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 2i5z_1_O DATA FIRST_RESID 28 DATA SEQUENCE NSVSVDLPGS MKVLVSKSSN ADGKYDLIAT VDALELSGTS DKNNGSGVLE DATA SEQUENCE GVKADASKVK LTISDDLGQT TLEVFKSDGS TLVSKKVTSK DKSSTEEKAN DATA SEQUENCE EKGEVSEKII TRADGTRLEY TGIKSDGSGK AKEVLKGYVL EGTLTAEKTT DATA SEQUENCE LVVKEGTVTL SKNISKSGEV SVELNDTDSS AATKKTAAWN SGTSTLTITV DATA SEQUENCE NSKKTKDLVF TSSNTITVQQ YDSNGTSLEG SAVEITKLDE IKNALK 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 28 N HA 0.000 nan 4.740 nan 0.000 0.220 28 N C 0.000 175.530 175.510 0.033 0.000 1.280 28 N CA 0.000 53.063 53.050 0.022 0.000 0.885 28 N CB 0.000 38.498 38.487 0.019 0.000 1.341 29 S N -1.098 114.621 115.700 0.031 0.000 2.677 29 S HA 0.854 5.344 4.470 0.033 0.000 0.304 29 S C -0.676 173.944 174.600 0.032 0.000 1.108 29 S CA -0.637 57.587 58.200 0.039 0.000 0.944 29 S CB 2.156 65.376 63.200 0.032 0.000 1.127 29 S HN -0.020 nan 8.310 nan 0.000 0.511 30 V N 1.437 121.370 119.914 0.033 0.000 2.540 30 V HA 0.661 4.801 4.120 0.033 0.000 0.302 30 V C -0.015 176.085 176.094 0.010 0.000 1.035 30 V CA -0.645 61.666 62.300 0.019 0.000 0.873 30 V CB 1.785 33.617 31.823 0.015 0.000 0.992 30 V HN 1.003 nan 8.190 nan 0.000 0.428 31 S N 3.631 119.334 115.700 0.005 0.000 2.480 31 S HA 0.707 5.197 4.470 0.033 0.000 0.286 31 S C -0.745 173.852 174.600 -0.005 0.000 1.180 31 S CA -0.409 57.792 58.200 0.002 0.000 1.075 31 S CB 1.134 64.336 63.200 0.003 0.000 0.996 31 S HN 0.503 nan 8.310 nan 0.000 0.487 32 V N 5.056 124.966 119.914 -0.007 0.000 2.487 32 V HA 0.370 4.511 4.120 0.033 0.000 0.298 32 V C -0.714 175.374 176.094 -0.009 0.000 1.028 32 V CA -1.040 61.252 62.300 -0.013 0.000 0.860 32 V CB 1.937 33.747 31.823 -0.021 0.000 0.991 32 V HN 0.827 nan 8.190 nan 0.000 0.427 33 D N 4.622 125.016 120.400 -0.009 0.000 2.389 33 D HA 0.489 5.149 4.640 0.033 0.000 0.247 33 D C -0.242 176.054 176.300 -0.007 0.000 1.128 33 D CA 0.292 54.288 54.000 -0.007 0.000 0.884 33 D CB 1.442 42.238 40.800 -0.006 0.000 1.194 33 D HN 0.289 nan 8.370 nan 0.000 0.441 34 L N 2.547 123.767 121.223 -0.005 0.000 2.301 34 L HA 0.414 4.774 4.340 0.033 0.000 0.264 34 L C -2.240 174.627 176.870 -0.004 0.000 1.016 34 L CA -2.304 52.533 54.840 -0.005 0.000 0.821 34 L CB 1.819 43.876 42.059 -0.003 0.000 1.346 34 L HN 0.043 nan 8.230 nan 0.000 0.429 35 P HA -0.025 nan 4.420 nan 0.000 0.264 35 P C 0.533 177.831 177.300 -0.003 0.000 1.173 35 P CA 0.936 64.034 63.100 -0.003 0.000 0.761 35 P CB 0.360 32.059 31.700 -0.002 0.000 0.794 36 G N 2.165 110.963 108.800 -0.003 0.000 2.160 36 G HA2 -0.299 3.681 3.960 0.033 0.000 0.251 36 G HA3 -0.299 3.681 3.960 0.033 0.000 0.251 36 G C 0.482 175.380 174.900 -0.003 0.000 1.008 36 G CA 0.266 45.364 45.100 -0.003 0.000 0.724 36 G HN 0.595 nan 8.290 nan 0.000 0.514 37 S N -1.801 113.897 115.700 -0.003 0.000 3.587 37 S HA -0.206 4.284 4.470 0.033 0.000 0.337 37 S C 0.992 175.591 174.600 -0.002 0.000 1.119 37 S CA 1.693 59.892 58.200 -0.003 0.000 0.976 37 S CB -0.902 62.296 63.200 -0.003 0.000 0.922 37 S HN 0.737 nan 8.310 nan 0.000 0.503 38 M N 0.759 120.358 119.600 -0.002 0.000 2.513 38 M HA 0.568 5.068 4.480 0.033 0.000 0.291 38 M C 0.530 176.830 176.300 -0.001 0.000 1.190 38 M CA -0.121 55.178 55.300 -0.001 0.000 0.960 38 M CB 0.494 33.094 32.600 -0.001 0.000 1.517 38 M HN -0.060 nan 8.290 nan 0.000 0.499 39 K N 0.414 120.814 120.400 0.000 0.000 2.435 39 K HA 0.716 5.056 4.320 0.033 0.000 0.251 39 K C -1.518 175.083 176.600 0.002 0.000 0.954 39 K CA -0.716 55.571 56.287 0.001 0.000 0.820 39 K CB 2.742 35.243 32.500 0.002 0.000 1.292 39 K HN 0.519 nan 8.250 nan 0.000 0.436 40 V N 2.967 122.882 119.914 0.001 0.000 2.735 40 V HA 0.513 4.653 4.120 0.033 0.000 0.310 40 V C -1.197 174.901 176.094 0.006 0.000 1.061 40 V CA -0.996 61.307 62.300 0.005 0.000 0.913 40 V CB 1.731 33.556 31.823 0.003 0.000 1.005 40 V HN 0.593 nan 8.190 nan 0.000 0.428 41 L N 6.412 127.643 121.223 0.013 0.000 2.295 41 L HA 0.659 5.019 4.340 0.033 0.000 0.285 41 L C -0.681 176.206 176.870 0.028 0.000 1.035 41 L CA -0.670 54.181 54.840 0.018 0.000 0.806 41 L CB 1.757 43.828 42.059 0.020 0.000 1.214 41 L HN 0.396 nan 8.230 nan 0.000 0.426 42 V N 1.263 121.197 119.914 0.033 0.000 2.628 42 V HA 0.330 4.470 4.120 0.033 0.000 0.306 42 V C 0.206 176.363 176.094 0.105 0.000 1.045 42 V CA -0.834 61.503 62.300 0.061 0.000 0.905 42 V CB 2.021 33.848 31.823 0.006 0.000 0.997 42 V HN 0.904 nan 8.190 nan 0.000 0.436 43 S N 2.567 118.370 115.700 0.172 0.000 2.560 43 S HA 0.088 4.579 4.470 0.033 0.000 0.284 43 S C 0.953 175.691 174.600 0.229 0.000 1.327 43 S CA -0.191 58.105 58.200 0.160 0.000 1.055 43 S CB 0.845 64.110 63.200 0.107 0.000 0.868 43 S HN 0.782 nan 8.310 nan 0.000 0.506 44 K N 2.237 122.719 120.400 0.137 0.000 2.097 44 K HA -0.006 4.334 4.320 0.033 0.000 0.206 44 K C 0.291 177.015 176.600 0.205 0.000 1.049 44 K CA 1.316 57.686 56.287 0.138 0.000 0.933 44 K CB -0.196 32.348 32.500 0.073 0.000 0.717 44 K HN 0.637 nan 8.250 nan 0.000 0.442 45 S N -0.825 114.940 115.700 0.109 0.000 2.634 45 S HA 0.427 4.917 4.470 0.033 0.000 0.296 45 S C -1.007 173.366 174.600 -0.379 0.000 1.104 45 S CA -0.671 57.515 58.200 -0.023 0.000 0.920 45 S CB 1.734 64.911 63.200 -0.038 0.000 1.111 45 S HN 0.402 nan 8.310 nan 0.000 0.493 46 S N 1.636 116.949 115.700 -0.645 0.000 2.652 46 S HA 0.457 4.947 4.470 0.033 0.000 0.270 46 S C -0.061 174.335 174.600 -0.340 0.000 1.243 46 S CA -0.783 56.940 58.200 -0.796 0.000 0.999 46 S CB 0.185 62.923 63.200 -0.771 0.000 0.973 46 S HN 0.636 nan 8.310 nan 0.000 0.544 47 N N 0.218 118.762 118.700 -0.260 0.000 2.418 47 N HA 0.374 5.134 4.740 0.033 0.000 0.283 47 N C 1.398 176.844 175.510 -0.107 0.000 1.267 47 N CA 0.002 52.967 53.050 -0.141 0.000 0.975 47 N CB 0.122 38.546 38.487 -0.106 0.000 1.167 47 N HN 0.798 nan 8.380 nan 0.000 0.581 48 A N -0.195 122.584 122.820 -0.069 0.000 2.070 48 A HA -0.125 4.215 4.320 0.033 0.000 0.220 48 A C 0.915 178.473 177.584 -0.043 0.000 1.159 48 A CA 1.359 53.367 52.037 -0.050 0.000 0.656 48 A CB -0.192 18.787 19.000 -0.035 0.000 0.800 48 A HN 0.525 nan 8.150 nan 0.000 0.453 49 D N -1.232 119.141 120.400 -0.045 0.000 2.339 49 D HA 0.246 4.906 4.640 0.033 0.000 0.217 49 D C 1.365 177.645 176.300 -0.034 0.000 1.050 49 D CA 0.963 54.945 54.000 -0.031 0.000 0.856 49 D CB 0.098 40.885 40.800 -0.023 0.000 0.922 49 D HN 0.562 nan 8.370 nan 0.000 0.518 50 G N 1.162 109.923 108.800 -0.063 0.000 2.162 50 G HA2 -0.265 3.715 3.960 0.033 0.000 0.260 50 G HA3 -0.265 3.715 3.960 0.033 0.000 0.260 50 G C 0.397 175.251 174.900 -0.076 0.000 0.976 50 G CA 0.032 45.092 45.100 -0.068 0.000 0.655 50 G HN 0.151 nan 8.290 nan 0.000 0.533 51 K N -0.239 120.108 120.400 -0.088 0.000 2.118 51 K HA 0.561 4.901 4.320 0.033 0.000 0.267 51 K C -0.434 176.071 176.600 -0.157 0.000 0.991 51 K CA -0.568 55.701 56.287 -0.030 0.000 0.916 51 K CB 0.995 33.495 32.500 -0.000 0.000 1.041 51 K HN 0.198 nan 8.250 nan 0.000 0.455 52 Y N 0.665 120.967 120.300 0.003 0.000 2.361 52 Y HA 0.130 4.701 4.550 0.034 0.000 0.332 52 Y C 0.466 176.368 175.900 0.004 0.000 1.101 52 Y CA -0.401 57.701 58.100 0.003 0.000 1.137 52 Y CB 1.170 39.632 38.460 0.003 0.000 1.207 52 Y HN 0.443 nan 8.280 nan 0.000 0.463 53 D N 3.320 123.796 120.400 0.128 0.000 2.302 53 D HA 0.402 5.063 4.640 0.033 0.000 0.248 53 D C -0.692 175.665 176.300 0.095 0.000 1.094 53 D CA 0.006 54.055 54.000 0.083 0.000 0.897 53 D CB 1.226 42.054 40.800 0.046 0.000 1.200 53 D HN 0.372 nan 8.370 nan 0.000 0.429 54 L N 2.198 123.460 121.223 0.064 0.000 2.386 54 L HA 0.529 4.889 4.340 0.033 0.000 0.271 54 L C -0.590 176.301 176.870 0.035 0.000 0.993 54 L CA -0.833 54.036 54.840 0.049 0.000 0.819 54 L CB 2.023 44.107 42.059 0.042 0.000 1.294 54 L HN 0.108 nan 8.230 nan 0.000 0.414 55 I N 2.046 122.634 120.570 0.029 0.000 2.619 55 I HA 0.764 4.954 4.170 0.033 0.000 0.292 55 I C -0.354 175.774 176.117 0.018 0.000 1.100 55 I CA -0.365 60.949 61.300 0.022 0.000 1.043 55 I CB 2.017 40.029 38.000 0.021 0.000 1.239 55 I HN 0.733 nan 8.210 nan 0.000 0.420 56 A N 3.821 126.650 122.820 0.016 0.000 2.556 56 A HA 0.899 5.239 4.320 0.033 0.000 0.294 56 A C -0.896 176.695 177.584 0.012 0.000 1.091 56 A CA -0.491 51.553 52.037 0.013 0.000 0.704 56 A CB 1.903 20.910 19.000 0.012 0.000 1.300 56 A HN 0.579 nan 8.150 nan 0.000 0.406 57 T N 1.081 115.640 114.554 0.009 0.000 2.840 57 T HA 0.554 4.924 4.350 0.033 0.000 0.287 57 T C -1.049 173.655 174.700 0.006 0.000 0.991 57 T CA -0.301 61.804 62.100 0.008 0.000 0.964 57 T CB 1.202 70.075 68.868 0.007 0.000 0.954 57 T HN 0.596 nan 8.240 nan 0.000 0.438 58 V N 3.566 123.484 119.914 0.006 0.000 2.350 58 V HA 0.306 4.446 4.120 0.033 0.000 0.285 58 V C 0.247 176.342 176.094 0.003 0.000 1.014 58 V CA -0.793 61.510 62.300 0.004 0.000 0.831 58 V CB 1.265 33.090 31.823 0.004 0.000 1.000 58 V HN 1.002 nan 8.190 nan 0.000 0.433 59 D N 5.232 125.633 120.400 0.001 0.000 2.740 59 D HA -0.296 4.364 4.640 0.033 0.000 0.231 59 D C 1.195 177.496 176.300 0.003 0.000 1.194 59 D CA 1.223 55.224 54.000 0.001 0.000 0.673 59 D CB -0.299 40.500 40.800 -0.001 0.000 0.995 59 D HN 1.372 nan 8.370 nan 0.000 0.411 60 A N -1.302 121.520 122.820 0.003 0.000 3.661 60 A HA -0.301 4.039 4.320 0.033 0.000 0.269 60 A C 0.586 178.174 177.584 0.006 0.000 1.056 60 A CA 1.321 53.361 52.037 0.005 0.000 1.159 60 A CB -1.296 17.706 19.000 0.004 0.000 1.105 60 A HN 0.557 nan 8.150 nan 0.000 0.907 61 L N 1.224 122.452 121.223 0.007 0.000 2.265 61 L HA 0.596 4.956 4.340 0.033 0.000 0.288 61 L C 0.357 177.233 176.870 0.011 0.000 1.058 61 L CA 0.044 54.890 54.840 0.010 0.000 0.809 61 L CB 0.850 42.916 42.059 0.011 0.000 1.179 61 L HN 0.339 nan 8.230 nan 0.000 0.429 62 E N 4.951 125.158 120.200 0.012 0.000 2.290 62 E HA 0.357 4.727 4.350 0.033 0.000 0.277 62 E C -1.275 175.334 176.600 0.016 0.000 1.035 62 E CA -0.306 56.102 56.400 0.013 0.000 0.873 62 E CB 0.592 30.299 29.700 0.012 0.000 1.029 62 E HN 0.638 nan 8.360 nan 0.000 0.419 63 L N 3.191 124.424 121.223 0.017 0.000 2.334 63 L HA 0.533 4.893 4.340 0.033 0.000 0.273 63 L C -0.201 176.681 176.870 0.020 0.000 1.013 63 L CA -0.816 54.036 54.840 0.020 0.000 0.816 63 L CB 1.856 43.928 42.059 0.022 0.000 1.278 63 L HN 0.559 nan 8.230 nan 0.000 0.431 64 S N 0.292 116.005 115.700 0.022 0.000 2.564 64 S HA 0.980 5.470 4.470 0.033 0.000 0.274 64 S C -0.591 174.023 174.600 0.024 0.000 1.124 64 S CA -0.360 57.853 58.200 0.022 0.000 0.869 64 S CB 2.471 65.683 63.200 0.019 0.000 1.105 64 S HN 0.976 nan 8.310 nan 0.000 0.472 65 G N 0.372 109.189 108.800 0.027 0.000 2.548 65 G HA2 0.752 4.732 3.960 0.033 0.000 0.301 65 G HA3 0.752 4.732 3.960 0.033 0.000 0.301 65 G C -0.959 173.962 174.900 0.036 0.000 1.349 65 G CA -0.081 45.037 45.100 0.029 0.000 0.792 65 G HN 1.514 nan 8.290 nan 0.000 0.481 66 T N -2.715 111.862 114.554 0.038 0.000 2.896 66 T HA 0.806 5.176 4.350 0.033 0.000 0.297 66 T C -0.663 174.072 174.700 0.060 0.000 1.108 66 T CA -0.497 61.635 62.100 0.052 0.000 1.004 66 T CB 1.872 70.763 68.868 0.038 0.000 1.159 66 T HN 1.468 nan 8.240 nan 0.000 0.499 67 S N -0.154 115.601 115.700 0.091 0.000 2.541 67 S HA 0.467 4.957 4.470 0.033 0.000 0.271 67 S C -0.574 174.104 174.600 0.131 0.000 1.133 67 S CA -0.505 57.748 58.200 0.088 0.000 0.876 67 S CB 1.591 64.833 63.200 0.071 0.000 1.105 67 S HN 0.925 nan 8.310 nan 0.000 0.470 68 D N 2.067 122.524 120.400 0.096 0.000 2.328 68 D HA 0.194 4.854 4.640 0.033 0.000 0.221 68 D C 0.127 176.494 176.300 0.111 0.000 1.072 68 D CA 0.271 54.339 54.000 0.112 0.000 0.850 68 D CB 0.063 40.903 40.800 0.066 0.000 0.922 68 D HN 0.299 nan 8.370 nan 0.000 0.516 69 K N 0.180 120.618 120.400 0.063 0.000 2.221 69 K HA 0.261 4.601 4.320 0.033 0.000 0.243 69 K C 0.531 177.001 176.600 -0.216 0.000 0.968 69 K CA -0.742 55.525 56.287 -0.033 0.000 0.846 69 K CB 1.192 33.665 32.500 -0.044 0.000 1.141 69 K HN -0.084 nan 8.250 nan 0.000 0.434 70 N N 0.897 119.333 118.700 -0.440 0.000 2.230 70 N HA -0.090 4.670 4.740 0.033 0.000 0.202 70 N C 0.166 175.383 175.510 -0.489 0.000 1.119 70 N CA 0.144 52.617 53.050 -0.962 0.000 0.851 70 N CB 0.004 37.879 38.487 -1.021 0.000 0.990 70 N HN 0.556 nan 8.380 nan 0.000 0.497 71 N N -0.256 118.287 118.700 -0.261 0.000 2.236 71 N HA 0.147 4.907 4.740 0.033 0.000 0.196 71 N C 1.080 176.528 175.510 -0.104 0.000 1.114 71 N CA 0.718 53.676 53.050 -0.153 0.000 0.859 71 N CB 0.061 38.487 38.487 -0.101 0.000 0.982 71 N HN 0.268 nan 8.380 nan 0.000 0.493 72 G N 0.021 108.760 108.800 -0.101 0.000 2.218 72 G HA2 -0.266 3.714 3.960 0.033 0.000 0.216 72 G HA3 -0.266 3.714 3.960 0.033 0.000 0.216 72 G C 0.037 174.919 174.900 -0.030 0.000 0.994 72 G CA 0.212 45.282 45.100 -0.051 0.000 0.637 72 G HN 0.793 nan 8.290 nan 0.000 0.505 73 S N 0.133 115.812 115.700 -0.035 0.000 2.585 73 S HA 0.813 5.304 4.470 0.033 0.000 0.273 73 S C 0.765 175.363 174.600 -0.004 0.000 1.339 73 S CA 0.951 59.141 58.200 -0.017 0.000 1.028 73 S CB 2.085 65.274 63.200 -0.018 0.000 0.906 73 S HN 2.400 nan 8.310 nan 0.000 0.528 74 G N -0.117 108.687 108.800 0.006 0.000 2.302 74 G HA2 0.266 4.246 3.960 0.033 0.000 0.276 74 G HA3 0.266 4.246 3.960 0.033 0.000 0.276 74 G C -1.526 173.386 174.900 0.019 0.000 1.316 74 G CA -0.384 44.726 45.100 0.016 0.000 0.988 74 G HN 1.361 nan 8.290 nan 0.000 0.479 75 V N 0.347 120.275 119.914 0.024 0.000 2.495 75 V HA 0.778 4.918 4.120 0.033 0.000 0.298 75 V C -0.334 175.777 176.094 0.028 0.000 1.031 75 V CA -0.558 61.759 62.300 0.027 0.000 0.871 75 V CB 1.231 33.071 31.823 0.028 0.000 0.988 75 V HN 0.724 nan 8.190 nan 0.000 0.432 76 L N 4.478 125.719 121.223 0.030 0.000 2.370 76 L HA 0.707 5.067 4.340 0.033 0.000 0.266 76 L C -0.199 176.692 176.870 0.034 0.000 1.002 76 L CA -0.233 54.625 54.840 0.029 0.000 0.818 76 L CB 2.085 44.159 42.059 0.026 0.000 1.325 76 L HN 0.629 nan 8.230 nan 0.000 0.418 77 E N 0.116 120.335 120.200 0.032 0.000 2.393 77 E HA 0.856 5.226 4.350 0.033 0.000 0.273 77 E C -0.779 175.840 176.600 0.032 0.000 0.918 77 E CA -0.990 55.432 56.400 0.037 0.000 0.773 77 E CB 2.749 32.469 29.700 0.034 0.000 1.275 77 E HN 0.739 nan 8.360 nan 0.000 0.451 78 G N -0.201 108.621 108.800 0.037 0.000 2.600 78 G HA2 0.534 4.514 3.960 0.033 0.000 0.293 78 G HA3 0.534 4.514 3.960 0.033 0.000 0.293 78 G C -1.671 173.250 174.900 0.036 0.000 1.408 78 G CA -0.481 44.637 45.100 0.030 0.000 0.782 78 G HN 0.285 nan 8.290 nan 0.000 0.482 79 V N 0.818 120.750 119.914 0.029 0.000 2.577 79 V HA 0.424 4.564 4.120 0.033 0.000 0.303 79 V C 0.040 176.148 176.094 0.025 0.000 1.042 79 V CA -1.003 61.315 62.300 0.030 0.000 0.872 79 V CB 1.657 33.495 31.823 0.024 0.000 0.998 79 V HN 0.740 nan 8.190 nan 0.000 0.423 80 K N 2.164 122.580 120.400 0.027 0.000 2.149 80 K HA 0.470 4.810 4.320 0.033 0.000 0.245 80 K C 1.439 178.049 176.600 0.017 0.000 1.024 80 K CA 0.216 56.515 56.287 0.020 0.000 0.899 80 K CB 0.798 33.310 32.500 0.020 0.000 1.038 80 K HN 0.775 nan 8.250 nan 0.000 0.496 81 A N 1.601 124.429 122.820 0.013 0.000 1.978 81 A HA -0.186 4.154 4.320 0.033 0.000 0.220 81 A C 1.333 178.924 177.584 0.012 0.000 1.170 81 A CA 2.170 54.214 52.037 0.011 0.000 0.636 81 A CB -0.559 18.447 19.000 0.009 0.000 0.810 81 A HN 0.866 nan 8.150 nan 0.000 0.448 82 D N -2.248 118.161 120.400 0.013 0.000 2.328 82 D HA 0.378 5.038 4.640 0.033 0.000 0.226 82 D C 0.786 177.097 176.300 0.018 0.000 1.066 82 D CA 0.832 54.841 54.000 0.014 0.000 0.861 82 D CB -0.185 40.623 40.800 0.013 0.000 0.912 82 D HN 1.032 nan 8.370 nan 0.000 0.521 83 A N -0.992 121.841 122.820 0.020 0.000 3.384 83 A HA -0.195 4.145 4.320 0.033 0.000 0.260 83 A C 0.937 178.542 177.584 0.036 0.000 1.168 83 A CA 0.692 52.744 52.037 0.024 0.000 1.253 83 A CB -2.425 16.587 19.000 0.020 0.000 1.122 83 A HN 0.310 nan 8.150 nan 0.000 0.934 84 S N 0.890 116.614 115.700 0.040 0.000 2.560 84 S HA 0.352 4.842 4.470 0.033 0.000 0.284 84 S C 0.331 174.975 174.600 0.074 0.000 1.327 84 S CA 0.237 58.473 58.200 0.060 0.000 1.055 84 S CB 0.645 63.873 63.200 0.047 0.000 0.868 84 S HN 0.506 nan 8.310 nan 0.000 0.506 85 K N 1.761 122.233 120.400 0.120 0.000 2.201 85 K HA 0.519 4.859 4.320 0.033 0.000 0.278 85 K C -1.036 175.672 176.600 0.179 0.000 1.027 85 K CA -0.534 55.834 56.287 0.135 0.000 0.909 85 K CB 1.205 33.784 32.500 0.131 0.000 1.062 85 K HN 0.283 nan 8.250 nan 0.000 0.465 86 V N 3.173 123.161 119.914 0.123 0.000 2.540 86 V HA 0.377 4.517 4.120 0.033 0.000 0.302 86 V C -0.559 175.598 176.094 0.105 0.000 1.035 86 V CA -0.860 61.500 62.300 0.100 0.000 0.873 86 V CB 1.680 33.533 31.823 0.050 0.000 0.992 86 V HN 0.684 nan 8.190 nan 0.000 0.428 87 K N 3.919 124.389 120.400 0.116 0.000 2.471 87 K HA 0.661 5.001 4.320 0.033 0.000 0.252 87 K C -1.885 174.754 176.600 0.065 0.000 0.938 87 K CA -0.764 55.584 56.287 0.102 0.000 0.796 87 K CB 2.033 34.624 32.500 0.152 0.000 1.161 87 K HN 0.544 nan 8.250 nan 0.000 0.425 88 L N 3.565 124.816 121.223 0.046 0.000 2.287 88 L HA 0.470 4.830 4.340 0.033 0.000 0.287 88 L C -1.202 175.686 176.870 0.031 0.000 1.022 88 L CA 0.317 55.175 54.840 0.030 0.000 0.814 88 L CB 1.688 43.760 42.059 0.022 0.000 1.217 88 L HN 0.596 nan 8.230 nan 0.000 0.420 89 T N 6.688 121.259 114.554 0.028 0.000 2.770 89 T HA 0.584 4.954 4.350 0.033 0.000 0.283 89 T C -0.130 174.580 174.700 0.016 0.000 0.988 89 T CA -0.080 62.035 62.100 0.025 0.000 0.957 89 T CB 0.644 69.530 68.868 0.031 0.000 0.930 89 T HN 0.414 nan 8.240 nan 0.000 0.443 90 I N 3.281 123.859 120.570 0.012 0.000 2.339 90 I HA 0.295 4.485 4.170 0.033 0.000 0.290 90 I C 0.989 177.108 176.117 0.004 0.000 0.994 90 I CA -0.701 60.603 61.300 0.006 0.000 1.191 90 I CB 1.534 39.535 38.000 0.003 0.000 1.343 90 I HN 0.657 nan 8.210 nan 0.000 0.458 91 S N 2.849 118.551 115.700 0.003 0.000 2.584 91 S HA 0.073 4.563 4.470 0.033 0.000 0.270 91 S C 0.664 175.262 174.600 -0.003 0.000 1.346 91 S CA -0.489 57.712 58.200 0.002 0.000 1.018 91 S CB 0.999 64.200 63.200 0.002 0.000 0.899 91 S HN 0.581 nan 8.310 nan 0.000 0.542 92 D N 0.991 121.390 120.400 -0.003 0.000 2.182 92 D HA -0.087 4.573 4.640 0.033 0.000 0.201 92 D C 1.259 177.552 176.300 -0.012 0.000 0.986 92 D CA 1.673 55.668 54.000 -0.007 0.000 0.847 92 D CB -0.270 40.528 40.800 -0.004 0.000 0.942 92 D HN 0.865 nan 8.370 nan 0.000 0.467 93 D N -0.179 120.216 120.400 -0.009 0.000 2.340 93 D HA -0.038 4.622 4.640 0.033 0.000 0.217 93 D C 1.054 177.347 176.300 -0.011 0.000 1.081 93 D CA -0.077 53.916 54.000 -0.011 0.000 0.842 93 D CB -0.305 40.490 40.800 -0.007 0.000 0.934 93 D HN 0.227 nan 8.370 nan 0.000 0.511 94 L N -1.179 120.038 121.223 -0.011 0.000 4.696 94 L HA -0.197 4.163 4.340 0.033 0.000 0.425 94 L C 1.601 178.467 176.870 -0.007 0.000 1.115 94 L CA 0.495 55.328 54.840 -0.010 0.000 0.996 94 L CB -1.890 40.161 42.059 -0.015 0.000 2.077 94 L HN 0.323 nan 8.230 nan 0.000 0.792 95 G N -0.610 108.187 108.800 -0.004 0.000 2.623 95 G HA2 0.034 4.014 3.960 0.033 0.000 0.214 95 G HA3 0.034 4.014 3.960 0.033 0.000 0.214 95 G C 0.490 175.389 174.900 -0.001 0.000 1.138 95 G CA 0.956 46.055 45.100 -0.002 0.000 0.794 95 G HN 0.430 nan 8.290 nan 0.000 0.535 96 Q N 0.006 119.806 119.800 -0.000 0.000 2.340 96 Q HA 0.470 4.830 4.340 0.033 0.000 0.276 96 Q C -1.423 174.578 176.000 0.002 0.000 1.048 96 Q CA -0.662 55.142 55.803 0.001 0.000 0.832 96 Q CB 2.015 30.755 28.738 0.003 0.000 1.373 96 Q HN 0.145 nan 8.270 nan 0.000 0.409 97 T N -0.436 114.118 114.554 0.002 0.000 2.887 97 T HA 0.717 5.087 4.350 0.033 0.000 0.288 97 T C -0.607 174.095 174.700 0.002 0.000 1.021 97 T CA -0.577 61.525 62.100 0.003 0.000 1.000 97 T CB 1.876 70.745 68.868 0.001 0.000 1.034 97 T HN 0.402 nan 8.240 nan 0.000 0.467 98 T N 3.029 117.586 114.554 0.005 0.000 2.840 98 T HA 0.549 4.919 4.350 0.033 0.000 0.287 98 T C -1.205 173.497 174.700 0.002 0.000 0.991 98 T CA -0.593 61.508 62.100 0.003 0.000 0.964 98 T CB 1.101 69.975 68.868 0.010 0.000 0.954 98 T HN 0.650 nan 8.240 nan 0.000 0.438 99 L N 3.870 125.086 121.223 -0.012 0.000 2.316 99 L HA 0.550 4.911 4.340 0.033 0.000 0.280 99 L C -0.462 176.376 176.870 -0.053 0.000 1.006 99 L CA -0.234 54.596 54.840 -0.017 0.000 0.836 99 L CB 0.911 42.959 42.059 -0.018 0.000 1.221 99 L HN 0.573 nan 8.230 nan 0.000 0.418 100 E N 3.717 123.881 120.200 -0.059 0.000 2.179 100 E HA 0.624 4.994 4.350 0.033 0.000 0.275 100 E C -1.280 175.198 176.600 -0.203 0.000 0.945 100 E CA -0.825 55.459 56.400 -0.192 0.000 0.792 100 E CB 2.517 32.117 29.700 -0.167 0.000 1.125 100 E HN 0.369 nan 8.360 nan 0.000 0.397 101 V N 3.941 123.650 119.914 -0.342 0.000 2.487 101 V HA 0.460 4.600 4.120 0.033 0.000 0.298 101 V C -0.897 174.960 176.094 -0.395 0.000 1.028 101 V CA -0.713 61.457 62.300 -0.217 0.000 0.860 101 V CB 0.594 32.352 31.823 -0.109 0.000 0.991 101 V HN 0.539 nan 8.190 nan 0.000 0.427 102 F N 2.403 122.355 119.950 0.003 0.000 2.598 102 F HA 0.623 5.172 4.527 0.037 0.000 0.327 102 F C 0.681 176.483 175.800 0.002 0.000 1.057 102 F CA -1.141 56.861 58.000 0.002 0.000 0.957 102 F CB 1.326 40.327 39.000 0.002 0.000 1.278 102 F HN 0.246 nan 8.300 nan 0.000 0.484 103 K N 0.039 120.567 120.400 0.212 0.000 2.188 103 K HA 0.062 4.402 4.320 0.033 0.000 0.246 103 K C 1.260 177.926 176.600 0.110 0.000 1.026 103 K CA 0.564 56.923 56.287 0.121 0.000 0.871 103 K CB 0.277 32.829 32.500 0.087 0.000 1.042 103 K HN 0.755 nan 8.250 nan 0.000 0.509 104 S N -0.019 115.719 115.700 0.063 0.000 2.469 104 S HA -0.153 4.337 4.470 0.033 0.000 0.238 104 S C 1.032 175.643 174.600 0.018 0.000 0.998 104 S CA 1.422 59.646 58.200 0.040 0.000 0.957 104 S CB -0.361 62.855 63.200 0.026 0.000 0.764 104 S HN 0.604 nan 8.310 nan 0.000 0.514 105 D N 0.955 121.366 120.400 0.017 0.000 2.348 105 D HA 0.139 4.799 4.640 0.033 0.000 0.216 105 D C 1.555 177.814 176.300 -0.069 0.000 0.970 105 D CA 0.739 54.730 54.000 -0.015 0.000 0.889 105 D CB -1.197 39.600 40.800 -0.005 0.000 0.912 105 D HN 0.617 nan 8.370 nan 0.000 0.524 106 G N -0.261 108.490 108.800 -0.082 0.000 2.155 106 G HA2 -0.336 3.644 3.960 0.033 0.000 0.257 106 G HA3 -0.336 3.644 3.960 0.033 0.000 0.257 106 G C 0.939 175.456 174.900 -0.638 0.000 0.983 106 G CA 1.172 46.086 45.100 -0.309 0.000 0.676 106 G HN 0.866 nan 8.290 nan 0.000 0.528 107 S N -2.799 112.746 115.700 -0.259 0.000 2.692 107 S HA 0.271 4.761 4.470 0.033 0.000 0.269 107 S C 0.558 175.279 174.600 0.201 0.000 1.080 107 S CA 1.059 59.166 58.200 -0.154 0.000 1.058 107 S CB 0.531 63.669 63.200 -0.103 0.000 0.982 107 S HN 0.573 nan 8.310 nan 0.000 0.534 108 T N 4.445 119.128 114.554 0.214 0.000 2.738 108 T HA 0.469 4.839 4.350 0.033 0.000 0.294 108 T C -0.329 174.531 174.700 0.266 0.000 0.914 108 T CA -0.255 61.962 62.100 0.195 0.000 1.052 108 T CB 0.500 69.432 68.868 0.106 0.000 0.897 108 T HN 0.318 nan 8.240 nan 0.000 0.522 109 L N 5.266 126.603 121.223 0.191 0.000 2.485 109 L HA 0.127 4.487 4.340 0.033 0.000 0.275 109 L C 1.001 177.833 176.870 -0.063 0.000 1.207 109 L CA 0.678 55.489 54.840 -0.047 0.000 0.855 109 L CB 0.620 42.624 42.059 -0.092 0.000 1.114 109 L HN 0.482 nan 8.230 nan 0.000 0.485 110 V N 1.863 121.689 119.914 -0.147 0.000 2.743 110 V HA 0.287 4.427 4.120 0.033 0.000 0.237 110 V C 0.480 176.507 176.094 -0.111 0.000 1.113 110 V CA 1.034 63.280 62.300 -0.091 0.000 1.141 110 V CB 0.375 32.158 31.823 -0.065 0.000 0.873 110 V HN 0.927 nan 8.190 nan 0.000 0.486 111 S N -0.311 115.286 115.700 -0.171 0.000 2.570 111 S HA 0.685 5.175 4.470 0.033 0.000 0.270 111 S C -1.116 173.373 174.600 -0.184 0.000 1.149 111 S CA -0.775 57.343 58.200 -0.137 0.000 0.837 111 S CB 2.775 65.921 63.200 -0.090 0.000 1.124 111 S HN 0.283 nan 8.310 nan 0.000 0.465 112 K N 0.714 121.038 120.400 -0.127 0.000 2.581 112 K HA 0.474 4.814 4.320 0.033 0.000 0.249 112 K C -1.850 174.712 176.600 -0.063 0.000 0.966 112 K CA -0.417 55.802 56.287 -0.114 0.000 0.811 112 K CB 1.626 34.058 32.500 -0.113 0.000 1.223 112 K HN 0.758 nan 8.250 nan 0.000 0.438 113 K N 3.796 124.166 120.400 -0.050 0.000 2.413 113 K HA 0.382 4.722 4.320 0.033 0.000 0.257 113 K C -1.509 175.080 176.600 -0.019 0.000 0.946 113 K CA -0.728 55.542 56.287 -0.028 0.000 0.823 113 K CB 1.722 34.207 32.500 -0.025 0.000 1.109 113 K HN 0.294 nan 8.250 nan 0.000 0.427 114 V N 3.797 123.704 119.914 -0.011 0.000 2.357 114 V HA 0.336 4.476 4.120 0.033 0.000 0.284 114 V C -0.529 175.564 176.094 -0.002 0.000 1.018 114 V CA -0.634 61.663 62.300 -0.005 0.000 0.841 114 V CB 1.525 33.346 31.823 -0.002 0.000 0.991 114 V HN 0.821 nan 8.190 nan 0.000 0.437 115 T N 3.532 118.085 114.554 -0.002 0.000 2.779 115 T HA 0.454 4.824 4.350 0.033 0.000 0.280 115 T C 0.127 174.827 174.700 0.000 0.000 0.987 115 T CA -0.331 61.769 62.100 -0.001 0.000 0.966 115 T CB 1.553 70.420 68.868 -0.002 0.000 0.933 115 T HN 0.597 nan 8.240 nan 0.000 0.442 116 S N 1.602 117.303 115.700 0.002 0.000 2.672 116 S HA 0.308 4.798 4.470 0.033 0.000 0.276 116 S C 1.536 176.137 174.600 0.001 0.000 1.207 116 S CA -0.961 57.240 58.200 0.002 0.000 1.002 116 S CB 1.474 64.676 63.200 0.004 0.000 0.998 116 S HN 0.767 nan 8.310 nan 0.000 0.542 117 K N 0.951 121.351 120.400 0.000 0.000 2.152 117 K HA -0.175 4.165 4.320 0.033 0.000 0.206 117 K C 0.891 177.491 176.600 -0.000 0.000 1.048 117 K CA 1.775 58.062 56.287 -0.001 0.000 0.933 117 K CB -0.172 32.327 32.500 -0.001 0.000 0.721 117 K HN 0.680 nan 8.250 nan 0.000 0.447 118 D N -0.160 120.241 120.400 0.001 0.000 2.336 118 D HA -0.101 4.559 4.640 0.033 0.000 0.229 118 D C 0.224 176.524 176.300 -0.000 0.000 1.061 118 D CA 0.319 54.320 54.000 0.001 0.000 0.875 118 D CB 0.057 40.858 40.800 0.003 0.000 0.904 118 D HN 0.199 nan 8.370 nan 0.000 0.525 119 K N -0.437 119.963 120.400 -0.000 0.000 3.407 119 K HA -0.220 4.120 4.320 0.033 0.000 0.312 119 K C -0.319 176.280 176.600 -0.001 0.000 1.302 119 K CA 0.737 57.023 56.287 -0.002 0.000 0.931 119 K CB -1.710 30.788 32.500 -0.003 0.000 1.257 119 K HN 0.441 nan 8.250 nan 0.000 0.454 120 S N 0.280 115.980 115.700 0.001 0.000 2.568 120 S HA 0.418 4.908 4.470 0.033 0.000 0.282 120 S C 0.028 174.631 174.600 0.004 0.000 1.338 120 S CA 0.161 58.363 58.200 0.003 0.000 1.045 120 S CB 1.619 64.823 63.200 0.007 0.000 0.873 120 S HN 0.605 nan 8.310 nan 0.000 0.516 121 S N 0.763 116.466 115.700 0.006 0.000 2.588 121 S HA 0.704 5.194 4.470 0.033 0.000 0.269 121 S C -1.070 173.537 174.600 0.012 0.000 1.157 121 S CA -0.963 57.240 58.200 0.006 0.000 0.824 121 S CB 1.339 64.540 63.200 0.001 0.000 1.126 121 S HN 0.801 nan 8.310 nan 0.000 0.464 122 T N 1.249 115.809 114.554 0.010 0.000 2.861 122 T HA 0.667 5.037 4.350 0.033 0.000 0.287 122 T C -1.343 173.361 174.700 0.007 0.000 1.003 122 T CA -0.536 61.575 62.100 0.017 0.000 0.977 122 T CB 1.605 70.483 68.868 0.017 0.000 0.996 122 T HN 0.736 nan 8.240 nan 0.000 0.448 123 E N 2.066 122.273 120.200 0.012 0.000 2.241 123 E HA 0.311 4.681 4.350 0.033 0.000 0.263 123 E C -1.102 175.501 176.600 0.004 0.000 0.882 123 E CA -0.525 55.874 56.400 -0.001 0.000 0.769 123 E CB 1.200 30.898 29.700 -0.004 0.000 1.185 123 E HN 0.574 nan 8.360 nan 0.000 0.415 124 E N 3.566 123.758 120.200 -0.014 0.000 2.179 124 E HA 0.395 4.765 4.350 0.033 0.000 0.275 124 E C -0.864 175.719 176.600 -0.029 0.000 0.945 124 E CA -0.813 55.578 56.400 -0.015 0.000 0.792 124 E CB 2.037 31.720 29.700 -0.028 0.000 1.125 124 E HN 0.227 nan 8.360 nan 0.000 0.397 125 K N 1.281 121.670 120.400 -0.018 0.000 2.345 125 K HA 0.607 4.947 4.320 0.033 0.000 0.255 125 K C -0.941 175.647 176.600 -0.020 0.000 0.934 125 K CA -0.711 55.562 56.287 -0.024 0.000 0.801 125 K CB 2.218 34.710 32.500 -0.013 0.000 1.137 125 K HN 0.508 nan 8.250 nan 0.000 0.424 126 A N 2.292 125.095 122.820 -0.028 0.000 2.294 126 A HA 0.390 4.730 4.320 0.033 0.000 0.330 126 A C -0.056 177.523 177.584 -0.008 0.000 1.133 126 A CA -0.716 51.310 52.037 -0.018 0.000 0.836 126 A CB 0.466 19.452 19.000 -0.023 0.000 1.190 126 A HN 0.879 nan 8.150 nan 0.000 0.492 127 N N -0.173 118.526 118.700 -0.002 0.000 2.322 127 N HA 0.027 4.787 4.740 0.033 0.000 0.270 127 N C 0.585 176.098 175.510 0.006 0.000 1.286 127 N CA 0.299 53.350 53.050 0.002 0.000 0.948 127 N CB 0.161 38.651 38.487 0.004 0.000 1.164 127 N HN 0.758 nan 8.380 nan 0.000 0.551 128 E N -0.616 119.589 120.200 0.008 0.000 2.204 128 E HA -0.155 4.215 4.350 0.033 0.000 0.195 128 E C 0.654 177.264 176.600 0.016 0.000 0.990 128 E CA 0.985 57.392 56.400 0.011 0.000 0.821 128 E CB 0.011 29.717 29.700 0.010 0.000 0.750 128 E HN 0.551 nan 8.360 nan 0.000 0.477 129 K N -0.956 119.453 120.400 0.015 0.000 2.487 129 K HA 0.084 4.424 4.320 0.033 0.000 0.192 129 K C 0.927 177.542 176.600 0.025 0.000 1.027 129 K CA 0.459 56.757 56.287 0.018 0.000 1.054 129 K CB 0.534 33.042 32.500 0.014 0.000 0.824 129 K HN 0.270 nan 8.250 nan 0.000 0.510 130 G N 1.993 110.807 108.800 0.024 0.000 2.132 130 G HA2 -0.266 3.714 3.960 0.033 0.000 0.234 130 G HA3 -0.266 3.714 3.960 0.033 0.000 0.234 130 G C -0.543 174.369 174.900 0.020 0.000 0.989 130 G CA -0.164 44.955 45.100 0.031 0.000 0.676 130 G HN 0.384 nan 8.290 nan 0.000 0.522 131 E N -0.102 120.105 120.200 0.011 0.000 2.227 131 E HA 0.481 4.851 4.350 0.033 0.000 0.282 131 E C 0.410 177.008 176.600 -0.003 0.000 1.015 131 E CA -0.839 55.563 56.400 0.005 0.000 0.823 131 E CB 2.171 31.873 29.700 0.004 0.000 1.081 131 E HN 0.091 nan 8.360 nan 0.000 0.396 132 V N 2.964 122.873 119.914 -0.009 0.000 2.479 132 V HA -0.050 4.090 4.120 0.033 0.000 0.281 132 V C 0.976 177.064 176.094 -0.009 0.000 1.031 132 V CA 0.703 62.995 62.300 -0.014 0.000 1.038 132 V CB 1.113 32.923 31.823 -0.021 0.000 0.981 132 V HN 0.791 nan 8.190 nan 0.000 0.478 133 S N 3.278 118.977 115.700 -0.002 0.000 2.564 133 S HA 0.197 4.687 4.470 0.033 0.000 0.231 133 S C 0.528 175.142 174.600 0.024 0.000 1.067 133 S CA -0.069 58.135 58.200 0.007 0.000 0.908 133 S CB 0.320 63.524 63.200 0.007 0.000 0.809 133 S HN 0.796 nan 8.310 nan 0.000 0.491 134 E N 1.224 121.440 120.200 0.026 0.000 2.266 134 E HA 0.508 4.878 4.350 0.033 0.000 0.268 134 E C -1.249 175.387 176.600 0.060 0.000 0.879 134 E CA -0.566 55.864 56.400 0.050 0.000 0.762 134 E CB 2.109 31.828 29.700 0.030 0.000 1.199 134 E HN 0.243 nan 8.360 nan 0.000 0.422 135 K N 2.345 122.817 120.400 0.119 0.000 2.550 135 K HA 0.412 4.752 4.320 0.033 0.000 0.252 135 K C -1.479 175.224 176.600 0.173 0.000 0.943 135 K CA -0.564 55.805 56.287 0.136 0.000 0.806 135 K CB 1.236 33.819 32.500 0.137 0.000 1.289 135 K HN 0.340 nan 8.250 nan 0.000 0.435 136 I N 5.681 126.309 120.570 0.096 0.000 2.418 136 I HA 0.370 4.560 4.170 0.033 0.000 0.287 136 I C -0.172 175.982 176.117 0.062 0.000 1.008 136 I CA -0.743 60.590 61.300 0.055 0.000 1.104 136 I CB 1.413 39.420 38.000 0.011 0.000 1.264 136 I HN 0.598 nan 8.210 nan 0.000 0.438 137 I N 5.502 126.113 120.570 0.068 0.000 2.312 137 I HA 0.232 4.422 4.170 0.033 0.000 0.290 137 I C 0.111 176.238 176.117 0.017 0.000 1.008 137 I CA -0.147 61.189 61.300 0.059 0.000 1.226 137 I CB 1.339 39.400 38.000 0.102 0.000 1.371 137 I HN 0.482 nan 8.210 nan 0.000 0.468 138 T N 6.577 121.137 114.554 0.010 0.000 2.743 138 T HA 0.390 4.760 4.350 0.033 0.000 0.292 138 T C 0.304 175.004 174.700 0.001 0.000 0.972 138 T CA -0.665 61.433 62.100 -0.003 0.000 0.967 138 T CB 0.585 69.448 68.868 -0.007 0.000 0.926 138 T HN 0.450 nan 8.240 nan 0.000 0.459 139 R N 1.523 122.022 120.500 -0.003 0.000 2.707 139 R HA 0.431 4.791 4.340 0.033 0.000 0.270 139 R C 1.637 177.936 176.300 -0.001 0.000 1.083 139 R CA -0.442 55.659 56.100 0.002 0.000 1.182 139 R CB 0.299 30.600 30.300 0.002 0.000 1.084 139 R HN 0.703 nan 8.270 nan 0.000 0.528 140 A N 1.497 124.319 122.820 0.003 0.000 2.024 140 A HA -0.200 4.140 4.320 0.033 0.000 0.220 140 A C 1.298 178.881 177.584 -0.003 0.000 1.164 140 A CA 1.987 54.025 52.037 0.001 0.000 0.643 140 A CB -0.497 18.505 19.000 0.004 0.000 0.806 140 A HN 0.854 nan 8.150 nan 0.000 0.451 141 D N -2.557 117.840 120.400 -0.004 0.000 2.349 141 D HA 0.289 4.949 4.640 0.033 0.000 0.224 141 D C 1.181 177.471 176.300 -0.018 0.000 1.029 141 D CA 1.006 55.001 54.000 -0.009 0.000 0.879 141 D CB -0.430 40.366 40.800 -0.006 0.000 0.906 141 D HN 0.737 nan 8.370 nan 0.000 0.528 142 G N 0.014 108.803 108.800 -0.019 0.000 2.241 142 G HA2 -0.287 3.693 3.960 0.033 0.000 0.244 142 G HA3 -0.287 3.693 3.960 0.033 0.000 0.244 142 G C 0.595 175.472 174.900 -0.039 0.000 0.998 142 G CA 0.418 45.502 45.100 -0.027 0.000 0.621 142 G HN 0.812 nan 8.290 nan 0.000 0.519 143 T N -0.652 113.876 114.554 -0.043 0.000 2.856 143 T HA 0.639 5.009 4.350 0.033 0.000 0.306 143 T C 0.275 174.946 174.700 -0.049 0.000 1.062 143 T CA 0.183 62.247 62.100 -0.060 0.000 1.083 143 T CB 1.473 70.303 68.868 -0.065 0.000 0.984 143 T HN 0.648 nan 8.240 nan 0.000 0.542 144 R N 0.921 121.382 120.500 -0.065 0.000 2.771 144 R HA 0.585 4.945 4.340 0.033 0.000 0.274 144 R C -1.138 175.107 176.300 -0.092 0.000 0.987 144 R CA -0.954 55.108 56.100 -0.063 0.000 0.908 144 R CB 1.959 32.219 30.300 -0.065 0.000 1.213 144 R HN 0.544 nan 8.270 nan 0.000 0.468 145 L N 2.029 123.189 121.223 -0.104 0.000 2.333 145 L HA 0.440 4.800 4.340 0.033 0.000 0.280 145 L C -0.407 176.260 176.870 -0.339 0.000 1.004 145 L CA -0.413 54.290 54.840 -0.229 0.000 0.820 145 L CB 1.792 43.753 42.059 -0.164 0.000 1.247 145 L HN 0.498 nan 8.230 nan 0.000 0.416 146 E N 3.174 123.088 120.200 -0.476 0.000 2.210 146 E HA 0.473 4.843 4.350 0.033 0.000 0.266 146 E C -1.724 174.549 176.600 -0.544 0.000 0.883 146 E CA -0.739 55.446 56.400 -0.360 0.000 0.761 146 E CB 2.341 31.936 29.700 -0.175 0.000 1.156 146 E HN 0.296 nan 8.360 nan 0.000 0.412 147 Y N 0.446 120.740 120.300 -0.011 0.000 2.446 147 Y HA 0.508 5.057 4.550 -0.001 0.000 0.345 147 Y C 0.341 176.235 175.900 -0.010 0.000 0.984 147 Y CA -0.688 57.406 58.100 -0.010 0.000 1.058 147 Y CB 2.534 40.987 38.460 -0.011 0.000 1.220 147 Y HN 0.363 nan 8.280 nan 0.000 0.455 148 T N 0.403 115.040 114.554 0.139 0.000 2.900 148 T HA 0.515 4.885 4.350 0.033 0.000 0.303 148 T C 0.254 174.992 174.700 0.064 0.000 1.142 148 T CA -0.087 62.057 62.100 0.075 0.000 1.007 148 T CB 1.006 69.895 68.868 0.035 0.000 1.156 148 T HN 1.210 nan 8.240 nan 0.000 0.490 149 G N 3.130 111.955 108.800 0.042 0.000 2.273 149 G HA2 -0.196 3.784 3.960 0.033 0.000 0.280 149 G HA3 -0.196 3.784 3.960 0.033 0.000 0.280 149 G C 0.151 175.068 174.900 0.027 0.000 1.047 149 G CA 0.356 45.473 45.100 0.029 0.000 0.869 149 G HN 0.891 nan 8.290 nan 0.000 0.502 150 I N 0.208 120.793 120.570 0.026 0.000 2.618 150 I HA 0.178 4.368 4.170 0.033 0.000 0.284 150 I C 0.819 176.935 176.117 -0.001 0.000 1.146 150 I CA 0.132 61.437 61.300 0.007 0.000 1.425 150 I CB 0.528 38.520 38.000 -0.012 0.000 1.383 150 I HN -0.038 nan 8.210 nan 0.000 0.562 151 K N 3.572 123.969 120.400 -0.006 0.000 2.245 151 K HA 0.310 4.650 4.320 0.033 0.000 0.234 151 K C 1.035 177.627 176.600 -0.012 0.000 1.021 151 K CA -0.499 55.785 56.287 -0.006 0.000 0.898 151 K CB 1.286 33.784 32.500 -0.003 0.000 1.163 151 K HN 0.623 nan 8.250 nan 0.000 0.459 152 S N -0.257 115.437 115.700 -0.009 0.000 2.474 152 S HA -0.146 4.344 4.470 0.033 0.000 0.235 152 S C 0.933 175.525 174.600 -0.014 0.000 0.997 152 S CA 1.363 59.557 58.200 -0.011 0.000 0.949 152 S CB -0.286 62.911 63.200 -0.006 0.000 0.766 152 S HN 0.649 nan 8.310 nan 0.000 0.517 153 D N 0.525 120.917 120.400 -0.013 0.000 2.340 153 D HA 0.199 4.859 4.640 0.033 0.000 0.220 153 D C 1.395 177.681 176.300 -0.023 0.000 1.039 153 D CA 0.623 54.614 54.000 -0.015 0.000 0.866 153 D CB -0.619 40.175 40.800 -0.011 0.000 0.913 153 D HN 0.578 nan 8.370 nan 0.000 0.523 154 G N 0.358 109.140 108.800 -0.029 0.000 2.176 154 G HA2 -0.278 3.702 3.960 0.033 0.000 0.253 154 G HA3 -0.278 3.702 3.960 0.033 0.000 0.253 154 G C 0.364 175.237 174.900 -0.045 0.000 0.979 154 G CA 0.456 45.529 45.100 -0.045 0.000 0.641 154 G HN 0.804 nan 8.290 nan 0.000 0.530 155 S N -0.479 115.206 115.700 -0.025 0.000 2.652 155 S HA 0.911 5.402 4.470 0.033 0.000 0.270 155 S C 0.506 175.106 174.600 0.001 0.000 1.243 155 S CA 0.602 58.795 58.200 -0.011 0.000 0.999 155 S CB 2.538 65.736 63.200 -0.003 0.000 0.973 155 S HN 2.074 nan 8.310 nan 0.000 0.544 156 G N 0.534 109.350 108.800 0.025 0.000 2.342 156 G HA2 0.463 4.444 3.960 0.033 0.000 0.297 156 G HA3 0.463 4.444 3.960 0.033 0.000 0.297 156 G C -1.989 172.957 174.900 0.078 0.000 1.313 156 G CA -0.960 44.171 45.100 0.052 0.000 0.830 156 G HN 0.599 nan 8.290 nan 0.000 0.506 157 K N -0.157 120.295 120.400 0.087 0.000 2.123 157 K HA 0.855 5.196 4.320 0.033 0.000 0.259 157 K C -0.174 176.481 176.600 0.092 0.000 0.960 157 K CA -0.377 55.952 56.287 0.070 0.000 0.872 157 K CB 1.775 34.296 32.500 0.036 0.000 1.079 157 K HN 1.031 nan 8.250 nan 0.000 0.440 158 A N 1.777 124.616 122.820 0.032 0.000 2.454 158 A HA 0.670 5.010 4.320 0.033 0.000 0.302 158 A C -1.103 176.408 177.584 -0.121 0.000 1.079 158 A CA -0.677 51.306 52.037 -0.091 0.000 0.731 158 A CB 1.576 20.561 19.000 -0.024 0.000 1.299 158 A HN 0.585 nan 8.150 nan 0.000 0.413 159 K N 1.274 121.549 120.400 -0.208 0.000 2.513 159 K HA 0.418 4.758 4.320 0.033 0.000 0.251 159 K C -1.398 175.099 176.600 -0.171 0.000 0.939 159 K CA -0.229 55.976 56.287 -0.137 0.000 0.793 159 K CB 1.910 34.346 32.500 -0.107 0.000 1.241 159 K HN 0.816 nan 8.250 nan 0.000 0.431 160 E N 3.279 123.416 120.200 -0.105 0.000 2.151 160 E HA 0.289 4.659 4.350 0.033 0.000 0.275 160 E C -1.317 175.228 176.600 -0.091 0.000 0.936 160 E CA -0.846 55.496 56.400 -0.098 0.000 0.777 160 E CB 1.688 31.356 29.700 -0.053 0.000 1.108 160 E HN 0.272 nan 8.360 nan 0.000 0.401 161 V N 6.410 126.257 119.914 -0.112 0.000 2.311 161 V HA 0.247 4.387 4.120 0.033 0.000 0.275 161 V C -0.134 175.856 176.094 -0.174 0.000 1.022 161 V CA -0.649 61.576 62.300 -0.126 0.000 0.830 161 V CB 0.551 32.315 31.823 -0.098 0.000 1.012 161 V HN 0.611 nan 8.190 nan 0.000 0.452 162 L N 3.191 124.233 121.223 -0.301 0.000 2.335 162 L HA 0.549 4.909 4.340 0.033 0.000 0.268 162 L C 0.413 177.053 176.870 -0.382 0.000 1.016 162 L CA -0.852 53.731 54.840 -0.427 0.000 0.805 162 L CB 1.144 42.688 42.059 -0.858 0.000 1.311 162 L HN 0.539 nan 8.230 nan 0.000 0.456 163 K N 0.156 120.367 120.400 -0.314 0.000 2.336 163 K HA 0.354 4.694 4.320 0.033 0.000 0.290 163 K C 0.689 177.184 176.600 -0.174 0.000 1.067 163 K CA 0.888 57.066 56.287 -0.182 0.000 0.962 163 K CB -0.206 32.238 32.500 -0.093 0.000 1.008 163 K HN 0.808 nan 8.250 nan 0.000 0.467 164 G N 3.263 112.006 108.800 -0.095 0.000 2.213 164 G HA2 -0.261 3.719 3.960 0.033 0.000 0.226 164 G HA3 -0.261 3.719 3.960 0.033 0.000 0.226 164 G C -0.775 174.232 174.900 0.179 0.000 0.992 164 G CA 0.401 45.538 45.100 0.062 0.000 0.632 164 G HN 0.750 nan 8.290 nan 0.000 0.511 165 Y N -2.366 117.929 120.300 -0.007 0.000 2.677 165 Y HA 0.725 5.299 4.550 0.041 0.000 0.334 165 Y C -0.781 175.114 175.900 -0.008 0.000 1.196 165 Y CA -1.647 56.450 58.100 -0.006 0.000 1.059 165 Y CB 0.961 39.419 38.460 -0.003 0.000 1.315 165 Y HN 0.447 nan 8.280 nan 0.000 0.455 166 V N 3.087 123.090 119.914 0.148 0.000 2.604 166 V HA 0.563 4.703 4.120 0.033 0.000 0.305 166 V C -0.486 175.689 176.094 0.135 0.000 1.043 166 V CA -0.843 61.494 62.300 0.063 0.000 0.888 166 V CB 1.735 33.571 31.823 0.021 0.000 0.995 166 V HN 0.730 nan 8.190 nan 0.000 0.429 167 L N 3.775 125.056 121.223 0.096 0.000 2.334 167 L HA 0.691 5.051 4.340 0.033 0.000 0.276 167 L C -0.296 176.590 176.870 0.026 0.000 1.014 167 L CA -0.650 54.243 54.840 0.089 0.000 0.815 167 L CB 1.889 44.017 42.059 0.116 0.000 1.268 167 L HN 0.520 nan 8.230 nan 0.000 0.428 168 E N 1.361 121.573 120.200 0.020 0.000 2.207 168 E HA 0.780 5.150 4.350 0.033 0.000 0.270 168 E C -0.147 176.453 176.600 -0.000 0.000 0.927 168 E CA -0.384 56.016 56.400 0.000 0.000 0.799 168 E CB 2.718 32.420 29.700 0.004 0.000 1.172 168 E HN 0.806 nan 8.360 nan 0.000 0.404 169 G N 0.521 109.317 108.800 -0.006 0.000 2.474 169 G HA2 0.444 4.424 3.960 0.033 0.000 0.234 169 G HA3 0.444 4.424 3.960 0.033 0.000 0.234 169 G C -0.986 173.923 174.900 0.016 0.000 1.204 169 G CA 0.032 45.134 45.100 0.003 0.000 0.939 169 G HN 0.573 nan 8.290 nan 0.000 0.491 170 T N -2.192 112.381 114.554 0.030 0.000 2.883 170 T HA 0.710 5.080 4.350 0.033 0.000 0.296 170 T C -1.466 173.286 174.700 0.087 0.000 1.117 170 T CA -0.614 61.516 62.100 0.051 0.000 1.006 170 T CB 2.053 70.938 68.868 0.029 0.000 1.191 170 T HN 1.327 nan 8.240 nan 0.000 0.508 171 L N 1.829 123.113 121.223 0.102 0.000 2.346 171 L HA 0.862 5.222 4.340 0.033 0.000 0.274 171 L C 0.016 176.898 176.870 0.021 0.000 1.007 171 L CA 0.114 55.008 54.840 0.090 0.000 0.818 171 L CB 2.017 44.140 42.059 0.106 0.000 1.284 171 L HN 1.253 nan 8.230 nan 0.000 0.424 172 T N 0.881 115.431 114.554 -0.006 0.000 2.831 172 T HA 0.686 5.056 4.350 0.033 0.000 0.287 172 T C 0.848 175.522 174.700 -0.043 0.000 1.070 172 T CA -0.207 61.880 62.100 -0.022 0.000 1.010 172 T CB 1.191 70.050 68.868 -0.015 0.000 1.264 172 T HN 0.727 nan 8.240 nan 0.000 0.532 173 A N -0.299 122.497 122.820 -0.041 0.000 2.019 173 A HA -0.021 4.319 4.320 0.033 0.000 0.219 173 A C 2.132 179.691 177.584 -0.043 0.000 1.164 173 A CA 1.914 53.922 52.037 -0.047 0.000 0.644 173 A CB -1.025 17.953 19.000 -0.036 0.000 0.805 173 A HN 0.972 nan 8.150 nan 0.000 0.449 174 E N -0.062 120.118 120.200 -0.033 0.000 2.060 174 E HA -0.058 4.312 4.350 0.033 0.000 0.189 174 E C 0.418 177.001 176.600 -0.028 0.000 0.974 174 E CA 1.167 57.551 56.400 -0.027 0.000 0.808 174 E CB 0.007 29.694 29.700 -0.022 0.000 0.768 174 E HN 0.717 nan 8.360 nan 0.000 0.453 175 K N -1.169 119.216 120.400 -0.026 0.000 2.615 175 K HA 0.304 4.644 4.320 0.033 0.000 0.291 175 K C -1.431 175.172 176.600 0.005 0.000 1.017 175 K CA -0.827 55.450 56.287 -0.017 0.000 0.882 175 K CB 1.545 34.029 32.500 -0.026 0.000 1.522 175 K HN -0.229 nan 8.250 nan 0.000 0.412 176 T N 1.455 116.031 114.554 0.035 0.000 2.837 176 T HA 0.419 4.789 4.350 0.033 0.000 0.285 176 T C -0.890 173.825 174.700 0.026 0.000 0.984 176 T CA -0.307 61.845 62.100 0.088 0.000 1.049 176 T CB 1.271 70.252 68.868 0.188 0.000 0.947 176 T HN 0.502 nan 8.240 nan 0.000 0.472 177 T N 4.899 119.464 114.554 0.019 0.000 2.864 177 T HA 0.411 4.781 4.350 0.033 0.000 0.299 177 T C -0.656 174.037 174.700 -0.011 0.000 1.011 177 T CA -0.779 61.310 62.100 -0.019 0.000 0.975 177 T CB 0.549 69.401 68.868 -0.028 0.000 0.962 177 T HN 0.171 nan 8.240 nan 0.000 0.448 178 L N 4.233 125.443 121.223 -0.022 0.000 2.325 178 L HA 0.731 5.091 4.340 0.033 0.000 0.279 178 L C 0.300 177.163 176.870 -0.011 0.000 1.054 178 L CA -0.853 53.982 54.840 -0.008 0.000 0.804 178 L CB 1.034 43.096 42.059 0.006 0.000 1.200 178 L HN 0.537 nan 8.230 nan 0.000 0.436 179 V N 1.000 120.914 119.914 0.000 0.000 2.656 179 V HA 0.782 4.922 4.120 0.033 0.000 0.307 179 V C -0.469 175.631 176.094 0.010 0.000 1.051 179 V CA -0.697 61.602 62.300 -0.002 0.000 0.893 179 V CB 2.072 33.891 31.823 -0.007 0.000 0.999 179 V HN 0.354 nan 8.190 nan 0.000 0.426 180 V N 4.485 124.405 119.914 0.010 0.000 2.407 180 V HA 0.538 4.678 4.120 0.033 0.000 0.291 180 V C -0.014 176.082 176.094 0.005 0.000 1.018 180 V CA -0.586 61.720 62.300 0.010 0.000 0.842 180 V CB 1.517 33.348 31.823 0.013 0.000 0.996 180 V HN 0.985 nan 8.190 nan 0.000 0.426 181 K N 3.307 123.708 120.400 0.002 0.000 2.182 181 K HA 0.726 5.066 4.320 0.033 0.000 0.262 181 K C -0.776 175.824 176.600 -0.000 0.000 0.957 181 K CA -0.691 55.596 56.287 0.001 0.000 0.842 181 K CB 2.169 34.669 32.500 0.000 0.000 1.099 181 K HN 0.676 nan 8.250 nan 0.000 0.438 182 E N 1.822 122.022 120.200 0.000 0.000 2.317 182 E HA 0.348 4.718 4.350 0.033 0.000 0.270 182 E C 0.089 176.689 176.600 0.001 0.000 0.899 182 E CA 0.173 56.572 56.400 -0.001 0.000 0.814 182 E CB 0.934 30.633 29.700 -0.002 0.000 1.296 182 E HN 0.686 nan 8.360 nan 0.000 0.404 183 G N 3.350 112.150 108.800 0.000 0.000 2.591 183 G HA2 -0.396 3.584 3.960 0.033 0.000 0.298 183 G HA3 -0.396 3.584 3.960 0.033 0.000 0.298 183 G C 0.925 175.826 174.900 0.001 0.000 1.195 183 G CA 0.870 45.971 45.100 0.001 0.000 0.989 183 G HN 1.136 nan 8.290 nan 0.000 0.551 184 T N -1.325 113.230 114.554 0.002 0.000 3.107 184 T HA 0.505 4.875 4.350 0.033 0.000 0.249 184 T C 0.782 175.483 174.700 0.003 0.000 1.096 184 T CA 0.816 62.917 62.100 0.002 0.000 1.012 184 T CB 0.275 69.145 68.868 0.002 0.000 0.977 184 T HN 0.894 nan 8.240 nan 0.000 0.527 185 V N 2.176 122.092 119.914 0.004 0.000 2.509 185 V HA 0.459 4.599 4.120 0.033 0.000 0.284 185 V C 0.112 176.209 176.094 0.005 0.000 1.047 185 V CA -0.471 61.833 62.300 0.006 0.000 0.952 185 V CB 1.420 33.249 31.823 0.011 0.000 0.988 185 V HN 0.373 nan 8.190 nan 0.000 0.469 186 T N 5.921 120.476 114.554 0.003 0.000 2.809 186 T HA 0.495 4.865 4.350 0.033 0.000 0.284 186 T C -0.693 174.006 174.700 -0.002 0.000 0.992 186 T CA -0.283 61.817 62.100 -0.001 0.000 0.957 186 T CB 1.229 70.093 68.868 -0.006 0.000 0.942 186 T HN 0.419 nan 8.240 nan 0.000 0.439 187 L N 3.544 124.768 121.223 0.002 0.000 2.275 187 L HA 0.660 5.020 4.340 0.033 0.000 0.288 187 L C -0.386 176.468 176.870 -0.027 0.000 1.046 187 L CA 0.218 55.058 54.840 0.000 0.000 0.805 187 L CB 1.137 43.218 42.059 0.037 0.000 1.193 187 L HN 0.538 nan 8.230 nan 0.000 0.426 188 S N 4.802 120.458 115.700 -0.072 0.000 2.552 188 S HA 0.434 4.924 4.470 0.033 0.000 0.314 188 S C -0.711 173.776 174.600 -0.188 0.000 1.099 188 S CA -0.716 57.424 58.200 -0.100 0.000 1.070 188 S CB 1.160 64.304 63.200 -0.093 0.000 0.998 188 S HN 0.540 nan 8.310 nan 0.000 0.474 189 K N 3.537 123.836 120.400 -0.168 0.000 2.281 189 K HA 0.265 4.605 4.320 0.033 0.000 0.272 189 K C -0.918 175.566 176.600 -0.194 0.000 1.048 189 K CA -0.519 55.617 56.287 -0.253 0.000 0.898 189 K CB 0.268 32.677 32.500 -0.152 0.000 1.128 189 K HN 0.494 nan 8.250 nan 0.000 0.460 190 N N 4.885 123.432 118.700 -0.254 0.000 2.456 190 N HA 0.354 5.114 4.740 0.033 0.000 0.288 190 N C -0.637 174.787 175.510 -0.142 0.000 1.059 190 N CA -0.261 52.687 53.050 -0.171 0.000 0.946 190 N CB 1.379 39.755 38.487 -0.185 0.000 1.150 190 N HN 0.503 nan 8.380 nan 0.000 0.479 191 I N 1.005 121.536 120.570 -0.065 0.000 2.447 191 I HA 0.145 4.335 4.170 0.033 0.000 0.287 191 I C 0.789 176.901 176.117 -0.008 0.000 1.023 191 I CA -0.694 60.590 61.300 -0.027 0.000 1.083 191 I CB 1.641 39.649 38.000 0.013 0.000 1.245 191 I HN 0.441 nan 8.210 nan 0.000 0.434 192 S N 5.152 120.846 115.700 -0.011 0.000 2.617 192 S HA 0.257 4.747 4.470 0.033 0.000 0.259 192 S C 0.951 175.552 174.600 0.001 0.000 1.301 192 S CA -0.461 57.735 58.200 -0.007 0.000 0.984 192 S CB 1.008 64.207 63.200 -0.002 0.000 0.954 192 S HN 0.652 nan 8.310 nan 0.000 0.572 193 K N 0.673 121.068 120.400 -0.008 0.000 2.209 193 K HA -0.071 4.269 4.320 0.033 0.000 0.204 193 K C 2.153 178.753 176.600 -0.001 0.000 1.048 193 K CA 1.374 57.652 56.287 -0.014 0.000 0.940 193 K CB -0.403 32.083 32.500 -0.024 0.000 0.729 193 K HN 0.768 nan 8.250 nan 0.000 0.451 194 S N -0.470 115.234 115.700 0.007 0.000 2.603 194 S HA 0.108 4.598 4.470 0.033 0.000 0.220 194 S C 1.383 175.997 174.600 0.023 0.000 0.967 194 S CA 0.390 58.598 58.200 0.014 0.000 0.920 194 S CB 0.224 63.433 63.200 0.016 0.000 0.773 194 S HN 0.447 nan 8.310 nan 0.000 0.529 195 G N 0.793 109.608 108.800 0.026 0.000 2.175 195 G HA2 -0.278 3.702 3.960 0.033 0.000 0.244 195 G HA3 -0.278 3.702 3.960 0.033 0.000 0.244 195 G C -0.206 174.715 174.900 0.036 0.000 0.982 195 G CA 0.144 45.265 45.100 0.035 0.000 0.641 195 G HN 0.704 nan 8.290 nan 0.000 0.527 196 E N 0.595 120.814 120.200 0.033 0.000 2.324 196 E HA 0.418 4.788 4.350 0.033 0.000 0.271 196 E C 0.324 176.937 176.600 0.021 0.000 1.028 196 E CA -0.412 56.014 56.400 0.044 0.000 0.890 196 E CB 0.691 30.420 29.700 0.049 0.000 1.004 196 E HN 0.128 nan 8.360 nan 0.000 0.431 197 V N 4.626 124.562 119.914 0.036 0.000 2.465 197 V HA 0.271 4.411 4.120 0.033 0.000 0.279 197 V C 0.041 176.061 176.094 -0.123 0.000 1.045 197 V CA -0.219 62.052 62.300 -0.049 0.000 0.938 197 V CB 1.204 33.027 31.823 -0.000 0.000 0.986 197 V HN 0.779 nan 8.190 nan 0.000 0.467 198 S N 4.090 119.534 115.700 -0.427 0.000 2.599 198 S HA 0.900 5.390 4.470 0.033 0.000 0.287 198 S C -1.112 172.718 174.600 -1.283 0.000 1.105 198 S CA -0.762 56.825 58.200 -1.022 0.000 0.899 198 S CB 2.152 64.988 63.200 -0.607 0.000 1.100 198 S HN 0.401 nan 8.310 nan 0.000 0.482 199 V N 1.735 120.478 119.914 -1.951 0.000 2.789 199 V HA 0.738 4.878 4.120 0.033 0.000 0.311 199 V C -0.596 175.116 176.094 -0.637 0.000 1.073 199 V CA -0.716 60.894 62.300 -1.150 0.000 0.921 199 V CB 1.656 32.702 31.823 -1.296 0.000 1.009 199 V HN 1.126 nan 8.190 nan 0.000 0.426 200 E N 3.772 123.770 120.200 -0.337 0.000 2.416 200 E HA 0.835 5.205 4.350 0.033 0.000 0.273 200 E C -1.702 174.855 176.600 -0.072 0.000 0.935 200 E CA -0.991 55.324 56.400 -0.141 0.000 0.784 200 E CB 3.304 32.932 29.700 -0.121 0.000 1.301 200 E HN 0.524 nan 8.360 nan 0.000 0.454 201 L N 1.502 122.715 121.223 -0.016 0.000 2.431 201 L HA 0.606 4.966 4.340 0.033 0.000 0.266 201 L C -1.881 174.991 176.870 0.004 0.000 0.978 201 L CA -0.573 54.270 54.840 0.004 0.000 0.822 201 L CB 2.215 44.296 42.059 0.035 0.000 1.310 201 L HN 0.745 nan 8.230 nan 0.000 0.409 202 N N 1.747 120.447 118.700 0.000 0.000 2.229 202 N HA 0.496 5.256 4.740 0.033 0.000 0.298 202 N C -2.114 173.398 175.510 0.004 0.000 1.114 202 N CA -0.450 52.601 53.050 0.001 0.000 0.776 202 N CB 2.146 40.630 38.487 -0.005 0.000 1.501 202 N HN 0.587 nan 8.380 nan 0.000 0.474 203 D N 0.115 120.517 120.400 0.005 0.000 2.757 203 D HA 0.257 4.917 4.640 0.033 0.000 0.249 203 D C 0.137 176.439 176.300 0.003 0.000 1.168 203 D CA -0.385 53.618 54.000 0.005 0.000 0.870 203 D CB 1.585 42.389 40.800 0.007 0.000 1.411 203 D HN 0.591 nan 8.370 nan 0.000 0.525 204 T N 0.107 114.662 114.554 0.002 0.000 3.107 204 T HA 0.054 4.424 4.350 0.033 0.000 0.249 204 T C 0.625 175.326 174.700 0.001 0.000 1.096 204 T CA -0.485 61.616 62.100 0.001 0.000 1.012 204 T CB -0.091 68.778 68.868 0.000 0.000 0.977 204 T HN 0.249 nan 8.240 nan 0.000 0.527 205 D N 2.960 123.361 120.400 0.002 0.000 2.581 205 D HA -0.053 4.607 4.640 0.033 0.000 0.238 205 D C 1.356 177.657 176.300 0.001 0.000 1.145 205 D CA 0.506 54.507 54.000 0.002 0.000 0.866 205 D CB 0.944 41.745 40.800 0.003 0.000 1.151 205 D HN 0.453 nan 8.370 nan 0.000 0.500 206 S N 1.687 117.387 115.700 0.001 0.000 2.522 206 S HA -0.054 4.436 4.470 0.033 0.000 0.227 206 S C 0.993 175.593 174.600 0.000 0.000 0.986 206 S CA -0.226 57.974 58.200 0.000 0.000 0.929 206 S CB 0.142 63.342 63.200 0.000 0.000 0.769 206 S HN 0.287 nan 8.310 nan 0.000 0.529 207 S N 0.972 116.672 115.700 0.001 0.000 2.411 207 S HA 0.655 5.145 4.470 0.033 0.000 0.294 207 S C 1.193 175.793 174.600 0.000 0.000 1.115 207 S CA -0.223 57.977 58.200 0.000 0.000 1.071 207 S CB 0.697 63.897 63.200 0.001 0.000 0.967 207 S HN 0.493 nan 8.310 nan 0.000 0.488 208 A N 5.234 128.054 122.820 -0.000 0.000 1.978 208 A HA 0.009 4.349 4.320 0.033 0.000 0.220 208 A C 2.295 179.878 177.584 -0.001 0.000 1.170 208 A CA 1.885 53.922 52.037 -0.001 0.000 0.636 208 A CB -1.070 17.930 19.000 -0.001 0.000 0.810 208 A HN 1.182 nan 8.150 nan 0.000 0.448 209 A N -0.756 122.064 122.820 -0.001 0.000 2.014 209 A HA 0.021 4.361 4.320 0.033 0.000 0.218 209 A C 2.118 179.702 177.584 -0.001 0.000 1.163 209 A CA 2.080 54.117 52.037 -0.002 0.000 0.652 209 A CB -0.726 18.273 19.000 -0.001 0.000 0.808 209 A HN 0.774 nan 8.150 nan 0.000 0.449 210 T N -3.290 111.264 114.554 0.000 0.000 3.044 210 T HA 0.243 4.613 4.350 0.033 0.000 0.260 210 T C 0.552 175.254 174.700 0.003 0.000 1.019 210 T CA -0.097 62.004 62.100 0.002 0.000 0.921 210 T CB -0.186 68.684 68.868 0.003 0.000 1.053 210 T HN 0.347 nan 8.240 nan 0.000 0.533 211 K N 2.040 122.441 120.400 0.002 0.000 2.412 211 K HA 0.222 4.562 4.320 0.033 0.000 0.281 211 K C -0.741 175.861 176.600 0.004 0.000 1.027 211 K CA -0.271 56.018 56.287 0.003 0.000 0.989 211 K CB 0.398 32.900 32.500 0.002 0.000 0.935 211 K HN -0.045 nan 8.250 nan 0.000 0.475 212 K N 2.163 122.568 120.400 0.008 0.000 2.143 212 K HA 0.231 4.571 4.320 0.033 0.000 0.272 212 K C -0.493 176.114 176.600 0.013 0.000 1.001 212 K CA -0.291 56.003 56.287 0.012 0.000 0.915 212 K CB 1.799 34.310 32.500 0.019 0.000 1.047 212 K HN 0.764 nan 8.250 nan 0.000 0.458 213 T N -1.457 113.105 114.554 0.014 0.000 2.887 213 T HA 0.903 5.273 4.350 0.033 0.000 0.292 213 T C -0.924 173.794 174.700 0.030 0.000 1.087 213 T CA -1.100 61.011 62.100 0.018 0.000 1.009 213 T CB 1.976 70.851 68.868 0.011 0.000 1.203 213 T HN 0.480 nan 8.240 nan 0.000 0.518 214 A N 0.115 122.961 122.820 0.044 0.000 2.606 214 A HA 0.941 5.281 4.320 0.033 0.000 0.293 214 A C -0.978 176.657 177.584 0.086 0.000 1.082 214 A CA -0.724 51.355 52.037 0.071 0.000 0.685 214 A CB 1.265 20.323 19.000 0.097 0.000 1.284 214 A HN 1.692 nan 8.150 nan 0.000 0.408 215 A N 0.883 123.768 122.820 0.108 0.000 2.365 215 A HA 0.720 5.060 4.320 0.033 0.000 0.318 215 A C -0.979 176.731 177.584 0.210 0.000 1.091 215 A CA -0.370 51.743 52.037 0.127 0.000 0.763 215 A CB 0.980 20.021 19.000 0.069 0.000 1.248 215 A HN 1.349 nan 8.150 nan 0.000 0.442 216 W N 4.054 125.359 121.300 0.010 0.000 2.429 216 W HA 0.400 5.078 4.660 0.030 0.000 0.314 216 W C -1.148 175.379 176.519 0.014 0.000 1.062 216 W CA -0.562 56.788 57.345 0.008 0.000 1.211 216 W CB 1.363 30.809 29.460 -0.023 0.000 1.305 216 W HN 0.721 nan 8.180 nan 0.000 0.476 217 N N 3.824 122.070 118.700 -0.757 0.000 2.558 217 N HA 0.021 4.781 4.740 0.033 0.000 0.242 217 N C 0.562 175.442 175.510 -1.050 0.000 0.979 217 N CA 0.154 52.815 53.050 -0.648 0.000 0.931 217 N CB 1.815 40.080 38.487 -0.369 0.000 1.122 217 N HN 0.469 nan 8.380 nan 0.000 0.508 218 S N 2.362 117.630 115.700 -0.719 0.000 2.382 218 S HA -0.065 4.425 4.470 0.033 0.000 0.228 218 S C 1.782 176.255 174.600 -0.211 0.000 1.027 218 S CA 1.796 59.788 58.200 -0.347 0.000 0.991 218 S CB -0.305 62.935 63.200 0.067 0.000 0.823 218 S HN 0.705 nan 8.310 nan 0.000 0.469 219 G N 0.357 109.046 108.800 -0.184 0.000 2.422 219 G HA2 -0.168 3.812 3.960 0.033 0.000 0.218 219 G HA3 -0.168 3.812 3.960 0.033 0.000 0.218 219 G C 1.450 176.279 174.900 -0.117 0.000 1.146 219 G CA 1.564 46.598 45.100 -0.109 0.000 0.769 219 G HN 0.703 nan 8.290 nan 0.000 0.547 220 T N -3.515 110.925 114.554 -0.190 0.000 3.092 220 T HA 0.388 4.758 4.350 0.033 0.000 0.258 220 T C 1.066 175.657 174.700 -0.181 0.000 1.031 220 T CA 0.856 62.866 62.100 -0.149 0.000 0.925 220 T CB 0.196 68.985 68.868 -0.131 0.000 1.036 220 T HN 0.319 nan 8.240 nan 0.000 0.544 221 S N 1.034 116.541 115.700 -0.321 0.000 3.559 221 S HA -0.147 4.343 4.470 0.033 0.000 0.369 221 S C -0.066 174.373 174.600 -0.269 0.000 0.987 221 S CA 0.895 58.910 58.200 -0.309 0.000 1.187 221 S CB -1.782 61.502 63.200 0.140 0.000 0.914 221 S HN 0.832 nan 8.310 nan 0.000 0.480 222 T N 2.080 116.275 114.554 -0.599 0.000 2.848 222 T HA 0.571 4.941 4.350 0.033 0.000 0.285 222 T C -0.605 174.068 174.700 -0.046 0.000 0.995 222 T CA -0.533 61.486 62.100 -0.134 0.000 0.970 222 T CB 1.530 70.348 68.868 -0.084 0.000 0.976 222 T HN 0.325 nan 8.240 nan 0.000 0.441 223 L N 3.702 125.169 121.223 0.408 0.000 2.257 223 L HA 0.528 4.888 4.340 0.033 0.000 0.290 223 L C -0.142 176.889 176.870 0.269 0.000 1.044 223 L CA 0.158 55.267 54.840 0.449 0.000 0.810 223 L CB 0.986 43.381 42.059 0.561 0.000 1.193 223 L HN 0.596 nan 8.230 nan 0.000 0.425 224 T N 6.589 121.258 114.554 0.192 0.000 2.743 224 T HA 0.521 4.891 4.350 0.033 0.000 0.292 224 T C 0.137 174.904 174.700 0.111 0.000 0.972 224 T CA -0.160 62.033 62.100 0.156 0.000 0.967 224 T CB 0.342 69.277 68.868 0.111 0.000 0.926 224 T HN 0.374 nan 8.240 nan 0.000 0.459 225 I N 2.930 123.565 120.570 0.108 0.000 2.396 225 I HA 0.346 4.536 4.170 0.033 0.000 0.292 225 I C 0.540 176.659 176.117 0.003 0.000 0.999 225 I CA -0.426 60.913 61.300 0.065 0.000 1.310 225 I CB 1.338 39.386 38.000 0.081 0.000 1.404 225 I HN 0.465 nan 8.210 nan 0.000 0.496 226 T N 5.292 119.839 114.554 -0.011 0.000 2.863 226 T HA 0.586 4.956 4.350 0.033 0.000 0.285 226 T C -0.609 174.079 174.700 -0.020 0.000 1.009 226 T CA -0.465 61.609 62.100 -0.043 0.000 0.989 226 T CB 2.138 70.974 68.868 -0.053 0.000 1.004 226 T HN 0.216 nan 8.240 nan 0.000 0.455 227 V N 3.582 123.482 119.914 -0.024 0.000 2.638 227 V HA 0.483 4.623 4.120 0.033 0.000 0.306 227 V C 0.282 176.366 176.094 -0.017 0.000 1.052 227 V CA -1.000 61.293 62.300 -0.012 0.000 0.885 227 V CB 1.540 33.361 31.823 -0.002 0.000 0.999 227 V HN 1.017 nan 8.190 nan 0.000 0.424 228 N N 3.370 122.062 118.700 -0.013 0.000 2.725 228 N HA -0.237 4.523 4.740 0.033 0.000 0.251 228 N C 0.566 176.064 175.510 -0.020 0.000 1.031 228 N CA 1.132 54.174 53.050 -0.013 0.000 0.720 228 N CB -0.909 37.573 38.487 -0.009 0.000 0.930 228 N HN 1.003 nan 8.380 nan 0.000 0.543 229 S N -2.547 113.137 115.700 -0.026 0.000 3.261 229 S HA -0.256 4.234 4.470 0.033 0.000 0.287 229 S C -0.208 174.362 174.600 -0.050 0.000 1.281 229 S CA 1.477 59.657 58.200 -0.034 0.000 1.053 229 S CB -0.922 62.263 63.200 -0.024 0.000 1.251 229 S HN 0.720 nan 8.310 nan 0.000 0.659 230 K N 1.058 121.423 120.400 -0.060 0.000 2.426 230 K HA 0.363 4.703 4.320 0.033 0.000 0.254 230 K C -0.435 176.081 176.600 -0.141 0.000 0.936 230 K CA -0.752 55.482 56.287 -0.088 0.000 0.801 230 K CB 1.506 33.974 32.500 -0.053 0.000 1.139 230 K HN 0.091 nan 8.250 nan 0.000 0.424 231 K N 1.242 121.478 120.400 -0.272 0.000 2.489 231 K HA -0.042 4.298 4.320 0.033 0.000 0.278 231 K C 1.056 177.469 176.600 -0.312 0.000 1.000 231 K CA 0.401 56.412 56.287 -0.460 0.000 1.012 231 K CB 0.519 32.369 32.500 -1.085 0.000 0.903 231 K HN 0.738 nan 8.250 nan 0.000 0.485 232 T N -0.150 114.353 114.554 -0.086 0.000 3.026 232 T HA 0.033 4.403 4.350 0.033 0.000 0.245 232 T C 0.170 175.046 174.700 0.294 0.000 1.004 232 T CA -0.077 62.084 62.100 0.100 0.000 1.069 232 T CB 0.139 69.041 68.868 0.057 0.000 1.005 232 T HN 0.661 nan 8.240 nan 0.000 0.472 233 K N 0.152 120.745 120.400 0.322 0.000 2.597 233 K HA 0.566 4.906 4.320 0.033 0.000 0.282 233 K C -2.508 174.280 176.600 0.313 0.000 0.975 233 K CA -0.844 55.628 56.287 0.308 0.000 0.867 233 K CB 1.465 34.049 32.500 0.141 0.000 1.465 233 K HN -0.188 nan 8.250 nan 0.000 0.417 234 D N 1.549 122.068 120.400 0.199 0.000 2.256 234 D HA 0.400 5.060 4.640 0.033 0.000 0.240 234 D C -1.076 175.280 176.300 0.094 0.000 1.062 234 D CA -0.400 53.695 54.000 0.159 0.000 0.832 234 D CB 1.441 42.288 40.800 0.078 0.000 1.135 234 D HN 0.301 nan 8.370 nan 0.000 0.484 235 L N 2.564 123.876 121.223 0.148 0.000 2.280 235 L HA 0.356 4.716 4.340 0.033 0.000 0.287 235 L C -0.391 176.566 176.870 0.146 0.000 1.023 235 L CA -0.726 54.168 54.840 0.090 0.000 0.819 235 L CB 1.676 43.840 42.059 0.176 0.000 1.212 235 L HN 0.107 nan 8.230 nan 0.000 0.420 236 V N 4.165 124.069 119.914 -0.017 0.000 2.394 236 V HA 0.389 4.529 4.120 0.033 0.000 0.282 236 V C -0.435 175.621 176.094 -0.064 0.000 1.031 236 V CA -0.457 61.883 62.300 0.067 0.000 0.881 236 V CB 1.224 33.059 31.823 0.020 0.000 0.982 236 V HN 0.359 nan 8.190 nan 0.000 0.451 237 F N 3.427 123.489 119.950 0.187 0.000 2.313 237 F HA 0.419 4.962 4.527 0.026 0.000 0.369 237 F C 1.076 176.964 175.800 0.147 0.000 1.109 237 F CA -0.516 57.600 58.000 0.192 0.000 1.132 237 F CB 1.332 40.502 39.000 0.282 0.000 1.291 237 F HN 0.586 nan 8.300 nan 0.000 0.496 238 T N -1.564 113.091 114.554 0.168 0.000 2.816 238 T HA 0.170 4.540 4.350 0.033 0.000 0.282 238 T C 1.353 176.127 174.700 0.123 0.000 0.993 238 T CA -0.148 62.021 62.100 0.115 0.000 0.994 238 T CB 1.378 70.279 68.868 0.055 0.000 1.025 238 T HN 0.530 nan 8.240 nan 0.000 0.529 239 S N 0.147 115.900 115.700 0.089 0.000 2.507 239 S HA -0.054 4.436 4.470 0.033 0.000 0.235 239 S C 1.622 176.257 174.600 0.059 0.000 0.988 239 S CA 0.547 58.792 58.200 0.075 0.000 0.944 239 S CB -0.710 62.523 63.200 0.055 0.000 0.762 239 S HN 0.637 nan 8.310 nan 0.000 0.526 240 S N 1.966 117.696 115.700 0.051 0.000 2.634 240 S HA 0.236 4.726 4.470 0.033 0.000 0.221 240 S C 0.055 174.678 174.600 0.038 0.000 0.952 240 S CA -0.167 58.054 58.200 0.035 0.000 0.930 240 S CB -0.699 62.514 63.200 0.023 0.000 0.780 240 S HN 0.759 nan 8.310 nan 0.000 0.498 241 N N 1.478 120.217 118.700 0.066 0.000 2.735 241 N HA -0.150 4.610 4.740 0.033 0.000 0.248 241 N C -0.112 175.438 175.510 0.066 0.000 1.083 241 N CA 0.999 54.094 53.050 0.076 0.000 0.703 241 N CB -1.543 36.966 38.487 0.036 0.000 1.005 241 N HN 0.601 nan 8.380 nan 0.000 0.550 242 T N -2.652 111.942 114.554 0.068 0.000 2.927 242 T HA 0.825 5.195 4.350 0.033 0.000 0.286 242 T C -0.089 174.607 174.700 -0.008 0.000 1.040 242 T CA -0.902 61.233 62.100 0.058 0.000 1.010 242 T CB 2.166 71.054 68.868 0.034 0.000 1.177 242 T HN 0.137 nan 8.240 nan 0.000 0.546 243 I N 1.568 122.097 120.570 -0.069 0.000 2.545 243 I HA 0.512 4.702 4.170 0.033 0.000 0.292 243 I C 0.149 176.159 176.117 -0.179 0.000 1.040 243 I CA -0.910 60.216 61.300 -0.289 0.000 1.068 243 I CB 2.525 40.263 38.000 -0.437 0.000 1.251 243 I HN 0.995 nan 8.210 nan 0.000 0.424 244 T N 2.521 116.966 114.554 -0.182 0.000 2.912 244 T HA 0.740 5.110 4.350 0.033 0.000 0.288 244 T C -0.926 173.708 174.700 -0.110 0.000 1.030 244 T CA -0.837 61.197 62.100 -0.110 0.000 1.020 244 T CB 2.273 71.100 68.868 -0.068 0.000 1.056 244 T HN 0.347 nan 8.240 nan 0.000 0.480 245 V N 1.595 121.463 119.914 -0.076 0.000 2.656 245 V HA 0.704 4.844 4.120 0.033 0.000 0.307 245 V C -1.299 174.768 176.094 -0.046 0.000 1.051 245 V CA -0.532 61.736 62.300 -0.052 0.000 0.893 245 V CB 1.757 33.553 31.823 -0.045 0.000 0.999 245 V HN 1.156 nan 8.190 nan 0.000 0.426 246 Q N 4.023 123.795 119.800 -0.046 0.000 2.331 246 Q HA 0.506 4.866 4.340 0.033 0.000 0.272 246 Q C -1.504 174.446 176.000 -0.084 0.000 1.062 246 Q CA -0.834 54.923 55.803 -0.077 0.000 0.806 246 Q CB 2.242 30.911 28.738 -0.116 0.000 1.312 246 Q HN 0.736 nan 8.270 nan 0.000 0.431 247 Q N 1.840 121.597 119.800 -0.071 0.000 2.227 247 Q HA 0.283 4.644 4.340 0.033 0.000 0.245 247 Q C -0.925 175.014 176.000 -0.101 0.000 0.926 247 Q CA -0.074 55.719 55.803 -0.016 0.000 0.895 247 Q CB 0.690 29.438 28.738 0.017 0.000 1.230 247 Q HN 0.534 nan 8.270 nan 0.000 0.450 248 Y N 0.827 121.129 120.300 0.003 0.000 2.298 248 Y HA 0.024 4.594 4.550 0.033 0.000 0.329 248 Y C 1.004 176.905 175.900 0.001 0.000 1.293 248 Y CA -0.419 57.683 58.100 0.002 0.000 1.388 248 Y CB 0.494 38.956 38.460 0.005 0.000 1.309 248 Y HN 0.598 nan 8.280 nan 0.000 0.544 249 D N -1.038 119.460 120.400 0.163 0.000 2.372 249 D HA -0.041 4.619 4.640 0.033 0.000 0.243 249 D C 1.114 177.471 176.300 0.094 0.000 1.297 249 D CA 0.236 54.293 54.000 0.095 0.000 0.958 249 D CB 0.253 41.092 40.800 0.066 0.000 1.114 249 D HN 0.481 nan 8.370 nan 0.000 0.496 250 S N -0.811 114.922 115.700 0.056 0.000 2.474 250 S HA -0.141 4.349 4.470 0.033 0.000 0.235 250 S C 1.031 175.650 174.600 0.032 0.000 0.997 250 S CA 0.381 58.605 58.200 0.040 0.000 0.949 250 S CB -0.446 62.770 63.200 0.026 0.000 0.766 250 S HN 0.500 nan 8.310 nan 0.000 0.517 251 N N 1.071 119.794 118.700 0.038 0.000 2.299 251 N HA 0.162 4.922 4.740 0.033 0.000 0.187 251 N C 1.214 176.732 175.510 0.014 0.000 1.099 251 N CA 0.745 53.809 53.050 0.023 0.000 0.867 251 N CB 0.450 38.951 38.487 0.024 0.000 0.974 251 N HN 0.659 nan 8.380 nan 0.000 0.477 252 G N 1.052 109.874 108.800 0.036 0.000 2.143 252 G HA2 -0.292 3.688 3.960 0.033 0.000 0.248 252 G HA3 -0.292 3.688 3.960 0.033 0.000 0.248 252 G C 0.769 175.659 174.900 -0.016 0.000 0.991 252 G CA 1.184 46.259 45.100 -0.043 0.000 0.689 252 G HN 0.462 nan 8.290 nan 0.000 0.522 253 T N -3.696 110.923 114.554 0.108 0.000 3.043 253 T HA 0.630 5.001 4.350 0.033 0.000 0.272 253 T C 0.475 175.272 174.700 0.162 0.000 0.990 253 T CA 0.848 63.013 62.100 0.108 0.000 0.897 253 T CB 0.969 69.866 68.868 0.049 0.000 1.111 253 T HN 0.713 nan 8.240 nan 0.000 0.529 254 S N 0.665 116.492 115.700 0.213 0.000 2.536 254 S HA 0.618 5.108 4.470 0.033 0.000 0.271 254 S C -0.727 173.896 174.600 0.038 0.000 1.134 254 S CA -0.869 57.402 58.200 0.118 0.000 0.897 254 S CB 1.734 64.963 63.200 0.048 0.000 1.094 254 S HN 0.324 nan 8.310 nan 0.000 0.473 255 L N 2.785 123.898 121.223 -0.183 0.000 2.439 255 L HA 0.367 4.727 4.340 0.033 0.000 0.269 255 L C 0.730 177.505 176.870 -0.159 0.000 1.179 255 L CA 0.157 54.778 54.840 -0.364 0.000 0.828 255 L CB 0.346 42.165 42.059 -0.399 0.000 1.106 255 L HN 0.775 nan 8.230 nan 0.000 0.467 256 E N 1.079 121.197 120.200 -0.136 0.000 2.378 256 E HA 0.714 5.084 4.350 0.033 0.000 0.265 256 E C 0.186 176.745 176.600 -0.069 0.000 0.932 256 E CA -0.521 55.836 56.400 -0.071 0.000 0.795 256 E CB 1.591 31.271 29.700 -0.034 0.000 1.296 256 E HN 0.662 nan 8.360 nan 0.000 0.438 257 G N 1.028 109.801 108.800 -0.046 0.000 2.578 257 G HA2 -0.228 3.752 3.960 0.033 0.000 0.275 257 G HA3 -0.228 3.752 3.960 0.033 0.000 0.275 257 G C -0.245 174.628 174.900 -0.047 0.000 1.271 257 G CA 0.182 45.259 45.100 -0.039 0.000 0.941 257 G HN 1.395 nan 8.290 nan 0.000 0.564 258 S N -0.885 114.790 115.700 -0.042 0.000 2.548 258 S HA 0.846 5.336 4.470 0.033 0.000 0.286 258 S C 0.061 174.634 174.600 -0.045 0.000 1.098 258 S CA 0.458 58.632 58.200 -0.043 0.000 0.930 258 S CB 1.891 65.071 63.200 -0.032 0.000 1.070 258 S HN 2.396 nan 8.310 nan 0.000 0.480 259 A N 1.792 124.582 122.820 -0.049 0.000 2.498 259 A HA 0.556 4.896 4.320 0.033 0.000 0.239 259 A C -0.132 177.428 177.584 -0.039 0.000 1.068 259 A CA -0.359 51.648 52.037 -0.049 0.000 0.766 259 A CB -0.176 18.794 19.000 -0.050 0.000 1.003 259 A HN 1.032 nan 8.150 nan 0.000 0.497 260 V N 3.064 122.954 119.914 -0.040 0.000 2.448 260 V HA 0.251 4.391 4.120 0.033 0.000 0.295 260 V C 0.378 176.448 176.094 -0.040 0.000 1.025 260 V CA -0.648 61.631 62.300 -0.035 0.000 0.859 260 V CB 1.469 33.273 31.823 -0.032 0.000 0.988 260 V HN 1.035 nan 8.190 nan 0.000 0.431 261 E N 4.057 124.239 120.200 -0.030 0.000 2.344 261 E HA 0.263 4.633 4.350 0.033 0.000 0.270 261 E C -0.680 175.905 176.600 -0.025 0.000 1.021 261 E CA -0.289 56.095 56.400 -0.026 0.000 0.887 261 E CB 0.722 30.417 29.700 -0.009 0.000 0.997 261 E HN 0.558 nan 8.360 nan 0.000 0.429 262 I N 3.935 124.483 120.570 -0.037 0.000 2.441 262 I HA 0.022 4.212 4.170 0.033 0.000 0.287 262 I C 1.291 177.429 176.117 0.035 0.000 1.049 262 I CA 0.161 61.431 61.300 -0.050 0.000 1.381 262 I CB 1.229 39.150 38.000 -0.132 0.000 1.409 262 I HN 0.678 nan 8.210 nan 0.000 0.523 263 T N 1.816 116.393 114.554 0.039 0.000 3.058 263 T HA 0.241 4.611 4.350 0.033 0.000 0.278 263 T C 0.096 174.909 174.700 0.188 0.000 0.974 263 T CA -0.373 61.811 62.100 0.140 0.000 0.893 263 T CB 0.170 69.083 68.868 0.075 0.000 1.138 263 T HN 0.659 nan 8.240 nan 0.000 0.529 264 K N -0.035 120.378 120.400 0.022 0.000 2.556 264 K HA 0.542 4.882 4.320 0.033 0.000 0.274 264 K C 0.070 176.539 176.600 -0.218 0.000 0.966 264 K CA -1.004 55.287 56.287 0.008 0.000 0.865 264 K CB 1.549 34.064 32.500 0.025 0.000 1.444 264 K HN -0.099 nan 8.250 nan 0.000 0.433 265 L N 1.808 122.943 121.223 -0.146 0.000 2.042 265 L HA -0.214 4.146 4.340 0.033 0.000 0.210 265 L C 1.894 178.681 176.870 -0.139 0.000 1.076 265 L CA 2.641 57.367 54.840 -0.189 0.000 0.749 265 L CB -0.735 41.298 42.059 -0.044 0.000 0.893 265 L HN 0.979 nan 8.230 nan 0.000 0.432 266 D N -1.097 119.255 120.400 -0.081 0.000 2.178 266 D HA -0.252 4.408 4.640 0.033 0.000 0.201 266 D C 1.702 177.959 176.300 -0.072 0.000 0.980 266 D CA 1.652 55.617 54.000 -0.059 0.000 0.842 266 D CB -0.485 40.295 40.800 -0.033 0.000 0.948 266 D HN 0.582 nan 8.370 nan 0.000 0.472 267 E N 0.070 120.212 120.200 -0.097 0.000 2.152 267 E HA -0.009 4.361 4.350 0.033 0.000 0.192 267 E C 2.388 178.920 176.600 -0.114 0.000 0.983 267 E CA 0.446 56.789 56.400 -0.094 0.000 0.818 267 E CB -0.024 29.619 29.700 -0.095 0.000 0.758 267 E HN 0.382 nan 8.360 nan 0.000 0.467 268 I N 1.434 121.901 120.570 -0.171 0.000 2.142 268 I HA -0.296 3.894 4.170 0.033 0.000 0.240 268 I C 2.264 178.336 176.117 -0.075 0.000 1.078 268 I CA 1.267 62.480 61.300 -0.145 0.000 1.343 268 I CB -0.283 37.596 38.000 -0.203 0.000 1.046 268 I HN 0.015 nan 8.210 nan 0.000 0.405 269 K N 0.831 121.189 120.400 -0.069 0.000 2.097 269 K HA -0.165 4.175 4.320 0.033 0.000 0.206 269 K C 1.784 178.368 176.600 -0.026 0.000 1.049 269 K CA 1.647 57.912 56.287 -0.037 0.000 0.933 269 K CB -0.455 32.025 32.500 -0.032 0.000 0.717 269 K HN 0.459 nan 8.250 nan 0.000 0.442 270 N N 0.817 119.498 118.700 -0.033 0.000 2.149 270 N HA -0.178 4.582 4.740 0.033 0.000 0.188 270 N C 1.802 177.304 175.510 -0.013 0.000 1.019 270 N CA 0.897 53.934 53.050 -0.022 0.000 0.857 270 N CB -0.125 38.346 38.487 -0.026 0.000 0.997 270 N HN 0.193 nan 8.380 nan 0.000 0.426 271 A N 0.712 123.521 122.820 -0.017 0.000 2.067 271 A HA 0.001 4.341 4.320 0.033 0.000 0.219 271 A C 1.846 179.439 177.584 0.015 0.000 1.158 271 A CA 0.802 52.839 52.037 -0.001 0.000 0.661 271 A CB -0.265 18.732 19.000 -0.006 0.000 0.801 271 A HN 0.208 nan 8.150 nan 0.000 0.452 272 L N -0.997 120.232 121.223 0.009 0.000 2.592 272 L HA 0.093 4.453 4.340 0.033 0.000 0.227 272 L C 0.861 177.739 176.870 0.012 0.000 1.127 272 L CA -0.035 54.815 54.840 0.017 0.000 0.884 272 L CB -0.171 41.897 42.059 0.014 0.000 1.065 272 L HN 0.220 nan 8.230 nan 0.000 0.457 273 K N 0.000 120.405 120.400 0.008 0.000 2.780 273 K HA 0.000 4.340 4.320 0.033 0.000 0.191 273 K CA 0.000 56.291 56.287 0.006 0.000 0.838 273 K CB 0.000 32.501 32.500 0.002 0.000 1.064 273 K HN 0.000 nan 8.250 nan 0.000 0.543