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 1nv8_1_B DATA FIRST_RESID 13 DATA SEQUENCE KIWSLIRDCS GKLEGVTETS VLEVLLIVSR VLGIRKEDLF LXXLGVSPTE DATA SEQUENCE EKRILELVEK RASGYPLHYI LGEKEFMGLS FLVEEGVFVP RPETEELVEL DATA SEQUENCE ALELIRKYGI KTVADIGTGS GAIGVSVAKF SDAIVFATDV SSKAVEIARK DATA SEQUENCE NAERHGVSDR FFVRKGEFLE PFKEKFASIE MILSNPPYVK SSAHLPKDVL DATA SEQUENCE FEPPEALFGG EDGLDFYREF FGRYDTSGKI VLMEIGEDQV EELKKIVSDT DATA SEQUENCE VFLKDSAGKY RFLLLNRRS 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 13 K HA 0.000 nan 4.320 nan 0.000 0.191 13 K C 0.000 176.593 176.600 -0.011 0.000 0.988 13 K CA 0.000 56.296 56.287 0.015 0.000 0.838 13 K CB 0.000 32.516 32.500 0.027 0.000 1.064 14 I N -1.554 119.009 120.570 -0.011 0.000 3.959 14 I HA 0.118 4.289 4.170 0.001 0.000 0.269 14 I C -0.018 176.014 176.117 -0.141 0.000 1.063 14 I CA 0.076 61.306 61.300 -0.117 0.000 1.388 14 I CB -0.208 37.661 38.000 -0.219 0.000 2.070 14 I HN 0.168 nan 8.210 nan 0.000 0.413 15 W N 2.693 123.976 121.300 -0.029 0.000 2.418 15 W HA -0.136 4.525 4.660 0.001 0.000 0.292 15 W C 2.901 179.406 176.519 -0.023 0.000 1.213 15 W CA 2.219 59.545 57.345 -0.032 0.000 1.283 15 W CB -0.145 29.301 29.460 -0.024 0.000 1.119 15 W HN 0.400 nan 8.180 nan 0.000 0.542 16 S N 0.789 116.612 115.700 0.206 0.000 2.368 16 S HA -0.310 4.161 4.470 0.001 0.000 0.226 16 S C 1.885 176.525 174.600 0.066 0.000 1.044 16 S CA 1.673 59.938 58.200 0.108 0.000 1.062 16 S CB -0.983 62.260 63.200 0.071 0.000 0.931 16 S HN 0.214 nan 8.310 nan 0.000 0.440 17 L N 1.514 122.754 121.223 0.028 0.000 2.017 17 L HA 0.120 4.460 4.340 0.001 0.000 0.208 17 L C 2.417 179.279 176.870 -0.012 0.000 1.073 17 L CA 1.623 56.457 54.840 -0.010 0.000 0.745 17 L CB -0.692 41.337 42.059 -0.050 0.000 0.894 17 L HN 0.457 nan 8.230 nan 0.000 0.432 18 I N -0.639 119.919 120.570 -0.019 0.000 2.151 18 I HA -0.389 3.782 4.170 0.001 0.000 0.243 18 I C 2.755 178.899 176.117 0.046 0.000 1.080 18 I CA 1.805 63.102 61.300 -0.005 0.000 1.339 18 I CB -0.372 37.631 38.000 0.005 0.000 1.039 18 I HN 0.337 nan 8.210 nan 0.000 0.409 19 R N 1.089 121.640 120.500 0.084 0.000 2.073 19 R HA -0.198 4.142 4.340 0.001 0.000 0.234 19 R C 1.827 178.149 176.300 0.037 0.000 1.134 19 R CA 2.198 58.339 56.100 0.068 0.000 0.952 19 R CB -0.183 30.164 30.300 0.077 0.000 0.850 19 R HN 0.360 nan 8.270 nan 0.000 0.433 20 D N -0.326 120.090 120.400 0.027 0.000 2.264 20 D HA -0.127 4.513 4.640 0.001 0.000 0.208 20 D C 1.790 178.093 176.300 0.005 0.000 0.966 20 D CA 0.777 54.785 54.000 0.014 0.000 0.864 20 D CB -0.405 40.400 40.800 0.009 0.000 0.933 20 D HN 0.313 nan 8.370 nan 0.000 0.499 21 C N 0.704 120.004 119.300 0.001 0.000 2.467 21 C HA -0.007 4.454 4.460 0.001 0.000 0.279 21 C C 2.839 177.826 174.990 -0.004 0.000 1.347 21 C CA 0.510 59.523 59.018 -0.009 0.000 1.748 21 C CB -0.735 26.991 27.740 -0.023 0.000 1.977 21 C HN 0.306 nan 8.230 nan 0.000 0.501 22 S N 1.082 116.785 115.700 0.006 0.000 2.399 22 S HA -0.063 4.408 4.470 0.001 0.000 0.231 22 S C 2.053 176.657 174.600 0.008 0.000 1.022 22 S CA 1.274 59.479 58.200 0.009 0.000 0.983 22 S CB -0.686 62.526 63.200 0.021 0.000 0.803 22 S HN 0.737 nan 8.310 nan 0.000 0.480 23 G N 3.067 111.872 108.800 0.009 0.000 2.514 23 G HA2 -0.265 3.696 3.960 0.001 0.000 0.217 23 G HA3 -0.265 3.696 3.960 0.001 0.000 0.217 23 G C 1.147 176.050 174.900 0.005 0.000 1.198 23 G CA 0.812 45.917 45.100 0.008 0.000 0.780 23 G HN 0.608 nan 8.290 nan 0.000 0.565 24 K N 0.441 120.842 120.400 0.001 0.000 2.589 24 K HA 0.252 4.572 4.320 0.001 0.000 0.192 24 K C 1.465 178.064 176.600 -0.001 0.000 1.029 24 K CA 0.183 56.470 56.287 -0.000 0.000 1.031 24 K CB 0.016 32.514 32.500 -0.003 0.000 0.821 24 K HN 0.348 nan 8.250 nan 0.000 0.502 25 L N 0.542 121.764 121.223 -0.001 0.000 2.701 25 L HA 0.103 4.443 4.340 0.001 0.000 0.238 25 L C 0.175 177.047 176.870 0.002 0.000 1.106 25 L CA -0.204 54.635 54.840 -0.003 0.000 0.898 25 L CB 0.267 42.320 42.059 -0.010 0.000 1.188 25 L HN 0.049 nan 8.230 nan 0.000 0.508 26 E N 2.255 122.458 120.200 0.006 0.000 2.026 26 E HA 0.114 4.465 4.350 0.001 0.000 0.249 26 E C 0.918 177.524 176.600 0.011 0.000 1.273 26 E CA 0.765 57.170 56.400 0.009 0.000 0.991 26 E CB 0.121 29.827 29.700 0.010 0.000 1.076 26 E HN 0.450 nan 8.360 nan 0.000 0.438 27 G N 0.719 109.526 108.800 0.013 0.000 3.751 27 G HA2 -0.169 3.791 3.960 0.001 0.000 0.216 27 G HA3 -0.169 3.791 3.960 0.001 0.000 0.216 27 G C 0.638 175.550 174.900 0.020 0.000 0.911 27 G CA 0.040 45.151 45.100 0.017 0.000 0.869 27 G HN 0.308 nan 8.290 nan 0.000 0.462 28 V N 0.707 120.628 119.914 0.012 0.000 3.398 28 V HA 0.532 4.653 4.120 0.001 0.000 0.298 28 V C 0.432 176.529 176.094 0.005 0.000 1.496 28 V CA 0.965 63.271 62.300 0.010 0.000 1.044 28 V CB 1.048 32.868 31.823 -0.005 0.000 0.880 28 V HN 0.457 nan 8.190 nan 0.000 0.443 29 T N -0.661 113.897 114.554 0.006 0.000 3.087 29 T HA 0.207 4.558 4.350 0.001 0.000 0.351 29 T C 0.168 174.873 174.700 0.008 0.000 1.520 29 T CA -0.359 61.743 62.100 0.004 0.000 1.111 29 T CB 2.088 70.953 68.868 -0.005 0.000 1.353 29 T HN 0.150 nan 8.240 nan 0.000 0.481 30 E N 1.328 121.534 120.200 0.010 0.000 2.268 30 E HA -0.026 4.325 4.350 0.001 0.000 0.195 30 E C 0.739 177.346 176.600 0.011 0.000 0.995 30 E CA 1.165 57.572 56.400 0.012 0.000 0.836 30 E CB 0.192 29.900 29.700 0.014 0.000 0.763 30 E HN 0.707 nan 8.360 nan 0.000 0.491 31 T N -1.483 113.076 114.554 0.009 0.000 3.514 31 T HA 0.220 4.571 4.350 0.001 0.000 0.259 31 T C 0.989 175.692 174.700 0.005 0.000 1.466 31 T CA -0.144 61.962 62.100 0.010 0.000 1.562 31 T CB 0.697 69.572 68.868 0.012 0.000 0.924 31 T HN -0.069 nan 8.240 nan 0.000 0.678 32 S N 0.695 116.398 115.700 0.006 0.000 2.371 32 S HA -0.088 4.383 4.470 0.001 0.000 0.224 32 S C 1.879 176.481 174.600 0.003 0.000 1.029 32 S CA 0.776 58.976 58.200 0.000 0.000 0.978 32 S CB -0.808 62.394 63.200 0.003 0.000 0.833 32 S HN 0.358 nan 8.310 nan 0.000 0.466 33 V N 2.443 122.366 119.914 0.015 0.000 2.282 33 V HA -0.160 3.961 4.120 0.001 0.000 0.249 33 V C 2.545 178.649 176.094 0.016 0.000 1.057 33 V CA 1.997 64.313 62.300 0.026 0.000 1.032 33 V CB -0.862 30.988 31.823 0.045 0.000 0.645 33 V HN 0.513 nan 8.190 nan 0.000 0.447 34 L N -0.115 121.117 121.223 0.014 0.000 2.012 34 L HA -0.236 4.105 4.340 0.001 0.000 0.210 34 L C 2.703 179.561 176.870 -0.021 0.000 1.073 34 L CA 2.155 56.998 54.840 0.005 0.000 0.748 34 L CB -0.451 41.614 42.059 0.011 0.000 0.891 34 L HN 0.486 nan 8.230 nan 0.000 0.431 35 E N -0.925 119.258 120.200 -0.029 0.000 2.106 35 E HA -0.181 4.170 4.350 0.001 0.000 0.192 35 E C 2.173 178.737 176.600 -0.060 0.000 0.984 35 E CA 1.109 57.476 56.400 -0.055 0.000 0.806 35 E CB -0.029 29.638 29.700 -0.054 0.000 0.750 35 E HN 0.387 nan 8.360 nan 0.000 0.458 36 V N 1.820 121.706 119.914 -0.045 0.000 2.343 36 V HA -0.242 3.879 4.120 0.001 0.000 0.247 36 V C 2.356 178.405 176.094 -0.076 0.000 1.051 36 V CA 1.379 63.647 62.300 -0.053 0.000 1.036 36 V CB -0.394 31.407 31.823 -0.036 0.000 0.654 36 V HN 0.258 nan 8.190 nan 0.000 0.451 37 L N -0.883 120.299 121.223 -0.070 0.000 2.083 37 L HA -0.200 4.141 4.340 0.001 0.000 0.209 37 L C 2.349 179.157 176.870 -0.103 0.000 1.083 37 L CA 1.529 56.307 54.840 -0.102 0.000 0.752 37 L CB -0.483 41.537 42.059 -0.065 0.000 0.899 37 L HN 0.321 nan 8.230 nan 0.000 0.433 38 L N -0.731 120.444 121.223 -0.079 0.000 2.095 38 L HA -0.153 4.188 4.340 0.001 0.000 0.204 38 L C 2.451 179.271 176.870 -0.082 0.000 1.080 38 L CA 0.963 55.757 54.840 -0.077 0.000 0.759 38 L CB -0.280 41.730 42.059 -0.082 0.000 0.914 38 L HN 0.170 nan 8.230 nan 0.000 0.439 39 I N -0.665 119.854 120.570 -0.084 0.000 2.335 39 I HA -0.271 3.900 4.170 0.001 0.000 0.251 39 I C 2.397 178.464 176.117 -0.082 0.000 1.129 39 I CA 1.005 62.260 61.300 -0.075 0.000 1.402 39 I CB -0.173 37.786 38.000 -0.068 0.000 1.069 39 I HN 0.048 nan 8.210 nan 0.000 0.424 40 V N -0.147 119.704 119.914 -0.106 0.000 2.358 40 V HA -0.240 3.881 4.120 0.001 0.000 0.246 40 V C 2.480 178.502 176.094 -0.120 0.000 1.047 40 V CA 1.965 64.187 62.300 -0.130 0.000 1.035 40 V CB -0.378 31.332 31.823 -0.188 0.000 0.658 40 V HN 0.365 nan 8.190 nan 0.000 0.452 41 S N -0.242 115.390 115.700 -0.113 0.000 2.368 41 S HA -0.222 4.249 4.470 0.001 0.000 0.225 41 S C 2.125 176.686 174.600 -0.064 0.000 1.030 41 S CA 1.794 59.940 58.200 -0.090 0.000 0.999 41 S CB -0.333 62.822 63.200 -0.074 0.000 0.844 41 S HN 0.516 nan 8.310 nan 0.000 0.459 42 R N 1.686 122.151 120.500 -0.057 0.000 2.066 42 R HA -0.022 4.319 4.340 0.001 0.000 0.232 42 R C 2.224 178.500 176.300 -0.039 0.000 1.131 42 R CA 1.852 57.928 56.100 -0.040 0.000 0.955 42 R CB -1.093 29.186 30.300 -0.035 0.000 0.851 42 R HN 0.339 nan 8.270 nan 0.000 0.432 43 V N -0.215 119.669 119.914 -0.050 0.000 2.591 43 V HA 0.007 4.127 4.120 0.001 0.000 0.249 43 V C 1.849 177.913 176.094 -0.049 0.000 1.053 43 V CA 1.513 63.785 62.300 -0.046 0.000 1.068 43 V CB -0.246 31.547 31.823 -0.049 0.000 0.689 43 V HN 0.349 nan 8.190 nan 0.000 0.462 44 L N 1.157 122.344 121.223 -0.061 0.000 2.376 44 L HA 0.241 4.582 4.340 0.001 0.000 0.219 44 L C 1.865 178.707 176.870 -0.045 0.000 1.133 44 L CA 1.052 55.855 54.840 -0.061 0.000 0.816 44 L CB -0.962 41.048 42.059 -0.081 0.000 0.933 44 L HN 0.676 nan 8.230 nan 0.000 0.449 45 G N 1.636 110.413 108.800 -0.039 0.000 2.225 45 G HA2 -0.273 3.688 3.960 0.001 0.000 0.264 45 G HA3 -0.273 3.688 3.960 0.001 0.000 0.264 45 G C 0.080 174.964 174.900 -0.026 0.000 1.060 45 G CA 0.620 45.703 45.100 -0.028 0.000 0.833 45 G HN 0.494 nan 8.290 nan 0.000 0.498 46 I N -3.838 116.713 120.570 -0.032 0.000 3.108 46 I HA 0.884 5.055 4.170 0.001 0.000 0.312 46 I C 0.092 176.197 176.117 -0.020 0.000 1.095 46 I CA -2.087 59.197 61.300 -0.025 0.000 1.000 46 I CB 1.490 39.469 38.000 -0.034 0.000 1.229 46 I HN -0.000 nan 8.210 nan 0.000 0.454 47 R N 1.693 122.191 120.500 -0.004 0.000 2.459 47 R HA 0.338 4.679 4.340 0.001 0.000 0.281 47 R C 0.562 176.868 176.300 0.009 0.000 1.050 47 R CA -0.667 55.438 56.100 0.010 0.000 1.055 47 R CB 1.023 31.340 30.300 0.027 0.000 1.045 47 R HN 0.552 nan 8.270 nan 0.000 0.495 48 K N 1.530 121.938 120.400 0.014 0.000 2.097 48 K HA -0.270 4.051 4.320 0.001 0.000 0.214 48 K C 1.228 177.861 176.600 0.055 0.000 1.052 48 K CA 2.081 58.375 56.287 0.012 0.000 0.932 48 K CB -0.010 32.518 32.500 0.048 0.000 0.716 48 K HN 0.503 nan 8.250 nan 0.000 0.455 49 E N 0.354 120.640 120.200 0.143 0.000 2.478 49 E HA -0.091 4.260 4.350 0.001 0.000 0.198 49 E C 0.765 177.557 176.600 0.320 0.000 1.046 49 E CA 0.642 57.225 56.400 0.305 0.000 0.870 49 E CB 0.111 29.934 29.700 0.206 0.000 0.818 49 E HN 0.242 nan 8.360 nan 0.000 0.527 50 D N -0.150 120.336 120.400 0.142 0.000 2.349 50 D HA 0.021 4.662 4.640 0.001 0.000 0.224 50 D C 1.303 177.622 176.300 0.032 0.000 1.029 50 D CA 0.213 54.275 54.000 0.104 0.000 0.879 50 D CB 0.276 41.097 40.800 0.037 0.000 0.906 50 D HN 0.258 nan 8.370 nan 0.000 0.528 51 L N -0.339 120.820 121.223 -0.107 0.000 2.362 51 L HA -0.091 4.249 4.340 0.001 0.000 0.219 51 L C 1.802 178.591 176.870 -0.135 0.000 1.134 51 L CA 0.446 55.099 54.840 -0.311 0.000 0.807 51 L CB -0.236 41.513 42.059 -0.517 0.000 0.927 51 L HN -0.019 nan 8.230 nan 0.000 0.447 52 F N -0.721 119.368 119.950 0.232 0.000 2.012 52 F HA 0.086 4.614 4.527 0.001 0.000 0.289 52 F C 1.301 177.260 175.800 0.265 0.000 1.185 52 F CA 0.595 58.779 58.000 0.307 0.000 1.149 52 F CB -0.317 38.787 39.000 0.173 0.000 0.994 52 F HN -0.208 nan 8.300 nan 0.000 0.481 57 G N -0.809 107.955 108.800 -0.060 0.000 2.561 57 G HA2 0.666 4.627 3.960 0.001 0.000 0.310 57 G HA3 0.666 4.627 3.960 0.001 0.000 0.310 57 G C -1.876 172.977 174.900 -0.078 0.000 1.292 57 G CA 0.129 45.185 45.100 -0.073 0.000 0.811 57 G HN 1.368 nan 8.290 nan 0.000 0.482 58 V N -1.536 118.337 119.914 -0.068 0.000 2.623 58 V HA 0.770 4.890 4.120 0.001 0.000 0.304 58 V C 0.360 176.426 176.094 -0.046 0.000 1.054 58 V CA 0.020 62.280 62.300 -0.066 0.000 0.882 58 V CB 0.956 32.728 31.823 -0.085 0.000 1.002 58 V HN 1.936 nan 8.190 nan 0.000 0.424 59 S N 5.518 121.194 115.700 -0.041 0.000 2.643 59 S HA 0.119 4.590 4.470 0.001 0.000 0.310 59 S C -1.223 173.358 174.600 -0.032 0.000 1.253 59 S CA 0.809 58.990 58.200 -0.032 0.000 1.047 59 S CB 0.624 63.806 63.200 -0.030 0.000 0.767 59 S HN 0.848 nan 8.310 nan 0.000 0.498 60 P HA 0.038 nan 4.420 nan 0.000 0.230 60 P C 1.108 178.393 177.300 -0.025 0.000 1.158 60 P CA 0.745 63.831 63.100 -0.025 0.000 0.769 60 P CB -0.010 31.679 31.700 -0.019 0.000 0.807 61 T N -0.913 113.626 114.554 -0.026 0.000 2.896 61 T HA -0.059 4.291 4.350 0.001 0.000 0.263 61 T C 1.571 176.252 174.700 -0.032 0.000 1.050 61 T CA 1.027 63.112 62.100 -0.026 0.000 1.140 61 T CB -0.387 68.467 68.868 -0.023 0.000 0.877 61 T HN 0.282 nan 8.240 nan 0.000 0.457 62 E N 1.029 121.207 120.200 -0.036 0.000 2.077 62 E HA -0.169 4.182 4.350 0.001 0.000 0.193 62 E C 2.237 178.807 176.600 -0.049 0.000 0.989 62 E CA 1.113 57.486 56.400 -0.045 0.000 0.800 62 E CB -0.061 29.608 29.700 -0.051 0.000 0.746 62 E HN 0.584 nan 8.360 nan 0.000 0.452 63 E N 1.362 121.534 120.200 -0.046 0.000 2.085 63 E HA -0.263 4.088 4.350 0.001 0.000 0.194 63 E C 2.024 178.599 176.600 -0.041 0.000 0.994 63 E CA 1.432 57.804 56.400 -0.046 0.000 0.801 63 E CB 0.071 29.748 29.700 -0.039 0.000 0.743 63 E HN 0.012 nan 8.360 nan 0.000 0.453 64 K N -0.093 120.285 120.400 -0.035 0.000 2.062 64 K HA -0.144 4.177 4.320 0.001 0.000 0.205 64 K C 2.358 178.937 176.600 -0.035 0.000 1.051 64 K CA 0.971 57.239 56.287 -0.032 0.000 0.941 64 K CB -0.037 32.447 32.500 -0.027 0.000 0.719 64 K HN -0.089 nan 8.250 nan 0.000 0.440 65 R N 1.398 121.875 120.500 -0.037 0.000 2.096 65 R HA -0.079 4.262 4.340 0.001 0.000 0.240 65 R C 1.910 178.183 176.300 -0.045 0.000 1.139 65 R CA 1.674 57.750 56.100 -0.040 0.000 0.952 65 R CB -0.739 29.538 30.300 -0.038 0.000 0.854 65 R HN 0.308 nan 8.270 nan 0.000 0.436 66 I N 0.053 120.593 120.570 -0.049 0.000 2.179 66 I HA -0.307 3.864 4.170 0.001 0.000 0.242 66 I C 2.111 178.199 176.117 -0.048 0.000 1.088 66 I CA 1.340 62.607 61.300 -0.054 0.000 1.357 66 I CB -0.280 37.682 38.000 -0.065 0.000 1.051 66 I HN 0.135 nan 8.210 nan 0.000 0.409 67 L N 0.082 121.279 121.223 -0.043 0.000 2.083 67 L HA -0.222 4.119 4.340 0.001 0.000 0.209 67 L C 2.649 179.496 176.870 -0.038 0.000 1.083 67 L CA 1.338 56.156 54.840 -0.037 0.000 0.752 67 L CB -0.682 41.358 42.059 -0.030 0.000 0.899 67 L HN 0.322 nan 8.230 nan 0.000 0.433 68 E N 0.669 120.844 120.200 -0.041 0.000 2.106 68 E HA -0.201 4.150 4.350 0.001 0.000 0.192 68 E C 2.303 178.867 176.600 -0.059 0.000 0.984 68 E CA 1.145 57.517 56.400 -0.048 0.000 0.806 68 E CB 0.045 29.717 29.700 -0.048 0.000 0.750 68 E HN 0.502 nan 8.360 nan 0.000 0.458 69 L N 0.156 121.345 121.223 -0.056 0.000 2.179 69 L HA -0.109 4.231 4.340 0.001 0.000 0.208 69 L C 2.525 179.364 176.870 -0.051 0.000 1.096 69 L CA 0.276 55.081 54.840 -0.059 0.000 0.779 69 L CB -0.106 41.926 42.059 -0.045 0.000 0.922 69 L HN 0.019 nan 8.230 nan 0.000 0.443 70 V N -0.306 119.581 119.914 -0.046 0.000 2.343 70 V HA -0.241 3.880 4.120 0.001 0.000 0.247 70 V C 2.524 178.597 176.094 -0.036 0.000 1.051 70 V CA 1.567 63.843 62.300 -0.039 0.000 1.036 70 V CB -0.427 31.374 31.823 -0.036 0.000 0.654 70 V HN 0.428 nan 8.190 nan 0.000 0.451 71 E N 0.292 120.469 120.200 -0.038 0.000 2.051 71 E HA -0.249 4.102 4.350 0.001 0.000 0.192 71 E C 2.220 178.794 176.600 -0.044 0.000 0.991 71 E CA 1.355 57.735 56.400 -0.033 0.000 0.799 71 E CB -0.306 29.375 29.700 -0.032 0.000 0.748 71 E HN 0.575 nan 8.360 nan 0.000 0.449 72 K N 0.875 121.231 120.400 -0.073 0.000 2.209 72 K HA -0.182 4.138 4.320 0.001 0.000 0.204 72 K C 2.176 178.724 176.600 -0.086 0.000 1.048 72 K CA 1.153 57.369 56.287 -0.119 0.000 0.940 72 K CB 0.090 32.462 32.500 -0.213 0.000 0.729 72 K HN -0.154 nan 8.250 nan 0.000 0.451 73 R N 0.385 120.855 120.500 -0.050 0.000 2.093 73 R HA 0.077 4.418 4.340 0.001 0.000 0.224 73 R C 1.725 178.000 176.300 -0.043 0.000 1.101 73 R CA 1.421 57.501 56.100 -0.033 0.000 0.979 73 R CB -0.499 29.785 30.300 -0.027 0.000 0.877 73 R HN 0.172 nan 8.270 nan 0.000 0.441 74 A N -0.066 122.737 122.820 -0.028 0.000 2.216 74 A HA -0.068 4.253 4.320 0.001 0.000 0.214 74 A C 1.886 179.472 177.584 0.004 0.000 1.160 74 A CA 1.350 53.381 52.037 -0.011 0.000 0.725 74 A CB -0.694 18.305 19.000 -0.003 0.000 0.784 74 A HN 0.475 nan 8.150 nan 0.000 0.472 75 S N -1.196 114.497 115.700 -0.012 0.000 2.593 75 S HA 0.328 4.799 4.470 0.001 0.000 0.217 75 S C 1.451 176.005 174.600 -0.077 0.000 0.966 75 S CA 1.178 59.394 58.200 0.027 0.000 0.914 75 S CB -0.553 62.678 63.200 0.052 0.000 0.776 75 S HN 1.818 nan 8.310 nan 0.000 0.523 76 G N 0.162 108.864 108.800 -0.163 0.000 2.189 76 G HA2 -0.347 3.614 3.960 0.001 0.000 0.267 76 G HA3 -0.347 3.614 3.960 0.001 0.000 0.267 76 G C -0.009 174.401 174.900 -0.816 0.000 0.975 76 G CA 0.367 45.312 45.100 -0.258 0.000 0.644 76 G HN 0.724 nan 8.290 nan 0.000 0.537 77 Y N 2.098 121.699 120.300 -1.165 0.000 2.811 77 Y HA 0.355 4.906 4.550 0.001 0.000 0.334 77 Y C -1.640 174.043 175.900 -0.361 0.000 1.247 77 Y CA -0.565 57.019 58.100 -0.860 0.000 1.526 77 Y CB 0.616 38.812 38.460 -0.441 0.000 1.284 77 Y HN 0.122 nan 8.280 nan 0.000 0.586 78 P HA -0.070 nan 4.420 nan 0.000 0.267 78 P C 0.394 177.558 177.300 -0.225 0.000 1.205 78 P CA 0.047 62.919 63.100 -0.381 0.000 0.765 78 P CB 0.802 32.055 31.700 -0.746 0.000 0.828 79 L N 4.618 125.744 121.223 -0.161 0.000 2.081 79 L HA -0.226 4.115 4.340 0.001 0.000 0.212 79 L C 1.908 178.636 176.870 -0.236 0.000 1.080 79 L CA 2.084 56.809 54.840 -0.193 0.000 0.754 79 L CB -1.028 40.861 42.059 -0.284 0.000 0.893 79 L HN 0.478 nan 8.230 nan 0.000 0.433 80 H N -2.414 116.538 119.070 -0.196 0.000 2.502 80 H HA -0.062 4.495 4.556 0.001 0.000 0.283 80 H C 1.950 177.221 175.328 -0.096 0.000 1.015 80 H CA 1.198 57.152 56.048 -0.157 0.000 1.298 80 H CB 0.027 29.673 29.762 -0.193 0.000 1.411 80 H HN 0.371 nan 8.280 nan 0.000 0.556 81 Y N 1.045 121.337 120.300 -0.013 0.000 2.145 81 Y HA -0.151 4.400 4.550 0.001 0.000 0.286 81 Y C 2.645 178.605 175.900 0.101 0.000 1.145 81 Y CA 0.435 58.529 58.100 -0.010 0.000 1.148 81 Y CB -0.773 37.553 38.460 -0.222 0.000 0.981 81 Y HN 0.078 nan 8.280 nan 0.000 0.507 82 I N -0.542 120.198 120.570 0.284 0.000 2.179 82 I HA -0.316 3.855 4.170 0.001 0.000 0.242 82 I C 2.202 178.369 176.117 0.083 0.000 1.088 82 I CA 1.321 62.730 61.300 0.180 0.000 1.357 82 I CB -0.504 37.564 38.000 0.114 0.000 1.051 82 I HN 0.153 nan 8.210 nan 0.000 0.409 83 L N 0.117 121.358 121.223 0.031 0.000 2.201 83 L HA -0.038 4.303 4.340 0.001 0.000 0.212 83 L C 1.837 178.742 176.870 0.059 0.000 1.105 83 L CA 0.996 55.842 54.840 0.008 0.000 0.775 83 L CB -0.892 41.132 42.059 -0.058 0.000 0.913 83 L HN 0.572 nan 8.230 nan 0.000 0.440 84 G N 0.331 109.196 108.800 0.107 0.000 2.148 84 G HA2 -0.284 3.677 3.960 0.001 0.000 0.254 84 G HA3 -0.284 3.677 3.960 0.001 0.000 0.254 84 G C 0.081 175.052 174.900 0.118 0.000 0.981 84 G CA 0.394 45.566 45.100 0.119 0.000 0.670 84 G HN 0.463 nan 8.290 nan 0.000 0.528 85 E N -1.254 119.028 120.200 0.137 0.000 2.375 85 E HA 0.611 4.962 4.350 0.001 0.000 0.280 85 E C -1.128 175.601 176.600 0.215 0.000 0.972 85 E CA -0.977 55.513 56.400 0.150 0.000 0.782 85 E CB 1.684 31.453 29.700 0.116 0.000 1.229 85 E HN 0.103 nan 8.360 nan 0.000 0.439 86 K N 1.850 122.364 120.400 0.189 0.000 2.525 86 K HA 0.277 4.598 4.320 0.001 0.000 0.254 86 K C -1.829 174.897 176.600 0.211 0.000 0.934 86 K CA -0.601 55.757 56.287 0.118 0.000 0.802 86 K CB 1.793 34.236 32.500 -0.096 0.000 1.295 86 K HN 0.380 nan 8.250 nan 0.000 0.433 87 E N 3.616 123.922 120.200 0.177 0.000 2.200 87 E HA 0.492 4.842 4.350 0.001 0.000 0.283 87 E C -1.589 175.178 176.600 0.278 0.000 1.015 87 E CA -0.471 56.065 56.400 0.227 0.000 0.819 87 E CB 0.543 30.334 29.700 0.152 0.000 1.081 87 E HN 0.450 nan 8.360 nan 0.000 0.397 88 F N 5.939 126.006 119.950 0.196 0.000 2.573 88 F HA 0.299 4.827 4.527 0.001 0.000 0.316 88 F C -0.620 175.282 175.800 0.170 0.000 1.148 88 F CA -0.847 57.204 58.000 0.085 0.000 0.940 88 F CB 1.344 40.261 39.000 -0.139 0.000 1.214 88 F HN 0.502 nan 8.300 nan 0.000 0.448 89 M N 5.034 124.420 119.600 -0.357 0.000 2.302 89 M HA -0.205 4.276 4.480 0.001 0.000 0.200 89 M C 1.109 177.478 176.300 0.114 0.000 0.366 89 M CA 1.333 56.562 55.300 -0.119 0.000 0.440 89 M CB -2.270 30.408 32.600 0.129 0.000 1.475 89 M HN 1.410 nan 8.290 nan 0.000 0.905 90 G N -0.537 108.309 108.800 0.076 0.000 2.189 90 G HA2 -0.289 3.672 3.960 0.001 0.000 0.267 90 G HA3 -0.289 3.672 3.960 0.001 0.000 0.267 90 G C 0.131 175.132 174.900 0.168 0.000 0.975 90 G CA 0.734 45.900 45.100 0.111 0.000 0.644 90 G HN 0.523 nan 8.290 nan 0.000 0.537 91 L N 0.716 122.069 121.223 0.216 0.000 2.334 91 L HA 0.687 5.028 4.340 0.001 0.000 0.273 91 L C 0.718 177.707 176.870 0.198 0.000 1.013 91 L CA -0.491 54.426 54.840 0.129 0.000 0.816 91 L CB 2.109 44.093 42.059 -0.126 0.000 1.278 91 L HN 0.251 nan 8.230 nan 0.000 0.431 92 S N 1.763 117.557 115.700 0.157 0.000 2.438 92 S HA 0.537 5.008 4.470 0.001 0.000 0.293 92 S C -0.900 173.731 174.600 0.052 0.000 1.141 92 S CA -0.418 57.878 58.200 0.160 0.000 1.080 92 S CB 0.137 63.401 63.200 0.106 0.000 0.978 92 S HN 0.322 nan 8.310 nan 0.000 0.479 93 F N 4.130 124.159 119.950 0.131 0.000 2.388 93 F HA 0.408 4.936 4.527 0.002 0.000 0.358 93 F C 0.396 176.230 175.800 0.057 0.000 1.122 93 F CA -0.940 57.112 58.000 0.086 0.000 1.056 93 F CB 1.259 40.264 39.000 0.007 0.000 1.155 93 F HN 0.457 nan 8.300 nan 0.000 0.461 94 L N 5.444 126.749 121.223 0.137 0.000 2.700 94 L HA 0.095 4.436 4.340 0.001 0.000 0.276 94 L C 0.040 177.002 176.870 0.154 0.000 1.200 94 L CA -0.037 54.873 54.840 0.116 0.000 0.951 94 L CB -0.476 41.621 42.059 0.063 0.000 1.226 94 L HN 0.416 nan 8.230 nan 0.000 0.489 95 V N 1.276 121.281 119.914 0.153 0.000 3.001 95 V HA 0.921 5.041 4.120 0.001 0.000 0.314 95 V C -0.537 175.703 176.094 0.244 0.000 1.099 95 V CA -0.645 61.760 62.300 0.174 0.000 0.989 95 V CB 2.043 33.941 31.823 0.125 0.000 1.040 95 V HN 0.906 nan 8.190 nan 0.000 0.434 96 E N 0.132 120.507 120.200 0.292 0.000 2.422 96 E HA 0.390 4.741 4.350 0.001 0.000 0.280 96 E C -1.053 175.454 176.600 -0.155 0.000 1.091 96 E CA -0.957 55.530 56.400 0.145 0.000 0.849 96 E CB 1.602 31.337 29.700 0.060 0.000 1.353 96 E HN 0.767 nan 8.360 nan 0.000 0.449 97 E N -0.365 119.504 120.200 -0.553 0.000 2.608 97 E HA 0.167 4.517 4.350 0.001 0.000 0.259 97 E C 0.681 177.135 176.600 -0.244 0.000 0.951 97 E CA 2.263 58.239 56.400 -0.707 0.000 0.945 97 E CB 0.154 29.627 29.700 -0.378 0.000 0.916 97 E HN 0.831 nan 8.360 nan 0.000 0.477 98 G N 2.000 110.715 108.800 -0.142 0.000 2.175 98 G HA2 -0.233 3.727 3.960 0.001 0.000 0.244 98 G HA3 -0.233 3.727 3.960 0.001 0.000 0.244 98 G C -0.184 174.764 174.900 0.080 0.000 0.982 98 G CA 0.024 45.127 45.100 0.005 0.000 0.641 98 G HN 0.460 nan 8.290 nan 0.000 0.527 99 V N 1.069 121.078 119.914 0.157 0.000 2.487 99 V HA 0.632 4.753 4.120 0.001 0.000 0.298 99 V C 0.320 176.553 176.094 0.232 0.000 1.028 99 V CA -1.162 61.248 62.300 0.183 0.000 0.860 99 V CB 1.598 33.522 31.823 0.168 0.000 0.991 99 V HN 0.382 nan 8.190 nan 0.000 0.427 100 F N 4.684 124.635 119.950 0.002 0.000 2.602 100 F HA 0.239 4.766 4.527 0.001 0.000 0.367 100 F C 0.331 176.060 175.800 -0.118 0.000 1.126 100 F CA 0.486 58.442 58.000 -0.073 0.000 1.321 100 F CB 0.749 39.670 39.000 -0.132 0.000 1.094 100 F HN 0.277 nan 8.300 nan 0.000 0.594 101 V N 8.091 127.589 119.914 -0.693 0.000 2.383 101 V HA 0.256 4.377 4.120 0.001 0.000 0.275 101 V C -1.915 173.843 176.094 -0.560 0.000 1.036 101 V CA -1.869 60.115 62.300 -0.527 0.000 0.889 101 V CB 0.944 32.413 31.823 -0.591 0.000 0.985 101 V HN 0.628 nan 8.190 nan 0.000 0.459 102 P HA 0.064 nan 4.420 nan 0.000 0.263 102 P C -0.543 176.660 177.300 -0.161 0.000 1.175 102 P CA 0.159 63.061 63.100 -0.329 0.000 0.761 102 P CB 0.417 31.755 31.700 -0.603 0.000 0.794 103 R N 5.033 125.540 120.500 0.012 0.000 2.668 103 R HA 0.322 4.662 4.340 0.001 0.000 0.279 103 R C -1.530 174.908 176.300 0.231 0.000 0.976 103 R CA -2.487 53.656 56.100 0.073 0.000 0.978 103 R CB -0.112 30.246 30.300 0.097 0.000 1.133 103 R HN 0.285 nan 8.270 nan 0.000 0.484 104 P HA -0.161 nan 4.420 nan 0.000 0.217 104 P C 0.885 178.250 177.300 0.108 0.000 1.150 104 P CA 1.041 64.189 63.100 0.081 0.000 0.832 104 P CB 0.407 32.127 31.700 0.033 0.000 0.787 105 E N -0.241 120.051 120.200 0.154 0.000 2.160 105 E HA -0.112 4.238 4.350 0.001 0.000 0.195 105 E C 1.477 178.267 176.600 0.317 0.000 0.991 105 E CA 1.330 57.851 56.400 0.202 0.000 0.810 105 E CB -0.378 29.427 29.700 0.176 0.000 0.742 105 E HN 0.216 nan 8.360 nan 0.000 0.466 106 T N 0.768 115.530 114.554 0.348 0.000 3.035 106 T HA -0.063 4.288 4.350 0.001 0.000 0.268 106 T C 1.361 176.259 174.700 0.330 0.000 1.109 106 T CA 0.589 62.937 62.100 0.413 0.000 1.119 106 T CB -0.054 69.060 68.868 0.410 0.000 0.900 106 T HN 0.275 nan 8.240 nan 0.000 0.503 107 E N 1.222 121.466 120.200 0.074 0.000 2.204 107 E HA -0.128 4.223 4.350 0.001 0.000 0.194 107 E C 2.110 178.644 176.600 -0.111 0.000 0.989 107 E CA 0.808 57.046 56.400 -0.271 0.000 0.824 107 E CB -0.046 29.388 29.700 -0.444 0.000 0.756 107 E HN 0.619 nan 8.360 nan 0.000 0.477 108 E N 0.812 120.996 120.200 -0.025 0.000 2.106 108 E HA -0.141 4.209 4.350 0.001 0.000 0.192 108 E C 2.188 178.571 176.600 -0.361 0.000 0.984 108 E CA 0.342 56.674 56.400 -0.112 0.000 0.806 108 E CB -0.025 29.710 29.700 0.059 0.000 0.750 108 E HN 0.200 nan 8.360 nan 0.000 0.458 109 L N 0.762 121.739 121.223 -0.411 0.000 2.042 109 L HA -0.200 4.141 4.340 0.001 0.000 0.210 109 L C 2.257 179.017 176.870 -0.182 0.000 1.076 109 L CA 1.064 55.633 54.840 -0.451 0.000 0.749 109 L CB -0.065 41.941 42.059 -0.088 0.000 0.893 109 L HN -0.010 nan 8.230 nan 0.000 0.432 110 V N 0.032 119.917 119.914 -0.048 0.000 2.343 110 V HA -0.269 3.852 4.120 0.001 0.000 0.247 110 V C 2.361 178.440 176.094 -0.027 0.000 1.051 110 V CA 2.138 64.448 62.300 0.016 0.000 1.036 110 V CB -0.624 31.261 31.823 0.104 0.000 0.654 110 V HN 0.514 nan 8.190 nan 0.000 0.451 111 E N 0.254 120.406 120.200 -0.080 0.000 2.072 111 E HA -0.156 4.195 4.350 0.001 0.000 0.191 111 E C 2.215 178.763 176.600 -0.087 0.000 0.985 111 E CA 1.120 57.471 56.400 -0.081 0.000 0.801 111 E CB -0.247 29.392 29.700 -0.102 0.000 0.750 111 E HN 0.490 nan 8.360 nan 0.000 0.452 112 L N 0.679 121.818 121.223 -0.141 0.000 2.127 112 L HA -0.197 4.144 4.340 0.001 0.000 0.211 112 L C 2.523 179.352 176.870 -0.067 0.000 1.089 112 L CA 1.016 55.780 54.840 -0.125 0.000 0.757 112 L CB -0.445 41.486 42.059 -0.214 0.000 0.899 112 L HN 0.164 nan 8.230 nan 0.000 0.434 113 A N -0.064 122.723 122.820 -0.055 0.000 1.897 113 A HA -0.075 4.246 4.320 0.001 0.000 0.215 113 A C 2.250 179.842 177.584 0.013 0.000 1.181 113 A CA 0.990 53.022 52.037 -0.008 0.000 0.620 113 A CB -0.503 18.498 19.000 0.002 0.000 0.821 113 A HN 0.312 nan 8.150 nan 0.000 0.443 114 L N -0.610 120.620 121.223 0.012 0.000 2.017 114 L HA -0.197 4.144 4.340 0.001 0.000 0.208 114 L C 2.672 179.544 176.870 0.002 0.000 1.073 114 L CA 1.344 56.199 54.840 0.023 0.000 0.745 114 L CB -0.602 41.478 42.059 0.034 0.000 0.894 114 L HN 0.256 nan 8.230 nan 0.000 0.432 115 E N 0.461 120.650 120.200 -0.019 0.000 2.065 115 E HA -0.246 4.104 4.350 0.001 0.000 0.201 115 E C 2.245 178.829 176.600 -0.028 0.000 1.016 115 E CA 1.463 57.843 56.400 -0.033 0.000 0.818 115 E CB -0.664 29.010 29.700 -0.043 0.000 0.749 115 E HN 0.393 nan 8.360 nan 0.000 0.453 116 L N -0.026 121.202 121.223 0.009 0.000 2.079 116 L HA -0.169 4.171 4.340 0.001 0.000 0.210 116 L C 2.494 179.434 176.870 0.117 0.000 1.081 116 L CA 0.801 55.687 54.840 0.076 0.000 0.752 116 L CB -0.371 41.769 42.059 0.134 0.000 0.896 116 L HN 0.117 nan 8.230 nan 0.000 0.433 117 I N -0.692 119.923 120.570 0.074 0.000 2.226 117 I HA -0.283 3.887 4.170 0.001 0.000 0.245 117 I C 2.786 178.930 176.117 0.044 0.000 1.100 117 I CA 1.298 62.640 61.300 0.071 0.000 1.374 117 I CB -0.212 37.816 38.000 0.046 0.000 1.057 117 I HN 0.165 nan 8.210 nan 0.000 0.413 118 R N 0.477 120.981 120.500 0.005 0.000 2.057 118 R HA -0.179 4.161 4.340 0.001 0.000 0.229 118 R C 2.330 178.592 176.300 -0.063 0.000 1.136 118 R CA 1.367 57.455 56.100 -0.021 0.000 0.952 118 R CB -0.368 29.913 30.300 -0.031 0.000 0.848 118 R HN 0.231 nan 8.270 nan 0.000 0.430 119 K N 0.080 120.402 120.400 -0.131 0.000 2.113 119 K HA -0.194 4.127 4.320 0.001 0.000 0.208 119 K C 0.843 177.219 176.600 -0.372 0.000 1.047 119 K CA 1.665 57.772 56.287 -0.299 0.000 0.928 119 K CB 0.020 32.238 32.500 -0.471 0.000 0.716 119 K HN 0.203 nan 8.250 nan 0.000 0.446 120 Y N -1.101 119.195 120.300 -0.005 0.000 2.481 120 Y HA 0.305 4.856 4.550 0.001 0.000 0.247 120 Y C 0.951 176.847 175.900 -0.005 0.000 1.151 120 Y CA -0.051 58.046 58.100 -0.005 0.000 1.238 120 Y CB 1.185 39.642 38.460 -0.006 0.000 1.179 120 Y HN 0.219 nan 8.280 nan 0.000 0.524 121 G N 1.629 110.491 108.800 0.103 0.000 2.273 121 G HA2 -0.314 3.647 3.960 0.001 0.000 0.280 121 G HA3 -0.314 3.647 3.960 0.001 0.000 0.280 121 G C 0.087 175.028 174.900 0.068 0.000 1.047 121 G CA 0.037 45.179 45.100 0.070 0.000 0.869 121 G HN 0.362 nan 8.290 nan 0.000 0.502 122 I N -0.667 119.951 120.570 0.079 0.000 2.588 122 I HA 0.151 4.322 4.170 0.001 0.000 0.283 122 I C 1.487 177.612 176.117 0.014 0.000 1.119 122 I CA 0.432 61.758 61.300 0.044 0.000 1.419 122 I CB 1.018 39.048 38.000 0.050 0.000 1.394 122 I HN 0.155 nan 8.210 nan 0.000 0.562 123 K N 2.734 123.129 120.400 -0.009 0.000 2.391 123 K HA 0.179 4.500 4.320 0.001 0.000 0.197 123 K C -0.205 176.351 176.600 -0.073 0.000 1.087 123 K CA 0.350 56.622 56.287 -0.026 0.000 1.012 123 K CB 0.732 33.224 32.500 -0.014 0.000 0.925 123 K HN 0.552 nan 8.250 nan 0.000 0.547 124 T N 1.547 116.047 114.554 -0.090 0.000 2.840 124 T HA 0.415 4.766 4.350 0.001 0.000 0.287 124 T C -0.863 173.744 174.700 -0.156 0.000 0.991 124 T CA -0.521 61.476 62.100 -0.172 0.000 0.964 124 T CB 2.172 70.971 68.868 -0.116 0.000 0.954 124 T HN -0.261 nan 8.240 nan 0.000 0.438 125 V N 1.966 121.751 119.914 -0.215 0.000 2.914 125 V HA 0.943 5.064 4.120 0.001 0.000 0.314 125 V C -0.269 175.735 176.094 -0.150 0.000 1.084 125 V CA -0.979 61.241 62.300 -0.133 0.000 0.963 125 V CB 2.047 33.818 31.823 -0.086 0.000 1.025 125 V HN 1.051 nan 8.190 nan 0.000 0.432 126 A N 1.723 124.500 122.820 -0.072 0.000 2.374 126 A HA 0.815 5.136 4.320 0.001 0.000 0.317 126 A C -1.304 176.266 177.584 -0.022 0.000 1.094 126 A CA -0.429 51.580 52.037 -0.048 0.000 0.765 126 A CB 1.591 20.589 19.000 -0.002 0.000 1.268 126 A HN 0.792 nan 8.150 nan 0.000 0.438 127 D N 1.951 122.346 120.400 -0.009 0.000 2.421 127 D HA 0.422 5.062 4.640 0.001 0.000 0.254 127 D C -0.916 175.399 176.300 0.025 0.000 1.238 127 D CA -0.113 53.897 54.000 0.016 0.000 0.919 127 D CB 0.408 41.249 40.800 0.069 0.000 1.152 127 D HN 0.397 nan 8.370 nan 0.000 0.552 128 I N 2.785 123.362 120.570 0.012 0.000 2.396 128 I HA 0.389 4.560 4.170 0.001 0.000 0.289 128 I C 1.249 177.341 176.117 -0.043 0.000 1.056 128 I CA -0.246 61.075 61.300 0.035 0.000 1.365 128 I CB 1.217 39.283 38.000 0.111 0.000 1.407 128 I HN 0.713 nan 8.210 nan 0.000 0.509 129 G N 3.656 112.432 108.800 -0.039 0.000 2.417 129 G HA2 -0.247 3.713 3.960 0.001 0.000 0.291 129 G HA3 -0.247 3.713 3.960 0.001 0.000 0.291 129 G C 0.563 175.404 174.900 -0.098 0.000 1.094 129 G CA 0.356 45.393 45.100 -0.105 0.000 1.146 129 G HN 0.735 nan 8.290 nan 0.000 0.519 130 T N -0.460 114.086 114.554 -0.013 0.000 3.035 130 T HA 0.346 4.697 4.350 0.001 0.000 0.268 130 T C 2.578 177.274 174.700 -0.006 0.000 1.109 130 T CA 2.340 64.458 62.100 0.030 0.000 1.119 130 T CB -0.565 68.406 68.868 0.172 0.000 0.900 130 T HN 2.364 nan 8.240 nan 0.000 0.503 131 G N 1.038 109.829 108.800 -0.014 0.000 2.665 131 G HA2 -0.420 3.541 3.960 0.001 0.000 0.326 131 G HA3 -0.420 3.541 3.960 0.001 0.000 0.326 131 G C 1.376 176.299 174.900 0.038 0.000 1.231 131 G CA 1.699 46.800 45.100 0.002 0.000 0.992 131 G HN 1.088 nan 8.290 nan 0.000 0.549 132 S N 0.545 116.242 115.700 -0.004 0.000 2.474 132 S HA 0.335 4.805 4.470 0.001 0.000 0.235 132 S C 2.318 176.961 174.600 0.072 0.000 0.997 132 S CA 1.612 59.832 58.200 0.033 0.000 0.949 132 S CB 0.082 63.263 63.200 -0.032 0.000 0.766 132 S HN 2.827 nan 8.310 nan 0.000 0.517 133 G N 0.242 109.033 108.800 -0.014 0.000 2.184 133 G HA2 -0.112 3.849 3.960 0.001 0.000 0.206 133 G HA3 -0.112 3.849 3.960 0.001 0.000 0.206 133 G C 0.963 175.739 174.900 -0.205 0.000 0.995 133 G CA 0.275 45.384 45.100 0.016 0.000 0.651 133 G HN 1.018 nan 8.290 nan 0.000 0.511 134 A N 0.506 122.925 122.820 -0.668 0.000 1.869 134 A HA 0.047 4.367 4.320 0.001 0.000 0.218 134 A C 2.341 179.592 177.584 -0.555 0.000 1.203 134 A CA 2.162 53.392 52.037 -1.345 0.000 0.638 134 A CB -0.511 17.418 19.000 -1.785 0.000 0.831 134 A HN 0.888 nan 8.150 nan 0.000 0.450 135 I N -0.587 119.799 120.570 -0.307 0.000 2.058 135 I HA -0.236 3.935 4.170 0.001 0.000 0.235 135 I C 2.807 178.962 176.117 0.064 0.000 1.053 135 I CA 1.486 62.776 61.300 -0.016 0.000 1.313 135 I CB -0.880 37.120 38.000 0.001 0.000 1.039 135 I HN 0.409 nan 8.210 nan 0.000 0.396 136 G N 0.154 109.041 108.800 0.144 0.000 2.440 136 G HA2 -0.188 3.772 3.960 0.001 0.000 0.218 136 G HA3 -0.188 3.772 3.960 0.001 0.000 0.218 136 G C 1.687 176.697 174.900 0.183 0.000 1.154 136 G CA 1.030 46.321 45.100 0.319 0.000 0.767 136 G HN 0.266 nan 8.290 nan 0.000 0.552 137 V N 0.850 120.694 119.914 -0.115 0.000 2.453 137 V HA -0.136 3.985 4.120 0.001 0.000 0.247 137 V C 3.074 179.064 176.094 -0.173 0.000 1.048 137 V CA 2.049 64.149 62.300 -0.335 0.000 1.049 137 V CB -0.254 31.376 31.823 -0.323 0.000 0.672 137 V HN 0.349 nan 8.190 nan 0.000 0.457 138 S N -0.057 115.620 115.700 -0.039 0.000 2.368 138 S HA -0.152 4.318 4.470 0.001 0.000 0.224 138 S C 2.037 176.547 174.600 -0.150 0.000 1.029 138 S CA 1.418 59.535 58.200 -0.138 0.000 0.988 138 S CB -0.162 63.153 63.200 0.192 0.000 0.838 138 S HN 0.382 nan 8.310 nan 0.000 0.462 139 V N 1.860 121.779 119.914 0.008 0.000 2.407 139 V HA -0.188 3.933 4.120 0.001 0.000 0.248 139 V C 2.566 178.658 176.094 -0.004 0.000 1.055 139 V CA 1.730 64.056 62.300 0.044 0.000 1.049 139 V CB -1.079 30.782 31.823 0.064 0.000 0.662 139 V HN 0.540 nan 8.190 nan 0.000 0.455 140 A N -0.395 122.402 122.820 -0.038 0.000 1.897 140 A HA -0.165 4.156 4.320 0.001 0.000 0.215 140 A C 2.200 179.707 177.584 -0.128 0.000 1.181 140 A CA 1.779 53.787 52.037 -0.048 0.000 0.620 140 A CB -0.467 18.528 19.000 -0.008 0.000 0.821 140 A HN 0.399 nan 8.150 nan 0.000 0.443 141 K N -0.546 119.678 120.400 -0.293 0.000 2.074 141 K HA -0.124 4.197 4.320 0.001 0.000 0.209 141 K C 0.564 177.011 176.600 -0.254 0.000 1.048 141 K CA 1.671 57.698 56.287 -0.434 0.000 0.926 141 K CB -0.477 31.489 32.500 -0.889 0.000 0.713 141 K HN 0.427 nan 8.250 nan 0.000 0.444 142 F N -0.358 119.589 119.950 -0.004 0.000 2.639 142 F HA 0.334 4.861 4.527 0.001 0.000 0.302 142 F C 0.450 176.246 175.800 -0.005 0.000 1.097 142 F CA -0.261 57.734 58.000 -0.007 0.000 1.294 142 F CB -0.193 38.800 39.000 -0.011 0.000 1.027 142 F HN -0.037 nan 8.300 nan 0.000 0.550 143 S N -2.155 113.620 115.700 0.124 0.000 2.752 143 S HA 0.380 4.851 4.470 0.001 0.000 0.284 143 S C -0.345 174.280 174.600 0.042 0.000 1.189 143 S CA -0.786 57.461 58.200 0.079 0.000 0.835 143 S CB 1.766 65.007 63.200 0.068 0.000 1.192 143 S HN -0.059 nan 8.310 nan 0.000 0.506 144 D N 0.935 121.353 120.400 0.029 0.000 2.368 144 D HA 0.404 5.044 4.640 0.001 0.000 0.218 144 D C 0.733 177.035 176.300 0.004 0.000 1.112 144 D CA 0.157 54.167 54.000 0.017 0.000 0.834 144 D CB 0.528 41.338 40.800 0.018 0.000 0.953 144 D HN 0.745 nan 8.370 nan 0.000 0.505 145 A N 1.134 123.953 122.820 -0.003 0.000 2.425 145 A HA 0.397 4.717 4.320 0.001 0.000 0.242 145 A C 0.441 177.994 177.584 -0.051 0.000 1.077 145 A CA -0.355 51.663 52.037 -0.031 0.000 0.781 145 A CB 0.076 19.057 19.000 -0.032 0.000 1.020 145 A HN 0.303 nan 8.150 nan 0.000 0.494 146 I N -0.154 120.351 120.570 -0.108 0.000 2.428 146 I HA 0.665 4.835 4.170 0.001 0.000 0.296 146 I C -0.680 175.237 176.117 -0.333 0.000 0.985 146 I CA -0.527 60.679 61.300 -0.157 0.000 1.260 146 I CB 1.696 39.621 38.000 -0.125 0.000 1.389 146 I HN 0.209 nan 8.210 nan 0.000 0.484 147 V N 6.403 126.149 119.914 -0.279 0.000 2.448 147 V HA 0.420 4.541 4.120 0.001 0.000 0.295 147 V C -0.694 175.155 176.094 -0.410 0.000 1.025 147 V CA -0.304 61.814 62.300 -0.303 0.000 0.859 147 V CB 1.113 32.926 31.823 -0.016 0.000 0.988 147 V HN 0.520 nan 8.190 nan 0.000 0.431 148 F N 3.480 123.233 119.950 -0.328 0.000 2.391 148 F HA 0.768 5.296 4.527 0.001 0.000 0.359 148 F C 0.594 176.107 175.800 -0.478 0.000 1.122 148 F CA -0.857 56.740 58.000 -0.673 0.000 1.120 148 F CB 1.250 39.468 39.000 -1.303 0.000 1.142 148 F HN 0.543 nan 8.300 nan 0.000 0.483 149 A N 2.204 124.945 122.820 -0.131 0.000 2.365 149 A HA 0.878 5.199 4.320 0.001 0.000 0.318 149 A C -0.235 177.476 177.584 0.211 0.000 1.091 149 A CA -0.532 51.481 52.037 -0.040 0.000 0.763 149 A CB 1.240 20.053 19.000 -0.311 0.000 1.248 149 A HN 0.718 nan 8.150 nan 0.000 0.442 150 T N -1.219 113.437 114.554 0.170 0.000 2.906 150 T HA 0.796 5.147 4.350 0.001 0.000 0.295 150 T C -1.438 173.307 174.700 0.076 0.000 1.075 150 T CA -0.613 61.580 62.100 0.155 0.000 1.005 150 T CB 2.217 71.190 68.868 0.175 0.000 1.136 150 T HN 0.598 nan 8.240 nan 0.000 0.498 151 D N 0.372 120.801 120.400 0.050 0.000 2.836 151 D HA 0.178 4.819 4.640 0.001 0.000 0.215 151 D C 1.331 177.632 176.300 0.002 0.000 1.255 151 D CA -0.454 53.552 54.000 0.011 0.000 0.822 151 D CB 2.612 43.425 40.800 0.021 0.000 1.656 151 D HN 0.546 nan 8.370 nan 0.000 0.511 152 V N 1.101 121.001 119.914 -0.022 0.000 2.759 152 V HA 0.005 4.126 4.120 0.001 0.000 0.256 152 V C 1.060 177.153 176.094 -0.001 0.000 1.080 152 V CA 1.216 63.506 62.300 -0.015 0.000 1.101 152 V CB -0.369 31.437 31.823 -0.028 0.000 0.698 152 V HN 0.388 nan 8.190 nan 0.000 0.477 153 S N 0.031 115.733 115.700 0.002 0.000 2.439 153 S HA 0.307 4.778 4.470 0.001 0.000 0.282 153 S C 1.285 175.899 174.600 0.025 0.000 1.170 153 S CA 0.308 58.517 58.200 0.015 0.000 1.054 153 S CB 1.009 64.220 63.200 0.018 0.000 0.956 153 S HN 0.453 nan 8.310 nan 0.000 0.490 154 S N 3.971 119.686 115.700 0.024 0.000 2.389 154 S HA -0.208 4.263 4.470 0.001 0.000 0.231 154 S C 1.820 176.443 174.600 0.038 0.000 1.052 154 S CA 2.148 60.365 58.200 0.029 0.000 1.053 154 S CB -0.435 62.778 63.200 0.022 0.000 0.886 154 S HN 0.867 nan 8.310 nan 0.000 0.456 155 K N 1.260 121.681 120.400 0.036 0.000 2.097 155 K HA 0.108 4.429 4.320 0.001 0.000 0.205 155 K C 1.990 178.624 176.600 0.058 0.000 1.050 155 K CA 1.289 57.601 56.287 0.041 0.000 0.938 155 K CB -0.643 31.877 32.500 0.033 0.000 0.718 155 K HN 0.258 nan 8.250 nan 0.000 0.442 156 A N 0.302 123.157 122.820 0.059 0.000 1.873 156 A HA -0.165 4.155 4.320 0.001 0.000 0.218 156 A C 2.302 179.943 177.584 0.094 0.000 1.193 156 A CA 2.107 54.188 52.037 0.072 0.000 0.629 156 A CB -1.060 17.973 19.000 0.054 0.000 0.826 156 A HN 0.128 nan 8.150 nan 0.000 0.447 157 V N -0.013 119.953 119.914 0.086 0.000 2.282 157 V HA -0.325 3.796 4.120 0.001 0.000 0.249 157 V C 2.581 178.744 176.094 0.116 0.000 1.057 157 V CA 2.578 64.942 62.300 0.107 0.000 1.032 157 V CB -0.789 31.082 31.823 0.079 0.000 0.645 157 V HN 0.796 nan 8.190 nan 0.000 0.447 158 E N -0.301 119.951 120.200 0.086 0.000 2.051 158 E HA -0.214 4.137 4.350 0.001 0.000 0.192 158 E C 2.152 178.803 176.600 0.085 0.000 0.991 158 E CA 1.479 57.925 56.400 0.077 0.000 0.799 158 E CB -0.025 29.709 29.700 0.056 0.000 0.748 158 E HN 0.448 nan 8.360 nan 0.000 0.449 159 I N 1.019 121.643 120.570 0.089 0.000 2.439 159 I HA -0.139 4.032 4.170 0.001 0.000 0.251 159 I C 2.413 178.597 176.117 0.111 0.000 1.139 159 I CA 1.137 62.492 61.300 0.092 0.000 1.438 159 I CB -1.554 36.503 38.000 0.095 0.000 1.085 159 I HN 0.157 nan 8.210 nan 0.000 0.427 160 A N 1.154 124.063 122.820 0.148 0.000 1.897 160 A HA -0.159 4.162 4.320 0.001 0.000 0.215 160 A C 2.459 180.150 177.584 0.178 0.000 1.181 160 A CA 1.014 53.164 52.037 0.189 0.000 0.620 160 A CB -0.428 18.774 19.000 0.337 0.000 0.821 160 A HN 0.329 nan 8.150 nan 0.000 0.443 161 R N -0.059 120.569 120.500 0.214 0.000 2.081 161 R HA -0.077 4.263 4.340 0.001 0.000 0.235 161 R C 2.168 178.510 176.300 0.069 0.000 1.131 161 R CA 1.385 57.593 56.100 0.180 0.000 0.960 161 R CB -0.364 30.028 30.300 0.153 0.000 0.856 161 R HN 0.423 nan 8.270 nan 0.000 0.436 162 K N 0.643 121.072 120.400 0.049 0.000 2.032 162 K HA -0.121 4.200 4.320 0.001 0.000 0.209 162 K C 1.832 178.403 176.600 -0.048 0.000 1.048 162 K CA 1.361 57.649 56.287 0.001 0.000 0.927 162 K CB -0.208 32.299 32.500 0.011 0.000 0.712 162 K HN 0.167 nan 8.250 nan 0.000 0.441 163 N N 0.774 119.454 118.700 -0.034 0.000 2.149 163 N HA -0.150 4.591 4.740 0.001 0.000 0.188 163 N C 1.670 177.088 175.510 -0.153 0.000 1.019 163 N CA 1.265 54.257 53.050 -0.095 0.000 0.857 163 N CB -0.260 38.234 38.487 0.013 0.000 0.997 163 N HN 0.206 nan 8.380 nan 0.000 0.426 164 A N 0.975 123.674 122.820 -0.201 0.000 1.877 164 A HA -0.157 4.164 4.320 0.001 0.000 0.216 164 A C 2.222 179.726 177.584 -0.134 0.000 1.186 164 A CA 1.674 53.562 52.037 -0.248 0.000 0.620 164 A CB -0.518 18.357 19.000 -0.209 0.000 0.822 164 A HN 0.252 nan 8.150 nan 0.000 0.443 165 E N 0.423 120.566 120.200 -0.095 0.000 2.110 165 E HA -0.203 4.147 4.350 0.001 0.000 0.193 165 E C 2.096 178.615 176.600 -0.136 0.000 0.988 165 E CA 1.578 57.927 56.400 -0.085 0.000 0.804 165 E CB -0.345 29.323 29.700 -0.053 0.000 0.745 165 E HN 0.605 nan 8.360 nan 0.000 0.458 166 R N -0.862 119.515 120.500 -0.205 0.000 2.237 166 R HA -0.107 4.234 4.340 0.001 0.000 0.219 166 R C 0.715 176.693 176.300 -0.537 0.000 1.080 166 R CA 1.286 57.173 56.100 -0.354 0.000 0.995 166 R CB -0.140 29.903 30.300 -0.428 0.000 0.875 166 R HN 0.296 nan 8.270 nan 0.000 0.462 167 H N -1.105 117.831 119.070 -0.223 0.000 2.581 167 H HA 0.194 4.751 4.556 0.001 0.000 0.275 167 H C 0.582 175.805 175.328 -0.175 0.000 1.126 167 H CA 0.411 56.325 56.048 -0.223 0.000 1.097 167 H CB 1.281 30.848 29.762 -0.326 0.000 1.626 167 H HN 0.485 nan 8.280 nan 0.000 0.565 168 G N 1.766 110.526 108.800 -0.067 0.000 2.179 168 G HA2 -0.313 3.647 3.960 0.001 0.000 0.257 168 G HA3 -0.313 3.647 3.960 0.001 0.000 0.257 168 G C 0.870 175.735 174.900 -0.058 0.000 1.010 168 G CA 0.781 45.846 45.100 -0.057 0.000 0.736 168 G HN 0.452 nan 8.290 nan 0.000 0.513 169 V N -3.422 116.445 119.914 -0.079 0.000 3.006 169 V HA 0.568 4.689 4.120 0.001 0.000 0.357 169 V C 1.678 177.715 176.094 -0.096 0.000 1.377 169 V CA 1.100 63.349 62.300 -0.085 0.000 1.198 169 V CB 0.422 32.181 31.823 -0.106 0.000 1.216 169 V HN 0.149 nan 8.190 nan 0.000 0.520 170 S N 2.602 118.246 115.700 -0.092 0.000 2.442 170 S HA -0.141 4.330 4.470 0.001 0.000 0.236 170 S C 1.613 176.070 174.600 -0.239 0.000 1.007 170 S CA 1.884 60.015 58.200 -0.115 0.000 0.965 170 S CB -0.259 62.908 63.200 -0.054 0.000 0.773 170 S HN 0.980 nan 8.310 nan 0.000 0.504 171 D N 0.008 120.312 120.400 -0.161 0.000 2.340 171 D HA 0.015 4.656 4.640 0.001 0.000 0.220 171 D C 1.138 177.348 176.300 -0.149 0.000 1.039 171 D CA 0.151 54.086 54.000 -0.108 0.000 0.866 171 D CB -0.008 40.809 40.800 0.028 0.000 0.913 171 D HN 0.288 nan 8.370 nan 0.000 0.523 172 R N -1.062 119.269 120.500 -0.281 0.000 2.541 172 R HA 0.199 4.540 4.340 0.001 0.000 0.332 172 R C -0.789 175.397 176.300 -0.191 0.000 0.951 172 R CA -0.330 55.691 56.100 -0.132 0.000 1.136 172 R CB 1.014 31.296 30.300 -0.030 0.000 1.449 172 R HN 0.059 nan 8.270 nan 0.000 0.531 173 F N 0.992 120.565 119.950 -0.628 0.000 2.539 173 F HA 0.486 5.013 4.527 0.001 0.000 0.328 173 F C -1.583 173.918 175.800 -0.498 0.000 1.148 173 F CA -0.952 56.824 58.000 -0.374 0.000 0.940 173 F CB 1.014 39.898 39.000 -0.193 0.000 1.194 173 F HN -0.250 nan 8.300 nan 0.000 0.438 174 F N 6.122 125.887 119.950 -0.308 0.000 2.529 174 F HA 0.651 5.179 4.527 0.001 0.000 0.320 174 F C -0.784 174.946 175.800 -0.116 0.000 1.118 174 F CA -1.252 56.733 58.000 -0.025 0.000 0.915 174 F CB 1.989 41.144 39.000 0.257 0.000 1.161 174 F HN 0.308 nan 8.300 nan 0.000 0.445 175 V N 4.817 124.823 119.914 0.154 0.000 2.656 175 V HA 0.751 4.872 4.120 0.001 0.000 0.307 175 V C -1.040 175.149 176.094 0.158 0.000 1.051 175 V CA -0.510 61.863 62.300 0.121 0.000 0.893 175 V CB 1.948 33.836 31.823 0.109 0.000 0.999 175 V HN 0.849 nan 8.190 nan 0.000 0.426 176 R N 4.132 124.700 120.500 0.112 0.000 2.744 176 R HA 0.492 4.832 4.340 0.001 0.000 0.279 176 R C -1.045 175.238 176.300 -0.028 0.000 0.977 176 R CA -0.871 55.192 56.100 -0.062 0.000 0.906 176 R CB 2.302 32.373 30.300 -0.381 0.000 1.197 176 R HN 0.760 nan 8.270 nan 0.000 0.463 177 K N 1.264 121.645 120.400 -0.032 0.000 2.350 177 K HA 0.452 4.773 4.320 0.001 0.000 0.279 177 K C -0.249 176.335 176.600 -0.027 0.000 1.027 177 K CA 0.359 56.639 56.287 -0.012 0.000 0.969 177 K CB 0.687 33.184 32.500 -0.005 0.000 0.954 177 K HN 0.805 nan 8.250 nan 0.000 0.474 178 G N 2.511 111.308 108.800 -0.005 0.000 2.368 178 G HA2 -0.008 3.953 3.960 0.001 0.000 0.302 178 G HA3 -0.008 3.953 3.960 0.001 0.000 0.302 178 G C -1.799 173.112 174.900 0.019 0.000 1.329 178 G CA -0.940 44.163 45.100 0.006 0.000 0.935 178 G HN 0.659 nan 8.290 nan 0.000 0.590 179 E N -0.327 119.903 120.200 0.049 0.000 2.222 179 E HA 0.761 5.111 4.350 0.001 0.000 0.272 179 E C 0.413 177.119 176.600 0.178 0.000 0.982 179 E CA -0.738 55.672 56.400 0.016 0.000 0.842 179 E CB 1.523 31.244 29.700 0.035 0.000 1.144 179 E HN 0.642 nan 8.360 nan 0.000 0.397 180 F N 0.112 120.135 119.950 0.122 0.000 2.944 180 F HA -0.404 4.123 4.527 0.001 0.000 0.240 180 F C 1.175 177.058 175.800 0.137 0.000 1.478 180 F CA 1.579 59.657 58.000 0.131 0.000 1.867 180 F CB -0.900 38.223 39.000 0.204 0.000 0.505 180 F HN 0.492 nan 8.300 nan 0.000 0.300 181 L N 0.162 121.607 121.223 0.371 0.000 2.857 181 L HA 0.162 4.503 4.340 0.001 0.000 0.249 181 L C 1.496 178.551 176.870 0.308 0.000 1.172 181 L CA -0.088 54.931 54.840 0.297 0.000 0.980 181 L CB -0.040 42.116 42.059 0.162 0.000 1.299 181 L HN 0.350 nan 8.230 nan 0.000 0.535 182 E N 0.842 121.207 120.200 0.275 0.000 2.153 182 E HA -0.144 4.207 4.350 0.001 0.000 0.194 182 E C -0.661 175.967 176.600 0.046 0.000 0.988 182 E CA 1.017 57.508 56.400 0.152 0.000 0.811 182 E CB -1.002 28.771 29.700 0.122 0.000 0.746 182 E HN 0.447 nan 8.360 nan 0.000 0.466 183 P HA -0.052 nan 4.420 nan 0.000 0.234 183 P C 0.237 177.300 177.300 -0.394 0.000 1.167 183 P CA 0.798 63.757 63.100 -0.234 0.000 0.763 183 P CB -0.127 31.366 31.700 -0.345 0.000 0.835 184 F N -0.909 119.028 119.950 -0.023 0.000 2.814 184 F HA 0.329 4.856 4.527 0.001 0.000 0.326 184 F C 1.697 177.484 175.800 -0.021 0.000 1.159 184 F CA -0.651 57.294 58.000 -0.091 0.000 1.234 184 F CB 0.159 39.096 39.000 -0.105 0.000 1.016 184 F HN -0.286 nan 8.300 nan 0.000 0.510 185 K N 0.833 121.314 120.400 0.136 0.000 2.063 185 K HA -0.187 4.134 4.320 0.001 0.000 0.208 185 K C 2.186 178.857 176.600 0.118 0.000 1.048 185 K CA 1.729 58.090 56.287 0.123 0.000 0.928 185 K CB 0.001 32.524 32.500 0.039 0.000 0.713 185 K HN 0.310 nan 8.250 nan 0.000 0.442 186 E N 1.048 121.280 120.200 0.054 0.000 2.267 186 E HA -0.212 4.139 4.350 0.001 0.000 0.197 186 E C 0.919 177.540 176.600 0.035 0.000 0.998 186 E CA 1.293 57.712 56.400 0.031 0.000 0.830 186 E CB 0.035 29.727 29.700 -0.013 0.000 0.751 186 E HN 0.128 nan 8.360 nan 0.000 0.491 187 K N -0.171 120.246 120.400 0.029 0.000 2.367 187 K HA 0.084 4.405 4.320 0.001 0.000 0.194 187 K C 1.583 178.238 176.600 0.092 0.000 1.027 187 K CA -0.131 56.141 56.287 -0.026 0.000 1.075 187 K CB -0.424 31.855 32.500 -0.368 0.000 0.845 187 K HN 0.096 nan 8.250 nan 0.000 0.529 188 F N 2.798 122.766 119.950 0.030 0.000 2.087 188 F HA -0.304 4.223 4.527 0.001 0.000 0.299 188 F C 2.126 177.960 175.800 0.057 0.000 1.100 188 F CA 1.824 59.861 58.000 0.061 0.000 1.226 188 F CB -0.321 38.735 39.000 0.093 0.000 0.983 188 F HN 0.065 nan 8.300 nan 0.000 0.479 189 A N -0.554 122.316 122.820 0.084 0.000 1.933 189 A HA -0.195 4.126 4.320 0.001 0.000 0.218 189 A C 2.302 179.832 177.584 -0.090 0.000 1.175 189 A CA 2.079 54.103 52.037 -0.023 0.000 0.628 189 A CB -1.371 17.672 19.000 0.071 0.000 0.814 189 A HN 0.519 nan 8.150 nan 0.000 0.444 190 S N -0.825 114.857 115.700 -0.030 0.000 2.522 190 S HA 0.167 4.638 4.470 0.001 0.000 0.227 190 S C 0.605 175.188 174.600 -0.028 0.000 0.986 190 S CA -0.169 58.026 58.200 -0.008 0.000 0.929 190 S CB -0.588 62.646 63.200 0.056 0.000 0.769 190 S HN 0.383 nan 8.310 nan 0.000 0.529 191 I N 2.255 122.772 120.570 -0.088 0.000 2.471 191 I HA 0.139 4.310 4.170 0.001 0.000 0.286 191 I C 1.104 177.133 176.117 -0.146 0.000 1.079 191 I CA -0.030 61.218 61.300 -0.087 0.000 1.398 191 I CB 1.025 38.957 38.000 -0.114 0.000 1.403 191 I HN 0.301 nan 8.210 nan 0.000 0.530 192 E N 5.441 125.582 120.200 -0.099 0.000 2.364 192 E HA 0.170 4.521 4.350 0.001 0.000 0.196 192 E C 0.207 176.758 176.600 -0.082 0.000 0.990 192 E CA 0.428 56.770 56.400 -0.096 0.000 0.886 192 E CB 0.753 30.410 29.700 -0.072 0.000 0.866 192 E HN 0.536 nan 8.360 nan 0.000 0.493 193 M N 1.241 120.802 119.600 -0.064 0.000 2.322 193 M HA 0.378 4.859 4.480 0.001 0.000 0.286 193 M C -2.038 174.248 176.300 -0.024 0.000 1.111 193 M CA -0.408 54.872 55.300 -0.032 0.000 0.941 193 M CB 1.953 34.544 32.600 -0.015 0.000 1.671 193 M HN -0.134 nan 8.290 nan 0.000 0.470 194 I N 5.617 126.187 120.570 -0.000 0.000 2.406 194 I HA 0.474 4.645 4.170 0.001 0.000 0.290 194 I C -1.160 174.946 176.117 -0.017 0.000 0.999 194 I CA -0.658 60.639 61.300 -0.006 0.000 1.124 194 I CB 1.775 39.791 38.000 0.027 0.000 1.289 194 I HN 0.610 nan 8.210 nan 0.000 0.441 195 L N 5.104 126.313 121.223 -0.025 0.000 2.362 195 L HA 0.681 5.022 4.340 0.001 0.000 0.271 195 L C -0.267 176.578 176.870 -0.041 0.000 1.002 195 L CA -0.477 54.355 54.840 -0.012 0.000 0.818 195 L CB 2.090 44.153 42.059 0.007 0.000 1.298 195 L HN 0.519 nan 8.230 nan 0.000 0.420 196 S N 1.324 116.998 115.700 -0.043 0.000 2.537 196 S HA 0.418 4.889 4.470 0.001 0.000 0.270 196 S C -1.467 173.085 174.600 -0.080 0.000 1.142 196 S CA -0.650 57.482 58.200 -0.114 0.000 0.870 196 S CB 1.699 64.762 63.200 -0.228 0.000 1.112 196 S HN 0.650 nan 8.310 nan 0.000 0.466 197 N N 3.579 122.186 118.700 -0.154 0.000 2.800 197 N HA 0.498 5.239 4.740 0.001 0.000 0.240 197 N C -2.676 172.611 175.510 -0.371 0.000 1.096 197 N CA -1.671 51.301 53.050 -0.130 0.000 0.877 197 N CB 1.148 39.587 38.487 -0.079 0.000 1.138 197 N HN 0.345 nan 8.380 nan 0.000 0.509 198 P HA 0.475 nan 4.420 nan 0.000 0.281 198 P C -2.898 174.009 177.300 -0.654 0.000 1.281 198 P CA -1.697 60.870 63.100 -0.889 0.000 0.811 198 P CB 0.026 30.621 31.700 -1.842 0.000 1.154 199 P HA 0.045 nan 4.420 nan 0.000 0.265 199 P C -0.565 176.625 177.300 -0.183 0.000 1.222 199 P CA 0.392 63.233 63.100 -0.432 0.000 0.767 199 P CB -0.514 31.027 31.700 -0.266 0.000 0.801 200 Y N 1.108 121.364 120.300 -0.073 0.000 2.641 200 Y HA 0.347 4.898 4.550 0.003 0.000 0.248 200 Y C -0.091 175.863 175.900 0.089 0.000 1.170 200 Y CA -1.286 56.875 58.100 0.101 0.000 1.201 200 Y CB -0.708 37.885 38.460 0.221 0.000 1.232 200 Y HN -0.119 nan 8.280 nan 0.000 0.537 201 V N 2.419 122.413 119.914 0.132 0.000 2.508 201 V HA 0.099 4.220 4.120 0.001 0.000 0.281 201 V C 0.514 176.757 176.094 0.249 0.000 1.041 201 V CA -1.161 61.237 62.300 0.164 0.000 1.016 201 V CB 0.584 32.417 31.823 0.017 0.000 0.984 201 V HN 0.238 nan 8.190 nan 0.000 0.478 202 K N 2.985 123.514 120.400 0.216 0.000 2.550 202 K HA -0.047 4.274 4.320 0.001 0.000 0.280 202 K C 1.404 178.139 176.600 0.226 0.000 0.987 202 K CA 0.612 57.008 56.287 0.182 0.000 1.048 202 K CB 0.284 32.844 32.500 0.101 0.000 0.879 202 K HN 0.943 nan 8.250 nan 0.000 0.491 203 S N 0.311 116.100 115.700 0.149 0.000 2.474 203 S HA -0.147 4.324 4.470 0.001 0.000 0.235 203 S C 1.725 176.292 174.600 -0.056 0.000 0.997 203 S CA 1.121 59.324 58.200 0.006 0.000 0.949 203 S CB -0.048 63.093 63.200 -0.098 0.000 0.766 203 S HN 0.678 nan 8.310 nan 0.000 0.517 204 S N 1.140 116.825 115.700 -0.025 0.000 2.535 204 S HA 0.551 5.022 4.470 0.001 0.000 0.214 204 S C 0.782 175.257 174.600 -0.207 0.000 0.980 204 S CA -0.034 58.118 58.200 -0.080 0.000 0.907 204 S CB -0.333 62.831 63.200 -0.059 0.000 0.790 204 S HN 0.664 nan 8.310 nan 0.000 0.510 205 A N 2.552 125.302 122.820 -0.117 0.000 2.483 205 A HA 0.354 4.674 4.320 0.001 0.000 0.238 205 A C -0.119 177.379 177.584 -0.143 0.000 1.070 205 A CA -0.122 51.815 52.037 -0.167 0.000 0.770 205 A CB -0.089 18.924 19.000 0.021 0.000 1.008 205 A HN 0.675 nan 8.150 nan 0.000 0.497 206 H N 2.508 121.642 119.070 0.107 0.000 2.640 206 H HA 0.283 4.840 4.556 0.001 0.000 0.297 206 H C -0.571 174.823 175.328 0.109 0.000 1.073 206 H CA -0.667 55.441 56.048 0.101 0.000 1.305 206 H CB 0.603 30.407 29.762 0.070 0.000 1.404 206 H HN 0.331 nan 8.280 nan 0.000 0.459 207 L N 5.113 126.470 121.223 0.223 0.000 2.371 207 L HA 0.275 4.616 4.340 0.001 0.000 0.272 207 L C -1.547 175.405 176.870 0.138 0.000 1.124 207 L CA -1.906 53.030 54.840 0.160 0.000 0.816 207 L CB 0.194 42.343 42.059 0.150 0.000 1.129 207 L HN 0.455 nan 8.230 nan 0.000 0.448 208 P HA 0.097 nan 4.420 nan 0.000 0.266 208 P C 0.794 178.163 177.300 0.114 0.000 1.186 208 P CA 0.295 63.451 63.100 0.094 0.000 0.767 208 P CB 0.359 32.099 31.700 0.066 0.000 0.820 209 K N 3.151 123.624 120.400 0.122 0.000 2.015 209 K HA -0.267 4.054 4.320 0.001 0.000 0.216 209 K C 1.515 178.271 176.600 0.260 0.000 1.052 209 K CA 2.571 58.963 56.287 0.176 0.000 0.937 209 K CB -2.000 30.598 32.500 0.164 0.000 0.719 209 K HN 0.821 nan 8.250 nan 0.000 0.446 210 D N 0.665 121.173 120.400 0.179 0.000 2.133 210 D HA -0.184 4.457 4.640 0.001 0.000 0.192 210 D C 1.810 178.229 176.300 0.198 0.000 1.001 210 D CA 2.415 56.501 54.000 0.142 0.000 0.844 210 D CB -1.102 39.702 40.800 0.006 0.000 0.944 210 D HN 0.638 nan 8.370 nan 0.000 0.447 211 V N -0.782 119.202 119.914 0.117 0.000 3.444 211 V HA 0.093 4.214 4.120 0.001 0.000 0.271 211 V C 1.262 177.425 176.094 0.116 0.000 1.188 211 V CA 0.342 62.687 62.300 0.075 0.000 1.168 211 V CB -0.875 30.947 31.823 -0.003 0.000 0.810 211 V HN 0.166 nan 8.190 nan 0.000 0.500 212 L N 0.287 121.605 121.223 0.158 0.000 2.828 212 L HA 0.494 4.834 4.340 0.001 0.000 0.233 212 L C 0.383 177.227 176.870 -0.043 0.000 1.250 212 L CA -0.089 54.806 54.840 0.091 0.000 1.125 212 L CB 0.130 42.234 42.059 0.075 0.000 1.432 212 L HN 0.270 nan 8.230 nan 0.000 0.444 213 F N -0.997 119.007 119.950 0.090 0.000 2.682 213 F HA 0.265 4.793 4.527 0.001 0.000 0.308 213 F C 1.033 176.917 175.800 0.139 0.000 1.093 213 F CA -0.429 57.644 58.000 0.122 0.000 1.244 213 F CB 0.594 39.676 39.000 0.136 0.000 1.052 213 F HN 0.200 nan 8.300 nan 0.000 0.573 214 E N 1.406 121.756 120.200 0.251 0.000 2.283 214 E HA 0.239 4.590 4.350 0.001 0.000 0.271 214 E C -2.352 174.340 176.600 0.154 0.000 1.031 214 E CA -2.222 54.306 56.400 0.212 0.000 0.868 214 E CB 0.470 30.248 29.700 0.130 0.000 1.094 214 E HN -0.175 nan 8.360 nan 0.000 0.401 215 P HA -0.041 nan 4.420 nan 0.000 0.263 215 P C -2.020 175.331 177.300 0.086 0.000 1.195 215 P CA -0.799 62.362 63.100 0.102 0.000 0.762 215 P CB 0.140 31.891 31.700 0.085 0.000 0.799 216 P HA -0.132 nan 4.420 nan 0.000 0.226 216 P C 0.648 178.040 177.300 0.153 0.000 1.153 216 P CA 1.233 64.457 63.100 0.206 0.000 0.777 216 P CB 0.185 32.128 31.700 0.405 0.000 0.794 217 E N 1.169 121.423 120.200 0.090 0.000 2.204 217 E HA -0.073 4.277 4.350 0.001 0.000 0.195 217 E C 2.111 178.671 176.600 -0.067 0.000 0.990 217 E CA 1.300 57.721 56.400 0.036 0.000 0.821 217 E CB -1.523 28.188 29.700 0.019 0.000 0.750 217 E HN 0.253 nan 8.360 nan 0.000 0.477 218 A N 0.053 122.814 122.820 -0.098 0.000 2.167 218 A HA 0.107 4.428 4.320 0.001 0.000 0.214 218 A C 1.844 179.192 177.584 -0.393 0.000 1.151 218 A CA 0.720 52.614 52.037 -0.237 0.000 0.735 218 A CB -0.203 18.737 19.000 -0.101 0.000 0.802 218 A HN 0.252 nan 8.150 nan 0.000 0.467 219 L N -2.856 118.148 121.223 -0.366 0.000 2.586 219 L HA 0.337 4.678 4.340 0.001 0.000 0.204 219 L C -0.259 176.289 176.870 -0.537 0.000 1.053 219 L CA -0.224 54.277 54.840 -0.565 0.000 0.856 219 L CB 0.104 41.651 42.059 -0.854 0.000 1.192 219 L HN 0.220 nan 8.230 nan 0.000 0.484 220 F N 0.118 120.047 119.950 -0.036 0.000 2.394 220 F HA 0.499 5.026 4.527 0.001 0.000 0.340 220 F C 1.068 176.889 175.800 0.036 0.000 1.105 220 F CA -0.704 57.302 58.000 0.010 0.000 1.124 220 F CB 1.090 40.104 39.000 0.024 0.000 1.145 220 F HN -0.167 nan 8.300 nan 0.000 0.505 221 G N 1.197 110.157 108.800 0.268 0.000 4.250 221 G HA2 0.479 4.440 3.960 0.001 0.000 0.295 221 G HA3 0.479 4.440 3.960 0.001 0.000 0.295 221 G C 0.454 175.497 174.900 0.239 0.000 1.081 221 G CA -0.019 45.226 45.100 0.243 0.000 0.854 221 G HN 1.145 nan 8.290 nan 0.000 0.524 222 G N 0.462 109.389 108.800 0.211 0.000 2.752 222 G HA2 -0.265 3.696 3.960 0.001 0.000 0.234 222 G HA3 -0.265 3.696 3.960 0.001 0.000 0.234 222 G C 0.776 175.757 174.900 0.135 0.000 1.367 222 G CA 0.138 45.330 45.100 0.153 0.000 0.879 222 G HN 0.128 nan 8.290 nan 0.000 0.563 223 E N -0.330 119.927 120.200 0.095 0.000 2.033 223 E HA -0.145 4.206 4.350 0.001 0.000 0.199 223 E C 2.195 178.843 176.600 0.081 0.000 1.011 223 E CA 1.741 58.183 56.400 0.069 0.000 0.815 223 E CB -0.381 29.351 29.700 0.053 0.000 0.755 223 E HN 0.533 nan 8.360 nan 0.000 0.451 224 D N -0.926 119.530 120.400 0.094 0.000 2.158 224 D HA -0.157 4.483 4.640 0.001 0.000 0.197 224 D C 1.323 177.704 176.300 0.135 0.000 0.995 224 D CA 1.916 55.977 54.000 0.101 0.000 0.846 224 D CB -0.152 40.720 40.800 0.120 0.000 0.941 224 D HN 0.435 nan 8.370 nan 0.000 0.456 225 G N -0.329 108.581 108.800 0.182 0.000 2.176 225 G HA2 -0.272 3.689 3.960 0.001 0.000 0.253 225 G HA3 -0.272 3.689 3.960 0.001 0.000 0.253 225 G C 0.847 175.953 174.900 0.343 0.000 0.979 225 G CA 0.450 45.699 45.100 0.248 0.000 0.641 225 G HN 0.415 nan 8.290 nan 0.000 0.530 226 L N 0.297 121.715 121.223 0.324 0.000 2.910 226 L HA 0.272 4.613 4.340 0.001 0.000 0.252 226 L C 1.594 178.740 176.870 0.461 0.000 1.195 226 L CA -0.188 54.931 54.840 0.466 0.000 1.003 226 L CB 0.275 42.511 42.059 0.294 0.000 1.328 226 L HN -0.045 nan 8.230 nan 0.000 0.540 227 D N 0.835 121.444 120.400 0.348 0.000 2.104 227 D HA -0.260 4.381 4.640 0.001 0.000 0.194 227 D C 1.803 178.315 176.300 0.352 0.000 0.994 227 D CA 1.518 55.696 54.000 0.297 0.000 0.830 227 D CB -0.066 40.877 40.800 0.238 0.000 0.959 227 D HN 0.277 nan 8.370 nan 0.000 0.452 228 F N 0.350 120.413 119.950 0.188 0.000 2.126 228 F HA -0.306 4.222 4.527 0.001 0.000 0.299 228 F C 2.035 177.959 175.800 0.207 0.000 1.096 228 F CA 1.496 59.578 58.000 0.135 0.000 1.255 228 F CB -0.320 38.564 39.000 -0.194 0.000 0.997 228 F HN -0.013 nan 8.300 nan 0.000 0.479 229 Y N -0.127 120.526 120.300 0.588 0.000 2.200 229 Y HA -0.093 4.459 4.550 0.003 0.000 0.290 229 Y C 2.639 178.827 175.900 0.481 0.000 1.137 229 Y CA 1.441 59.894 58.100 0.589 0.000 1.163 229 Y CB -0.830 37.982 38.460 0.586 0.000 0.988 229 Y HN -0.107 nan 8.280 nan 0.000 0.518 230 R N 0.174 120.962 120.500 0.480 0.000 2.081 230 R HA -0.210 4.130 4.340 0.001 0.000 0.235 230 R C 2.216 178.607 176.300 0.151 0.000 1.131 230 R CA 1.832 58.111 56.100 0.299 0.000 0.960 230 R CB -0.237 30.189 30.300 0.209 0.000 0.856 230 R HN 0.447 nan 8.270 nan 0.000 0.436 231 E N -0.189 120.049 120.200 0.063 0.000 2.072 231 E HA -0.185 4.166 4.350 0.001 0.000 0.190 231 E C 1.687 178.032 176.600 -0.425 0.000 0.982 231 E CA 0.899 57.197 56.400 -0.170 0.000 0.803 231 E CB -0.098 29.529 29.700 -0.122 0.000 0.755 231 E HN 0.234 nan 8.360 nan 0.000 0.453 232 F N 0.263 119.886 119.950 -0.546 0.000 2.075 232 F HA -0.156 4.372 4.527 0.001 0.000 0.297 232 F C 1.636 177.247 175.800 -0.315 0.000 1.113 232 F CA 1.481 59.127 58.000 -0.590 0.000 1.218 232 F CB -0.415 38.227 39.000 -0.596 0.000 0.984 232 F HN 0.013 nan 8.300 nan 0.000 0.472 233 F N 0.881 120.824 119.950 -0.011 0.000 2.365 233 F HA 0.060 4.588 4.527 0.003 0.000 0.300 233 F C 2.626 178.343 175.800 -0.140 0.000 1.090 233 F CA 1.140 59.104 58.000 -0.061 0.000 1.408 233 F CB -1.362 37.732 39.000 0.158 0.000 1.060 233 F HN 0.106 nan 8.300 nan 0.000 0.534 234 G N -0.666 108.128 108.800 -0.010 0.000 2.421 234 G HA2 -0.131 3.830 3.960 0.001 0.000 0.217 234 G HA3 -0.131 3.830 3.960 0.001 0.000 0.217 234 G C 1.914 176.679 174.900 -0.225 0.000 1.143 234 G CA 0.222 45.273 45.100 -0.081 0.000 0.784 234 G HN 0.213 nan 8.290 nan 0.000 0.541 235 R N -1.447 118.806 120.500 -0.413 0.000 2.225 235 R HA 0.186 4.527 4.340 0.001 0.000 0.194 235 R C -0.328 175.477 176.300 -0.825 0.000 0.957 235 R CA 0.043 55.761 56.100 -0.637 0.000 1.042 235 R CB 0.319 30.072 30.300 -0.911 0.000 1.004 235 R HN 0.371 nan 8.270 nan 0.000 0.509 236 Y N 0.371 120.340 120.300 -0.552 0.000 2.377 236 Y HA 0.191 4.742 4.550 0.001 0.000 0.339 236 Y C -0.179 175.580 175.900 -0.234 0.000 1.011 236 Y CA -1.633 56.170 58.100 -0.495 0.000 1.093 236 Y CB 1.316 39.372 38.460 -0.673 0.000 1.201 236 Y HN -0.154 nan 8.280 nan 0.000 0.455 237 D N 1.118 121.571 120.400 0.088 0.000 2.313 237 D HA 0.123 4.764 4.640 0.001 0.000 0.239 237 D C 0.554 177.033 176.300 0.300 0.000 1.142 237 D CA -0.308 53.785 54.000 0.156 0.000 0.847 237 D CB 1.082 41.945 40.800 0.106 0.000 1.082 237 D HN 0.661 nan 8.370 nan 0.000 0.480 238 T N -0.017 114.668 114.554 0.218 0.000 3.163 238 T HA 0.168 4.519 4.350 0.001 0.000 0.252 238 T C 0.549 175.318 174.700 0.115 0.000 1.056 238 T CA -0.548 61.673 62.100 0.202 0.000 0.947 238 T CB -0.262 68.770 68.868 0.273 0.000 1.016 238 T HN 0.160 nan 8.240 nan 0.000 0.554 239 S N 1.396 117.154 115.700 0.095 0.000 2.552 239 S HA 0.438 4.909 4.470 0.001 0.000 0.289 239 S C 1.664 176.272 174.600 0.013 0.000 1.304 239 S CA 0.455 58.683 58.200 0.048 0.000 1.063 239 S CB 0.178 63.405 63.200 0.045 0.000 0.848 239 S HN 0.962 nan 8.310 nan 0.000 0.499 240 G N 2.493 111.286 108.800 -0.012 0.000 2.205 240 G HA2 -0.240 3.721 3.960 0.001 0.000 0.261 240 G HA3 -0.240 3.721 3.960 0.001 0.000 0.261 240 G C -0.070 174.785 174.900 -0.076 0.000 0.980 240 G CA 0.294 45.365 45.100 -0.048 0.000 0.632 240 G HN 0.606 nan 8.290 nan 0.000 0.533 241 K N -0.276 120.093 120.400 -0.052 0.000 2.238 241 K HA 0.769 5.090 4.320 0.001 0.000 0.239 241 K C -0.287 176.295 176.600 -0.030 0.000 0.987 241 K CA -0.974 55.279 56.287 -0.058 0.000 0.857 241 K CB 1.966 34.435 32.500 -0.052 0.000 1.154 241 K HN 0.158 nan 8.250 nan 0.000 0.439 242 I N 1.783 122.335 120.570 -0.031 0.000 2.354 242 I HA 0.234 4.405 4.170 0.001 0.000 0.292 242 I C -0.627 175.524 176.117 0.058 0.000 0.989 242 I CA -1.108 60.195 61.300 0.006 0.000 1.188 242 I CB 1.763 39.752 38.000 -0.019 0.000 1.342 242 I HN 0.129 nan 8.210 nan 0.000 0.457 243 V N 7.180 127.165 119.914 0.119 0.000 2.459 243 V HA 0.442 4.563 4.120 0.001 0.000 0.295 243 V C -0.522 175.654 176.094 0.136 0.000 1.029 243 V CA -0.643 61.750 62.300 0.155 0.000 0.874 243 V CB 1.986 33.996 31.823 0.310 0.000 0.985 243 V HN 0.438 nan 8.190 nan 0.000 0.438 244 L N 6.779 128.064 121.223 0.103 0.000 2.446 244 L HA 0.717 5.058 4.340 0.001 0.000 0.268 244 L C -0.775 176.176 176.870 0.134 0.000 0.975 244 L CA -0.056 54.850 54.840 0.110 0.000 0.848 244 L CB 1.416 43.509 42.059 0.058 0.000 1.225 244 L HN 0.668 nan 8.230 nan 0.000 0.410 245 M N 2.996 122.729 119.600 0.221 0.000 2.464 245 M HA 0.451 4.932 4.480 0.001 0.000 0.308 245 M C -0.460 176.067 176.300 0.377 0.000 1.127 245 M CA -0.619 54.838 55.300 0.263 0.000 0.913 245 M CB 2.523 35.318 32.600 0.326 0.000 1.689 245 M HN 0.558 nan 8.290 nan 0.000 0.445 246 E N 3.315 123.742 120.200 0.378 0.000 2.373 246 E HA 0.417 4.767 4.350 0.001 0.000 0.267 246 E C -1.241 175.492 176.600 0.222 0.000 1.032 246 E CA -0.222 56.391 56.400 0.355 0.000 0.889 246 E CB 0.904 30.849 29.700 0.409 0.000 0.984 246 E HN 0.596 nan 8.360 nan 0.000 0.425 247 I N 0.077 120.556 120.570 -0.152 0.000 3.002 247 I HA 0.678 4.849 4.170 0.001 0.000 0.310 247 I C 0.370 175.831 176.117 -1.094 0.000 1.087 247 I CA -1.235 59.735 61.300 -0.550 0.000 1.017 247 I CB 1.732 39.537 38.000 -0.325 0.000 1.226 247 I HN 0.525 nan 8.210 nan 0.000 0.443 248 G N 1.938 109.983 108.800 -1.258 0.000 2.569 248 G HA2 0.185 4.146 3.960 0.001 0.000 0.249 248 G HA3 0.185 4.146 3.960 0.001 0.000 0.249 248 G C 0.678 175.385 174.900 -0.322 0.000 1.216 248 G CA -0.164 44.544 45.100 -0.653 0.000 0.845 248 G HN 0.904 nan 8.290 nan 0.000 0.568 249 E N 0.693 120.787 120.200 -0.177 0.000 2.107 249 E HA -0.154 4.197 4.350 0.001 0.000 0.191 249 E C 1.091 177.636 176.600 -0.091 0.000 0.982 249 E CA 1.395 57.730 56.400 -0.109 0.000 0.809 249 E CB -0.221 29.444 29.700 -0.059 0.000 0.756 249 E HN 0.615 nan 8.360 nan 0.000 0.459 250 D N 0.891 121.240 120.400 -0.085 0.000 2.363 250 D HA -0.123 4.517 4.640 0.001 0.000 0.220 250 D C 1.432 177.658 176.300 -0.125 0.000 0.994 250 D CA 0.372 54.326 54.000 -0.078 0.000 0.890 250 D CB -0.264 40.510 40.800 -0.042 0.000 0.906 250 D HN 0.283 nan 8.370 nan 0.000 0.530 251 Q N 0.081 119.774 119.800 -0.179 0.000 2.360 251 Q HA 0.097 4.437 4.340 0.001 0.000 0.202 251 Q C 2.014 177.827 176.000 -0.311 0.000 0.915 251 Q CA -0.149 55.530 55.803 -0.207 0.000 0.943 251 Q CB 0.700 29.310 28.738 -0.214 0.000 1.064 251 Q HN 0.115 nan 8.270 nan 0.000 0.511 252 V N 0.655 120.302 119.914 -0.445 0.000 2.295 252 V HA -0.263 3.858 4.120 0.001 0.000 0.246 252 V C 1.939 177.674 176.094 -0.598 0.000 1.049 252 V CA 1.966 63.766 62.300 -0.833 0.000 1.024 252 V CB -0.256 30.970 31.823 -0.995 0.000 0.648 252 V HN 0.281 nan 8.190 nan 0.000 0.447 253 E N -0.166 119.815 120.200 -0.364 0.000 2.077 253 E HA -0.174 4.176 4.350 0.001 0.000 0.193 253 E C 2.317 178.823 176.600 -0.156 0.000 0.989 253 E CA 0.970 57.233 56.400 -0.229 0.000 0.800 253 E CB -0.236 29.371 29.700 -0.155 0.000 0.746 253 E HN 0.435 nan 8.360 nan 0.000 0.452 254 E N -0.127 119.990 120.200 -0.137 0.000 2.106 254 E HA -0.103 4.247 4.350 0.001 0.000 0.192 254 E C 2.163 178.726 176.600 -0.062 0.000 0.984 254 E CA 0.474 56.828 56.400 -0.077 0.000 0.806 254 E CB -0.127 29.543 29.700 -0.050 0.000 0.750 254 E HN 0.306 nan 8.360 nan 0.000 0.458 255 L N 0.683 121.845 121.223 -0.102 0.000 2.093 255 L HA -0.155 4.185 4.340 0.001 0.000 0.208 255 L C 2.398 179.299 176.870 0.052 0.000 1.085 255 L CA 1.026 55.856 54.840 -0.017 0.000 0.755 255 L CB -0.189 41.880 42.059 0.016 0.000 0.904 255 L HN 0.005 nan 8.230 nan 0.000 0.435 256 K N 0.116 120.543 120.400 0.045 0.000 2.211 256 K HA -0.200 4.121 4.320 0.001 0.000 0.204 256 K C 1.920 178.521 176.600 0.003 0.000 1.047 256 K CA 1.196 57.519 56.287 0.060 0.000 0.935 256 K CB -0.055 32.456 32.500 0.018 0.000 0.728 256 K HN 0.385 nan 8.250 nan 0.000 0.452 257 K N 0.216 120.609 120.400 -0.012 0.000 2.262 257 K HA 0.074 4.395 4.320 0.001 0.000 0.200 257 K C 2.029 178.627 176.600 -0.004 0.000 1.049 257 K CA 0.519 56.800 56.287 -0.010 0.000 0.979 257 K CB 0.169 32.664 32.500 -0.009 0.000 0.773 257 K HN 0.090 nan 8.250 nan 0.000 0.474 258 I N 0.310 120.881 120.570 0.001 0.000 2.333 258 I HA -0.080 4.091 4.170 0.001 0.000 0.246 258 I C 0.791 176.874 176.117 -0.057 0.000 1.106 258 I CA 0.593 61.903 61.300 0.016 0.000 1.411 258 I CB 0.550 38.599 38.000 0.082 0.000 1.082 258 I HN -0.148 nan 8.210 nan 0.000 0.420 259 V N 1.040 120.864 119.914 -0.150 0.000 2.445 259 V HA 0.323 4.444 4.120 0.001 0.000 0.283 259 V C 0.059 176.054 176.094 -0.165 0.000 1.014 259 V CA -0.502 61.629 62.300 -0.282 0.000 0.852 259 V CB 1.251 32.575 31.823 -0.833 0.000 1.021 259 V HN 0.151 nan 8.190 nan 0.000 0.435 260 S N 4.332 119.976 115.700 -0.095 0.000 2.549 260 S HA 0.137 4.608 4.470 0.001 0.000 0.278 260 S C 0.897 175.454 174.600 -0.072 0.000 1.344 260 S CA 1.140 59.305 58.200 -0.057 0.000 1.025 260 S CB 0.195 63.372 63.200 -0.038 0.000 0.851 260 S HN 1.099 nan 8.310 nan 0.000 0.530 261 D N -1.005 119.365 120.400 -0.050 0.000 2.384 261 D HA -0.131 4.510 4.640 0.001 0.000 0.170 261 D C -0.006 176.238 176.300 -0.092 0.000 1.010 261 D CA 1.733 55.701 54.000 -0.054 0.000 1.035 261 D CB -1.309 39.462 40.800 -0.049 0.000 1.093 261 D HN 0.546 nan 8.370 nan 0.000 0.476 262 T N 0.653 115.114 114.554 -0.156 0.000 2.897 262 T HA 0.530 4.880 4.350 0.001 0.000 0.294 262 T C 0.509 174.996 174.700 -0.354 0.000 1.004 262 T CA -0.390 61.525 62.100 -0.308 0.000 1.106 262 T CB 1.866 70.450 68.868 -0.473 0.000 0.949 262 T HN -0.086 nan 8.240 nan 0.000 0.520 263 V N 3.482 123.175 119.914 -0.368 0.000 2.837 263 V HA 0.576 4.697 4.120 0.001 0.000 0.310 263 V C -0.689 175.068 176.094 -0.562 0.000 1.059 263 V CA -0.627 61.505 62.300 -0.279 0.000 1.004 263 V CB 1.164 32.936 31.823 -0.085 0.000 1.045 263 V HN 0.744 nan 8.190 nan 0.000 0.465 264 F N 3.046 122.994 119.950 -0.005 0.000 2.529 264 F HA 0.653 5.182 4.527 0.003 0.000 0.320 264 F C -0.194 175.726 175.800 0.200 0.000 1.118 264 F CA -0.570 57.444 58.000 0.024 0.000 0.915 264 F CB 1.488 40.366 39.000 -0.204 0.000 1.161 264 F HN 0.113 nan 8.300 nan 0.000 0.445 265 L N 3.227 124.714 121.223 0.441 0.000 2.334 265 L HA 0.549 4.890 4.340 0.001 0.000 0.276 265 L C -0.648 176.475 176.870 0.421 0.000 1.014 265 L CA -1.191 53.893 54.840 0.406 0.000 0.815 265 L CB 1.919 44.182 42.059 0.340 0.000 1.268 265 L HN 0.563 nan 8.230 nan 0.000 0.428 266 K N 1.057 121.609 120.400 0.253 0.000 2.234 266 K HA 0.271 4.591 4.320 0.001 0.000 0.282 266 K C -0.494 176.199 176.600 0.154 0.000 1.039 266 K CA -0.962 55.358 56.287 0.055 0.000 0.928 266 K CB 0.830 33.244 32.500 -0.144 0.000 1.039 266 K HN 0.331 nan 8.250 nan 0.000 0.470 267 D N 1.416 121.883 120.400 0.113 0.000 2.120 267 D HA -0.178 4.462 4.640 0.001 0.000 0.225 267 D C 1.061 177.417 176.300 0.094 0.000 1.419 267 D CA 1.035 55.115 54.000 0.133 0.000 0.893 267 D CB 0.390 41.197 40.800 0.011 0.000 1.377 267 D HN 0.699 nan 8.370 nan 0.000 0.578 268 S N -1.168 114.578 115.700 0.077 0.000 2.486 268 S HA 0.145 4.616 4.470 0.001 0.000 0.220 268 S C 1.431 176.037 174.600 0.010 0.000 1.011 268 S CA 0.320 58.542 58.200 0.037 0.000 0.921 268 S CB 0.269 63.489 63.200 0.033 0.000 0.785 268 S HN 0.504 nan 8.310 nan 0.000 0.517 269 A N 1.160 123.984 122.820 0.007 0.000 2.268 269 A HA 0.563 4.884 4.320 0.001 0.000 0.221 269 A C 1.814 179.374 177.584 -0.041 0.000 1.287 269 A CA 0.463 52.492 52.037 -0.013 0.000 0.902 269 A CB -1.624 17.371 19.000 -0.009 0.000 0.877 269 A HN 1.335 nan 8.150 nan 0.000 0.487 270 G N 0.201 108.968 108.800 -0.054 0.000 2.328 270 G HA2 -0.381 3.580 3.960 0.001 0.000 0.256 270 G HA3 -0.381 3.580 3.960 0.001 0.000 0.256 270 G C 0.434 175.223 174.900 -0.185 0.000 1.014 270 G CA 0.837 45.876 45.100 -0.102 0.000 0.620 270 G HN 1.096 nan 8.290 nan 0.000 0.530 271 K N -0.013 120.293 120.400 -0.157 0.000 2.144 271 K HA 0.568 4.888 4.320 0.001 0.000 0.270 271 K C -0.337 176.136 176.600 -0.212 0.000 1.005 271 K CA -1.033 55.130 56.287 -0.207 0.000 0.932 271 K CB 0.936 33.368 32.500 -0.113 0.000 1.021 271 K HN 0.068 nan 8.250 nan 0.000 0.462 272 Y N 1.890 122.145 120.300 -0.075 0.000 2.650 272 Y HA 0.016 4.565 4.550 -0.002 0.000 0.331 272 Y C 0.951 176.729 175.900 -0.204 0.000 1.165 272 Y CA 0.080 58.125 58.100 -0.091 0.000 1.473 272 Y CB 0.457 38.852 38.460 -0.109 0.000 1.224 272 Y HN 0.642 nan 8.280 nan 0.000 0.533 273 R N 1.688 122.094 120.500 -0.156 0.000 2.637 273 R HA 0.201 4.542 4.340 0.001 0.000 0.262 273 R C -1.345 174.452 176.300 -0.838 0.000 0.959 273 R CA -0.246 55.503 56.100 -0.584 0.000 1.061 273 R CB 0.279 30.060 30.300 -0.866 0.000 1.610 273 R HN 0.479 nan 8.270 nan 0.000 0.548 274 F N 1.315 121.364 119.950 0.166 0.000 2.520 274 F HA 0.470 4.998 4.527 0.002 0.000 0.322 274 F C 0.118 176.020 175.800 0.171 0.000 1.103 274 F CA -1.762 56.327 58.000 0.148 0.000 0.926 274 F CB 1.338 40.405 39.000 0.113 0.000 1.154 274 F HN -0.274 nan 8.300 nan 0.000 0.453 275 L N 3.850 125.240 121.223 0.278 0.000 2.307 275 L HA 0.837 5.178 4.340 0.001 0.000 0.282 275 L C -1.414 175.474 176.870 0.030 0.000 1.051 275 L CA -0.860 53.989 54.840 0.015 0.000 0.804 275 L CB 1.364 43.423 42.059 0.001 0.000 1.197 275 L HN 0.605 nan 8.230 nan 0.000 0.431 276 L N 5.499 126.657 121.223 -0.108 0.000 2.404 276 L HA 0.617 4.958 4.340 0.001 0.000 0.272 276 L C -1.653 175.174 176.870 -0.072 0.000 0.980 276 L CA -0.539 54.288 54.840 -0.022 0.000 0.836 276 L CB 1.649 43.711 42.059 0.005 0.000 1.238 276 L HN 0.789 nan 8.230 nan 0.000 0.408 277 L N 5.440 126.671 121.223 0.014 0.000 2.337 277 L HA 0.544 4.885 4.340 0.001 0.000 0.269 277 L C -0.756 176.140 176.870 0.044 0.000 1.018 277 L CA -0.007 54.846 54.840 0.020 0.000 0.876 277 L CB 0.674 42.791 42.059 0.096 0.000 1.236 277 L HN 0.690 nan 8.230 nan 0.000 0.436 278 N N 4.313 123.022 118.700 0.015 0.000 2.469 278 N HA 0.233 4.974 4.740 0.001 0.000 0.239 278 N C -0.078 175.425 175.510 -0.012 0.000 1.053 278 N CA 0.022 53.073 53.050 0.002 0.000 0.937 278 N CB 0.436 38.933 38.487 0.017 0.000 1.163 278 N HN 0.601 nan 8.380 nan 0.000 0.509 279 R N 2.182 122.672 120.500 -0.015 0.000 2.696 279 R HA 0.188 4.529 4.340 0.001 0.000 0.355 279 R C 0.132 176.397 176.300 -0.059 0.000 1.138 279 R CA -0.408 55.681 56.100 -0.019 0.000 1.059 279 R CB 0.613 30.923 30.300 0.017 0.000 1.380 279 R HN 0.299 nan 8.270 nan 0.000 0.578 280 R N 1.689 122.115 120.500 -0.124 0.000 2.389 280 R HA 0.077 4.418 4.340 0.001 0.000 0.295 280 R C 0.240 176.463 176.300 -0.130 0.000 1.075 280 R CA 0.036 56.025 56.100 -0.186 0.000 1.005 280 R CB 0.692 30.747 30.300 -0.408 0.000 0.987 280 R HN 0.158 nan 8.270 nan 0.000 0.452 281 S N 0.000 115.647 115.700 -0.088 0.000 2.498 281 S HA 0.000 4.471 4.470 0.001 0.000 0.327 281 S CA 0.000 58.173 58.200 -0.046 0.000 1.107 281 S CB 0.000 63.184 63.200 -0.026 0.000 0.593 281 S HN 0.000 nan 8.310 nan 0.000 0.517