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 2o6q_1_A DATA FIRST_RESID 23 DATA SEQUENCE NEALCKKDGG VCSCNNNKNS VDCSSKKLTA IPSNIPADTK KLDLQSNKLS DATA SEQUENCE SLPSKAFHRL TKLRLLYLND NKLQTLPAGI FKELKNLETL WVTDNKLQAL DATA SEQUENCE PIGVFDQLVN LAELRLDRNQ LKSLPPRVFD SLTKLTYLSL GYNELQSLPK DATA SEQUENCE GVFDKLTSLK ELRLYNNQLK RVPEGAFDKL TELKTLKLDN NQLKRVPEGA DATA SEQUENCE FDSLEKLKML QLQENPWDCT CNGIIYMAKW LKKKADEGLG GVDTAGCEKG DATA SEQUENCE GKAVLEITEK DAASDCVSPN 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 23 N HA 0.000 nan 4.740 nan 0.000 0.220 23 N C 0.000 175.514 175.510 0.007 0.000 1.280 23 N CA 0.000 53.053 53.050 0.005 0.000 0.885 23 N CB 0.000 38.490 38.487 0.005 0.000 1.341 24 E N 1.497 121.702 120.200 0.008 0.000 2.191 24 E HA 0.639 4.990 4.350 0.002 0.000 0.263 24 E C -0.386 176.221 176.600 0.012 0.000 0.881 24 E CA -0.975 55.431 56.400 0.010 0.000 0.757 24 E CB 1.821 31.527 29.700 0.011 0.000 1.147 24 E HN 0.572 nan 8.360 nan 0.000 0.414 25 A N 2.724 125.551 122.820 0.012 0.000 2.498 25 A HA 0.074 4.395 4.320 0.002 0.000 0.239 25 A C 0.659 178.253 177.584 0.017 0.000 1.068 25 A CA -0.244 51.801 52.037 0.013 0.000 0.766 25 A CB 0.267 19.274 19.000 0.012 0.000 1.003 25 A HN 0.732 nan 8.150 nan 0.000 0.497 26 L N 3.072 124.306 121.223 0.018 0.000 2.062 26 L HA 0.075 4.416 4.340 0.002 0.000 0.202 26 L C 1.099 177.982 176.870 0.022 0.000 1.079 26 L CA 1.416 56.270 54.840 0.023 0.000 0.755 26 L CB -0.623 41.451 42.059 0.025 0.000 0.913 26 L HN 0.703 nan 8.230 nan 0.000 0.445 27 C N 0.878 120.189 119.300 0.019 0.000 2.644 27 C HA 0.115 4.576 4.460 0.002 0.000 0.417 27 C C 2.074 177.074 174.990 0.015 0.000 1.304 27 C CA -0.552 58.476 59.018 0.017 0.000 2.035 27 C CB 0.294 28.043 27.740 0.014 0.000 2.673 27 C HN 0.541 nan 8.230 nan 0.000 0.602 28 K N 2.041 122.450 120.400 0.016 0.000 2.063 28 K HA -0.214 4.107 4.320 0.002 0.000 0.208 28 K C 2.078 178.685 176.600 0.012 0.000 1.048 28 K CA 2.036 58.332 56.287 0.014 0.000 0.928 28 K CB -0.104 32.405 32.500 0.014 0.000 0.713 28 K HN 0.826 nan 8.250 nan 0.000 0.442 29 K N -0.296 120.111 120.400 0.011 0.000 2.286 29 K HA -0.158 4.164 4.320 0.002 0.000 0.203 29 K C 0.552 177.157 176.600 0.009 0.000 1.045 29 K CA 1.977 58.270 56.287 0.009 0.000 0.935 29 K CB 0.097 32.602 32.500 0.008 0.000 0.737 29 K HN 0.130 nan 8.250 nan 0.000 0.460 30 D N -0.718 119.688 120.400 0.010 0.000 2.398 30 D HA 0.121 4.762 4.640 0.002 0.000 0.210 30 D C 0.914 177.220 176.300 0.010 0.000 1.094 30 D CA 0.719 54.724 54.000 0.009 0.000 0.839 30 D CB 1.264 42.070 40.800 0.010 0.000 0.963 30 D HN 0.514 nan 8.370 nan 0.000 0.506 31 G N 0.436 109.242 108.800 0.010 0.000 2.231 31 G HA2 -0.165 3.796 3.960 0.002 0.000 0.206 31 G HA3 -0.165 3.796 3.960 0.002 0.000 0.206 31 G C 0.828 175.736 174.900 0.012 0.000 0.996 31 G CA -0.152 44.954 45.100 0.010 0.000 0.645 31 G HN 0.548 nan 8.290 nan 0.000 0.498 32 G N -0.807 108.001 108.800 0.014 0.000 2.611 32 G HA2 0.511 4.472 3.960 0.002 0.000 0.273 32 G HA3 0.511 4.472 3.960 0.002 0.000 0.273 32 G C 1.034 175.945 174.900 0.018 0.000 1.305 32 G CA 0.650 45.759 45.100 0.016 0.000 1.010 32 G HN 0.926 nan 8.290 nan 0.000 0.509 33 V N -1.139 118.788 119.914 0.021 0.000 3.523 33 V HA 0.120 4.241 4.120 0.002 0.000 0.255 33 V C 0.757 176.866 176.094 0.025 0.000 1.226 33 V CA 0.138 62.451 62.300 0.022 0.000 1.092 33 V CB -0.376 31.460 31.823 0.023 0.000 0.817 33 V HN 0.635 nan 8.190 nan 0.000 0.458 34 C N 2.333 121.650 119.300 0.028 0.000 2.452 34 C HA 0.565 5.026 4.460 0.002 0.000 0.379 34 C C 0.938 175.943 174.990 0.026 0.000 1.275 34 C CA -0.779 58.258 59.018 0.031 0.000 2.056 34 C CB 0.154 27.916 27.740 0.036 0.000 2.506 34 C HN 0.639 nan 8.230 nan 0.000 0.560 35 S N 1.319 117.034 115.700 0.026 0.000 2.562 35 S HA 0.575 5.046 4.470 0.002 0.000 0.275 35 S C -0.635 173.976 174.600 0.019 0.000 1.281 35 S CA -0.602 57.611 58.200 0.021 0.000 1.045 35 S CB 0.445 63.657 63.200 0.020 0.000 0.962 35 S HN 0.804 nan 8.310 nan 0.000 0.503 36 C N 2.475 121.784 119.300 0.015 0.000 2.482 36 C HA 0.539 5.000 4.460 0.002 0.000 0.317 36 C C 0.207 175.202 174.990 0.007 0.000 1.197 36 C CA -0.865 58.160 59.018 0.011 0.000 1.432 36 C CB 0.537 28.284 27.740 0.012 0.000 2.062 36 C HN 1.052 nan 8.230 nan 0.000 0.471 37 N N 2.190 120.892 118.700 0.004 0.000 2.527 37 N HA 0.198 4.940 4.740 0.002 0.000 0.236 37 N C 0.886 176.395 175.510 -0.002 0.000 0.999 37 N CA -0.131 52.920 53.050 0.001 0.000 0.935 37 N CB 0.452 38.938 38.487 -0.002 0.000 1.132 37 N HN 0.593 nan 8.380 nan 0.000 0.511 38 N N 2.413 121.113 118.700 -0.000 0.000 2.039 38 N HA -0.122 4.619 4.740 0.002 0.000 0.193 38 N C 0.847 176.354 175.510 -0.004 0.000 1.044 38 N CA 1.229 54.278 53.050 -0.001 0.000 0.847 38 N CB 0.003 38.491 38.487 0.000 0.000 1.030 38 N HN 0.517 nan 8.380 nan 0.000 0.422 39 N N 0.214 118.911 118.700 -0.004 0.000 2.348 39 N HA -0.140 4.601 4.740 0.002 0.000 0.185 39 N C 1.050 176.554 175.510 -0.010 0.000 1.019 39 N CA 0.803 53.850 53.050 -0.006 0.000 0.880 39 N CB -0.016 38.468 38.487 -0.005 0.000 0.965 39 N HN 0.367 nan 8.380 nan 0.000 0.437 40 K N 0.556 120.949 120.400 -0.012 0.000 2.358 40 K HA 0.152 4.473 4.320 0.002 0.000 0.200 40 K C -0.564 176.022 176.600 -0.023 0.000 1.030 40 K CA -0.058 56.218 56.287 -0.018 0.000 1.097 40 K CB 0.084 32.574 32.500 -0.017 0.000 0.862 40 K HN 0.107 nan 8.250 nan 0.000 0.534 41 N N 1.817 120.506 118.700 -0.018 0.000 2.705 41 N HA -0.161 4.580 4.740 0.002 0.000 0.255 41 N C -1.305 174.188 175.510 -0.028 0.000 1.008 41 N CA 0.678 53.716 53.050 -0.020 0.000 0.742 41 N CB -1.007 37.466 38.487 -0.024 0.000 0.906 41 N HN 0.290 nan 8.380 nan 0.000 0.541 42 S N -1.408 114.279 115.700 -0.022 0.000 2.521 42 S HA 0.684 5.155 4.470 0.002 0.000 0.295 42 S C -0.288 174.306 174.600 -0.009 0.000 1.098 42 S CA -0.760 57.424 58.200 -0.027 0.000 0.999 42 S CB 3.049 66.233 63.200 -0.027 0.000 1.034 42 S HN 0.032 nan 8.310 nan 0.000 0.483 43 V N 2.475 122.384 119.914 -0.008 0.000 2.378 43 V HA 0.457 4.578 4.120 0.002 0.000 0.288 43 V C -0.971 175.136 176.094 0.021 0.000 1.016 43 V CA -0.491 61.816 62.300 0.011 0.000 0.840 43 V CB 1.509 33.344 31.823 0.020 0.000 0.994 43 V HN 1.022 nan 8.190 nan 0.000 0.431 44 D N 3.874 124.292 120.400 0.031 0.000 2.472 44 D HA 0.289 4.930 4.640 0.002 0.000 0.234 44 D C 0.277 176.607 176.300 0.050 0.000 1.088 44 D CA -0.265 53.763 54.000 0.045 0.000 0.882 44 D CB 1.023 41.848 40.800 0.042 0.000 1.037 44 D HN 0.512 nan 8.370 nan 0.000 0.520 45 C N 2.661 121.999 119.300 0.062 0.000 2.688 45 C HA 0.233 4.694 4.460 0.002 0.000 0.297 45 C C 0.956 175.989 174.990 0.071 0.000 1.308 45 C CA -0.531 58.526 59.018 0.064 0.000 1.726 45 C CB -1.984 25.799 27.740 0.073 0.000 1.982 45 C HN 0.635 nan 8.230 nan 0.000 0.604 46 S N 0.724 116.469 115.700 0.075 0.000 2.531 46 S HA 0.314 4.785 4.470 0.002 0.000 0.279 46 S C 0.583 175.218 174.600 0.059 0.000 1.305 46 S CA 0.242 58.489 58.200 0.078 0.000 1.058 46 S CB 0.380 63.632 63.200 0.086 0.000 0.899 46 S HN 0.597 nan 8.310 nan 0.000 0.493 47 S N 1.888 117.622 115.700 0.057 0.000 3.748 47 S HA -0.084 4.387 4.470 0.002 0.000 0.329 47 S C 0.166 174.789 174.600 0.038 0.000 1.104 47 S CA 0.800 59.026 58.200 0.044 0.000 0.954 47 S CB -1.239 61.983 63.200 0.036 0.000 0.910 47 S HN 0.875 nan 8.310 nan 0.000 0.494 48 K N 0.882 121.307 120.400 0.041 0.000 2.593 48 K HA 0.253 4.574 4.320 0.002 0.000 0.208 48 K C 0.502 177.122 176.600 0.034 0.000 1.051 48 K CA -0.450 55.858 56.287 0.035 0.000 1.111 48 K CB 0.135 32.657 32.500 0.037 0.000 0.849 48 K HN 0.522 nan 8.250 nan 0.000 0.479 49 K N 1.174 121.594 120.400 0.034 0.000 2.975 49 K HA -0.188 4.133 4.320 0.002 0.000 0.257 49 K C -0.053 176.567 176.600 0.034 0.000 1.005 49 K CA 0.485 56.791 56.287 0.031 0.000 0.738 49 K CB -1.698 30.817 32.500 0.025 0.000 1.236 49 K HN 0.302 nan 8.250 nan 0.000 0.483 50 L N 0.494 121.741 121.223 0.041 0.000 2.439 50 L HA 0.039 4.380 4.340 0.002 0.000 0.269 50 L C 1.960 178.855 176.870 0.043 0.000 1.179 50 L CA 0.721 55.586 54.840 0.043 0.000 0.828 50 L CB 0.584 42.675 42.059 0.053 0.000 1.106 50 L HN 0.307 nan 8.230 nan 0.000 0.467 51 T N -2.058 112.517 114.554 0.036 0.000 3.003 51 T HA 0.490 4.841 4.350 0.002 0.000 0.261 51 T C 0.169 174.887 174.700 0.030 0.000 1.003 51 T CA 0.186 62.305 62.100 0.032 0.000 0.917 51 T CB 0.557 69.439 68.868 0.023 0.000 1.084 51 T HN 0.627 nan 8.240 nan 0.000 0.522 52 A N 0.783 123.622 122.820 0.031 0.000 2.572 52 A HA 0.731 5.052 4.320 0.002 0.000 0.295 52 A C -1.184 176.422 177.584 0.035 0.000 1.072 52 A CA -0.884 51.167 52.037 0.024 0.000 0.691 52 A CB 0.953 19.959 19.000 0.011 0.000 1.291 52 A HN 0.224 nan 8.150 nan 0.000 0.404 53 I N 2.289 122.877 120.570 0.029 0.000 2.556 53 I HA 0.270 4.442 4.170 0.002 0.000 0.284 53 I C -1.882 174.256 176.117 0.036 0.000 1.114 53 I CA -1.196 60.134 61.300 0.050 0.000 1.418 53 I CB 0.247 38.260 38.000 0.022 0.000 1.394 53 I HN 0.381 nan 8.210 nan 0.000 0.552 54 P HA 0.092 nan 4.420 nan 0.000 0.268 54 P C 0.232 177.552 177.300 0.033 0.000 1.205 54 P CA -0.096 63.028 63.100 0.039 0.000 0.771 54 P CB 0.518 32.246 31.700 0.048 0.000 0.858 55 S N 0.247 115.959 115.700 0.019 0.000 2.556 55 S HA -0.005 4.466 4.470 0.002 0.000 0.216 55 S C 0.664 175.276 174.600 0.020 0.000 0.970 55 S CA -0.228 57.979 58.200 0.011 0.000 0.912 55 S CB -0.676 62.522 63.200 -0.003 0.000 0.790 55 S HN 0.511 nan 8.310 nan 0.000 0.504 56 N N 1.692 120.407 118.700 0.026 0.000 2.699 56 N HA 0.300 5.041 4.740 0.002 0.000 0.317 56 N C -0.792 174.738 175.510 0.033 0.000 1.661 56 N CA -0.519 52.546 53.050 0.026 0.000 0.979 56 N CB -0.371 38.128 38.487 0.020 0.000 1.329 56 N HN 0.396 nan 8.380 nan 0.000 0.497 57 I N 1.674 122.271 120.570 0.046 0.000 2.352 57 I HA 0.217 4.388 4.170 0.002 0.000 0.290 57 I C -1.702 174.443 176.117 0.046 0.000 1.036 57 I CA -1.966 59.366 61.300 0.053 0.000 1.336 57 I CB 0.919 38.967 38.000 0.081 0.000 1.407 57 I HN -0.026 nan 8.210 nan 0.000 0.497 58 P HA -0.060 nan 4.420 nan 0.000 0.264 58 P C 0.366 177.685 177.300 0.031 0.000 1.183 58 P CA -0.058 63.059 63.100 0.027 0.000 0.763 58 P CB 0.944 32.655 31.700 0.018 0.000 0.807 59 A N 2.463 125.302 122.820 0.031 0.000 2.248 59 A HA -0.149 4.172 4.320 0.002 0.000 0.210 59 A C 1.785 179.382 177.584 0.021 0.000 1.174 59 A CA 1.260 53.318 52.037 0.034 0.000 0.750 59 A CB -0.833 18.188 19.000 0.034 0.000 0.780 59 A HN 0.512 nan 8.150 nan 0.000 0.478 60 D N -0.458 119.950 120.400 0.013 0.000 2.305 60 D HA -0.014 4.627 4.640 0.002 0.000 0.206 60 D C 0.334 176.630 176.300 -0.006 0.000 0.974 60 D CA 0.502 54.504 54.000 0.003 0.000 0.871 60 D CB -0.275 40.526 40.800 0.002 0.000 0.947 60 D HN 0.243 nan 8.370 nan 0.000 0.516 61 T N 0.922 115.474 114.554 -0.004 0.000 2.849 61 T HA -0.053 4.298 4.350 0.002 0.000 0.289 61 T C 1.192 175.867 174.700 -0.042 0.000 1.010 61 T CA 0.556 62.645 62.100 -0.018 0.000 1.161 61 T CB 0.871 69.735 68.868 -0.006 0.000 0.989 61 T HN 0.086 nan 8.240 nan 0.000 0.523 62 K N 1.616 121.980 120.400 -0.060 0.000 2.335 62 K HA 0.159 4.480 4.320 0.002 0.000 0.195 62 K C 0.786 177.305 176.600 -0.136 0.000 1.058 62 K CA 0.374 56.608 56.287 -0.087 0.000 0.988 62 K CB 0.467 32.923 32.500 -0.074 0.000 0.880 62 K HN 0.379 nan 8.250 nan 0.000 0.513 63 K N 1.450 121.770 120.400 -0.134 0.000 2.507 63 K HA 0.308 4.629 4.320 0.002 0.000 0.252 63 K C -1.740 174.762 176.600 -0.165 0.000 0.943 63 K CA -0.428 55.740 56.287 -0.197 0.000 0.808 63 K CB 1.176 33.574 32.500 -0.170 0.000 1.142 63 K HN -0.061 nan 8.250 nan 0.000 0.426 64 L N 3.720 124.807 121.223 -0.227 0.000 2.333 64 L HA 0.419 4.760 4.340 0.002 0.000 0.280 64 L C -1.371 175.422 176.870 -0.128 0.000 1.004 64 L CA -0.592 54.165 54.840 -0.137 0.000 0.820 64 L CB 1.601 43.581 42.059 -0.132 0.000 1.247 64 L HN 0.730 nan 8.230 nan 0.000 0.416 65 D N 5.012 125.412 120.400 -0.000 0.000 2.461 65 D HA 0.303 4.944 4.640 0.002 0.000 0.240 65 D C 0.101 176.475 176.300 0.123 0.000 1.094 65 D CA -0.149 53.916 54.000 0.109 0.000 0.868 65 D CB 1.357 42.251 40.800 0.157 0.000 1.062 65 D HN 0.447 nan 8.370 nan 0.000 0.530 66 L N 2.919 124.232 121.223 0.150 0.000 2.857 66 L HA 0.173 4.514 4.340 0.002 0.000 0.249 66 L C 1.038 178.003 176.870 0.159 0.000 1.172 66 L CA -0.367 54.564 54.840 0.150 0.000 0.980 66 L CB 0.067 42.232 42.059 0.177 0.000 1.299 66 L HN 0.375 nan 8.230 nan 0.000 0.535 67 Q N -0.530 119.379 119.800 0.181 0.000 2.432 67 Q HA 0.140 4.482 4.340 0.002 0.000 0.264 67 Q C 0.136 176.202 176.000 0.111 0.000 1.035 67 Q CA 0.040 55.940 55.803 0.162 0.000 0.908 67 Q CB 0.483 29.326 28.738 0.174 0.000 1.280 67 Q HN 0.089 nan 8.270 nan 0.000 0.455 68 S N 1.800 117.555 115.700 0.091 0.000 3.766 68 S HA -0.129 4.342 4.470 0.002 0.000 0.416 68 S C -0.880 173.757 174.600 0.062 0.000 0.902 68 S CA 0.711 58.949 58.200 0.064 0.000 1.283 68 S CB -1.535 61.694 63.200 0.048 0.000 0.891 68 S HN 0.836 nan 8.310 nan 0.000 0.556 69 N N 0.574 119.315 118.700 0.068 0.000 3.387 69 N HA 0.423 5.164 4.740 0.002 0.000 0.322 69 N C -0.797 174.748 175.510 0.058 0.000 1.588 69 N CA -0.831 52.257 53.050 0.063 0.000 0.778 69 N CB 0.915 39.447 38.487 0.075 0.000 1.883 69 N HN 0.192 nan 8.380 nan 0.000 0.628 70 K N 1.421 121.853 120.400 0.054 0.000 2.762 70 K HA 0.453 4.774 4.320 0.002 0.000 0.180 70 K C -0.943 175.687 176.600 0.051 0.000 1.067 70 K CA -0.094 56.222 56.287 0.048 0.000 0.973 70 K CB 0.386 32.908 32.500 0.036 0.000 1.290 70 K HN 0.273 nan 8.250 nan 0.000 0.604 71 L N 1.779 123.041 121.223 0.065 0.000 2.262 71 L HA 0.187 4.528 4.340 0.002 0.000 0.288 71 L C 1.265 178.171 176.870 0.060 0.000 1.035 71 L CA -0.310 54.570 54.840 0.066 0.000 0.820 71 L CB 1.347 43.461 42.059 0.092 0.000 1.204 71 L HN 0.436 nan 8.230 nan 0.000 0.424 72 S N -0.109 115.617 115.700 0.043 0.000 2.486 72 S HA 0.068 4.539 4.470 0.002 0.000 0.220 72 S C 0.795 175.414 174.600 0.033 0.000 1.011 72 S CA 0.227 58.449 58.200 0.037 0.000 0.921 72 S CB 0.222 63.438 63.200 0.026 0.000 0.785 72 S HN 0.669 nan 8.310 nan 0.000 0.517 73 S N 0.036 115.752 115.700 0.027 0.000 2.851 73 S HA 0.813 5.284 4.470 0.002 0.000 0.313 73 S C -1.625 172.982 174.600 0.013 0.000 1.163 73 S CA -0.804 57.404 58.200 0.013 0.000 0.850 73 S CB 1.459 64.656 63.200 -0.004 0.000 1.245 73 S HN 0.413 nan 8.310 nan 0.000 0.558 74 L N 1.613 122.825 121.223 -0.017 0.000 2.737 74 L HA 0.490 4.831 4.340 0.002 0.000 0.261 74 L C -2.634 174.173 176.870 -0.106 0.000 0.949 74 L CA -0.890 53.923 54.840 -0.043 0.000 0.952 74 L CB 2.251 44.311 42.059 0.002 0.000 1.337 74 L HN 0.695 nan 8.230 nan 0.000 0.430 75 P HA 0.162 nan 4.420 nan 0.000 0.268 75 P C -0.234 176.929 177.300 -0.228 0.000 1.204 75 P CA 0.012 63.016 63.100 -0.160 0.000 0.768 75 P CB 0.978 32.589 31.700 -0.149 0.000 0.842 76 S N 2.706 118.279 115.700 -0.213 0.000 2.598 76 S HA 0.017 4.488 4.470 0.002 0.000 0.256 76 S C 0.832 175.195 174.600 -0.396 0.000 1.350 76 S CA -0.338 57.696 58.200 -0.277 0.000 0.984 76 S CB -0.048 63.010 63.200 -0.238 0.000 0.930 76 S HN 0.483 nan 8.310 nan 0.000 0.577 77 K N -1.483 118.471 120.400 -0.743 0.000 3.104 77 K HA -0.263 4.059 4.320 0.002 0.000 0.285 77 K C 1.034 177.463 176.600 -0.285 0.000 1.136 77 K CA 0.951 56.725 56.287 -0.855 0.000 0.842 77 K CB -2.357 29.856 32.500 -0.479 0.000 1.217 77 K HN 0.698 nan 8.250 nan 0.000 0.467 78 A N -0.385 122.234 122.820 -0.334 0.000 2.014 78 A HA 0.090 4.411 4.320 0.002 0.000 0.218 78 A C 1.479 178.821 177.584 -0.404 0.000 1.163 78 A CA 1.076 52.821 52.037 -0.488 0.000 0.652 78 A CB -0.264 18.206 19.000 -0.884 0.000 0.808 78 A HN 0.301 nan 8.150 nan 0.000 0.449 79 F N -2.368 117.745 119.950 0.272 0.000 2.735 79 F HA 0.219 4.747 4.527 0.002 0.000 0.308 79 F C 1.115 177.030 175.800 0.191 0.000 1.112 79 F CA -0.450 57.673 58.000 0.205 0.000 1.235 79 F CB 0.257 39.377 39.000 0.200 0.000 1.027 79 F HN 0.140 nan 8.300 nan 0.000 0.528 80 H N 0.228 119.377 119.070 0.130 0.000 2.562 80 H HA 0.068 4.625 4.556 0.003 0.000 0.272 80 H C 1.315 176.687 175.328 0.073 0.000 1.019 80 H CA 0.435 56.539 56.048 0.094 0.000 1.160 80 H CB -0.075 29.712 29.762 0.041 0.000 1.334 80 H HN 0.183 nan 8.280 nan 0.000 0.611 81 R N -0.927 119.672 120.500 0.165 0.000 2.287 81 R HA 0.161 4.502 4.340 0.002 0.000 0.197 81 R C 0.093 176.444 176.300 0.085 0.000 0.900 81 R CA -0.083 56.079 56.100 0.103 0.000 1.052 81 R CB -0.070 30.282 30.300 0.086 0.000 1.117 81 R HN -0.039 nan 8.270 nan 0.000 0.568 82 L N 2.686 123.978 121.223 0.114 0.000 2.679 82 L HA 0.091 4.432 4.340 0.002 0.000 0.241 82 L C 0.471 177.367 176.870 0.043 0.000 1.441 82 L CA 0.918 55.809 54.840 0.084 0.000 1.181 82 L CB -1.134 41.002 42.059 0.127 0.000 1.451 82 L HN 0.219 nan 8.230 nan 0.000 0.446 83 T N -1.174 113.396 114.554 0.027 0.000 2.962 83 T HA -0.075 4.276 4.350 0.002 0.000 0.270 83 T C 1.619 176.314 174.700 -0.009 0.000 1.088 83 T CA 1.022 63.126 62.100 0.007 0.000 1.127 83 T CB 0.075 68.948 68.868 0.009 0.000 0.883 83 T HN 0.300 nan 8.240 nan 0.000 0.493 84 K N 0.767 121.159 120.400 -0.012 0.000 2.404 84 K HA 0.274 4.595 4.320 0.002 0.000 0.194 84 K C 0.307 176.875 176.600 -0.052 0.000 1.023 84 K CA -0.255 56.015 56.287 -0.028 0.000 1.094 84 K CB -0.321 32.166 32.500 -0.022 0.000 0.841 84 K HN 0.270 nan 8.250 nan 0.000 0.523 85 L N 1.622 122.809 121.223 -0.060 0.000 2.540 85 L HA -0.086 4.255 4.340 0.002 0.000 0.276 85 L C 1.226 178.013 176.870 -0.138 0.000 1.212 85 L CA 0.634 55.408 54.840 -0.109 0.000 0.893 85 L CB 0.483 42.465 42.059 -0.129 0.000 1.138 85 L HN -0.073 nan 8.230 nan 0.000 0.491 86 R N 3.178 123.574 120.500 -0.172 0.000 2.257 86 R HA 0.439 4.780 4.340 0.002 0.000 0.195 86 R C -0.849 175.288 176.300 -0.273 0.000 0.921 86 R CA 0.348 56.338 56.100 -0.184 0.000 1.069 86 R CB 0.272 30.483 30.300 -0.150 0.000 1.115 86 R HN 0.526 nan 8.270 nan 0.000 0.571 87 L N 0.720 121.722 121.223 -0.368 0.000 2.410 87 L HA 0.560 4.901 4.340 0.002 0.000 0.270 87 L C -1.537 174.912 176.870 -0.702 0.000 0.983 87 L CA -1.093 53.386 54.840 -0.602 0.000 0.822 87 L CB 2.366 43.994 42.059 -0.718 0.000 1.285 87 L HN -0.170 nan 8.230 nan 0.000 0.409 88 L N 3.382 124.144 121.223 -0.769 0.000 2.446 88 L HA 0.473 4.814 4.340 0.002 0.000 0.268 88 L C -1.656 174.942 176.870 -0.453 0.000 0.975 88 L CA 0.010 54.490 54.840 -0.599 0.000 0.848 88 L CB 1.167 42.917 42.059 -0.514 0.000 1.225 88 L HN 0.372 nan 8.230 nan 0.000 0.410 89 Y N 6.272 126.472 120.300 -0.167 0.000 2.491 89 Y HA 0.403 4.954 4.550 0.002 0.000 0.334 89 Y C 0.664 176.612 175.900 0.079 0.000 0.969 89 Y CA -0.783 57.300 58.100 -0.029 0.000 1.241 89 Y CB 1.248 39.691 38.460 -0.028 0.000 1.105 89 Y HN 0.512 nan 8.280 nan 0.000 0.503 90 L N 3.189 124.591 121.223 0.299 0.000 2.818 90 L HA 0.159 4.500 4.340 0.002 0.000 0.243 90 L C 0.117 177.140 176.870 0.255 0.000 1.185 90 L CA -0.317 54.682 54.840 0.265 0.000 0.988 90 L CB -0.339 41.893 42.059 0.288 0.000 1.292 90 L HN 0.650 nan 8.230 nan 0.000 0.519 91 N N -1.494 117.374 118.700 0.280 0.000 2.508 91 N HA 0.071 4.812 4.740 0.002 0.000 0.264 91 N C 0.139 175.732 175.510 0.138 0.000 1.216 91 N CA -0.453 52.718 53.050 0.202 0.000 0.943 91 N CB 0.482 39.081 38.487 0.186 0.000 1.113 91 N HN -0.008 nan 8.380 nan 0.000 0.447 92 D N -0.731 119.726 120.400 0.094 0.000 2.835 92 D HA -0.160 4.481 4.640 0.002 0.000 0.230 92 D C -1.063 175.282 176.300 0.075 0.000 1.130 92 D CA 0.599 54.637 54.000 0.064 0.000 0.738 92 D CB -1.317 39.509 40.800 0.043 0.000 1.090 92 D HN 0.713 nan 8.370 nan 0.000 0.433 93 N N -0.162 118.591 118.700 0.088 0.000 2.879 93 N HA 0.489 5.231 4.740 0.002 0.000 0.329 93 N C 0.416 175.972 175.510 0.076 0.000 1.337 93 N CA -0.556 52.545 53.050 0.085 0.000 0.844 93 N CB 0.254 38.806 38.487 0.108 0.000 1.236 93 N HN -0.095 nan 8.380 nan 0.000 0.601 94 K N 0.535 120.978 120.400 0.071 0.000 2.832 94 K HA 0.356 4.678 4.320 0.002 0.000 0.211 94 K C -0.723 175.916 176.600 0.064 0.000 1.112 94 K CA -0.224 56.099 56.287 0.060 0.000 1.108 94 K CB -0.134 32.394 32.500 0.046 0.000 0.899 94 K HN 0.235 nan 8.250 nan 0.000 0.464 95 L N 1.540 122.813 121.223 0.084 0.000 2.410 95 L HA 0.128 4.469 4.340 0.002 0.000 0.273 95 L C 1.137 178.050 176.870 0.073 0.000 1.152 95 L CA 0.869 55.760 54.840 0.084 0.000 0.855 95 L CB 0.654 42.784 42.059 0.118 0.000 1.129 95 L HN 0.375 nan 8.230 nan 0.000 0.463 96 Q N 0.844 120.676 119.800 0.054 0.000 2.317 96 Q HA 0.127 4.468 4.340 0.002 0.000 0.220 96 Q C 0.352 176.376 176.000 0.040 0.000 0.873 96 Q CA 0.238 56.068 55.803 0.045 0.000 0.936 96 Q CB 1.489 30.245 28.738 0.031 0.000 1.105 96 Q HN 0.766 nan 8.270 nan 0.000 0.520 97 T N -0.179 114.398 114.554 0.039 0.000 2.802 97 T HA 0.555 4.907 4.350 0.002 0.000 0.311 97 T C -2.043 172.670 174.700 0.021 0.000 1.405 97 T CA -0.532 61.583 62.100 0.024 0.000 1.016 97 T CB 1.148 70.018 68.868 0.003 0.000 1.352 97 T HN 0.016 nan 8.240 nan 0.000 0.498 98 L N 4.069 125.290 121.223 -0.002 0.000 2.381 98 L HA 0.527 4.869 4.340 0.002 0.000 0.274 98 L C -2.140 174.680 176.870 -0.083 0.000 0.988 98 L CA -2.184 52.634 54.840 -0.036 0.000 0.824 98 L CB 2.430 44.474 42.059 -0.025 0.000 1.263 98 L HN 0.534 nan 8.230 nan 0.000 0.410 99 P HA 0.015 nan 4.420 nan 0.000 0.268 99 P C 0.555 177.780 177.300 -0.125 0.000 1.205 99 P CA -0.119 62.916 63.100 -0.107 0.000 0.771 99 P CB 1.315 32.944 31.700 -0.120 0.000 0.858 100 A N 3.930 126.692 122.820 -0.097 0.000 1.954 100 A HA -0.182 4.139 4.320 0.002 0.000 0.222 100 A C 1.871 179.408 177.584 -0.079 0.000 1.199 100 A CA 2.267 54.250 52.037 -0.089 0.000 0.657 100 A CB -1.534 17.428 19.000 -0.063 0.000 0.823 100 A HN 0.690 nan 8.150 nan 0.000 0.463 101 G N -1.056 107.713 108.800 -0.051 0.000 3.899 101 G HA2 0.405 4.366 3.960 0.002 0.000 0.293 101 G HA3 0.405 4.366 3.960 0.002 0.000 0.293 101 G C 0.979 175.957 174.900 0.129 0.000 1.054 101 G CA 0.347 45.469 45.100 0.037 0.000 0.846 101 G HN 0.570 nan 8.290 nan 0.000 0.525 102 I N -2.286 118.238 120.570 -0.076 0.000 2.194 102 I HA -0.122 4.049 4.170 0.002 0.000 0.246 102 I C 1.512 177.707 176.117 0.131 0.000 1.093 102 I CA 1.455 62.719 61.300 -0.059 0.000 1.355 102 I CB -0.465 37.192 38.000 -0.572 0.000 1.046 102 I HN 0.141 nan 8.210 nan 0.000 0.413 103 F N 0.851 120.949 119.950 0.246 0.000 2.750 103 F HA 0.329 4.857 4.527 0.002 0.000 0.297 103 F C 1.664 177.486 175.800 0.037 0.000 1.138 103 F CA -0.566 57.521 58.000 0.145 0.000 1.346 103 F CB -0.042 39.074 39.000 0.194 0.000 0.965 103 F HN -0.181 nan 8.300 nan 0.000 0.514 104 K N 0.503 120.956 120.400 0.088 0.000 2.366 104 K HA -0.042 4.279 4.320 0.002 0.000 0.198 104 K C 1.288 177.863 176.600 -0.043 0.000 1.044 104 K CA 0.808 57.120 56.287 0.042 0.000 0.973 104 K CB 0.105 32.646 32.500 0.067 0.000 0.767 104 K HN 0.263 nan 8.250 nan 0.000 0.475 105 E N 0.010 120.098 120.200 -0.188 0.000 2.431 105 E HA 0.134 4.486 4.350 0.002 0.000 0.200 105 E C 0.256 176.828 176.600 -0.048 0.000 0.995 105 E CA 0.067 56.380 56.400 -0.145 0.000 0.915 105 E CB 0.244 29.781 29.700 -0.271 0.000 0.930 105 E HN 0.106 nan 8.360 nan 0.000 0.496 106 L N 1.574 122.796 121.223 -0.002 0.000 2.511 106 L HA 0.157 4.498 4.340 0.002 0.000 0.239 106 L C 0.803 177.671 176.870 -0.003 0.000 1.400 106 L CA 0.190 55.032 54.840 0.004 0.000 1.226 106 L CB -0.314 41.752 42.059 0.012 0.000 1.475 106 L HN -0.127 nan 8.230 nan 0.000 0.428 107 K N 0.533 120.931 120.400 -0.003 0.000 2.589 107 K HA 0.017 4.338 4.320 0.002 0.000 0.192 107 K C 0.603 177.195 176.600 -0.013 0.000 1.029 107 K CA 0.265 56.553 56.287 0.002 0.000 1.031 107 K CB 0.107 32.611 32.500 0.007 0.000 0.821 107 K HN 0.473 nan 8.250 nan 0.000 0.502 108 N N 0.545 119.226 118.700 -0.031 0.000 2.160 108 N HA 0.030 4.771 4.740 0.002 0.000 0.226 108 N C -0.426 175.041 175.510 -0.073 0.000 1.256 108 N CA -0.231 52.792 53.050 -0.044 0.000 0.890 108 N CB 0.554 39.016 38.487 -0.041 0.000 1.116 108 N HN 0.051 nan 8.380 nan 0.000 0.517 109 L N 1.818 122.988 121.223 -0.088 0.000 2.490 109 L HA 0.036 4.377 4.340 0.002 0.000 0.274 109 L C 1.156 177.949 176.870 -0.128 0.000 1.201 109 L CA 1.045 55.801 54.840 -0.139 0.000 0.869 109 L CB 0.564 42.521 42.059 -0.169 0.000 1.123 109 L HN 0.106 nan 8.230 nan 0.000 0.484 110 E N 1.393 121.500 120.200 -0.155 0.000 2.399 110 E HA 0.168 4.519 4.350 0.002 0.000 0.205 110 E C -0.484 176.032 176.600 -0.141 0.000 0.906 110 E CA 0.297 56.622 56.400 -0.125 0.000 0.998 110 E CB 0.607 30.241 29.700 -0.110 0.000 1.002 110 E HN 0.694 nan 8.360 nan 0.000 0.501 111 T N 1.335 115.759 114.554 -0.216 0.000 2.921 111 T HA 0.527 4.878 4.350 0.002 0.000 0.297 111 T C -1.331 173.180 174.700 -0.316 0.000 1.013 111 T CA -0.645 61.315 62.100 -0.234 0.000 0.990 111 T CB 2.111 70.793 68.868 -0.309 0.000 1.023 111 T HN -0.052 nan 8.240 nan 0.000 0.447 112 L N 2.748 123.861 121.223 -0.184 0.000 2.438 112 L HA 0.799 5.141 4.340 0.002 0.000 0.270 112 L C -2.223 174.761 176.870 0.190 0.000 0.972 112 L CA -0.413 54.334 54.840 -0.154 0.000 0.831 112 L CB 1.272 43.162 42.059 -0.282 0.000 1.273 112 L HN 0.658 nan 8.230 nan 0.000 0.405 113 W N 5.610 126.968 121.300 0.097 0.000 2.538 113 W HA 0.619 5.281 4.660 0.003 0.000 0.322 113 W C -0.379 176.221 176.519 0.135 0.000 1.028 113 W CA -1.000 56.424 57.345 0.132 0.000 1.228 113 W CB 1.879 31.434 29.460 0.158 0.000 1.356 113 W HN 0.270 nan 8.180 nan 0.000 0.452 114 V N 2.316 122.434 119.914 0.340 0.000 2.925 114 V HA 0.073 4.194 4.120 0.002 0.000 0.361 114 V C 0.694 176.920 176.094 0.220 0.000 1.361 114 V CA -0.252 62.222 62.300 0.290 0.000 1.184 114 V CB -0.197 31.823 31.823 0.329 0.000 1.245 114 V HN 0.416 nan 8.190 nan 0.000 0.575 115 T N 0.817 115.473 114.554 0.170 0.000 2.748 115 T HA 0.111 4.462 4.350 0.002 0.000 0.304 115 T C 0.348 175.092 174.700 0.073 0.000 1.041 115 T CA 0.410 62.560 62.100 0.084 0.000 1.033 115 T CB 0.090 68.936 68.868 -0.037 0.000 0.995 115 T HN 0.626 nan 8.240 nan 0.000 0.536 116 D N 2.375 122.797 120.400 0.036 0.000 3.142 116 D HA -0.152 4.489 4.640 0.002 0.000 0.221 116 D C 0.012 176.346 176.300 0.056 0.000 1.193 116 D CA 0.662 54.676 54.000 0.022 0.000 0.900 116 D CB -0.459 40.335 40.800 -0.010 0.000 0.886 116 D HN 0.399 nan 8.370 nan 0.000 0.399 117 N N 0.318 119.061 118.700 0.071 0.000 3.621 117 N HA 0.311 5.053 4.740 0.002 0.000 0.345 117 N C 0.151 175.704 175.510 0.071 0.000 1.646 117 N CA -0.506 52.593 53.050 0.081 0.000 0.731 117 N CB 0.808 39.363 38.487 0.114 0.000 2.435 117 N HN 0.003 nan 8.380 nan 0.000 0.613 118 K N 0.530 120.975 120.400 0.074 0.000 2.860 118 K HA 0.333 4.654 4.320 0.002 0.000 0.204 118 K C -0.756 175.885 176.600 0.068 0.000 1.127 118 K CA -0.372 55.953 56.287 0.063 0.000 1.050 118 K CB 0.554 33.083 32.500 0.049 0.000 0.745 118 K HN 0.138 nan 8.250 nan 0.000 0.459 119 L N 2.015 123.291 121.223 0.088 0.000 2.601 119 L HA -0.064 4.277 4.340 0.002 0.000 0.277 119 L C 1.102 178.018 176.870 0.076 0.000 1.219 119 L CA 1.308 56.203 54.840 0.092 0.000 0.915 119 L CB 0.360 42.495 42.059 0.128 0.000 1.160 119 L HN 0.305 nan 8.230 nan 0.000 0.494 120 Q N 2.726 122.561 119.800 0.057 0.000 2.217 120 Q HA 0.526 4.867 4.340 0.002 0.000 0.217 120 Q C -0.224 175.799 176.000 0.039 0.000 0.844 120 Q CA 0.270 56.101 55.803 0.046 0.000 0.957 120 Q CB 0.895 29.653 28.738 0.033 0.000 1.127 120 Q HN 0.768 nan 8.270 nan 0.000 0.503 121 A N 0.564 123.407 122.820 0.039 0.000 2.583 121 A HA 0.577 4.898 4.320 0.002 0.000 0.292 121 A C -1.971 175.621 177.584 0.012 0.000 1.045 121 A CA -0.729 51.320 52.037 0.020 0.000 0.672 121 A CB 0.785 19.785 19.000 -0.000 0.000 1.283 121 A HN 0.136 nan 8.150 nan 0.000 0.419 122 L N 1.181 122.391 121.223 -0.020 0.000 2.333 122 L HA 0.479 4.820 4.340 0.002 0.000 0.280 122 L C -2.477 174.312 176.870 -0.135 0.000 1.004 122 L CA -1.991 52.805 54.840 -0.074 0.000 0.820 122 L CB 1.867 43.875 42.059 -0.085 0.000 1.247 122 L HN 0.408 nan 8.230 nan 0.000 0.416 123 P HA 0.084 nan 4.420 nan 0.000 0.261 123 P C 1.253 178.444 177.300 -0.182 0.000 1.183 123 P CA 0.081 63.093 63.100 -0.146 0.000 0.761 123 P CB 0.630 32.244 31.700 -0.143 0.000 0.785 124 I N 2.196 122.687 120.570 -0.132 0.000 2.231 124 I HA -0.314 3.857 4.170 0.002 0.000 0.251 124 I C 1.629 177.667 176.117 -0.132 0.000 1.076 124 I CA 2.207 63.432 61.300 -0.124 0.000 1.347 124 I CB -0.482 37.469 38.000 -0.083 0.000 1.038 124 I HN 0.535 nan 8.210 nan 0.000 0.429 125 G N -1.009 107.719 108.800 -0.121 0.000 4.100 125 G HA2 0.204 4.165 3.960 0.002 0.000 0.294 125 G HA3 0.204 4.165 3.960 0.002 0.000 0.294 125 G C 0.894 175.737 174.900 -0.095 0.000 1.040 125 G CA -0.035 45.014 45.100 -0.085 0.000 0.829 125 G HN 0.169 nan 8.290 nan 0.000 0.505 126 V N -0.046 119.724 119.914 -0.241 0.000 2.660 126 V HA -0.017 4.104 4.120 0.002 0.000 0.257 126 V C 1.466 177.520 176.094 -0.065 0.000 1.088 126 V CA 1.613 63.750 62.300 -0.271 0.000 1.106 126 V CB -0.439 31.064 31.823 -0.533 0.000 0.686 126 V HN 0.487 nan 8.190 nan 0.000 0.481 127 F N -0.969 119.073 119.950 0.153 0.000 2.698 127 F HA 0.294 4.822 4.527 0.002 0.000 0.304 127 F C 1.439 177.307 175.800 0.113 0.000 1.108 127 F CA -0.423 57.674 58.000 0.162 0.000 1.263 127 F CB 0.228 39.325 39.000 0.162 0.000 1.013 127 F HN 0.140 nan 8.300 nan 0.000 0.532 128 D N 0.226 120.750 120.400 0.207 0.000 2.178 128 D HA -0.131 4.510 4.640 0.002 0.000 0.201 128 D C 2.024 178.402 176.300 0.131 0.000 0.980 128 D CA 1.158 55.243 54.000 0.141 0.000 0.842 128 D CB 0.011 40.859 40.800 0.082 0.000 0.948 128 D HN 0.207 nan 8.370 nan 0.000 0.472 129 Q N -0.384 119.502 119.800 0.144 0.000 2.408 129 Q HA 0.083 4.424 4.340 0.002 0.000 0.205 129 Q C 0.161 176.221 176.000 0.101 0.000 0.919 129 Q CA 0.034 55.902 55.803 0.108 0.000 0.932 129 Q CB 0.290 29.083 28.738 0.093 0.000 1.058 129 Q HN 0.217 nan 8.270 nan 0.000 0.517 130 L N 1.542 122.844 121.223 0.133 0.000 2.382 130 L HA 0.037 4.378 4.340 0.002 0.000 0.259 130 L C 1.141 178.049 176.870 0.062 0.000 1.291 130 L CA 0.165 55.053 54.840 0.081 0.000 1.176 130 L CB -0.108 41.996 42.059 0.075 0.000 1.373 130 L HN -0.140 nan 8.230 nan 0.000 0.426 131 V N 0.682 120.623 119.914 0.046 0.000 3.406 131 V HA 0.010 4.131 4.120 0.002 0.000 0.263 131 V C 1.483 177.589 176.094 0.021 0.000 1.172 131 V CA 0.775 63.099 62.300 0.040 0.000 1.140 131 V CB -0.389 31.456 31.823 0.036 0.000 0.784 131 V HN 0.721 nan 8.190 nan 0.000 0.467 132 N N -0.088 118.615 118.700 0.004 0.000 2.205 132 N HA 0.183 4.924 4.740 0.002 0.000 0.201 132 N C 0.387 175.883 175.510 -0.024 0.000 1.128 132 N CA -0.159 52.885 53.050 -0.011 0.000 0.867 132 N CB 0.706 39.181 38.487 -0.021 0.000 0.996 132 N HN 0.311 nan 8.380 nan 0.000 0.503 133 L N 1.261 122.468 121.223 -0.027 0.000 2.578 133 L HA -0.030 4.311 4.340 0.002 0.000 0.279 133 L C 1.124 177.978 176.870 -0.027 0.000 1.227 133 L CA 0.328 55.140 54.840 -0.048 0.000 0.900 133 L CB 0.697 42.718 42.059 -0.062 0.000 1.144 133 L HN 0.109 nan 8.230 nan 0.000 0.496 134 A N 3.823 126.626 122.820 -0.028 0.000 2.138 134 A HA 0.242 4.563 4.320 0.002 0.000 0.203 134 A C 0.502 178.108 177.584 0.037 0.000 1.286 134 A CA 0.106 52.143 52.037 0.000 0.000 0.929 134 A CB 0.049 19.044 19.000 -0.008 0.000 0.975 134 A HN 0.693 nan 8.150 nan 0.000 0.480 135 E N -0.233 119.990 120.200 0.039 0.000 2.275 135 E HA 0.544 4.895 4.350 0.002 0.000 0.270 135 E C -2.145 174.534 176.600 0.133 0.000 0.882 135 E CA -0.650 55.830 56.400 0.133 0.000 0.758 135 E CB 1.749 31.526 29.700 0.128 0.000 1.195 135 E HN 0.177 nan 8.360 nan 0.000 0.419 136 L N 4.503 125.837 121.223 0.185 0.000 2.482 136 L HA 0.518 4.859 4.340 0.002 0.000 0.269 136 L C -1.691 175.300 176.870 0.202 0.000 0.967 136 L CA -0.277 54.636 54.840 0.122 0.000 0.851 136 L CB 1.406 43.419 42.059 -0.077 0.000 1.242 136 L HN 0.573 nan 8.230 nan 0.000 0.404 137 R N 5.752 126.416 120.500 0.272 0.000 2.514 137 R HA 0.670 5.011 4.340 0.002 0.000 0.301 137 R C -0.493 175.919 176.300 0.187 0.000 0.962 137 R CA -0.647 55.567 56.100 0.189 0.000 0.882 137 R CB 1.779 32.081 30.300 0.004 0.000 1.143 137 R HN 0.745 nan 8.270 nan 0.000 0.452 138 L N 1.130 122.462 121.223 0.183 0.000 3.519 138 L HA 0.200 4.541 4.340 0.002 0.000 0.323 138 L C -0.709 176.276 176.870 0.190 0.000 1.289 138 L CA -0.336 54.633 54.840 0.215 0.000 1.039 138 L CB 0.542 42.769 42.059 0.281 0.000 1.438 138 L HN 0.550 nan 8.230 nan 0.000 0.619 139 D N 1.328 121.829 120.400 0.168 0.000 2.364 139 D HA 0.122 4.763 4.640 0.002 0.000 0.236 139 D C 0.312 176.697 176.300 0.141 0.000 1.221 139 D CA -0.189 53.928 54.000 0.195 0.000 0.891 139 D CB 0.239 41.173 40.800 0.223 0.000 1.190 139 D HN -0.010 nan 8.370 nan 0.000 0.449 140 R N 0.463 121.065 120.500 0.170 0.000 3.059 140 R HA -0.185 4.156 4.340 0.002 0.000 0.251 140 R C -0.640 175.711 176.300 0.086 0.000 0.886 140 R CA 0.299 56.454 56.100 0.092 0.000 0.634 140 R CB -1.815 28.454 30.300 -0.052 0.000 1.282 140 R HN 0.478 nan 8.270 nan 0.000 0.487 141 N N 0.080 118.848 118.700 0.115 0.000 3.439 141 N HA 0.259 5.000 4.740 0.002 0.000 0.343 141 N C 0.060 175.627 175.510 0.095 0.000 1.597 141 N CA -0.687 52.426 53.050 0.105 0.000 0.733 141 N CB 0.749 39.314 38.487 0.131 0.000 1.973 141 N HN 0.135 nan 8.380 nan 0.000 0.646 142 Q N 0.913 120.764 119.800 0.086 0.000 2.182 142 Q HA 0.297 4.638 4.340 0.002 0.000 0.270 142 Q C -0.593 175.451 176.000 0.072 0.000 0.861 142 Q CA -0.466 55.379 55.803 0.071 0.000 1.098 142 Q CB 0.248 29.019 28.738 0.055 0.000 1.188 142 Q HN 0.288 nan 8.270 nan 0.000 0.464 143 L N 1.472 122.750 121.223 0.091 0.000 2.513 143 L HA -0.013 4.328 4.340 0.002 0.000 0.272 143 L C 1.267 178.180 176.870 0.073 0.000 1.187 143 L CA 0.829 55.724 54.840 0.091 0.000 0.895 143 L CB 0.609 42.744 42.059 0.126 0.000 1.147 143 L HN 0.022 nan 8.230 nan 0.000 0.483 144 K N 0.577 121.010 120.400 0.055 0.000 2.399 144 K HA 0.307 4.628 4.320 0.002 0.000 0.196 144 K C -0.147 176.475 176.600 0.036 0.000 1.103 144 K CA 0.336 56.648 56.287 0.041 0.000 0.986 144 K CB 0.652 33.169 32.500 0.028 0.000 0.952 144 K HN 0.630 nan 8.250 nan 0.000 0.541 145 S N -0.919 114.802 115.700 0.034 0.000 2.625 145 S HA 0.559 5.030 4.470 0.002 0.000 0.271 145 S C -1.618 172.992 174.600 0.017 0.000 1.161 145 S CA -0.889 57.323 58.200 0.020 0.000 0.820 145 S CB 1.354 64.554 63.200 -0.000 0.000 1.137 145 S HN 0.064 nan 8.310 nan 0.000 0.470 146 L N 1.568 122.787 121.223 -0.006 0.000 2.354 146 L HA 0.582 4.923 4.340 0.002 0.000 0.269 146 L C -2.674 174.137 176.870 -0.100 0.000 1.005 146 L CA -2.443 52.370 54.840 -0.046 0.000 0.819 146 L CB 1.782 43.823 42.059 -0.029 0.000 1.311 146 L HN 0.361 nan 8.230 nan 0.000 0.423 147 P HA 0.183 nan 4.420 nan 0.000 0.276 147 P C -2.132 175.075 177.300 -0.154 0.000 1.230 147 P CA -1.207 61.808 63.100 -0.141 0.000 0.776 147 P CB 0.409 32.011 31.700 -0.163 0.000 0.888 148 P HA -0.186 nan 4.420 nan 0.000 0.219 148 P C 0.428 177.670 177.300 -0.097 0.000 1.153 148 P CA 1.757 64.799 63.100 -0.096 0.000 0.865 148 P CB 0.073 31.732 31.700 -0.068 0.000 0.788 149 R N -1.890 118.553 120.500 -0.095 0.000 2.662 149 R HA 0.204 4.545 4.340 0.002 0.000 0.396 149 R C 1.385 177.635 176.300 -0.084 0.000 1.096 149 R CA -0.177 55.887 56.100 -0.060 0.000 1.081 149 R CB -0.111 30.174 30.300 -0.025 0.000 1.382 149 R HN 0.028 nan 8.270 nan 0.000 0.580 150 V N 0.364 120.145 119.914 -0.221 0.000 2.392 150 V HA -0.217 3.905 4.120 0.002 0.000 0.249 150 V C 1.069 177.084 176.094 -0.130 0.000 1.059 150 V CA 1.966 64.090 62.300 -0.294 0.000 1.051 150 V CB -0.187 31.299 31.823 -0.562 0.000 0.658 150 V HN 0.352 nan 8.190 nan 0.000 0.455 151 F N -0.395 119.671 119.950 0.194 0.000 2.693 151 F HA 0.193 4.721 4.527 0.001 0.000 0.303 151 F C 1.653 177.539 175.800 0.142 0.000 1.097 151 F CA 0.053 58.171 58.000 0.197 0.000 1.330 151 F CB -0.194 38.914 39.000 0.181 0.000 1.067 151 F HN 0.179 nan 8.300 nan 0.000 0.565 152 D N 0.029 120.566 120.400 0.228 0.000 2.265 152 D HA -0.144 4.498 4.640 0.002 0.000 0.208 152 D C 1.867 178.257 176.300 0.149 0.000 0.977 152 D CA 1.229 55.327 54.000 0.163 0.000 0.871 152 D CB -0.101 40.758 40.800 0.099 0.000 0.925 152 D HN 0.080 nan 8.370 nan 0.000 0.485 153 S N -0.615 115.185 115.700 0.168 0.000 2.556 153 S HA 0.174 4.645 4.470 0.002 0.000 0.216 153 S C 1.035 175.712 174.600 0.128 0.000 0.970 153 S CA -0.219 58.062 58.200 0.134 0.000 0.912 153 S CB 0.362 63.643 63.200 0.134 0.000 0.790 153 S HN 0.231 nan 8.310 nan 0.000 0.504 154 L N 2.278 123.596 121.223 0.157 0.000 2.727 154 L HA 0.187 4.529 4.340 0.002 0.000 0.237 154 L C 1.447 178.368 176.870 0.086 0.000 1.370 154 L CA -0.164 54.744 54.840 0.114 0.000 1.248 154 L CB -0.997 41.139 42.059 0.129 0.000 1.556 154 L HN 0.114 nan 8.230 nan 0.000 0.420 155 T N -0.007 114.593 114.554 0.075 0.000 2.652 155 T HA -0.199 4.152 4.350 0.002 0.000 0.267 155 T C 1.801 176.527 174.700 0.042 0.000 1.039 155 T CA 1.678 63.814 62.100 0.060 0.000 1.153 155 T CB -0.001 68.898 68.868 0.052 0.000 0.863 155 T HN 0.419 nan 8.240 nan 0.000 0.428 156 K N 0.427 120.847 120.400 0.033 0.000 2.555 156 K HA 0.139 4.461 4.320 0.002 0.000 0.193 156 K C 0.340 176.950 176.600 0.017 0.000 1.032 156 K CA -0.250 56.050 56.287 0.021 0.000 1.004 156 K CB -0.197 32.311 32.500 0.013 0.000 0.804 156 K HN 0.174 nan 8.250 nan 0.000 0.496 157 L N 1.574 122.809 121.223 0.020 0.000 2.540 157 L HA -0.078 4.263 4.340 0.002 0.000 0.276 157 L C 1.084 177.959 176.870 0.009 0.000 1.212 157 L CA 1.113 55.959 54.840 0.011 0.000 0.893 157 L CB 0.782 42.841 42.059 0.000 0.000 1.138 157 L HN 0.194 nan 8.230 nan 0.000 0.491 158 T N 1.297 115.868 114.554 0.029 0.000 2.958 158 T HA 0.169 4.520 4.350 0.002 0.000 0.256 158 T C -0.088 174.657 174.700 0.076 0.000 0.983 158 T CA -0.042 62.079 62.100 0.035 0.000 0.924 158 T CB -0.221 68.675 68.868 0.046 0.000 1.136 158 T HN 0.398 nan 8.240 nan 0.000 0.506 159 Y N 1.056 121.323 120.300 -0.054 0.000 2.329 159 Y HA 0.675 5.226 4.550 0.001 0.000 0.328 159 Y C -1.599 174.255 175.900 -0.077 0.000 0.992 159 Y CA -1.457 56.608 58.100 -0.059 0.000 1.151 159 Y CB 1.494 39.947 38.460 -0.012 0.000 1.150 159 Y HN 0.184 nan 8.280 nan 0.000 0.450 160 L N 6.625 127.593 121.223 -0.426 0.000 2.406 160 L HA 0.601 4.942 4.340 0.002 0.000 0.272 160 L C -1.177 175.449 176.870 -0.406 0.000 0.980 160 L CA -0.396 54.250 54.840 -0.323 0.000 0.831 160 L CB 1.587 43.436 42.059 -0.350 0.000 1.253 160 L HN 0.776 nan 8.230 nan 0.000 0.406 161 S N 4.603 120.196 115.700 -0.177 0.000 2.532 161 S HA 0.657 5.128 4.470 0.002 0.000 0.299 161 S C -0.404 174.244 174.600 0.079 0.000 1.105 161 S CA -0.704 57.446 58.200 -0.084 0.000 1.018 161 S CB 1.802 65.026 63.200 0.040 0.000 1.021 161 S HN 0.624 nan 8.310 nan 0.000 0.483 162 L N 2.483 123.782 121.223 0.127 0.000 3.358 162 L HA 0.432 4.773 4.340 0.002 0.000 0.301 162 L C 1.206 178.212 176.870 0.226 0.000 1.276 162 L CA -0.516 54.443 54.840 0.198 0.000 1.028 162 L CB 0.231 42.421 42.059 0.218 0.000 1.421 162 L HN 0.902 nan 8.230 nan 0.000 0.604 163 G N -1.350 107.640 108.800 0.317 0.000 2.614 163 G HA2 0.179 4.140 3.960 0.002 0.000 0.239 163 G HA3 0.179 4.140 3.960 0.002 0.000 0.239 163 G C -0.428 174.591 174.900 0.199 0.000 1.240 163 G CA 0.060 45.323 45.100 0.271 0.000 0.842 163 G HN 0.330 nan 8.290 nan 0.000 0.584 164 Y N -0.555 119.735 120.300 -0.016 0.000 2.994 164 Y HA -0.217 4.334 4.550 0.002 0.000 0.168 164 Y C 0.631 176.544 175.900 0.021 0.000 1.648 164 Y CA 1.030 59.110 58.100 -0.033 0.000 0.924 164 Y CB -1.781 36.635 38.460 -0.073 0.000 1.415 164 Y HN 0.753 nan 8.280 nan 0.000 0.391 165 N N -0.202 118.564 118.700 0.110 0.000 3.316 165 N HA 0.468 5.210 4.740 0.002 0.000 0.300 165 N C -0.405 175.145 175.510 0.068 0.000 1.567 165 N CA -1.043 52.070 53.050 0.105 0.000 0.821 165 N CB 0.825 39.386 38.487 0.124 0.000 1.748 165 N HN 0.142 nan 8.380 nan 0.000 0.603 166 E N 0.719 120.957 120.200 0.064 0.000 2.499 166 E HA 0.208 4.559 4.350 0.002 0.000 0.207 166 E C -0.705 175.921 176.600 0.043 0.000 1.034 166 E CA -0.282 56.145 56.400 0.045 0.000 1.098 166 E CB -0.086 29.637 29.700 0.039 0.000 1.148 166 E HN 0.262 nan 8.360 nan 0.000 0.447 167 L N 1.354 122.610 121.223 0.056 0.000 2.455 167 L HA 0.021 4.362 4.340 0.002 0.000 0.272 167 L C 1.514 178.409 176.870 0.041 0.000 1.174 167 L CA 0.879 55.754 54.840 0.058 0.000 0.869 167 L CB 0.594 42.706 42.059 0.088 0.000 1.130 167 L HN 0.075 nan 8.230 nan 0.000 0.474 168 Q N 0.988 120.807 119.800 0.032 0.000 2.316 168 Q HA 0.209 4.550 4.340 0.002 0.000 0.235 168 Q C -0.068 175.945 176.000 0.021 0.000 0.863 168 Q CA 0.291 56.105 55.803 0.020 0.000 0.939 168 Q CB 0.939 29.683 28.738 0.010 0.000 1.108 168 Q HN 0.821 nan 8.270 nan 0.000 0.522 169 S N -0.848 114.868 115.700 0.027 0.000 2.611 169 S HA 0.603 5.074 4.470 0.002 0.000 0.268 169 S C -1.427 173.188 174.600 0.025 0.000 1.156 169 S CA -0.942 57.271 58.200 0.022 0.000 0.817 169 S CB 1.020 64.222 63.200 0.002 0.000 1.122 169 S HN 0.087 nan 8.310 nan 0.000 0.466 170 L N 0.787 122.016 121.223 0.010 0.000 2.354 170 L HA 0.641 4.982 4.340 0.002 0.000 0.269 170 L C -2.704 174.126 176.870 -0.067 0.000 1.005 170 L CA -2.410 52.420 54.840 -0.016 0.000 0.819 170 L CB 2.210 44.270 42.059 0.002 0.000 1.311 170 L HN 0.481 nan 8.230 nan 0.000 0.423 171 P HA 0.122 nan 4.420 nan 0.000 0.271 171 P C -1.081 176.143 177.300 -0.126 0.000 1.220 171 P CA -0.416 62.624 63.100 -0.100 0.000 0.768 171 P CB 0.405 32.044 31.700 -0.103 0.000 0.848 172 K N 2.318 122.661 120.400 -0.095 0.000 2.491 172 K HA 0.216 4.537 4.320 0.002 0.000 0.279 172 K C 1.386 177.932 176.600 -0.089 0.000 1.026 172 K CA 1.122 57.353 56.287 -0.092 0.000 1.070 172 K CB -0.481 31.977 32.500 -0.069 0.000 0.887 172 K HN 0.814 nan 8.250 nan 0.000 0.481 173 G N 1.179 109.926 108.800 -0.089 0.000 2.176 173 G HA2 -0.340 3.622 3.960 0.002 0.000 0.253 173 G HA3 -0.340 3.622 3.960 0.002 0.000 0.253 173 G C 0.859 175.716 174.900 -0.072 0.000 0.979 173 G CA 0.284 45.353 45.100 -0.051 0.000 0.641 173 G HN 0.519 nan 8.290 nan 0.000 0.530 174 V N -2.599 117.190 119.914 -0.208 0.000 2.527 174 V HA -0.116 4.005 4.120 0.002 0.000 0.255 174 V C 2.179 178.171 176.094 -0.170 0.000 1.081 174 V CA 2.537 64.677 62.300 -0.267 0.000 1.092 174 V CB -0.852 30.655 31.823 -0.526 0.000 0.673 174 V HN 0.349 nan 8.190 nan 0.000 0.470 175 F N 0.419 120.467 119.950 0.164 0.000 2.678 175 F HA 0.271 4.799 4.527 0.001 0.000 0.291 175 F C 1.945 177.810 175.800 0.109 0.000 1.123 175 F CA -0.121 57.965 58.000 0.143 0.000 1.395 175 F CB -0.785 38.294 39.000 0.131 0.000 1.121 175 F HN 0.098 nan 8.300 nan 0.000 0.592 176 D N 1.020 121.556 120.400 0.227 0.000 2.248 176 D HA -0.227 4.414 4.640 0.002 0.000 0.191 176 D C 1.899 178.283 176.300 0.140 0.000 1.013 176 D CA 1.504 55.596 54.000 0.153 0.000 0.883 176 D CB -0.199 40.655 40.800 0.091 0.000 0.915 176 D HN 0.140 nan 8.370 nan 0.000 0.448 177 K N -0.275 120.214 120.400 0.148 0.000 2.366 177 K HA 0.012 4.333 4.320 0.002 0.000 0.198 177 K C 0.626 177.303 176.600 0.128 0.000 1.044 177 K CA 0.014 56.377 56.287 0.127 0.000 0.973 177 K CB -0.045 32.532 32.500 0.127 0.000 0.767 177 K HN 0.188 nan 8.250 nan 0.000 0.475 178 L N 2.626 123.944 121.223 0.158 0.000 2.416 178 L HA 0.025 4.366 4.340 0.002 0.000 0.243 178 L C 0.944 177.859 176.870 0.076 0.000 1.373 178 L CA 0.593 55.502 54.840 0.115 0.000 1.227 178 L CB -1.160 40.972 42.059 0.120 0.000 1.428 178 L HN 0.057 nan 8.230 nan 0.000 0.425 179 T N -4.873 109.720 114.554 0.067 0.000 3.406 179 T HA 0.191 4.542 4.350 0.002 0.000 0.244 179 T C 1.028 175.747 174.700 0.031 0.000 0.949 179 T CA 0.053 62.184 62.100 0.050 0.000 0.926 179 T CB -0.039 68.861 68.868 0.053 0.000 1.089 179 T HN 0.280 nan 8.240 nan 0.000 0.604 180 S N -0.219 115.493 115.700 0.020 0.000 2.800 180 S HA 0.267 4.738 4.470 0.002 0.000 0.266 180 S C -0.065 174.531 174.600 -0.006 0.000 1.029 180 S CA -0.614 57.592 58.200 0.010 0.000 1.302 180 S CB 0.204 63.413 63.200 0.015 0.000 1.212 180 S HN 0.498 nan 8.310 nan 0.000 0.683 181 L N 3.004 124.214 121.223 -0.021 0.000 2.540 181 L HA 0.200 4.541 4.340 0.002 0.000 0.276 181 L C 0.981 177.808 176.870 -0.072 0.000 1.212 181 L CA 0.860 55.663 54.840 -0.062 0.000 0.893 181 L CB 0.479 42.473 42.059 -0.108 0.000 1.138 181 L HN -0.106 nan 8.230 nan 0.000 0.491 182 K N 2.772 123.131 120.400 -0.069 0.000 2.329 182 K HA 0.223 4.544 4.320 0.002 0.000 0.198 182 K C -0.075 176.455 176.600 -0.118 0.000 1.085 182 K CA 0.460 56.709 56.287 -0.063 0.000 0.961 182 K CB 0.383 32.878 32.500 -0.008 0.000 0.971 182 K HN 0.669 nan 8.250 nan 0.000 0.502 183 E N 0.653 120.752 120.200 -0.169 0.000 2.248 183 E HA 0.379 4.730 4.350 0.002 0.000 0.267 183 E C -1.792 174.524 176.600 -0.474 0.000 0.877 183 E CA -0.662 55.553 56.400 -0.308 0.000 0.759 183 E CB 1.360 30.887 29.700 -0.287 0.000 1.182 183 E HN -0.131 nan 8.360 nan 0.000 0.418 184 L N 4.160 125.094 121.223 -0.481 0.000 2.439 184 L HA 0.507 4.848 4.340 0.002 0.000 0.270 184 L C -1.667 174.909 176.870 -0.489 0.000 0.972 184 L CA -0.296 54.243 54.840 -0.502 0.000 0.836 184 L CB 1.513 43.256 42.059 -0.528 0.000 1.255 184 L HN 0.531 nan 8.230 nan 0.000 0.404 185 R N 6.100 126.316 120.500 -0.474 0.000 2.360 185 R HA 0.538 4.879 4.340 0.002 0.000 0.318 185 R C -0.280 175.873 176.300 -0.245 0.000 0.950 185 R CA -0.483 55.293 56.100 -0.539 0.000 0.837 185 R CB 1.420 31.265 30.300 -0.758 0.000 1.165 185 R HN 0.708 nan 8.270 nan 0.000 0.458 186 L N 3.264 124.398 121.223 -0.148 0.000 2.906 186 L HA 0.218 4.559 4.340 0.002 0.000 0.255 186 L C 0.144 177.113 176.870 0.165 0.000 1.166 186 L CA -0.628 54.255 54.840 0.071 0.000 0.977 186 L CB -0.067 42.062 42.059 0.116 0.000 1.313 186 L HN 0.515 nan 8.230 nan 0.000 0.549 187 Y N -0.586 119.659 120.300 -0.091 0.000 2.394 187 Y HA 0.083 4.635 4.550 0.002 0.000 0.351 187 Y C 0.901 176.639 175.900 -0.271 0.000 1.272 187 Y CA -1.579 56.432 58.100 -0.149 0.000 1.508 187 Y CB -0.509 37.858 38.460 -0.155 0.000 1.369 187 Y HN 0.146 nan 8.280 nan 0.000 0.639 188 N N 1.499 120.050 118.700 -0.249 0.000 2.705 188 N HA -0.263 4.478 4.740 0.002 0.000 0.255 188 N C -0.670 174.681 175.510 -0.264 0.000 1.008 188 N CA 1.007 53.773 53.050 -0.474 0.000 0.742 188 N CB -1.002 36.707 38.487 -1.298 0.000 0.906 188 N HN 0.774 nan 8.380 nan 0.000 0.541 189 N N 0.105 118.743 118.700 -0.104 0.000 3.512 189 N HA 0.285 5.026 4.740 0.002 0.000 0.360 189 N C -0.216 175.278 175.510 -0.027 0.000 1.593 189 N CA -0.442 52.589 53.050 -0.033 0.000 0.672 189 N CB 0.679 39.180 38.487 0.025 0.000 2.105 189 N HN 0.094 nan 8.380 nan 0.000 0.645 190 Q N 1.114 120.911 119.800 -0.005 0.000 2.215 190 Q HA 0.347 4.688 4.340 0.002 0.000 0.337 190 Q C -0.884 175.112 176.000 -0.006 0.000 0.887 190 Q CA -0.308 55.487 55.803 -0.014 0.000 1.134 190 Q CB 0.844 29.577 28.738 -0.008 0.000 1.303 190 Q HN 0.251 nan 8.270 nan 0.000 0.421 191 L N 1.456 122.681 121.223 0.004 0.000 2.584 191 L HA -0.025 4.316 4.340 0.002 0.000 0.272 191 L C 1.095 177.961 176.870 -0.008 0.000 1.195 191 L CA 0.996 55.846 54.840 0.018 0.000 0.920 191 L CB 0.539 42.629 42.059 0.052 0.000 1.173 191 L HN 0.236 nan 8.230 nan 0.000 0.489 192 K N 3.221 123.619 120.400 -0.003 0.000 2.262 192 K HA 0.104 4.426 4.320 0.002 0.000 0.200 192 K C 0.079 176.678 176.600 -0.001 0.000 1.049 192 K CA 0.555 56.835 56.287 -0.013 0.000 0.979 192 K CB 0.389 32.883 32.500 -0.009 0.000 0.773 192 K HN 0.638 nan 8.250 nan 0.000 0.474 193 R N -1.143 119.366 120.500 0.014 0.000 2.644 193 R HA 0.284 4.625 4.340 0.002 0.000 0.257 193 R C -1.068 175.247 176.300 0.025 0.000 1.082 193 R CA -0.943 55.171 56.100 0.023 0.000 0.927 193 R CB 0.540 30.843 30.300 0.005 0.000 1.258 193 R HN -0.125 nan 8.270 nan 0.000 0.459 194 V N -0.516 119.415 119.914 0.029 0.000 2.686 194 V HA 0.552 4.673 4.120 0.002 0.000 0.295 194 V C -2.176 173.868 176.094 -0.082 0.000 1.057 194 V CA -1.950 60.348 62.300 -0.003 0.000 1.012 194 V CB 0.514 32.341 31.823 0.007 0.000 1.006 194 V HN 0.663 nan 8.190 nan 0.000 0.477 195 P HA 0.114 nan 4.420 nan 0.000 0.271 195 P C 1.004 178.200 177.300 -0.174 0.000 1.244 195 P CA -0.085 62.937 63.100 -0.129 0.000 0.793 195 P CB 0.534 32.158 31.700 -0.127 0.000 0.984 196 E N 0.490 120.606 120.200 -0.141 0.000 2.045 196 E HA -0.194 4.157 4.350 0.002 0.000 0.212 196 E C 0.840 177.332 176.600 -0.180 0.000 1.039 196 E CA 1.846 58.158 56.400 -0.146 0.000 0.860 196 E CB -0.663 28.973 29.700 -0.107 0.000 0.776 196 E HN 0.605 nan 8.360 nan 0.000 0.467 197 G N -1.250 107.455 108.800 -0.159 0.000 4.959 197 G HA2 0.491 4.452 3.960 0.002 0.000 0.297 197 G HA3 0.491 4.452 3.960 0.002 0.000 0.297 197 G C 0.438 175.246 174.900 -0.153 0.000 1.351 197 G CA 0.297 45.308 45.100 -0.148 0.000 1.016 197 G HN 0.358 nan 8.290 nan 0.000 0.592 198 A N 0.249 122.885 122.820 -0.307 0.000 1.940 198 A HA 0.079 4.400 4.320 0.002 0.000 0.219 198 A C 1.510 178.995 177.584 -0.166 0.000 1.176 198 A CA 1.056 52.898 52.037 -0.325 0.000 0.631 198 A CB -0.380 18.247 19.000 -0.622 0.000 0.814 198 A HN 0.516 nan 8.150 nan 0.000 0.446 199 F N -0.871 119.156 119.950 0.129 0.000 2.653 199 F HA 0.142 4.670 4.527 0.001 0.000 0.304 199 F C 1.157 176.999 175.800 0.070 0.000 1.092 199 F CA -0.450 57.603 58.000 0.088 0.000 1.279 199 F CB 0.272 39.317 39.000 0.074 0.000 1.044 199 F HN 0.037 nan 8.300 nan 0.000 0.564 200 D N 1.011 121.507 120.400 0.161 0.000 2.190 200 D HA -0.135 4.507 4.640 0.002 0.000 0.200 200 D C 1.835 178.203 176.300 0.113 0.000 0.992 200 D CA 1.236 55.304 54.000 0.114 0.000 0.854 200 D CB -0.018 40.815 40.800 0.054 0.000 0.936 200 D HN 0.148 nan 8.370 nan 0.000 0.462 201 K N 0.041 120.517 120.400 0.126 0.000 2.374 201 K HA 0.177 4.498 4.320 0.002 0.000 0.196 201 K C 0.614 177.275 176.600 0.102 0.000 1.023 201 K CA -0.057 56.293 56.287 0.106 0.000 1.103 201 K CB 0.601 33.165 32.500 0.106 0.000 0.848 201 K HN 0.222 nan 8.250 nan 0.000 0.528 202 L N 2.475 123.767 121.223 0.115 0.000 2.796 202 L HA 0.105 4.446 4.340 0.002 0.000 0.235 202 L C 1.508 178.406 176.870 0.046 0.000 1.344 202 L CA -0.231 54.648 54.840 0.065 0.000 1.245 202 L CB -0.371 41.711 42.059 0.039 0.000 1.556 202 L HN 0.070 nan 8.230 nan 0.000 0.423 203 T N -3.885 110.700 114.554 0.051 0.000 2.962 203 T HA -0.094 4.257 4.350 0.002 0.000 0.270 203 T C 1.204 175.919 174.700 0.025 0.000 1.088 203 T CA 0.826 62.954 62.100 0.046 0.000 1.127 203 T CB 0.030 68.927 68.868 0.047 0.000 0.883 203 T HN 0.308 nan 8.240 nan 0.000 0.493 204 E N 0.557 120.764 120.200 0.010 0.000 2.465 204 E HA 0.295 4.646 4.350 0.002 0.000 0.195 204 E C 0.311 176.895 176.600 -0.027 0.000 1.028 204 E CA -0.338 56.060 56.400 -0.004 0.000 0.899 204 E CB -0.004 29.695 29.700 -0.001 0.000 1.032 204 E HN 0.400 nan 8.360 nan 0.000 0.468 205 L N 1.546 122.742 121.223 -0.045 0.000 2.455 205 L HA 0.043 4.385 4.340 0.002 0.000 0.272 205 L C 0.942 177.759 176.870 -0.088 0.000 1.174 205 L CA 0.865 55.649 54.840 -0.093 0.000 0.869 205 L CB 0.605 42.580 42.059 -0.140 0.000 1.130 205 L HN -0.012 nan 8.230 nan 0.000 0.474 206 K N 1.952 122.293 120.400 -0.098 0.000 2.435 206 K HA 0.156 4.477 4.320 0.002 0.000 0.199 206 K C -0.199 176.335 176.600 -0.111 0.000 1.153 206 K CA 0.215 56.452 56.287 -0.083 0.000 0.974 206 K CB 0.819 33.286 32.500 -0.055 0.000 0.997 206 K HN 0.569 nan 8.250 nan 0.000 0.547 207 T N 1.641 116.105 114.554 -0.150 0.000 2.881 207 T HA 0.383 4.734 4.350 0.002 0.000 0.291 207 T C -1.619 172.921 174.700 -0.267 0.000 0.990 207 T CA -0.579 61.414 62.100 -0.180 0.000 0.976 207 T CB 1.791 70.571 68.868 -0.147 0.000 0.970 207 T HN -0.096 nan 8.240 nan 0.000 0.438 208 L N 3.841 124.889 121.223 -0.291 0.000 2.377 208 L HA 0.561 4.903 4.340 0.002 0.000 0.270 208 L C -0.843 175.839 176.870 -0.313 0.000 0.991 208 L CA -0.439 54.176 54.840 -0.375 0.000 0.851 208 L CB 0.835 42.603 42.059 -0.485 0.000 1.218 208 L HN 0.446 nan 8.230 nan 0.000 0.420 209 K N 5.820 126.013 120.400 -0.344 0.000 2.240 209 K HA 0.515 4.836 4.320 0.002 0.000 0.271 209 K C 0.021 176.501 176.600 -0.199 0.000 1.018 209 K CA -0.243 55.863 56.287 -0.302 0.000 0.874 209 K CB 1.568 33.742 32.500 -0.542 0.000 1.098 209 K HN 0.657 nan 8.250 nan 0.000 0.458 210 L N 1.955 123.155 121.223 -0.039 0.000 3.217 210 L HA 0.059 4.400 4.340 0.002 0.000 0.288 210 L C 0.163 177.104 176.870 0.118 0.000 1.202 210 L CA -0.320 54.564 54.840 0.073 0.000 1.027 210 L CB 0.380 42.534 42.059 0.157 0.000 1.427 210 L HN 0.717 nan 8.230 nan 0.000 0.600 211 D N 0.089 120.562 120.400 0.121 0.000 2.419 211 D HA -0.107 4.534 4.640 0.002 0.000 0.236 211 D C -0.231 176.102 176.300 0.056 0.000 1.165 211 D CA 0.089 54.154 54.000 0.108 0.000 0.882 211 D CB 0.472 41.343 40.800 0.119 0.000 1.201 211 D HN 0.050 nan 8.370 nan 0.000 0.443 212 N N 0.508 119.202 118.700 -0.011 0.000 2.621 212 N HA -0.173 4.569 4.740 0.002 0.000 0.269 212 N C -1.363 174.100 175.510 -0.078 0.000 1.154 212 N CA 0.725 53.737 53.050 -0.064 0.000 0.696 212 N CB -0.926 37.506 38.487 -0.093 0.000 0.878 212 N HN 0.552 nan 8.380 nan 0.000 0.550 213 N N -0.263 118.376 118.700 -0.102 0.000 3.574 213 N HA 0.395 5.136 4.740 0.002 0.000 0.340 213 N C -0.785 174.639 175.510 -0.142 0.000 1.650 213 N CA -0.682 52.312 53.050 -0.093 0.000 0.762 213 N CB 0.671 39.127 38.487 -0.051 0.000 2.206 213 N HN 0.193 nan 8.380 nan 0.000 0.621 214 Q N 0.587 120.310 119.800 -0.128 0.000 2.233 214 Q HA 0.420 4.761 4.340 0.002 0.000 0.340 214 Q C -1.070 174.828 176.000 -0.169 0.000 0.899 214 Q CA -0.120 55.596 55.803 -0.145 0.000 1.139 214 Q CB 0.324 29.011 28.738 -0.084 0.000 1.273 214 Q HN 0.304 nan 8.270 nan 0.000 0.431 215 L N 0.736 121.791 121.223 -0.281 0.000 2.349 215 L HA 0.216 4.557 4.340 0.002 0.000 0.275 215 L C 1.131 177.800 176.870 -0.334 0.000 1.115 215 L CA -0.244 54.436 54.840 -0.266 0.000 0.820 215 L CB 0.646 42.540 42.059 -0.274 0.000 1.135 215 L HN 0.058 nan 8.230 nan 0.000 0.445 216 K N 2.564 122.954 120.400 -0.018 0.000 2.348 216 K HA 0.174 4.496 4.320 0.002 0.000 0.194 216 K C 0.025 176.888 176.600 0.438 0.000 1.052 216 K CA 0.204 56.565 56.287 0.124 0.000 1.004 216 K CB 0.563 33.114 32.500 0.085 0.000 0.873 216 K HN 0.683 nan 8.250 nan 0.000 0.523 217 R N -1.470 119.320 120.500 0.484 0.000 2.979 217 R HA 0.288 4.630 4.340 0.002 0.000 0.286 217 R C -1.059 175.434 176.300 0.322 0.000 0.972 217 R CA -0.826 55.558 56.100 0.472 0.000 0.828 217 R CB 0.116 30.555 30.300 0.233 0.000 1.368 217 R HN -0.166 nan 8.270 nan 0.000 0.511 218 V N -2.302 117.701 119.914 0.147 0.000 2.864 218 V HA 0.877 4.998 4.120 0.002 0.000 0.314 218 V C -2.258 173.779 176.094 -0.095 0.000 1.073 218 V CA -2.389 59.910 62.300 -0.003 0.000 0.956 218 V CB 1.720 33.421 31.823 -0.202 0.000 1.023 218 V HN 0.898 nan 8.190 nan 0.000 0.435 219 P HA 0.120 nan 4.420 nan 0.000 0.270 219 P C -0.301 176.733 177.300 -0.444 0.000 1.223 219 P CA -0.079 62.884 63.100 -0.228 0.000 0.785 219 P CB 0.535 32.110 31.700 -0.208 0.000 0.923 220 E N 0.357 120.285 120.200 -0.454 0.000 2.417 220 E HA 0.189 4.541 4.350 0.002 0.000 0.261 220 E C 1.032 177.065 176.600 -0.945 0.000 1.000 220 E CA 0.657 56.589 56.400 -0.781 0.000 0.919 220 E CB -0.653 28.831 29.700 -0.361 0.000 0.955 220 E HN 0.774 nan 8.360 nan 0.000 0.455 221 G N 3.130 110.902 108.800 -1.713 0.000 2.179 221 G HA2 -0.401 3.560 3.960 0.002 0.000 0.260 221 G HA3 -0.401 3.560 3.960 0.002 0.000 0.260 221 G C 0.983 175.603 174.900 -0.467 0.000 0.977 221 G CA 0.526 45.184 45.100 -0.737 0.000 0.641 221 G HN 0.828 nan 8.290 nan 0.000 0.533 222 A N -0.493 121.929 122.820 -0.663 0.000 2.093 222 A HA 0.222 4.543 4.320 0.002 0.000 0.222 222 A C 1.781 179.226 177.584 -0.232 0.000 1.162 222 A CA 1.996 53.754 52.037 -0.464 0.000 0.655 222 A CB -0.437 18.162 19.000 -0.668 0.000 0.805 222 A HN 0.940 nan 8.150 nan 0.000 0.461 223 F N -1.593 118.298 119.950 -0.098 0.000 2.706 223 F HA 0.093 4.621 4.527 0.002 0.000 0.313 223 F C 1.114 176.861 175.800 -0.088 0.000 1.096 223 F CA -0.513 57.279 58.000 -0.347 0.000 1.219 223 F CB 0.456 38.612 39.000 -1.406 0.000 1.051 223 F HN 0.058 nan 8.300 nan 0.000 0.568 224 D N 0.465 121.005 120.400 0.232 0.000 2.228 224 D HA -0.153 4.488 4.640 0.002 0.000 0.203 224 D C 1.929 178.382 176.300 0.255 0.000 0.988 224 D CA 1.391 55.570 54.000 0.299 0.000 0.864 224 D CB -0.113 40.805 40.800 0.197 0.000 0.928 224 D HN 0.122 nan 8.370 nan 0.000 0.469 225 S N -0.341 115.483 115.700 0.207 0.000 2.524 225 S HA 0.127 4.598 4.470 0.002 0.000 0.216 225 S C 1.461 176.160 174.600 0.166 0.000 0.987 225 S CA -0.154 58.145 58.200 0.166 0.000 0.909 225 S CB 0.295 63.578 63.200 0.138 0.000 0.781 225 S HN 0.247 nan 8.310 nan 0.000 0.521 226 L N 2.496 123.845 121.223 0.210 0.000 2.922 226 L HA 0.206 4.547 4.340 0.002 0.000 0.244 226 L C 0.322 177.299 176.870 0.179 0.000 1.324 226 L CA 0.089 55.025 54.840 0.160 0.000 1.172 226 L CB -0.756 41.361 42.059 0.097 0.000 1.545 226 L HN 0.231 nan 8.230 nan 0.000 0.438 227 E N 0.543 120.831 120.200 0.146 0.000 2.371 227 E HA 0.143 4.494 4.350 0.002 0.000 0.257 227 E C 0.408 177.037 176.600 0.049 0.000 1.134 227 E CA -0.387 56.071 56.400 0.097 0.000 0.919 227 E CB 0.502 30.250 29.700 0.081 0.000 1.025 227 E HN 0.146 nan 8.360 nan 0.000 0.438 228 K N -0.790 119.621 120.400 0.018 0.000 3.553 228 K HA -0.221 4.100 4.320 0.002 0.000 0.303 228 K C -0.237 176.355 176.600 -0.015 0.000 1.327 228 K CA 0.229 56.516 56.287 -0.001 0.000 0.983 228 K CB -1.331 31.171 32.500 0.004 0.000 1.275 228 K HN 0.324 nan 8.250 nan 0.000 0.453 229 L N 1.812 123.031 121.223 -0.007 0.000 2.367 229 L HA 0.099 4.440 4.340 0.002 0.000 0.275 229 L C 1.071 177.912 176.870 -0.048 0.000 1.129 229 L CA 0.487 55.307 54.840 -0.033 0.000 0.839 229 L CB 0.771 42.825 42.059 -0.008 0.000 1.133 229 L HN -0.049 nan 8.230 nan 0.000 0.453 230 K N 3.973 124.335 120.400 -0.064 0.000 2.306 230 K HA 0.242 4.563 4.320 0.002 0.000 0.200 230 K C -0.140 176.417 176.600 -0.071 0.000 1.083 230 K CA 0.397 56.646 56.287 -0.063 0.000 0.959 230 K CB 0.150 32.619 32.500 -0.053 0.000 0.994 230 K HN 0.543 nan 8.250 nan 0.000 0.492 231 M N 1.599 121.148 119.600 -0.084 0.000 2.253 231 M HA 0.386 4.868 4.480 0.002 0.000 0.314 231 M C -1.845 174.385 176.300 -0.117 0.000 1.019 231 M CA -1.165 54.084 55.300 -0.086 0.000 0.932 231 M CB 1.477 34.032 32.600 -0.076 0.000 1.606 231 M HN -0.067 nan 8.290 nan 0.000 0.430 232 L N 5.096 126.257 121.223 -0.103 0.000 2.372 232 L HA 0.556 4.897 4.340 0.002 0.000 0.274 232 L C -1.390 175.437 176.870 -0.072 0.000 0.988 232 L CA 0.044 54.807 54.840 -0.129 0.000 0.833 232 L CB 1.785 43.761 42.059 -0.139 0.000 1.236 232 L HN 0.625 nan 8.230 nan 0.000 0.410 233 Q N 6.444 126.204 119.800 -0.067 0.000 2.400 233 Q HA 0.405 4.747 4.340 0.002 0.000 0.255 233 Q C -0.051 175.993 176.000 0.074 0.000 1.008 233 Q CA -0.081 55.724 55.803 0.003 0.000 0.841 233 Q CB 1.892 30.625 28.738 -0.008 0.000 1.220 233 Q HN 0.796 nan 8.270 nan 0.000 0.474 234 L N 0.921 122.234 121.223 0.150 0.000 2.858 234 L HA 0.074 4.416 4.340 0.002 0.000 0.251 234 L C 1.182 178.291 176.870 0.398 0.000 1.149 234 L CA -0.172 54.868 54.840 0.333 0.000 0.955 234 L CB 0.283 42.569 42.059 0.378 0.000 1.289 234 L HN 0.492 nan 8.230 nan 0.000 0.542 235 Q N 0.900 120.844 119.800 0.239 0.000 2.614 235 Q HA -0.100 4.241 4.340 0.002 0.000 0.244 235 Q C -0.262 175.794 176.000 0.093 0.000 1.097 235 Q CA 0.355 56.270 55.803 0.188 0.000 0.986 235 Q CB 0.240 29.048 28.738 0.117 0.000 1.308 235 Q HN 0.111 nan 8.270 nan 0.000 0.546 236 E N 0.148 120.370 120.200 0.036 0.000 2.320 236 E HA -0.176 4.175 4.350 0.002 0.000 0.234 236 E C -1.095 175.412 176.600 -0.154 0.000 1.183 236 E CA 0.657 57.031 56.400 -0.042 0.000 0.713 236 E CB -1.618 28.066 29.700 -0.025 0.000 1.226 236 E HN 0.657 nan 8.360 nan 0.000 0.382 237 N N 0.385 118.896 118.700 -0.315 0.000 2.235 237 N HA 0.244 4.985 4.740 0.002 0.000 0.293 237 N C -2.539 172.570 175.510 -0.670 0.000 1.083 237 N CA -1.285 51.375 53.050 -0.651 0.000 0.801 237 N CB 2.365 40.115 38.487 -1.229 0.000 1.559 237 N HN -0.200 nan 8.380 nan 0.000 0.472 238 P HA 0.100 nan 4.420 nan 0.000 0.220 238 P C -0.564 176.668 177.300 -0.113 0.000 1.778 238 P CA -0.278 62.685 63.100 -0.228 0.000 0.912 238 P CB -0.897 30.719 31.700 -0.140 0.000 1.861 239 W N 2.514 123.836 121.300 0.037 0.000 2.534 239 W HA -0.044 4.617 4.660 0.002 0.000 0.340 239 W C 0.561 177.100 176.519 0.034 0.000 1.352 239 W CA -0.683 56.687 57.345 0.041 0.000 1.305 239 W CB 0.002 29.491 29.460 0.049 0.000 1.299 239 W HN 0.265 nan 8.180 nan 0.000 0.572 240 D N 3.157 123.717 120.400 0.266 0.000 2.396 240 D HA 0.169 4.810 4.640 0.002 0.000 0.225 240 D C 0.030 176.414 176.300 0.139 0.000 1.121 240 D CA -0.823 53.272 54.000 0.159 0.000 0.853 240 D CB 0.476 41.338 40.800 0.103 0.000 1.043 240 D HN 0.283 nan 8.370 nan 0.000 0.500 241 C N 2.009 121.381 119.300 0.119 0.000 2.524 241 C HA 0.142 4.603 4.460 0.002 0.000 0.301 241 C C 1.620 176.647 174.990 0.062 0.000 1.296 241 C CA -0.315 58.752 59.018 0.083 0.000 1.683 241 C CB -1.680 26.103 27.740 0.071 0.000 1.764 241 C HN 0.737 nan 8.230 nan 0.000 0.597 242 T N 0.868 115.460 114.554 0.063 0.000 3.287 242 T HA 0.315 4.667 4.350 0.002 0.000 0.253 242 T C -0.022 174.704 174.700 0.043 0.000 0.975 242 T CA 0.220 62.349 62.100 0.048 0.000 0.912 242 T CB -0.999 67.896 68.868 0.045 0.000 1.071 242 T HN 0.796 nan 8.240 nan 0.000 0.578 243 C N 1.210 120.538 119.300 0.045 0.000 2.925 243 C HA 0.396 4.857 4.460 0.002 0.000 0.364 243 C C -0.255 174.761 174.990 0.044 0.000 1.118 243 C CA -1.892 57.150 59.018 0.040 0.000 1.075 243 C CB -0.204 27.560 27.740 0.039 0.000 1.398 243 C HN 0.529 nan 8.230 nan 0.000 0.543 244 N N 1.395 120.117 118.700 0.038 0.000 2.231 244 N HA 0.437 5.178 4.740 0.002 0.000 0.223 244 N C 1.130 176.669 175.510 0.048 0.000 1.329 244 N CA 0.941 54.016 53.050 0.042 0.000 0.889 244 N CB 0.182 38.690 38.487 0.036 0.000 1.125 244 N HN 2.736 nan 8.380 nan 0.000 0.447 245 G N -1.363 107.470 108.800 0.056 0.000 2.231 245 G HA2 -0.248 3.713 3.960 0.002 0.000 0.206 245 G HA3 -0.248 3.713 3.960 0.002 0.000 0.206 245 G C 0.427 175.375 174.900 0.080 0.000 0.996 245 G CA 0.297 45.432 45.100 0.059 0.000 0.645 245 G HN 0.618 nan 8.290 nan 0.000 0.498 246 I N 1.027 121.642 120.570 0.075 0.000 4.181 246 I HA 0.431 4.602 4.170 0.002 0.000 0.331 246 I C 2.138 178.281 176.117 0.042 0.000 1.312 246 I CA 0.013 61.350 61.300 0.062 0.000 1.146 246 I CB -0.001 38.037 38.000 0.064 0.000 1.074 246 I HN 0.269 nan 8.210 nan 0.000 0.402 247 I N -0.024 120.584 120.570 0.063 0.000 2.286 247 I HA -0.295 3.876 4.170 0.002 0.000 0.248 247 I C 2.361 178.521 176.117 0.072 0.000 1.115 247 I CA 1.588 62.922 61.300 0.056 0.000 1.392 247 I CB -0.658 37.379 38.000 0.063 0.000 1.065 247 I HN 0.341 nan 8.210 nan 0.000 0.418 248 Y N 1.625 121.932 120.300 0.011 0.000 2.097 248 Y HA -0.321 4.230 4.550 0.002 0.000 0.282 248 Y C 2.642 178.583 175.900 0.068 0.000 1.152 248 Y CA 1.928 60.044 58.100 0.027 0.000 1.136 248 Y CB -0.356 38.088 38.460 -0.027 0.000 0.975 248 Y HN 0.042 nan 8.280 nan 0.000 0.498 249 M N 0.011 119.516 119.600 -0.159 0.000 2.149 249 M HA -0.166 4.315 4.480 0.002 0.000 0.261 249 M C 2.224 178.455 176.300 -0.114 0.000 1.064 249 M CA 2.095 57.269 55.300 -0.209 0.000 1.102 249 M CB -0.292 32.220 32.600 -0.147 0.000 1.369 249 M HN 0.437 nan 8.290 nan 0.000 0.408 250 A N 0.686 123.453 122.820 -0.090 0.000 1.855 250 A HA -0.150 4.171 4.320 0.002 0.000 0.215 250 A C 2.086 179.639 177.584 -0.052 0.000 1.191 250 A CA 1.559 53.559 52.037 -0.063 0.000 0.613 250 A CB -0.587 18.387 19.000 -0.043 0.000 0.829 250 A HN 0.418 nan 8.150 nan 0.000 0.442 251 K N -1.280 119.090 120.400 -0.050 0.000 2.020 251 K HA -0.233 4.088 4.320 0.002 0.000 0.212 251 K C 1.767 178.332 176.600 -0.058 0.000 1.050 251 K CA 1.664 57.925 56.287 -0.043 0.000 0.929 251 K CB -0.629 31.865 32.500 -0.009 0.000 0.714 251 K HN 0.737 nan 8.250 nan 0.000 0.443 252 W N 1.907 123.031 121.300 -0.294 0.000 2.332 252 W HA -0.201 4.460 4.660 0.001 0.000 0.321 252 W C 2.039 178.456 176.519 -0.171 0.000 1.219 252 W CA 1.618 58.801 57.345 -0.271 0.000 1.277 252 W CB -0.567 28.598 29.460 -0.493 0.000 1.161 252 W HN -0.028 nan 8.180 nan 0.000 0.476 253 L N 0.648 121.950 121.223 0.132 0.000 2.043 253 L HA -0.304 4.037 4.340 0.002 0.000 0.212 253 L C 2.615 179.372 176.870 -0.188 0.000 1.075 253 L CA 2.112 56.941 54.840 -0.019 0.000 0.752 253 L CB -1.052 41.038 42.059 0.052 0.000 0.891 253 L HN 0.040 nan 8.230 nan 0.000 0.432 254 K N 0.222 120.539 120.400 -0.140 0.000 2.057 254 K HA -0.220 4.101 4.320 0.002 0.000 0.207 254 K C 2.312 178.802 176.600 -0.184 0.000 1.049 254 K CA 1.194 57.400 56.287 -0.135 0.000 0.931 254 K CB -0.001 32.444 32.500 -0.091 0.000 0.714 254 K HN 0.004 nan 8.250 nan 0.000 0.440 255 K N 0.771 121.029 120.400 -0.238 0.000 2.283 255 K HA -0.096 4.225 4.320 0.002 0.000 0.202 255 K C 1.383 177.764 176.600 -0.365 0.000 1.048 255 K CA 1.081 57.209 56.287 -0.266 0.000 0.948 255 K CB 0.246 32.586 32.500 -0.267 0.000 0.742 255 K HN 0.039 nan 8.250 nan 0.000 0.458 256 K N -0.121 119.971 120.400 -0.512 0.000 2.323 256 K HA 0.119 4.440 4.320 0.002 0.000 0.197 256 K C 1.945 178.351 176.600 -0.323 0.000 1.043 256 K CA 0.663 56.620 56.287 -0.550 0.000 0.997 256 K CB 0.062 31.984 32.500 -0.964 0.000 0.807 256 K HN 0.104 nan 8.250 nan 0.000 0.497 257 A N 2.320 124.992 122.820 -0.247 0.000 1.851 257 A HA -0.225 4.096 4.320 0.002 0.000 0.216 257 A C 1.765 179.266 177.584 -0.139 0.000 1.195 257 A CA 2.036 53.977 52.037 -0.160 0.000 0.622 257 A CB -0.555 18.371 19.000 -0.122 0.000 0.831 257 A HN 0.200 nan 8.150 nan 0.000 0.444 258 D N -0.075 120.243 120.400 -0.137 0.000 2.126 258 D HA -0.177 4.464 4.640 0.002 0.000 0.190 258 D C 1.645 177.878 176.300 -0.111 0.000 1.001 258 D CA 1.664 55.598 54.000 -0.110 0.000 0.841 258 D CB -0.569 40.167 40.800 -0.106 0.000 0.949 258 D HN 0.673 nan 8.370 nan 0.000 0.446 259 E N -0.070 120.045 120.200 -0.140 0.000 2.510 259 E HA 0.079 4.430 4.350 0.002 0.000 0.202 259 E C 0.946 177.479 176.600 -0.112 0.000 1.072 259 E CA 0.412 56.736 56.400 -0.127 0.000 0.883 259 E CB -0.155 29.450 29.700 -0.160 0.000 0.818 259 E HN 0.340 nan 8.360 nan 0.000 0.548 260 G N 1.611 110.345 108.800 -0.110 0.000 2.256 260 G HA2 -0.302 3.659 3.960 0.002 0.000 0.272 260 G HA3 -0.302 3.659 3.960 0.002 0.000 0.272 260 G C 0.407 175.249 174.900 -0.096 0.000 1.076 260 G CA 0.338 45.385 45.100 -0.090 0.000 0.882 260 G HN 0.328 nan 8.290 nan 0.000 0.497 261 L N 0.259 121.406 121.223 -0.126 0.000 1.899 261 L HA 0.394 4.735 4.340 0.002 0.000 0.223 261 L C 1.608 178.425 176.870 -0.087 0.000 1.088 261 L CA 2.381 57.146 54.840 -0.124 0.000 0.788 261 L CB -0.139 41.817 42.059 -0.171 0.000 0.889 261 L HN 1.637 nan 8.230 nan 0.000 0.431 262 G N -2.609 106.143 108.800 -0.080 0.000 3.305 262 G HA2 0.330 4.291 3.960 0.002 0.000 0.649 262 G HA3 0.330 4.291 3.960 0.002 0.000 0.649 262 G C 0.204 175.074 174.900 -0.050 0.000 1.255 262 G CA -0.479 44.587 45.100 -0.057 0.000 1.137 262 G HN 0.994 nan 8.290 nan 0.000 0.535 263 G N -0.337 108.442 108.800 -0.035 0.000 2.238 263 G HA2 -0.079 3.882 3.960 0.002 0.000 0.217 263 G HA3 -0.079 3.882 3.960 0.002 0.000 0.217 263 G C 2.052 176.942 174.900 -0.016 0.000 0.996 263 G CA 1.596 46.684 45.100 -0.020 0.000 0.632 263 G HN 2.378 nan 8.290 nan 0.000 0.503 264 V N 0.241 120.133 119.914 -0.035 0.000 2.511 264 V HA -0.205 3.916 4.120 0.002 0.000 0.257 264 V C 2.199 178.277 176.094 -0.026 0.000 1.088 264 V CA 2.903 65.180 62.300 -0.038 0.000 1.098 264 V CB -0.623 31.155 31.823 -0.075 0.000 0.674 264 V HN 0.676 nan 8.190 nan 0.000 0.470 265 D N 0.768 121.159 120.400 -0.015 0.000 2.348 265 D HA -0.094 4.547 4.640 0.002 0.000 0.211 265 D C 1.959 178.276 176.300 0.028 0.000 0.998 265 D CA 1.155 55.154 54.000 -0.001 0.000 0.873 265 D CB -0.419 40.380 40.800 -0.003 0.000 0.925 265 D HN 0.672 nan 8.370 nan 0.000 0.524 266 T N -1.272 113.307 114.554 0.042 0.000 2.915 266 T HA 0.090 4.441 4.350 0.002 0.000 0.269 266 T C 1.274 176.069 174.700 0.159 0.000 1.071 266 T CA 0.544 62.696 62.100 0.087 0.000 1.132 266 T CB -0.371 68.549 68.868 0.087 0.000 0.878 266 T HN 0.273 nan 8.240 nan 0.000 0.479 267 A N 1.259 124.155 122.820 0.126 0.000 2.451 267 A HA 0.616 4.938 4.320 0.002 0.000 0.266 267 A C 0.662 178.349 177.584 0.171 0.000 1.119 267 A CA -0.170 51.967 52.037 0.168 0.000 0.786 267 A CB -0.185 18.611 19.000 -0.340 0.000 1.061 267 A HN 0.642 nan 8.150 nan 0.000 0.503 268 G N 0.858 109.898 108.800 0.399 0.000 2.542 268 G HA2 0.475 4.436 3.960 0.002 0.000 0.311 268 G HA3 0.475 4.436 3.960 0.002 0.000 0.311 268 G C -0.352 174.740 174.900 0.320 0.000 1.298 268 G CA -0.520 44.733 45.100 0.255 0.000 0.973 268 G HN 0.864 nan 8.290 nan 0.000 0.487 269 C N 1.105 120.523 119.300 0.197 0.000 2.657 269 C HA 0.135 4.596 4.460 0.002 0.000 0.420 269 C C 2.065 177.143 174.990 0.145 0.000 1.323 269 C CA 0.142 59.270 59.018 0.183 0.000 1.894 269 C CB 0.992 28.800 27.740 0.112 0.000 2.681 269 C HN 1.030 nan 8.230 nan 0.000 0.613 270 E N 1.924 122.204 120.200 0.133 0.000 2.047 270 E HA -0.131 4.220 4.350 0.002 0.000 0.191 270 E C 1.632 178.265 176.600 0.055 0.000 0.987 270 E CA 1.875 58.319 56.400 0.072 0.000 0.799 270 E CB 0.056 29.789 29.700 0.055 0.000 0.752 270 E HN 0.746 nan 8.360 nan 0.000 0.449 271 K N -1.178 119.257 120.400 0.059 0.000 2.266 271 K HA 0.244 4.565 4.320 0.002 0.000 0.209 271 K C 2.209 178.836 176.600 0.044 0.000 1.065 271 K CA 0.448 56.762 56.287 0.044 0.000 0.946 271 K CB -0.356 32.167 32.500 0.038 0.000 1.069 271 K HN 0.180 nan 8.250 nan 0.000 0.472 272 G N 0.778 109.608 108.800 0.050 0.000 2.550 272 G HA2 -0.267 3.694 3.960 0.002 0.000 0.222 272 G HA3 -0.267 3.694 3.960 0.002 0.000 0.222 272 G C 1.153 176.078 174.900 0.041 0.000 1.113 272 G CA 1.788 46.915 45.100 0.044 0.000 0.748 272 G HN 0.524 nan 8.290 nan 0.000 0.585 273 G N 0.044 108.874 108.800 0.050 0.000 2.498 273 G HA2 -0.337 3.624 3.960 0.002 0.000 0.229 273 G HA3 -0.337 3.624 3.960 0.002 0.000 0.229 273 G C 0.776 175.704 174.900 0.047 0.000 1.156 273 G CA 1.008 46.136 45.100 0.045 0.000 0.680 273 G HN 1.058 nan 8.290 nan 0.000 0.512 274 K N 1.282 121.707 120.400 0.041 0.000 2.230 274 K HA 0.685 5.006 4.320 0.002 0.000 0.253 274 K C 0.437 177.062 176.600 0.042 0.000 1.008 274 K CA -0.025 56.282 56.287 0.035 0.000 0.910 274 K CB 0.835 33.350 32.500 0.025 0.000 0.994 274 K HN 1.071 nan 8.250 nan 0.000 0.495 275 A N 1.877 124.715 122.820 0.029 0.000 2.401 275 A HA 0.170 4.491 4.320 0.002 0.000 0.259 275 A C 1.286 178.871 177.584 0.002 0.000 1.103 275 A CA -0.785 51.266 52.037 0.023 0.000 0.789 275 A CB 0.533 19.538 19.000 0.009 0.000 1.035 275 A HN 0.620 nan 8.150 nan 0.000 0.491 276 V N 3.262 123.164 119.914 -0.019 0.000 2.439 276 V HA -0.240 3.881 4.120 0.002 0.000 0.253 276 V C 2.420 178.476 176.094 -0.064 0.000 1.074 276 V CA 1.886 64.146 62.300 -0.066 0.000 1.076 276 V CB -0.917 30.780 31.823 -0.210 0.000 0.664 276 V HN 0.878 nan 8.190 nan 0.000 0.461 277 L N 0.536 121.724 121.223 -0.059 0.000 1.997 277 L HA -0.254 4.087 4.340 0.002 0.000 0.216 277 L C 2.517 179.364 176.870 -0.039 0.000 1.074 277 L CA 2.388 57.197 54.840 -0.052 0.000 0.763 277 L CB -1.135 40.897 42.059 -0.045 0.000 0.890 277 L HN 0.485 nan 8.230 nan 0.000 0.434 278 E N -0.565 119.619 120.200 -0.026 0.000 2.204 278 E HA -0.101 4.250 4.350 0.002 0.000 0.194 278 E C 0.714 177.307 176.600 -0.012 0.000 0.989 278 E CA -0.140 56.249 56.400 -0.017 0.000 0.824 278 E CB 0.055 29.750 29.700 -0.008 0.000 0.756 278 E HN 0.318 nan 8.360 nan 0.000 0.477 279 I N 2.548 123.112 120.570 -0.010 0.000 2.710 279 I HA -0.055 4.116 4.170 0.002 0.000 0.286 279 I C 1.084 177.199 176.117 -0.004 0.000 1.181 279 I CA 0.708 62.007 61.300 -0.002 0.000 1.430 279 I CB -0.085 37.917 38.000 0.003 0.000 1.367 279 I HN 0.054 nan 8.210 nan 0.000 0.577 280 T N 2.036 116.592 114.554 0.003 0.000 2.870 280 T HA 0.401 4.753 4.350 0.002 0.000 0.277 280 T C 0.703 175.409 174.700 0.011 0.000 1.000 280 T CA -0.744 61.358 62.100 0.004 0.000 0.982 280 T CB 1.420 70.290 68.868 0.003 0.000 1.249 280 T HN 0.562 nan 8.240 nan 0.000 0.589 281 E N -0.247 119.961 120.200 0.013 0.000 2.502 281 E HA 0.014 4.365 4.350 0.002 0.000 0.194 281 E C 1.754 178.363 176.600 0.016 0.000 1.062 281 E CA -0.024 56.386 56.400 0.018 0.000 0.867 281 E CB 0.111 29.823 29.700 0.019 0.000 0.888 281 E HN 0.594 nan 8.360 nan 0.000 0.510 282 K N 1.640 122.048 120.400 0.013 0.000 1.980 282 K HA -0.143 4.179 4.320 0.002 0.000 0.208 282 K C 1.291 177.900 176.600 0.015 0.000 1.043 282 K CA 1.647 57.942 56.287 0.012 0.000 0.938 282 K CB 0.134 32.639 32.500 0.010 0.000 0.724 282 K HN 0.005 nan 8.250 nan 0.000 0.438 283 D N 0.077 120.486 120.400 0.016 0.000 2.312 283 D HA -0.074 4.567 4.640 0.002 0.000 0.211 283 D C 0.705 177.019 176.300 0.024 0.000 0.964 283 D CA 0.666 54.677 54.000 0.019 0.000 0.877 283 D CB 0.280 41.092 40.800 0.020 0.000 0.924 283 D HN 0.287 nan 8.370 nan 0.000 0.515 284 A N 0.530 123.365 122.820 0.024 0.000 2.713 284 A HA 0.548 4.869 4.320 0.002 0.000 0.296 284 A C 0.601 178.201 177.584 0.027 0.000 1.255 284 A CA -0.400 51.654 52.037 0.029 0.000 0.955 284 A CB 0.160 19.180 19.000 0.033 0.000 1.149 284 A HN 0.094 nan 8.150 nan 0.000 0.538 285 A N 1.528 124.361 122.820 0.022 0.000 2.910 285 A HA 0.596 4.917 4.320 0.002 0.000 0.316 285 A C 0.249 177.845 177.584 0.019 0.000 1.493 285 A CA 0.257 52.306 52.037 0.020 0.000 1.150 285 A CB -0.859 18.151 19.000 0.017 0.000 1.159 285 A HN 1.393 nan 8.150 nan 0.000 0.526 286 S N 0.540 116.252 115.700 0.021 0.000 2.240 286 S HA 0.189 4.660 4.470 0.002 0.000 0.281 286 S C -1.497 173.115 174.600 0.020 0.000 0.842 286 S CA -0.934 57.277 58.200 0.019 0.000 0.942 286 S CB -0.599 62.612 63.200 0.019 0.000 1.241 286 S HN 0.501 nan 8.310 nan 0.000 0.407 287 D N 2.007 122.417 120.400 0.017 0.000 2.416 287 D HA 0.484 5.125 4.640 0.002 0.000 0.240 287 D C 0.712 177.021 176.300 0.015 0.000 1.250 287 D CA -0.395 53.615 54.000 0.017 0.000 0.967 287 D CB 0.090 40.898 40.800 0.013 0.000 1.059 287 D HN 0.854 nan 8.370 nan 0.000 0.512 288 C N 0.632 119.943 119.300 0.019 0.000 3.213 288 C HA 0.822 5.283 4.460 0.002 0.000 0.319 288 C C -0.625 174.377 174.990 0.020 0.000 1.386 288 C CA -0.888 58.140 59.018 0.017 0.000 1.494 288 C CB 1.082 28.832 27.740 0.017 0.000 1.905 288 C HN 0.448 nan 8.230 nan 0.000 0.456 289 V N 2.367 122.292 119.914 0.018 0.000 2.435 289 V HA 0.692 4.813 4.120 0.002 0.000 0.290 289 V C 0.610 176.716 176.094 0.021 0.000 1.030 289 V CA 0.085 62.396 62.300 0.018 0.000 0.881 289 V CB 0.622 32.452 31.823 0.012 0.000 0.983 289 V HN 1.268 nan 8.190 nan 0.000 0.445 290 S N 3.638 119.353 115.700 0.025 0.000 2.592 290 S HA 0.223 4.694 4.470 0.002 0.000 0.256 290 S C -2.294 172.317 174.600 0.018 0.000 1.369 290 S CA -0.549 57.667 58.200 0.028 0.000 0.984 290 S CB -1.088 62.131 63.200 0.032 0.000 0.919 290 S HN 0.778 nan 8.310 nan 0.000 0.576 291 P HA 0.021 nan 4.420 nan 0.000 0.259 291 P C -0.203 177.101 177.300 0.005 0.000 1.155 291 P CA 0.431 63.537 63.100 0.009 0.000 0.759 291 P CB 0.037 31.740 31.700 0.005 0.000 0.753 292 N N 0.000 118.703 118.700 0.005 0.000 1.763 292 N HA 0.000 4.741 4.740 0.002 0.000 0.220 292 N CA 0.000 53.052 53.050 0.003 0.000 0.885 292 N CB 0.000 38.489 38.487 0.004 0.000 1.341 292 N HN 0.000 nan 8.380 nan 0.000 0.667