58.200 -0.398 0.000 1.074 103 S CB 0.272 62.666 63.200 -1.345 0.000 0.829 103 S HN 0.940 nan 8.310 nan 0.000 0.497 104 G N 3.078 111.999 108.800 0.202 0.000 2.175 104 G HA2 -0.198 3.763 3.960 0.000 0.000 0.244 104 G HA3 -0.198 3.763 3.960 0.000 0.000 0.244 104 G C -0.353 174.684 174.900 0.229 0.000 0.982 104 G CA -0.172 45.138 45.100 0.350 0.000 0.641 104 G HN 0.647 nan 8.290 nan 0.000 0.527 105 D N 1.186 121.717 120.400 0.218 0.000 2.382 105 D HA 0.639 5.279 4.640 0.000 0.000 0.245 105 D C 0.695 177.100 176.300 0.176 0.000 1.120 105 D CA 1.165 55.259 54.000 0.156 0.000 0.890 105 D CB 1.405 42.269 40.800 0.107 0.000 1.201 105 D HN 0.766 nan 8.370 nan 0.000 0.433 106 A N 1.128 124.021 122.820 0.122 0.000 2.387 106 A HA 0.756 5.077 4.320 0.000 0.000 0.298 106 A C -1.023 176.607 177.584 0.076 0.000 1.165 106 A CA -0.623 51.477 52.037 0.104 0.000 0.814 106 A CB 1.761 20.804 19.000 0.073 0.000 1.357 106 A HN 0.667 nan 8.150 nan 0.000 0.443 107 C N 0.485 119.809 119.300 0.041 0.000 2.931 107 C HA 0.765 5.226 4.460 0.000 0.000 0.370 107 C C -1.445 173.499 174.990 -0.076 0.000 1.071 107 C CA -0.391 58.603 59.018 -0.039 0.000 1.266 107 C CB -0.268 27.475 27.740 0.005 0.000 1.691 107 C HN 1.255 nan 8.230 nan 0.000 0.511 108 I N 5.082 125.578 120.570 -0.123 0.000 2.656 108 I HA 0.849 5.019 4.170 0.000 0.000 0.292 108 I C -0.468 175.573 176.117 -0.127 0.000 1.144 108 I CA -0.041 61.201 61.300 -0.097 0.000 1.038 108 I CB 2.031 39.990 38.000 -0.068 0.000 1.244 108 I HN 1.117 nan 8.210 nan 0.000 0.420 109 A N 5.588 128.359 122.820 -0.082 0.000 2.413 109 A HA 0.604 4.924 4.320 0.000 0.000 0.307 109 A C 0.278 177.833 177.584 -0.049 0.000 1.087 109 A CA -0.546 51.438 52.037 -0.089 0.000 0.750 109 A CB 1.442 20.375 19.000 -0.112 0.000 1.296 109 A HN 0.777 nan 8.150 nan 0.000 0.423 110 E N -0.333 119.756 120.200 -0.186 0.000 2.112 110 E HA -0.036 4.314 4.350 0.000 0.000 0.190 110 E C -0.775 175.676 176.600 -0.250 0.000 0.979 110 E CA 1.418 57.558 56.400 -0.434 0.000 0.814 110 E CB 0.083 29.215 29.700 -0.947 0.000 0.762 110 E HN 0.566 nan 8.360 nan 0.000 0.460 111 Y N 0.543 120.658 120.300 -0.308 0.000 2.441 111 Y HA 0.245 4.795 4.550 0.000 0.000 0.334 111 Y C -1.366 174.342 175.900 -0.320 0.000 1.061 111 Y CA -0.885 57.052 58.100 -0.272 0.000 1.032 111 Y CB 1.124 39.430 38.460 -0.256 0.000 1.266 111 Y HN -0.266 nan 8.280 nan 0.000 0.441 112 Q N 5.199 124.485 119.800 -0.857 0.000 2.293 112 Q HA 0.336 4.677 4.340 0.000 0.000 0.261 112 Q C -0.182 175.225 176.000 -0.989 0.000 0.960 112 Q CA -0.706 54.619 55.803 -0.796 0.000 0.882 112 Q CB 2.340 30.710 28.738 -0.613 0.000 1.275 112 Q HN 0.838 nan 8.270 nan 0.000 0.445 113 Q N 0.415 119.766 119.800 -0.749 0.000 2.384 113 Q HA 0.206 4.546 4.340 0.000 0.000 0.207 113 Q C 0.185 176.023 176.000 -0.270 0.000 0.904 113 Q CA 0.287 55.762 55.803 -0.545 0.000 0.933 113 Q CB 0.825 29.319 28.738 -0.406 0.000 1.077 113 Q HN 0.607 nan 8.270 nan 0.000 0.522 114 A N 0.751 123.431 122.820 -0.234 0.000 3.234 114 A HA 0.468 4.788 4.320 0.000 0.000 0.247 114 A C 0.211 177.730 177.584 -0.109 0.000 0.938 114 A CA -0.406 51.555 52.037 -0.126 0.000 1.039 114 A CB 0.152 19.099 19.000 -0.088 0.000 1.197 114 A HN 0.174 nan 8.150 nan 0.000 0.498 115 G N 0.979 109.701 108.800 -0.130 0.000 2.398 115 G HA2 0.455 4.416 3.960 0.000 0.000 0.246 115 G HA3 0.455 4.416 3.960 0.000 0.000 0.246 115 G C 0.178 175.105 174.900 0.045 0.000 1.289 115 G CA -0.266 44.797 45.100 -0.062 0.000 0.869 115 G HN 0.903 nan 8.290 nan 0.000 0.543 116 R N 1.085 121.608 120.500 0.039 0.000 2.888 116 R HA 0.848 5.188 4.340 0.000 0.000 0.266 116 R C 0.061 176.390 176.300 0.048 0.000 1.020 116 R CA -0.717 55.416 56.100 0.055 0.000 0.963 116 R CB 1.644 31.949 30.300 0.008 0.000 1.197 116 R HN 0.613 nan 8.270 nan 0.000 0.481 117 G N 0.583 109.423 108.800 0.066 0.000 3.262 117 G HA2 0.472 4.432 3.960 0.000 0.000 0.229 117 G HA3 0.472 4.432 3.960 0.000 0.000 0.229 117 G C -0.940 173.966 174.900 0.010 0.000 1.280 117 G CA -1.206 43.916 45.100 0.037 0.000 0.951 117 G HN 0.419 nan 8.290 nan 0.000 0.589 118 R N -0.480 120.022 120.500 0.004 0.000 2.583 118 R HA 0.421 4.761 4.340 0.000 0.000 0.268 118 R C 0.298 176.601 176.300 0.004 0.000 1.101 118 R CA -0.508 55.585 56.100 -0.011 0.000 1.180 118 R CB 0.314 30.596 30.300 -0.029 0.000 1.128 118 R HN 0.534 nan 8.270 nan 0.000 0.568 119 R N 0.288 120.785 120.500 -0.006 0.000 3.387 119 R HA -0.239 4.101 4.340 0.000 0.000 0.254 119 R C 0.571 176.876 176.300 0.008 0.000 1.006 119 R CA 0.587 56.686 56.100 -0.001 0.000 0.677 119 R CB -2.127 28.172 30.300 -0.002 0.000 1.063 119 R HN 1.176 nan 8.270 nan 0.000 0.453 120 G N -0.156 108.649 108.800 0.008 0.000 2.175 120 G HA2 -0.406 3.555 3.960 0.000 0.000 0.265 120 G HA3 -0.406 3.555 3.960 0.000 0.000 0.265 120 G C 0.419 175.333 174.900 0.023 0.000 0.979 120 G CA 0.902 46.009 45.100 0.012 0.000 0.663 120 G HN 0.495 nan 8.290 nan 0.000 0.533 121 R N -0.265 120.257 120.500 0.036 0.000 2.707 121 R HA 0.474 4.814 4.340 0.000 0.000 0.270 121 R C 0.469 176.816 176.300 0.077 0.000 1.083 121 R CA -0.128 56.006 56.100 0.057 0.000 1.182 121 R CB 0.425 30.771 30.300 0.078 0.000 1.084 121 R HN -0.000 nan 8.270 nan 0.000 0.528 122 K N 1.262 121.714 120.400 0.086 0.000 2.138 122 K HA 0.185 4.506 4.320 0.000 0.000 0.263 122 K C -1.140 175.569 176.600 0.183 0.000 0.965 122 K CA -0.342 56.005 56.287 0.099 0.000 0.868 122 K CB 1.467 33.997 32.500 0.050 0.000 1.083 122 K HN 0.603 nan 8.250 nan 0.000 0.443 123 W N 6.073 127.363 121.300 -0.016 0.000 2.362 123 W HA 0.187 4.847 4.660 0.000 0.000 0.316 123 W C -1.127 175.392 176.519 0.001 0.000 1.024 123 W CA -0.973 56.370 57.345 -0.003 0.000 1.270 123 W CB 0.490 29.927 29.460 -0.039 0.000 1.273 123 W HN 0.403 nan 8.180 nan 0.000 0.424 124 F N 4.997 124.582 119.950 -0.609 0.000 2.571 124 F HA 0.048 4.575 4.527 0.000 0.000 0.390 124 F C 0.227 175.774 175.800 -0.423 0.000 1.043 124 F CA 1.165 58.882 58.000 -0.472 0.000 1.164 124 F CB 0.667 39.363 39.000 -0.506 0.000 1.049 124 F HN 0.132 nan 8.300 nan 0.000 0.552 125 S N 7.695 122.958 115.700 -0.728 0.000 2.272 125 S HA 0.213 4.683 4.470 0.000 0.000 0.207 125 S C -2.609 171.728 174.600 -0.438 0.000 1.336 125 S CA -0.978 56.794 58.200 -0.713 0.000 1.259 125 S CB 0.058 62.675 63.200 -0.971 0.000 1.130 125 S HN 0.459 nan 8.310 nan 0.000 0.444 126 P HA -0.041 nan 4.420 nan 0.000 0.264 126 P C 0.004 177.418 177.300 0.190 0.000 1.183 126 P CA -0.181 62.809 63.100 -0.183 0.000 0.763 126 P CB 0.245 31.754 31.700 -0.318 0.000 0.807 127 F N 3.533 123.489 119.950 0.010 0.000 2.593 127 F HA 0.199 4.726 4.527 0.000 0.000 0.393 127 F C 1.634 177.468 175.800 0.056 0.000 1.037 127 F CA 1.715 59.727 58.000 0.021 0.000 1.195 127 F CB -0.653 38.225 39.000 -0.203 0.000 1.034 127 F HN 0.743 nan 8.300 nan 0.000 0.552 128 G N 3.726 112.371 108.800 -0.259 0.000 2.196 128 G HA2 -0.353 3.607 3.960 0.000 0.000 0.268 128 G HA3 -0.353 3.607 3.960 0.000 0.000 0.268 128 G C 0.984 175.865 174.900 -0.033 0.000 0.975 128 G CA 0.599 45.611 45.100 -0.146 0.000 0.648 128 G HN 1.393 nan 8.290 nan 0.000 0.538 129 A N -0.815 122.003 122.820 -0.005 0.000 2.030 129 A HA 0.399 4.719 4.320 0.000 0.000 0.215 129 A C 1.241 178.768 177.584 -0.096 0.000 1.164 129 A CA 1.502 53.532 52.037 -0.012 0.000 0.697 129 A CB 0.044 19.066 19.000 0.035 0.000 0.827 129 A HN 0.504 nan 8.150 nan 0.000 0.457 130 N N -1.616 116.922 118.700 -0.271 0.000 3.038 130 N HA 0.382 5.122 4.740 0.000 0.000 0.307 130 N C -1.499 173.586 175.510 -0.708 0.000 1.441 130 N CA -0.609 52.199 53.050 -0.403 0.000 0.772 130 N CB 0.883 39.186 38.487 -0.308 0.000 1.651 130 N HN 0.080 nan 8.380 nan 0.000 0.593 131 L N 1.961 122.877 121.223 -0.512 0.000 2.257 131 L HA 0.335 4.675 4.340 0.000 0.000 0.290 131 L C -1.209 175.403 176.870 -0.429 0.000 1.044 131 L CA -0.469 54.125 54.840 -0.410 0.000 0.810 131 L CB -0.067 41.885 42.059 -0.177 0.000 1.193 131 L HN 0.472 nan 8.230 nan 0.000 0.425 132 Y N 5.574 125.845 120.300 -0.049 0.000 2.712 132 Y HA 0.440 4.990 4.550 0.000 0.000 0.328 132 Y C -0.221 175.630 175.900 -0.081 0.000 0.995 132 Y CA -0.896 57.168 58.100 -0.061 0.000 1.283 132 Y CB 1.069 39.486 38.460 -0.071 0.000 1.092 132 Y HN 0.401 nan 8.280 nan 0.000 0.519 133 L N 1.773 123.015 121.223 0.031 0.000 2.386 133 L HA 0.895 5.235 4.340 0.000 0.000 0.271 133 L C -0.647 176.222 176.870 -0.002 0.000 0.993 133 L CA -0.083 54.755 54.840 -0.004 0.000 0.819 133 L CB 1.979 44.023 42.059 -0.025 0.000 1.294 133 L HN 0.357 nan 8.230 nan 0.000 0.414 134 S N 5.347 121.055 115.700 0.014 0.000 2.548 134 S HA 0.763 5.233 4.470 0.000 0.000 0.286 134 S C -1.027 173.618 174.600 0.075 0.000 1.098 134 S CA -0.626 57.596 58.200 0.036 0.000 0.930 134 S CB 1.784 65.017 63.200 0.054 0.000 1.070 134 S HN 0.772 nan 8.310 nan 0.000 0.480 135 M N 3.167 122.827 119.600 0.099 0.000 2.446 135 M HA 0.608 5.088 4.480 0.000 0.000 0.294 135 M C -1.989 174.446 176.300 0.225 0.000 1.158 135 M CA -0.766 54.630 55.300 0.160 0.000 0.899 135 M CB 1.550 34.230 32.600 0.133 0.000 1.687 135 M HN 0.707 nan 8.290 nan 0.000 0.455 136 F N 4.765 124.797 119.950 0.137 0.000 2.397 136 F HA 0.697 5.224 4.527 0.000 0.000 0.331 136 F C -1.760 174.185 175.800 0.243 0.000 1.090 136 F CA -0.059 58.023 58.000 0.137 0.000 1.065 136 F CB 1.048 40.085 39.000 0.062 0.000 1.184 136 F HN 0.645 nan 8.300 nan 0.000 0.499 137 W N 6.968 127.551 121.300 -1.194 0.000 3.256 137 W HA 0.394 5.054 4.660 0.001 0.000 0.324 137 W C -1.503 174.391 176.519 -1.042 0.000 1.196 137 W CA -0.940 55.914 57.345 -0.818 0.000 1.206 137 W CB 2.015 31.271 29.460 -0.340 0.000 1.385 137 W HN 0.535 nan 8.180 nan 0.000 0.522 138 R N 4.634 124.546 120.500 -0.980 0.000 2.278 138 R HA 0.380 4.720 4.340 0.000 0.000 0.322 138 R C -0.714 175.474 176.300 -0.186 0.000 1.058 138 R CA -0.191 55.642 56.100 -0.444 0.000 0.991 138 R CB 0.121 30.293 30.300 -0.215 0.000 1.140 138 R HN 0.472 nan 8.270 nan 0.000 0.518 139 L N 4.656 125.914 121.223 0.058 0.000 2.363 139 L HA 0.107 4.447 4.340 0.000 0.000 0.286 139 L C 0.791 177.699 176.870 0.062 0.000 1.106 139 L CA -0.223 54.719 54.840 0.170 0.000 0.859 139 L CB 1.019 43.182 42.059 0.173 0.000 1.223 139 L HN 0.692 nan 8.230 nan 0.000 0.446 140 E N 2.006 122.232 120.200 0.044 0.000 2.204 140 E HA -0.205 4.145 4.350 0.000 0.000 0.195 140 E C 1.192 177.794 176.600 0.004 0.000 0.990 140 E CA 1.068 57.475 56.400 0.011 0.000 0.821 140 E CB 0.144 29.846 29.700 0.003 0.000 0.750 140 E HN 0.714 nan 8.360 nan 0.000 0.477 141 Q N 0.106 119.906 119.800 -0.002 0.000 2.282 141 Q HA 0.350 4.690 4.340 0.000 0.000 0.205 141 Q C 0.883 176.883 176.000 -0.001 0.000 0.915 141 Q CA 0.294 56.086 55.803 -0.019 0.000 0.949 141 Q CB 0.168 28.869 28.738 -0.062 0.000 1.035 141 Q HN 0.072 nan 8.270 nan 0.000 0.484 142 G N 1.970 110.778 108.800 0.014 0.000 2.692 142 G HA2 -0.285 3.676 3.960 0.000 0.000 0.248 142 G HA3 -0.285 3.676 3.960 0.000 0.000 0.248 142 G C -2.060 172.856 174.900 0.028 0.000 1.340 142 G CA -0.344 44.767 45.100 0.019 0.000 0.896 142 G HN 0.244 nan 8.290 nan 0.000 0.570 143 P HA 0.032 nan 4.420 nan 0.000 0.218 143 P C 2.132 179.447 177.300 0.025 0.000 1.148 143 P CA 2.737 65.850 63.100 0.021 0.000 0.822 143 P CB -0.184 31.524 31.700 0.014 0.000 0.784 144 A N 0.166 123.000 122.820 0.023 0.000 2.024 144 A HA -0.085 4.236 4.320 0.000 0.000 0.220 144 A C 2.189 179.801 177.584 0.047 0.000 1.164 144 A CA 1.889 53.941 52.037 0.026 0.000 0.643 144 A CB -1.431 17.579 19.000 0.016 0.000 0.806 144 A HN 0.241 nan 8.150 nan 0.000 0.451 145 A N -0.927 121.930 122.820 0.062 0.000 2.251 145 A HA 0.515 4.835 4.320 0.000 0.000 0.209 145 A C 2.144 179.832 177.584 0.173 0.000 1.187 145 A CA 1.102 53.222 52.037 0.138 0.000 0.823 145 A CB -0.584 18.474 19.000 0.095 0.000 0.846 145 A HN 0.835 nan 8.150 nan 0.000 0.486 146 A N 0.358 123.222 122.820 0.073 0.000 1.883 146 A HA -0.129 4.191 4.320 0.000 0.000 0.217 146 A C 1.967 179.518 177.584 -0.054 0.000 1.186 146 A CA 1.704 53.749 52.037 0.013 0.000 0.624 146 A CB -0.489 18.504 19.000 -0.012 0.000 0.822 146 A HN 0.464 nan 8.150 nan 0.000 0.444 147 I N -0.098 120.443 120.570 -0.048 0.000 2.142 147 I HA -0.156 4.014 4.170 0.000 0.000 0.240 147 I C 2.552 178.576 176.117 -0.155 0.000 1.078 147 I CA 1.684 62.920 61.300 -0.107 0.000 1.343 147 I CB -0.553 37.422 38.000 -0.040 0.000 1.046 147 I HN 0.299 nan 8.210 nan 0.000 0.405 148 G N 0.034 108.786 108.800 -0.080 0.000 2.442 148 G HA2 -0.290 3.670 3.960 0.000 0.000 0.219 148 G HA3 -0.290 3.670 3.960 0.000 0.000 0.219 148 G C 1.760 176.261 174.900 -0.664 0.000 1.141 148 G CA 1.091 46.075 45.100 -0.194 0.000 0.763 148 G HN 0.459 nan 8.290 nan 0.000 0.554 149 L N 0.315 121.174 121.223 -0.607 0.000 2.017 149 L HA -0.030 4.311 4.340 0.000 0.000 0.208 149 L C 2.897 179.452 176.870 -0.525 0.000 1.073 149 L CA 1.992 56.356 54.840 -0.794 0.000 0.745 149 L CB -0.351 41.515 42.059 -0.321 0.000 0.894 149 L HN 0.181 nan 8.230 nan 0.000 0.432 150 S N -0.225 115.272 115.700 -0.339 0.000 2.370 150 S HA -0.160 4.310 4.470 0.000 0.000 0.226 150 S C 1.846 176.309 174.600 -0.229 0.000 1.033 150 S CA 1.701 59.746 58.200 -0.259 0.000 1.011 150 S CB -0.401 62.654 63.200 -0.242 0.000 0.852 150 S HN 0.434 nan 8.310 nan 0.000 0.457 151 L N 0.495 121.551 121.223 -0.278 0.000 2.056 151 L HA -0.062 4.279 4.340 0.000 0.000 0.207 151 L C 2.332 179.117 176.870 -0.143 0.000 1.078 151 L CA 0.810 55.551 54.840 -0.164 0.000 0.749 151 L CB -0.770 41.092 42.059 -0.329 0.000 0.901 151 L HN 0.197 nan 8.230 nan 0.000 0.433 152 V N 0.383 120.005 119.914 -0.487 0.000 2.287 152 V HA -0.307 3.813 4.120 0.000 0.000 0.248 152 V C 2.411 178.327 176.094 -0.296 0.000 1.053 152 V CA 1.953 63.876 62.300 -0.629 0.000 1.027 152 V CB -0.285 30.891 31.823 -1.079 0.000 0.646 152 V HN 0.241 nan 8.190 nan 0.000 0.447 153 I N 0.691 121.091 120.570 -0.282 0.000 2.151 153 I HA -0.238 3.933 4.170 0.000 0.000 0.243 153 I C 2.558 178.637 176.117 -0.064 0.000 1.080 153 I CA 2.047 63.246 61.300 -0.169 0.000 1.339 153 I CB -0.931 36.963 38.000 -0.177 0.000 1.039 153 I HN 0.365 nan 8.210 nan 0.000 0.409 154 G N 0.546 109.346 108.800 0.000 0.000 2.446 154 G HA2 -0.236 3.724 3.960 0.000 0.000 0.217 154 G HA3 -0.236 3.724 3.960 0.000 0.000 0.217 154 G C 1.703 176.638 174.900 0.059 0.000 1.168 154 G CA 1.032 46.176 45.100 0.073 0.000 0.771 154 G HN 0.392 nan 8.290 nan 0.000 0.551 155 I N 0.277 120.911 120.570 0.108 0.000 2.226 155 I HA -0.145 4.025 4.170 0.000 0.000 0.245 155 I C 2.748 178.908 176.117 0.071 0.000 1.100 155 I CA 0.464 61.826 61.300 0.103 0.000 1.374 155 I CB -0.273 37.868 38.000 0.235 0.000 1.057 155 I HN 0.040 nan 8.210 nan 0.000 0.413 156 V N 0.741 120.687 119.914 0.054 0.000 2.307 156 V HA -0.274 3.846 4.120 0.000 0.000 0.245 156 V C 2.495 178.596 176.094 0.011 0.000 1.045 156 V CA 1.793 64.117 62.300 0.039 0.000 1.024 156 V CB -0.462 31.368 31.823 0.011 0.000 0.651 156 V HN 0.357 nan 8.190 nan 0.000 0.449 157 M N -0.036 119.561 119.600 -0.005 0.000 2.117 157 M HA -0.157 4.324 4.480 0.000 0.000 0.262 157 M C 2.467 178.764 176.300 -0.004 0.000 1.065 157 M CA 2.130 57.424 55.300 -0.010 0.000 1.114 157 M CB -0.782 31.807 32.600 -0.019 0.000 1.361 157 M HN 0.407 nan 8.290 nan 0.000 0.408 158 A N 0.540 123.358 122.820 -0.003 0.000 1.917 158 A HA -0.210 4.111 4.320 0.000 0.000 0.219 158 A C 1.965 179.544 177.584 -0.009 0.000 1.182 158 A CA 1.983 54.013 52.037 -0.011 0.000 0.633 158 A CB -0.780 18.201 19.000 -0.031 0.000 0.819 158 A HN 0.554 nan 8.150 nan 0.000 0.448 159 E N -0.609 119.591 120.200 0.001 0.000 2.031 159 E HA -0.137 4.213 4.350 0.000 0.000 0.193 159 E C 2.025 178.626 176.600 0.001 0.000 0.994 159 E CA 1.331 57.733 56.400 0.003 0.000 0.800 159 E CB -0.322 29.388 29.700 0.017 0.000 0.752 159 E HN 0.355 nan 8.360 nan 0.000 0.447 160 V N 1.525 121.441 119.914 0.003 0.000 2.324 160 V HA -0.281 3.839 4.120 0.000 0.000 0.250 160 V C 2.242 178.334 176.094 -0.002 0.000 1.060 160 V CA 1.626 63.926 62.300 0.001 0.000 1.042 160 V CB -0.388 31.434 31.823 -0.001 0.000 0.650 160 V HN 0.283 nan 8.190 nan 0.000 0.450 161 L N -1.252 119.969 121.223 -0.004 0.000 2.179 161 L HA -0.027 4.313 4.340 0.000 0.000 0.208 161 L C 2.685 179.552 176.870 -0.005 0.000 1.096 161 L CA 0.975 55.813 54.840 -0.004 0.000 0.779 161 L CB -0.564 41.494 42.059 -0.002 0.000 0.922 161 L HN 0.185 nan 8.230 nan 0.000 0.443 162 R N 1.220 121.715 120.500 -0.008 0.000 2.115 162 R HA -0.148 4.192 4.340 0.000 0.000 0.230 162 R C 2.160 178.455 176.300 -0.008 0.000 1.111 162 R CA 1.273 57.366 56.100 -0.011 0.000 0.976 162 R CB -0.159 30.131 30.300 -0.016 0.000 0.870 162 R HN 0.428 nan 8.270 nan 0.000 0.445 163 K N 0.563 120.960 120.400 -0.006 0.000 2.504 163 K HA -0.030 4.290 4.320 0.000 0.000 0.195 163 K C 1.152 177.750 176.600 -0.003 0.000 1.036 163 K CA 0.979 57.264 56.287 -0.004 0.000 0.984 163 K CB 0.142 32.641 32.500 -0.002 0.000 0.788 163 K HN 0.162 nan 8.250 nan 0.000 0.488 164 L N 0.020 121.241 121.223 -0.003 0.000 2.910 164 L HA 0.382 4.722 4.340 0.000 0.000 0.252 164 L C 0.754 177.622 176.870 -0.003 0.000 1.195 164 L CA 0.113 54.952 54.840 -0.002 0.000 1.003 164 L CB 0.846 42.904 42.059 -0.002 0.000 1.328 164 L HN 0.599 nan 8.230 nan 0.000 0.540 165 G N 0.075 108.873 108.800 -0.004 0.000 2.336 165 G HA2 -0.183 3.777 3.960 0.000 0.000 0.194 165 G HA3 -0.183 3.777 3.960 0.000 0.000 0.194 165 G C 0.380 175.276 174.900 -0.008 0.000 0.999 165 G CA -0.193 44.903 45.100 -0.005 0.000 0.669 165 G HN 0.333 nan 8.290 nan 0.000 0.482 166 A N 0.885 123.700 122.820 -0.008 0.000 2.376 166 A HA 0.575 4.895 4.320 0.000 0.000 0.298 166 A C 0.986 178.561 177.584 -0.015 0.000 1.271 166 A CA 0.918 52.949 52.037 -0.010 0.000 0.926 166 A CB 0.310 19.306 19.000 -0.007 0.000 1.141 166 A HN 0.205 nan 8.150 nan 0.000 0.539 167 D N 2.057 122.446 120.400 -0.018 0.000 2.232 167 D HA -0.014 4.626 4.640 0.000 0.000 0.220 167 D C 0.819 177.101 176.300 -0.029 0.000 0.982 167 D CA 1.115 55.102 54.000 -0.022 0.000 0.892 167 D CB 0.189 40.976 40.800 -0.021 0.000 1.040 167 D HN 0.500 nan 8.370 nan 0.000 0.463 168 K N 0.534 120.915 120.400 -0.030 0.000 2.790 168 K HA 0.111 4.431 4.320 0.000 0.000 0.229 168 K C -0.201 176.378 176.600 -0.035 0.000 1.040 168 K CA -0.163 56.100 56.287 -0.039 0.000 1.211 168 K CB 0.438 32.914 32.500 -0.039 0.000 1.002 168 K HN -0.070 nan 8.250 nan 0.000 0.479 169 V N 0.952 120.848 119.914 -0.030 0.000 2.408 169 V HA 0.293 4.413 4.120 0.000 0.000 0.267 169 V C -0.375 175.696 176.094 -0.039 0.000 1.047 169 V CA -0.361 61.928 62.300 -0.018 0.000 0.937 169 V CB 0.424 32.241 31.823 -0.010 0.000 0.999 169 V HN 0.292 nan 8.190 nan 0.000 0.472 170 R N 4.040 124.520 120.500 -0.033 0.000 2.960 170 R HA 0.800 5.140 4.340 0.000 0.000 0.249 170 R C -0.860 175.412 176.300 -0.047 0.000 1.192 170 R CA -0.624 55.423 56.100 -0.089 0.000 1.035 170 R CB 2.156 32.365 30.300 -0.151 0.000 1.234 170 R HN 0.677 nan 8.270 nan 0.000 0.493 171 V N -1.477 118.341 119.914 -0.160 0.000 2.975 171 V HA 0.609 4.729 4.120 0.000 0.000 0.318 171 V C -0.386 175.755 176.094 0.079 0.000 1.077 171 V CA -0.899 61.343 62.300 -0.096 0.000 1.000 171 V CB 1.650 33.249 31.823 -0.372 0.000 1.066 171 V HN 0.628 nan 8.190 nan 0.000 0.452 172 K N 1.196 121.780 120.400 0.307 0.000 2.324 172 K HA 0.384 4.704 4.320 0.000 0.000 0.253 172 K C -1.678 175.242 176.600 0.532 0.000 0.932 172 K CA -0.639 55.925 56.287 0.461 0.000 0.799 172 K CB 2.005 34.769 32.500 0.439 0.000 1.154 172 K HN 0.880 nan 8.250 nan 0.000 0.425 173 W N 7.410 128.952 121.300 0.403 0.000 2.345 173 W HA 0.250 4.910 4.660 0.000 0.000 0.308 173 W C -2.041 174.533 176.519 0.091 0.000 1.273 173 W CA -1.659 55.870 57.345 0.307 0.000 1.243 173 W CB 1.181 30.779 29.460 0.230 0.000 1.260 173 W HN 0.465 nan 8.180 nan 0.000 0.509 174 P HA 0.148 nan 4.420 nan 0.000 0.282 174 P C -0.843 176.323 177.300 -0.223 0.000 1.327 174 P CA 0.348 63.005 63.100 -0.738 0.000 0.949 174 P CB 0.726 31.721 31.700 -1.173 0.000 1.445 175 N N 1.008 119.639 118.700 -0.115 0.000 2.277 175 N HA 0.327 5.067 4.740 0.000 0.000 0.286 175 N C -1.288 174.266 175.510 0.072 0.000 1.140 175 N CA 0.084 53.113 53.050 -0.035 0.000 0.799 175 N CB 1.767 40.190 38.487 -0.106 0.000 1.596 175 N HN -0.156 nan 8.380 nan 0.000 0.473 176 D N 0.341 120.787 120.400 0.077 0.000 10.674 176 D HA -0.069 4.571 4.640 0.000 0.000 0.314 176 D C -1.081 175.347 176.300 0.213 0.000 3.155 176 D CA 0.010 54.086 54.000 0.126 0.000 2.814 176 D CB -0.040 40.896 40.800 0.226 0.000 1.233 176 D HN 0.282 nan 8.370 nan 0.000 0.952 177 L N 1.010 122.305 121.223 0.119 0.000 2.329 177 L HA 0.628 4.968 4.340 0.000 0.000 0.279 177 L C -0.311 176.606 176.870 0.078 0.000 1.014 177 L CA -0.801 54.121 54.840 0.136 0.000 0.814 177 L CB 0.944 43.032 42.059 0.049 0.000 1.257 177 L HN 0.317 nan 8.230 nan 0.000 0.424 178 Y N 2.672 123.001 120.300 0.048 0.000 2.621 178 Y HA 0.776 5.326 4.550 0.000 0.000 0.334 178 Y C -0.406 175.486 175.900 -0.013 0.000 1.074 178 Y CA -0.951 57.171 58.100 0.037 0.000 1.149 178 Y CB 2.146 40.614 38.460 0.013 0.000 1.302 178 Y HN 0.372 nan 8.280 nan 0.000 0.501 179 L N 1.084 122.380 121.223 0.122 0.000 2.705 179 L HA 0.296 4.636 4.340 0.000 0.000 0.260 179 L C -0.727 176.160 176.870 0.027 0.000 0.921 179 L CA -0.423 54.441 54.840 0.040 0.000 0.948 179 L CB 1.699 43.766 42.059 0.012 0.000 1.427 179 L HN 0.798 nan 8.230 nan 0.000 0.432 180 Q N 2.748 122.549 119.800 0.000 0.000 2.480 180 Q HA -0.244 4.096 4.340 0.000 0.000 0.265 180 Q C -0.362 175.647 176.000 0.016 0.000 1.072 180 Q CA 1.188 56.984 55.803 -0.012 0.000 1.018 180 Q CB -0.938 27.783 28.738 -0.029 0.000 1.433 180 Q HN 0.906 nan 8.270 nan 0.000 0.513 181 D N -1.134 119.300 120.400 0.057 0.000 2.835 181 D HA -0.152 4.488 4.640 0.000 0.000 0.230 181 D C -0.546 175.933 176.300 0.297 0.000 1.130 181 D CA 1.415 55.498 54.000 0.139 0.000 0.738 181 D CB -0.356 40.468 40.800 0.039 0.000 1.090 181 D HN 0.420 nan 8.370 nan 0.000 0.433 182 R N 0.035 120.703 120.500 0.279 0.000 2.604 182 R HA 0.308 4.648 4.340 0.000 0.000 0.281 182 R C -0.145 176.040 176.300 -0.190 0.000 1.020 182 R CA -0.778 55.397 56.100 0.124 0.000 0.899 182 R CB 1.524 31.834 30.300 0.016 0.000 1.205 182 R HN -0.160 nan 8.270 nan 0.000 0.450 183 K N 2.181 122.340 120.400 -0.402 0.000 2.405 183 K HA -0.106 4.214 4.320 0.000 0.000 0.273 183 K C 0.767 177.293 176.600 -0.124 0.000 1.116 183 K CA 0.163 56.122 56.287 -0.546 0.000 1.155 183 K CB 0.374 32.797 32.500 -0.128 0.000 0.858 183 K HN 0.391 nan 8.250 nan 0.000 0.477 184 L N 3.645 124.791 121.223 -0.128 0.000 2.357 184 L HA 0.331 4.671 4.340 0.000 0.000 0.211 184 L C -0.114 176.832 176.870 0.127 0.000 1.075 184 L CA 0.898 55.761 54.840 0.038 0.000 0.830 184 L CB 0.530 42.597 42.059 0.014 0.000 0.996 184 L HN 0.540 nan 8.230 nan 0.000 0.467 185 A N -1.107 121.765 122.820 0.087 0.000 2.547 185 A HA 0.725 5.045 4.320 0.000 0.000 0.297 185 A C -0.475 177.093 177.584 -0.027 0.000 1.056 185 A CA -0.046 52.051 52.037 0.100 0.000 0.688 185 A CB 0.775 19.794 19.000 0.032 0.000 1.282 185 A HN 0.215 nan 8.150 nan 0.000 0.400 186 G N 0.321 108.931 108.800 -0.317 0.000 2.415 186 G HA2 0.608 4.568 3.960 0.000 0.000 0.327 186 G HA3 0.608 4.568 3.960 0.000 0.000 0.327 186 G C -1.164 173.455 174.900 -0.469 0.000 1.182 186 G CA -0.380 44.376 45.100 -0.572 0.000 0.924 186 G HN 0.544 nan 8.290 nan 0.000 0.470 187 I N 1.309 121.712 120.570 -0.279 0.000 2.436 187 I HA 0.362 4.532 4.170 0.000 0.000 0.289 187 I C -0.726 175.273 176.117 -0.198 0.000 1.010 187 I CA -0.643 60.526 61.300 -0.218 0.000 1.098 187 I CB 2.218 40.139 38.000 -0.130 0.000 1.266 187 I HN 0.332 nan 8.210 nan 0.000 0.434 188 L N 8.220 129.327 121.223 -0.194 0.000 2.345 188 L HA 0.602 4.942 4.340 0.000 0.000 0.274 188 L C -1.138 175.665 176.870 -0.111 0.000 0.999 188 L CA -0.384 54.366 54.840 -0.150 0.000 0.849 188 L CB 1.370 43.336 42.059 -0.154 0.000 1.220 188 L HN 0.311 nan 8.230 nan 0.000 0.422 189 V N 5.103 124.954 119.914 -0.105 0.000 2.385 189 V HA 0.412 4.533 4.120 0.000 0.000 0.269 189 V C 0.120 176.175 176.094 -0.065 0.000 1.043 189 V CA -0.428 61.820 62.300 -0.086 0.000 0.906 189 V CB 0.873 32.632 31.823 -0.107 0.000 0.995 189 V HN 0.749 nan 8.190 nan 0.000 0.467 190 E N 5.169 125.347 120.200 -0.038 0.000 2.235 190 E HA 0.868 5.219 4.350 0.000 0.000 0.265 190 E C -0.924 175.674 176.600 -0.004 0.000 0.940 190 E CA -0.829 55.559 56.400 -0.021 0.000 0.819 190 E CB 2.728 32.423 29.700 -0.009 0.000 1.206 190 E HN 0.619 nan 8.360 nan 0.000 0.409 191 L N -1.878 119.346 121.223 0.002 0.000 2.622 191 L HA 0.709 5.049 4.340 0.000 0.000 0.258 191 L C -1.026 175.858 176.870 0.022 0.000 0.996 191 L CA -0.845 54.004 54.840 0.015 0.000 0.858 191 L CB 2.214 44.274 42.059 0.002 0.000 1.449 191 L HN 0.567 nan 8.230 nan 0.000 0.411 192 T N -1.316 113.260 114.554 0.037 0.000 2.881 192 T HA 0.942 5.292 4.350 0.000 0.000 0.290 192 T C -0.211 174.509 174.700 0.034 0.000 1.000 192 T CA -0.012 62.108 62.100 0.033 0.000 0.978 192 T CB 1.455 70.346 68.868 0.039 0.000 0.997 192 T HN 1.363 nan 8.240 nan 0.000 0.443 193 G N 1.761 110.575 108.800 0.024 0.000 2.600 193 G HA2 0.666 4.626 3.960 0.000 0.000 0.293 193 G HA3 0.666 4.626 3.960 0.000 0.000 0.293 193 G C -2.013 172.897 174.900 0.015 0.000 1.408 193 G CA -1.221 43.892 45.100 0.022 0.000 0.782 193 G HN 0.779 nan 8.290 nan 0.000 0.482 194 K N 0.975 121.383 120.400 0.014 0.000 2.471 194 K HA 0.480 4.800 4.320 0.000 0.000 0.252 194 K C -0.199 176.406 176.600 0.008 0.000 0.938 194 K CA -0.741 55.551 56.287 0.009 0.000 0.796 194 K CB 2.052 34.556 32.500 0.008 0.000 1.161 194 K HN 0.774 nan 8.250 nan 0.000 0.425 195 T N -1.217 113.341 114.554 0.007 0.000 2.946 195 T HA 0.216 4.566 4.350 0.000 0.000 0.311 195 T C 1.204 175.907 174.700 0.003 0.000 1.063 195 T CA 0.611 62.715 62.100 0.005 0.000 1.139 195 T CB 0.614 69.485 68.868 0.005 0.000 0.994 195 T HN 0.928 nan 8.240 nan 0.000 0.547 196 G N 1.628 110.430 108.800 0.002 0.000 2.179 196 G HA2 -0.194 3.766 3.960 0.000 0.000 0.260 196 G HA3 -0.194 3.766 3.960 0.000 0.000 0.260 196 G C -0.146 174.755 174.900 0.001 0.000 0.977 196 G CA 0.328 45.429 45.100 0.000 0.000 0.641 196 G HN 1.064 nan 8.290 nan 0.000 0.533 197 D N -0.900 119.502 120.400 0.003 0.000 2.867 197 D HA 0.774 5.414 4.640 0.000 0.000 0.308 197 D C 0.486 176.790 176.300 0.007 0.000 1.202 197 D CA 0.479 54.481 54.000 0.004 0.000 1.035 197 D CB 0.843 41.646 40.800 0.005 0.000 1.427 197 D HN 0.771 nan 8.370 nan 0.000 0.570 198 A N -0.441 122.385 122.820 0.010 0.000 2.287 198 A HA 0.699 5.019 4.320 0.000 0.000 0.273 198 A C -0.446 177.150 177.584 0.021 0.000 1.091 198 A CA 0.152 52.198 52.037 0.014 0.000 0.817 198 A CB 0.423 19.430 19.000 0.012 0.000 1.069 198 A HN 0.522 nan 8.150 nan 0.000 0.492 199 A N 0.767 123.602 122.820 0.024 0.000 2.331 199 A HA 0.625 4.945 4.320 0.000 0.000 0.320 199 A C -0.688 176.905 177.584 0.015 0.000 1.138 199 A CA -0.569 51.484 52.037 0.025 0.000 0.790 199 A CB 0.754 19.770 19.000 0.027 0.000 1.206 199 A HN 0.758 nan 8.150 nan 0.000 0.470 200 Q N 1.166 120.991 119.800 0.041 0.000 2.303 200 Q HA 0.633 4.973 4.340 0.000 0.000 0.257 200 Q C -0.904 175.095 176.000 -0.000 0.000 0.941 200 Q CA 0.524 56.365 55.803 0.063 0.000 0.931 200 Q CB 1.280 30.181 28.738 0.270 0.000 1.215 200 Q HN 0.655 nan 8.270 nan 0.000 0.437 201 I N 1.784 122.233 120.570 -0.202 0.000 2.530 201 I HA 0.504 4.674 4.170 0.000 0.000 0.297 201 I C -0.839 175.225 176.117 -0.088 0.000 1.011 201 I CA -1.163 60.074 61.300 -0.106 0.000 1.107 201 I CB 2.025 39.988 38.000 -0.061 0.000 1.285 201 I HN 0.205 nan 8.210 nan 0.000 0.436 202 V N 6.968 126.901 119.914 0.031 0.000 2.407 202 V HA 0.441 4.561 4.120 0.000 0.000 0.291 202 V C -0.214 175.895 176.094 0.025 0.000 1.018 202 V CA -0.421 61.932 62.300 0.089 0.000 0.842 202 V CB 1.730 33.628 31.823 0.126 0.000 0.996 202 V HN 0.439 nan 8.190 nan 0.000 0.426 203 I N 4.343 124.925 120.570 0.021 0.000 2.321 203 I HA 0.636 4.806 4.170 0.000 0.000 0.291 203 I C 0.800 176.901 176.117 -0.026 0.000 0.998 203 I CA -0.011 61.273 61.300 -0.026 0.000 1.227 203 I CB 1.585 39.561 38.000 -0.040 0.000 1.368 203 I HN 0.681 nan 8.210 nan 0.000 0.466 204 G N 4.749 113.510 108.800 -0.065 0.000 2.478 204 G HA2 0.749 4.709 3.960 0.000 0.000 0.317 204 G HA3 0.749 4.709 3.960 0.000 0.000 0.317 204 G C -1.129 173.688 174.900 -0.138 0.000 1.259 204 G CA -0.516 44.534 45.100 -0.084 0.000 0.933 204 G HN 0.733 nan 8.290 nan 0.000 0.478 205 A N 1.525 124.275 122.820 -0.116 0.000 2.343 205 A HA 0.845 5.165 4.320 0.000 0.000 0.308 205 A C 0.152 177.664 177.584 -0.121 0.000 1.092 205 A CA -0.332 51.618 52.037 -0.144 0.000 0.751 205 A CB 1.718 20.663 19.000 -0.092 0.000 1.203 205 A HN 1.399 nan 8.150 nan 0.000 0.452 206 G N 2.281 110.948 108.800 -0.222 0.000 2.671 206 G HA2 0.544 4.504 3.960 0.000 0.000 0.318 206 G HA3 0.544 4.504 3.960 0.000 0.000 0.318 206 G C -0.527 174.455 174.900 0.138 0.000 1.250 206 G CA -0.281 44.818 45.100 -0.002 0.000 1.028 206 G HN 0.652 nan 8.290 nan 0.000 0.501 207 I N 2.316 122.949 120.570 0.105 0.000 2.312 207 I HA 0.144 4.314 4.170 0.000 0.000 0.290 207 I C -0.504 175.684 176.117 0.118 0.000 1.008 207 I CA -1.077 60.281 61.300 0.096 0.000 1.226 207 I CB 1.260 39.267 38.000 0.011 0.000 1.371 207 I HN 0.243 nan 8.210 nan 0.000 0.468 208 N N 7.469 126.287 118.700 0.197 0.000 2.416 208 N HA 0.207 4.947 4.740 0.000 0.000 0.265 208 N C 0.129 175.705 175.510 0.109 0.000 1.195 208 N CA 0.296 53.453 53.050 0.178 0.000 0.943 208 N CB 1.396 40.033 38.487 0.250 0.000 1.115 208 N HN 0.653 nan 8.380 nan 0.000 0.481 209 M N 0.823 120.461 119.600 0.063 0.000 3.125 209 M HA 0.231 4.712 4.480 0.000 0.000 0.207 209 M C 1.445 177.780 176.300 0.058 0.000 1.574 209 M CA 0.357 55.681 55.300 0.040 0.000 1.430 209 M CB 0.003 32.597 32.600 -0.010 0.000 0.998 209 M HN 0.503 nan 8.290 nan 0.000 0.574 210 A N -0.163 122.683 122.820 0.043 0.000 2.345 210 A HA 0.345 4.665 4.320 0.000 0.000 0.225 210 A C 0.809 178.443 177.584 0.084 0.000 1.243 210 A CA -0.334 51.736 52.037 0.055 0.000 0.875 210 A CB -0.392 18.626 19.000 0.031 0.000 0.929 210 A HN 0.481 nan 8.150 nan 0.000 0.502 211 M N 0.085 119.751 119.600 0.111 0.000 2.250 211 M HA 0.070 4.550 4.480 0.000 0.000 0.337 211 M C 0.953 177.373 176.300 0.200 0.000 1.161 211 M CA 0.660 56.035 55.300 0.126 0.000 1.088 211 M CB 0.512 33.179 32.600 0.111 0.000 1.639 211 M HN 0.373 nan 8.290 nan 0.000 0.447 212 R N 1.843 122.437 120.500 0.157 0.000 2.243 212 R HA 0.294 4.635 4.340 0.000 0.000 0.193 212 R C -0.134 176.311 176.300 0.242 0.000 0.933 212 R CA 0.378 56.594 56.100 0.193 0.000 1.105 212 R CB 0.695 31.052 30.300 0.095 0.000 1.169 212 R HN 0.591 nan 8.270 nan 0.000 0.599 213 R N -0.001 120.560 120.500 0.100 0.000 2.795 213 R HA 0.597 4.937 4.340 0.000 0.000 0.275 213 R C -1.342 174.838 176.300 -0.199 0.000 0.981 213 R CA -0.805 55.318 56.100 0.038 0.000 0.917 213 R CB 2.768 33.086 30.300 0.030 0.000 1.202 213 R HN -0.168 nan 8.270 nan 0.000 0.469 214 V N 0.921 120.599 119.914 -0.394 0.000 3.001 214 V HA 0.220 4.340 4.120 0.000 0.000 0.314 214 V C -0.656 175.059 176.094 -0.631 0.000 1.099 214 V CA -0.793 61.048 62.300 -0.764 0.000 0.989 214 V CB 2.463 33.467 31.823 -1.366 0.000 1.040 214 V HN 0.679 nan 8.190 nan 0.000 0.434 215 E N 2.190 121.813 120.200 -0.961 0.000 1.996 215 E HA 0.138 4.488 4.350 0.000 0.000 0.280 215 E C 0.194 176.538 176.600 -0.427 0.000 1.092 215 E CA -0.132 55.914 56.400 -0.589 0.000 0.862 215 E CB 1.195 30.533 29.700 -0.603 0.000 1.066 215 E HN 0.577 nan 8.360 nan 0.000 0.396 216 E N 1.002 121.055 120.200 -0.245 0.000 2.197 216 E HA -0.266 4.084 4.350 0.000 0.000 0.205 216 E C 1.810 178.331 176.600 -0.132 0.000 1.029 216 E CA 2.107 58.419 56.400 -0.146 0.000 0.828 216 E CB 0.047 29.704 29.700 -0.072 0.000 0.737 216 E HN 0.456 nan 8.360 nan 0.000 0.464 217 S N -1.549 114.069 115.700 -0.137 0.000 2.558 217 S HA 0.045 4.515 4.470 0.000 0.000 0.217 217 S C 1.727 176.258 174.600 -0.115 0.000 0.975 217 S CA 0.412 58.553 58.200 -0.098 0.000 0.912 217 S CB 0.402 63.562 63.200 -0.068 0.000 0.776 217 S HN 0.077 nan 8.310 nan 0.000 0.526 218 V N 0.706 120.502 119.914 -0.197 0.000 2.795 218 V HA 0.239 4.359 4.120 0.000 0.000 0.243 218 V C 0.686 176.657 176.094 -0.205 0.000 1.069 218 V CA 0.481 62.667 62.300 -0.189 0.000 1.089 218 V CB 0.187 31.872 31.823 -0.230 0.000 0.756 218 V HN 0.445 nan 8.190 nan 0.000 0.471 219 V N 3.741 123.485 119.914 -0.283 0.000 2.235 219 V HA 0.266 4.386 4.120 0.000 0.000 0.266 219 V C 0.949 176.989 176.094 -0.090 0.000 1.055 219 V CA -0.396 61.771 62.300 -0.221 0.000 0.844 219 V CB 0.513 32.097 31.823 -0.398 0.000 1.097 219 V HN 0.584 nan 8.190 nan 0.000 0.453 220 N N 2.983 121.664 118.700 -0.032 0.000 2.251 220 N HA -0.132 4.608 4.740 0.000 0.000 0.181 220 N C 1.384 176.934 175.510 0.066 0.000 1.019 220 N CA 0.606 53.664 53.050 0.014 0.000 0.862 220 N CB 0.175 38.668 38.487 0.010 0.000 0.992 220 N HN 0.616 nan 8.380 nan 0.000 0.429 221 Q N 0.930 120.777 119.800 0.077 0.000 2.065 221 Q HA -0.083 4.257 4.340 0.000 0.000 0.213 221 Q C 0.355 176.445 176.000 0.149 0.000 1.012 221 Q CA 1.872 57.745 55.803 0.117 0.000 0.876 221 Q CB -0.449 28.366 28.738 0.128 0.000 0.954 221 Q HN 0.656 nan 8.270 nan 0.000 0.413 222 G N -0.055 108.874 108.800 0.215 0.000 3.239 222 G HA2 0.034 3.994 3.960 0.000 0.000 0.666 222 G HA3 0.034 3.994 3.960 0.000 0.000 0.666 222 G C -0.993 174.039 174.900 0.220 0.000 1.313 222 G CA -0.311 44.903 45.100 0.189 0.000 1.001 222 G HN 0.260 nan 8.290 nan 0.000 0.573 223 W N 1.574 122.863 121.300 -0.019 0.000 3.207 223 W HA 0.920 5.580 4.660 0.000 0.000 0.326 223 W C -0.645 175.866 176.519 -0.013 0.000 1.190 223 W CA -1.892 55.435 57.345 -0.030 0.000 1.011 223 W CB 1.204 30.632 29.460 -0.054 0.000 1.511 223 W HN 0.967 nan 8.180 nan 0.000 0.606 224 I N 0.866 121.492 120.570 0.094 0.000 2.897 224 I HA 0.419 4.590 4.170 0.000 0.000 0.299 224 I C -1.046 175.152 176.117 0.136 0.000 1.527 224 I CA -0.290 60.976 61.300 -0.056 0.000 0.979 224 I CB 2.396 40.336 38.000 -0.101 0.000 1.360 224 I HN 0.635 nan 8.210 nan 0.000 0.495 225 T N 2.816 117.421 114.554 0.084 0.000 2.916 225 T HA 0.483 4.834 4.350 0.000 0.000 0.292 225 T C 0.908 175.643 174.700 0.058 0.000 1.064 225 T CA -0.881 61.293 62.100 0.123 0.000 1.011 225 T CB 1.742 70.716 68.868 0.176 0.000 1.152 225 T HN 0.534 nan 8.240 nan 0.000 0.510 226 L N 0.345 121.602 121.223 0.056 0.000 2.093 226 L HA -0.092 4.248 4.340 0.000 0.000 0.208 226 L C 3.112 179.997 176.870 0.025 0.000 1.085 226 L CA 1.269 56.127 54.840 0.030 0.000 0.755 226 L CB -0.555 41.518 42.059 0.023 0.000 0.904 226 L HN 0.822 nan 8.230 nan 0.000 0.435 227 Q N 0.041 119.864 119.800 0.038 0.000 2.197 227 Q HA -0.286 4.054 4.340 0.000 0.000 0.207 227 Q C 1.959 177.972 176.000 0.021 0.000 0.984 227 Q CA 1.833 57.656 55.803 0.033 0.000 0.869 227 Q CB 0.029 28.796 28.738 0.049 0.000 0.906 227 Q HN 0.507 nan 8.270 nan 0.000 0.426 228 E N -0.954 119.255 120.200 0.014 0.000 2.435 228 E HA -0.040 4.310 4.350 0.000 0.000 0.195 228 E C 1.453 178.043 176.600 -0.017 0.000 1.029 228 E CA 0.498 56.890 56.400 -0.013 0.000 0.865 228 E CB 0.167 29.838 29.700 -0.049 0.000 0.833 228 E HN 0.326 nan 8.360 nan 0.000 0.510 229 A N 0.358 123.174 122.820 -0.007 0.000 1.935 229 A HA 0.219 4.540 4.320 0.000 0.000 0.214 229 A C 1.863 179.443 177.584 -0.006 0.000 1.178 229 A CA 1.173 53.204 52.037 -0.009 0.000 0.640 229 A CB -0.105 18.893 19.000 -0.003 0.000 0.825 229 A HN 0.452 nan 8.150 nan 0.000 0.447 230 G N -1.545 107.255 108.800 -0.000 0.000 2.276 230 G HA2 0.077 4.037 3.960 0.000 0.000 0.177 230 G HA3 0.077 4.037 3.960 0.000 0.000 0.177 230 G C -0.065 174.838 174.900 0.005 0.000 1.017 230 G CA 0.003 45.104 45.100 0.002 0.000 0.750 230 G HN 1.301 nan 8.290 nan 0.000 0.506 231 I N -1.227 119.347 120.570 0.007 0.000 2.530 231 I HA 0.767 4.937 4.170 0.000 0.000 0.297 231 I C -1.066 175.057 176.117 0.010 0.000 1.011 231 I CA -1.601 59.703 61.300 0.007 0.000 1.107 231 I CB 1.812 39.815 38.000 0.004 0.000 1.285 231 I HN -0.088 nan 8.210 nan 0.000 0.436 232 N N 6.646 125.351 118.700 0.009 0.000 2.696 232 N HA 0.325 5.065 4.740 0.000 0.000 0.246 232 N C -1.424 174.088 175.510 0.005 0.000 1.057 232 N CA -0.388 52.667 53.050 0.009 0.000 0.867 232 N CB 1.376 39.871 38.487 0.013 0.000 1.141 232 N HN 0.432 nan 8.380 nan 0.000 0.517 233 L N 1.434 122.657 121.223 -0.000 0.000 2.312 233 L HA 0.220 4.560 4.340 0.000 0.000 0.281 233 L C 0.714 177.578 176.870 -0.010 0.000 1.070 233 L CA -0.381 54.456 54.840 -0.005 0.000 0.805 233 L CB 0.700 42.753 42.059 -0.009 0.000 1.174 233 L HN 0.339 nan 8.230 nan 0.000 0.434 234 D N 3.093 123.488 120.400 -0.008 0.000 2.412 234 D HA -0.016 4.624 4.640 0.000 0.000 0.257 234 D C 1.279 177.565 176.300 -0.023 0.000 1.217 234 D CA 0.240 54.234 54.000 -0.011 0.000 0.897 234 D CB 0.752 41.549 40.800 -0.005 0.000 1.132 234 D HN 0.418 nan 8.370 nan 0.000 0.493 235 R N 3.123 123.600 120.500 -0.037 0.000 2.103 235 R HA -0.217 4.123 4.340 0.000 0.000 0.242 235 R C 1.709 177.981 176.300 -0.047 0.000 1.142 235 R CA 1.740 57.805 56.100 -0.057 0.000 0.960 235 R CB -0.185 30.061 30.300 -0.090 0.000 0.858 235 R HN 0.562 nan 8.270 nan 0.000 0.439 236 N N -0.741 117.937 118.700 -0.036 0.000 2.104 236 N HA -0.146 4.594 4.740 0.000 0.000 0.190 236 N C 1.560 177.059 175.510 -0.018 0.000 1.024 236 N CA 1.783 54.817 53.050 -0.026 0.000 0.853 236 N CB -0.065 38.412 38.487 -0.017 0.000 1.008 236 N HN 0.154 nan 8.380 nan 0.000 0.424 237 T N 0.895 115.440 114.554 -0.014 0.000 2.701 237 T HA -0.092 4.258 4.350 0.000 0.000 0.263 237 T C 1.797 176.490 174.700 -0.010 0.000 1.040 237 T CA 0.700 62.795 62.100 -0.008 0.000 1.147 237 T CB -0.326 68.538 68.868 -0.005 0.000 0.865 237 T HN 0.114 nan 8.240 nan 0.000 0.426 238 L N 1.091 122.304 121.223 -0.017 0.000 2.191 238 L HA 0.139 4.479 4.340 0.000 0.000 0.212 238 L C 2.395 179.252 176.870 -0.021 0.000 1.103 238 L CA 1.422 56.251 54.840 -0.019 0.000 0.769 238 L CB -0.724 41.320 42.059 -0.025 0.000 0.908 238 L HN 0.209 nan 8.230 nan 0.000 0.438 239 A N -0.601 122.204 122.820 -0.025 0.000 1.897 239 A HA 0.034 4.354 4.320 0.000 0.000 0.215 239 A C 2.465 180.044 177.584 -0.008 0.000 1.181 239 A CA 1.310 53.333 52.037 -0.023 0.000 0.620 239 A CB -1.023 17.958 19.000 -0.031 0.000 0.821 239 A HN 0.519 nan 8.150 nan 0.000 0.443 240 A N -0.406 122.411 122.820 -0.005 0.000 1.859 240 A HA -0.250 4.070 4.320 0.000 0.000 0.217 240 A C 2.282 179.871 177.584 0.009 0.000 1.198 240 A CA 2.199 54.239 52.037 0.005 0.000 0.629 240 A CB -0.643 18.359 19.000 0.004 0.000 0.830 240 A HN 0.533 nan 8.150 nan 0.000 0.446 241 M N -0.838 118.764 119.600 0.004 0.000 2.267 241 M HA -0.079 4.401 4.480 0.000 0.000 0.263 241 M C 1.821 178.124 176.300 0.005 0.000 1.063 241 M CA 1.255 56.558 55.300 0.005 0.000 1.090 241 M CB -0.223 32.378 32.600 0.002 0.000 1.392 241 M HN 0.453 nan 8.290 nan 0.000 0.422 242 L N -0.941 120.282 121.223 0.000 0.000 2.102 242 L HA -0.119 4.221 4.340 0.000 0.000 0.202 242 L C 2.148 179.021 176.870 0.006 0.000 1.076 242 L CA 0.895 55.733 54.840 -0.003 0.000 0.761 242 L CB -0.427 41.624 42.059 -0.012 0.000 0.921 242 L HN 0.279 nan 8.230 nan 0.000 0.444 243 I N -0.339 120.241 120.570 0.017 0.000 2.226 243 I HA -0.306 3.864 4.170 0.000 0.000 0.245 243 I C 2.796 178.941 176.117 0.047 0.000 1.100 243 I CA 1.185 62.508 61.300 0.039 0.000 1.374 243 I CB -0.350 37.677 38.000 0.046 0.000 1.057 243 I HN 0.211 nan 8.210 nan 0.000 0.413 244 R N 1.105 121.628 120.500 0.038 0.000 2.082 244 R HA -0.204 4.136 4.340 0.000 0.000 0.234 244 R C 2.260 178.582 176.300 0.037 0.000 1.136 244 R CA 1.859 57.984 56.100 0.042 0.000 0.935 244 R CB -0.169 30.149 30.300 0.031 0.000 0.842 244 R HN 0.319 nan 8.270 nan 0.000 0.430 245 E N 0.592 120.805 120.200 0.022 0.000 2.077 245 E HA -0.203 4.147 4.350 0.000 0.000 0.193 245 E C 2.208 178.806 176.600 -0.004 0.000 0.989 245 E CA 1.231 57.640 56.400 0.015 0.000 0.800 245 E CB -0.184 29.523 29.700 0.011 0.000 0.746 245 E HN 0.449 nan 8.360 nan 0.000 0.452 246 L N 0.359 121.568 121.223 -0.023 0.000 2.093 246 L HA -0.100 4.240 4.340 0.000 0.000 0.208 246 L C 2.827 179.624 176.870 -0.121 0.000 1.085 246 L CA 0.851 55.639 54.840 -0.087 0.000 0.755 246 L CB -0.365 41.642 42.059 -0.088 0.000 0.904 246 L HN 0.037 nan 8.230 nan 0.000 0.435 247 R N 0.167 120.667 120.500 -0.001 0.000 2.105 247 R HA -0.181 4.159 4.340 0.000 0.000 0.239 247 R C 2.284 178.623 176.300 0.065 0.000 1.135 247 R CA 1.500 57.661 56.100 0.101 0.000 0.967 247 R CB -0.164 30.264 30.300 0.214 0.000 0.861 247 R HN 0.369 nan 8.270 nan 0.000 0.442 248 A N 0.221 123.070 122.820 0.048 0.000 1.898 248 A HA 0.031 4.351 4.320 0.000 0.000 0.214 248 A C 2.256 179.867 177.584 0.046 0.000 1.183 248 A CA 1.216 53.291 52.037 0.063 0.000 0.622 248 A CB -0.526 18.509 19.000 0.058 0.000 0.824 248 A HN 0.463 nan 8.150 nan 0.000 0.444 249 A N -0.167 122.663 122.820 0.016 0.000 1.933 249 A HA -0.016 4.304 4.320 0.000 0.000 0.218 249 A C 2.125 179.715 177.584 0.010 0.000 1.175 249 A CA 1.482 53.562 52.037 0.071 0.000 0.628 249 A CB -0.512 18.520 19.000 0.054 0.000 0.814 249 A HN 0.470 nan 8.150 nan 0.000 0.444 250 L N -1.565 119.519 121.223 -0.232 0.000 2.131 250 L HA -0.085 4.256 4.340 0.000 0.000 0.206 250 L C 2.508 179.329 176.870 -0.082 0.000 1.087 250 L CA 1.323 55.930 54.840 -0.388 0.000 0.767 250 L CB -0.548 40.733 42.059 -1.297 0.000 0.917 250 L HN 0.416 nan 8.230 nan 0.000 0.441 251 E N 0.437 120.652 120.200 0.024 0.000 2.130 251 E HA -0.263 4.087 4.350 0.000 0.000 0.196 251 E C 2.188 178.891 176.600 0.172 0.000 0.998 251 E CA 1.153 57.700 56.400 0.246 0.000 0.806 251 E CB 0.007 29.849 29.700 0.236 0.000 0.738 251 E HN 0.268 nan 8.360 nan 0.000 0.459 252 L N 0.052 121.367 121.223 0.153 0.000 2.179 252 L HA -0.078 4.262 4.340 0.000 0.000 0.208 252 L C 1.985 178.993 176.870 0.231 0.000 1.096 252 L CA 1.273 56.214 54.840 0.169 0.000 0.779 252 L CB -0.443 41.718 42.059 0.171 0.000 0.922 252 L HN 0.253 nan 8.230 nan 0.000 0.443 253 F N 1.099 121.101 119.950 0.087 0.000 2.407 253 F HA -0.082 4.445 4.527 0.000 0.000 0.299 253 F C 2.168 177.991 175.800 0.040 0.000 1.097 253 F CA 1.002 59.040 58.000 0.063 0.000 1.422 253 F CB -0.067 38.864 39.000 -0.114 0.000 1.067 253 F HN 0.142 nan 8.300 nan 0.000 0.539 254 E N 0.008 120.155 120.200 -0.087 0.000 2.107 254 E HA -0.201 4.149 4.350 0.000 0.000 0.191 254 E C 2.028 178.559 176.600 -0.116 0.000 0.982 254 E CA 1.300 57.608 56.400 -0.154 0.000 0.809 254 E CB -0.221 29.524 29.700 0.075 0.000 0.756 254 E HN 0.622 nan 8.360 nan 0.000 0.459 255 Q N 0.065 119.853 119.800 -0.018 0.000 2.245 255 Q HA -0.075 4.265 4.340 0.000 0.000 0.201 255 Q C 1.086 177.082 176.000 -0.007 0.000 0.955 255 Q CA 0.878 56.681 55.803 -0.001 0.000 0.870 255 Q CB 0.266 29.026 28.738 0.038 0.000 0.945 255 Q HN 0.164 nan 8.270 nan 0.000 0.461 256 E N -1.231 118.973 120.200 0.007 0.000 2.676 256 E HA 0.189 4.539 4.350 0.000 0.000 0.225 256 E C 0.139 176.765 176.600 0.044 0.000 0.944 256 E CA 0.229 56.650 56.400 0.034 0.000 1.156 256 E CB 1.369 31.115 29.700 0.076 0.000 1.117 256 E HN 0.340 nan 8.360 nan 0.000 0.523 257 G N 0.965 109.740 108.800 -0.041 0.000 2.645 257 G HA2 -0.346 3.614 3.960 0.000 0.000 0.239 257 G HA3 -0.346 3.614 3.960 0.000 0.000 0.239 257 G C 0.547 175.672 174.900 0.375 0.000 1.331 257 G CA -0.132 44.953 45.100 -0.025 0.000 0.890 257 G HN 0.155 nan 8.290 nan 0.000 0.572 258 L N 0.943 122.394 121.223 0.381 0.000 2.275 258 L HA 0.028 4.368 4.340 0.000 0.000 0.215 258 L C 3.406 180.488 176.870 0.353 0.000 1.119 258 L CA 1.820 56.889 54.840 0.382 0.000 0.790 258 L CB -1.006 41.181 42.059 0.213 0.000 0.919 258 L HN 0.965 nan 8.230 nan 0.000 0.443 259 A N 1.522 124.478 122.820 0.227 0.000 1.906 259 A HA -0.241 4.079 4.320 0.000 0.000 0.222 259 A C -0.260 177.399 177.584 0.124 0.000 1.282 259 A CA 2.433 54.557 52.037 0.146 0.000 0.675 259 A CB -2.127 16.929 19.000 0.092 0.000 0.838 259 A HN 0.345 nan 8.150 nan 0.000 0.469 260 P HA -0.029 nan 4.420 nan 0.000 0.234 260 P C 0.189 177.343 177.300 -0.243 0.000 1.167 260 P CA 0.911 63.940 63.100 -0.119 0.000 0.763 260 P CB -0.133 31.417 31.700 -0.250 0.000 0.835 261 Y N -2.261 118.091 120.300 0.087 0.000 2.445 261 Y HA 0.185 4.735 4.550 0.000 0.000 0.247 261 Y C 2.094 178.076 175.900 0.136 0.000 1.129 261 Y CA -0.247 57.915 58.100 0.103 0.000 1.251 261 Y CB -0.272 38.245 38.460 0.094 0.000 1.176 261 Y HN -0.199 nan 8.280 nan 0.000 0.522 262 L N -0.043 121.324 121.223 0.240 0.000 2.012 262 L HA -0.275 4.065 4.340 0.000 0.000 0.210 262 L C 2.539 179.529 176.870 0.200 0.000 1.073 262 L CA 2.415 57.373 54.840 0.196 0.000 0.748 262 L CB -0.804 41.330 42.059 0.124 0.000 0.891 262 L HN 0.386 nan 8.230 nan 0.000 0.431 263 S N -0.461 115.323 115.700 0.140 0.000 2.371 263 S HA -0.174 4.296 4.470 0.000 0.000 0.224 263 S C 2.018 176.695 174.600 0.128 0.000 1.029 263 S CA 0.516 58.785 58.200 0.114 0.000 0.978 263 S CB -0.274 62.963 63.200 0.061 0.000 0.833 263 S HN 0.319 nan 8.310 nan 0.000 0.466 264 R N -0.045 120.534 120.500 0.132 0.000 2.139 264 R HA -0.065 4.275 4.340 0.000 0.000 0.243 264 R C 2.171 178.559 176.300 0.147 0.000 1.145 264 R CA 1.682 57.853 56.100 0.118 0.000 0.976 264 R CB -0.433 29.943 30.300 0.126 0.000 0.866 264 R HN 0.690 nan 8.270 nan 0.000 0.449 265 W N 2.215 123.567 121.300 0.087 0.000 2.388 265 W HA -0.189 4.471 4.660 0.000 0.000 0.294 265 W C 1.700 178.258 176.519 0.065 0.000 1.212 265 W CA 1.735 59.131 57.345 0.086 0.000 1.271 265 W CB -0.039 29.481 29.460 0.099 0.000 1.126 265 W HN 0.176 nan 8.180 nan 0.000 0.535 266 E N 1.152 121.477 120.200 0.208 0.000 2.118 266 E HA -0.250 4.100 4.350 0.000 0.000 0.195 266 E C 2.043 178.626 176.600 -0.027 0.000 0.992 266 E CA 2.261 58.729 56.400 0.113 0.000 0.804 266 E CB -0.282 29.494 29.700 0.126 0.000 0.741 266 E HN 0.026 nan 8.360 nan 0.000 0.458 267 K N 0.344 120.719 120.400 -0.042 0.000 2.103 267 K HA -0.064 4.256 4.320 0.000 0.000 0.204 267 K C 2.213 178.730 176.600 -0.139 0.000 1.052 267 K CA 0.986 57.232 56.287 -0.069 0.000 0.945 267 K CB -0.168 32.307 32.500 -0.042 0.000 0.722 267 K HN 0.313 nan 8.250 nan 0.000 0.443 268 L N 1.273 122.359 121.223 -0.228 0.000 2.446 268 L HA 0.069 4.409 4.340 0.000 0.000 0.219 268 L C 0.646 177.253 176.870 -0.440 0.000 1.116 268 L CA -0.128 54.526 54.840 -0.310 0.000 0.844 268 L CB -0.215 41.654 42.059 -0.317 0.000 0.970 268 L HN 0.019 nan 8.230 nan 0.000 0.457 269 D N 0.941 121.013 120.400 -0.547 0.000 2.389 269 D HA -0.113 4.527 4.640 0.000 0.000 0.263 269 D C 0.859 177.018 176.300 -0.235 0.000 1.255 269 D CA 0.324 54.068 54.000 -0.425 0.000 0.914 269 D CB 0.668 41.353 40.800 -0.191 0.000 1.116 269 D HN 0.023 nan 8.370 nan 0.000 0.502 270 N N 2.623 121.153 118.700 -0.284 0.000 2.571 270 N HA -0.059 4.681 4.740 0.000 0.000 0.189 270 N C 0.420 175.475 175.510 -0.759 0.000 1.154 270 N CA 0.733 53.477 53.050 -0.510 0.000 0.907 270 N CB 0.027 38.127 38.487 -0.644 0.000 0.977 270 N HN 0.309 nan 8.380 nan 0.000 0.449 271 F N -0.563 119.348 119.950 -0.064 0.000 2.746 271 F HA 0.358 4.885 4.527 0.000 0.000 0.320 271 F C 0.386 176.189 175.800 0.004 0.000 1.097 271 F CA -0.738 57.243 58.000 -0.031 0.000 1.195 271 F CB 0.315 39.306 39.000 -0.015 0.000 1.056 271 F HN -0.048 nan 8.300 nan 0.000 0.562 272 I N 2.690 123.334 120.570 0.124 0.000 2.664 272 I HA -0.031 4.139 4.170 0.000 0.000 0.284 272 I C -0.029 176.124 176.117 0.060 0.000 1.154 272 I CA 0.576 61.936 61.300 0.101 0.000 1.402 272 I CB -0.013 38.029 38.000 0.072 0.000 1.395 272 I HN 0.368 nan 8.210 nan 0.000 0.545 273 N N 5.152 123.893 118.700 0.068 0.000 2.862 273 N HA -0.155 4.585 4.740 0.000 0.000 0.248 273 N C -0.904 174.636 175.510 0.050 0.000 1.116 273 N CA 0.514 53.593 53.050 0.048 0.000 0.727 273 N CB -0.947 37.557 38.487 0.028 0.000 1.083 273 N HN 0.652 nan 8.380 nan 0.000 0.555 274 R N -0.337 120.209 120.500 0.078 0.000 2.744 274 R HA 0.424 4.764 4.340 0.000 0.000 0.279 274 R C -2.811 173.547 176.300 0.096 0.000 0.977 274 R CA -1.707 54.442 56.100 0.081 0.000 0.906 274 R CB 1.395 31.749 30.300 0.090 0.000 1.197 274 R HN -0.213 nan 8.270 nan 0.000 0.463 275 P HA -0.071 nan 4.420 nan 0.000 0.254 275 P C 0.000 177.355 177.300 0.091 0.000 1.186 275 P CA 0.227 63.375 63.100 0.079 0.000 0.868 275 P CB 0.168 31.910 31.700 0.070 0.000 0.856 276 V N 1.190 121.145 119.914 0.067 0.000 3.284 276 V HA 0.713 4.833 4.120 0.000 0.000 0.309 276 V C -0.234 175.851 176.094 -0.015 0.000 1.190 276 V CA -0.910 61.398 62.300 0.014 0.000 1.038 276 V CB 2.103 33.900 31.823 -0.043 0.000 1.198 276 V HN 0.306 nan 8.190 nan 0.000 0.465 277 K N 0.378 120.704 120.400 -0.123 0.000 2.543 277 K HA 0.663 4.983 4.320 0.000 0.000 0.255 277 K C -2.362 174.052 176.600 -0.311 0.000 0.934 277 K CA -0.707 55.421 56.287 -0.264 0.000 0.810 277 K CB 2.381 34.709 32.500 -0.287 0.000 1.315 277 K HN 0.786 nan 8.250 nan 0.000 0.433 278 L N 4.530 125.509 121.223 -0.407 0.000 2.346 278 L HA 0.578 4.918 4.340 0.000 0.000 0.274 278 L C -1.432 175.225 176.870 -0.355 0.000 1.007 278 L CA -0.726 53.907 54.840 -0.344 0.000 0.818 278 L CB 1.658 43.472 42.059 -0.408 0.000 1.284 278 L HN 0.601 nan 8.230 nan 0.000 0.424 279 I N 6.148 126.576 120.570 -0.237 0.000 2.382 279 I HA 0.349 4.519 4.170 0.000 0.000 0.286 279 I C -0.505 175.535 176.117 -0.128 0.000 1.002 279 I CA -0.365 60.822 61.300 -0.188 0.000 1.135 279 I CB 1.507 39.423 38.000 -0.140 0.000 1.288 279 I HN 0.448 nan 8.210 nan 0.000 0.448 280 I N 5.902 126.401 120.570 -0.117 0.000 2.371 280 I HA 0.346 4.516 4.170 0.000 0.000 0.282 280 I C 1.191 177.288 176.117 -0.033 0.000 1.031 280 I CA 0.148 61.415 61.300 -0.055 0.000 1.180 280 I CB 0.881 38.862 38.000 -0.032 0.000 1.336 280 I HN 0.880 nan 8.210 nan 0.000 0.467 281 G N 6.597 115.382 108.800 -0.025 0.000 4.610 281 G HA2 -0.348 3.612 3.960 0.000 0.000 0.323 281 G HA3 -0.348 3.612 3.960 0.000 0.000 0.323 281 G C 0.552 175.440 174.900 -0.021 0.000 1.377 281 G CA 0.760 45.851 45.100 -0.015 0.000 1.023 281 G HN 0.689 nan 8.290 nan 0.000 0.755 282 D N 0.012 120.400 120.400 -0.020 0.000 2.430 282 D HA 0.116 4.756 4.640 0.000 0.000 0.289 282 D C 0.488 176.775 176.300 -0.021 0.000 1.215 282 D CA 0.083 54.072 54.000 -0.019 0.000 0.838 282 D CB 0.192 40.988 40.800 -0.006 0.000 1.290 282 D HN 0.461 nan 8.370 nan 0.000 0.521 283 K N 2.030 122.416 120.400 -0.024 0.000 2.284 283 K HA 0.175 4.495 4.320 0.000 0.000 0.287 283 K C 0.059 176.618 176.600 -0.069 0.000 1.081 283 K CA -0.225 56.049 56.287 -0.022 0.000 0.910 283 K CB 1.207 33.706 32.500 -0.001 0.000 1.088 283 K HN 0.098 nan 8.250 nan 0.000 0.478 284 E N 3.285 123.445 120.200 -0.066 0.000 2.398 284 E HA 0.159 4.509 4.350 0.000 0.000 0.263 284 E C -0.193 176.288 176.600 -0.197 0.000 1.046 284 E CA 0.166 56.459 56.400 -0.178 0.000 0.908 284 E CB 1.019 30.662 29.700 -0.095 0.000 0.963 284 E HN 0.384 nan 8.360 nan 0.000 0.431 285 I N 1.945 122.225 120.570 -0.483 0.000 2.722 285 I HA 0.270 4.440 4.170 0.000 0.000 0.292 285 I C -1.073 174.685 176.117 -0.599 0.000 1.267 285 I CA -0.519 60.576 61.300 -0.341 0.000 1.036 285 I CB 1.200 38.980 38.000 -0.367 0.000 1.281 285 I HN 0.358 nan 8.210 nan 0.000 0.423 286 F N 2.630 122.515 119.950 -0.109 0.000 2.613 286 F HA 0.978 5.506 4.527 0.000 0.000 0.342 286 F C 0.882 176.641 175.800 -0.067 0.000 1.066 286 F CA -0.584 57.365 58.000 -0.085 0.000 1.002 286 F CB 1.684 40.656 39.000 -0.046 0.000 1.319 286 F HN 0.547 nan 8.300 nan 0.000 0.495 287 G N -0.234 108.662 108.800 0.161 0.000 2.368 287 G HA2 0.348 4.308 3.960 0.000 0.000 0.269 287 G HA3 0.348 4.308 3.960 0.000 0.000 0.269 287 G C -1.966 172.973 174.900 0.066 0.000 1.291 287 G CA -0.861 44.293 45.100 0.090 0.000 0.903 287 G HN 0.562 nan 8.290 nan 0.000 0.483 288 I N 0.243 120.844 120.570 0.051 0.000 3.042 288 I HA 0.693 4.863 4.170 0.000 0.000 0.310 288 I C -0.054 176.086 176.117 0.038 0.000 1.117 288 I CA -0.963 60.366 61.300 0.048 0.000 1.003 288 I CB 2.314 40.343 38.000 0.048 0.000 1.228 288 I HN 0.706 nan 8.210 nan 0.000 0.443 289 S N 3.377 119.103 115.700 0.044 0.000 2.568 289 S HA 0.618 5.088 4.470 0.000 0.000 0.293 289 S C -0.954 173.674 174.600 0.046 0.000 1.089 289 S CA -0.729 57.493 58.200 0.037 0.000 0.945 289 S CB 1.899 65.124 63.200 0.042 0.000 1.077 289 S HN 0.613 nan 8.310 nan 0.000 0.485 290 R N 2.457 122.977 120.500 0.032 0.000 2.687 290 R HA 0.399 4.740 4.340 0.000 0.000 0.264 290 R C 0.774 177.102 176.300 0.046 0.000 1.715 290 R CA 0.065 56.189 56.100 0.040 0.000 1.633 290 R CB 0.396 30.713 30.300 0.027 0.000 1.353 290 R HN 1.236 nan 8.270 nan 0.000 0.653 291 G N 1.944 110.803 108.800 0.099 0.000 2.575 291 G HA2 -0.328 3.632 3.960 0.000 0.000 0.267 291 G HA3 -0.328 3.632 3.960 0.000 0.000 0.267 291 G C 0.028 174.936 174.900 0.014 0.000 1.264 291 G CA 0.280 45.478 45.100 0.164 0.000 0.935 291 G HN 0.530 nan 8.290 nan 0.000 0.568 292 I N -2.077 118.467 120.570 -0.044 0.000 3.294 292 I HA 0.831 5.002 4.170 0.000 0.000 0.311 292 I C 0.109 176.152 176.117 -0.124 0.000 1.111 292 I CA -0.639 60.525 61.300 -0.227 0.000 0.976 292 I CB 2.002 39.739 38.000 -0.439 0.000 1.260 292 I HN 0.802 nan 8.210 nan 0.000 0.474 293 D N 0.432 120.753 120.400 -0.132 0.000 2.511 293 D HA 0.259 4.900 4.640 0.000 0.000 0.283 293 D C 0.479 176.752 176.300 -0.046 0.000 1.198 293 D CA -0.516 53.442 54.000 -0.070 0.000 1.097 293 D CB 0.347 41.107 40.800 -0.066 0.000 1.160 293 D HN 0.707 nan 8.370 nan 0.000 0.589 294 K N -1.563 118.825 120.400 -0.020 0.000 2.361 294 K HA 0.028 4.348 4.320 0.000 0.000 0.196 294 K C 1.182 177.788 176.600 0.010 0.000 1.039 294 K CA 0.587 56.876 56.287 0.004 0.000 1.001 294 K CB -0.112 32.396 32.500 0.013 0.000 0.795 294 K HN 0.181 nan 8.250 nan 0.000 0.495 295 Q N 0.332 120.130 119.800 -0.004 0.000 2.280 295 Q HA 0.187 4.528 4.340 0.000 0.000 0.201 295 Q C 0.532 176.539 176.000 0.011 0.000 0.890 295 Q CA 0.506 56.317 55.803 0.013 0.000 0.947 295 Q CB 1.146 29.889 28.738 0.008 0.000 1.081 295 Q HN 0.569 nan 8.270 nan 0.000 0.502 296 G N -0.276 108.506 108.800 -0.029 0.000 2.141 296 G HA2 -0.267 3.693 3.960 0.000 0.000 0.242 296 G HA3 -0.267 3.693 3.960 0.000 0.000 0.242 296 G C 0.165 175.074 174.900 0.014 0.000 0.982 296 G CA -0.050 45.020 45.100 -0.050 0.000 0.662 296 G HN 0.540 nan 8.290 nan 0.000 0.527 297 A N 0.010 122.799 122.820 -0.051 0.000 2.363 297 A HA 0.754 5.075 4.320 0.000 0.000 0.270 297 A C 0.531 177.836 177.584 -0.465 0.000 1.121 297 A CA 0.059 52.034 52.037 -0.103 0.000 0.800 297 A CB 0.730 19.698 19.000 -0.052 0.000 1.052 297 A HN 1.815 nan 8.150 nan 0.000 0.493 298 L N 3.059 123.617 121.223 -1.107 0.000 2.455 298 L HA 0.347 4.687 4.340 0.000 0.000 0.272 298 L C -0.590 176.000 176.870 -0.468 0.000 1.174 298 L CA 0.444 54.578 54.840 -1.178 0.000 0.869 298 L CB 0.041 40.938 42.059 -1.935 0.000 1.130 298 L HN 0.556 nan 8.230 nan 0.000 0.474 299 L N 6.443 127.499 121.223 -0.278 0.000 2.259 299 L HA 0.336 4.676 4.340 0.000 0.000 0.288 299 L C -0.582 176.274 176.870 -0.023 0.000 1.051 299 L CA -0.431 54.349 54.840 -0.101 0.000 0.824 299 L CB 1.127 43.140 42.059 -0.075 0.000 1.206 299 L HN 0.607 nan 8.230 nan 0.000 0.429 300 L N 4.574 125.851 121.223 0.090 0.000 2.276 300 L HA 0.270 4.610 4.340 0.000 0.000 0.286 300 L C 0.222 177.179 176.870 0.145 0.000 1.024 300 L CA 0.135 55.051 54.840 0.127 0.000 0.826 300 L CB 1.236 43.407 42.059 0.187 0.000 1.211 300 L HN 0.461 nan 8.230 nan 0.000 0.422 301 E N 4.675 124.926 120.200 0.084 0.000 1.924 301 E HA 0.133 4.483 4.350 0.000 0.000 0.261 301 E C -0.969 175.681 176.600 0.082 0.000 1.088 301 E CA -0.357 56.088 56.400 0.075 0.000 0.909 301 E CB 0.366 30.095 29.700 0.048 0.000 1.112 301 E HN 0.670 nan 8.360 nan 0.000 0.425 302 Q N 3.254 123.121 119.800 0.111 0.000 2.566 302 Q HA 0.258 4.598 4.340 0.000 0.000 0.221 302 Q C -1.098 174.951 176.000 0.081 0.000 1.195 302 Q CA -0.418 55.448 55.803 0.105 0.000 0.967 302 Q CB 0.147 28.970 28.738 0.142 0.000 1.337 302 Q HN 0.404 nan 8.270 nan 0.000 0.553 303 D N 1.627 122.063 120.400 0.060 0.000 3.639 303 D HA -0.099 4.541 4.640 0.000 0.000 0.253 303 D C 0.888 177.210 176.300 0.037 0.000 1.049 303 D CA 1.175 55.201 54.000 0.044 0.000 1.059 303 D CB -0.937 39.888 40.800 0.042 0.000 0.953 303 D HN 0.859 nan 8.370 nan 0.000 0.420 304 G N 0.488 109.307 108.800 0.032 0.000 2.435 304 G HA2 -0.335 3.625 3.960 0.000 0.000 0.245 304 G HA3 -0.335 3.625 3.960 0.000 0.000 0.245 304 G C 0.518 175.433 174.900 0.023 0.000 1.073 304 G CA 0.422 45.536 45.100 0.024 0.000 0.638 304 G HN 0.589 nan 8.290 nan 0.000 0.521 305 I N 1.357 121.945 120.570 0.030 0.000 2.441 305 I HA 0.440 4.610 4.170 0.000 0.000 0.295 305 I C 0.195 176.331 176.117 0.032 0.000 0.994 305 I CA -0.810 60.504 61.300 0.024 0.000 1.144 305 I CB 1.777 39.788 38.000 0.018 0.000 1.314 305 I HN -0.008 nan 8.210 nan 0.000 0.445 306 I N 6.801 127.381 120.570 0.016 0.000 2.317 306 I HA 0.181 4.351 4.170 0.000 0.000 0.286 306 I C 0.312 176.423 176.117 -0.010 0.000 1.119 306 I CA -0.219 61.091 61.300 0.016 0.000 1.228 306 I CB 0.078 38.081 38.000 0.006 0.000 1.476 306 I HN 0.416 nan 8.210 nan 0.000 0.514 307 K N 7.105 127.503 120.400 -0.003 0.000 2.118 307 K HA 0.478 4.798 4.320 0.000 0.000 0.267 307 K C -2.490 174.023 176.600 -0.145 0.000 0.991 307 K CA -1.539 54.678 56.287 -0.118 0.000 0.916 307 K CB 1.589 33.960 32.500 -0.216 0.000 1.041 307 K HN 0.125 nan 8.250 nan 0.000 0.455 308 P HA 0.234 nan 4.420 nan 0.000 0.300 308 P C -1.586 175.542 177.300 -0.288 0.000 1.326 308 P CA -0.568 62.424 63.100 -0.180 0.000 0.844 308 P CB 0.523 32.138 31.700 -0.141 0.000 0.992 309 W N 4.047 125.266 121.300 -0.134 0.000 2.606 309 W HA 0.439 5.099 4.660 0.000 0.000 0.332 309 W C 1.613 178.132 176.519 0.001 0.000 1.052 309 W CA -0.708 56.604 57.345 -0.056 0.000 1.223 309 W CB 1.596 31.033 29.460 -0.037 0.000 1.383 309 W HN 0.305 nan 8.180 nan 0.000 0.524 310 M N 1.046 120.833 119.600 0.311 0.000 2.441 310 M HA 0.487 4.968 4.480 0.000 0.000 0.244 310 M C 0.323 176.865 176.300 0.404 0.000 1.122 310 M CA 0.553 56.047 55.300 0.324 0.000 1.041 310 M CB 0.266 32.966 32.600 0.166 0.000 1.438 310 M HN 0.417 nan 8.290 nan 0.000 0.484 311 G N -0.154 108.897 108.800 0.418 0.000 2.949 311 G HA2 0.674 4.634 3.960 0.000 0.000 0.285 311 G HA3 0.674 4.634 3.960 0.000 0.000 0.285 311 G C -0.597 174.436 174.900 0.222 0.000 1.395 311 G CA -0.320 44.922 45.100 0.236 0.000 0.901 311 G HN 0.645 nan 8.290 nan 0.000 0.519 312 G N -1.218 107.605 108.800 0.037 0.000 2.661 312 G HA2 0.106 4.066 3.960 0.000 0.000 0.685 312 G HA3 0.106 4.066 3.960 0.000 0.000 0.685 312 G C -0.739 174.121 174.900 -0.066 0.000 1.298 312 G CA -0.170 44.929 45.100 -0.002 0.000 0.855 312 G HN 0.715 nan 8.290 nan 0.000 0.560 313 E N -0.395 119.764 120.200 -0.068 0.000 2.129 313 E HA 0.525 4.875 4.350 0.000 0.000 0.268 313 E C 0.476 177.028 176.600 -0.080 0.000 0.900 313 E CA -0.710 55.640 56.400 -0.085 0.000 0.755 313 E CB 1.472 31.124 29.700 -0.080 0.000 1.117 313 E HN 0.573 nan 8.360 nan 0.000 0.410 314 I N 2.798 123.333 120.570 -0.059 0.000 2.886 314 I HA 0.356 4.526 4.170 0.000 0.000 0.299 314 I C -0.634 175.288 176.117 -0.325 0.000 1.044 314 I CA 0.186 61.390 61.300 -0.161 0.000 1.310 314 I CB 0.785 38.721 38.000 -0.105 0.000 1.441 314 I HN 0.635 nan 8.210 nan 0.000 0.578 315 S N 6.531 121.982 115.700 -0.415 0.000 2.608 315 S HA 0.274 4.744 4.470 0.000 0.000 0.285 315 S C -1.209 173.253 174.600 -0.230 0.000 1.108 315 S CA -1.008 56.964 58.200 -0.381 0.000 0.858 315 S CB 0.846 63.959 63.200 -0.145 0.000 1.077 315 S HN 0.584 nan 8.310 nan 0.000 0.450 316 L N 2.010 123.208 121.223 -0.043 0.000 2.467 316 L HA 0.472 4.812 4.340 0.000 0.000 0.270 316 L C 0.800 177.715 176.870 0.074 0.000 1.205 316 L CA 0.423 55.335 54.840 0.119 0.000 0.828 316 L CB 0.783 42.989 42.059 0.245 0.000 1.101 316 L HN 1.034 nan 8.230 nan 0.000 0.479 317 R N 1.824 122.378 120.500 0.090 0.000 2.338 317 R HA 0.313 4.653 4.340 0.000 0.000 0.317 317 R C -0.054 176.300 176.300 0.090 0.000 0.968 317 R CA -0.390 55.771 56.100 0.102 0.000 0.849 317 R CB 1.241 31.630 30.300 0.148 0.000 1.128 317 R HN 0.790 nan 8.270 nan 0.000 0.448 318 S N 0.000 115.750 115.700 0.084 0.000 2.498 318 S HA 0.000 4.470 4.470 0.000 0.000 0.327 318 S CA 0.000 58.239 58.200 0.065 0.000 1.107 318 S CB 0.000 63.237 63.200 0.061 0.000 0.593 318 S HN 0.000 nan 8.310 nan 0.000 0.517