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 1efp_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKVLVPVKRL IDYNVKARVK SDGSGVDLAN VKMSMNPFDE IAVEEAIRLK DATA SEQUENCE EKGQAEEIIA VSIGVKQAAE TLRTALAMGA DRAILVVAAD DVQQDIEPLA DATA SEQUENCE VAKILAAVAR AEGTELIIAG KQAIDNDMNA TGQMLAAILG WAQATFASKV DATA SEQUENCE EIEGAKAKVT REVDGGLQTI AVSLPAVVTA DLRLNEPRYA SLPNIMKAKK DATA SEQUENCE KPLDEKTAAD YGVDVAPRLE VVSVREPEGR KAGIKVGSVD ELVGKL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.023 0.000 1.302 2 K N 1.686 122.093 120.400 0.011 0.000 2.185 2 K HA 0.713 5.036 4.320 0.004 0.000 0.269 2 K C -1.124 175.494 176.600 0.031 0.000 0.987 2 K CA -0.834 55.466 56.287 0.022 0.000 0.865 2 K CB 2.534 35.052 32.500 0.030 0.000 1.090 2 K HN 0.487 nan 8.250 nan 0.000 0.450 3 V N 4.116 124.048 119.914 0.029 0.000 2.472 3 V HA 0.287 4.409 4.120 0.004 0.000 0.290 3 V C -0.464 175.655 176.094 0.041 0.000 1.037 3 V CA -0.976 61.346 62.300 0.037 0.000 0.908 3 V CB 1.368 33.207 31.823 0.027 0.000 0.985 3 V HN 0.545 nan 8.190 nan 0.000 0.454 4 L N 5.729 126.984 121.223 0.053 0.000 2.317 4 L HA 0.715 5.057 4.340 0.004 0.000 0.281 4 L C -0.520 176.370 176.870 0.034 0.000 1.024 4 L CA 0.077 54.941 54.840 0.040 0.000 0.810 4 L CB 1.828 43.912 42.059 0.042 0.000 1.240 4 L HN 0.448 nan 8.230 nan 0.000 0.427 5 V N 6.190 126.118 119.914 0.024 0.000 2.398 5 V HA 0.407 4.529 4.120 0.004 0.000 0.282 5 V C -2.374 173.730 176.094 0.018 0.000 1.014 5 V CA -1.265 61.049 62.300 0.024 0.000 0.838 5 V CB 1.531 33.370 31.823 0.027 0.000 1.018 5 V HN 0.704 nan 8.190 nan 0.000 0.432 6 P HA 0.338 nan 4.420 nan 0.000 0.282 6 P C -0.684 176.629 177.300 0.022 0.000 1.274 6 P CA -0.049 63.055 63.100 0.007 0.000 0.770 6 P CB 1.187 32.884 31.700 -0.004 0.000 0.867 7 V N 0.924 120.852 119.914 0.024 0.000 2.823 7 V HA 0.679 4.802 4.120 0.004 0.000 0.312 7 V C -0.626 175.488 176.094 0.034 0.000 1.072 7 V CA -1.037 61.284 62.300 0.035 0.000 0.937 7 V CB 2.428 34.273 31.823 0.036 0.000 1.013 7 V HN 0.320 nan 8.190 nan 0.000 0.430 8 K N 2.399 122.825 120.400 0.044 0.000 2.328 8 K HA 0.620 4.943 4.320 0.004 0.000 0.246 8 K C -0.762 175.867 176.600 0.048 0.000 0.955 8 K CA -0.985 55.327 56.287 0.042 0.000 0.817 8 K CB 2.248 34.775 32.500 0.044 0.000 1.208 8 K HN 0.935 nan 8.250 nan 0.000 0.432 9 R N 5.591 126.116 120.500 0.042 0.000 2.229 9 R HA 0.410 4.753 4.340 0.004 0.000 0.332 9 R C -0.703 175.624 176.300 0.045 0.000 0.989 9 R CA -0.481 55.645 56.100 0.043 0.000 0.842 9 R CB 0.305 30.627 30.300 0.035 0.000 1.119 9 R HN 0.664 nan 8.270 nan 0.000 0.456 10 L N 1.883 123.139 121.223 0.055 0.000 2.510 10 L HA 0.584 4.926 4.340 0.004 0.000 0.252 10 L C -0.316 176.590 176.870 0.059 0.000 1.091 10 L CA -1.297 53.576 54.840 0.056 0.000 0.888 10 L CB 0.975 43.074 42.059 0.066 0.000 1.507 10 L HN 0.591 nan 8.230 nan 0.000 0.407 11 I N 1.313 121.916 120.570 0.056 0.000 2.948 11 I HA -0.077 4.096 4.170 0.004 0.000 0.290 11 I C 0.159 176.317 176.117 0.068 0.000 1.226 11 I CA 0.483 61.813 61.300 0.049 0.000 1.413 11 I CB 0.636 38.660 38.000 0.041 0.000 1.352 11 I HN 0.799 nan 8.210 nan 0.000 0.597 12 D N 4.529 124.952 120.400 0.038 0.000 2.417 12 D HA -0.068 4.574 4.640 0.004 0.000 0.250 12 D C 0.756 177.064 176.300 0.014 0.000 1.166 12 D CA 0.088 54.102 54.000 0.025 0.000 0.881 12 D CB 0.501 41.273 40.800 -0.047 0.000 1.164 12 D HN 0.410 nan 8.370 nan 0.000 0.467 13 Y N 2.434 122.738 120.300 0.007 0.000 2.538 13 Y HA -0.134 4.418 4.550 0.004 0.000 0.287 13 Y C 0.781 176.682 175.900 0.001 0.000 1.157 13 Y CA 1.109 59.213 58.100 0.007 0.000 1.338 13 Y CB -0.834 37.624 38.460 -0.003 0.000 0.970 13 Y HN 0.393 nan 8.280 nan 0.000 0.564 14 N N -0.258 118.141 118.700 -0.501 0.000 2.373 14 N HA 0.104 4.846 4.740 0.004 0.000 0.181 14 N C -0.642 174.771 175.510 -0.161 0.000 1.082 14 N CA 0.072 52.896 53.050 -0.377 0.000 0.885 14 N CB 0.425 38.638 38.487 -0.457 0.000 0.977 14 N HN 0.081 nan 8.380 nan 0.000 0.462 15 V N 1.874 121.723 119.914 -0.108 0.000 2.498 15 V HA 0.071 4.193 4.120 0.004 0.000 0.279 15 V C 0.411 176.492 176.094 -0.023 0.000 1.048 15 V CA -0.632 61.635 62.300 -0.055 0.000 0.967 15 V CB 1.337 33.138 31.823 -0.038 0.000 0.988 15 V HN 0.112 nan 8.190 nan 0.000 0.473 16 K N 4.356 124.746 120.400 -0.018 0.000 2.316 16 K HA 0.494 4.816 4.320 0.004 0.000 0.289 16 K C 0.238 176.838 176.600 0.001 0.000 1.070 16 K CA -0.421 55.863 56.287 -0.004 0.000 0.928 16 K CB 0.689 33.185 32.500 -0.006 0.000 1.039 16 K HN 0.857 nan 8.250 nan 0.000 0.480 17 A N 5.048 127.874 122.820 0.009 0.000 2.548 17 A HA 0.015 4.337 4.320 0.004 0.000 0.247 17 A C 0.037 177.626 177.584 0.007 0.000 1.067 17 A CA 0.105 52.148 52.037 0.010 0.000 0.757 17 A CB 0.106 19.116 19.000 0.016 0.000 0.996 17 A HN 0.911 nan 8.150 nan 0.000 0.504 18 R N 2.633 123.136 120.500 0.005 0.000 2.346 18 R HA 0.527 4.869 4.340 0.004 0.000 0.311 18 R C -1.358 174.945 176.300 0.005 0.000 0.983 18 R CA -0.447 55.656 56.100 0.004 0.000 0.880 18 R CB 1.046 31.347 30.300 0.002 0.000 1.100 18 R HN 0.480 nan 8.270 nan 0.000 0.453 19 V N 5.312 125.228 119.914 0.005 0.000 2.394 19 V HA 0.223 4.345 4.120 0.004 0.000 0.282 19 V C 0.015 176.112 176.094 0.004 0.000 1.031 19 V CA -0.799 61.504 62.300 0.005 0.000 0.881 19 V CB 1.423 33.249 31.823 0.005 0.000 0.982 19 V HN 0.778 nan 8.190 nan 0.000 0.451 20 K N 2.401 122.803 120.400 0.004 0.000 2.485 20 K HA 0.059 4.382 4.320 0.004 0.000 0.277 20 K C 0.933 177.535 176.600 0.003 0.000 0.990 20 K CA 0.261 56.550 56.287 0.003 0.000 0.994 20 K CB 0.369 32.871 32.500 0.003 0.000 0.906 20 K HN 0.836 nan 8.250 nan 0.000 0.488 21 S N 2.124 117.825 115.700 0.002 0.000 3.227 21 S HA 0.016 4.488 4.470 0.004 0.000 0.249 21 S C -0.106 174.495 174.600 0.002 0.000 1.322 21 S CA -0.108 58.093 58.200 0.002 0.000 1.253 21 S CB -0.463 62.737 63.200 0.001 0.000 1.076 21 S HN 0.711 nan 8.310 nan 0.000 0.471 22 D N -1.488 118.913 120.400 0.002 0.000 2.936 22 D HA 0.083 4.725 4.640 0.004 0.000 0.297 22 D C 0.927 177.229 176.300 0.002 0.000 1.677 22 D CA -0.055 53.946 54.000 0.002 0.000 0.821 22 D CB -0.764 40.037 40.800 0.002 0.000 1.358 22 D HN 0.567 nan 8.370 nan 0.000 0.448 23 G N 1.052 109.854 108.800 0.003 0.000 2.244 23 G HA2 -0.427 3.535 3.960 0.004 0.000 0.274 23 G HA3 -0.427 3.535 3.960 0.004 0.000 0.274 23 G C 1.160 176.062 174.900 0.003 0.000 1.002 23 G CA 1.119 46.221 45.100 0.003 0.000 0.740 23 G HN 0.408 nan 8.290 nan 0.000 0.516 24 S N -0.570 115.132 115.700 0.004 0.000 2.355 24 S HA 0.397 4.869 4.470 0.004 0.000 0.222 24 S C 1.427 176.030 174.600 0.005 0.000 1.031 24 S CA 1.711 59.914 58.200 0.004 0.000 0.993 24 S CB 0.027 63.229 63.200 0.004 0.000 0.859 24 S HN 2.067 nan 8.310 nan 0.000 0.453 25 G N -0.356 108.447 108.800 0.005 0.000 2.320 25 G HA2 0.328 4.290 3.960 0.004 0.000 0.297 25 G HA3 0.328 4.290 3.960 0.004 0.000 0.297 25 G C -1.433 173.471 174.900 0.007 0.000 1.344 25 G CA -0.951 44.153 45.100 0.006 0.000 0.851 25 G HN 0.095 nan 8.290 nan 0.000 0.567 26 V N 0.823 120.743 119.914 0.009 0.000 2.529 26 V HA 0.202 4.324 4.120 0.004 0.000 0.292 26 V C 0.635 176.734 176.094 0.009 0.000 1.028 26 V CA 0.458 62.764 62.300 0.009 0.000 1.074 26 V CB 1.356 33.187 31.823 0.012 0.000 0.958 26 V HN 0.726 nan 8.190 nan 0.000 0.481 27 D N 4.986 125.391 120.400 0.007 0.000 2.489 27 D HA 0.061 4.703 4.640 0.004 0.000 0.237 27 D C 0.834 177.138 176.300 0.007 0.000 1.212 27 D CA -0.187 53.817 54.000 0.006 0.000 1.058 27 D CB 0.272 41.075 40.800 0.004 0.000 1.098 27 D HN 0.285 nan 8.370 nan 0.000 0.509 28 L N 2.522 123.751 121.223 0.009 0.000 2.552 28 L HA 0.113 4.455 4.340 0.004 0.000 0.227 28 L C 2.337 179.212 176.870 0.009 0.000 1.146 28 L CA 0.578 55.424 54.840 0.010 0.000 0.858 28 L CB -1.642 40.425 42.059 0.013 0.000 0.969 28 L HN 0.445 nan 8.230 nan 0.000 0.451 29 A N 1.875 124.699 122.820 0.007 0.000 1.944 29 A HA -0.244 4.079 4.320 0.004 0.000 0.222 29 A C 1.404 178.992 177.584 0.005 0.000 1.237 29 A CA 2.411 54.452 52.037 0.006 0.000 0.668 29 A CB -0.614 18.388 19.000 0.005 0.000 0.830 29 A HN 0.691 nan 8.150 nan 0.000 0.471 30 N N -1.474 117.229 118.700 0.004 0.000 2.588 30 N HA 0.290 5.032 4.740 0.004 0.000 0.298 30 N C -0.581 174.929 175.510 0.001 0.000 1.718 30 N CA 0.382 53.434 53.050 0.003 0.000 0.888 30 N CB -0.046 38.442 38.487 0.001 0.000 1.389 30 N HN 0.520 nan 8.380 nan 0.000 0.491 31 V N -2.437 117.479 119.914 0.003 0.000 2.881 31 V HA 0.555 4.678 4.120 0.004 0.000 0.316 31 V C 0.323 176.419 176.094 0.003 0.000 1.070 31 V CA -1.159 61.141 62.300 0.001 0.000 0.976 31 V CB 1.887 33.711 31.823 0.003 0.000 1.038 31 V HN 0.185 nan 8.190 nan 0.000 0.446 32 K N 3.461 123.860 120.400 -0.002 0.000 2.339 32 K HA 0.380 4.702 4.320 0.004 0.000 0.286 32 K C -0.421 176.185 176.600 0.010 0.000 1.050 32 K CA -0.430 55.858 56.287 0.001 0.000 0.956 32 K CB 0.570 33.064 32.500 -0.010 0.000 0.990 32 K HN 0.746 nan 8.250 nan 0.000 0.475 33 M N 1.939 121.550 119.600 0.019 0.000 2.528 33 M HA 0.382 4.865 4.480 0.004 0.000 0.318 33 M C -0.403 175.920 176.300 0.038 0.000 1.195 33 M CA -0.540 54.779 55.300 0.030 0.000 1.000 33 M CB 1.557 34.174 32.600 0.029 0.000 1.615 33 M HN 0.673 nan 8.290 nan 0.000 0.469 34 S N 0.370 116.102 115.700 0.054 0.000 2.727 34 S HA 0.548 5.020 4.470 0.004 0.000 0.278 34 S C -1.073 173.569 174.600 0.070 0.000 1.186 34 S CA -0.878 57.361 58.200 0.065 0.000 0.836 34 S CB 2.090 65.340 63.200 0.084 0.000 1.186 34 S HN 0.776 nan 8.310 nan 0.000 0.499 35 M N 2.290 121.933 119.600 0.071 0.000 2.233 35 M HA 0.328 4.810 4.480 0.004 0.000 0.350 35 M C -0.134 176.210 176.300 0.073 0.000 1.176 35 M CA -0.280 55.059 55.300 0.065 0.000 1.150 35 M CB 0.295 32.928 32.600 0.055 0.000 1.530 35 M HN 0.721 nan 8.290 nan 0.000 0.459 36 N N 5.690 124.437 118.700 0.078 0.000 2.411 36 N HA 0.073 4.815 4.740 0.004 0.000 0.265 36 N C -2.208 173.335 175.510 0.054 0.000 1.266 36 N CA -0.871 52.237 53.050 0.097 0.000 0.889 36 N CB 0.816 39.380 38.487 0.128 0.000 1.069 36 N HN 0.356 nan 8.380 nan 0.000 0.476 37 P HA -0.192 nan 4.420 nan 0.000 0.217 37 P C 0.670 177.827 177.300 -0.238 0.000 1.158 37 P CA 1.587 64.538 63.100 -0.248 0.000 0.887 37 P CB -0.041 31.331 31.700 -0.546 0.000 0.792 38 F N -0.551 119.369 119.950 -0.049 0.000 2.269 38 F HA -0.145 4.384 4.527 0.003 0.000 0.301 38 F C 1.946 177.743 175.800 -0.005 0.000 1.082 38 F CA 1.281 59.267 58.000 -0.022 0.000 1.360 38 F CB -0.897 38.100 39.000 -0.005 0.000 1.041 38 F HN -0.053 nan 8.300 nan 0.000 0.512 39 D N 0.049 120.543 120.400 0.155 0.000 2.162 39 D HA -0.111 4.532 4.640 0.004 0.000 0.203 39 D C 2.034 178.368 176.300 0.057 0.000 0.967 39 D CA 0.885 54.944 54.000 0.098 0.000 0.840 39 D CB -0.394 40.456 40.800 0.083 0.000 0.972 39 D HN 0.370 nan 8.370 nan 0.000 0.482 40 E N 0.447 120.664 120.200 0.029 0.000 2.118 40 E HA -0.133 4.220 4.350 0.004 0.000 0.195 40 E C 2.146 178.753 176.600 0.012 0.000 0.992 40 E CA 0.456 56.865 56.400 0.015 0.000 0.804 40 E CB 0.104 29.801 29.700 -0.005 0.000 0.741 40 E HN 0.242 nan 8.360 nan 0.000 0.458 41 I N 1.190 121.763 120.570 0.005 0.000 2.179 41 I HA -0.246 3.927 4.170 0.004 0.000 0.242 41 I C 2.591 178.730 176.117 0.038 0.000 1.088 41 I CA 1.094 62.402 61.300 0.013 0.000 1.357 41 I CB -1.406 36.605 38.000 0.018 0.000 1.051 41 I HN 0.024 nan 8.210 nan 0.000 0.409 42 A N 1.134 123.989 122.820 0.058 0.000 1.859 42 A HA -0.201 4.121 4.320 0.004 0.000 0.217 42 A C 2.540 180.148 177.584 0.039 0.000 1.198 42 A CA 2.553 54.623 52.037 0.056 0.000 0.629 42 A CB -1.171 17.868 19.000 0.065 0.000 0.830 42 A HN 0.238 nan 8.150 nan 0.000 0.446 43 V N 0.220 120.155 119.914 0.035 0.000 2.231 43 V HA -0.329 3.793 4.120 0.004 0.000 0.248 43 V C 2.614 178.721 176.094 0.022 0.000 1.054 43 V CA 2.678 64.994 62.300 0.027 0.000 1.015 43 V CB -1.038 30.799 31.823 0.025 0.000 0.638 43 V HN 0.769 nan 8.190 nan 0.000 0.444 44 E N 0.439 120.652 120.200 0.021 0.000 2.147 44 E HA -0.292 4.060 4.350 0.004 0.000 0.199 44 E C 1.994 178.604 176.600 0.017 0.000 1.005 44 E CA 2.029 58.439 56.400 0.017 0.000 0.810 44 E CB -0.306 29.404 29.700 0.016 0.000 0.736 44 E HN 0.648 nan 8.360 nan 0.000 0.460 45 E N -0.275 119.938 120.200 0.022 0.000 2.072 45 E HA 0.000 4.353 4.350 0.004 0.000 0.190 45 E C 1.875 178.486 176.600 0.018 0.000 0.982 45 E CA 1.443 57.855 56.400 0.021 0.000 0.803 45 E CB -0.636 29.080 29.700 0.027 0.000 0.755 45 E HN 0.306 nan 8.360 nan 0.000 0.453 46 A N 0.914 123.747 122.820 0.020 0.000 1.883 46 A HA -0.194 4.129 4.320 0.004 0.000 0.217 46 A C 2.373 179.965 177.584 0.013 0.000 1.186 46 A CA 1.791 53.839 52.037 0.018 0.000 0.624 46 A CB -0.899 18.114 19.000 0.021 0.000 0.822 46 A HN 0.371 nan 8.150 nan 0.000 0.444 47 I N -0.907 119.671 120.570 0.013 0.000 2.208 47 I HA -0.308 3.864 4.170 0.004 0.000 0.245 47 I C 2.778 178.899 176.117 0.007 0.000 1.097 47 I CA 1.582 62.887 61.300 0.009 0.000 1.363 47 I CB -0.441 37.563 38.000 0.007 0.000 1.051 47 I HN 0.324 nan 8.210 nan 0.000 0.413 48 R N 0.655 121.161 120.500 0.009 0.000 2.105 48 R HA -0.153 4.189 4.340 0.004 0.000 0.239 48 R C 2.325 178.628 176.300 0.006 0.000 1.135 48 R CA 1.277 57.382 56.100 0.007 0.000 0.967 48 R CB -0.450 29.856 30.300 0.009 0.000 0.861 48 R HN 0.386 nan 8.270 nan 0.000 0.442 49 L N 0.709 121.936 121.223 0.006 0.000 2.083 49 L HA -0.185 4.157 4.340 0.004 0.000 0.209 49 L C 2.649 179.521 176.870 0.002 0.000 1.083 49 L CA 1.362 56.205 54.840 0.004 0.000 0.752 49 L CB -0.435 41.627 42.059 0.004 0.000 0.899 49 L HN 0.177 nan 8.230 nan 0.000 0.433 50 K N 0.882 121.284 120.400 0.004 0.000 2.057 50 K HA -0.191 4.131 4.320 0.004 0.000 0.207 50 K C 1.652 178.253 176.600 0.001 0.000 1.049 50 K CA 1.430 57.718 56.287 0.003 0.000 0.931 50 K CB 0.025 32.528 32.500 0.004 0.000 0.714 50 K HN 0.305 nan 8.250 nan 0.000 0.440 51 E N 0.041 120.242 120.200 0.002 0.000 2.533 51 E HA -0.103 4.250 4.350 0.004 0.000 0.201 51 E C 0.445 177.045 176.600 0.001 0.000 1.097 51 E CA 0.597 56.998 56.400 0.001 0.000 0.887 51 E CB 0.212 29.913 29.700 0.002 0.000 0.855 51 E HN 0.233 nan 8.360 nan 0.000 0.540 52 K N -0.701 119.699 120.400 0.000 0.000 2.501 52 K HA 0.151 4.474 4.320 0.004 0.000 0.204 52 K C 0.474 177.072 176.600 -0.002 0.000 1.067 52 K CA 0.245 56.531 56.287 -0.001 0.000 1.060 52 K CB 1.483 33.983 32.500 -0.001 0.000 0.873 52 K HN 0.139 nan 8.250 nan 0.000 0.540 53 G N 2.353 111.152 108.800 -0.002 0.000 2.273 53 G HA2 -0.282 3.680 3.960 0.004 0.000 0.280 53 G HA3 -0.282 3.680 3.960 0.004 0.000 0.280 53 G C 0.628 175.525 174.900 -0.005 0.000 1.047 53 G CA 0.435 45.533 45.100 -0.003 0.000 0.869 53 G HN 0.300 nan 8.290 nan 0.000 0.502 54 Q N -1.097 118.700 119.800 -0.005 0.000 2.387 54 Q HA 0.431 4.774 4.340 0.004 0.000 0.212 54 Q C 1.391 177.386 176.000 -0.007 0.000 0.925 54 Q CA 1.200 56.998 55.803 -0.008 0.000 0.901 54 Q CB 0.465 29.198 28.738 -0.007 0.000 1.020 54 Q HN 1.082 nan 8.270 nan 0.000 0.545 55 A N 0.994 123.812 122.820 -0.003 0.000 2.337 55 A HA 0.383 4.706 4.320 0.004 0.000 0.329 55 A C 0.412 177.997 177.584 0.001 0.000 1.146 55 A CA -0.329 51.708 52.037 -0.000 0.000 0.800 55 A CB 1.634 20.636 19.000 0.004 0.000 1.220 55 A HN 0.042 nan 8.150 nan 0.000 0.472 56 E N 1.528 121.730 120.200 0.002 0.000 2.132 56 E HA 0.098 4.450 4.350 0.004 0.000 0.193 56 E C 0.509 177.113 176.600 0.006 0.000 0.951 56 E CA 1.250 57.652 56.400 0.003 0.000 0.843 56 E CB 0.146 29.848 29.700 0.003 0.000 0.807 56 E HN 0.718 nan 8.360 nan 0.000 0.467 57 E N -0.576 119.629 120.200 0.009 0.000 2.336 57 E HA 0.541 4.893 4.350 0.004 0.000 0.267 57 E C -1.123 175.486 176.600 0.015 0.000 0.906 57 E CA -0.742 55.665 56.400 0.012 0.000 0.781 57 E CB 1.401 31.110 29.700 0.014 0.000 1.261 57 E HN 0.121 nan 8.360 nan 0.000 0.436 58 I N 3.850 124.430 120.570 0.015 0.000 2.503 58 I HA 0.275 4.447 4.170 0.004 0.000 0.282 58 I C -1.173 174.955 176.117 0.019 0.000 1.059 58 I CA -0.635 60.675 61.300 0.017 0.000 1.081 58 I CB 1.332 39.341 38.000 0.014 0.000 1.210 58 I HN 0.416 nan 8.210 nan 0.000 0.450 59 I N 5.802 126.385 120.570 0.022 0.000 2.336 59 I HA 0.524 4.696 4.170 0.004 0.000 0.292 59 I C 0.454 176.582 176.117 0.020 0.000 0.991 59 I CA -0.034 61.279 61.300 0.022 0.000 1.227 59 I CB 1.665 39.680 38.000 0.025 0.000 1.366 59 I HN 0.536 nan 8.210 nan 0.000 0.466 60 A N 6.242 129.074 122.820 0.018 0.000 2.288 60 A HA 0.794 5.116 4.320 0.004 0.000 0.320 60 A C -0.793 176.801 177.584 0.016 0.000 1.217 60 A CA -0.623 51.424 52.037 0.017 0.000 0.840 60 A CB 1.323 20.334 19.000 0.018 0.000 1.179 60 A HN 0.567 nan 8.150 nan 0.000 0.504 61 V N 2.308 122.228 119.914 0.009 0.000 2.735 61 V HA 0.880 5.002 4.120 0.004 0.000 0.310 61 V C -0.390 175.707 176.094 0.005 0.000 1.061 61 V CA -0.023 62.280 62.300 0.004 0.000 0.913 61 V CB 2.196 34.009 31.823 -0.017 0.000 1.005 61 V HN 1.219 nan 8.190 nan 0.000 0.428 62 S N 5.834 121.540 115.700 0.010 0.000 2.540 62 S HA 0.763 5.235 4.470 0.004 0.000 0.275 62 S C -1.287 173.322 174.600 0.015 0.000 1.123 62 S CA -0.654 57.554 58.200 0.013 0.000 0.907 62 S CB 1.373 64.585 63.200 0.021 0.000 1.081 62 S HN 0.699 nan 8.310 nan 0.000 0.476 63 I N 3.567 124.144 120.570 0.011 0.000 2.465 63 I HA 0.755 4.927 4.170 0.004 0.000 0.291 63 I C 0.817 176.945 176.117 0.018 0.000 1.014 63 I CA -0.536 60.773 61.300 0.015 0.000 1.093 63 I CB 1.696 39.698 38.000 0.002 0.000 1.267 63 I HN 0.939 nan 8.210 nan 0.000 0.431 64 G N 4.843 113.657 108.800 0.023 0.000 2.520 64 G HA2 0.211 4.174 3.960 0.004 0.000 0.067 64 G HA3 0.211 4.174 3.960 0.004 0.000 0.067 64 G C -0.816 174.097 174.900 0.022 0.000 0.977 64 G CA 0.059 45.171 45.100 0.021 0.000 1.152 64 G HN 0.626 nan 8.290 nan 0.000 0.479 65 V N -1.174 118.752 119.914 0.020 0.000 3.096 65 V HA 0.686 4.809 4.120 0.004 0.000 0.319 65 V C 1.592 177.698 176.094 0.020 0.000 1.082 65 V CA -0.195 62.116 62.300 0.019 0.000 1.022 65 V CB 1.579 33.412 31.823 0.017 0.000 1.103 65 V HN 0.607 nan 8.190 nan 0.000 0.455 66 K N 0.334 120.744 120.400 0.018 0.000 2.059 66 K HA -0.240 4.083 4.320 0.004 0.000 0.212 66 K C 1.949 178.559 176.600 0.018 0.000 1.050 66 K CA 2.299 58.596 56.287 0.017 0.000 0.927 66 K CB -0.347 32.161 32.500 0.014 0.000 0.714 66 K HN 0.852 nan 8.250 nan 0.000 0.447 67 Q N -0.103 119.708 119.800 0.017 0.000 2.443 67 Q HA -0.046 4.297 4.340 0.004 0.000 0.213 67 Q C 1.715 177.727 176.000 0.021 0.000 0.982 67 Q CA 1.062 56.876 55.803 0.018 0.000 0.894 67 Q CB -0.375 28.373 28.738 0.017 0.000 0.947 67 Q HN 0.343 nan 8.270 nan 0.000 0.480 68 A N 0.609 123.442 122.820 0.022 0.000 2.070 68 A HA -0.082 4.240 4.320 0.004 0.000 0.220 68 A C 2.239 179.838 177.584 0.024 0.000 1.159 68 A CA 1.318 53.369 52.037 0.024 0.000 0.656 68 A CB -0.745 18.270 19.000 0.025 0.000 0.800 68 A HN 0.402 nan 8.150 nan 0.000 0.453 69 A N 0.070 122.903 122.820 0.022 0.000 1.917 69 A HA -0.267 4.056 4.320 0.004 0.000 0.219 69 A C 1.992 179.588 177.584 0.020 0.000 1.182 69 A CA 1.964 54.014 52.037 0.021 0.000 0.633 69 A CB -0.593 18.419 19.000 0.019 0.000 0.819 69 A HN 0.710 nan 8.150 nan 0.000 0.448 70 E N -0.846 119.367 120.200 0.021 0.000 2.118 70 E HA -0.187 4.165 4.350 0.004 0.000 0.195 70 E C 1.861 178.475 176.600 0.025 0.000 0.992 70 E CA 1.714 58.127 56.400 0.022 0.000 0.804 70 E CB -0.174 29.539 29.700 0.023 0.000 0.741 70 E HN 0.592 nan 8.360 nan 0.000 0.458 71 T N 1.058 115.628 114.554 0.027 0.000 2.812 71 T HA -0.072 4.280 4.350 0.004 0.000 0.264 71 T C 1.871 176.587 174.700 0.027 0.000 1.042 71 T CA 0.897 63.016 62.100 0.031 0.000 1.140 71 T CB -0.121 68.767 68.868 0.033 0.000 0.870 71 T HN 0.140 nan 8.240 nan 0.000 0.445 72 L N 0.612 121.849 121.223 0.024 0.000 2.017 72 L HA -0.093 4.249 4.340 0.004 0.000 0.208 72 L C 2.993 179.873 176.870 0.017 0.000 1.073 72 L CA 1.277 56.129 54.840 0.021 0.000 0.745 72 L CB -0.448 41.624 42.059 0.021 0.000 0.894 72 L HN 0.123 nan 8.230 nan 0.000 0.432 73 R N -0.565 119.945 120.500 0.016 0.000 2.105 73 R HA -0.140 4.202 4.340 0.004 0.000 0.239 73 R C 2.163 178.468 176.300 0.008 0.000 1.135 73 R CA 1.901 58.008 56.100 0.011 0.000 0.967 73 R CB -1.144 29.162 30.300 0.011 0.000 0.861 73 R HN 0.395 nan 8.270 nan 0.000 0.442 74 T N 1.280 115.843 114.554 0.015 0.000 2.788 74 T HA -0.116 4.237 4.350 0.004 0.000 0.268 74 T C 1.991 176.698 174.700 0.011 0.000 1.044 74 T CA 1.493 63.602 62.100 0.016 0.000 1.139 74 T CB -0.195 68.691 68.868 0.031 0.000 0.867 74 T HN 0.399 nan 8.240 nan 0.000 0.454 75 A N 1.380 124.210 122.820 0.015 0.000 1.873 75 A HA 0.035 4.357 4.320 0.004 0.000 0.215 75 A C 2.302 179.889 177.584 0.006 0.000 1.186 75 A CA 1.145 53.190 52.037 0.014 0.000 0.616 75 A CB -0.883 18.128 19.000 0.018 0.000 0.823 75 A HN 0.470 nan 8.150 nan 0.000 0.442 76 L N -0.643 120.582 121.223 0.005 0.000 2.079 76 L HA -0.237 4.105 4.340 0.004 0.000 0.210 76 L C 3.055 179.919 176.870 -0.010 0.000 1.081 76 L CA 1.082 55.922 54.840 -0.000 0.000 0.752 76 L CB -0.594 41.466 42.059 0.002 0.000 0.896 76 L HN 0.455 nan 8.230 nan 0.000 0.433 77 A N -0.347 122.463 122.820 -0.016 0.000 1.933 77 A HA -0.209 4.113 4.320 0.004 0.000 0.218 77 A C 2.303 179.860 177.584 -0.046 0.000 1.175 77 A CA 1.663 53.678 52.037 -0.036 0.000 0.628 77 A CB -0.425 18.549 19.000 -0.044 0.000 0.814 77 A HN 0.353 nan 8.150 nan 0.000 0.444 78 M N -2.053 117.529 119.600 -0.030 0.000 2.229 78 M HA 0.040 4.522 4.480 0.004 0.000 0.264 78 M C 1.566 177.853 176.300 -0.020 0.000 1.063 78 M CA 1.501 56.784 55.300 -0.028 0.000 1.114 78 M CB 0.143 32.739 32.600 -0.006 0.000 1.387 78 M HN 0.607 nan 8.290 nan 0.000 0.420 79 G N -1.164 107.628 108.800 -0.013 0.000 4.106 79 G HA2 0.130 4.093 3.960 0.004 0.000 0.220 79 G HA3 0.130 4.093 3.960 0.004 0.000 0.220 79 G C 0.014 174.913 174.900 -0.002 0.000 0.853 79 G CA -0.201 44.894 45.100 -0.008 0.000 0.920 79 G HN 0.550 nan 8.290 nan 0.000 0.715 80 A N 0.754 123.575 122.820 0.002 0.000 2.498 80 A HA 0.479 4.801 4.320 0.004 0.000 0.239 80 A C 1.156 178.744 177.584 0.005 0.000 1.068 80 A CA 1.019 53.060 52.037 0.007 0.000 0.766 80 A CB 0.326 19.332 19.000 0.010 0.000 1.003 80 A HN 0.109 nan 8.150 nan 0.000 0.497 81 D N 0.501 120.906 120.400 0.008 0.000 2.137 81 D HA 0.035 4.677 4.640 0.004 0.000 0.202 81 D C 0.935 177.240 176.300 0.010 0.000 0.970 81 D CA 1.633 55.638 54.000 0.008 0.000 0.837 81 D CB 0.083 40.889 40.800 0.009 0.000 0.981 81 D HN 0.780 nan 8.370 nan 0.000 0.475 82 R N -1.161 119.347 120.500 0.013 0.000 2.752 82 R HA 0.817 5.160 4.340 0.004 0.000 0.271 82 R C -1.480 174.832 176.300 0.018 0.000 1.026 82 R CA -1.124 54.985 56.100 0.016 0.000 0.901 82 R CB 1.557 31.868 30.300 0.018 0.000 1.243 82 R HN -0.076 nan 8.270 nan 0.000 0.463 83 A N 1.038 123.871 122.820 0.021 0.000 2.515 83 A HA 0.819 5.142 4.320 0.004 0.000 0.296 83 A C -1.137 176.465 177.584 0.031 0.000 1.094 83 A CA -0.959 51.092 52.037 0.024 0.000 0.718 83 A CB 1.580 20.593 19.000 0.021 0.000 1.307 83 A HN 0.610 nan 8.150 nan 0.000 0.408 84 I N 1.031 121.623 120.570 0.035 0.000 2.533 84 I HA 0.387 4.559 4.170 0.004 0.000 0.290 84 I C -1.385 174.761 176.117 0.049 0.000 1.056 84 I CA -0.639 60.692 61.300 0.052 0.000 1.057 84 I CB 2.048 40.088 38.000 0.068 0.000 1.240 84 I HN 0.544 nan 8.210 nan 0.000 0.423 85 L N 8.098 129.354 121.223 0.056 0.000 2.319 85 L HA 0.534 4.876 4.340 0.004 0.000 0.281 85 L C -0.942 175.971 176.870 0.071 0.000 1.005 85 L CA -0.358 54.513 54.840 0.051 0.000 0.828 85 L CB 1.559 43.641 42.059 0.038 0.000 1.227 85 L HN 0.325 nan 8.230 nan 0.000 0.415 86 V N 6.338 126.297 119.914 0.076 0.000 2.320 86 V HA 0.286 4.409 4.120 0.004 0.000 0.265 86 V C 0.185 176.319 176.094 0.067 0.000 1.048 86 V CA -0.674 61.689 62.300 0.105 0.000 0.865 86 V CB 1.106 33.006 31.823 0.129 0.000 1.043 86 V HN 0.530 nan 8.190 nan 0.000 0.474 87 V N 4.738 124.686 119.914 0.056 0.000 2.521 87 V HA 0.425 4.547 4.120 0.004 0.000 0.286 87 V C 1.007 177.124 176.094 0.039 0.000 1.034 87 V CA 1.023 63.346 62.300 0.038 0.000 1.045 87 V CB 0.861 32.700 31.823 0.028 0.000 0.974 87 V HN 1.009 nan 8.190 nan 0.000 0.480 88 A N 3.995 126.834 122.820 0.031 0.000 2.150 88 A HA 0.758 5.080 4.320 0.004 0.000 0.191 88 A C 0.853 178.449 177.584 0.020 0.000 1.591 88 A CA 0.682 52.736 52.037 0.028 0.000 1.142 88 A CB 0.252 19.269 19.000 0.029 0.000 1.326 88 A HN 0.984 nan 8.150 nan 0.000 0.470 89 A N 0.074 122.905 122.820 0.018 0.000 2.324 89 A HA 0.587 4.910 4.320 0.004 0.000 0.330 89 A C -0.282 177.310 177.584 0.013 0.000 1.165 89 A CA -0.234 51.812 52.037 0.014 0.000 0.813 89 A CB 0.687 19.695 19.000 0.014 0.000 1.197 89 A HN 0.163 nan 8.150 nan 0.000 0.484 90 D N 0.022 120.428 120.400 0.011 0.000 2.367 90 D HA 0.067 4.709 4.640 0.004 0.000 0.207 90 D C -0.699 175.606 176.300 0.010 0.000 1.034 90 D CA 0.879 54.885 54.000 0.010 0.000 0.861 90 D CB 0.635 41.440 40.800 0.008 0.000 0.943 90 D HN 0.637 nan 8.370 nan 0.000 0.515 91 D N -1.056 119.350 120.400 0.010 0.000 2.756 91 D HA 0.100 4.742 4.640 0.004 0.000 0.226 91 D C 1.087 177.393 176.300 0.011 0.000 1.186 91 D CA -0.639 53.367 54.000 0.010 0.000 0.845 91 D CB 2.448 43.253 40.800 0.008 0.000 1.610 91 D HN -0.368 nan 8.370 nan 0.000 0.465 92 V N 2.233 122.154 119.914 0.012 0.000 2.568 92 V HA -0.208 3.914 4.120 0.004 0.000 0.253 92 V C 2.030 178.132 176.094 0.013 0.000 1.072 92 V CA 1.450 63.759 62.300 0.014 0.000 1.084 92 V CB -0.480 31.351 31.823 0.014 0.000 0.676 92 V HN 0.616 nan 8.190 nan 0.000 0.469 93 Q N 0.008 119.815 119.800 0.011 0.000 2.291 93 Q HA -0.097 4.245 4.340 0.004 0.000 0.205 93 Q C 1.117 177.123 176.000 0.010 0.000 0.970 93 Q CA 0.741 56.550 55.803 0.011 0.000 0.876 93 Q CB -0.210 28.533 28.738 0.009 0.000 0.935 93 Q HN 0.699 nan 8.270 nan 0.000 0.455 94 Q N 1.887 121.693 119.800 0.010 0.000 2.553 94 Q HA 0.106 4.449 4.340 0.004 0.000 0.221 94 Q C -0.918 175.088 176.000 0.010 0.000 1.219 94 Q CA -0.317 55.492 55.803 0.009 0.000 0.955 94 Q CB 0.258 29.002 28.738 0.009 0.000 1.399 94 Q HN 0.029 nan 8.270 nan 0.000 0.551 95 D N 2.570 122.976 120.400 0.010 0.000 2.343 95 D HA 0.140 4.782 4.640 0.004 0.000 0.255 95 D C -0.271 176.034 176.300 0.007 0.000 1.187 95 D CA -0.463 53.543 54.000 0.011 0.000 0.875 95 D CB 0.607 41.414 40.800 0.011 0.000 1.136 95 D HN 0.452 nan 8.370 nan 0.000 0.469 96 I N 0.179 120.753 120.570 0.007 0.000 2.474 96 I HA 0.344 4.516 4.170 0.004 0.000 0.287 96 I C 0.078 176.195 176.117 -0.001 0.000 1.048 96 I CA -0.793 60.509 61.300 0.003 0.000 1.383 96 I CB 0.914 38.916 38.000 0.004 0.000 1.412 96 I HN 0.276 nan 8.210 nan 0.000 0.531 97 E N 6.296 126.494 120.200 -0.003 0.000 2.398 97 E HA 0.082 4.435 4.350 0.004 0.000 0.263 97 E C -1.774 174.818 176.600 -0.013 0.000 1.046 97 E CA -1.214 55.181 56.400 -0.007 0.000 0.908 97 E CB 0.299 29.995 29.700 -0.007 0.000 0.963 97 E HN 0.530 nan 8.360 nan 0.000 0.431 98 P HA -0.204 nan 4.420 nan 0.000 0.218 98 P C 1.064 178.346 177.300 -0.030 0.000 1.146 98 P CA 0.788 63.874 63.100 -0.023 0.000 0.813 98 P CB 0.184 31.871 31.700 -0.022 0.000 0.778 99 L N -0.727 120.481 121.223 -0.026 0.000 2.072 99 L HA -0.023 4.319 4.340 0.004 0.000 0.205 99 L C 2.202 179.052 176.870 -0.033 0.000 1.079 99 L CA 1.855 56.677 54.840 -0.030 0.000 0.752 99 L CB -1.450 40.595 42.059 -0.023 0.000 0.906 99 L HN -0.127 nan 8.230 nan 0.000 0.436 100 A N -1.165 121.640 122.820 -0.025 0.000 1.855 100 A HA -0.134 4.188 4.320 0.004 0.000 0.215 100 A C 2.254 179.817 177.584 -0.035 0.000 1.191 100 A CA 1.924 53.947 52.037 -0.022 0.000 0.613 100 A CB -1.134 17.859 19.000 -0.011 0.000 0.829 100 A HN 0.252 nan 8.150 nan 0.000 0.442 101 V N 0.095 119.988 119.914 -0.035 0.000 2.282 101 V HA -0.319 3.803 4.120 0.004 0.000 0.249 101 V C 3.079 179.129 176.094 -0.074 0.000 1.057 101 V CA 2.174 64.445 62.300 -0.048 0.000 1.032 101 V CB -1.347 30.454 31.823 -0.037 0.000 0.645 101 V HN 0.638 nan 8.190 nan 0.000 0.447 102 A N -0.293 122.484 122.820 -0.071 0.000 1.883 102 A HA -0.275 4.047 4.320 0.004 0.000 0.217 102 A C 2.272 179.788 177.584 -0.114 0.000 1.186 102 A CA 2.181 54.161 52.037 -0.094 0.000 0.624 102 A CB -0.506 18.444 19.000 -0.083 0.000 0.822 102 A HN 0.567 nan 8.150 nan 0.000 0.444 103 K N -0.573 119.772 120.400 -0.091 0.000 2.209 103 K HA -0.040 4.283 4.320 0.004 0.000 0.204 103 K C 1.756 178.287 176.600 -0.114 0.000 1.048 103 K CA 1.339 57.572 56.287 -0.090 0.000 0.940 103 K CB -0.314 32.153 32.500 -0.054 0.000 0.729 103 K HN 0.580 nan 8.250 nan 0.000 0.451 104 I N 0.414 120.907 120.570 -0.127 0.000 2.235 104 I HA -0.237 3.936 4.170 0.004 0.000 0.241 104 I C 1.844 177.770 176.117 -0.318 0.000 1.085 104 I CA 0.693 61.866 61.300 -0.213 0.000 1.378 104 I CB -0.219 37.686 38.000 -0.159 0.000 1.076 104 I HN 0.034 nan 8.210 nan 0.000 0.415 105 L N 1.143 122.229 121.223 -0.228 0.000 2.129 105 L HA -0.204 4.138 4.340 0.004 0.000 0.212 105 L C 2.709 179.439 176.870 -0.235 0.000 1.087 105 L CA 2.041 56.752 54.840 -0.216 0.000 0.757 105 L CB -1.467 40.501 42.059 -0.152 0.000 0.896 105 L HN 0.222 nan 8.230 nan 0.000 0.434 106 A N -0.856 121.825 122.820 -0.231 0.000 1.902 106 A HA -0.108 4.214 4.320 0.004 0.000 0.217 106 A C 2.503 179.963 177.584 -0.206 0.000 1.181 106 A CA 1.729 53.616 52.037 -0.250 0.000 0.623 106 A CB -0.761 18.103 19.000 -0.226 0.000 0.818 106 A HN 0.387 nan 8.150 nan 0.000 0.443 107 A N -0.627 122.071 122.820 -0.204 0.000 1.898 107 A HA 0.051 4.373 4.320 0.004 0.000 0.216 107 A C 2.224 179.707 177.584 -0.168 0.000 1.181 107 A CA 1.654 53.608 52.037 -0.139 0.000 0.620 107 A CB -0.896 18.054 19.000 -0.083 0.000 0.819 107 A HN 0.360 nan 8.150 nan 0.000 0.442 108 V N -0.011 119.681 119.914 -0.371 0.000 2.295 108 V HA -0.257 3.865 4.120 0.004 0.000 0.246 108 V C 3.069 179.105 176.094 -0.095 0.000 1.049 108 V CA 1.985 64.126 62.300 -0.266 0.000 1.024 108 V CB -1.252 30.370 31.823 -0.335 0.000 0.648 108 V HN 0.608 nan 8.190 nan 0.000 0.447 109 A N -0.109 122.644 122.820 -0.113 0.000 1.902 109 A HA -0.234 4.089 4.320 0.004 0.000 0.217 109 A C 2.373 179.968 177.584 0.018 0.000 1.181 109 A CA 1.926 53.938 52.037 -0.042 0.000 0.623 109 A CB -0.474 18.453 19.000 -0.122 0.000 0.818 109 A HN 0.524 nan 8.150 nan 0.000 0.443 110 R N -0.695 119.794 120.500 -0.018 0.000 2.075 110 R HA 0.005 4.348 4.340 0.004 0.000 0.232 110 R C 2.473 178.807 176.300 0.056 0.000 1.126 110 R CA 1.139 57.260 56.100 0.034 0.000 0.963 110 R CB -0.393 29.909 30.300 0.005 0.000 0.858 110 R HN 0.503 nan 8.270 nan 0.000 0.435 111 A N 1.127 123.980 122.820 0.054 0.000 1.929 111 A HA -0.107 4.216 4.320 0.004 0.000 0.216 111 A C 1.631 179.257 177.584 0.069 0.000 1.176 111 A CA 1.138 53.222 52.037 0.078 0.000 0.628 111 A CB -0.045 19.035 19.000 0.133 0.000 0.816 111 A HN 0.113 nan 8.150 nan 0.000 0.444 112 E N -0.840 119.397 120.200 0.062 0.000 2.481 112 E HA 0.152 4.504 4.350 0.004 0.000 0.195 112 E C 1.105 177.741 176.600 0.059 0.000 1.047 112 E CA 0.601 57.035 56.400 0.057 0.000 0.867 112 E CB -0.417 29.312 29.700 0.049 0.000 0.858 112 E HN 0.765 nan 8.360 nan 0.000 0.513 113 G N 2.744 111.588 108.800 0.072 0.000 2.272 113 G HA2 -0.283 3.679 3.960 0.004 0.000 0.280 113 G HA3 -0.283 3.679 3.960 0.004 0.000 0.280 113 G C 0.366 175.320 174.900 0.089 0.000 1.067 113 G CA 0.704 45.853 45.100 0.081 0.000 0.902 113 G HN 0.298 nan 8.290 nan 0.000 0.500 114 T N -2.657 111.971 114.554 0.123 0.000 2.869 114 T HA 0.621 4.973 4.350 0.004 0.000 0.295 114 T C 0.758 175.576 174.700 0.197 0.000 0.987 114 T CA -0.018 62.163 62.100 0.134 0.000 1.109 114 T CB 2.037 70.986 68.868 0.135 0.000 0.932 114 T HN 0.170 nan 8.240 nan 0.000 0.518 115 E N 0.738 120.979 120.200 0.069 0.000 2.473 115 E HA 0.369 4.721 4.350 0.004 0.000 0.204 115 E C -0.296 176.209 176.600 -0.157 0.000 0.994 115 E CA -0.143 56.194 56.400 -0.105 0.000 0.945 115 E CB 0.438 30.056 29.700 -0.136 0.000 0.990 115 E HN 0.516 nan 8.360 nan 0.000 0.493 116 L N 0.625 121.865 121.223 0.029 0.000 2.431 116 L HA 0.529 4.871 4.340 0.004 0.000 0.266 116 L C -1.710 175.247 176.870 0.144 0.000 0.978 116 L CA -0.617 54.260 54.840 0.060 0.000 0.822 116 L CB 1.574 43.638 42.059 0.007 0.000 1.310 116 L HN -0.118 nan 8.230 nan 0.000 0.409 117 I N 5.359 126.033 120.570 0.174 0.000 2.545 117 I HA 0.493 4.665 4.170 0.004 0.000 0.292 117 I C -0.920 175.245 176.117 0.079 0.000 1.040 117 I CA -0.574 60.803 61.300 0.127 0.000 1.068 117 I CB 2.167 40.249 38.000 0.136 0.000 1.251 117 I HN 0.449 nan 8.210 nan 0.000 0.424 118 I N 5.168 125.770 120.570 0.053 0.000 2.493 118 I HA 0.515 4.687 4.170 0.004 0.000 0.279 118 I C -0.035 176.105 176.117 0.039 0.000 1.045 118 I CA -0.266 61.060 61.300 0.043 0.000 1.106 118 I CB 1.600 39.625 38.000 0.041 0.000 1.216 118 I HN 0.607 nan 8.210 nan 0.000 0.459 119 A N 4.242 127.082 122.820 0.034 0.000 2.288 119 A HA 0.905 5.227 4.320 0.004 0.000 0.328 119 A C 0.350 177.966 177.584 0.053 0.000 1.123 119 A CA -0.477 51.580 52.037 0.033 0.000 0.861 119 A CB 1.000 20.006 19.000 0.010 0.000 1.272 119 A HN 0.670 nan 8.150 nan 0.000 0.490 120 G N -0.793 108.049 108.800 0.070 0.000 2.599 120 G HA2 0.352 4.315 3.960 0.004 0.000 0.264 120 G HA3 0.352 4.315 3.960 0.004 0.000 0.264 120 G C 0.674 175.575 174.900 0.002 0.000 1.200 120 G CA 0.002 45.174 45.100 0.120 0.000 0.896 120 G HN 0.885 nan 8.290 nan 0.000 0.536 121 K N -0.768 119.570 120.400 -0.104 0.000 2.026 121 K HA -0.062 4.260 4.320 0.004 0.000 0.208 121 K C 1.013 177.419 176.600 -0.324 0.000 1.048 121 K CA 1.663 57.827 56.287 -0.205 0.000 0.929 121 K CB -0.081 32.222 32.500 -0.328 0.000 0.713 121 K HN 0.742 nan 8.250 nan 0.000 0.439 122 Q N -1.912 117.508 119.800 -0.634 0.000 2.522 122 Q HA 0.487 4.830 4.340 0.004 0.000 0.285 122 Q C -1.873 173.995 176.000 -0.220 0.000 0.982 122 Q CA -1.027 54.555 55.803 -0.368 0.000 0.805 122 Q CB 1.560 30.085 28.738 -0.355 0.000 1.457 122 Q HN 0.041 nan 8.270 nan 0.000 0.394 123 A N 1.853 124.636 122.820 -0.062 0.000 2.310 123 A HA 0.432 4.755 4.320 0.004 0.000 0.300 123 A C 0.711 178.332 177.584 0.062 0.000 1.269 123 A CA -0.643 51.417 52.037 0.037 0.000 0.909 123 A CB -0.566 18.450 19.000 0.028 0.000 1.144 123 A HN 0.826 nan 8.150 nan 0.000 0.540 124 I N 0.729 121.386 120.570 0.145 0.000 3.233 124 I HA -0.147 4.025 4.170 0.004 0.000 0.287 124 I C 0.954 177.128 176.117 0.096 0.000 1.329 124 I CA 1.717 63.105 61.300 0.148 0.000 1.385 124 I CB -0.453 37.669 38.000 0.205 0.000 1.053 124 I HN 0.601 nan 8.210 nan 0.000 0.525 125 D N 1.418 121.860 120.400 0.070 0.000 2.566 125 D HA -0.100 4.542 4.640 0.004 0.000 0.253 125 D C 1.557 177.877 176.300 0.033 0.000 0.992 125 D CA 1.108 55.139 54.000 0.052 0.000 0.940 125 D CB -1.039 39.789 40.800 0.047 0.000 1.095 125 D HN 0.524 nan 8.370 nan 0.000 0.480 126 N N 0.265 118.979 118.700 0.023 0.000 2.422 126 N HA -0.082 4.660 4.740 0.004 0.000 0.181 126 N C -0.054 175.458 175.510 0.003 0.000 1.080 126 N CA 0.524 53.581 53.050 0.011 0.000 0.893 126 N CB -0.380 38.111 38.487 0.006 0.000 0.973 126 N HN -0.021 nan 8.380 nan 0.000 0.456 127 D N -0.935 119.465 120.400 0.000 0.000 2.860 127 D HA -0.219 4.423 4.640 0.004 0.000 0.229 127 D C 0.670 176.951 176.300 -0.031 0.000 1.169 127 D CA 0.596 54.585 54.000 -0.018 0.000 0.737 127 D CB -0.806 39.990 40.800 -0.006 0.000 1.080 127 D HN 0.308 nan 8.370 nan 0.000 0.424 128 M N 0.506 120.090 119.600 -0.027 0.000 2.117 128 M HA -0.085 4.398 4.480 0.004 0.000 0.262 128 M C 0.759 177.043 176.300 -0.027 0.000 1.065 128 M CA 1.977 57.263 55.300 -0.023 0.000 1.114 128 M CB -0.386 32.204 32.600 -0.017 0.000 1.361 128 M HN 0.295 nan 8.290 nan 0.000 0.408 129 N N -1.748 116.925 118.700 -0.045 0.000 2.714 129 N HA -0.207 4.535 4.740 0.004 0.000 0.253 129 N C -0.073 175.443 175.510 0.010 0.000 1.024 129 N CA 0.247 53.281 53.050 -0.028 0.000 0.726 129 N CB -0.602 37.870 38.487 -0.025 0.000 0.908 129 N HN 0.528 nan 8.380 nan 0.000 0.542 130 A N -1.248 121.567 122.820 -0.009 0.000 2.167 130 A HA 0.164 4.487 4.320 0.004 0.000 0.184 130 A C 1.765 179.335 177.584 -0.024 0.000 1.675 130 A CA 0.759 52.790 52.037 -0.009 0.000 1.215 130 A CB -0.057 18.937 19.000 -0.010 0.000 1.427 130 A HN 0.396 nan 8.150 nan 0.000 0.457 131 T N 0.641 115.178 114.554 -0.029 0.000 2.624 131 T HA -0.149 4.203 4.350 0.004 0.000 0.268 131 T C 2.013 176.685 174.700 -0.046 0.000 1.041 131 T CA 2.234 64.312 62.100 -0.038 0.000 1.159 131 T CB -0.724 68.123 68.868 -0.034 0.000 0.863 131 T HN 0.604 nan 8.240 nan 0.000 0.434 132 G N 0.940 109.715 108.800 -0.042 0.000 2.476 132 G HA2 -0.294 3.669 3.960 0.004 0.000 0.218 132 G HA3 -0.294 3.669 3.960 0.004 0.000 0.218 132 G C 1.555 176.423 174.900 -0.054 0.000 1.164 132 G CA 1.221 46.293 45.100 -0.046 0.000 0.768 132 G HN 0.476 nan 8.290 nan 0.000 0.560 133 Q N -0.204 119.563 119.800 -0.056 0.000 2.050 133 Q HA 0.080 4.422 4.340 0.004 0.000 0.202 133 Q C 2.683 178.652 176.000 -0.052 0.000 0.980 133 Q CA 1.406 57.176 55.803 -0.055 0.000 0.840 133 Q CB -0.307 28.402 28.738 -0.050 0.000 0.898 133 Q HN 0.493 nan 8.270 nan 0.000 0.424 134 M N -0.422 119.147 119.600 -0.052 0.000 2.213 134 M HA -0.156 4.327 4.480 0.004 0.000 0.263 134 M C 1.879 178.129 176.300 -0.084 0.000 1.062 134 M CA 0.926 56.192 55.300 -0.058 0.000 1.105 134 M CB -0.248 32.322 32.600 -0.051 0.000 1.385 134 M HN 0.237 nan 8.290 nan 0.000 0.417 135 L N 0.770 121.935 121.223 -0.097 0.000 1.988 135 L HA -0.036 4.307 4.340 0.004 0.000 0.207 135 L C 2.643 179.402 176.870 -0.184 0.000 1.071 135 L CA 2.211 56.962 54.840 -0.149 0.000 0.744 135 L CB -1.041 40.934 42.059 -0.139 0.000 0.893 135 L HN 0.198 nan 8.230 nan 0.000 0.433 136 A N -0.440 122.313 122.820 -0.112 0.000 1.948 136 A HA -0.216 4.107 4.320 0.004 0.000 0.220 136 A C 2.425 179.967 177.584 -0.071 0.000 1.177 136 A CA 2.239 54.241 52.037 -0.057 0.000 0.636 136 A CB -1.268 17.748 19.000 0.027 0.000 0.815 136 A HN 0.625 nan 8.150 nan 0.000 0.449 137 A N 0.027 122.807 122.820 -0.068 0.000 1.845 137 A HA -0.115 4.208 4.320 0.004 0.000 0.215 137 A C 2.134 179.667 177.584 -0.083 0.000 1.195 137 A CA 1.590 53.594 52.037 -0.055 0.000 0.616 137 A CB -0.703 18.270 19.000 -0.046 0.000 0.832 137 A HN 0.496 nan 8.150 nan 0.000 0.443 138 I N -0.349 120.151 120.570 -0.117 0.000 2.264 138 I HA -0.272 3.901 4.170 0.004 0.000 0.248 138 I C 2.221 178.226 176.117 -0.186 0.000 1.111 138 I CA 1.261 62.482 61.300 -0.132 0.000 1.382 138 I CB -0.300 37.615 38.000 -0.141 0.000 1.060 138 I HN 0.294 nan 8.210 nan 0.000 0.418 139 L N 0.091 121.124 121.223 -0.316 0.000 2.341 139 L HA 0.100 4.443 4.340 0.004 0.000 0.214 139 L C 1.508 178.223 176.870 -0.259 0.000 1.115 139 L CA 0.726 55.260 54.840 -0.510 0.000 0.820 139 L CB -0.493 40.814 42.059 -1.254 0.000 0.944 139 L HN 0.482 nan 8.230 nan 0.000 0.452 140 G N -1.202 107.542 108.800 -0.094 0.000 2.171 140 G HA2 -0.214 3.749 3.960 0.004 0.000 0.238 140 G HA3 -0.214 3.749 3.960 0.004 0.000 0.238 140 G C -0.473 174.607 174.900 0.299 0.000 1.039 140 G CA -0.448 44.703 45.100 0.085 0.000 0.759 140 G HN 0.108 nan 8.290 nan 0.000 0.501 141 W N -0.282 121.004 121.300 -0.024 0.000 2.576 141 W HA 0.859 5.520 4.660 0.001 0.000 0.360 141 W C 0.671 177.171 176.519 -0.031 0.000 1.109 141 W CA -1.225 56.105 57.345 -0.026 0.000 1.237 141 W CB 0.835 30.278 29.460 -0.028 0.000 1.369 141 W HN 0.525 nan 8.180 nan 0.000 0.609 142 A N 1.347 124.277 122.820 0.182 0.000 2.281 142 A HA 0.532 4.854 4.320 0.004 0.000 0.271 142 A C -0.297 177.337 177.584 0.083 0.000 1.196 142 A CA 0.048 52.132 52.037 0.078 0.000 0.807 142 A CB 0.164 19.174 19.000 0.016 0.000 1.138 142 A HN 0.613 nan 8.150 nan 0.000 0.506 143 Q N -2.047 117.765 119.800 0.021 0.000 2.386 143 Q HA 0.616 4.958 4.340 0.004 0.000 0.274 143 Q C -1.373 174.593 176.000 -0.057 0.000 1.011 143 Q CA -0.584 55.214 55.803 -0.009 0.000 0.867 143 Q CB 1.709 30.428 28.738 -0.031 0.000 1.409 143 Q HN 1.378 nan 8.270 nan 0.000 0.395 144 A N 1.878 124.652 122.820 -0.076 0.000 2.410 144 A HA 0.654 4.977 4.320 0.004 0.000 0.289 144 A C -0.327 177.150 177.584 -0.179 0.000 1.200 144 A CA -0.391 51.583 52.037 -0.105 0.000 0.751 144 A CB 1.118 20.085 19.000 -0.056 0.000 1.161 144 A HN 0.740 nan 8.150 nan 0.000 0.459 145 T N -0.928 113.415 114.554 -0.351 0.000 2.907 145 T HA 0.561 4.913 4.350 0.004 0.000 0.284 145 T C 0.003 174.329 174.700 -0.623 0.000 1.004 145 T CA -0.426 61.262 62.100 -0.687 0.000 1.063 145 T CB 0.089 68.163 68.868 -1.323 0.000 0.992 145 T HN 1.298 nan 8.240 nan 0.000 0.483 146 F N -1.675 118.272 119.950 -0.004 0.000 3.074 146 F HA -0.118 4.411 4.527 0.004 0.000 0.287 146 F C 0.937 176.750 175.800 0.022 0.000 0.932 146 F CA -0.510 57.495 58.000 0.008 0.000 0.995 146 F CB -2.784 36.216 39.000 0.001 0.000 0.966 146 F HN 1.029 nan 8.300 nan 0.000 0.721 147 A N -0.079 122.811 122.820 0.117 0.000 2.498 147 A HA 0.501 4.823 4.320 0.004 0.000 0.239 147 A C 1.281 178.921 177.584 0.092 0.000 1.068 147 A CA 0.686 52.768 52.037 0.076 0.000 0.766 147 A CB 0.709 19.733 19.000 0.040 0.000 1.003 147 A HN 0.570 nan 8.150 nan 0.000 0.497 148 S N 0.527 116.270 115.700 0.070 0.000 2.575 148 S HA 0.223 4.696 4.470 0.004 0.000 0.230 148 S C 0.505 175.129 174.600 0.041 0.000 1.062 148 S CA 0.380 58.616 58.200 0.060 0.000 0.913 148 S CB -0.102 63.132 63.200 0.057 0.000 0.837 148 S HN 0.768 nan 8.310 nan 0.000 0.487 149 K N 1.086 121.506 120.400 0.033 0.000 2.550 149 K HA 0.472 4.794 4.320 0.004 0.000 0.252 149 K C -2.097 174.513 176.600 0.017 0.000 0.943 149 K CA -0.416 55.884 56.287 0.023 0.000 0.806 149 K CB 2.044 34.555 32.500 0.019 0.000 1.289 149 K HN 0.026 nan 8.250 nan 0.000 0.435 150 V N 3.968 123.890 119.914 0.014 0.000 2.325 150 V HA 0.266 4.388 4.120 0.004 0.000 0.280 150 V C -0.612 175.483 176.094 0.003 0.000 1.016 150 V CA -0.679 61.626 62.300 0.007 0.000 0.818 150 V CB 1.198 33.026 31.823 0.009 0.000 1.019 150 V HN 0.747 nan 8.190 nan 0.000 0.434 151 E N 4.588 124.788 120.200 -0.001 0.000 2.026 151 E HA 0.334 4.687 4.350 0.004 0.000 0.253 151 E C -0.187 176.408 176.600 -0.009 0.000 1.056 151 E CA -0.241 56.157 56.400 -0.004 0.000 0.927 151 E CB 1.462 31.160 29.700 -0.003 0.000 1.172 151 E HN 0.680 nan 8.360 nan 0.000 0.445 152 I N 3.005 123.569 120.570 -0.010 0.000 2.471 152 I HA 0.011 4.184 4.170 0.004 0.000 0.286 152 I C -0.301 175.805 176.117 -0.018 0.000 1.079 152 I CA 0.171 61.461 61.300 -0.017 0.000 1.398 152 I CB 0.151 38.140 38.000 -0.019 0.000 1.403 152 I HN 0.421 nan 8.210 nan 0.000 0.530 153 E N 6.482 126.668 120.200 -0.022 0.000 2.432 153 E HA 0.574 4.927 4.350 0.004 0.000 0.272 153 E C -0.129 176.455 176.600 -0.026 0.000 0.937 153 E CA -0.503 55.884 56.400 -0.021 0.000 0.812 153 E CB 1.006 30.697 29.700 -0.016 0.000 1.377 153 E HN 0.936 nan 8.360 nan 0.000 0.399 154 G N 2.571 111.354 108.800 -0.028 0.000 2.488 154 G HA2 -0.249 3.713 3.960 0.004 0.000 0.237 154 G HA3 -0.249 3.713 3.960 0.004 0.000 0.237 154 G C 0.494 175.368 174.900 -0.043 0.000 1.209 154 G CA -0.078 45.003 45.100 -0.032 0.000 0.929 154 G HN 1.127 nan 8.290 nan 0.000 0.578 155 A N 0.765 123.557 122.820 -0.047 0.000 2.503 155 A HA 0.601 4.924 4.320 0.004 0.000 0.263 155 A C 0.725 178.268 177.584 -0.069 0.000 1.360 155 A CA 1.742 53.741 52.037 -0.063 0.000 0.969 155 A CB -0.975 17.989 19.000 -0.060 0.000 1.000 155 A HN 1.503 nan 8.150 nan 0.000 0.530 156 K N -2.756 117.609 120.400 -0.058 0.000 2.642 156 K HA 0.734 5.057 4.320 0.004 0.000 0.290 156 K C -1.161 175.413 176.600 -0.044 0.000 1.006 156 K CA -0.551 55.702 56.287 -0.055 0.000 0.869 156 K CB 0.970 33.443 32.500 -0.045 0.000 1.499 156 K HN 0.412 nan 8.250 nan 0.000 0.403 157 A N 1.275 124.072 122.820 -0.040 0.000 2.414 157 A HA 0.570 4.893 4.320 0.004 0.000 0.306 157 A C -1.412 176.159 177.584 -0.022 0.000 1.054 157 A CA -0.952 51.068 52.037 -0.029 0.000 0.724 157 A CB 1.503 20.485 19.000 -0.029 0.000 1.267 157 A HN 0.592 nan 8.150 nan 0.000 0.418 158 K N 1.545 121.936 120.400 -0.015 0.000 2.299 158 K HA 0.433 4.755 4.320 0.004 0.000 0.268 158 K C -0.884 175.712 176.600 -0.006 0.000 1.075 158 K CA -0.283 55.997 56.287 -0.011 0.000 0.936 158 K CB 1.539 34.035 32.500 -0.008 0.000 1.228 158 K HN 0.507 nan 8.250 nan 0.000 0.454 159 V N 2.830 122.740 119.914 -0.007 0.000 2.384 159 V HA 0.347 4.470 4.120 0.004 0.000 0.287 159 V C -0.171 175.925 176.094 0.004 0.000 1.020 159 V CA -0.345 61.954 62.300 -0.002 0.000 0.850 159 V CB 1.484 33.302 31.823 -0.008 0.000 0.987 159 V HN 0.788 nan 8.190 nan 0.000 0.436 160 T N 5.302 119.864 114.554 0.014 0.000 2.780 160 T HA 0.595 4.947 4.350 0.004 0.000 0.294 160 T C -0.087 174.636 174.700 0.038 0.000 0.949 160 T CA -0.574 61.540 62.100 0.023 0.000 1.074 160 T CB 0.576 69.458 68.868 0.023 0.000 0.910 160 T HN 0.863 nan 8.240 nan 0.000 0.501 161 R N 2.272 122.801 120.500 0.048 0.000 2.604 161 R HA 0.430 4.773 4.340 0.004 0.000 0.287 161 R C -0.476 175.895 176.300 0.118 0.000 0.970 161 R CA -0.914 55.239 56.100 0.087 0.000 0.946 161 R CB 1.108 31.450 30.300 0.070 0.000 1.127 161 R HN 0.601 nan 8.270 nan 0.000 0.473 162 E N 1.947 122.250 120.200 0.171 0.000 1.941 162 E HA 0.144 4.496 4.350 0.004 0.000 0.275 162 E C -1.152 175.535 176.600 0.145 0.000 1.113 162 E CA -0.147 56.330 56.400 0.128 0.000 0.878 162 E CB 0.723 30.489 29.700 0.110 0.000 1.070 162 E HN 0.255 nan 8.360 nan 0.000 0.399 163 V N 3.256 123.235 119.914 0.108 0.000 3.019 163 V HA 0.288 4.410 4.120 0.004 0.000 0.317 163 V C -0.631 175.486 176.094 0.038 0.000 1.094 163 V CA -0.970 61.391 62.300 0.101 0.000 1.000 163 V CB 2.029 33.921 31.823 0.114 0.000 1.060 163 V HN 0.558 nan 8.190 nan 0.000 0.443 164 D N 2.467 122.881 120.400 0.023 0.000 2.487 164 D HA 0.405 5.047 4.640 0.004 0.000 0.243 164 D C 0.920 177.228 176.300 0.014 0.000 1.154 164 D CA 1.693 55.696 54.000 0.006 0.000 0.876 164 D CB 1.107 41.908 40.800 0.002 0.000 1.161 164 D HN 1.080 nan 8.370 nan 0.000 0.478 165 G N 1.328 110.133 108.800 0.009 0.000 2.349 165 G HA2 -0.123 3.840 3.960 0.004 0.000 0.213 165 G HA3 -0.123 3.840 3.960 0.004 0.000 0.213 165 G C 0.665 175.573 174.900 0.013 0.000 1.044 165 G CA 0.267 45.373 45.100 0.011 0.000 0.633 165 G HN 1.057 nan 8.290 nan 0.000 0.506 166 G N -0.818 107.993 108.800 0.018 0.000 2.601 166 G HA2 0.517 4.480 3.960 0.004 0.000 0.080 166 G HA3 0.517 4.480 3.960 0.004 0.000 0.080 166 G C -1.344 173.574 174.900 0.030 0.000 1.046 166 G CA -0.108 45.004 45.100 0.020 0.000 1.143 166 G HN 1.011 nan 8.290 nan 0.000 0.507 167 L N 0.828 122.068 121.223 0.030 0.000 2.354 167 L HA 0.780 5.122 4.340 0.004 0.000 0.269 167 L C -0.405 176.485 176.870 0.034 0.000 1.005 167 L CA -0.700 54.162 54.840 0.037 0.000 0.819 167 L CB 2.290 44.367 42.059 0.031 0.000 1.311 167 L HN 0.694 nan 8.230 nan 0.000 0.423 168 Q N 1.406 121.230 119.800 0.039 0.000 2.274 168 Q HA 0.441 4.783 4.340 0.004 0.000 0.268 168 Q C -1.625 174.389 176.000 0.024 0.000 1.015 168 Q CA -0.473 55.349 55.803 0.030 0.000 0.775 168 Q CB 2.273 31.032 28.738 0.036 0.000 1.256 168 Q HN 0.659 nan 8.270 nan 0.000 0.442 169 T N 5.530 120.094 114.554 0.016 0.000 2.795 169 T HA 0.586 4.939 4.350 0.004 0.000 0.282 169 T C 0.050 174.751 174.700 0.003 0.000 0.980 169 T CA -0.432 61.674 62.100 0.010 0.000 1.012 169 T CB 0.353 69.225 68.868 0.008 0.000 0.936 169 T HN 0.602 nan 8.240 nan 0.000 0.457 170 I N -0.535 120.033 120.570 -0.002 0.000 3.206 170 I HA 0.990 5.162 4.170 0.004 0.000 0.313 170 I C -0.991 175.119 176.117 -0.012 0.000 1.103 170 I CA -1.810 59.485 61.300 -0.008 0.000 0.985 170 I CB 2.127 40.119 38.000 -0.013 0.000 1.240 170 I HN 0.606 nan 8.210 nan 0.000 0.464 171 A N 2.624 125.436 122.820 -0.014 0.000 2.343 171 A HA 0.758 5.080 4.320 0.004 0.000 0.308 171 A C -0.624 176.946 177.584 -0.023 0.000 1.092 171 A CA -0.537 51.489 52.037 -0.018 0.000 0.751 171 A CB 1.366 20.356 19.000 -0.017 0.000 1.203 171 A HN 1.093 nan 8.150 nan 0.000 0.452 172 V N 0.885 120.782 119.914 -0.029 0.000 2.864 172 V HA 0.871 4.994 4.120 0.004 0.000 0.314 172 V C 0.288 176.352 176.094 -0.051 0.000 1.073 172 V CA -0.323 61.956 62.300 -0.035 0.000 0.956 172 V CB 1.370 33.174 31.823 -0.032 0.000 1.023 172 V HN 1.274 nan 8.190 nan 0.000 0.435 173 S N 3.480 119.143 115.700 -0.062 0.000 2.573 173 S HA 0.195 4.667 4.470 0.004 0.000 0.277 173 S C 1.029 175.552 174.600 -0.128 0.000 1.346 173 S CA -0.428 57.719 58.200 -0.089 0.000 1.034 173 S CB 0.816 63.958 63.200 -0.096 0.000 0.879 173 S HN 0.971 nan 8.310 nan 0.000 0.528 174 L N 0.952 122.088 121.223 -0.146 0.000 2.013 174 L HA 0.017 4.359 4.340 0.004 0.000 0.212 174 L C -1.472 175.224 176.870 -0.290 0.000 1.073 174 L CA 1.623 56.359 54.840 -0.174 0.000 0.753 174 L CB -2.155 39.815 42.059 -0.148 0.000 0.890 174 L HN 0.526 nan 8.230 nan 0.000 0.432 175 P HA 0.131 nan 4.420 nan 0.000 0.264 175 P C -1.087 175.741 177.300 -0.785 0.000 1.537 175 P CA 0.313 62.836 63.100 -0.961 0.000 1.189 175 P CB 0.231 31.196 31.700 -1.226 0.000 1.687 176 A N 2.625 125.248 122.820 -0.328 0.000 2.556 176 A HA 0.651 4.974 4.320 0.004 0.000 0.294 176 A C -1.016 176.713 177.584 0.242 0.000 1.091 176 A CA -0.627 51.446 52.037 0.061 0.000 0.704 176 A CB 1.440 20.433 19.000 -0.011 0.000 1.300 176 A HN 0.144 nan 8.150 nan 0.000 0.406 177 V N 1.144 121.209 119.914 0.251 0.000 2.394 177 V HA 0.540 4.662 4.120 0.004 0.000 0.282 177 V C -0.383 175.746 176.094 0.059 0.000 1.031 177 V CA -0.396 62.000 62.300 0.161 0.000 0.881 177 V CB 1.259 33.146 31.823 0.107 0.000 0.982 177 V HN 0.649 nan 8.190 nan 0.000 0.451 178 V N 3.920 123.858 119.914 0.039 0.000 2.604 178 V HA 0.654 4.776 4.120 0.004 0.000 0.305 178 V C 0.147 176.242 176.094 0.003 0.000 1.043 178 V CA -0.495 61.808 62.300 0.005 0.000 0.888 178 V CB 2.401 34.231 31.823 0.013 0.000 0.995 178 V HN 1.002 nan 8.190 nan 0.000 0.429 179 T N 1.354 115.896 114.554 -0.021 0.000 2.829 179 T HA 0.839 5.192 4.350 0.004 0.000 0.280 179 T C -0.287 174.448 174.700 0.059 0.000 0.999 179 T CA -0.522 61.582 62.100 0.007 0.000 0.983 179 T CB 1.783 70.635 68.868 -0.027 0.000 0.968 179 T HN 1.018 nan 8.240 nan 0.000 0.446 180 A N 2.425 125.310 122.820 0.108 0.000 2.309 180 A HA 0.620 4.943 4.320 0.004 0.000 0.298 180 A C -0.124 177.615 177.584 0.258 0.000 1.165 180 A CA -0.693 51.438 52.037 0.156 0.000 0.821 180 A CB 0.430 19.514 19.000 0.140 0.000 1.102 180 A HN 0.978 nan 8.150 nan 0.000 0.500 181 D N 1.335 121.877 120.400 0.237 0.000 2.277 181 D HA 0.324 4.966 4.640 0.004 0.000 0.250 181 D C 0.930 177.363 176.300 0.223 0.000 1.032 181 D CA -0.598 53.572 54.000 0.285 0.000 0.947 181 D CB 0.829 41.755 40.800 0.211 0.000 1.159 181 D HN 0.224 nan 8.370 nan 0.000 0.460 182 L N 2.038 123.388 121.223 0.212 0.000 2.351 182 L HA -0.049 4.293 4.340 0.004 0.000 0.220 182 L C 1.752 178.615 176.870 -0.011 0.000 1.127 182 L CA 1.483 56.313 54.840 -0.016 0.000 0.786 182 L CB -0.290 41.712 42.059 -0.095 0.000 0.914 182 L HN 0.464 nan 8.230 nan 0.000 0.443 183 R N -1.617 118.905 120.500 0.037 0.000 2.393 183 R HA 0.092 4.435 4.340 0.004 0.000 0.244 183 R C 1.630 177.947 176.300 0.029 0.000 0.920 183 R CA -0.104 56.010 56.100 0.024 0.000 1.076 183 R CB 0.068 30.386 30.300 0.031 0.000 1.119 183 R HN 0.241 nan 8.270 nan 0.000 0.524 184 L N 1.351 122.598 121.223 0.041 0.000 2.093 184 L HA -0.090 4.253 4.340 0.004 0.000 0.208 184 L C 0.133 177.017 176.870 0.022 0.000 1.085 184 L CA 1.702 56.565 54.840 0.039 0.000 0.755 184 L CB -0.146 41.945 42.059 0.054 0.000 0.904 184 L HN 0.254 nan 8.230 nan 0.000 0.435 185 N N -2.867 115.840 118.700 0.012 0.000 3.356 185 N HA 0.214 4.956 4.740 0.004 0.000 0.246 185 N C -1.479 174.027 175.510 -0.006 0.000 1.480 185 N CA -0.733 52.320 53.050 0.006 0.000 0.877 185 N CB 0.257 38.750 38.487 0.011 0.000 1.431 185 N HN -0.145 nan 8.380 nan 0.000 0.500 186 E N 0.519 120.717 120.200 -0.003 0.000 2.101 186 E HA 0.417 4.770 4.350 0.004 0.000 0.260 186 E C -2.357 174.245 176.600 0.003 0.000 0.897 186 E CA -1.599 54.797 56.400 -0.007 0.000 0.744 186 E CB 1.054 30.753 29.700 -0.002 0.000 1.140 186 E HN 0.427 nan 8.360 nan 0.000 0.419 187 P HA -0.041 nan 4.420 nan 0.000 0.266 187 P C -0.387 176.936 177.300 0.038 0.000 1.195 187 P CA -0.109 62.999 63.100 0.014 0.000 0.768 187 P CB 0.745 32.448 31.700 0.004 0.000 0.838 188 R N 2.448 122.975 120.500 0.045 0.000 2.577 188 R HA 0.362 4.705 4.340 0.004 0.000 0.269 188 R C -0.610 175.759 176.300 0.116 0.000 1.084 188 R CA -0.728 55.414 56.100 0.069 0.000 1.163 188 R CB 0.223 30.546 30.300 0.037 0.000 1.100 188 R HN 0.451 nan 8.270 nan 0.000 0.547 189 Y N 0.577 120.879 120.300 0.003 0.000 2.342 189 Y HA 0.524 5.077 4.550 0.005 0.000 0.334 189 Y C -0.868 175.035 175.900 0.006 0.000 1.067 189 Y CA -1.082 57.022 58.100 0.006 0.000 1.128 189 Y CB 1.420 39.884 38.460 0.007 0.000 1.200 189 Y HN 0.865 nan 8.280 nan 0.000 0.464 190 A N 5.096 127.685 122.820 -0.385 0.000 2.444 190 A HA 0.433 4.756 4.320 0.004 0.000 0.273 190 A C 0.110 177.171 177.584 -0.871 0.000 1.136 190 A CA 0.020 51.791 52.037 -0.444 0.000 0.799 190 A CB -0.928 17.959 19.000 -0.188 0.000 1.081 190 A HN 0.893 nan 8.150 nan 0.000 0.509 191 S N 2.744 118.060 115.700 -0.640 0.000 2.601 191 S HA 0.344 4.817 4.470 0.004 0.000 0.271 191 S C 1.251 175.711 174.600 -0.234 0.000 1.305 191 S CA -0.173 57.729 58.200 -0.497 0.000 1.022 191 S CB 0.538 63.582 63.200 -0.261 0.000 0.940 191 S HN 1.270 nan 8.310 nan 0.000 0.525 192 L N -0.693 120.458 121.223 -0.120 0.000 2.034 192 L HA -0.045 4.298 4.340 0.004 0.000 0.217 192 L C -0.622 176.220 176.870 -0.046 0.000 1.077 192 L CA 1.876 56.687 54.840 -0.048 0.000 0.769 192 L CB -2.935 39.123 42.059 -0.001 0.000 0.890 192 L HN 0.488 nan 8.230 nan 0.000 0.435 193 P HA -0.120 nan 4.420 nan 0.000 0.217 193 P C 0.912 178.187 177.300 -0.042 0.000 1.150 193 P CA 1.687 64.767 63.100 -0.034 0.000 0.832 193 P CB -0.216 31.467 31.700 -0.029 0.000 0.787 194 N N 0.020 118.682 118.700 -0.064 0.000 2.331 194 N HA -0.022 4.720 4.740 0.004 0.000 0.180 194 N C 2.006 177.482 175.510 -0.057 0.000 1.019 194 N CA 0.769 53.782 53.050 -0.063 0.000 0.881 194 N CB -0.614 37.822 38.487 -0.084 0.000 0.972 194 N HN 0.279 nan 8.380 nan 0.000 0.435 195 I N 0.333 120.864 120.570 -0.066 0.000 2.286 195 I HA -0.173 3.999 4.170 0.004 0.000 0.245 195 I C 2.049 178.151 176.117 -0.025 0.000 1.104 195 I CA 0.798 62.071 61.300 -0.046 0.000 1.397 195 I CB -0.156 37.818 38.000 -0.042 0.000 1.072 195 I HN 0.024 nan 8.210 nan 0.000 0.417 196 M N 0.716 120.303 119.600 -0.023 0.000 2.117 196 M HA -0.171 4.312 4.480 0.004 0.000 0.262 196 M C 2.242 178.534 176.300 -0.012 0.000 1.065 196 M CA 1.770 57.063 55.300 -0.013 0.000 1.114 196 M CB -0.996 31.597 32.600 -0.011 0.000 1.361 196 M HN 0.150 nan 8.290 nan 0.000 0.408 197 K N -0.058 120.332 120.400 -0.017 0.000 2.026 197 K HA -0.061 4.261 4.320 0.004 0.000 0.208 197 K C 2.023 178.616 176.600 -0.012 0.000 1.048 197 K CA 1.446 57.725 56.287 -0.014 0.000 0.929 197 K CB -0.300 32.189 32.500 -0.018 0.000 0.713 197 K HN 0.298 nan 8.250 nan 0.000 0.439 198 A N 1.920 124.731 122.820 -0.015 0.000 2.032 198 A HA -0.201 4.121 4.320 0.004 0.000 0.221 198 A C 1.654 179.235 177.584 -0.004 0.000 1.165 198 A CA 1.540 53.571 52.037 -0.010 0.000 0.645 198 A CB -0.276 18.716 19.000 -0.014 0.000 0.807 198 A HN 0.117 nan 8.150 nan 0.000 0.453 199 K N 0.047 120.444 120.400 -0.004 0.000 2.442 199 K HA -0.107 4.216 4.320 0.004 0.000 0.198 199 K C 1.094 177.695 176.600 0.001 0.000 1.042 199 K CA 1.560 57.847 56.287 -0.000 0.000 0.958 199 K CB -0.147 32.353 32.500 -0.000 0.000 0.766 199 K HN 0.775 nan 8.250 nan 0.000 0.474 200 K N 0.019 120.419 120.400 -0.000 0.000 2.373 200 K HA 0.191 4.514 4.320 0.004 0.000 0.202 200 K C 0.222 176.823 176.600 0.002 0.000 1.025 200 K CA -0.056 56.231 56.287 0.001 0.000 1.115 200 K CB 0.387 32.887 32.500 -0.001 0.000 0.858 200 K HN -0.185 nan 8.250 nan 0.000 0.525 201 K N 1.590 121.991 120.400 0.002 0.000 2.098 201 K HA 0.323 4.645 4.320 0.004 0.000 0.257 201 K C -2.410 174.194 176.600 0.007 0.000 0.999 201 K CA -2.243 54.047 56.287 0.004 0.000 0.924 201 K CB 0.398 32.899 32.500 0.003 0.000 1.028 201 K HN -0.047 nan 8.250 nan 0.000 0.466 202 P HA 0.123 nan 4.420 nan 0.000 0.271 202 P C -1.164 176.144 177.300 0.015 0.000 1.218 202 P CA -0.174 62.933 63.100 0.012 0.000 0.780 202 P CB 0.484 32.192 31.700 0.013 0.000 0.901 203 L N 2.172 123.405 121.223 0.016 0.000 2.620 203 L HA 0.294 4.636 4.340 0.004 0.000 0.261 203 L C -1.414 175.470 176.870 0.022 0.000 0.978 203 L CA -0.491 54.361 54.840 0.020 0.000 0.897 203 L CB 1.059 43.129 42.059 0.017 0.000 1.207 203 L HN 0.266 nan 8.230 nan 0.000 0.425 204 D N 3.742 124.160 120.400 0.029 0.000 2.365 204 D HA 0.093 4.735 4.640 0.004 0.000 0.237 204 D C -0.165 176.157 176.300 0.037 0.000 1.190 204 D CA 0.013 54.031 54.000 0.031 0.000 0.867 204 D CB 1.119 41.943 40.800 0.039 0.000 1.050 204 D HN 0.395 nan 8.370 nan 0.000 0.491 205 E N 3.382 123.597 120.200 0.026 0.000 2.003 205 E HA 0.071 4.423 4.350 0.004 0.000 0.279 205 E C -0.429 176.185 176.600 0.023 0.000 1.132 205 E CA -0.234 56.182 56.400 0.027 0.000 0.888 205 E CB 0.334 30.045 29.700 0.018 0.000 1.056 205 E HN 0.288 nan 8.360 nan 0.000 0.399 206 K N 2.053 122.478 120.400 0.042 0.000 2.450 206 K HA 0.450 4.772 4.320 0.004 0.000 0.248 206 K C -0.314 176.305 176.600 0.033 0.000 1.056 206 K CA -0.748 55.553 56.287 0.023 0.000 0.974 206 K CB 1.870 34.394 32.500 0.039 0.000 1.334 206 K HN 0.306 nan 8.250 nan 0.000 0.516 207 T N -1.014 113.544 114.554 0.006 0.000 2.896 207 T HA 0.398 4.751 4.350 0.004 0.000 0.297 207 T C 0.544 175.280 174.700 0.060 0.000 1.108 207 T CA -0.174 61.941 62.100 0.025 0.000 1.004 207 T CB 1.642 70.506 68.868 -0.007 0.000 1.159 207 T HN 0.578 nan 8.240 nan 0.000 0.499 208 A N 1.874 124.742 122.820 0.079 0.000 1.908 208 A HA 0.089 4.412 4.320 0.004 0.000 0.218 208 A C 2.428 180.062 177.584 0.084 0.000 1.181 208 A CA 2.331 54.435 52.037 0.112 0.000 0.627 208 A CB -1.183 17.858 19.000 0.068 0.000 0.818 208 A HN 1.053 nan 8.150 nan 0.000 0.445 209 A N -0.290 122.545 122.820 0.024 0.000 2.070 209 A HA -0.144 4.178 4.320 0.004 0.000 0.220 209 A C 1.602 179.154 177.584 -0.054 0.000 1.159 209 A CA 1.698 53.733 52.037 -0.004 0.000 0.656 209 A CB -0.516 18.476 19.000 -0.013 0.000 0.800 209 A HN 0.484 nan 8.150 nan 0.000 0.453 210 D N -1.217 119.104 120.400 -0.131 0.000 2.178 210 D HA -0.130 4.513 4.640 0.004 0.000 0.201 210 D C 0.775 176.825 176.300 -0.416 0.000 0.980 210 D CA 1.261 55.074 54.000 -0.311 0.000 0.842 210 D CB -0.240 40.273 40.800 -0.479 0.000 0.948 210 D HN 0.657 nan 8.370 nan 0.000 0.472 211 Y N -0.322 119.973 120.300 -0.009 0.000 2.457 211 Y HA 0.323 4.874 4.550 0.002 0.000 0.263 211 Y C 1.591 177.483 175.900 -0.014 0.000 1.164 211 Y CA -0.024 58.069 58.100 -0.012 0.000 1.274 211 Y CB 0.284 38.734 38.460 -0.016 0.000 1.097 211 Y HN -0.065 nan 8.280 nan 0.000 0.523 212 G N 1.042 109.882 108.800 0.067 0.000 2.295 212 G HA2 -0.224 3.738 3.960 0.004 0.000 0.287 212 G HA3 -0.224 3.738 3.960 0.004 0.000 0.287 212 G C -0.517 174.415 174.900 0.053 0.000 1.055 212 G CA 0.324 45.450 45.100 0.042 0.000 0.922 212 G HN 0.151 nan 8.290 nan 0.000 0.503 213 V N -0.172 119.783 119.914 0.068 0.000 2.555 213 V HA 0.534 4.657 4.120 0.004 0.000 0.302 213 V C -0.119 175.994 176.094 0.033 0.000 1.038 213 V CA -0.767 61.562 62.300 0.049 0.000 0.887 213 V CB 2.089 33.947 31.823 0.057 0.000 0.991 213 V HN 0.372 nan 8.190 nan 0.000 0.434 214 D N 2.996 123.407 120.400 0.018 0.000 2.380 214 D HA 0.252 4.894 4.640 0.004 0.000 0.230 214 D C 0.637 176.942 176.300 0.009 0.000 1.154 214 D CA -0.380 53.627 54.000 0.012 0.000 0.859 214 D CB 1.551 42.356 40.800 0.007 0.000 1.045 214 D HN 0.414 nan 8.370 nan 0.000 0.495 215 V N 2.151 122.072 119.914 0.012 0.000 3.413 215 V HA 0.454 4.576 4.120 0.004 0.000 0.344 215 V C 0.766 176.863 176.094 0.005 0.000 1.225 215 V CA -0.444 61.862 62.300 0.009 0.000 1.324 215 V CB -1.191 30.640 31.823 0.013 0.000 1.161 215 V HN 0.530 nan 8.190 nan 0.000 0.432 216 A N 1.623 124.445 122.820 0.004 0.000 2.401 216 A HA 0.669 4.991 4.320 0.004 0.000 0.259 216 A C -2.202 175.382 177.584 0.000 0.000 1.103 216 A CA -1.281 50.757 52.037 0.002 0.000 0.789 216 A CB -0.131 18.870 19.000 0.002 0.000 1.035 216 A HN 0.502 nan 8.150 nan 0.000 0.491 217 P HA 0.238 nan 4.420 nan 0.000 0.281 217 P C 0.501 177.800 177.300 -0.001 0.000 1.286 217 P CA -0.436 62.664 63.100 -0.000 0.000 0.772 217 P CB 0.757 32.458 31.700 0.001 0.000 0.862 218 R N 1.868 122.367 120.500 -0.003 0.000 2.189 218 R HA 0.041 4.383 4.340 0.004 0.000 0.223 218 R C 0.157 176.455 176.300 -0.002 0.000 1.092 218 R CA 0.807 56.905 56.100 -0.003 0.000 0.989 218 R CB -0.463 29.834 30.300 -0.005 0.000 0.876 218 R HN 0.375 nan 8.270 nan 0.000 0.457 219 L N 1.688 122.910 121.223 -0.002 0.000 2.294 219 L HA 0.265 4.608 4.340 0.004 0.000 0.283 219 L C -0.135 176.734 176.870 -0.000 0.000 1.015 219 L CA -0.415 54.425 54.840 -0.001 0.000 0.831 219 L CB 1.585 43.643 42.059 -0.002 0.000 1.217 219 L HN -0.104 nan 8.230 nan 0.000 0.420 220 E N 1.917 122.117 120.200 0.000 0.000 2.223 220 E HA 0.220 4.573 4.350 0.004 0.000 0.282 220 E C -0.443 176.157 176.600 0.001 0.000 1.046 220 E CA -0.466 55.934 56.400 0.001 0.000 0.857 220 E CB 2.191 31.891 29.700 0.001 0.000 1.055 220 E HN 0.320 nan 8.360 nan 0.000 0.409 221 V N 5.996 125.911 119.914 0.002 0.000 2.405 221 V HA -0.019 4.103 4.120 0.004 0.000 0.264 221 V C 1.009 177.105 176.094 0.002 0.000 1.048 221 V CA 0.073 62.374 62.300 0.002 0.000 0.966 221 V CB 0.609 32.434 31.823 0.003 0.000 1.015 221 V HN 0.662 nan 8.190 nan 0.000 0.477 222 V N 4.065 123.980 119.914 0.002 0.000 2.591 222 V HA 0.269 4.391 4.120 0.004 0.000 0.249 222 V C 0.766 176.862 176.094 0.002 0.000 1.053 222 V CA 1.392 63.693 62.300 0.002 0.000 1.068 222 V CB -0.609 31.215 31.823 0.001 0.000 0.689 222 V HN 1.212 nan 8.190 nan 0.000 0.462 223 S N -1.464 114.237 115.700 0.002 0.000 2.627 223 S HA 0.641 5.114 4.470 0.004 0.000 0.268 223 S C -1.224 173.378 174.600 0.003 0.000 1.130 223 S CA -0.000 58.202 58.200 0.003 0.000 0.819 223 S CB 1.617 64.818 63.200 0.002 0.000 1.100 223 S HN 1.581 nan 8.310 nan 0.000 0.465 224 V N 1.559 121.476 119.914 0.004 0.000 2.655 224 V HA 0.817 4.940 4.120 0.004 0.000 0.301 224 V C -0.794 175.302 176.094 0.004 0.000 1.082 224 V CA -0.436 61.867 62.300 0.004 0.000 0.899 224 V CB 1.491 33.317 31.823 0.005 0.000 1.014 224 V HN 1.349 nan 8.190 nan 0.000 0.429 225 R N 3.640 124.142 120.500 0.004 0.000 2.856 225 R HA 0.706 5.048 4.340 0.004 0.000 0.258 225 R C -0.267 176.035 176.300 0.004 0.000 1.066 225 R CA -0.753 55.349 56.100 0.004 0.000 1.045 225 R CB 1.704 32.006 30.300 0.003 0.000 1.178 225 R HN 0.754 nan 8.270 nan 0.000 0.499 226 E N 2.165 122.367 120.200 0.004 0.000 2.354 226 E HA 0.192 4.545 4.350 0.004 0.000 0.269 226 E C -1.709 174.894 176.600 0.004 0.000 1.036 226 E CA -2.001 54.402 56.400 0.004 0.000 0.876 226 E CB 0.762 30.464 29.700 0.003 0.000 1.009 226 E HN 0.475 nan 8.360 nan 0.000 0.416 227 P HA 0.017 nan 4.420 nan 0.000 0.272 227 P C -0.773 176.529 177.300 0.003 0.000 1.240 227 P CA -0.168 62.934 63.100 0.004 0.000 0.791 227 P CB 0.568 32.271 31.700 0.005 0.000 0.978 228 E N 0.446 120.647 120.200 0.003 0.000 2.406 228 E HA 0.234 4.587 4.350 0.004 0.000 0.258 228 E C 0.401 177.002 176.600 0.002 0.000 1.043 228 E CA 0.098 56.499 56.400 0.002 0.000 0.929 228 E CB -0.512 29.189 29.700 0.002 0.000 0.969 228 E HN 0.545 nan 8.360 nan 0.000 0.462 229 G N 5.358 114.159 108.800 0.002 0.000 2.356 229 G HA2 0.093 4.055 3.960 0.004 0.000 0.273 229 G HA3 0.093 4.055 3.960 0.004 0.000 0.273 229 G C -0.242 174.659 174.900 0.001 0.000 1.213 229 G CA -0.537 44.564 45.100 0.001 0.000 0.955 229 G HN 0.538 nan 8.290 nan 0.000 0.454 230 R N 1.217 121.718 120.500 0.001 0.000 2.738 230 R HA 0.142 4.484 4.340 0.004 0.000 0.268 230 R C 0.215 176.515 176.300 0.001 0.000 1.062 230 R CA -0.485 55.615 56.100 0.001 0.000 1.158 230 R CB 0.572 30.873 30.300 0.001 0.000 1.046 230 R HN 0.372 nan 8.270 nan 0.000 0.493 231 K N 2.254 122.654 120.400 0.000 0.000 2.338 231 K HA 0.149 4.471 4.320 0.004 0.000 0.290 231 K C 0.377 176.977 176.600 0.000 0.000 1.069 231 K CA 0.856 57.143 56.287 0.000 0.000 0.941 231 K CB 0.141 32.641 32.500 0.000 0.000 1.023 231 K HN 0.685 nan 8.250 nan 0.000 0.477 232 A N 3.774 126.594 122.820 -0.000 0.000 5.330 232 A HA -0.024 4.299 4.320 0.004 0.000 0.357 232 A C 0.853 178.437 177.584 -0.000 0.000 1.623 232 A CA 1.376 53.413 52.037 -0.000 0.000 0.744 232 A CB -2.005 16.994 19.000 -0.000 0.000 1.497 232 A HN 1.820 nan 8.150 nan 0.000 0.422 233 G N -3.257 105.543 108.800 -0.000 0.000 2.542 233 G HA2 0.541 4.504 3.960 0.004 0.000 0.391 233 G HA3 0.541 4.504 3.960 0.004 0.000 0.391 233 G C -1.018 173.882 174.900 -0.001 0.000 1.551 233 G CA -0.169 44.931 45.100 -0.000 0.000 0.946 233 G HN 1.422 nan 8.290 nan 0.000 0.662 234 I N 1.176 121.745 120.570 -0.001 0.000 2.428 234 I HA 0.545 4.717 4.170 0.004 0.000 0.296 234 I C 0.585 176.701 176.117 -0.001 0.000 0.985 234 I CA -0.596 60.704 61.300 -0.001 0.000 1.260 234 I CB 1.941 39.941 38.000 -0.001 0.000 1.389 234 I HN 0.445 nan 8.210 nan 0.000 0.484 235 K N 5.623 126.023 120.400 -0.001 0.000 2.404 235 K HA 0.492 4.814 4.320 0.004 0.000 0.257 235 K C -0.414 176.185 176.600 -0.001 0.000 1.026 235 K CA -0.597 55.690 56.287 -0.001 0.000 0.951 235 K CB 0.837 33.336 32.500 -0.001 0.000 1.203 235 K HN 0.557 nan 8.250 nan 0.000 0.446 236 V N 0.871 120.784 119.914 -0.001 0.000 3.546 236 V HA 0.447 4.569 4.120 0.004 0.000 0.296 236 V C 0.837 176.930 176.094 -0.001 0.000 1.082 236 V CA 0.476 62.776 62.300 -0.001 0.000 1.086 236 V CB 1.227 33.050 31.823 -0.001 0.000 1.174 236 V HN 0.773 nan 8.190 nan 0.000 0.464 237 G N -0.568 108.231 108.800 -0.001 0.000 3.079 237 G HA2 0.465 4.427 3.960 0.004 0.000 0.233 237 G HA3 0.465 4.427 3.960 0.004 0.000 0.233 237 G C 0.350 175.250 174.900 -0.001 0.000 1.062 237 G CA 0.733 45.832 45.100 -0.001 0.000 0.809 237 G HN 1.187 nan 8.290 nan 0.000 0.535 238 S N -1.638 114.061 115.700 -0.001 0.000 2.567 238 S HA 0.299 4.772 4.470 0.004 0.000 0.270 238 S C 1.050 175.649 174.600 -0.000 0.000 1.152 238 S CA -0.237 57.962 58.200 -0.001 0.000 0.835 238 S CB 1.233 64.432 63.200 -0.001 0.000 1.115 238 S HN -0.010 nan 8.310 nan 0.000 0.459 239 V N 2.719 122.633 119.914 -0.000 0.000 2.380 239 V HA -0.181 3.941 4.120 0.004 0.000 0.251 239 V C 1.775 177.869 176.094 -0.000 0.000 1.063 239 V CA 2.799 65.099 62.300 -0.000 0.000 1.055 239 V CB -1.037 30.786 31.823 -0.000 0.000 0.657 239 V HN 0.889 nan 8.190 nan 0.000 0.455 240 D N -0.284 120.116 120.400 -0.000 0.000 2.084 240 D HA -0.204 4.438 4.640 0.004 0.000 0.194 240 D C 2.204 178.504 176.300 -0.000 0.000 0.990 240 D CA 1.326 55.326 54.000 -0.000 0.000 0.826 240 D CB -0.231 40.569 40.800 -0.000 0.000 0.971 240 D HN 0.384 nan 8.370 nan 0.000 0.453 241 E N -0.063 120.137 120.200 -0.000 0.000 2.265 241 E HA -0.127 4.226 4.350 0.004 0.000 0.196 241 E C 1.640 178.240 176.600 -0.000 0.000 0.996 241 E CA 0.323 56.723 56.400 -0.000 0.000 0.832 241 E CB -0.115 29.585 29.700 -0.000 0.000 0.756 241 E HN 0.198 nan 8.360 nan 0.000 0.491 242 L N -0.745 120.478 121.223 -0.000 0.000 2.007 242 L HA -0.052 4.290 4.340 0.004 0.000 0.205 242 L C 2.119 178.989 176.870 -0.000 0.000 1.073 242 L CA 1.417 56.257 54.840 -0.000 0.000 0.744 242 L CB -0.741 41.318 42.059 -0.000 0.000 0.898 242 L HN 0.046 nan 8.230 nan 0.000 0.435 243 V N 0.200 120.114 119.914 -0.000 0.000 2.759 243 V HA -0.108 4.015 4.120 0.004 0.000 0.256 243 V C 2.149 178.243 176.094 -0.000 0.000 1.080 243 V CA 1.474 63.774 62.300 -0.000 0.000 1.101 243 V CB -1.309 30.514 31.823 -0.000 0.000 0.698 243 V HN 0.635 nan 8.190 nan 0.000 0.477 244 G N -0.571 108.229 108.800 -0.000 0.000 3.314 244 G HA2 0.016 3.979 3.960 0.004 0.000 0.238 244 G HA3 0.016 3.979 3.960 0.004 0.000 0.238 244 G C 0.941 175.841 174.900 -0.000 0.000 1.184 244 G CA -0.089 45.010 45.100 -0.000 0.000 0.806 244 G HN 0.388 nan 8.290 nan 0.000 0.536 245 K N 0.448 120.848 120.400 -0.000 0.000 2.646 245 K HA 0.416 4.738 4.320 0.004 0.000 0.206 245 K C 0.298 176.898 176.600 -0.000 0.000 1.069 245 K CA -0.641 55.646 56.287 -0.000 0.000 1.067 245 K CB -0.063 32.437 32.500 -0.000 0.000 0.807 245 K HN 0.011 nan 8.250 nan 0.000 0.482 246 L N 0.000 121.223 121.223 -0.000 0.000 2.949 246 L HA 0.000 4.342 4.340 0.004 0.000 0.249 246 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 246 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 246 L HN 0.000 nan 8.230 nan 0.000 0.502