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 9gaf_1_A DATA FIRST_RESID 2 DATA SEQUENCE TNKPIVLSTF NFGLHANVEA WKVLSKGGKA LDAVEKGVRL VEDDPTERSV DATA SEQUENCE GYGGRPDRDG RVTLDACIMD ENYNIGSVAC MEHIKNPISV ARAVMEKTPH DATA SEQUENCE VMLVGDGALE FALSQGFKKE NLLTAESEKE WKEWLXXXXY KPIVNIENHD DATA SEQUENCE TIGMIALDAQ GNLSGACTTS GMAYKMHGRV GDSPIIGAGL FVDNEIGAAT DATA SEQUENCE ATGHGEEVIR TVGTHLVVEL MNQGRTPQQA CKEAVERIVK IVNRRGKNLK DATA SEQUENCE DIQVGFIALN KKGEYGAYCI QDGFNFAVHD QKGNRLETPG FALK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.734 174.700 0.057 0.000 1.109 2 T CA 0.000 62.126 62.100 0.042 0.000 1.349 2 T CB 0.000 68.888 68.868 0.034 0.000 0.612 3 N N 3.286 122.031 118.700 0.075 0.000 2.462 3 N HA 0.494 5.233 4.740 -0.001 0.000 0.242 3 N C -0.746 174.830 175.510 0.109 0.000 1.010 3 N CA -0.476 52.633 53.050 0.099 0.000 0.939 3 N CB 0.113 38.673 38.487 0.123 0.000 1.127 3 N HN 0.716 nan 8.380 nan 0.000 0.509 4 K N 2.120 122.581 120.400 0.102 0.000 2.532 4 K HA 0.621 4.940 4.320 -0.001 0.000 0.265 4 K C -3.038 173.623 176.600 0.103 0.000 0.948 4 K CA -1.579 54.766 56.287 0.097 0.000 0.842 4 K CB 1.687 34.217 32.500 0.051 0.000 1.392 4 K HN 0.155 nan 8.250 nan 0.000 0.436 5 P HA 0.306 nan 4.420 nan 0.000 0.274 5 P C -0.782 176.700 177.300 0.304 0.000 1.237 5 P CA -0.424 62.740 63.100 0.107 0.000 0.793 5 P CB 0.952 32.592 31.700 -0.101 0.000 0.977 6 I N -0.052 120.669 120.570 0.251 0.000 2.787 6 I HA 0.452 4.622 4.170 -0.001 0.000 0.294 6 I C -1.890 174.334 176.117 0.178 0.000 1.365 6 I CA -1.038 60.411 61.300 0.250 0.000 1.029 6 I CB 2.315 40.409 38.000 0.157 0.000 1.313 6 I HN 0.193 nan 8.210 nan 0.000 0.431 7 V N 7.593 127.599 119.914 0.152 0.000 2.760 7 V HA 0.630 4.750 4.120 -0.001 0.000 0.309 7 V C -1.654 174.471 176.094 0.051 0.000 1.077 7 V CA -0.445 61.920 62.300 0.109 0.000 0.910 7 V CB 2.175 34.089 31.823 0.152 0.000 1.008 7 V HN 0.592 nan 8.190 nan 0.000 0.424 8 L N 5.722 126.974 121.223 0.048 0.000 2.362 8 L HA 0.849 5.189 4.340 -0.001 0.000 0.271 8 L C -0.266 176.658 176.870 0.090 0.000 1.002 8 L CA -0.379 54.499 54.840 0.064 0.000 0.818 8 L CB 2.066 44.157 42.059 0.055 0.000 1.298 8 L HN 0.883 nan 8.230 nan 0.000 0.420 9 S N -0.490 115.280 115.700 0.118 0.000 2.607 9 S HA 0.663 5.133 4.470 -0.001 0.000 0.273 9 S C -0.431 174.253 174.600 0.141 0.000 1.148 9 S CA -0.752 57.519 58.200 0.117 0.000 0.833 9 S CB 1.974 65.227 63.200 0.088 0.000 1.130 9 S HN 0.641 nan 8.310 nan 0.000 0.470 10 T N -0.342 114.310 114.554 0.163 0.000 2.909 10 T HA 0.701 5.051 4.350 -0.001 0.000 0.289 10 T C -0.168 174.574 174.700 0.070 0.000 1.005 10 T CA -0.282 61.839 62.100 0.035 0.000 1.084 10 T CB -0.581 68.316 68.868 0.049 0.000 0.975 10 T HN 0.976 nan 8.240 nan 0.000 0.509 11 F N 0.130 119.892 119.950 -0.313 0.000 2.183 11 F HA -0.263 4.263 4.527 -0.001 0.000 0.318 11 F C 1.666 177.149 175.800 -0.527 0.000 0.132 11 F CA 0.242 57.875 58.000 -0.612 0.000 0.912 11 F CB -1.116 37.281 39.000 -1.004 0.000 4.135 11 F HN 0.759 nan 8.300 nan 0.000 0.137 12 N N -0.058 118.348 118.700 -0.490 0.000 2.166 12 N HA -0.171 4.569 4.740 -0.001 0.000 0.186 12 N C 1.499 176.913 175.510 -0.159 0.000 1.019 12 N CA 1.781 54.660 53.050 -0.286 0.000 0.856 12 N CB -0.259 38.098 38.487 -0.216 0.000 0.993 12 N HN 0.473 nan 8.380 nan 0.000 0.426 13 F N 0.394 120.169 119.950 -0.292 0.000 2.748 13 F HA 0.328 4.854 4.527 -0.001 0.000 0.299 13 F C 2.002 177.438 175.800 -0.607 0.000 1.154 13 F CA -0.358 57.320 58.000 -0.536 0.000 1.446 13 F CB -1.543 37.389 39.000 -0.114 0.000 1.112 13 F HN -0.232 nan 8.300 nan 0.000 0.584 14 G N 1.497 110.371 108.800 0.123 0.000 2.448 14 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.219 14 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.219 14 G C 1.775 176.607 174.900 -0.113 0.000 1.127 14 G CA 0.783 45.896 45.100 0.021 0.000 0.766 14 G HN 0.462 nan 8.290 nan 0.000 0.552 15 L N 0.343 121.449 121.223 -0.195 0.000 2.017 15 L HA -0.099 4.240 4.340 -0.001 0.000 0.208 15 L C 2.949 179.814 176.870 -0.009 0.000 1.073 15 L CA 1.339 56.124 54.840 -0.091 0.000 0.745 15 L CB -0.467 41.590 42.059 -0.003 0.000 0.894 15 L HN 0.330 nan 8.230 nan 0.000 0.432 16 H N -0.528 118.574 119.070 0.055 0.000 2.357 16 H HA 0.007 4.563 4.556 -0.001 0.000 0.301 16 H C 2.281 177.641 175.328 0.054 0.000 1.082 16 H CA 1.091 57.171 56.048 0.053 0.000 1.342 16 H CB -0.899 28.897 29.762 0.055 0.000 1.389 16 H HN 0.333 nan 8.280 nan 0.000 0.511 17 A N 1.909 124.717 122.820 -0.019 0.000 1.940 17 A HA -0.232 4.087 4.320 -0.001 0.000 0.219 17 A C 2.216 179.829 177.584 0.049 0.000 1.176 17 A CA 1.784 53.817 52.037 -0.006 0.000 0.631 17 A CB -0.475 18.477 19.000 -0.080 0.000 0.814 17 A HN 0.336 nan 8.150 nan 0.000 0.446 18 N N 0.029 118.766 118.700 0.063 0.000 2.166 18 N HA -0.105 4.635 4.740 -0.001 0.000 0.186 18 N C 1.603 177.240 175.510 0.211 0.000 1.019 18 N CA 1.421 54.549 53.050 0.130 0.000 0.856 18 N CB -0.551 38.013 38.487 0.128 0.000 0.993 18 N HN 0.266 nan 8.380 nan 0.000 0.426 19 V N 1.667 121.701 119.914 0.201 0.000 2.295 19 V HA -0.181 3.939 4.120 -0.001 0.000 0.246 19 V C 2.131 178.337 176.094 0.188 0.000 1.049 19 V CA 1.507 63.944 62.300 0.227 0.000 1.024 19 V CB -0.367 31.558 31.823 0.169 0.000 0.648 19 V HN 0.256 nan 8.190 nan 0.000 0.447 20 E N 0.462 120.741 120.200 0.131 0.000 2.077 20 E HA -0.165 4.184 4.350 -0.001 0.000 0.193 20 E C 2.343 178.993 176.600 0.083 0.000 0.989 20 E CA 1.537 57.992 56.400 0.092 0.000 0.800 20 E CB -0.618 29.120 29.700 0.064 0.000 0.746 20 E HN 0.582 nan 8.360 nan 0.000 0.452 21 A N 0.961 123.838 122.820 0.095 0.000 1.969 21 A HA -0.150 4.170 4.320 -0.001 0.000 0.218 21 A C 2.003 179.636 177.584 0.082 0.000 1.169 21 A CA 0.869 52.952 52.037 0.076 0.000 0.635 21 A CB -1.005 18.048 19.000 0.088 0.000 0.810 21 A HN 0.452 nan 8.150 nan 0.000 0.445 22 W N 0.879 122.112 121.300 -0.112 0.000 2.425 22 W HA -0.105 4.555 4.660 -0.001 0.000 0.277 22 W C 1.632 178.080 176.519 -0.118 0.000 1.231 22 W CA 1.446 58.664 57.345 -0.211 0.000 1.248 22 W CB -0.012 29.185 29.460 -0.438 0.000 1.117 22 W HN 0.345 nan 8.180 nan 0.000 0.568 23 K N -0.224 120.190 120.400 0.022 0.000 2.147 23 K HA -0.181 4.138 4.320 -0.001 0.000 0.205 23 K C 1.719 178.246 176.600 -0.121 0.000 1.049 23 K CA 1.592 57.855 56.287 -0.040 0.000 0.936 23 K CB -0.345 32.166 32.500 0.018 0.000 0.722 23 K HN 0.020 nan 8.250 nan 0.000 0.446 24 V N 1.321 121.164 119.914 -0.118 0.000 2.302 24 V HA -0.181 3.939 4.120 -0.001 0.000 0.243 24 V C 2.122 178.078 176.094 -0.231 0.000 1.036 24 V CA 1.404 63.623 62.300 -0.134 0.000 1.020 24 V CB -0.367 31.406 31.823 -0.083 0.000 0.657 24 V HN 0.230 nan 8.190 nan 0.000 0.453 25 L N 1.168 122.202 121.223 -0.316 0.000 2.131 25 L HA -0.137 4.203 4.340 -0.001 0.000 0.210 25 L C 2.539 179.011 176.870 -0.663 0.000 1.092 25 L CA 1.776 56.348 54.840 -0.446 0.000 0.759 25 L CB -0.714 41.062 42.059 -0.470 0.000 0.903 25 L HN 0.536 nan 8.230 nan 0.000 0.435 26 S N -1.360 113.796 115.700 -0.907 0.000 2.555 26 S HA -0.026 4.444 4.470 -0.001 0.000 0.230 26 S C 1.406 175.775 174.600 -0.385 0.000 0.978 26 S CA 0.415 58.130 58.200 -0.808 0.000 0.934 26 S CB -0.063 62.628 63.200 -0.848 0.000 0.766 26 S HN 0.266 nan 8.310 nan 0.000 0.533 27 K N 0.667 120.893 120.400 -0.290 0.000 2.455 27 K HA 0.352 4.672 4.320 -0.001 0.000 0.206 27 K C 1.102 177.615 176.600 -0.144 0.000 1.027 27 K CA 0.368 56.551 56.287 -0.173 0.000 1.113 27 K CB 0.202 32.623 32.500 -0.131 0.000 0.850 27 K HN 0.479 nan 8.250 nan 0.000 0.503 28 G N 0.990 109.687 108.800 -0.172 0.000 2.159 28 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.256 28 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.256 28 G C 0.560 175.391 174.900 -0.114 0.000 0.977 28 G CA 0.053 45.076 45.100 -0.129 0.000 0.652 28 G HN 0.510 nan 8.290 nan 0.000 0.531 29 G N -0.272 108.451 108.800 -0.128 0.000 2.636 29 G HA2 0.482 4.442 3.960 -0.001 0.000 0.246 29 G HA3 0.482 4.442 3.960 -0.001 0.000 0.246 29 G C 0.269 175.117 174.900 -0.087 0.000 1.216 29 G CA -0.078 44.963 45.100 -0.098 0.000 0.854 29 G HN 0.520 nan 8.290 nan 0.000 0.572 30 K N 0.421 120.783 120.400 -0.064 0.000 2.326 30 K HA 0.354 4.674 4.320 -0.001 0.000 0.275 30 K C 1.410 177.979 176.600 -0.051 0.000 1.018 30 K CA 0.219 56.474 56.287 -0.054 0.000 0.962 30 K CB 1.294 33.769 32.500 -0.041 0.000 0.953 30 K HN 0.426 nan 8.250 nan 0.000 0.475 31 A N 2.974 125.766 122.820 -0.048 0.000 1.940 31 A HA -0.192 4.128 4.320 -0.001 0.000 0.219 31 A C 1.921 179.488 177.584 -0.027 0.000 1.176 31 A CA 1.479 53.494 52.037 -0.036 0.000 0.631 31 A CB -0.470 18.510 19.000 -0.034 0.000 0.814 31 A HN 0.719 nan 8.150 nan 0.000 0.446 32 L N -0.002 121.204 121.223 -0.029 0.000 2.046 32 L HA -0.174 4.165 4.340 -0.001 0.000 0.208 32 L C 1.710 178.574 176.870 -0.009 0.000 1.077 32 L CA 2.460 57.289 54.840 -0.018 0.000 0.747 32 L CB -0.542 41.505 42.059 -0.019 0.000 0.896 32 L HN 0.361 nan 8.230 nan 0.000 0.432 33 D N -0.438 119.953 120.400 -0.015 0.000 2.149 33 D HA -0.107 4.533 4.640 -0.001 0.000 0.201 33 D C 2.150 178.444 176.300 -0.011 0.000 0.972 33 D CA 1.350 55.343 54.000 -0.012 0.000 0.835 33 D CB 0.000 40.788 40.800 -0.021 0.000 0.966 33 D HN 0.493 nan 8.370 nan 0.000 0.476 34 A N 1.117 123.925 122.820 -0.019 0.000 1.877 34 A HA -0.161 4.159 4.320 -0.001 0.000 0.216 34 A C 2.506 180.095 177.584 0.008 0.000 1.186 34 A CA 2.172 54.202 52.037 -0.012 0.000 0.620 34 A CB -0.865 18.122 19.000 -0.023 0.000 0.822 34 A HN 0.236 nan 8.150 nan 0.000 0.443 35 V N -1.947 117.972 119.914 0.009 0.000 2.667 35 V HA -0.158 3.962 4.120 -0.001 0.000 0.252 35 V C 2.091 178.195 176.094 0.015 0.000 1.065 35 V CA 2.255 64.565 62.300 0.017 0.000 1.083 35 V CB -0.807 31.026 31.823 0.016 0.000 0.692 35 V HN 0.675 nan 8.190 nan 0.000 0.468 36 E N 0.691 120.900 120.200 0.015 0.000 2.047 36 E HA -0.247 4.103 4.350 -0.001 0.000 0.191 36 E C 2.147 178.759 176.600 0.019 0.000 0.987 36 E CA 1.251 57.664 56.400 0.021 0.000 0.799 36 E CB -0.026 29.691 29.700 0.027 0.000 0.752 36 E HN 0.467 nan 8.360 nan 0.000 0.449 37 K N 0.211 120.621 120.400 0.016 0.000 2.097 37 K HA -0.056 4.264 4.320 -0.001 0.000 0.206 37 K C 1.848 178.458 176.600 0.016 0.000 1.049 37 K CA 1.236 57.533 56.287 0.016 0.000 0.933 37 K CB -0.927 31.580 32.500 0.012 0.000 0.717 37 K HN 0.299 nan 8.250 nan 0.000 0.442 38 G N 0.251 109.061 108.800 0.017 0.000 2.433 38 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.216 38 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.216 38 G C 1.515 176.404 174.900 -0.018 0.000 1.186 38 G CA 1.281 46.389 45.100 0.012 0.000 0.779 38 G HN 0.260 nan 8.290 nan 0.000 0.543 39 V N -1.428 118.474 119.914 -0.021 0.000 2.871 39 V HA 0.131 4.251 4.120 -0.001 0.000 0.256 39 V C 2.488 178.555 176.094 -0.045 0.000 1.082 39 V CA 1.441 63.709 62.300 -0.053 0.000 1.105 39 V CB -0.534 31.271 31.823 -0.030 0.000 0.713 39 V HN 0.266 nan 8.190 nan 0.000 0.473 40 R N -0.090 120.404 120.500 -0.010 0.000 2.127 40 R HA -0.061 4.279 4.340 -0.001 0.000 0.238 40 R C 2.235 178.537 176.300 0.003 0.000 1.134 40 R CA 1.742 57.846 56.100 0.006 0.000 0.975 40 R CB -0.600 29.714 30.300 0.024 0.000 0.865 40 R HN 0.532 nan 8.270 nan 0.000 0.447 41 L N 0.468 121.689 121.223 -0.004 0.000 2.042 41 L HA -0.176 4.163 4.340 -0.001 0.000 0.210 41 L C 1.928 178.794 176.870 -0.006 0.000 1.076 41 L CA 1.640 56.486 54.840 0.009 0.000 0.749 41 L CB -0.093 41.978 42.059 0.020 0.000 0.893 41 L HN -0.077 nan 8.230 nan 0.000 0.432 42 V N -0.834 119.033 119.914 -0.080 0.000 2.535 42 V HA -0.153 3.967 4.120 -0.001 0.000 0.246 42 V C 2.356 178.412 176.094 -0.063 0.000 1.045 42 V CA 1.472 63.684 62.300 -0.145 0.000 1.058 42 V CB -0.542 31.017 31.823 -0.442 0.000 0.689 42 V HN 0.445 nan 8.190 nan 0.000 0.461 43 E N 0.320 120.500 120.200 -0.034 0.000 2.118 43 E HA -0.262 4.087 4.350 -0.001 0.000 0.195 43 E C 1.783 178.438 176.600 0.090 0.000 0.992 43 E CA 1.559 57.974 56.400 0.024 0.000 0.804 43 E CB -0.166 29.547 29.700 0.022 0.000 0.741 43 E HN 0.571 nan 8.360 nan 0.000 0.458 44 D N 0.719 121.168 120.400 0.081 0.000 2.224 44 D HA -0.084 4.556 4.640 -0.001 0.000 0.205 44 D C 0.366 176.788 176.300 0.204 0.000 0.965 44 D CA 0.725 54.800 54.000 0.126 0.000 0.852 44 D CB -0.173 40.672 40.800 0.076 0.000 0.947 44 D HN 0.020 nan 8.370 nan 0.000 0.494 45 D N 0.546 121.025 120.400 0.132 0.000 2.336 45 D HA 0.034 4.674 4.640 -0.001 0.000 0.249 45 D C -1.538 174.788 176.300 0.043 0.000 1.213 45 D CA -1.971 52.092 54.000 0.105 0.000 0.870 45 D CB 1.665 42.511 40.800 0.077 0.000 1.076 45 D HN 0.006 nan 8.370 nan 0.000 0.483 46 P HA -0.110 nan 4.420 nan 0.000 0.226 46 P C 1.021 178.212 177.300 -0.182 0.000 1.153 46 P CA 0.898 63.778 63.100 -0.368 0.000 0.777 46 P CB 0.008 31.338 31.700 -0.616 0.000 0.794 47 T N -4.086 110.428 114.554 -0.067 0.000 3.113 47 T HA 0.038 4.388 4.350 -0.001 0.000 0.256 47 T C 0.771 175.474 174.700 0.006 0.000 1.131 47 T CA 0.246 62.326 62.100 -0.033 0.000 1.074 47 T CB -0.464 68.403 68.868 -0.002 0.000 0.944 47 T HN -0.092 nan 8.240 nan 0.000 0.516 48 E N 2.030 122.252 120.200 0.037 0.000 2.044 48 E HA 0.265 4.614 4.350 -0.001 0.000 0.282 48 E C 0.562 177.182 176.600 0.033 0.000 1.031 48 E CA -0.332 56.130 56.400 0.102 0.000 0.824 48 E CB 0.848 30.655 29.700 0.178 0.000 1.076 48 E HN 0.299 nan 8.360 nan 0.000 0.395 49 R N 0.882 121.380 120.500 -0.004 0.000 2.313 49 R HA 0.099 4.439 4.340 -0.001 0.000 0.199 49 R C 0.403 176.669 176.300 -0.056 0.000 0.958 49 R CA 0.115 56.184 56.100 -0.050 0.000 1.047 49 R CB 0.274 30.530 30.300 -0.072 0.000 0.955 49 R HN 0.109 nan 8.270 nan 0.000 0.481 50 S N 0.020 115.714 115.700 -0.010 0.000 2.754 50 S HA 0.246 4.716 4.470 -0.001 0.000 0.247 50 S C -0.241 174.380 174.600 0.034 0.000 1.031 50 S CA -0.335 57.855 58.200 -0.018 0.000 1.014 50 S CB 1.118 64.294 63.200 -0.040 0.000 0.918 50 S HN -0.139 nan 8.310 nan 0.000 0.519 51 V N 0.904 120.843 119.914 0.042 0.000 2.733 51 V HA 0.686 4.805 4.120 -0.001 0.000 0.306 51 V C 0.938 177.048 176.094 0.026 0.000 1.084 51 V CA -0.239 62.082 62.300 0.034 0.000 0.905 51 V CB 1.055 32.889 31.823 0.019 0.000 1.010 51 V HN 0.500 nan 8.190 nan 0.000 0.424 52 G N 3.451 112.266 108.800 0.025 0.000 2.672 52 G HA2 -0.422 3.538 3.960 -0.001 0.000 0.324 52 G HA3 -0.422 3.538 3.960 -0.001 0.000 0.324 52 G C 0.728 175.693 174.900 0.110 0.000 1.286 52 G CA 1.607 46.741 45.100 0.057 0.000 1.004 52 G HN 1.037 nan 8.290 nan 0.000 0.548 53 Y N 2.513 122.807 120.300 -0.010 0.000 2.097 53 Y HA 0.002 4.552 4.550 -0.001 0.000 0.282 53 Y C 2.857 178.755 175.900 -0.003 0.000 1.152 53 Y CA 2.542 60.640 58.100 -0.003 0.000 1.136 53 Y CB -1.002 37.463 38.460 0.009 0.000 0.975 53 Y HN 0.642 nan 8.280 nan 0.000 0.498 54 G N 0.167 108.826 108.800 -0.234 0.000 3.332 54 G HA2 0.255 4.214 3.960 -0.001 0.000 0.242 54 G HA3 0.255 4.214 3.960 -0.001 0.000 0.242 54 G C 0.606 175.433 174.900 -0.122 0.000 1.276 54 G CA 0.168 45.103 45.100 -0.275 0.000 0.988 54 G HN 0.646 nan 8.290 nan 0.000 0.517 55 G N 0.205 108.964 108.800 -0.070 0.000 2.441 55 G HA2 0.357 4.316 3.960 -0.001 0.000 0.243 55 G HA3 0.357 4.316 3.960 -0.001 0.000 0.243 55 G C 0.183 175.013 174.900 -0.117 0.000 1.281 55 G CA -0.726 44.327 45.100 -0.079 0.000 0.854 55 G HN 0.392 nan 8.290 nan 0.000 0.560 56 R N 2.963 123.363 120.500 -0.168 0.000 2.491 56 R HA 0.162 4.502 4.340 -0.001 0.000 0.283 56 R C -1.871 174.246 176.300 -0.306 0.000 1.072 56 R CA -0.988 54.963 56.100 -0.248 0.000 1.048 56 R CB 0.744 30.795 30.300 -0.415 0.000 0.983 56 R HN 0.449 nan 8.270 nan 0.000 0.450 57 P HA -0.019 nan 4.420 nan 0.000 0.274 57 P C -0.879 176.216 177.300 -0.342 0.000 1.256 57 P CA -0.416 62.501 63.100 -0.304 0.000 0.795 57 P CB 0.497 31.966 31.700 -0.384 0.000 1.038 58 D N -0.331 119.907 120.400 -0.270 0.000 2.380 58 D HA -0.023 4.617 4.640 -0.001 0.000 0.254 58 D C 1.364 177.580 176.300 -0.140 0.000 1.288 58 D CA -0.364 53.508 54.000 -0.213 0.000 1.008 58 D CB 0.094 40.826 40.800 -0.115 0.000 1.099 58 D HN 0.414 nan 8.370 nan 0.000 0.537 59 R N -0.991 119.480 120.500 -0.049 0.000 2.285 59 R HA -0.046 4.294 4.340 -0.001 0.000 0.213 59 R C -0.231 176.303 176.300 0.391 0.000 1.068 59 R CA 0.809 57.017 56.100 0.181 0.000 1.004 59 R CB -0.324 30.098 30.300 0.203 0.000 0.873 59 R HN 0.297 nan 8.270 nan 0.000 0.467 60 D N 0.387 120.858 120.400 0.119 0.000 2.363 60 D HA 0.124 4.763 4.640 -0.001 0.000 0.214 60 D C 0.750 176.870 176.300 -0.299 0.000 1.093 60 D CA 0.742 54.801 54.000 0.097 0.000 0.837 60 D CB 0.955 41.753 40.800 -0.003 0.000 0.948 60 D HN 0.504 nan 8.370 nan 0.000 0.507 61 G N 1.792 110.029 108.800 -0.938 0.000 2.136 61 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.242 61 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.242 61 G C 0.167 174.626 174.900 -0.736 0.000 0.989 61 G CA -0.404 43.650 45.100 -1.743 0.000 0.682 61 G HN 0.192 nan 8.290 nan 0.000 0.522 62 R N 0.126 120.379 120.500 -0.412 0.000 2.294 62 R HA 0.503 4.843 4.340 -0.001 0.000 0.319 62 R C -0.150 176.029 176.300 -0.202 0.000 0.984 62 R CA -0.698 55.266 56.100 -0.227 0.000 0.861 62 R CB 2.059 32.317 30.300 -0.070 0.000 1.104 62 R HN 0.112 nan 8.270 nan 0.000 0.451 63 V N 3.571 123.374 119.914 -0.185 0.000 2.389 63 V HA 0.152 4.272 4.120 -0.001 0.000 0.264 63 V C 0.621 176.625 176.094 -0.150 0.000 1.049 63 V CA -0.128 62.079 62.300 -0.156 0.000 0.932 63 V CB 0.827 32.587 31.823 -0.105 0.000 1.011 63 V HN 0.875 nan 8.190 nan 0.000 0.475 64 T N 4.460 118.930 114.554 -0.139 0.000 2.841 64 T HA 0.763 5.113 4.350 -0.001 0.000 0.285 64 T C -0.818 173.816 174.700 -0.109 0.000 0.991 64 T CA -0.692 61.328 62.100 -0.132 0.000 0.966 64 T CB 1.189 69.967 68.868 -0.150 0.000 0.962 64 T HN 0.287 nan 8.240 nan 0.000 0.438 65 L N 2.456 123.625 121.223 -0.091 0.000 2.334 65 L HA 0.727 5.067 4.340 -0.001 0.000 0.272 65 L C -0.624 176.213 176.870 -0.056 0.000 1.020 65 L CA -1.125 53.676 54.840 -0.065 0.000 0.812 65 L CB 1.525 43.553 42.059 -0.051 0.000 1.264 65 L HN 0.656 nan 8.230 nan 0.000 0.439 66 D N 1.387 121.764 120.400 -0.037 0.000 2.780 66 D HA 0.756 5.396 4.640 -0.001 0.000 0.242 66 D C -0.972 175.322 176.300 -0.009 0.000 1.135 66 D CA -0.204 53.781 54.000 -0.026 0.000 0.859 66 D CB 2.456 43.245 40.800 -0.020 0.000 1.530 66 D HN 0.666 nan 8.370 nan 0.000 0.493 67 A N 0.513 123.330 122.820 -0.005 0.000 2.589 67 A HA 0.748 5.067 4.320 -0.001 0.000 0.296 67 A C -0.758 176.835 177.584 0.014 0.000 1.062 67 A CA -0.745 51.296 52.037 0.007 0.000 0.686 67 A CB 1.056 20.056 19.000 -0.001 0.000 1.282 67 A HN 0.885 nan 8.150 nan 0.000 0.404 68 C N 0.422 119.739 119.300 0.027 0.000 3.241 68 C HA 0.943 5.402 4.460 -0.001 0.000 0.312 68 C C -0.883 174.127 174.990 0.034 0.000 1.350 68 C CA -0.755 58.282 59.018 0.031 0.000 1.415 68 C CB 0.628 28.393 27.740 0.041 0.000 1.770 68 C HN 1.316 nan 8.230 nan 0.000 0.466 69 I N 1.520 122.108 120.570 0.030 0.000 2.802 69 I HA 0.763 4.933 4.170 -0.001 0.000 0.298 69 I C -1.199 174.925 176.117 0.012 0.000 1.176 69 I CA -0.948 60.365 61.300 0.022 0.000 1.025 69 I CB 2.019 40.034 38.000 0.025 0.000 1.243 69 I HN 1.052 nan 8.210 nan 0.000 0.424 70 M N 6.331 125.925 119.600 -0.010 0.000 2.322 70 M HA 0.341 4.821 4.480 -0.001 0.000 0.286 70 M C -1.800 174.461 176.300 -0.066 0.000 1.111 70 M CA -0.469 54.807 55.300 -0.040 0.000 0.941 70 M CB 1.567 34.123 32.600 -0.072 0.000 1.671 70 M HN 0.693 nan 8.290 nan 0.000 0.470 71 D N 3.000 123.355 120.400 -0.074 0.000 2.511 71 D HA 0.179 4.818 4.640 -0.001 0.000 0.283 71 D C 0.495 176.702 176.300 -0.155 0.000 1.198 71 D CA 0.030 53.976 54.000 -0.089 0.000 1.097 71 D CB 0.147 40.911 40.800 -0.060 0.000 1.160 71 D HN 0.648 nan 8.370 nan 0.000 0.589 72 E N -0.845 119.261 120.200 -0.157 0.000 2.489 72 E HA -0.076 4.274 4.350 -0.001 0.000 0.193 72 E C -0.062 176.331 176.600 -0.345 0.000 1.057 72 E CA 0.284 56.553 56.400 -0.217 0.000 0.866 72 E CB -0.550 29.064 29.700 -0.143 0.000 0.916 72 E HN 0.380 nan 8.360 nan 0.000 0.500 73 N N -0.236 118.277 118.700 -0.311 0.000 2.610 73 N HA 0.080 4.820 4.740 -0.001 0.000 0.307 73 N C -1.217 174.193 175.510 -0.166 0.000 1.813 73 N CA -0.531 52.313 53.050 -0.342 0.000 0.901 73 N CB -0.440 37.992 38.487 -0.093 0.000 1.354 73 N HN 0.039 nan 8.380 nan 0.000 0.491 74 Y N -2.602 117.671 120.300 -0.045 0.000 4.324 74 Y HA -0.352 4.198 4.550 -0.000 0.000 0.224 74 Y C -0.453 175.433 175.900 -0.022 0.000 1.113 74 Y CA 0.249 58.325 58.100 -0.040 0.000 1.887 74 Y CB -2.785 35.670 38.460 -0.009 0.000 1.602 74 Y HN 0.327 nan 8.280 nan 0.000 0.654 75 N N 1.354 120.085 118.700 0.052 0.000 2.498 75 N HA 0.723 5.463 4.740 -0.001 0.000 0.287 75 N C -0.191 175.336 175.510 0.027 0.000 1.097 75 N CA -0.344 52.734 53.050 0.047 0.000 0.973 75 N CB 1.321 39.823 38.487 0.025 0.000 1.153 75 N HN 0.395 nan 8.380 nan 0.000 0.472 76 I N -2.441 118.152 120.570 0.038 0.000 2.802 76 I HA 0.880 5.050 4.170 -0.001 0.000 0.298 76 I C -0.338 175.799 176.117 0.032 0.000 1.176 76 I CA -1.104 60.217 61.300 0.035 0.000 1.025 76 I CB 2.375 40.407 38.000 0.054 0.000 1.243 76 I HN 0.496 nan 8.210 nan 0.000 0.424 77 G N 1.577 110.394 108.800 0.029 0.000 2.696 77 G HA2 0.669 4.629 3.960 -0.001 0.000 0.295 77 G HA3 0.669 4.629 3.960 -0.001 0.000 0.295 77 G C -1.804 173.109 174.900 0.021 0.000 1.398 77 G CA -0.667 44.447 45.100 0.023 0.000 0.920 77 G HN 0.847 nan 8.290 nan 0.000 0.492 78 S N -0.915 114.790 115.700 0.008 0.000 2.535 78 S HA 0.709 5.179 4.470 -0.001 0.000 0.272 78 S C -0.993 173.601 174.600 -0.010 0.000 1.149 78 S CA -0.138 58.065 58.200 0.005 0.000 0.888 78 S CB 1.504 64.709 63.200 0.008 0.000 1.110 78 S HN 1.907 nan 8.310 nan 0.000 0.463 79 V N 0.999 120.905 119.914 -0.012 0.000 2.789 79 V HA 1.066 5.185 4.120 -0.001 0.000 0.311 79 V C -0.197 175.880 176.094 -0.028 0.000 1.073 79 V CA -0.493 61.794 62.300 -0.022 0.000 0.921 79 V CB 0.958 32.765 31.823 -0.026 0.000 1.009 79 V HN 1.454 nan 8.190 nan 0.000 0.426 80 A N 2.210 125.009 122.820 -0.036 0.000 2.449 80 A HA 0.728 5.048 4.320 -0.001 0.000 0.302 80 A C 0.194 177.741 177.584 -0.060 0.000 1.048 80 A CA -0.027 51.984 52.037 -0.044 0.000 0.708 80 A CB 1.346 20.322 19.000 -0.039 0.000 1.274 80 A HN 2.557 nan 8.150 nan 0.000 0.410 81 C N 1.540 120.793 119.300 -0.078 0.000 4.209 81 C HA -0.121 4.338 4.460 -0.001 0.000 0.305 81 C C 0.271 175.206 174.990 -0.092 0.000 1.339 81 C CA 1.148 60.100 59.018 -0.109 0.000 2.062 81 C CB -2.645 25.011 27.740 -0.141 0.000 1.307 81 C HN 0.977 nan 8.230 nan 0.000 0.706 82 M N 1.644 121.195 119.600 -0.082 0.000 2.336 82 M HA 0.569 5.049 4.480 -0.001 0.000 0.342 82 M C 0.078 176.313 176.300 -0.108 0.000 1.128 82 M CA -0.095 55.161 55.300 -0.073 0.000 1.016 82 M CB 1.035 33.599 32.600 -0.059 0.000 1.665 82 M HN 0.540 nan 8.290 nan 0.000 0.445 83 E N 1.891 122.008 120.200 -0.138 0.000 2.222 83 E HA 0.325 4.675 4.350 -0.001 0.000 0.267 83 E C -0.501 175.959 176.600 -0.234 0.000 0.963 83 E CA -0.595 55.620 56.400 -0.309 0.000 0.837 83 E CB 0.853 30.228 29.700 -0.542 0.000 1.183 83 E HN 0.881 nan 8.360 nan 0.000 0.403 84 H N -0.570 118.494 119.070 -0.010 0.000 3.631 84 H HA -0.165 4.390 4.556 -0.001 0.000 0.202 84 H C -0.350 174.969 175.328 -0.015 0.000 1.029 84 H CA 0.762 56.805 56.048 -0.009 0.000 1.208 84 H CB -1.106 28.654 29.762 -0.005 0.000 1.124 84 H HN 0.305 nan 8.280 nan 0.000 0.329 85 I N 1.623 122.218 120.570 0.042 0.000 2.389 85 I HA 0.111 4.281 4.170 -0.001 0.000 0.288 85 I C 1.644 177.761 176.117 0.001 0.000 0.999 85 I CA -0.334 60.977 61.300 0.017 0.000 1.129 85 I CB 1.724 39.687 38.000 -0.062 0.000 1.288 85 I HN 0.025 nan 8.210 nan 0.000 0.444 86 K N 5.203 125.609 120.400 0.010 0.000 2.209 86 K HA -0.007 4.313 4.320 -0.001 0.000 0.204 86 K C 0.272 176.886 176.600 0.024 0.000 1.048 86 K CA 1.212 57.503 56.287 0.006 0.000 0.940 86 K CB 0.321 32.789 32.500 -0.053 0.000 0.729 86 K HN 0.524 nan 8.250 nan 0.000 0.451 87 N N 1.660 120.380 118.700 0.033 0.000 3.012 87 N HA 0.105 4.844 4.740 -0.001 0.000 0.270 87 N C -2.307 173.181 175.510 -0.037 0.000 1.469 87 N CA -1.121 51.950 53.050 0.035 0.000 0.928 87 N CB 1.616 40.171 38.487 0.114 0.000 1.219 87 N HN 0.179 nan 8.380 nan 0.000 0.492 88 P HA -0.146 nan 4.420 nan 0.000 0.218 88 P C 1.615 178.878 177.300 -0.061 0.000 1.148 88 P CA 0.539 63.585 63.100 -0.091 0.000 0.822 88 P CB 0.646 32.311 31.700 -0.058 0.000 0.784 89 I N 0.317 120.878 120.570 -0.015 0.000 2.286 89 I HA -0.189 3.981 4.170 -0.001 0.000 0.248 89 I C 2.067 178.200 176.117 0.027 0.000 1.115 89 I CA 1.634 62.939 61.300 0.009 0.000 1.392 89 I CB -0.744 37.269 38.000 0.020 0.000 1.065 89 I HN -0.166 nan 8.210 nan 0.000 0.418 90 S N -0.702 115.027 115.700 0.048 0.000 2.414 90 S HA -0.050 4.420 4.470 -0.001 0.000 0.227 90 S C 2.006 176.658 174.600 0.087 0.000 1.022 90 S CA 1.176 59.465 58.200 0.148 0.000 0.958 90 S CB -0.199 63.200 63.200 0.333 0.000 0.797 90 S HN 0.355 nan 8.310 nan 0.000 0.493 91 V N 2.146 121.909 119.914 -0.252 0.000 2.379 91 V HA -0.117 4.002 4.120 -0.001 0.000 0.245 91 V C 2.673 178.779 176.094 0.019 0.000 1.044 91 V CA 1.496 63.597 62.300 -0.332 0.000 1.036 91 V CB -1.281 30.253 31.823 -0.481 0.000 0.664 91 V HN 0.507 nan 8.190 nan 0.000 0.453 92 A N 0.424 123.247 122.820 0.005 0.000 1.908 92 A HA -0.301 4.018 4.320 -0.001 0.000 0.218 92 A C 2.423 180.052 177.584 0.075 0.000 1.181 92 A CA 2.327 54.388 52.037 0.040 0.000 0.627 92 A CB -0.624 18.388 19.000 0.020 0.000 0.818 92 A HN 0.496 nan 8.150 nan 0.000 0.445 93 R N -0.501 120.051 120.500 0.087 0.000 2.096 93 R HA -0.102 4.237 4.340 -0.001 0.000 0.235 93 R C 2.234 178.622 176.300 0.148 0.000 1.127 93 R CA 1.451 57.611 56.100 0.100 0.000 0.968 93 R CB -0.379 29.980 30.300 0.097 0.000 0.861 93 R HN 0.456 nan 8.270 nan 0.000 0.440 94 A N 0.069 123.027 122.820 0.230 0.000 1.969 94 A HA -0.054 4.266 4.320 -0.001 0.000 0.218 94 A C 2.212 180.038 177.584 0.404 0.000 1.169 94 A CA 1.216 53.461 52.037 0.347 0.000 0.635 94 A CB -0.346 18.899 19.000 0.409 0.000 0.810 94 A HN 0.217 nan 8.150 nan 0.000 0.445 95 V N -0.093 119.981 119.914 0.267 0.000 2.287 95 V HA -0.354 3.766 4.120 -0.001 0.000 0.248 95 V C 2.571 178.656 176.094 -0.015 0.000 1.053 95 V CA 2.433 64.695 62.300 -0.064 0.000 1.027 95 V CB -0.690 31.079 31.823 -0.089 0.000 0.646 95 V HN 0.743 nan 8.190 nan 0.000 0.447 96 M N -0.102 119.523 119.600 0.040 0.000 2.065 96 M HA -0.255 4.224 4.480 -0.001 0.000 0.259 96 M C 2.183 178.508 176.300 0.041 0.000 1.071 96 M CA 2.248 57.569 55.300 0.035 0.000 1.109 96 M CB -0.220 32.406 32.600 0.043 0.000 1.313 96 M HN 0.362 nan 8.290 nan 0.000 0.408 97 E N -0.655 119.589 120.200 0.073 0.000 2.216 97 E HA -0.097 4.253 4.350 -0.001 0.000 0.192 97 E C 1.199 177.845 176.600 0.077 0.000 0.988 97 E CA 0.622 57.064 56.400 0.070 0.000 0.834 97 E CB 0.259 30.007 29.700 0.080 0.000 0.772 97 E HN 0.387 nan 8.360 nan 0.000 0.479 98 K N 0.361 120.832 120.400 0.119 0.000 2.402 98 K HA 0.112 4.431 4.320 -0.001 0.000 0.204 98 K C 0.565 177.207 176.600 0.070 0.000 1.056 98 K CA 0.317 56.688 56.287 0.139 0.000 1.069 98 K CB 1.316 33.988 32.500 0.286 0.000 0.888 98 K HN 0.134 nan 8.250 nan 0.000 0.546 99 T N -1.835 112.699 114.554 -0.034 0.000 2.901 99 T HA 0.421 4.770 4.350 -0.001 0.000 0.293 99 T C -2.344 172.253 174.700 -0.171 0.000 1.084 99 T CA -1.482 60.529 62.100 -0.149 0.000 1.008 99 T CB 2.609 71.294 68.868 -0.305 0.000 1.170 99 T HN -0.225 nan 8.240 nan 0.000 0.509 100 P HA 0.198 nan 4.420 nan 0.000 0.253 100 P C -0.275 176.851 177.300 -0.291 0.000 1.260 100 P CA 0.191 63.111 63.100 -0.301 0.000 0.800 100 P CB -0.001 31.484 31.700 -0.359 0.000 1.162 101 H N -1.379 117.639 119.070 -0.087 0.000 2.771 101 H HA 0.326 4.881 4.556 -0.001 0.000 0.344 101 H C 0.783 176.063 175.328 -0.080 0.000 1.260 101 H CA -0.703 55.294 56.048 -0.085 0.000 1.276 101 H CB 1.881 31.573 29.762 -0.117 0.000 1.881 101 H HN -0.345 nan 8.280 nan 0.000 0.615 102 V N 0.011 119.972 119.914 0.079 0.000 3.562 102 V HA 0.188 4.307 4.120 -0.001 0.000 0.270 102 V C 0.157 176.250 176.094 -0.002 0.000 1.418 102 V CA 0.425 62.740 62.300 0.026 0.000 1.033 102 V CB 0.543 32.388 31.823 0.036 0.000 0.820 102 V HN 0.575 nan 8.190 nan 0.000 0.441 103 M N 0.812 120.397 119.600 -0.025 0.000 2.277 103 M HA 0.530 5.010 4.480 -0.001 0.000 0.282 103 M C -2.515 173.737 176.300 -0.080 0.000 1.074 103 M CA -0.319 54.955 55.300 -0.044 0.000 0.954 103 M CB 2.065 34.644 32.600 -0.034 0.000 1.672 103 M HN -0.009 nan 8.290 nan 0.000 0.471 104 L N 5.524 126.702 121.223 -0.075 0.000 2.362 104 L HA 0.918 5.258 4.340 -0.001 0.000 0.271 104 L C -0.640 176.202 176.870 -0.048 0.000 1.002 104 L CA -1.107 53.687 54.840 -0.078 0.000 0.818 104 L CB 2.071 44.077 42.059 -0.087 0.000 1.298 104 L HN 0.624 nan 8.230 nan 0.000 0.420 105 V N -1.129 118.759 119.914 -0.044 0.000 3.102 105 V HA 1.019 5.139 4.120 -0.001 0.000 0.312 105 V C 0.407 176.485 176.094 -0.025 0.000 1.135 105 V CA 0.208 62.486 62.300 -0.038 0.000 1.022 105 V CB 1.155 32.950 31.823 -0.046 0.000 1.056 105 V HN 1.009 nan 8.190 nan 0.000 0.436 106 G N 1.914 110.696 108.800 -0.030 0.000 2.566 106 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.280 106 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.280 106 G C 0.304 175.210 174.900 0.009 0.000 1.225 106 G CA 0.902 45.992 45.100 -0.017 0.000 0.966 106 G HN 1.007 nan 8.290 nan 0.000 0.560 107 D N 0.753 121.169 120.400 0.026 0.000 2.149 107 D HA -0.047 4.592 4.640 -0.001 0.000 0.198 107 D C 2.541 178.871 176.300 0.049 0.000 0.990 107 D CA 2.209 56.235 54.000 0.044 0.000 0.839 107 D CB -1.025 39.803 40.800 0.046 0.000 0.948 107 D HN 0.744 nan 8.370 nan 0.000 0.460 108 G N 0.632 109.455 108.800 0.039 0.000 2.432 108 G HA2 -0.152 3.808 3.960 -0.001 0.000 0.219 108 G HA3 -0.152 3.808 3.960 -0.001 0.000 0.219 108 G C 1.705 176.654 174.900 0.081 0.000 1.135 108 G CA 1.091 46.222 45.100 0.052 0.000 0.767 108 G HN 0.403 nan 8.290 nan 0.000 0.550 109 A N 0.454 123.309 122.820 0.058 0.000 1.898 109 A HA 0.103 4.423 4.320 -0.001 0.000 0.216 109 A C 2.323 179.971 177.584 0.106 0.000 1.181 109 A CA 1.619 53.707 52.037 0.086 0.000 0.620 109 A CB -0.411 18.605 19.000 0.026 0.000 0.819 109 A HN 0.452 nan 8.150 nan 0.000 0.442 110 L N 0.216 121.478 121.223 0.064 0.000 2.017 110 L HA -0.131 4.209 4.340 -0.001 0.000 0.208 110 L C 2.240 179.156 176.870 0.077 0.000 1.073 110 L CA 2.745 57.620 54.840 0.058 0.000 0.745 110 L CB -0.768 41.335 42.059 0.072 0.000 0.894 110 L HN 0.603 nan 8.230 nan 0.000 0.432 111 E N -1.208 119.049 120.200 0.095 0.000 2.058 111 E HA -0.315 4.035 4.350 -0.001 0.000 0.194 111 E C 2.177 178.857 176.600 0.135 0.000 0.997 111 E CA 1.693 58.152 56.400 0.099 0.000 0.801 111 E CB -0.416 29.343 29.700 0.098 0.000 0.746 111 E HN 0.528 nan 8.360 nan 0.000 0.450 112 F N 1.153 121.120 119.950 0.027 0.000 2.102 112 F HA -0.109 4.418 4.527 -0.000 0.000 0.298 112 F C 2.065 177.899 175.800 0.056 0.000 1.105 112 F CA 1.606 59.629 58.000 0.038 0.000 1.239 112 F CB -0.722 38.294 39.000 0.026 0.000 0.991 112 F HN 0.091 nan 8.300 nan 0.000 0.474 113 A N 0.992 123.735 122.820 -0.129 0.000 1.892 113 A HA -0.194 4.126 4.320 -0.001 0.000 0.218 113 A C 2.342 179.938 177.584 0.020 0.000 1.188 113 A CA 2.118 54.028 52.037 -0.213 0.000 0.631 113 A CB -1.336 17.521 19.000 -0.239 0.000 0.822 113 A HN 0.524 nan 8.150 nan 0.000 0.447 114 L N 0.333 121.566 121.223 0.017 0.000 2.083 114 L HA -0.175 4.164 4.340 -0.001 0.000 0.209 114 L C 2.938 179.802 176.870 -0.009 0.000 1.083 114 L CA 1.553 56.414 54.840 0.036 0.000 0.752 114 L CB -0.553 41.524 42.059 0.031 0.000 0.899 114 L HN 0.628 nan 8.230 nan 0.000 0.433 115 S N -1.014 114.656 115.700 -0.050 0.000 2.469 115 S HA -0.166 4.303 4.470 -0.001 0.000 0.238 115 S C 1.681 176.213 174.600 -0.114 0.000 0.998 115 S CA 0.770 58.933 58.200 -0.061 0.000 0.957 115 S CB -0.125 63.063 63.200 -0.020 0.000 0.764 115 S HN 0.424 nan 8.310 nan 0.000 0.514 116 Q N 0.147 119.848 119.800 -0.164 0.000 2.247 116 Q HA 0.334 4.673 4.340 -0.001 0.000 0.204 116 Q C 1.385 177.292 176.000 -0.154 0.000 0.872 116 Q CA 0.601 56.310 55.803 -0.156 0.000 0.951 116 Q CB 0.462 29.095 28.738 -0.174 0.000 1.099 116 Q HN 0.761 nan 8.270 nan 0.000 0.501 117 G N 0.541 109.274 108.800 -0.111 0.000 2.194 117 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.236 117 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.236 117 G C -0.038 174.739 174.900 -0.205 0.000 0.987 117 G CA -0.421 44.571 45.100 -0.180 0.000 0.635 117 G HN 0.273 nan 8.290 nan 0.000 0.520 118 F N 1.076 120.966 119.950 -0.100 0.000 2.506 118 F HA 0.580 5.106 4.527 -0.001 0.000 0.351 118 F C 0.967 176.732 175.800 -0.059 0.000 1.136 118 F CA 0.057 58.012 58.000 -0.075 0.000 1.298 118 F CB 0.744 39.699 39.000 -0.075 0.000 1.145 118 F HN -0.142 nan 8.300 nan 0.000 0.593 119 K N 2.620 123.089 120.400 0.115 0.000 2.183 119 K HA 0.243 4.563 4.320 -0.001 0.000 0.274 119 K C -0.478 176.155 176.600 0.054 0.000 1.009 119 K CA -0.598 55.717 56.287 0.048 0.000 0.888 119 K CB 0.910 33.410 32.500 0.000 0.000 1.078 119 K HN 0.365 nan 8.250 nan 0.000 0.459 120 K N 2.565 122.983 120.400 0.029 0.000 2.412 120 K HA 0.055 4.375 4.320 -0.001 0.000 0.281 120 K C -0.417 176.182 176.600 -0.002 0.000 1.027 120 K CA 0.534 56.833 56.287 0.020 0.000 0.989 120 K CB 0.452 32.924 32.500 -0.047 0.000 0.935 120 K HN 0.535 nan 8.250 nan 0.000 0.475 121 E N 1.609 121.826 120.200 0.029 0.000 2.393 121 E HA 0.126 4.476 4.350 -0.001 0.000 0.273 121 E C -1.191 175.451 176.600 0.070 0.000 0.918 121 E CA -1.051 55.347 56.400 -0.003 0.000 0.773 121 E CB 1.540 31.196 29.700 -0.073 0.000 1.275 121 E HN 0.336 nan 8.360 nan 0.000 0.451 122 N N 2.092 120.828 118.700 0.059 0.000 2.420 122 N HA 0.149 4.889 4.740 -0.001 0.000 0.249 122 N C 0.024 175.634 175.510 0.166 0.000 1.033 122 N CA 0.048 53.177 53.050 0.132 0.000 0.944 122 N CB 0.598 39.146 38.487 0.101 0.000 1.113 122 N HN 0.510 nan 8.380 nan 0.000 0.502 123 L N 2.254 123.588 121.223 0.184 0.000 2.567 123 L HA 0.197 4.537 4.340 -0.001 0.000 0.225 123 L C 0.584 177.582 176.870 0.215 0.000 1.119 123 L CA -0.093 54.908 54.840 0.269 0.000 0.871 123 L CB -0.012 42.141 42.059 0.157 0.000 1.036 123 L HN 0.383 nan 8.230 nan 0.000 0.459 124 L N 1.902 123.203 121.223 0.130 0.000 2.295 124 L HA 0.204 4.544 4.340 -0.001 0.000 0.288 124 L C 0.820 177.742 176.870 0.087 0.000 1.079 124 L CA -0.055 54.822 54.840 0.063 0.000 0.830 124 L CB 0.549 42.624 42.059 0.026 0.000 1.200 124 L HN 0.073 nan 8.230 nan 0.000 0.438 125 T N 1.627 116.197 114.554 0.027 0.000 2.813 125 T HA 0.380 4.729 4.350 -0.001 0.000 0.297 125 T C 1.415 176.140 174.700 0.040 0.000 1.036 125 T CA -0.127 61.974 62.100 0.002 0.000 1.044 125 T CB 1.015 69.803 68.868 -0.132 0.000 0.993 125 T HN 0.680 nan 8.240 nan 0.000 0.535 126 A N 0.167 123.014 122.820 0.046 0.000 1.972 126 A HA -0.086 4.234 4.320 -0.001 0.000 0.219 126 A C 2.310 179.930 177.584 0.061 0.000 1.169 126 A CA 1.837 53.910 52.037 0.061 0.000 0.635 126 A CB -1.067 17.964 19.000 0.051 0.000 0.810 126 A HN 1.052 nan 8.150 nan 0.000 0.446 127 E N -0.156 120.064 120.200 0.034 0.000 2.031 127 E HA -0.156 4.194 4.350 -0.001 0.000 0.193 127 E C 2.100 178.742 176.600 0.069 0.000 0.994 127 E CA 1.445 57.866 56.400 0.036 0.000 0.800 127 E CB -0.144 29.556 29.700 0.001 0.000 0.752 127 E HN 0.517 nan 8.360 nan 0.000 0.447 128 S N 0.349 116.083 115.700 0.057 0.000 2.399 128 S HA -0.169 4.300 4.470 -0.001 0.000 0.231 128 S C 1.781 176.504 174.600 0.204 0.000 1.022 128 S CA 1.126 59.384 58.200 0.098 0.000 0.983 128 S CB -0.203 63.014 63.200 0.028 0.000 0.803 128 S HN 0.344 nan 8.310 nan 0.000 0.480 129 E N 1.236 121.553 120.200 0.194 0.000 2.072 129 E HA -0.172 4.177 4.350 -0.001 0.000 0.191 129 E C 2.151 178.933 176.600 0.303 0.000 0.985 129 E CA 0.943 57.529 56.400 0.309 0.000 0.801 129 E CB -0.062 29.775 29.700 0.228 0.000 0.750 129 E HN 0.357 nan 8.360 nan 0.000 0.452 130 K N 0.613 121.121 120.400 0.180 0.000 2.009 130 K HA -0.215 4.105 4.320 -0.001 0.000 0.210 130 K C 1.970 178.650 176.600 0.133 0.000 1.049 130 K CA 1.850 58.209 56.287 0.121 0.000 0.929 130 K CB -0.037 32.513 32.500 0.083 0.000 0.714 130 K HN 0.142 nan 8.250 nan 0.000 0.440 131 E N -0.571 119.734 120.200 0.176 0.000 2.110 131 E HA -0.229 4.121 4.350 -0.001 0.000 0.193 131 E C 1.718 178.486 176.600 0.280 0.000 0.988 131 E CA 1.368 57.894 56.400 0.210 0.000 0.804 131 E CB -0.246 29.602 29.700 0.246 0.000 0.745 131 E HN 0.488 nan 8.360 nan 0.000 0.458 132 W N 2.237 123.645 121.300 0.180 0.000 2.379 132 W HA -0.127 4.533 4.660 -0.001 0.000 0.307 132 W C 1.734 178.327 176.519 0.124 0.000 1.200 132 W CA 1.286 58.731 57.345 0.167 0.000 1.297 132 W CB -0.057 29.532 29.460 0.216 0.000 1.140 132 W HN -0.190 nan 8.180 nan 0.000 0.507 133 K N -0.132 120.112 120.400 -0.259 0.000 2.097 133 K HA -0.240 4.080 4.320 -0.001 0.000 0.206 133 K C 1.913 178.353 176.600 -0.267 0.000 1.049 133 K CA 1.771 57.776 56.287 -0.470 0.000 0.933 133 K CB -0.339 32.009 32.500 -0.253 0.000 0.717 133 K HN 0.037 nan 8.250 nan 0.000 0.442 134 E N 0.521 120.655 120.200 -0.110 0.000 2.051 134 E HA -0.219 4.130 4.350 -0.001 0.000 0.192 134 E C 1.622 178.161 176.600 -0.102 0.000 0.991 134 E CA 1.397 57.751 56.400 -0.078 0.000 0.799 134 E CB -0.384 29.313 29.700 -0.004 0.000 0.748 134 E HN 0.384 nan 8.360 nan 0.000 0.449 135 W N 0.999 122.136 121.300 -0.271 0.000 2.342 135 W HA -0.074 4.586 4.660 -0.001 0.000 0.297 135 W C 0.391 176.700 176.519 -0.351 0.000 1.213 135 W CA 0.954 58.084 57.345 -0.359 0.000 1.251 135 W CB -0.150 28.857 29.460 -0.756 0.000 1.136 135 W HN 0.018 nan 8.180 nan 0.000 0.526 142 K N 6.891 127.396 120.400 0.176 0.000 2.592 142 K HA 0.384 4.704 4.320 -0.001 0.000 0.212 142 K C -2.507 174.078 176.600 -0.025 0.000 1.013 142 K CA -1.630 54.659 56.287 0.004 0.000 1.034 142 K CB 1.401 33.952 32.500 0.084 0.000 1.292 142 K HN 0.230 nan 8.250 nan 0.000 0.521 143 P HA 0.001 nan 4.420 nan 0.000 0.232 143 P C 0.036 177.404 177.300 0.114 0.000 1.738 143 P CA -0.154 62.915 63.100 -0.051 0.000 0.948 143 P CB -0.693 30.916 31.700 -0.151 0.000 1.943 144 I N -2.388 118.230 120.570 0.081 0.000 3.112 144 I HA 0.129 4.299 4.170 -0.001 0.000 0.284 144 I C 0.270 176.460 176.117 0.123 0.000 1.227 144 I CA -0.720 60.637 61.300 0.094 0.000 1.369 144 I CB 0.260 38.294 38.000 0.058 0.000 1.376 144 I HN -0.275 nan 8.210 nan 0.000 0.608 145 V N 3.665 123.658 119.914 0.132 0.000 2.572 145 V HA 0.133 4.253 4.120 -0.001 0.000 0.291 145 V C 0.137 176.261 176.094 0.049 0.000 1.039 145 V CA 0.148 62.519 62.300 0.117 0.000 1.055 145 V CB 0.299 32.187 31.823 0.108 0.000 0.969 145 V HN 0.848 nan 8.190 nan 0.000 0.482 146 N N 4.110 122.824 118.700 0.023 0.000 2.599 146 N HA 0.245 4.984 4.740 -0.001 0.000 0.283 146 N C 0.267 175.769 175.510 -0.013 0.000 1.160 146 N CA -0.646 52.399 53.050 -0.008 0.000 0.869 146 N CB 1.514 39.981 38.487 -0.033 0.000 1.448 146 N HN 0.573 nan 8.380 nan 0.000 0.535 147 I N -0.483 120.091 120.570 0.006 0.000 3.001 147 I HA 0.111 4.280 4.170 -0.001 0.000 0.268 147 I C 0.701 176.809 176.117 -0.016 0.000 1.267 147 I CA 0.853 62.181 61.300 0.046 0.000 1.472 147 I CB 0.220 38.250 38.000 0.050 0.000 1.089 147 I HN 0.193 nan 8.210 nan 0.000 0.468 148 E N 1.564 121.699 120.200 -0.108 0.000 2.427 148 E HA -0.026 4.324 4.350 -0.001 0.000 0.196 148 E C 0.196 176.489 176.600 -0.511 0.000 1.028 148 E CA 0.249 56.498 56.400 -0.252 0.000 0.864 148 E CB -0.518 29.073 29.700 -0.183 0.000 0.813 148 E HN 0.517 nan 8.360 nan 0.000 0.514 149 N N 1.871 120.357 118.700 -0.355 0.000 2.415 149 N HA -0.043 4.696 4.740 -0.001 0.000 0.246 149 N C -1.021 174.152 175.510 -0.562 0.000 1.078 149 N CA -0.126 52.684 53.050 -0.400 0.000 0.942 149 N CB 0.083 38.437 38.487 -0.222 0.000 1.140 149 N HN -0.133 nan 8.380 nan 0.000 0.501 150 H N 2.192 120.802 119.070 -0.768 0.000 2.882 150 H HA 0.090 4.645 4.556 -0.001 0.000 0.258 150 H C 0.413 175.248 175.328 -0.821 0.000 1.579 150 H CA -0.554 54.559 56.048 -1.558 0.000 1.340 150 H CB 0.049 28.882 29.762 -1.548 0.000 1.645 150 H HN 0.688 nan 8.280 nan 0.000 0.541 151 D N 0.297 120.403 120.400 -0.490 0.000 2.264 151 D HA -0.073 4.567 4.640 -0.001 0.000 0.208 151 D C 0.001 176.382 176.300 0.135 0.000 0.966 151 D CA 0.622 54.582 54.000 -0.067 0.000 0.864 151 D CB 0.421 41.208 40.800 -0.020 0.000 0.933 151 D HN 0.208 nan 8.370 nan 0.000 0.499 152 T N -0.429 114.342 114.554 0.361 0.000 2.923 152 T HA 0.390 4.739 4.350 -0.001 0.000 0.311 152 T C -1.149 173.896 174.700 0.574 0.000 1.183 152 T CA -0.755 61.572 62.100 0.378 0.000 1.020 152 T CB 2.160 71.213 68.868 0.308 0.000 1.165 152 T HN 0.132 nan 8.240 nan 0.000 0.482 153 I N 2.012 122.790 120.570 0.347 0.000 2.362 153 I HA 0.700 4.870 4.170 -0.001 0.000 0.289 153 I C 0.113 176.336 176.117 0.177 0.000 0.994 153 I CA -0.287 61.191 61.300 0.296 0.000 1.158 153 I CB 0.612 38.556 38.000 -0.094 0.000 1.315 153 I HN 0.778 nan 8.210 nan 0.000 0.451 154 G N 7.525 116.443 108.800 0.197 0.000 2.416 154 G HA2 0.634 4.594 3.960 -0.001 0.000 0.329 154 G HA3 0.634 4.594 3.960 -0.001 0.000 0.329 154 G C -1.278 173.689 174.900 0.111 0.000 1.173 154 G CA -0.684 44.495 45.100 0.132 0.000 0.929 154 G HN 0.619 nan 8.290 nan 0.000 0.475 155 M N 2.824 122.471 119.600 0.079 0.000 2.324 155 M HA 0.635 5.114 4.480 -0.001 0.000 0.288 155 M C -1.501 174.832 176.300 0.055 0.000 1.097 155 M CA -0.947 54.392 55.300 0.066 0.000 0.928 155 M CB 2.054 34.683 32.600 0.048 0.000 1.648 155 M HN 0.573 nan 8.290 nan 0.000 0.460 156 I N 1.748 122.351 120.570 0.054 0.000 2.608 156 I HA 1.024 5.194 4.170 -0.001 0.000 0.295 156 I C -1.236 174.907 176.117 0.043 0.000 1.049 156 I CA -0.725 60.600 61.300 0.042 0.000 1.063 156 I CB 2.053 40.080 38.000 0.044 0.000 1.248 156 I HN 0.763 nan 8.210 nan 0.000 0.424 157 A N 5.103 127.942 122.820 0.032 0.000 2.539 157 A HA 0.830 5.149 4.320 -0.001 0.000 0.296 157 A C -1.833 175.766 177.584 0.026 0.000 1.073 157 A CA -0.593 51.469 52.037 0.041 0.000 0.700 157 A CB 2.056 21.079 19.000 0.038 0.000 1.296 157 A HN 0.781 nan 8.150 nan 0.000 0.405 158 L N 2.194 123.442 121.223 0.040 0.000 2.325 158 L HA 0.640 4.979 4.340 -0.001 0.000 0.281 158 L C -0.428 176.452 176.870 0.016 0.000 1.004 158 L CA -0.305 54.550 54.840 0.025 0.000 0.823 158 L CB 1.268 43.354 42.059 0.045 0.000 1.236 158 L HN 0.877 nan 8.230 nan 0.000 0.415 159 D N 3.726 124.117 120.400 -0.015 0.000 2.511 159 D HA 0.381 5.020 4.640 -0.001 0.000 0.276 159 D C 0.981 177.255 176.300 -0.043 0.000 1.220 159 D CA 0.043 54.016 54.000 -0.044 0.000 1.077 159 D CB 0.626 41.389 40.800 -0.061 0.000 1.126 159 D HN 0.509 nan 8.370 nan 0.000 0.583 160 A N -1.151 121.626 122.820 -0.071 0.000 2.070 160 A HA -0.168 4.151 4.320 -0.001 0.000 0.220 160 A C 1.912 179.473 177.584 -0.039 0.000 1.159 160 A CA 1.224 53.226 52.037 -0.058 0.000 0.656 160 A CB -0.766 18.185 19.000 -0.081 0.000 0.800 160 A HN 0.576 nan 8.150 nan 0.000 0.453 161 Q N -1.734 118.042 119.800 -0.040 0.000 2.425 161 Q HA 0.231 4.571 4.340 -0.001 0.000 0.204 161 Q C 1.020 177.005 176.000 -0.024 0.000 0.933 161 Q CA 0.350 56.135 55.803 -0.031 0.000 0.939 161 Q CB 0.173 28.890 28.738 -0.036 0.000 1.044 161 Q HN 0.857 nan 8.270 nan 0.000 0.513 162 G N 1.572 110.359 108.800 -0.021 0.000 2.132 162 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.228 162 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.228 162 G C -0.321 174.565 174.900 -0.023 0.000 1.000 162 G CA -0.209 44.883 45.100 -0.013 0.000 0.693 162 G HN 0.196 nan 8.290 nan 0.000 0.515 163 N N -0.224 118.455 118.700 -0.033 0.000 2.443 163 N HA 0.703 5.443 4.740 -0.001 0.000 0.295 163 N C 0.232 175.714 175.510 -0.048 0.000 1.076 163 N CA -0.371 52.649 53.050 -0.050 0.000 0.919 163 N CB 1.530 39.982 38.487 -0.058 0.000 1.176 163 N HN 0.255 nan 8.380 nan 0.000 0.487 164 L N 0.712 121.896 121.223 -0.065 0.000 2.360 164 L HA 0.594 4.933 4.340 -0.001 0.000 0.271 164 L C 0.266 177.090 176.870 -0.076 0.000 1.057 164 L CA -0.201 54.603 54.840 -0.060 0.000 0.803 164 L CB 1.277 43.296 42.059 -0.067 0.000 1.207 164 L HN 0.417 nan 8.230 nan 0.000 0.445 165 S N -0.262 115.405 115.700 -0.055 0.000 2.587 165 S HA 0.837 5.307 4.470 -0.001 0.000 0.269 165 S C -0.729 173.853 174.600 -0.030 0.000 1.154 165 S CA -0.588 57.578 58.200 -0.058 0.000 0.824 165 S CB 2.118 65.290 63.200 -0.047 0.000 1.118 165 S HN 0.878 nan 8.310 nan 0.000 0.462 166 G N -0.233 108.553 108.800 -0.024 0.000 2.692 166 G HA2 0.817 4.777 3.960 -0.001 0.000 0.291 166 G HA3 0.817 4.777 3.960 -0.001 0.000 0.291 166 G C -1.772 173.136 174.900 0.014 0.000 1.423 166 G CA -0.170 44.932 45.100 0.003 0.000 0.843 166 G HN 1.038 nan 8.290 nan 0.000 0.486 167 A N -1.031 121.807 122.820 0.030 0.000 2.515 167 A HA 0.783 5.103 4.320 -0.001 0.000 0.298 167 A C -1.131 176.482 177.584 0.048 0.000 1.059 167 A CA -0.544 51.513 52.037 0.033 0.000 0.698 167 A CB 1.654 20.669 19.000 0.026 0.000 1.289 167 A HN 1.847 nan 8.150 nan 0.000 0.404 168 C N 0.976 120.306 119.300 0.050 0.000 2.608 168 C HA 0.912 5.371 4.460 -0.001 0.000 0.325 168 C C -0.326 174.695 174.990 0.051 0.000 1.147 168 C CA 0.341 59.398 59.018 0.065 0.000 1.359 168 C CB 0.774 28.562 27.740 0.079 0.000 1.912 168 C HN 1.278 nan 8.230 nan 0.000 0.466 169 T N 3.043 117.628 114.554 0.052 0.000 2.923 169 T HA 0.777 5.127 4.350 -0.001 0.000 0.311 169 T C -0.979 173.750 174.700 0.048 0.000 1.183 169 T CA -0.054 62.066 62.100 0.034 0.000 1.020 169 T CB 1.914 70.790 68.868 0.013 0.000 1.165 169 T HN 0.980 nan 8.240 nan 0.000 0.482 170 T N 0.549 115.122 114.554 0.032 0.000 2.802 170 T HA 0.523 4.872 4.350 -0.001 0.000 0.311 170 T C 0.631 175.329 174.700 -0.003 0.000 1.405 170 T CA 0.126 62.246 62.100 0.033 0.000 1.016 170 T CB 1.241 70.136 68.868 0.044 0.000 1.352 170 T HN 0.751 nan 8.240 nan 0.000 0.498 171 S N 0.772 116.460 115.700 -0.019 0.000 2.540 171 S HA 0.559 5.028 4.470 -0.001 0.000 0.218 171 S C 1.295 175.847 174.600 -0.081 0.000 0.977 171 S CA 0.494 58.660 58.200 -0.057 0.000 0.918 171 S CB -0.449 62.709 63.200 -0.069 0.000 0.806 171 S HN 1.849 nan 8.310 nan 0.000 0.496 172 G N 2.342 111.109 108.800 -0.056 0.000 2.693 172 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.226 172 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.226 172 G C -0.332 174.518 174.900 -0.084 0.000 1.354 172 G CA -0.404 44.663 45.100 -0.056 0.000 0.873 172 G HN 0.296 nan 8.290 nan 0.000 0.562 173 M N 1.021 120.588 119.600 -0.055 0.000 2.268 173 M HA 0.473 4.953 4.480 -0.001 0.000 0.349 173 M C 1.253 177.469 176.300 -0.140 0.000 1.485 173 M CA 0.125 55.405 55.300 -0.032 0.000 1.094 173 M CB -0.125 32.555 32.600 0.134 0.000 1.843 173 M HN 1.547 nan 8.290 nan 0.000 0.460 174 A N 4.613 127.281 122.820 -0.253 0.000 2.566 174 A HA 0.143 4.463 4.320 -0.001 0.000 0.245 174 A C -0.152 177.029 177.584 -0.672 0.000 1.056 174 A CA 0.062 51.703 52.037 -0.661 0.000 0.757 174 A CB -0.672 17.825 19.000 -0.838 0.000 0.979 174 A HN 0.849 nan 8.150 nan 0.000 0.508 175 Y N -0.904 119.130 120.300 -0.443 0.000 4.272 175 Y HA -0.269 4.281 4.550 -0.001 0.000 0.232 175 Y C 0.997 176.345 175.900 -0.919 0.000 1.149 175 Y CA 0.798 58.431 58.100 -0.780 0.000 1.961 175 Y CB -2.701 34.895 38.460 -1.440 0.000 1.611 175 Y HN 0.921 nan 8.280 nan 0.000 0.682 176 K N -0.114 119.936 120.400 -0.585 0.000 2.286 176 K HA 0.345 4.665 4.320 -0.001 0.000 0.256 176 K C 0.499 176.901 176.600 -0.331 0.000 0.999 176 K CA -0.459 55.513 56.287 -0.525 0.000 0.908 176 K CB 0.655 33.036 32.500 -0.199 0.000 0.981 176 K HN 0.269 nan 8.250 nan 0.000 0.500 177 M N 1.882 121.363 119.600 -0.199 0.000 2.248 177 M HA -0.019 4.460 4.480 -0.001 0.000 0.337 177 M C 0.226 176.501 176.300 -0.042 0.000 1.121 177 M CA -0.053 55.211 55.300 -0.060 0.000 1.155 177 M CB 0.147 32.748 32.600 0.001 0.000 1.514 177 M HN 0.615 nan 8.290 nan 0.000 0.452 178 H N 1.185 120.224 119.070 -0.051 0.000 3.070 178 H HA 0.188 4.744 4.556 -0.001 0.000 0.313 178 H C 1.011 176.316 175.328 -0.039 0.000 0.997 178 H CA 1.822 57.839 56.048 -0.052 0.000 1.438 178 H CB 0.182 29.925 29.762 -0.032 0.000 1.455 178 H HN 0.768 nan 8.280 nan 0.000 0.575 179 G N 4.122 112.558 108.800 -0.607 0.000 2.176 179 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.232 179 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.232 179 G C 0.572 175.359 174.900 -0.188 0.000 0.986 179 G CA 0.010 44.884 45.100 -0.377 0.000 0.643 179 G HN 0.801 nan 8.290 nan 0.000 0.522 180 R N 0.817 121.227 120.500 -0.150 0.000 2.489 180 R HA 0.452 4.791 4.340 -0.001 0.000 0.287 180 R C -0.594 175.661 176.300 -0.075 0.000 1.053 180 R CA 0.249 56.302 56.100 -0.078 0.000 1.036 180 R CB 0.726 30.996 30.300 -0.051 0.000 0.966 180 R HN 0.230 nan 8.270 nan 0.000 0.432 181 V N 4.427 124.315 119.914 -0.043 0.000 2.495 181 V HA 0.464 4.583 4.120 -0.001 0.000 0.298 181 V C 0.939 177.030 176.094 -0.006 0.000 1.031 181 V CA -0.469 61.811 62.300 -0.033 0.000 0.871 181 V CB 1.696 33.500 31.823 -0.032 0.000 0.988 181 V HN 0.984 nan 8.190 nan 0.000 0.432 182 G N 2.170 110.970 108.800 0.001 0.000 2.695 182 G HA2 0.270 4.230 3.960 -0.001 0.000 0.213 182 G HA3 0.270 4.230 3.960 -0.001 0.000 0.213 182 G C 0.585 175.501 174.900 0.026 0.000 1.406 182 G CA 0.449 45.561 45.100 0.020 0.000 1.049 182 G HN 0.705 nan 8.290 nan 0.000 0.573 183 D N -1.086 119.336 120.400 0.037 0.000 2.305 183 D HA -0.034 4.605 4.640 -0.001 0.000 0.206 183 D C 2.090 178.423 176.300 0.054 0.000 0.974 183 D CA 0.889 54.918 54.000 0.049 0.000 0.871 183 D CB -0.289 40.545 40.800 0.058 0.000 0.947 183 D HN 0.194 nan 8.370 nan 0.000 0.516 184 S N 1.413 117.142 115.700 0.048 0.000 2.419 184 S HA -0.040 4.429 4.470 -0.001 0.000 0.233 184 S C -0.864 173.765 174.600 0.048 0.000 1.016 184 S CA 1.119 59.352 58.200 0.056 0.000 0.974 184 S CB -0.707 62.524 63.200 0.052 0.000 0.786 184 S HN 0.457 nan 8.310 nan 0.000 0.492 185 P HA 0.285 nan 4.420 nan 0.000 0.267 185 P C -0.086 177.235 177.300 0.036 0.000 1.289 185 P CA 0.260 63.376 63.100 0.027 0.000 0.866 185 P CB 0.030 31.735 31.700 0.008 0.000 1.309 186 I N 1.955 122.553 120.570 0.047 0.000 2.304 186 I HA 0.207 4.376 4.170 -0.001 0.000 0.291 186 I C 0.801 176.968 176.117 0.083 0.000 1.018 186 I CA -1.042 60.289 61.300 0.051 0.000 1.260 186 I CB 1.153 39.177 38.000 0.040 0.000 1.390 186 I HN -0.233 nan 8.210 nan 0.000 0.475 187 I N 5.753 126.380 120.570 0.095 0.000 2.618 187 I HA 0.081 4.250 4.170 -0.001 0.000 0.284 187 I C 1.405 177.616 176.117 0.157 0.000 1.146 187 I CA 0.956 62.357 61.300 0.167 0.000 1.425 187 I CB 0.253 38.357 38.000 0.174 0.000 1.383 187 I HN 0.991 nan 8.210 nan 0.000 0.562 188 G N 4.716 113.656 108.800 0.233 0.000 2.234 188 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.235 188 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.235 188 G C 0.706 175.665 174.900 0.098 0.000 0.997 188 G CA 0.627 45.771 45.100 0.075 0.000 0.623 188 G HN 0.803 nan 8.290 nan 0.000 0.514 189 A N -0.083 122.808 122.820 0.118 0.000 2.121 189 A HA 0.684 5.003 4.320 -0.001 0.000 0.215 189 A C 2.504 180.187 177.584 0.165 0.000 1.861 189 A CA 1.443 53.556 52.037 0.127 0.000 0.850 189 A CB -0.890 18.163 19.000 0.087 0.000 1.346 189 A HN 1.433 nan 8.150 nan 0.000 0.597 190 G N -1.079 107.801 108.800 0.135 0.000 2.448 190 G HA2 0.310 4.269 3.960 -0.001 0.000 0.218 190 G HA3 0.310 4.269 3.960 -0.001 0.000 0.218 190 G C 0.234 175.230 174.900 0.161 0.000 1.135 190 G CA 1.439 46.619 45.100 0.133 0.000 0.784 190 G HN 0.633 nan 8.290 nan 0.000 0.543 191 L N -1.614 119.717 121.223 0.180 0.000 2.513 191 L HA 0.790 5.130 4.340 -0.001 0.000 0.261 191 L C -2.227 174.811 176.870 0.280 0.000 0.945 191 L CA -1.110 53.841 54.840 0.186 0.000 0.848 191 L CB 2.282 44.413 42.059 0.121 0.000 1.334 191 L HN -0.022 nan 8.230 nan 0.000 0.407 192 F N 4.342 124.341 119.950 0.081 0.000 2.628 192 F HA 0.799 5.326 4.527 -0.001 0.000 0.309 192 F C -1.656 174.183 175.800 0.065 0.000 1.108 192 F CA -0.585 57.468 58.000 0.087 0.000 0.971 192 F CB 2.106 41.180 39.000 0.123 0.000 1.279 192 F HN 0.219 nan 8.300 nan 0.000 0.441 193 V N 4.597 124.029 119.914 -0.803 0.000 2.569 193 V HA 0.371 4.490 4.120 -0.001 0.000 0.301 193 V C -1.573 174.146 176.094 -0.625 0.000 1.044 193 V CA -0.679 61.336 62.300 -0.475 0.000 0.874 193 V CB 1.752 33.403 31.823 -0.287 0.000 1.002 193 V HN 0.661 nan 8.190 nan 0.000 0.424 194 D N 3.470 123.677 120.400 -0.322 0.000 2.481 194 D HA 0.255 4.895 4.640 -0.001 0.000 0.246 194 D C 0.624 176.848 176.300 -0.125 0.000 1.109 194 D CA -0.401 53.504 54.000 -0.158 0.000 0.845 194 D CB 1.832 42.691 40.800 0.097 0.000 1.160 194 D HN 0.416 nan 8.370 nan 0.000 0.534 195 N N 2.654 121.228 118.700 -0.209 0.000 2.453 195 N HA -0.100 4.640 4.740 -0.001 0.000 0.183 195 N C 0.928 176.397 175.510 -0.068 0.000 1.041 195 N CA 0.959 53.916 53.050 -0.156 0.000 0.900 195 N CB 0.283 38.633 38.487 -0.228 0.000 0.961 195 N HN 0.520 nan 8.380 nan 0.000 0.443 196 E N -1.114 119.076 120.200 -0.017 0.000 2.435 196 E HA 0.068 4.417 4.350 -0.001 0.000 0.195 196 E C 1.009 177.622 176.600 0.021 0.000 1.029 196 E CA 0.405 56.816 56.400 0.019 0.000 0.865 196 E CB 0.535 30.271 29.700 0.060 0.000 0.833 196 E HN 0.481 nan 8.360 nan 0.000 0.510 197 I N -1.145 119.437 120.570 0.020 0.000 3.623 197 I HA 0.280 4.449 4.170 -0.001 0.000 0.253 197 I C 1.045 177.171 176.117 0.015 0.000 1.144 197 I CA 0.220 61.535 61.300 0.025 0.000 1.461 197 I CB 1.054 39.084 38.000 0.050 0.000 1.575 197 I HN 0.048 nan 8.210 nan 0.000 0.445 198 G N 0.441 109.246 108.800 0.008 0.000 2.327 198 G HA2 0.616 4.576 3.960 -0.001 0.000 0.291 198 G HA3 0.616 4.576 3.960 -0.001 0.000 0.291 198 G C -2.138 172.762 174.900 0.001 0.000 1.290 198 G CA 0.053 45.158 45.100 0.009 0.000 0.857 198 G HN 0.421 nan 8.290 nan 0.000 0.520 199 A N -1.353 121.475 122.820 0.014 0.000 2.515 199 A HA 1.144 5.464 4.320 -0.001 0.000 0.296 199 A C -0.243 177.374 177.584 0.054 0.000 1.094 199 A CA 0.293 52.339 52.037 0.015 0.000 0.718 199 A CB 1.589 20.584 19.000 -0.009 0.000 1.307 199 A HN 2.612 nan 8.150 nan 0.000 0.408 200 A N 0.210 123.083 122.820 0.088 0.000 2.574 200 A HA 0.891 5.210 4.320 -0.001 0.000 0.297 200 A C -0.498 177.178 177.584 0.153 0.000 1.062 200 A CA -0.031 52.070 52.037 0.108 0.000 0.686 200 A CB 1.267 20.317 19.000 0.083 0.000 1.285 200 A HN 1.605 nan 8.150 nan 0.000 0.403 201 T N -0.236 114.420 114.554 0.171 0.000 2.906 201 T HA 0.878 5.228 4.350 -0.001 0.000 0.295 201 T C -0.138 174.689 174.700 0.211 0.000 1.075 201 T CA -0.081 62.125 62.100 0.178 0.000 1.005 201 T CB 1.826 70.770 68.868 0.128 0.000 1.136 201 T HN 1.912 nan 8.240 nan 0.000 0.498 202 A N 1.254 124.162 122.820 0.146 0.000 2.384 202 A HA 0.996 5.315 4.320 -0.001 0.000 0.312 202 A C 0.109 177.645 177.584 -0.081 0.000 1.113 202 A CA -0.793 51.216 52.037 -0.047 0.000 0.779 202 A CB 1.432 20.399 19.000 -0.055 0.000 1.307 202 A HN 1.257 nan 8.150 nan 0.000 0.436 203 T N -2.319 112.101 114.554 -0.225 0.000 2.865 203 T HA 0.900 5.250 4.350 -0.001 0.000 0.294 203 T C 0.337 174.960 174.700 -0.128 0.000 1.119 203 T CA 0.181 62.244 62.100 -0.061 0.000 1.007 203 T CB 1.258 70.140 68.868 0.023 0.000 1.225 203 T HN 2.690 nan 8.240 nan 0.000 0.515 204 G N 0.784 109.584 108.800 -0.002 0.000 2.384 204 G HA2 -0.020 3.940 3.960 -0.001 0.000 0.200 204 G HA3 -0.020 3.940 3.960 -0.001 0.000 0.200 204 G C -1.041 173.794 174.900 -0.109 0.000 1.205 204 G CA -0.584 44.476 45.100 -0.067 0.000 1.116 204 G HN 1.172 nan 8.290 nan 0.000 0.547 205 H N 1.530 120.589 119.070 -0.019 0.000 3.157 205 H HA 0.415 4.971 4.556 -0.001 0.000 0.260 205 H C 1.701 177.024 175.328 -0.008 0.000 1.232 205 H CA 0.966 57.011 56.048 -0.006 0.000 1.488 205 H CB 0.939 30.694 29.762 -0.012 0.000 1.548 205 H HN 0.912 nan 8.280 nan 0.000 0.487 206 G N 2.892 111.735 108.800 0.073 0.000 2.469 206 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.220 206 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.220 206 G C 1.499 176.439 174.900 0.065 0.000 1.136 206 G CA 0.631 45.764 45.100 0.054 0.000 0.759 206 G HN 0.496 nan 8.290 nan 0.000 0.562 207 E N 0.597 120.845 120.200 0.080 0.000 2.130 207 E HA -0.104 4.246 4.350 -0.001 0.000 0.196 207 E C 2.502 179.136 176.600 0.058 0.000 0.998 207 E CA 1.209 57.648 56.400 0.065 0.000 0.806 207 E CB -0.055 29.685 29.700 0.067 0.000 0.738 207 E HN 0.376 nan 8.360 nan 0.000 0.459 208 E N -0.287 119.951 120.200 0.064 0.000 2.216 208 E HA -0.040 4.310 4.350 -0.001 0.000 0.192 208 E C 2.143 178.784 176.600 0.069 0.000 0.988 208 E CA 0.421 56.853 56.400 0.054 0.000 0.834 208 E CB -0.101 29.627 29.700 0.046 0.000 0.772 208 E HN 0.163 nan 8.360 nan 0.000 0.479 209 V N 1.353 121.309 119.914 0.069 0.000 2.407 209 V HA -0.156 3.963 4.120 -0.001 0.000 0.245 209 V C 2.343 178.500 176.094 0.104 0.000 1.041 209 V CA 0.989 63.354 62.300 0.108 0.000 1.040 209 V CB -0.354 31.513 31.823 0.073 0.000 0.671 209 V HN 0.167 nan 8.190 nan 0.000 0.455 210 I N 0.119 120.733 120.570 0.073 0.000 2.163 210 I HA -0.293 3.877 4.170 -0.001 0.000 0.243 210 I C 2.737 178.883 176.117 0.047 0.000 1.085 210 I CA 1.964 63.297 61.300 0.056 0.000 1.347 210 I CB -0.495 37.531 38.000 0.042 0.000 1.044 210 I HN 0.242 nan 8.210 nan 0.000 0.408 211 R N 0.882 121.410 120.500 0.047 0.000 2.117 211 R HA -0.211 4.128 4.340 -0.001 0.000 0.243 211 R C 1.920 178.243 176.300 0.039 0.000 1.143 211 R CA 2.202 58.324 56.100 0.037 0.000 0.968 211 R CB -0.274 30.048 30.300 0.036 0.000 0.863 211 R HN 0.523 nan 8.270 nan 0.000 0.444 212 T N -3.181 111.408 114.554 0.059 0.000 3.054 212 T HA 0.180 4.530 4.350 -0.001 0.000 0.255 212 T C 0.550 175.281 174.700 0.051 0.000 1.035 212 T CA 0.204 62.338 62.100 0.057 0.000 0.941 212 T CB 0.482 69.400 68.868 0.085 0.000 1.026 212 T HN 0.017 nan 8.240 nan 0.000 0.533 213 V N 1.334 121.283 119.914 0.057 0.000 5.691 213 V HA -0.249 3.870 4.120 -0.001 0.000 0.288 213 V C 1.953 178.082 176.094 0.059 0.000 0.615 213 V CA 0.440 62.769 62.300 0.048 0.000 0.619 213 V CB -2.727 29.103 31.823 0.011 0.000 0.296 213 V HN 0.700 nan 8.190 nan 0.000 0.834 214 G N 0.450 109.329 108.800 0.132 0.000 2.491 214 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.218 214 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.218 214 G C 1.257 176.110 174.900 -0.079 0.000 1.180 214 G CA 1.594 46.782 45.100 0.147 0.000 0.774 214 G HN 0.608 nan 8.290 nan 0.000 0.562 215 T N -0.835 113.779 114.554 0.100 0.000 2.985 215 T HA -0.013 4.337 4.350 -0.001 0.000 0.266 215 T C 2.024 176.751 174.700 0.046 0.000 1.076 215 T CA 1.260 63.404 62.100 0.074 0.000 1.135 215 T CB -0.182 68.837 68.868 0.252 0.000 0.890 215 T HN 0.493 nan 8.240 nan 0.000 0.480 216 H N 0.581 119.565 119.070 -0.143 0.000 2.389 216 H HA 0.066 4.622 4.556 -0.001 0.000 0.299 216 H C 1.959 177.137 175.328 -0.249 0.000 1.081 216 H CA 1.193 56.995 56.048 -0.411 0.000 1.345 216 H CB -0.396 29.029 29.762 -0.562 0.000 1.393 216 H HN 0.222 nan 8.280 nan 0.000 0.520 217 L N -0.191 120.900 121.223 -0.219 0.000 2.046 217 L HA -0.109 4.230 4.340 -0.001 0.000 0.208 217 L C 2.235 178.937 176.870 -0.279 0.000 1.077 217 L CA 1.333 56.022 54.840 -0.251 0.000 0.747 217 L CB -0.808 41.141 42.059 -0.183 0.000 0.896 217 L HN 0.216 nan 8.230 nan 0.000 0.432 218 V N -1.120 118.606 119.914 -0.313 0.000 2.287 218 V HA -0.288 3.831 4.120 -0.001 0.000 0.248 218 V C 2.506 178.501 176.094 -0.166 0.000 1.053 218 V CA 1.761 63.886 62.300 -0.291 0.000 1.027 218 V CB -0.515 31.088 31.823 -0.367 0.000 0.646 218 V HN 0.353 nan 8.190 nan 0.000 0.447 219 V N -0.144 119.710 119.914 -0.100 0.000 2.427 219 V HA -0.221 3.899 4.120 -0.001 0.000 0.248 219 V C 2.539 178.578 176.094 -0.092 0.000 1.051 219 V CA 2.108 64.401 62.300 -0.011 0.000 1.048 219 V CB -0.572 31.393 31.823 0.237 0.000 0.666 219 V HN 0.586 nan 8.190 nan 0.000 0.456 220 E N 0.364 120.420 120.200 -0.240 0.000 2.150 220 E HA -0.150 4.200 4.350 -0.001 0.000 0.193 220 E C 2.002 178.515 176.600 -0.145 0.000 0.985 220 E CA 1.231 57.492 56.400 -0.230 0.000 0.814 220 E CB -0.339 29.134 29.700 -0.378 0.000 0.752 220 E HN 0.566 nan 8.360 nan 0.000 0.466 221 L N -0.428 120.706 121.223 -0.148 0.000 2.056 221 L HA -0.122 4.217 4.340 -0.001 0.000 0.207 221 L C 2.569 179.388 176.870 -0.085 0.000 1.078 221 L CA 1.132 55.902 54.840 -0.115 0.000 0.749 221 L CB -0.370 41.607 42.059 -0.135 0.000 0.901 221 L HN 0.245 nan 8.230 nan 0.000 0.433 222 M N -0.521 119.034 119.600 -0.074 0.000 2.159 222 M HA -0.213 4.267 4.480 -0.001 0.000 0.263 222 M C 2.008 178.290 176.300 -0.031 0.000 1.063 222 M CA 1.561 56.834 55.300 -0.045 0.000 1.110 222 M CB -0.575 32.009 32.600 -0.027 0.000 1.374 222 M HN 0.264 nan 8.290 nan 0.000 0.411 223 N N 0.863 119.545 118.700 -0.031 0.000 2.149 223 N HA -0.181 4.559 4.740 -0.001 0.000 0.188 223 N C 1.173 176.669 175.510 -0.024 0.000 1.019 223 N CA 1.432 54.472 53.050 -0.017 0.000 0.857 223 N CB -0.068 38.409 38.487 -0.017 0.000 0.997 223 N HN 0.417 nan 8.380 nan 0.000 0.426 224 Q N -1.216 118.560 119.800 -0.040 0.000 2.329 224 Q HA 0.218 4.557 4.340 -0.001 0.000 0.208 224 Q C 0.536 176.515 176.000 -0.036 0.000 0.934 224 Q CA 0.369 56.149 55.803 -0.039 0.000 0.951 224 Q CB 0.143 28.851 28.738 -0.051 0.000 1.017 224 Q HN 0.537 nan 8.270 nan 0.000 0.490 225 G N 0.883 109.664 108.800 -0.031 0.000 2.176 225 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.232 225 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.232 225 G C 0.088 174.967 174.900 -0.035 0.000 0.986 225 G CA -0.422 44.661 45.100 -0.028 0.000 0.643 225 G HN 0.181 nan 8.290 nan 0.000 0.522 226 R N 1.123 121.596 120.500 -0.046 0.000 2.594 226 R HA 0.586 4.926 4.340 -0.001 0.000 0.272 226 R C 1.058 177.331 176.300 -0.046 0.000 1.074 226 R CA 0.347 56.415 56.100 -0.053 0.000 1.105 226 R CB 0.172 30.429 30.300 -0.072 0.000 1.008 226 R HN 0.137 nan 8.270 nan 0.000 0.472 227 T N 4.005 118.531 114.554 -0.046 0.000 2.855 227 T HA 0.027 4.376 4.350 -0.001 0.000 0.314 227 T C -1.427 173.247 174.700 -0.042 0.000 1.077 227 T CA -1.043 61.033 62.100 -0.041 0.000 1.095 227 T CB 0.592 69.434 68.868 -0.044 0.000 0.987 227 T HN 0.399 nan 8.240 nan 0.000 0.546 228 P HA -0.156 nan 4.420 nan 0.000 0.215 228 P C 1.654 178.940 177.300 -0.023 0.000 1.157 228 P CA 1.008 64.097 63.100 -0.020 0.000 0.874 228 P CB 0.117 31.822 31.700 0.009 0.000 0.790 229 Q N -0.408 119.381 119.800 -0.019 0.000 2.079 229 Q HA -0.228 4.112 4.340 -0.001 0.000 0.200 229 Q C 2.192 178.168 176.000 -0.039 0.000 0.974 229 Q CA 1.630 57.439 55.803 0.011 0.000 0.840 229 Q CB -0.271 28.484 28.738 0.029 0.000 0.898 229 Q HN 0.343 nan 8.270 nan 0.000 0.430 230 Q N -0.345 119.413 119.800 -0.069 0.000 2.084 230 Q HA -0.122 4.218 4.340 -0.001 0.000 0.202 230 Q C 2.031 177.948 176.000 -0.139 0.000 0.978 230 Q CA 1.526 57.261 55.803 -0.113 0.000 0.844 230 Q CB -0.172 28.512 28.738 -0.090 0.000 0.898 230 Q HN 0.425 nan 8.270 nan 0.000 0.426 231 A N 0.150 122.901 122.820 -0.114 0.000 1.877 231 A HA -0.216 4.104 4.320 -0.001 0.000 0.216 231 A C 2.302 179.776 177.584 -0.183 0.000 1.186 231 A CA 1.430 53.382 52.037 -0.142 0.000 0.620 231 A CB -1.030 17.898 19.000 -0.120 0.000 0.822 231 A HN 0.520 nan 8.150 nan 0.000 0.443 232 C N -0.819 118.403 119.300 -0.130 0.000 2.429 232 C HA -0.069 4.391 4.460 -0.001 0.000 0.277 232 C C 2.708 177.659 174.990 -0.064 0.000 1.262 232 C CA 1.367 60.344 59.018 -0.068 0.000 1.733 232 C CB -1.010 26.793 27.740 0.105 0.000 2.010 232 C HN 0.743 nan 8.230 nan 0.000 0.483 233 K N 1.042 121.279 120.400 -0.271 0.000 2.026 233 K HA -0.219 4.101 4.320 -0.001 0.000 0.208 233 K C 2.099 178.464 176.600 -0.390 0.000 1.048 233 K CA 1.819 57.660 56.287 -0.744 0.000 0.929 233 K CB -0.274 31.664 32.500 -0.937 0.000 0.713 233 K HN 0.586 nan 8.250 nan 0.000 0.439 234 E N -0.328 119.718 120.200 -0.256 0.000 2.150 234 E HA -0.149 4.201 4.350 -0.001 0.000 0.193 234 E C 1.709 178.232 176.600 -0.128 0.000 0.985 234 E CA 0.863 57.160 56.400 -0.171 0.000 0.814 234 E CB -0.069 29.541 29.700 -0.150 0.000 0.752 234 E HN 0.429 nan 8.360 nan 0.000 0.466 235 A N 0.497 123.219 122.820 -0.164 0.000 1.898 235 A HA -0.114 4.205 4.320 -0.001 0.000 0.216 235 A C 2.388 180.017 177.584 0.075 0.000 1.181 235 A CA 1.268 53.209 52.037 -0.160 0.000 0.620 235 A CB -0.662 18.008 19.000 -0.550 0.000 0.819 235 A HN 0.222 nan 8.150 nan 0.000 0.442 236 V N 0.277 120.307 119.914 0.194 0.000 2.332 236 V HA -0.290 3.830 4.120 -0.001 0.000 0.248 236 V C 2.388 178.562 176.094 0.133 0.000 1.055 236 V CA 2.377 64.838 62.300 0.268 0.000 1.038 236 V CB -0.814 31.231 31.823 0.370 0.000 0.651 236 V HN 0.653 nan 8.190 nan 0.000 0.450 237 E N -0.533 119.692 120.200 0.041 0.000 2.204 237 E HA -0.239 4.110 4.350 -0.001 0.000 0.195 237 E C 2.389 179.000 176.600 0.019 0.000 0.990 237 E CA 0.951 57.361 56.400 0.017 0.000 0.821 237 E CB -0.140 29.535 29.700 -0.041 0.000 0.750 237 E HN 0.457 nan 8.360 nan 0.000 0.477 238 R N 0.751 121.260 120.500 0.015 0.000 2.075 238 R HA -0.073 4.267 4.340 -0.001 0.000 0.232 238 R C 2.241 178.566 176.300 0.040 0.000 1.126 238 R CA 0.911 57.020 56.100 0.015 0.000 0.963 238 R CB -0.050 30.248 30.300 -0.002 0.000 0.858 238 R HN 0.130 nan 8.270 nan 0.000 0.435 239 I N 0.163 120.778 120.570 0.075 0.000 2.226 239 I HA -0.267 3.903 4.170 -0.001 0.000 0.245 239 I C 2.152 178.301 176.117 0.054 0.000 1.100 239 I CA 0.997 62.343 61.300 0.077 0.000 1.374 239 I CB -0.190 37.877 38.000 0.113 0.000 1.057 239 I HN 0.056 nan 8.210 nan 0.000 0.413 240 V N 1.250 121.200 119.914 0.059 0.000 2.287 240 V HA -0.355 3.764 4.120 -0.001 0.000 0.248 240 V C 2.573 178.685 176.094 0.031 0.000 1.053 240 V CA 2.253 64.582 62.300 0.048 0.000 1.027 240 V CB -0.735 31.122 31.823 0.057 0.000 0.646 240 V HN 0.458 nan 8.190 nan 0.000 0.447 241 K N -0.051 120.364 120.400 0.025 0.000 2.026 241 K HA -0.174 4.146 4.320 -0.001 0.000 0.208 241 K C 2.091 178.699 176.600 0.014 0.000 1.048 241 K CA 1.927 58.223 56.287 0.015 0.000 0.929 241 K CB -0.259 32.246 32.500 0.008 0.000 0.713 241 K HN 0.437 nan 8.250 nan 0.000 0.439 242 I N 0.687 121.267 120.570 0.017 0.000 2.315 242 I HA -0.232 3.938 4.170 -0.001 0.000 0.248 242 I C 2.214 178.338 176.117 0.012 0.000 1.117 242 I CA 0.607 61.915 61.300 0.015 0.000 1.404 242 I CB -0.060 37.952 38.000 0.020 0.000 1.071 242 I HN 0.005 nan 8.210 nan 0.000 0.419 243 V N 1.268 121.190 119.914 0.013 0.000 2.332 243 V HA -0.347 3.772 4.120 -0.001 0.000 0.248 243 V C 2.304 178.400 176.094 0.004 0.000 1.055 243 V CA 2.336 64.639 62.300 0.005 0.000 1.038 243 V CB -0.875 30.951 31.823 0.006 0.000 0.651 243 V HN 0.572 nan 8.190 nan 0.000 0.450 244 N N 0.147 118.852 118.700 0.009 0.000 2.142 244 N HA -0.177 4.562 4.740 -0.001 0.000 0.186 244 N C 2.065 177.578 175.510 0.005 0.000 1.023 244 N CA 1.315 54.370 53.050 0.007 0.000 0.852 244 N CB -0.012 38.481 38.487 0.010 0.000 0.998 244 N HN 0.450 nan 8.380 nan 0.000 0.424 245 R N 0.321 120.824 120.500 0.005 0.000 2.148 245 R HA 0.034 4.374 4.340 -0.001 0.000 0.227 245 R C 1.710 178.012 176.300 0.003 0.000 1.103 245 R CA 0.811 56.914 56.100 0.004 0.000 0.983 245 R CB -0.034 30.268 30.300 0.004 0.000 0.874 245 R HN 0.250 nan 8.270 nan 0.000 0.451 246 R N -0.099 120.403 120.500 0.003 0.000 2.313 246 R HA 0.079 4.419 4.340 -0.001 0.000 0.199 246 R C 0.732 177.032 176.300 -0.000 0.000 0.958 246 R CA 0.508 56.609 56.100 0.002 0.000 1.047 246 R CB 0.468 30.768 30.300 0.001 0.000 0.955 246 R HN 0.323 nan 8.270 nan 0.000 0.481 247 G N 1.842 110.642 108.800 0.000 0.000 2.176 247 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.252 247 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.252 247 G C -0.089 174.809 174.900 -0.004 0.000 1.024 247 G CA 0.200 45.300 45.100 -0.001 0.000 0.755 247 G HN 0.089 nan 8.290 nan 0.000 0.507 248 K N -0.430 119.966 120.400 -0.007 0.000 2.177 248 K HA 0.481 4.801 4.320 -0.001 0.000 0.238 248 K C 0.035 176.628 176.600 -0.012 0.000 1.015 248 K CA -1.062 55.217 56.287 -0.014 0.000 0.922 248 K CB 0.827 33.313 32.500 -0.023 0.000 1.127 248 K HN 0.262 nan 8.250 nan 0.000 0.469 249 N N 0.402 119.091 118.700 -0.019 0.000 2.372 249 N HA 0.118 4.858 4.740 -0.001 0.000 0.285 249 N C 0.486 175.987 175.510 -0.015 0.000 1.008 249 N CA -0.295 52.748 53.050 -0.011 0.000 0.880 249 N CB 0.753 39.233 38.487 -0.011 0.000 1.239 249 N HN 0.325 nan 8.380 nan 0.000 0.484 250 L N 3.829 125.052 121.223 -0.000 0.000 2.191 250 L HA -0.008 4.332 4.340 -0.001 0.000 0.212 250 L C 1.979 178.854 176.870 0.008 0.000 1.103 250 L CA 1.631 56.476 54.840 0.008 0.000 0.769 250 L CB -0.366 41.712 42.059 0.031 0.000 0.908 250 L HN 0.607 nan 8.230 nan 0.000 0.438 251 K N -0.265 120.141 120.400 0.009 0.000 2.360 251 K HA -0.130 4.190 4.320 -0.001 0.000 0.201 251 K C 1.311 177.910 176.600 -0.002 0.000 1.046 251 K CA 1.288 57.582 56.287 0.012 0.000 0.945 251 K CB -0.277 32.231 32.500 0.013 0.000 0.750 251 K HN 0.401 nan 8.250 nan 0.000 0.464 252 D N -0.113 120.268 120.400 -0.033 0.000 2.340 252 D HA 0.057 4.697 4.640 -0.001 0.000 0.220 252 D C 0.454 176.659 176.300 -0.159 0.000 1.039 252 D CA 0.274 54.231 54.000 -0.072 0.000 0.866 252 D CB 0.236 40.979 40.800 -0.094 0.000 0.913 252 D HN 0.387 nan 8.370 nan 0.000 0.523 253 I N -0.397 120.108 120.570 -0.108 0.000 2.689 253 I HA 0.454 4.624 4.170 -0.001 0.000 0.299 253 I C -1.617 174.547 176.117 0.078 0.000 1.059 253 I CA -0.793 60.415 61.300 -0.153 0.000 1.055 253 I CB 2.489 40.389 38.000 -0.167 0.000 1.243 253 I HN -0.390 nan 8.210 nan 0.000 0.425 254 Q N 5.273 125.255 119.800 0.303 0.000 2.347 254 Q HA 0.737 5.076 4.340 -0.001 0.000 0.271 254 Q C -2.257 173.789 176.000 0.077 0.000 1.064 254 Q CA -0.561 55.336 55.803 0.157 0.000 0.800 254 Q CB 2.341 31.163 28.738 0.139 0.000 1.304 254 Q HN 0.645 nan 8.270 nan 0.000 0.438 255 V N 2.409 122.269 119.914 -0.089 0.000 2.851 255 V HA 0.925 5.045 4.120 -0.001 0.000 0.307 255 V C -0.304 175.487 176.094 -0.506 0.000 1.129 255 V CA -0.272 61.858 62.300 -0.283 0.000 0.932 255 V CB 2.259 33.912 31.823 -0.283 0.000 1.024 255 V HN 0.831 nan 8.190 nan 0.000 0.426 256 G N 2.500 110.815 108.800 -0.808 0.000 2.482 256 G HA2 0.803 4.763 3.960 -0.001 0.000 0.317 256 G HA3 0.803 4.763 3.960 -0.001 0.000 0.317 256 G C -1.774 172.538 174.900 -0.981 0.000 1.241 256 G CA -0.422 43.962 45.100 -1.194 0.000 0.967 256 G HN 0.320 nan 8.290 nan 0.000 0.482 257 F N 0.564 120.296 119.950 -0.363 0.000 2.551 257 F HA 0.630 5.157 4.527 -0.001 0.000 0.316 257 F C 0.414 176.146 175.800 -0.114 0.000 1.089 257 F CA -0.996 56.909 58.000 -0.158 0.000 0.915 257 F CB 2.314 41.273 39.000 -0.067 0.000 1.186 257 F HN 0.514 nan 8.300 nan 0.000 0.456 258 I N 0.543 121.189 120.570 0.128 0.000 2.689 258 I HA 1.024 5.194 4.170 -0.001 0.000 0.299 258 I C -1.040 175.095 176.117 0.030 0.000 1.059 258 I CA -0.942 60.342 61.300 -0.027 0.000 1.055 258 I CB 2.083 40.021 38.000 -0.104 0.000 1.243 258 I HN 0.621 nan 8.210 nan 0.000 0.425 259 A N 4.683 127.504 122.820 0.001 0.000 2.587 259 A HA 0.901 5.220 4.320 -0.001 0.000 0.293 259 A C -1.859 175.766 177.584 0.069 0.000 1.087 259 A CA -0.584 51.475 52.037 0.036 0.000 0.692 259 A CB 2.109 21.119 19.000 0.016 0.000 1.291 259 A HN 0.783 nan 8.150 nan 0.000 0.407 260 L N 1.796 123.061 121.223 0.070 0.000 2.464 260 L HA 0.620 4.960 4.340 -0.001 0.000 0.266 260 L C -0.731 176.178 176.870 0.065 0.000 0.965 260 L CA -0.348 54.551 54.840 0.099 0.000 0.833 260 L CB 2.011 44.124 42.059 0.090 0.000 1.296 260 L HN 0.987 nan 8.230 nan 0.000 0.405 261 N N 2.436 121.175 118.700 0.065 0.000 2.671 261 N HA 0.335 5.075 4.740 -0.001 0.000 0.303 261 N C 0.487 176.019 175.510 0.038 0.000 1.277 261 N CA -0.616 52.457 53.050 0.038 0.000 0.933 261 N CB 0.481 38.984 38.487 0.026 0.000 1.190 261 N HN 0.429 nan 8.380 nan 0.000 0.600 262 K N -0.201 120.213 120.400 0.023 0.000 2.160 262 K HA -0.035 4.284 4.320 -0.001 0.000 0.206 262 K C 0.828 177.445 176.600 0.027 0.000 1.047 262 K CA 1.523 57.821 56.287 0.018 0.000 0.930 262 K CB -0.107 32.400 32.500 0.011 0.000 0.720 262 K HN 0.580 nan 8.250 nan 0.000 0.450 263 K N -1.361 119.059 120.400 0.033 0.000 2.444 263 K HA 0.130 4.450 4.320 -0.001 0.000 0.193 263 K C 0.682 177.320 176.600 0.063 0.000 1.024 263 K CA 0.595 56.906 56.287 0.040 0.000 1.077 263 K CB 0.410 32.929 32.500 0.031 0.000 0.833 263 K HN 0.351 nan 8.250 nan 0.000 0.517 264 G N 2.120 110.969 108.800 0.081 0.000 2.143 264 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.249 264 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.249 264 G C -0.349 174.657 174.900 0.176 0.000 0.981 264 G CA -0.022 45.154 45.100 0.126 0.000 0.665 264 G HN 0.400 nan 8.290 nan 0.000 0.528 265 E N -0.495 119.776 120.200 0.120 0.000 2.343 265 E HA 0.597 4.947 4.350 -0.001 0.000 0.269 265 E C 0.112 176.799 176.600 0.145 0.000 1.047 265 E CA -0.378 56.069 56.400 0.079 0.000 0.874 265 E CB 0.640 30.343 29.700 0.004 0.000 1.033 265 E HN 0.654 nan 8.360 nan 0.000 0.409 266 Y N -1.083 119.247 120.300 0.050 0.000 2.644 266 Y HA 0.843 5.393 4.550 -0.001 0.000 0.338 266 Y C -0.177 175.741 175.900 0.029 0.000 1.119 266 Y CA -0.987 57.136 58.100 0.038 0.000 1.060 266 Y CB 1.560 40.064 38.460 0.074 0.000 1.294 266 Y HN 0.571 nan 8.280 nan 0.000 0.472 267 G N -0.260 108.631 108.800 0.151 0.000 2.506 267 G HA2 0.766 4.726 3.960 -0.001 0.000 0.292 267 G HA3 0.766 4.726 3.960 -0.001 0.000 0.292 267 G C -2.147 172.711 174.900 -0.070 0.000 1.425 267 G CA -0.386 44.740 45.100 0.043 0.000 0.788 267 G HN 1.566 nan 8.290 nan 0.000 0.490 268 A N -1.095 121.720 122.820 -0.008 0.000 2.601 268 A HA 0.893 5.212 4.320 -0.001 0.000 0.291 268 A C -2.127 175.613 177.584 0.259 0.000 1.075 268 A CA -0.577 51.455 52.037 -0.009 0.000 0.671 268 A CB 1.528 20.319 19.000 -0.348 0.000 1.277 268 A HN 2.038 nan 8.150 nan 0.000 0.417 269 Y N -1.086 119.269 120.300 0.093 0.000 2.620 269 Y HA 0.509 5.059 4.550 -0.001 0.000 0.331 269 Y C -0.257 175.667 175.900 0.039 0.000 1.173 269 Y CA -0.109 58.061 58.100 0.117 0.000 1.076 269 Y CB 1.734 40.255 38.460 0.103 0.000 1.336 269 Y HN 1.637 nan 8.280 nan 0.000 0.459 270 C N 2.347 121.575 119.300 -0.120 0.000 3.285 270 C HA 0.624 5.083 4.460 -0.001 0.000 0.320 270 C C 0.827 175.831 174.990 0.023 0.000 1.411 270 C CA -0.823 58.132 59.018 -0.105 0.000 1.429 270 C CB 0.735 28.352 27.740 -0.205 0.000 1.812 270 C HN 0.945 nan 8.230 nan 0.000 0.454 271 I N 0.492 121.080 120.570 0.029 0.000 2.235 271 I HA -0.031 4.139 4.170 -0.001 0.000 0.241 271 I C 1.118 177.318 176.117 0.139 0.000 1.085 271 I CA 1.282 62.645 61.300 0.106 0.000 1.378 271 I CB -0.220 37.821 38.000 0.069 0.000 1.076 271 I HN 0.672 nan 8.210 nan 0.000 0.415 272 Q N 1.012 120.853 119.800 0.069 0.000 2.312 272 Q HA 0.205 4.545 4.340 -0.001 0.000 0.263 272 Q C -0.947 174.966 176.000 -0.145 0.000 0.995 272 Q CA -0.800 55.007 55.803 0.006 0.000 0.853 272 Q CB 2.290 31.033 28.738 0.008 0.000 1.300 272 Q HN 0.041 nan 8.270 nan 0.000 0.448 273 D N -0.059 119.991 120.400 -0.582 0.000 2.419 273 D HA 0.161 4.801 4.640 -0.001 0.000 0.236 273 D C 0.960 177.071 176.300 -0.314 0.000 1.165 273 D CA 2.049 55.532 54.000 -0.861 0.000 0.882 273 D CB 0.567 40.426 40.800 -1.567 0.000 1.201 273 D HN 0.743 nan 8.370 nan 0.000 0.443 274 G N 1.950 110.647 108.800 -0.172 0.000 2.218 274 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.216 274 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.216 274 G C 0.293 175.236 174.900 0.073 0.000 0.994 274 G CA -0.007 45.067 45.100 -0.044 0.000 0.637 274 G HN 0.530 nan 8.290 nan 0.000 0.505 275 F N 3.442 123.379 119.950 -0.021 0.000 2.443 275 F HA 0.592 5.119 4.527 -0.001 0.000 0.353 275 F C 0.195 175.996 175.800 0.002 0.000 1.101 275 F CA -0.384 57.619 58.000 0.005 0.000 1.226 275 F CB 0.697 39.664 39.000 -0.055 0.000 1.140 275 F HN 0.413 nan 8.300 nan 0.000 0.557 276 N N 4.741 122.971 118.700 -0.783 0.000 2.455 276 N HA 0.567 5.307 4.740 -0.001 0.000 0.278 276 N C -1.615 173.414 175.510 -0.802 0.000 1.291 276 N CA -0.763 51.934 53.050 -0.588 0.000 0.780 276 N CB 1.711 39.988 38.487 -0.350 0.000 1.520 276 N HN 0.523 nan 8.380 nan 0.000 0.486 277 F N -2.708 116.929 119.950 -0.522 0.000 2.643 277 F HA 0.956 5.483 4.527 -0.000 0.000 0.314 277 F C -1.239 174.434 175.800 -0.213 0.000 1.096 277 F CA -1.522 56.245 58.000 -0.389 0.000 0.953 277 F CB 1.247 40.107 39.000 -0.233 0.000 1.345 277 F HN 0.690 nan 8.300 nan 0.000 0.468 278 A N 1.525 124.272 122.820 -0.122 0.000 2.330 278 A HA 0.803 5.123 4.320 -0.001 0.000 0.327 278 A C -1.359 176.179 177.584 -0.077 0.000 1.155 278 A CA -0.797 51.127 52.037 -0.189 0.000 0.803 278 A CB 1.181 20.110 19.000 -0.117 0.000 1.208 278 A HN 0.919 nan 8.150 nan 0.000 0.477 279 V N 2.614 122.413 119.914 -0.192 0.000 2.495 279 V HA 0.487 4.606 4.120 -0.001 0.000 0.298 279 V C -0.546 175.439 176.094 -0.182 0.000 1.031 279 V CA -0.611 61.563 62.300 -0.211 0.000 0.871 279 V CB 1.480 33.039 31.823 -0.440 0.000 0.988 279 V HN 0.939 nan 8.190 nan 0.000 0.432 280 H N 3.985 122.909 119.070 -0.243 0.000 2.658 280 H HA 0.681 5.237 4.556 -0.001 0.000 0.337 280 H C -1.179 173.889 175.328 -0.433 0.000 1.009 280 H CA -0.789 55.028 56.048 -0.386 0.000 1.231 280 H CB 1.986 31.496 29.762 -0.420 0.000 1.508 280 H HN 0.987 nan 8.280 nan 0.000 0.517 281 D N 1.416 121.708 120.400 -0.180 0.000 2.904 281 D HA 0.078 4.718 4.640 -0.001 0.000 0.290 281 D C 0.667 176.889 176.300 -0.130 0.000 1.180 281 D CA -0.533 53.403 54.000 -0.106 0.000 1.065 281 D CB 0.592 41.428 40.800 0.060 0.000 1.386 281 D HN 0.409 nan 8.370 nan 0.000 0.599 282 Q N -0.843 119.044 119.800 0.145 0.000 2.437 282 Q HA 0.002 4.342 4.340 -0.001 0.000 0.210 282 Q C 1.258 177.295 176.000 0.063 0.000 0.972 282 Q CA 0.828 56.742 55.803 0.185 0.000 0.903 282 Q CB 0.010 28.880 28.738 0.221 0.000 0.967 282 Q HN 0.315 nan 8.270 nan 0.000 0.486 283 K N -0.279 120.124 120.400 0.005 0.000 2.486 283 K HA 0.039 4.359 4.320 -0.001 0.000 0.194 283 K C 0.516 177.046 176.600 -0.116 0.000 1.033 283 K CA 0.446 56.714 56.287 -0.031 0.000 1.004 283 K CB 0.412 32.901 32.500 -0.019 0.000 0.798 283 K HN 0.275 nan 8.250 nan 0.000 0.495 284 G N 1.012 109.682 108.800 -0.217 0.000 2.422 284 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.607 284 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.607 284 G C -1.575 172.911 174.900 -0.690 0.000 1.270 284 G CA -0.927 43.914 45.100 -0.431 0.000 0.992 284 G HN 0.180 nan 8.290 nan 0.000 0.499 285 N N 0.739 118.944 118.700 -0.826 0.000 2.400 285 N HA 0.740 5.480 4.740 -0.001 0.000 0.288 285 N C 0.212 175.503 175.510 -0.366 0.000 1.024 285 N CA -0.521 52.104 53.050 -0.708 0.000 0.894 285 N CB 0.809 38.844 38.487 -0.753 0.000 1.173 285 N HN 0.882 nan 8.380 nan 0.000 0.487 286 R N 1.958 122.286 120.500 -0.286 0.000 2.710 286 R HA 0.471 4.810 4.340 -0.001 0.000 0.270 286 R C -1.773 174.370 176.300 -0.263 0.000 1.021 286 R CA -0.918 55.045 56.100 -0.228 0.000 0.889 286 R CB 0.663 30.851 30.300 -0.187 0.000 1.243 286 R HN 0.345 nan 8.270 nan 0.000 0.464 287 L N 1.508 122.583 121.223 -0.247 0.000 2.272 287 L HA 0.417 4.757 4.340 -0.001 0.000 0.289 287 L C -0.336 176.310 176.870 -0.374 0.000 1.032 287 L CA 0.138 54.787 54.840 -0.319 0.000 0.810 287 L CB 1.138 43.061 42.059 -0.226 0.000 1.205 287 L HN 0.638 nan 8.230 nan 0.000 0.422 288 E N 2.207 122.022 120.200 -0.642 0.000 2.235 288 E HA 0.552 4.902 4.350 -0.001 0.000 0.265 288 E C -0.943 175.388 176.600 -0.447 0.000 0.940 288 E CA -0.824 55.248 56.400 -0.547 0.000 0.819 288 E CB 1.759 31.083 29.700 -0.627 0.000 1.206 288 E HN 0.435 nan 8.360 nan 0.000 0.409 289 T N 3.375 117.854 114.554 -0.126 0.000 2.833 289 T HA 0.345 4.694 4.350 -0.001 0.000 0.297 289 T C -2.192 172.619 174.700 0.185 0.000 1.015 289 T CA -1.262 60.851 62.100 0.021 0.000 0.963 289 T CB 1.111 69.985 68.868 0.009 0.000 0.955 289 T HN 0.330 nan 8.240 nan 0.000 0.449 290 P HA 0.418 nan 4.420 nan 0.000 0.277 290 P C 0.474 177.861 177.300 0.145 0.000 1.271 290 P CA -0.404 62.871 63.100 0.291 0.000 0.795 290 P CB 0.573 32.488 31.700 0.359 0.000 1.101 291 G N -0.300 108.482 108.800 -0.031 0.000 2.636 291 G HA2 0.479 4.438 3.960 -0.001 0.000 0.246 291 G HA3 0.479 4.438 3.960 -0.001 0.000 0.246 291 G C -0.795 173.623 174.900 -0.802 0.000 1.216 291 G CA -0.438 44.477 45.100 -0.309 0.000 0.854 291 G HN 0.532 nan 8.290 nan 0.000 0.572 292 F N -2.191 117.364 119.950 -0.659 0.000 2.613 292 F HA 0.719 5.246 4.527 -0.001 0.000 0.310 292 F C 0.596 176.319 175.800 -0.127 0.000 1.085 292 F CA -1.013 56.700 58.000 -0.479 0.000 0.945 292 F CB 1.358 40.247 39.000 -0.186 0.000 1.298 292 F HN 0.582 nan 8.300 nan 0.000 0.455 293 A N 1.314 124.235 122.820 0.169 0.000 1.903 293 A HA 0.154 4.473 4.320 -0.001 0.000 0.213 293 A C 0.796 178.479 177.584 0.165 0.000 1.185 293 A CA 0.724 52.885 52.037 0.207 0.000 0.628 293 A CB -0.403 18.749 19.000 0.252 0.000 0.830 293 A HN 0.705 nan 8.150 nan 0.000 0.446 294 L N 1.437 122.820 121.223 0.268 0.000 2.401 294 L HA 0.353 4.692 4.340 -0.001 0.000 0.283 294 L C -0.010 177.062 176.870 0.337 0.000 1.151 294 L CA 0.001 54.979 54.840 0.229 0.000 0.942 294 L CB -0.587 41.578 42.059 0.176 0.000 1.283 294 L HN 0.138 nan 8.230 nan 0.000 0.442 295 K N 0.000 120.516 120.400 0.194 0.000 2.780 295 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 295 K CA 0.000 56.400 56.287 0.188 0.000 0.838 295 K CB 0.000 32.520 32.500 0.033 0.000 1.064 295 K HN 0.000 nan 8.250 nan 0.000 0.543