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 3q09_1_T DATA FIRST_RESID 8 DATA SEQUENCE KIERGTILTQ PGVFGVFTMF KLRPDWNKVP VAERKGAAEE VKKLIEKHKD DATA SEQUENCE NVLVDLYLTR GLETNSDFFF RINAYDLAKA QTFMREFRST TVGKNADVFE DATA SEQUENCE TLVGVTKPLN YISKDKSPGL NAGLSSATYS GPAPRYVIVI PVKKNAEWWN DATA SEQUENCE MSPEERLKEM EVHTTPTLAY LVNVKRKLYH STGLDDTDFI TYFETDDLTA DATA SEQUENCE FNNLMLSLAQ VKENKFHVRW GSPTTLGTIH SPEDVIKALA D 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.657 176.600 0.096 0.000 0.988 8 K CA 0.000 56.325 56.287 0.063 0.000 0.838 8 K CB 0.000 32.527 32.500 0.045 0.000 1.064 9 I N 3.517 124.128 120.570 0.069 0.000 2.563 9 I HA 0.188 4.357 4.170 -0.001 0.000 0.276 9 I C -0.628 175.504 176.117 0.024 0.000 1.074 9 I CA -0.432 60.905 61.300 0.061 0.000 1.124 9 I CB 1.528 39.532 38.000 0.008 0.000 1.225 9 I HN 0.441 nan 8.210 nan 0.000 0.482 10 E N 5.375 125.600 120.200 0.041 0.000 2.259 10 E HA 0.139 4.488 4.350 -0.001 0.000 0.281 10 E C 0.929 177.532 176.600 0.005 0.000 1.037 10 E CA -0.274 56.139 56.400 0.022 0.000 0.854 10 E CB 1.810 31.529 29.700 0.032 0.000 1.051 10 E HN 0.506 nan 8.360 nan 0.000 0.409 11 R N 3.359 123.853 120.500 -0.009 0.000 2.097 11 R HA -0.171 4.168 4.340 -0.001 0.000 0.236 11 R C 1.965 178.260 176.300 -0.009 0.000 1.135 11 R CA 2.144 58.231 56.100 -0.021 0.000 0.934 11 R CB -0.653 29.635 30.300 -0.021 0.000 0.846 11 R HN 0.674 nan 8.270 nan 0.000 0.431 12 G N -0.870 107.933 108.800 0.004 0.000 2.450 12 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.220 12 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.220 12 G C 1.229 176.139 174.900 0.018 0.000 1.130 12 G CA 1.282 46.389 45.100 0.013 0.000 0.760 12 G HN 0.445 nan 8.290 nan 0.000 0.557 13 T N 0.636 115.204 114.554 0.025 0.000 2.770 13 T HA 0.033 4.383 4.350 -0.001 0.000 0.258 13 T C 2.258 176.985 174.700 0.045 0.000 1.039 13 T CA 0.678 62.803 62.100 0.041 0.000 1.143 13 T CB -0.092 68.813 68.868 0.061 0.000 0.866 13 T HN 0.218 nan 8.240 nan 0.000 0.428 14 I N 0.748 121.333 120.570 0.025 0.000 2.614 14 I HA -0.006 4.164 4.170 -0.001 0.000 0.258 14 I C 1.357 177.454 176.117 -0.033 0.000 1.189 14 I CA 1.080 62.370 61.300 -0.016 0.000 1.462 14 I CB 0.031 37.948 38.000 -0.138 0.000 1.092 14 I HN 0.207 nan 8.210 nan 0.000 0.442 15 L N -0.445 120.762 121.223 -0.026 0.000 2.591 15 L HA 0.005 4.345 4.340 -0.001 0.000 0.228 15 L C 1.756 178.609 176.870 -0.028 0.000 1.133 15 L CA 0.336 55.157 54.840 -0.032 0.000 0.880 15 L CB -0.215 41.830 42.059 -0.023 0.000 1.033 15 L HN 0.109 nan 8.230 nan 0.000 0.450 16 T N -1.636 112.913 114.554 -0.009 0.000 2.971 16 T HA 0.145 4.494 4.350 -0.001 0.000 0.252 16 T C 0.699 175.398 174.700 -0.001 0.000 1.022 16 T CA 0.144 62.244 62.100 -0.000 0.000 0.980 16 T CB 0.414 69.292 68.868 0.015 0.000 1.044 16 T HN 0.207 nan 8.240 nan 0.000 0.501 17 Q N 1.892 121.697 119.800 0.007 0.000 2.257 17 Q HA 0.394 4.733 4.340 -0.001 0.000 0.262 17 Q C -2.562 173.437 176.000 -0.001 0.000 0.997 17 Q CA -2.364 53.451 55.803 0.020 0.000 0.873 17 Q CB 1.796 30.577 28.738 0.071 0.000 1.312 17 Q HN 0.172 nan 8.270 nan 0.000 0.450 18 P HA 0.048 nan 4.420 nan 0.000 0.274 18 P C 0.133 177.415 177.300 -0.030 0.000 1.246 18 P CA 0.223 63.299 63.100 -0.040 0.000 0.795 18 P CB 0.485 32.157 31.700 -0.048 0.000 1.006 19 G N -0.519 108.228 108.800 -0.089 0.000 2.198 19 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.260 19 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.260 19 G C -0.208 174.631 174.900 -0.102 0.000 1.025 19 G CA -0.101 44.921 45.100 -0.130 0.000 0.769 19 G HN 0.505 nan 8.290 nan 0.000 0.507 20 V N 0.861 120.722 119.914 -0.088 0.000 2.350 20 V HA 0.583 4.703 4.120 -0.001 0.000 0.276 20 V C 0.425 176.529 176.094 0.017 0.000 1.028 20 V CA -0.802 61.503 62.300 0.008 0.000 0.860 20 V CB 0.835 32.662 31.823 0.007 0.000 0.990 20 V HN 0.248 nan 8.190 nan 0.000 0.453 21 F N 2.826 122.845 119.950 0.116 0.000 2.412 21 F HA 0.581 5.108 4.527 -0.001 0.000 0.348 21 F C 1.110 176.987 175.800 0.129 0.000 1.102 21 F CA 0.079 58.165 58.000 0.142 0.000 1.196 21 F CB 1.054 40.099 39.000 0.076 0.000 1.144 21 F HN 0.525 nan 8.300 nan 0.000 0.541 22 G N 2.055 111.048 108.800 0.322 0.000 2.416 22 G HA2 0.563 4.522 3.960 -0.001 0.000 0.324 22 G HA3 0.563 4.522 3.960 -0.001 0.000 0.324 22 G C -1.670 173.170 174.900 -0.100 0.000 1.194 22 G CA -0.571 44.465 45.100 -0.108 0.000 0.922 22 G HN 0.487 nan 8.290 nan 0.000 0.467 23 V N 3.048 122.825 119.914 -0.228 0.000 2.376 23 V HA 0.377 4.497 4.120 -0.001 0.000 0.287 23 V C -0.950 175.047 176.094 -0.162 0.000 1.015 23 V CA -0.627 61.627 62.300 -0.077 0.000 0.834 23 V CB 0.732 32.553 31.823 -0.002 0.000 1.001 23 V HN 0.615 nan 8.190 nan 0.000 0.428 24 F N 2.759 122.718 119.950 0.015 0.000 2.391 24 F HA 0.586 5.113 4.527 -0.001 0.000 0.359 24 F C 0.763 176.628 175.800 0.108 0.000 1.122 24 F CA -0.347 57.706 58.000 0.090 0.000 1.120 24 F CB 1.632 40.611 39.000 -0.034 0.000 1.142 24 F HN 0.326 nan 8.300 nan 0.000 0.483 25 T N 4.312 119.101 114.554 0.392 0.000 2.841 25 T HA 0.576 4.926 4.350 -0.001 0.000 0.285 25 T C -0.424 174.494 174.700 0.363 0.000 0.991 25 T CA -0.684 61.590 62.100 0.288 0.000 0.966 25 T CB 1.442 70.520 68.868 0.351 0.000 0.962 25 T HN 0.276 nan 8.240 nan 0.000 0.438 26 M N 3.249 122.892 119.600 0.072 0.000 2.294 26 M HA 0.624 5.104 4.480 -0.001 0.000 0.335 26 M C -1.244 174.953 176.300 -0.171 0.000 1.079 26 M CA -0.378 54.977 55.300 0.092 0.000 0.982 26 M CB 1.048 33.666 32.600 0.030 0.000 1.651 26 M HN 0.525 nan 8.290 nan 0.000 0.437 27 F N 1.536 121.298 119.950 -0.313 0.000 2.532 27 F HA 0.584 5.110 4.527 -0.001 0.000 0.321 27 F C 0.004 175.610 175.800 -0.324 0.000 1.089 27 F CA -0.838 56.928 58.000 -0.390 0.000 0.926 27 F CB 1.695 40.131 39.000 -0.940 0.000 1.168 27 F HN 0.327 nan 8.300 nan 0.000 0.459 28 K N 4.243 124.713 120.400 0.117 0.000 2.358 28 K HA 0.495 4.814 4.320 -0.001 0.000 0.260 28 K C -0.990 175.707 176.600 0.161 0.000 0.956 28 K CA -0.597 55.737 56.287 0.078 0.000 0.834 28 K CB 1.019 33.491 32.500 -0.047 0.000 1.102 28 K HN 0.677 nan 8.250 nan 0.000 0.431 29 L N 4.462 125.756 121.223 0.119 0.000 2.559 29 L HA 0.062 4.401 4.340 -0.001 0.000 0.274 29 L C 0.952 177.906 176.870 0.140 0.000 1.205 29 L CA 0.403 55.282 54.840 0.065 0.000 0.907 29 L CB 0.083 42.108 42.059 -0.057 0.000 1.153 29 L HN 0.513 nan 8.230 nan 0.000 0.490 30 R N 4.407 125.008 120.500 0.167 0.000 2.539 30 R HA 0.123 4.462 4.340 -0.001 0.000 0.275 30 R C -1.305 175.118 176.300 0.205 0.000 1.077 30 R CA -1.527 54.680 56.100 0.179 0.000 1.097 30 R CB 0.732 31.129 30.300 0.161 0.000 1.018 30 R HN 0.356 nan 8.270 nan 0.000 0.483 31 P HA -0.256 nan 4.420 nan 0.000 0.222 31 P C 0.181 177.576 177.300 0.158 0.000 1.159 31 P CA 1.649 64.834 63.100 0.143 0.000 0.920 31 P CB 0.029 31.791 31.700 0.103 0.000 0.793 32 D N -2.060 118.430 120.400 0.149 0.000 2.504 32 D HA -0.105 4.534 4.640 -0.001 0.000 0.243 32 D C 1.300 177.711 176.300 0.185 0.000 1.203 32 D CA -0.269 53.807 54.000 0.126 0.000 0.847 32 D CB -1.535 39.318 40.800 0.088 0.000 0.973 32 D HN 0.453 nan 8.370 nan 0.000 0.490 33 W N 1.386 122.714 121.300 0.047 0.000 2.576 33 W HA -0.004 4.655 4.660 -0.001 0.000 0.270 33 W C 0.321 176.859 176.519 0.032 0.000 1.255 33 W CA 0.001 57.373 57.345 0.045 0.000 1.314 33 W CB 0.002 29.502 29.460 0.067 0.000 1.101 33 W HN -0.095 nan 8.180 nan 0.000 0.595 34 N N 1.375 120.078 118.700 0.006 0.000 2.453 34 N HA -0.130 4.610 4.740 -0.001 0.000 0.183 34 N C 1.292 176.705 175.510 -0.163 0.000 1.041 34 N CA 1.221 54.189 53.050 -0.136 0.000 0.900 34 N CB -0.317 38.165 38.487 -0.007 0.000 0.961 34 N HN 0.354 nan 8.380 nan 0.000 0.443 35 K N 0.107 120.445 120.400 -0.102 0.000 2.352 35 K HA 0.163 4.482 4.320 -0.001 0.000 0.194 35 K C 0.062 176.599 176.600 -0.104 0.000 1.038 35 K CA -0.076 56.164 56.287 -0.078 0.000 1.023 35 K CB 0.739 33.228 32.500 -0.019 0.000 0.840 35 K HN -0.103 nan 8.250 nan 0.000 0.519 36 V N 4.512 124.334 119.914 -0.154 0.000 2.557 36 V HA -0.017 4.103 4.120 -0.001 0.000 0.301 36 V C -2.116 173.853 176.094 -0.209 0.000 1.026 36 V CA -1.118 61.081 62.300 -0.168 0.000 1.137 36 V CB 0.061 31.757 31.823 -0.211 0.000 0.917 36 V HN 0.131 nan 8.190 nan 0.000 0.484 37 P HA -0.098 nan 4.420 nan 0.000 0.267 37 P C -0.354 176.846 177.300 -0.168 0.000 1.175 37 P CA 0.345 63.370 63.100 -0.125 0.000 0.763 37 P CB 0.304 31.954 31.700 -0.083 0.000 0.795 38 V N 2.724 122.553 119.914 -0.141 0.000 2.408 38 V HA 0.477 4.597 4.120 -0.001 0.000 0.267 38 V C 0.752 176.790 176.094 -0.094 0.000 1.047 38 V CA 1.321 63.539 62.300 -0.137 0.000 0.937 38 V CB -0.270 31.483 31.823 -0.117 0.000 0.999 38 V HN 0.872 nan 8.190 nan 0.000 0.472 39 A N 4.571 127.337 122.820 -0.089 0.000 2.970 39 A HA -0.138 4.181 4.320 -0.001 0.000 0.198 39 A C 1.538 179.091 177.584 -0.053 0.000 0.670 39 A CA 0.700 52.702 52.037 -0.058 0.000 2.027 39 A CB -1.540 17.431 19.000 -0.047 0.000 0.869 39 A HN 0.709 nan 8.150 nan 0.000 0.609 40 E N -0.045 120.114 120.200 -0.067 0.000 2.152 40 E HA -0.023 4.326 4.350 -0.001 0.000 0.192 40 E C 2.108 178.667 176.600 -0.069 0.000 0.983 40 E CA 0.996 57.362 56.400 -0.056 0.000 0.818 40 E CB -0.022 29.641 29.700 -0.061 0.000 0.758 40 E HN 0.614 nan 8.360 nan 0.000 0.467 41 R N 0.289 120.692 120.500 -0.162 0.000 2.066 41 R HA -0.042 4.297 4.340 -0.001 0.000 0.232 41 R C 2.212 178.485 176.300 -0.045 0.000 1.131 41 R CA 1.061 57.008 56.100 -0.255 0.000 0.955 41 R CB 0.139 30.130 30.300 -0.515 0.000 0.851 41 R HN -0.072 nan 8.270 nan 0.000 0.432 42 K N -0.607 119.762 120.400 -0.052 0.000 2.209 42 K HA -0.047 4.273 4.320 -0.001 0.000 0.204 42 K C 1.802 178.410 176.600 0.012 0.000 1.048 42 K CA 1.378 57.659 56.287 -0.010 0.000 0.940 42 K CB -0.202 32.281 32.500 -0.027 0.000 0.729 42 K HN 0.299 nan 8.250 nan 0.000 0.451 43 G N 0.542 109.349 108.800 0.011 0.000 2.920 43 G HA2 0.045 4.004 3.960 -0.001 0.000 0.208 43 G HA3 0.045 4.004 3.960 -0.001 0.000 0.208 43 G C 1.494 176.417 174.900 0.038 0.000 1.159 43 G CA 0.579 45.690 45.100 0.017 0.000 0.784 43 G HN 0.276 nan 8.290 nan 0.000 0.535 44 A N 1.219 124.086 122.820 0.078 0.000 1.933 44 A HA 0.259 4.579 4.320 -0.001 0.000 0.218 44 A C 2.772 180.395 177.584 0.065 0.000 1.175 44 A CA 1.979 54.080 52.037 0.107 0.000 0.628 44 A CB -0.618 18.531 19.000 0.248 0.000 0.814 44 A HN 0.629 nan 8.150 nan 0.000 0.444 45 A N -0.082 122.765 122.820 0.046 0.000 1.883 45 A HA -0.218 4.101 4.320 -0.001 0.000 0.217 45 A C 1.984 179.579 177.584 0.018 0.000 1.186 45 A CA 2.287 54.332 52.037 0.013 0.000 0.624 45 A CB -0.577 18.422 19.000 -0.002 0.000 0.822 45 A HN 0.531 nan 8.150 nan 0.000 0.444 46 E N 0.049 120.261 120.200 0.020 0.000 2.085 46 E HA -0.211 4.139 4.350 -0.001 0.000 0.194 46 E C 1.966 178.585 176.600 0.032 0.000 0.994 46 E CA 1.729 58.141 56.400 0.020 0.000 0.801 46 E CB -0.326 29.383 29.700 0.014 0.000 0.743 46 E HN 0.679 nan 8.360 nan 0.000 0.453 47 E N -0.504 119.719 120.200 0.038 0.000 2.058 47 E HA -0.175 4.174 4.350 -0.001 0.000 0.194 47 E C 1.998 178.636 176.600 0.063 0.000 0.997 47 E CA 1.662 58.087 56.400 0.042 0.000 0.801 47 E CB 0.067 29.789 29.700 0.037 0.000 0.746 47 E HN 0.221 nan 8.360 nan 0.000 0.450 48 V N 1.280 121.248 119.914 0.089 0.000 2.358 48 V HA -0.220 3.899 4.120 -0.001 0.000 0.246 48 V C 2.489 178.658 176.094 0.126 0.000 1.047 48 V CA 1.787 64.171 62.300 0.141 0.000 1.035 48 V CB -0.504 31.423 31.823 0.173 0.000 0.658 48 V HN 0.237 nan 8.190 nan 0.000 0.452 49 K N 0.122 120.571 120.400 0.081 0.000 2.160 49 K HA -0.233 4.086 4.320 -0.001 0.000 0.206 49 K C 2.158 178.800 176.600 0.070 0.000 1.047 49 K CA 1.536 57.862 56.287 0.065 0.000 0.930 49 K CB -0.055 32.465 32.500 0.033 0.000 0.720 49 K HN 0.396 nan 8.250 nan 0.000 0.450 50 K N 0.067 120.505 120.400 0.063 0.000 2.243 50 K HA -0.054 4.266 4.320 -0.001 0.000 0.201 50 K C 1.945 178.589 176.600 0.073 0.000 1.051 50 K CA 0.327 56.645 56.287 0.053 0.000 0.970 50 K CB 0.075 32.593 32.500 0.031 0.000 0.755 50 K HN 0.086 nan 8.250 nan 0.000 0.465 51 L N 1.141 122.427 121.223 0.105 0.000 2.291 51 L HA -0.021 4.318 4.340 -0.001 0.000 0.214 51 L C 1.728 178.813 176.870 0.358 0.000 1.120 51 L CA 1.124 56.054 54.840 0.151 0.000 0.799 51 L CB 0.062 42.162 42.059 0.067 0.000 0.925 51 L HN 0.064 nan 8.230 nan 0.000 0.446 52 I N -1.305 119.457 120.570 0.320 0.000 2.494 52 I HA -0.151 4.018 4.170 -0.001 0.000 0.250 52 I C 2.224 178.458 176.117 0.195 0.000 1.112 52 I CA 0.617 62.127 61.300 0.350 0.000 1.438 52 I CB -0.255 37.880 38.000 0.225 0.000 1.111 52 I HN 0.163 nan 8.210 nan 0.000 0.431 53 E N 1.213 121.483 120.200 0.118 0.000 2.130 53 E HA -0.296 4.053 4.350 -0.001 0.000 0.196 53 E C 2.145 178.776 176.600 0.053 0.000 0.998 53 E CA 1.315 57.754 56.400 0.064 0.000 0.806 53 E CB -0.038 29.685 29.700 0.038 0.000 0.738 53 E HN 0.271 nan 8.360 nan 0.000 0.459 54 K N 0.494 120.922 120.400 0.047 0.000 2.020 54 K HA -0.174 4.145 4.320 -0.001 0.000 0.212 54 K C 0.465 177.003 176.600 -0.105 0.000 1.050 54 K CA 1.487 57.724 56.287 -0.083 0.000 0.929 54 K CB -0.133 32.273 32.500 -0.156 0.000 0.714 54 K HN 0.276 nan 8.250 nan 0.000 0.443 55 H N 0.464 119.590 119.070 0.093 0.000 2.595 55 H HA 0.164 4.720 4.556 -0.001 0.000 0.264 55 H C 0.650 175.974 175.328 -0.006 0.000 1.503 55 H CA -0.270 55.817 56.048 0.065 0.000 1.142 55 H CB 0.624 30.470 29.762 0.140 0.000 1.554 55 H HN 0.178 nan 8.280 nan 0.000 0.501 56 K N 0.338 120.791 120.400 0.088 0.000 2.009 56 K HA -0.121 4.198 4.320 -0.001 0.000 0.210 56 K C 0.580 177.197 176.600 0.029 0.000 1.049 56 K CA 1.451 57.759 56.287 0.036 0.000 0.929 56 K CB 0.182 32.696 32.500 0.024 0.000 0.714 56 K HN 0.394 nan 8.250 nan 0.000 0.440 57 D N -0.170 120.258 120.400 0.046 0.000 2.340 57 D HA 0.059 4.698 4.640 -0.001 0.000 0.217 57 D C 0.717 177.060 176.300 0.071 0.000 1.081 57 D CA 0.228 54.260 54.000 0.053 0.000 0.842 57 D CB 0.264 41.093 40.800 0.049 0.000 0.934 57 D HN 0.213 nan 8.370 nan 0.000 0.511 58 N N 0.091 118.838 118.700 0.079 0.000 2.606 58 N HA 0.024 4.764 4.740 -0.001 0.000 0.208 58 N C 0.929 176.427 175.510 -0.019 0.000 1.046 58 N CA 0.471 53.571 53.050 0.082 0.000 0.891 58 N CB 1.411 40.017 38.487 0.197 0.000 1.344 58 N HN 0.102 nan 8.380 nan 0.000 0.437 59 V N -1.240 118.624 119.914 -0.084 0.000 3.167 59 V HA 0.703 4.822 4.120 -0.001 0.000 0.310 59 V C -1.272 174.667 176.094 -0.258 0.000 1.207 59 V CA -1.124 61.034 62.300 -0.237 0.000 1.059 59 V CB 2.433 34.006 31.823 -0.415 0.000 1.079 59 V HN -0.022 nan 8.190 nan 0.000 0.446 60 L N 1.616 122.653 121.223 -0.311 0.000 2.356 60 L HA 0.865 5.204 4.340 -0.001 0.000 0.277 60 L C -0.907 175.762 176.870 -0.334 0.000 0.996 60 L CA -0.249 54.433 54.840 -0.263 0.000 0.822 60 L CB 1.838 43.781 42.059 -0.194 0.000 1.256 60 L HN 0.693 nan 8.230 nan 0.000 0.413 61 V N 3.596 123.332 119.914 -0.298 0.000 2.513 61 V HA 0.627 4.746 4.120 -0.001 0.000 0.299 61 V C -0.940 175.055 176.094 -0.165 0.000 1.035 61 V CA -0.607 61.524 62.300 -0.282 0.000 0.889 61 V CB 1.719 33.362 31.823 -0.300 0.000 0.988 61 V HN 0.701 nan 8.190 nan 0.000 0.440 62 D N 3.291 123.602 120.400 -0.148 0.000 2.787 62 D HA 0.597 5.236 4.640 -0.001 0.000 0.246 62 D C -1.285 174.699 176.300 -0.528 0.000 1.150 62 D CA -0.333 53.478 54.000 -0.315 0.000 0.864 62 D CB 2.868 43.553 40.800 -0.192 0.000 1.481 62 D HN 0.293 nan 8.370 nan 0.000 0.509 63 L N 2.626 123.363 121.223 -0.810 0.000 2.365 63 L HA 0.511 4.850 4.340 -0.001 0.000 0.273 63 L C -1.782 174.446 176.870 -1.069 0.000 1.000 63 L CA -0.684 53.629 54.840 -0.879 0.000 0.819 63 L CB 1.309 42.971 42.059 -0.662 0.000 1.284 63 L HN 0.264 nan 8.230 nan 0.000 0.418 64 Y N 4.525 124.499 120.300 -0.544 0.000 2.373 64 Y HA 0.546 5.096 4.550 -0.001 0.000 0.336 64 Y C -0.543 175.154 175.900 -0.338 0.000 0.979 64 Y CA -0.980 56.799 58.100 -0.535 0.000 1.080 64 Y CB 1.829 39.663 38.460 -1.044 0.000 1.190 64 Y HN 0.484 nan 8.280 nan 0.000 0.446 65 L N 3.656 124.918 121.223 0.065 0.000 2.281 65 L HA 0.527 4.866 4.340 -0.001 0.000 0.285 65 L C 0.649 177.626 176.870 0.177 0.000 1.074 65 L CA 0.501 55.420 54.840 0.132 0.000 0.817 65 L CB 0.839 42.993 42.059 0.158 0.000 1.168 65 L HN 0.849 nan 8.230 nan 0.000 0.434 66 T N 0.724 115.396 114.554 0.197 0.000 3.058 66 T HA 0.237 4.586 4.350 -0.001 0.000 0.278 66 T C 0.763 175.546 174.700 0.138 0.000 0.974 66 T CA -0.399 61.815 62.100 0.191 0.000 0.893 66 T CB -0.233 68.784 68.868 0.247 0.000 1.138 66 T HN 0.606 nan 8.240 nan 0.000 0.529 67 R N 1.204 121.785 120.500 0.135 0.000 2.698 67 R HA 0.399 4.738 4.340 -0.001 0.000 0.266 67 R C 1.599 177.948 176.300 0.081 0.000 1.026 67 R CA 1.646 57.809 56.100 0.104 0.000 1.102 67 R CB -0.469 29.901 30.300 0.116 0.000 0.978 67 R HN 0.430 nan 8.270 nan 0.000 0.436 68 G N 2.856 111.690 108.800 0.058 0.000 2.196 68 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.268 68 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.268 68 G C 0.374 175.298 174.900 0.039 0.000 0.975 68 G CA 0.588 45.716 45.100 0.046 0.000 0.648 68 G HN 0.545 nan 8.290 nan 0.000 0.538 69 L N -1.092 120.157 121.223 0.043 0.000 3.086 69 L HA 0.386 4.725 4.340 -0.001 0.000 0.274 69 L C 0.177 177.056 176.870 0.014 0.000 1.184 69 L CA 0.081 54.940 54.840 0.030 0.000 1.002 69 L CB 0.425 42.514 42.059 0.050 0.000 1.383 69 L HN 0.093 nan 8.230 nan 0.000 0.582 70 E N -1.001 119.205 120.200 0.011 0.000 2.413 70 E HA 0.309 4.658 4.350 -0.001 0.000 0.277 70 E C -0.094 176.480 176.600 -0.044 0.000 0.958 70 E CA -0.190 56.200 56.400 -0.016 0.000 0.779 70 E CB 2.157 31.855 29.700 -0.003 0.000 1.278 70 E HN -0.253 nan 8.360 nan 0.000 0.456 71 T N 0.123 114.631 114.554 -0.076 0.000 3.009 71 T HA 0.040 4.389 4.350 -0.001 0.000 0.258 71 T C 0.674 175.249 174.700 -0.209 0.000 1.063 71 T CA 0.787 62.820 62.100 -0.112 0.000 1.139 71 T CB -0.003 68.803 68.868 -0.104 0.000 0.890 71 T HN 0.336 nan 8.240 nan 0.000 0.471 72 N N 1.565 120.124 118.700 -0.235 0.000 2.480 72 N HA 0.291 5.031 4.740 -0.001 0.000 0.281 72 N C -1.024 174.313 175.510 -0.288 0.000 1.381 72 N CA -0.303 52.486 53.050 -0.434 0.000 0.903 72 N CB 0.796 39.038 38.487 -0.408 0.000 1.274 72 N HN 0.218 nan 8.380 nan 0.000 0.505 73 S N -1.125 114.479 115.700 -0.161 0.000 2.596 73 S HA 0.137 4.606 4.470 -0.001 0.000 0.305 73 S C -1.022 173.594 174.600 0.027 0.000 1.086 73 S CA -0.864 57.307 58.200 -0.049 0.000 0.909 73 S CB 1.010 64.228 63.200 0.030 0.000 1.106 73 S HN -0.030 nan 8.310 nan 0.000 0.450 74 D N 1.595 122.021 120.400 0.043 0.000 2.392 74 D HA 0.298 4.937 4.640 -0.001 0.000 0.206 74 D C 0.364 176.854 176.300 0.316 0.000 1.046 74 D CA 0.979 55.081 54.000 0.171 0.000 0.865 74 D CB 0.347 41.273 40.800 0.211 0.000 0.969 74 D HN 0.640 nan 8.370 nan 0.000 0.509 75 F N 0.104 120.136 119.950 0.137 0.000 2.770 75 F HA 0.546 5.072 4.527 -0.001 0.000 0.313 75 F C -1.984 173.977 175.800 0.268 0.000 1.154 75 F CA -1.925 56.118 58.000 0.070 0.000 0.923 75 F CB 0.746 39.671 39.000 -0.125 0.000 1.301 75 F HN -0.212 nan 8.300 nan 0.000 0.449 76 F N -0.126 119.955 119.950 0.218 0.000 2.628 76 F HA 0.802 5.328 4.527 -0.001 0.000 0.309 76 F C -2.124 173.799 175.800 0.204 0.000 1.108 76 F CA -1.607 56.529 58.000 0.226 0.000 0.971 76 F CB 1.122 40.264 39.000 0.238 0.000 1.279 76 F HN 0.494 nan 8.300 nan 0.000 0.441 77 F N 2.359 122.592 119.950 0.471 0.000 2.371 77 F HA 0.582 5.109 4.527 -0.001 0.000 0.329 77 F C 0.465 176.416 175.800 0.251 0.000 1.107 77 F CA -0.373 57.755 58.000 0.213 0.000 1.137 77 F CB 1.291 40.350 39.000 0.098 0.000 1.214 77 F HN 0.659 nan 8.300 nan 0.000 0.536 78 R N 3.661 124.307 120.500 0.244 0.000 2.439 78 R HA 0.527 4.866 4.340 -0.001 0.000 0.310 78 R C -1.859 174.285 176.300 -0.261 0.000 0.955 78 R CA -0.561 55.376 56.100 -0.271 0.000 0.853 78 R CB 0.700 30.781 30.300 -0.365 0.000 1.171 78 R HN 0.511 nan 8.270 nan 0.000 0.449 79 I N 3.805 124.156 120.570 -0.365 0.000 2.355 79 I HA 0.292 4.462 4.170 -0.001 0.000 0.288 79 I C -0.740 175.203 176.117 -0.289 0.000 0.999 79 I CA -0.982 60.116 61.300 -0.338 0.000 1.163 79 I CB 1.159 38.988 38.000 -0.285 0.000 1.316 79 I HN 0.637 nan 8.210 nan 0.000 0.454 80 N N 4.756 123.310 118.700 -0.245 0.000 2.419 80 N HA 0.743 5.482 4.740 -0.001 0.000 0.277 80 N C -0.515 174.886 175.510 -0.181 0.000 1.006 80 N CA -0.286 52.678 53.050 -0.144 0.000 0.923 80 N CB 2.151 40.569 38.487 -0.116 0.000 1.140 80 N HN 0.807 nan 8.380 nan 0.000 0.488 81 A N 1.134 123.895 122.820 -0.097 0.000 2.556 81 A HA 0.443 4.762 4.320 -0.001 0.000 0.294 81 A C -0.853 176.732 177.584 0.002 0.000 1.091 81 A CA -0.522 51.443 52.037 -0.120 0.000 0.704 81 A CB 0.561 19.528 19.000 -0.056 0.000 1.300 81 A HN 0.630 nan 8.150 nan 0.000 0.406 82 Y N 0.039 120.423 120.300 0.140 0.000 2.420 82 Y HA 0.154 4.703 4.550 -0.001 0.000 0.292 82 Y C 0.545 176.583 175.900 0.231 0.000 1.119 82 Y CA 0.847 59.052 58.100 0.176 0.000 1.229 82 Y CB 0.443 38.959 38.460 0.094 0.000 1.026 82 Y HN 0.630 nan 8.280 nan 0.000 0.554 83 D N -0.767 119.767 120.400 0.223 0.000 2.593 83 D HA 0.170 4.810 4.640 -0.001 0.000 0.251 83 D C 0.584 176.754 176.300 -0.217 0.000 1.140 83 D CA -0.323 53.695 54.000 0.030 0.000 0.855 83 D CB 1.726 42.553 40.800 0.045 0.000 1.267 83 D HN -0.013 nan 8.370 nan 0.000 0.532 84 L N 4.500 125.321 121.223 -0.671 0.000 2.083 84 L HA 0.017 4.356 4.340 -0.001 0.000 0.209 84 L C 2.090 178.785 176.870 -0.291 0.000 1.083 84 L CA 2.253 56.687 54.840 -0.677 0.000 0.752 84 L CB -0.536 40.922 42.059 -1.002 0.000 0.899 84 L HN 0.580 nan 8.230 nan 0.000 0.433 85 A N -0.528 122.162 122.820 -0.215 0.000 1.940 85 A HA -0.330 3.989 4.320 -0.001 0.000 0.221 85 A C 2.351 179.900 177.584 -0.058 0.000 1.190 85 A CA 2.404 54.379 52.037 -0.104 0.000 0.647 85 A CB -0.602 18.356 19.000 -0.069 0.000 0.821 85 A HN 0.541 nan 8.150 nan 0.000 0.457 86 K N -0.780 119.589 120.400 -0.051 0.000 2.217 86 K HA 0.098 4.418 4.320 -0.001 0.000 0.202 86 K C 2.225 178.799 176.600 -0.044 0.000 1.051 86 K CA 0.814 57.093 56.287 -0.014 0.000 0.952 86 K CB -0.222 32.286 32.500 0.014 0.000 0.736 86 K HN 0.472 nan 8.250 nan 0.000 0.453 87 A N 1.135 123.909 122.820 -0.076 0.000 1.929 87 A HA -0.190 4.130 4.320 -0.001 0.000 0.216 87 A C 2.089 179.659 177.584 -0.023 0.000 1.176 87 A CA 1.119 53.113 52.037 -0.071 0.000 0.628 87 A CB -0.339 18.610 19.000 -0.085 0.000 0.816 87 A HN 0.270 nan 8.150 nan 0.000 0.444 88 Q N -0.652 119.126 119.800 -0.036 0.000 2.084 88 Q HA -0.145 4.194 4.340 -0.001 0.000 0.202 88 Q C 2.044 178.043 176.000 -0.001 0.000 0.978 88 Q CA 1.936 57.730 55.803 -0.014 0.000 0.844 88 Q CB -0.246 28.474 28.738 -0.029 0.000 0.898 88 Q HN 0.638 nan 8.270 nan 0.000 0.426 89 T N 0.819 115.372 114.554 -0.002 0.000 2.555 89 T HA -0.221 4.129 4.350 -0.001 0.000 0.264 89 T C 1.326 176.006 174.700 -0.033 0.000 1.083 89 T CA 1.643 63.752 62.100 0.014 0.000 1.179 89 T CB -0.755 68.151 68.868 0.065 0.000 0.863 89 T HN 0.392 nan 8.240 nan 0.000 0.412 90 F N 1.444 121.214 119.950 -0.300 0.000 2.082 90 F HA -0.263 4.264 4.527 -0.001 0.000 0.298 90 F C 2.205 177.867 175.800 -0.232 0.000 1.091 90 F CA 1.633 59.343 58.000 -0.483 0.000 1.230 90 F CB -0.299 38.343 39.000 -0.596 0.000 0.983 90 F HN 0.052 nan 8.300 nan 0.000 0.485 91 M N -0.406 119.167 119.600 -0.045 0.000 2.229 91 M HA -0.134 4.345 4.480 -0.001 0.000 0.264 91 M C 2.293 178.616 176.300 0.037 0.000 1.063 91 M CA 1.468 56.776 55.300 0.012 0.000 1.114 91 M CB -1.271 31.400 32.600 0.117 0.000 1.387 91 M HN 0.162 nan 8.290 nan 0.000 0.420 92 R N 0.047 120.545 120.500 -0.003 0.000 2.153 92 R HA -0.074 4.266 4.340 -0.001 0.000 0.218 92 R C 1.675 177.958 176.300 -0.027 0.000 1.072 92 R CA 1.015 57.120 56.100 0.008 0.000 0.990 92 R CB 0.185 30.489 30.300 0.006 0.000 0.889 92 R HN 0.422 nan 8.270 nan 0.000 0.452 93 E N -1.156 119.002 120.200 -0.070 0.000 2.447 93 E HA -0.073 4.276 4.350 -0.001 0.000 0.195 93 E C 0.978 177.493 176.600 -0.141 0.000 1.028 93 E CA 0.097 56.447 56.400 -0.082 0.000 0.876 93 E CB 0.165 29.849 29.700 -0.028 0.000 0.885 93 E HN 0.237 nan 8.360 nan 0.000 0.500 94 F N 1.678 121.407 119.950 -0.368 0.000 2.187 94 F HA 0.007 4.533 4.527 -0.001 0.000 0.295 94 F C 1.921 177.629 175.800 -0.154 0.000 1.091 94 F CA 1.157 58.934 58.000 -0.372 0.000 1.308 94 F CB 0.200 38.838 39.000 -0.603 0.000 1.030 94 F HN -0.234 nan 8.300 nan 0.000 0.487 95 R N -0.439 119.946 120.500 -0.192 0.000 2.237 95 R HA -0.063 4.277 4.340 -0.001 0.000 0.219 95 R C 2.204 178.397 176.300 -0.177 0.000 1.080 95 R CA 1.036 57.039 56.100 -0.163 0.000 0.995 95 R CB -0.500 29.856 30.300 0.093 0.000 0.875 95 R HN 0.220 nan 8.270 nan 0.000 0.462 96 S N -0.056 115.549 115.700 -0.159 0.000 2.489 96 S HA -0.032 4.438 4.470 -0.001 0.000 0.228 96 S C 0.998 175.500 174.600 -0.164 0.000 0.995 96 S CA 0.505 58.632 58.200 -0.122 0.000 0.934 96 S CB 0.125 63.279 63.200 -0.077 0.000 0.771 96 S HN 0.268 nan 8.310 nan 0.000 0.522 97 T N 1.120 115.501 114.554 -0.289 0.000 2.726 97 T HA 0.087 4.436 4.350 -0.001 0.000 0.294 97 T C 1.594 176.174 174.700 -0.199 0.000 1.013 97 T CA 0.198 62.147 62.100 -0.252 0.000 0.996 97 T CB 0.666 69.363 68.868 -0.284 0.000 1.016 97 T HN 0.228 nan 8.240 nan 0.000 0.529 98 T N 1.895 116.397 114.554 -0.087 0.000 2.607 98 T HA -0.169 4.181 4.350 -0.001 0.000 0.267 98 T C 2.110 176.847 174.700 0.062 0.000 1.049 98 T CA 2.164 64.284 62.100 0.033 0.000 1.162 98 T CB -0.704 68.226 68.868 0.104 0.000 0.863 98 T HN 0.629 nan 8.240 nan 0.000 0.424 99 V N 1.232 121.100 119.914 -0.077 0.000 2.332 99 V HA -0.066 4.053 4.120 -0.001 0.000 0.248 99 V C 2.776 178.610 176.094 -0.433 0.000 1.055 99 V CA 1.930 63.970 62.300 -0.434 0.000 1.038 99 V CB -1.828 29.697 31.823 -0.496 0.000 0.651 99 V HN 0.536 nan 8.190 nan 0.000 0.450 100 G N -0.175 108.254 108.800 -0.619 0.000 2.418 100 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.217 100 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.217 100 G C 1.648 176.412 174.900 -0.227 0.000 1.158 100 G CA 0.915 45.620 45.100 -0.658 0.000 0.771 100 G HN 0.524 nan 8.290 nan 0.000 0.545 101 K N 0.158 120.467 120.400 -0.152 0.000 2.113 101 K HA -0.100 4.219 4.320 -0.001 0.000 0.208 101 K C 1.681 178.301 176.600 0.032 0.000 1.047 101 K CA 1.461 57.729 56.287 -0.031 0.000 0.928 101 K CB -0.124 32.377 32.500 0.001 0.000 0.716 101 K HN 0.283 nan 8.250 nan 0.000 0.446 102 N N -0.551 118.177 118.700 0.046 0.000 2.268 102 N HA 0.102 4.841 4.740 -0.001 0.000 0.204 102 N C -0.790 174.760 175.510 0.067 0.000 1.124 102 N CA -0.246 52.880 53.050 0.128 0.000 0.838 102 N CB 1.015 39.725 38.487 0.371 0.000 0.994 102 N HN 0.108 nan 8.380 nan 0.000 0.489 103 A N -0.181 122.685 122.820 0.076 0.000 2.354 103 A HA 0.627 4.947 4.320 -0.001 0.000 0.321 103 A C -1.234 176.503 177.584 0.254 0.000 1.125 103 A CA -0.663 51.497 52.037 0.206 0.000 0.799 103 A CB 1.194 20.419 19.000 0.374 0.000 1.293 103 A HN -0.027 nan 8.150 nan 0.000 0.452 104 D N 0.439 120.995 120.400 0.260 0.000 2.505 104 D HA 0.450 5.089 4.640 -0.001 0.000 0.249 104 D C -0.687 175.629 176.300 0.026 0.000 1.082 104 D CA -0.126 53.951 54.000 0.127 0.000 0.839 104 D CB 1.952 42.806 40.800 0.091 0.000 1.317 104 D HN 0.174 nan 8.370 nan 0.000 0.497 105 V N 3.218 122.986 119.914 -0.245 0.000 2.470 105 V HA 0.101 4.220 4.120 -0.001 0.000 0.276 105 V C 0.631 176.518 176.094 -0.345 0.000 1.040 105 V CA 0.221 62.219 62.300 -0.504 0.000 1.008 105 V CB 0.480 31.977 31.823 -0.543 0.000 0.990 105 V HN 0.540 nan 8.190 nan 0.000 0.477 106 F N 1.212 120.998 119.950 -0.272 0.000 2.712 106 F HA 0.360 4.886 4.527 -0.001 0.000 0.297 106 F C 1.190 176.910 175.800 -0.134 0.000 1.114 106 F CA 0.187 58.093 58.000 -0.156 0.000 1.305 106 F CB 0.846 39.777 39.000 -0.114 0.000 1.086 106 F HN 0.387 nan 8.300 nan 0.000 0.599 107 E N -0.021 120.173 120.200 -0.010 0.000 2.290 107 E HA 0.362 4.711 4.350 -0.001 0.000 0.274 107 E C -1.223 175.349 176.600 -0.046 0.000 0.889 107 E CA -0.196 56.187 56.400 -0.028 0.000 0.760 107 E CB 2.403 32.088 29.700 -0.024 0.000 1.206 107 E HN -0.180 nan 8.360 nan 0.000 0.419 108 T N 2.973 117.511 114.554 -0.027 0.000 2.879 108 T HA 0.564 4.914 4.350 -0.001 0.000 0.290 108 T C -0.236 174.484 174.700 0.033 0.000 0.993 108 T CA -0.550 61.558 62.100 0.013 0.000 0.975 108 T CB 0.750 69.618 68.868 0.000 0.000 0.981 108 T HN 0.203 nan 8.240 nan 0.000 0.439 109 L N 3.023 124.296 121.223 0.082 0.000 2.372 109 L HA 0.684 5.024 4.340 -0.001 0.000 0.274 109 L C -0.699 176.261 176.870 0.149 0.000 0.988 109 L CA -1.061 53.825 54.840 0.076 0.000 0.833 109 L CB 1.897 43.955 42.059 -0.002 0.000 1.236 109 L HN 0.363 nan 8.230 nan 0.000 0.410 110 V N 2.146 122.133 119.914 0.121 0.000 2.459 110 V HA 0.907 5.027 4.120 -0.001 0.000 0.295 110 V C 0.365 176.575 176.094 0.192 0.000 1.029 110 V CA -0.271 62.126 62.300 0.160 0.000 0.874 110 V CB 1.659 33.561 31.823 0.132 0.000 0.985 110 V HN 0.885 nan 8.190 nan 0.000 0.438 111 G N 2.482 111.439 108.800 0.262 0.000 2.684 111 G HA2 0.652 4.612 3.960 -0.001 0.000 0.290 111 G HA3 0.652 4.612 3.960 -0.001 0.000 0.290 111 G C -2.044 173.072 174.900 0.361 0.000 1.425 111 G CA -0.557 44.724 45.100 0.301 0.000 0.822 111 G HN 0.649 nan 8.290 nan 0.000 0.482 112 V N -0.463 119.617 119.914 0.277 0.000 2.876 112 V HA 0.753 4.872 4.120 -0.001 0.000 0.312 112 V C -0.033 176.123 176.094 0.104 0.000 1.085 112 V CA -0.469 61.860 62.300 0.048 0.000 0.945 112 V CB 2.348 33.968 31.823 -0.338 0.000 1.017 112 V HN 0.876 nan 8.190 nan 0.000 0.428 113 T N 6.358 120.885 114.554 -0.046 0.000 2.869 113 T HA 0.469 4.819 4.350 -0.001 0.000 0.295 113 T C -0.434 174.214 174.700 -0.086 0.000 0.987 113 T CA -0.123 61.925 62.100 -0.087 0.000 1.109 113 T CB 0.471 69.223 68.868 -0.193 0.000 0.932 113 T HN 0.676 nan 8.240 nan 0.000 0.518 114 K N 2.579 122.931 120.400 -0.079 0.000 2.480 114 K HA 0.527 4.846 4.320 -0.001 0.000 0.258 114 K C -2.459 174.067 176.600 -0.123 0.000 0.990 114 K CA -2.045 54.127 56.287 -0.192 0.000 0.857 114 K CB 1.349 33.565 32.500 -0.473 0.000 1.384 114 K HN 0.331 nan 8.250 nan 0.000 0.446 115 P HA 0.043 nan 4.420 nan 0.000 0.271 115 P C -0.423 176.840 177.300 -0.061 0.000 1.233 115 P CA -0.229 62.829 63.100 -0.071 0.000 0.789 115 P CB 0.372 32.031 31.700 -0.068 0.000 0.951 116 L N 2.219 123.430 121.223 -0.021 0.000 2.584 116 L HA -0.033 4.306 4.340 -0.001 0.000 0.272 116 L C 1.727 178.563 176.870 -0.056 0.000 1.195 116 L CA 0.236 55.077 54.840 0.002 0.000 0.920 116 L CB -0.385 41.691 42.059 0.028 0.000 1.173 116 L HN 0.341 nan 8.230 nan 0.000 0.489 117 N N 1.858 120.494 118.700 -0.107 0.000 2.402 117 N HA -0.043 4.696 4.740 -0.001 0.000 0.174 117 N C 0.829 176.086 175.510 -0.421 0.000 1.027 117 N CA 1.105 53.949 53.050 -0.344 0.000 0.891 117 N CB 0.331 38.476 38.487 -0.570 0.000 1.016 117 N HN 0.553 nan 8.380 nan 0.000 0.439 118 Y N 0.064 120.399 120.300 0.057 0.000 2.886 118 Y HA 0.344 4.893 4.550 -0.001 0.000 0.244 118 Y C 0.822 176.746 175.900 0.041 0.000 1.017 118 Y CA -0.284 57.844 58.100 0.047 0.000 1.389 118 Y CB 0.214 38.705 38.460 0.051 0.000 1.477 118 Y HN -0.183 nan 8.280 nan 0.000 0.466 119 I N 2.617 123.316 120.570 0.214 0.000 2.293 119 I HA 0.137 4.307 4.170 -0.001 0.000 0.280 119 I C 0.384 176.557 176.117 0.094 0.000 1.075 119 I CA -0.244 61.141 61.300 0.141 0.000 1.702 119 I CB -2.062 36.021 38.000 0.138 0.000 1.477 119 I HN 0.118 nan 8.210 nan 0.000 0.733 120 S N 1.360 117.105 115.700 0.075 0.000 2.722 120 S HA 0.420 4.889 4.470 -0.001 0.000 0.292 120 S C 1.134 175.759 174.600 0.041 0.000 1.135 120 S CA -0.727 57.501 58.200 0.046 0.000 1.003 120 S CB 2.323 65.538 63.200 0.025 0.000 1.067 120 S HN 0.358 nan 8.310 nan 0.000 0.546 121 K N 0.277 120.695 120.400 0.031 0.000 2.063 121 K HA -0.152 4.167 4.320 -0.001 0.000 0.208 121 K C 1.248 177.863 176.600 0.024 0.000 1.048 121 K CA 1.924 58.227 56.287 0.027 0.000 0.928 121 K CB -0.333 32.179 32.500 0.021 0.000 0.713 121 K HN 0.631 nan 8.250 nan 0.000 0.442 122 D N 0.036 120.448 120.400 0.019 0.000 2.144 122 D HA -0.112 4.528 4.640 -0.001 0.000 0.200 122 D C 1.643 177.956 176.300 0.023 0.000 0.978 122 D CA 1.292 55.301 54.000 0.016 0.000 0.833 122 D CB 0.202 41.008 40.800 0.009 0.000 0.961 122 D HN 0.196 nan 8.370 nan 0.000 0.470 123 K N -0.784 119.635 120.400 0.032 0.000 2.244 123 K HA 0.131 4.451 4.320 -0.001 0.000 0.200 123 K C 0.488 177.118 176.600 0.050 0.000 1.052 123 K CA 0.203 56.516 56.287 0.043 0.000 0.980 123 K CB 0.701 33.236 32.500 0.059 0.000 0.838 123 K HN -0.203 nan 8.250 nan 0.000 0.481 124 S N 0.792 116.525 115.700 0.054 0.000 2.293 124 S HA 0.234 4.703 4.470 -0.001 0.000 0.154 124 S C -2.430 172.199 174.600 0.047 0.000 1.602 124 S CA -1.379 56.854 58.200 0.054 0.000 1.260 124 S CB 0.747 63.990 63.200 0.072 0.000 1.270 124 S HN -0.044 nan 8.310 nan 0.000 0.416 125 P HA 0.085 nan 4.420 nan 0.000 0.218 125 P C 1.626 178.946 177.300 0.034 0.000 1.152 125 P CA 0.902 64.022 63.100 0.033 0.000 0.826 125 P CB -0.121 31.595 31.700 0.026 0.000 0.790 126 G N 0.256 109.076 108.800 0.032 0.000 2.408 126 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.217 126 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.217 126 G C 1.566 176.488 174.900 0.037 0.000 1.150 126 G CA 0.459 45.577 45.100 0.031 0.000 0.776 126 G HN 0.229 nan 8.290 nan 0.000 0.542 127 L N 0.419 121.669 121.223 0.045 0.000 2.209 127 L HA 0.048 4.387 4.340 -0.001 0.000 0.207 127 L C 2.620 179.526 176.870 0.059 0.000 1.094 127 L CA 0.557 55.429 54.840 0.054 0.000 0.790 127 L CB -0.288 41.808 42.059 0.063 0.000 0.932 127 L HN 0.248 nan 8.230 nan 0.000 0.447 128 N N 0.908 119.642 118.700 0.057 0.000 2.120 128 N HA -0.194 4.545 4.740 -0.001 0.000 0.188 128 N C 1.841 177.381 175.510 0.049 0.000 1.024 128 N CA 1.456 54.540 53.050 0.056 0.000 0.852 128 N CB 0.190 38.708 38.487 0.050 0.000 1.003 128 N HN 0.310 nan 8.380 nan 0.000 0.424 129 A N 0.389 123.234 122.820 0.042 0.000 1.972 129 A HA 0.029 4.348 4.320 -0.001 0.000 0.219 129 A C 2.299 179.906 177.584 0.039 0.000 1.169 129 A CA 1.742 53.801 52.037 0.037 0.000 0.635 129 A CB -1.111 17.907 19.000 0.030 0.000 0.810 129 A HN 0.489 nan 8.150 nan 0.000 0.446 130 G N 0.001 108.826 108.800 0.042 0.000 2.404 130 G HA2 -0.077 3.882 3.960 -0.001 0.000 0.214 130 G HA3 -0.077 3.882 3.960 -0.001 0.000 0.214 130 G C 1.488 176.421 174.900 0.055 0.000 1.189 130 G CA 1.057 46.184 45.100 0.044 0.000 0.789 130 G HN 0.524 nan 8.290 nan 0.000 0.533 131 L N 1.966 123.227 121.223 0.064 0.000 1.963 131 L HA -0.182 4.157 4.340 -0.001 0.000 0.220 131 L C 2.985 179.899 176.870 0.073 0.000 1.076 131 L CA 3.255 58.142 54.840 0.077 0.000 0.772 131 L CB -0.809 41.301 42.059 0.084 0.000 0.892 131 L HN 0.325 nan 8.230 nan 0.000 0.435 132 S N -1.779 113.959 115.700 0.062 0.000 2.515 132 S HA -0.021 4.449 4.470 -0.001 0.000 0.231 132 S C 1.262 175.895 174.600 0.054 0.000 0.987 132 S CA 0.430 58.664 58.200 0.057 0.000 0.936 132 S CB -0.815 62.414 63.200 0.048 0.000 0.766 132 S HN 0.663 nan 8.310 nan 0.000 0.528 133 S N 0.578 116.309 115.700 0.052 0.000 2.383 133 S HA 0.773 5.242 4.470 -0.001 0.000 0.227 133 S C -0.170 174.461 174.600 0.051 0.000 1.261 133 S CA -0.400 57.829 58.200 0.048 0.000 1.262 133 S CB 0.222 63.445 63.200 0.038 0.000 0.992 133 S HN 0.631 nan 8.310 nan 0.000 0.491 134 A N 1.106 123.965 122.820 0.064 0.000 2.356 134 A HA 0.899 5.218 4.320 -0.001 0.000 0.323 134 A C -0.157 177.481 177.584 0.089 0.000 1.119 134 A CA -0.749 51.330 52.037 0.071 0.000 0.790 134 A CB 1.886 20.934 19.000 0.080 0.000 1.273 134 A HN 0.614 nan 8.150 nan 0.000 0.452 135 T N 0.265 114.875 114.554 0.092 0.000 2.991 135 T HA 0.456 4.805 4.350 -0.001 0.000 0.303 135 T C -1.285 173.497 174.700 0.137 0.000 1.015 135 T CA -0.301 61.868 62.100 0.114 0.000 1.007 135 T CB 0.468 69.384 68.868 0.080 0.000 1.034 135 T HN 0.760 nan 8.240 nan 0.000 0.446 136 Y N 4.303 124.636 120.300 0.055 0.000 2.544 136 Y HA 0.494 5.043 4.550 -0.001 0.000 0.330 136 Y C 0.491 176.418 175.900 0.045 0.000 1.136 136 Y CA 0.608 58.743 58.100 0.058 0.000 1.417 136 Y CB 0.475 38.976 38.460 0.069 0.000 1.229 136 Y HN 0.697 nan 8.280 nan 0.000 0.532 137 S N 3.629 119.018 115.700 -0.520 0.000 2.745 137 S HA 0.724 5.194 4.470 -0.001 0.000 0.292 137 S C 0.375 174.645 174.600 -0.549 0.000 1.127 137 S CA -0.174 57.790 58.200 -0.392 0.000 1.007 137 S CB 0.925 63.990 63.200 -0.226 0.000 1.165 137 S HN 1.386 nan 8.310 nan 0.000 0.544 138 G N 1.926 110.575 108.800 -0.252 0.000 2.582 138 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.288 138 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.288 138 G C -2.687 172.158 174.900 -0.092 0.000 1.247 138 G CA -0.187 44.815 45.100 -0.164 0.000 0.972 138 G HN 0.647 nan 8.290 nan 0.000 0.557 139 P HA 0.614 nan 4.420 nan 0.000 0.279 139 P C -0.032 177.367 177.300 0.165 0.000 1.252 139 P CA 0.241 63.371 63.100 0.051 0.000 0.811 139 P CB 0.819 32.538 31.700 0.031 0.000 1.035 140 A N 3.327 126.225 122.820 0.130 0.000 2.520 140 A HA 0.306 4.626 4.320 -0.001 0.000 0.245 140 A C -1.802 175.831 177.584 0.081 0.000 1.072 140 A CA -0.862 51.251 52.037 0.127 0.000 0.761 140 A CB -1.342 17.687 19.000 0.050 0.000 1.004 140 A HN 0.450 nan 8.150 nan 0.000 0.499 141 P HA 0.088 nan 4.420 nan 0.000 0.264 141 P C -0.008 177.231 177.300 -0.100 0.000 1.193 141 P CA 0.273 63.373 63.100 0.000 0.000 0.763 141 P CB 0.636 32.296 31.700 -0.067 0.000 0.810 142 R N 1.445 121.819 120.500 -0.210 0.000 2.344 142 R HA 0.157 4.496 4.340 -0.001 0.000 0.209 142 R C -0.028 176.012 176.300 -0.432 0.000 0.886 142 R CA 0.354 56.203 56.100 -0.418 0.000 1.040 142 R CB 0.273 30.186 30.300 -0.645 0.000 1.114 142 R HN 0.467 nan 8.270 nan 0.000 0.547 143 Y N -0.406 119.845 120.300 -0.083 0.000 2.409 143 Y HA 0.450 4.999 4.550 -0.001 0.000 0.343 143 Y C -0.344 175.457 175.900 -0.164 0.000 0.973 143 Y CA -1.411 56.625 58.100 -0.106 0.000 1.064 143 Y CB 1.992 40.383 38.460 -0.115 0.000 1.207 143 Y HN -0.353 nan 8.280 nan 0.000 0.452 144 V N 5.467 125.390 119.914 0.014 0.000 2.604 144 V HA 0.662 4.781 4.120 -0.001 0.000 0.305 144 V C -1.200 174.779 176.094 -0.193 0.000 1.043 144 V CA -0.763 61.430 62.300 -0.178 0.000 0.888 144 V CB 1.257 32.913 31.823 -0.278 0.000 0.995 144 V HN 0.595 nan 8.190 nan 0.000 0.429 145 I N 6.504 126.885 120.570 -0.316 0.000 2.509 145 I HA 0.570 4.739 4.170 -0.001 0.000 0.293 145 I C -0.541 175.477 176.117 -0.165 0.000 1.020 145 I CA -0.826 60.331 61.300 -0.238 0.000 1.088 145 I CB 1.527 39.295 38.000 -0.387 0.000 1.267 145 I HN 0.291 nan 8.210 nan 0.000 0.430 146 V N 7.125 126.926 119.914 -0.188 0.000 2.482 146 V HA 0.484 4.604 4.120 -0.001 0.000 0.295 146 V C -0.325 175.624 176.094 -0.242 0.000 1.026 146 V CA -0.291 61.849 62.300 -0.267 0.000 0.856 146 V CB 2.403 33.951 31.823 -0.458 0.000 1.001 146 V HN 0.523 nan 8.190 nan 0.000 0.424 147 I N 8.067 128.540 120.570 -0.162 0.000 2.439 147 I HA 0.410 4.579 4.170 -0.001 0.000 0.283 147 I C -2.478 173.565 176.117 -0.123 0.000 1.023 147 I CA -1.963 59.257 61.300 -0.134 0.000 1.100 147 I CB 2.542 40.487 38.000 -0.090 0.000 1.238 147 I HN 0.412 nan 8.210 nan 0.000 0.445 148 P HA 0.183 nan 4.420 nan 0.000 0.271 148 P C -0.802 176.510 177.300 0.019 0.000 1.216 148 P CA -0.208 62.856 63.100 -0.060 0.000 0.776 148 P CB 1.116 32.777 31.700 -0.066 0.000 0.881 149 V N 3.548 123.533 119.914 0.118 0.000 2.482 149 V HA 0.335 4.454 4.120 -0.001 0.000 0.295 149 V C 0.034 176.254 176.094 0.209 0.000 1.026 149 V CA -0.545 61.890 62.300 0.225 0.000 0.856 149 V CB 1.617 33.667 31.823 0.377 0.000 1.001 149 V HN 0.445 nan 8.190 nan 0.000 0.424 150 K N 4.457 124.963 120.400 0.176 0.000 2.206 150 K HA 0.624 4.943 4.320 -0.001 0.000 0.264 150 K C -0.534 176.207 176.600 0.235 0.000 0.967 150 K CA -0.678 55.699 56.287 0.150 0.000 0.844 150 K CB 1.405 33.969 32.500 0.107 0.000 1.099 150 K HN 0.581 nan 8.250 nan 0.000 0.441 151 K N 2.109 122.639 120.400 0.217 0.000 2.123 151 K HA 0.187 4.506 4.320 -0.001 0.000 0.248 151 K C -0.185 176.569 176.600 0.256 0.000 0.969 151 K CA -1.033 55.311 56.287 0.095 0.000 0.882 151 K CB 0.930 33.182 32.500 -0.413 0.000 1.080 151 K HN 0.724 nan 8.250 nan 0.000 0.441 152 N N 0.290 119.135 118.700 0.242 0.000 2.408 152 N HA 0.117 4.856 4.740 -0.001 0.000 0.260 152 N C 0.628 176.385 175.510 0.413 0.000 1.242 152 N CA -0.028 53.205 53.050 0.305 0.000 0.959 152 N CB 0.567 39.199 38.487 0.241 0.000 1.201 152 N HN 0.525 nan 8.380 nan 0.000 0.511 153 A N 0.171 123.207 122.820 0.360 0.000 1.917 153 A HA -0.230 4.089 4.320 -0.001 0.000 0.219 153 A C 1.867 179.621 177.584 0.284 0.000 1.182 153 A CA 1.490 53.736 52.037 0.349 0.000 0.633 153 A CB -0.849 18.281 19.000 0.216 0.000 0.819 153 A HN 0.798 nan 8.150 nan 0.000 0.448 154 E N -1.014 119.338 120.200 0.253 0.000 2.070 154 E HA -0.233 4.116 4.350 -0.001 0.000 0.197 154 E C 1.849 178.498 176.600 0.082 0.000 1.004 154 E CA 1.310 57.841 56.400 0.218 0.000 0.805 154 E CB -0.447 29.449 29.700 0.327 0.000 0.744 154 E HN 0.921 nan 8.360 nan 0.000 0.451 155 W N 0.667 121.876 121.300 -0.153 0.000 2.317 155 W HA -0.242 4.418 4.660 -0.001 0.000 0.318 155 W C 1.552 177.802 176.519 -0.449 0.000 1.227 155 W CA 1.410 58.358 57.345 -0.663 0.000 1.269 155 W CB -0.961 28.031 29.460 -0.781 0.000 1.155 155 W HN 0.128 nan 8.180 nan 0.000 0.484 156 W N 0.769 122.096 121.300 0.045 0.000 2.468 156 W HA -0.145 4.514 4.660 -0.001 0.000 0.262 156 W C 1.897 178.345 176.519 -0.118 0.000 1.241 156 W CA 1.079 58.419 57.345 -0.008 0.000 1.232 156 W CB -0.876 28.669 29.460 0.142 0.000 1.124 156 W HN -0.057 nan 8.180 nan 0.000 0.597 157 N N -0.338 118.395 118.700 0.054 0.000 2.422 157 N HA 0.050 4.789 4.740 -0.001 0.000 0.181 157 N C 0.421 175.865 175.510 -0.111 0.000 1.080 157 N CA 0.412 53.463 53.050 0.002 0.000 0.893 157 N CB -0.117 38.396 38.487 0.044 0.000 0.973 157 N HN -0.032 nan 8.380 nan 0.000 0.456 158 M N 0.652 120.086 119.600 -0.278 0.000 2.238 158 M HA 0.113 4.592 4.480 -0.001 0.000 0.347 158 M C 0.709 176.847 176.300 -0.270 0.000 1.173 158 M CA -0.371 54.736 55.300 -0.322 0.000 1.147 158 M CB 0.711 32.980 32.600 -0.551 0.000 1.547 158 M HN 0.053 nan 8.290 nan 0.000 0.455 159 S N 2.091 117.682 115.700 -0.181 0.000 2.566 159 S HA 0.095 4.564 4.470 -0.001 0.000 0.280 159 S C -2.025 172.493 174.600 -0.137 0.000 1.343 159 S CA -0.978 57.151 58.200 -0.119 0.000 1.036 159 S CB 0.088 63.239 63.200 -0.083 0.000 0.866 159 S HN 0.483 nan 8.310 nan 0.000 0.526 160 P HA -0.085 nan 4.420 nan 0.000 0.218 160 P C 1.063 178.363 177.300 -0.000 0.000 1.148 160 P CA 1.228 64.336 63.100 0.013 0.000 0.822 160 P CB -0.003 31.721 31.700 0.040 0.000 0.784 161 E N -0.267 119.913 120.200 -0.032 0.000 2.110 161 E HA -0.175 4.175 4.350 -0.001 0.000 0.193 161 E C 1.870 178.423 176.600 -0.078 0.000 0.988 161 E CA 1.209 57.588 56.400 -0.034 0.000 0.804 161 E CB -0.671 29.010 29.700 -0.032 0.000 0.745 161 E HN 0.453 nan 8.360 nan 0.000 0.458 162 E N 0.035 120.152 120.200 -0.138 0.000 2.112 162 E HA -0.023 4.326 4.350 -0.001 0.000 0.190 162 E C 2.106 178.522 176.600 -0.308 0.000 0.979 162 E CA 0.464 56.745 56.400 -0.198 0.000 0.814 162 E CB -0.028 29.535 29.700 -0.228 0.000 0.762 162 E HN 0.129 nan 8.360 nan 0.000 0.460 163 R N 0.530 120.785 120.500 -0.408 0.000 2.092 163 R HA -0.089 4.251 4.340 -0.001 0.000 0.231 163 R C 2.485 178.515 176.300 -0.450 0.000 1.119 163 R CA 0.692 56.420 56.100 -0.620 0.000 0.970 163 R CB -0.329 29.576 30.300 -0.659 0.000 0.864 163 R HN 0.117 nan 8.270 nan 0.000 0.440 164 L N 1.810 122.925 121.223 -0.180 0.000 2.046 164 L HA -0.171 4.169 4.340 -0.001 0.000 0.208 164 L C 2.270 179.090 176.870 -0.084 0.000 1.077 164 L CA 1.866 56.669 54.840 -0.062 0.000 0.747 164 L CB -0.441 41.692 42.059 0.123 0.000 0.896 164 L HN -0.014 nan 8.230 nan 0.000 0.432 165 K N -0.708 119.646 120.400 -0.077 0.000 2.009 165 K HA -0.231 4.089 4.320 -0.001 0.000 0.210 165 K C 1.974 178.550 176.600 -0.040 0.000 1.049 165 K CA 1.770 58.029 56.287 -0.045 0.000 0.929 165 K CB -0.150 32.324 32.500 -0.043 0.000 0.714 165 K HN 0.322 nan 8.250 nan 0.000 0.440 166 E N 0.394 120.555 120.200 -0.064 0.000 2.097 166 E HA -0.204 4.145 4.350 -0.001 0.000 0.196 166 E C 1.975 178.585 176.600 0.015 0.000 1.000 166 E CA 1.261 57.668 56.400 0.013 0.000 0.804 166 E CB -0.195 29.565 29.700 0.100 0.000 0.740 166 E HN 0.390 nan 8.360 nan 0.000 0.454 167 M N 0.415 119.958 119.600 -0.095 0.000 2.254 167 M HA -0.046 4.434 4.480 -0.001 0.000 0.265 167 M C 1.876 178.190 176.300 0.024 0.000 1.066 167 M CA 1.031 56.258 55.300 -0.122 0.000 1.123 167 M CB -0.789 31.560 32.600 -0.418 0.000 1.388 167 M HN 0.121 nan 8.290 nan 0.000 0.425 168 E N -0.279 119.934 120.200 0.021 0.000 2.118 168 E HA -0.148 4.202 4.350 -0.001 0.000 0.195 168 E C 2.080 178.720 176.600 0.066 0.000 0.992 168 E CA 1.240 57.673 56.400 0.054 0.000 0.804 168 E CB -0.047 29.675 29.700 0.037 0.000 0.741 168 E HN 0.256 nan 8.360 nan 0.000 0.458 169 V N 0.514 120.464 119.914 0.060 0.000 2.453 169 V HA -0.238 3.882 4.120 -0.001 0.000 0.247 169 V C 2.163 178.309 176.094 0.085 0.000 1.048 169 V CA 2.051 64.387 62.300 0.060 0.000 1.049 169 V CB -0.562 31.289 31.823 0.047 0.000 0.672 169 V HN 0.332 nan 8.190 nan 0.000 0.457 170 H N 0.664 119.736 119.070 0.004 0.000 2.319 170 H HA -0.177 4.379 4.556 -0.001 0.000 0.299 170 H C 2.323 177.670 175.328 0.031 0.000 1.092 170 H CA 2.441 58.495 56.048 0.010 0.000 1.302 170 H CB -0.062 29.693 29.762 -0.012 0.000 1.373 170 H HN 0.370 nan 8.280 nan 0.000 0.497 171 T N -0.946 113.723 114.554 0.190 0.000 2.896 171 T HA -0.104 4.245 4.350 -0.001 0.000 0.263 171 T C 1.970 176.716 174.700 0.076 0.000 1.050 171 T CA 1.340 63.529 62.100 0.147 0.000 1.140 171 T CB -0.394 68.572 68.868 0.165 0.000 0.877 171 T HN 0.404 nan 8.240 nan 0.000 0.457 172 T N 2.742 117.332 114.554 0.060 0.000 2.580 172 T HA -0.091 4.258 4.350 -0.001 0.000 0.265 172 T C -0.398 174.325 174.700 0.039 0.000 1.063 172 T CA 1.595 63.722 62.100 0.044 0.000 1.170 172 T CB -1.120 67.768 68.868 0.034 0.000 0.863 172 T HN 0.391 nan 8.240 nan 0.000 0.418 173 P HA -0.054 nan 4.420 nan 0.000 0.220 173 P C 1.425 178.798 177.300 0.121 0.000 1.148 173 P CA 1.399 64.532 63.100 0.055 0.000 0.803 173 P CB -0.430 31.292 31.700 0.036 0.000 0.782 174 T N -3.331 111.269 114.554 0.076 0.000 3.088 174 T HA 0.105 4.455 4.350 -0.001 0.000 0.259 174 T C 1.968 176.768 174.700 0.166 0.000 1.122 174 T CA 0.034 62.209 62.100 0.126 0.000 1.095 174 T CB -0.910 67.937 68.868 -0.035 0.000 0.930 174 T HN -0.001 nan 8.240 nan 0.000 0.508 175 L N 0.733 122.021 121.223 0.108 0.000 2.083 175 L HA -0.006 4.333 4.340 -0.001 0.000 0.209 175 L C 3.126 180.038 176.870 0.069 0.000 1.083 175 L CA 1.413 56.308 54.840 0.091 0.000 0.752 175 L CB -0.632 41.465 42.059 0.063 0.000 0.899 175 L HN 0.416 nan 8.230 nan 0.000 0.433 176 A N -1.407 121.420 122.820 0.013 0.000 2.119 176 A HA -0.165 4.154 4.320 -0.001 0.000 0.217 176 A C 1.617 179.116 177.584 -0.142 0.000 1.153 176 A CA 0.838 52.815 52.037 -0.099 0.000 0.692 176 A CB -0.530 18.347 19.000 -0.205 0.000 0.799 176 A HN 0.441 nan 8.150 nan 0.000 0.458 177 Y N -0.463 119.851 120.300 0.022 0.000 2.490 177 Y HA 0.216 4.766 4.550 -0.001 0.000 0.281 177 Y C 1.669 177.623 175.900 0.091 0.000 1.174 177 Y CA 0.015 58.138 58.100 0.039 0.000 1.295 177 Y CB -0.215 38.252 38.460 0.011 0.000 1.062 177 Y HN 0.193 nan 8.280 nan 0.000 0.522 178 L N -0.446 120.904 121.223 0.212 0.000 2.275 178 L HA -0.163 4.177 4.340 -0.001 0.000 0.215 178 L C 2.254 179.260 176.870 0.227 0.000 1.119 178 L CA 0.856 55.827 54.840 0.217 0.000 0.790 178 L CB -0.447 41.713 42.059 0.169 0.000 0.919 178 L HN 0.267 nan 8.230 nan 0.000 0.443 179 V N -3.683 116.310 119.914 0.131 0.000 2.913 179 V HA -0.104 4.016 4.120 -0.001 0.000 0.260 179 V C 1.658 177.738 176.094 -0.024 0.000 1.098 179 V CA 1.632 63.953 62.300 0.035 0.000 1.121 179 V CB -0.524 31.279 31.823 -0.033 0.000 0.714 179 V HN 0.451 nan 8.190 nan 0.000 0.487 180 N N -0.216 118.583 118.700 0.165 0.000 2.397 180 N HA 0.258 4.998 4.740 -0.001 0.000 0.190 180 N C 0.112 175.894 175.510 0.454 0.000 1.099 180 N CA 0.627 53.808 53.050 0.218 0.000 0.876 180 N CB 1.653 40.283 38.487 0.238 0.000 1.143 180 N HN 0.473 nan 8.380 nan 0.000 0.468 181 V N 1.239 121.417 119.914 0.440 0.000 2.709 181 V HA 0.406 4.525 4.120 -0.001 0.000 0.308 181 V C -0.435 175.837 176.094 0.297 0.000 1.062 181 V CA -0.939 61.573 62.300 0.353 0.000 0.901 181 V CB 2.717 34.740 31.823 0.333 0.000 1.003 181 V HN -0.119 nan 8.190 nan 0.000 0.425 182 K N 3.523 124.015 120.400 0.154 0.000 2.164 182 K HA 0.775 5.094 4.320 -0.001 0.000 0.258 182 K C -0.566 176.142 176.600 0.180 0.000 0.951 182 K CA -0.816 55.532 56.287 0.101 0.000 0.844 182 K CB 2.159 34.617 32.500 -0.069 0.000 1.099 182 K HN 0.821 nan 8.250 nan 0.000 0.435 183 R N 1.078 121.686 120.500 0.179 0.000 2.750 183 R HA 0.563 4.903 4.340 -0.001 0.000 0.281 183 R C -1.191 175.159 176.300 0.083 0.000 0.972 183 R CA -1.187 54.984 56.100 0.118 0.000 0.912 183 R CB 1.846 32.285 30.300 0.231 0.000 1.187 183 R HN 0.375 nan 8.270 nan 0.000 0.464 184 K N 1.988 122.402 120.400 0.023 0.000 2.501 184 K HA 0.408 4.728 4.320 -0.001 0.000 0.252 184 K C -1.920 174.670 176.600 -0.017 0.000 0.934 184 K CA -0.928 55.390 56.287 0.052 0.000 0.797 184 K CB 2.032 34.633 32.500 0.168 0.000 1.270 184 K HN 0.533 nan 8.250 nan 0.000 0.431 185 L N 4.792 125.952 121.223 -0.104 0.000 2.319 185 L HA 0.490 4.829 4.340 -0.001 0.000 0.281 185 L C -1.820 174.926 176.870 -0.207 0.000 1.005 185 L CA -0.180 54.593 54.840 -0.113 0.000 0.828 185 L CB 0.718 42.699 42.059 -0.131 0.000 1.227 185 L HN 0.608 nan 8.230 nan 0.000 0.415 186 Y N 2.977 123.266 120.300 -0.018 0.000 2.420 186 Y HA 0.531 5.081 4.550 -0.001 0.000 0.334 186 Y C -0.339 175.570 175.900 0.015 0.000 1.094 186 Y CA -0.507 57.640 58.100 0.080 0.000 1.126 186 Y CB 1.411 39.962 38.460 0.153 0.000 1.217 186 Y HN 0.554 nan 8.280 nan 0.000 0.462 187 H N -0.290 118.954 119.070 0.291 0.000 2.459 187 H HA 0.413 4.969 4.556 -0.001 0.000 0.332 187 H C -0.141 175.283 175.328 0.161 0.000 1.094 187 H CA -0.493 55.718 56.048 0.271 0.000 1.224 187 H CB 1.723 31.614 29.762 0.214 0.000 1.449 187 H HN 0.629 nan 8.280 nan 0.000 0.484 188 S N 0.612 116.413 115.700 0.169 0.000 2.649 188 S HA 0.037 4.506 4.470 -0.001 0.000 0.246 188 S C 0.166 174.775 174.600 0.015 0.000 1.057 188 S CA -0.308 57.947 58.200 0.091 0.000 1.051 188 S CB 0.530 63.762 63.200 0.054 0.000 1.018 188 S HN 0.638 nan 8.310 nan 0.000 0.569 189 T N 2.478 117.004 114.554 -0.047 0.000 2.822 189 T HA 0.371 4.721 4.350 -0.001 0.000 0.288 189 T C 1.405 176.060 174.700 -0.075 0.000 0.991 189 T CA 1.134 63.163 62.100 -0.119 0.000 1.176 189 T CB 0.239 68.957 68.868 -0.251 0.000 0.951 189 T HN 0.596 nan 8.240 nan 0.000 0.526 190 G N 2.312 111.073 108.800 -0.064 0.000 2.225 190 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.254 190 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.254 190 G C 0.704 175.605 174.900 0.002 0.000 0.988 190 G CA 0.328 45.405 45.100 -0.038 0.000 0.625 190 G HN 0.648 nan 8.290 nan 0.000 0.527 191 L N -0.904 120.332 121.223 0.022 0.000 2.388 191 L HA 0.481 4.821 4.340 -0.001 0.000 0.209 191 L C 0.975 177.873 176.870 0.047 0.000 1.061 191 L CA 0.839 55.713 54.840 0.058 0.000 0.834 191 L CB 0.351 42.476 42.059 0.111 0.000 1.029 191 L HN 0.240 nan 8.230 nan 0.000 0.473 192 D N -2.037 118.381 120.400 0.031 0.000 2.677 192 D HA 0.143 4.783 4.640 -0.001 0.000 0.298 192 D C -1.208 175.093 176.300 0.002 0.000 1.250 192 D CA -0.612 53.401 54.000 0.021 0.000 0.888 192 D CB 1.567 42.387 40.800 0.034 0.000 1.397 192 D HN -0.126 nan 8.370 nan 0.000 0.461 193 D N 1.037 121.437 120.400 0.000 0.000 2.688 193 D HA 0.229 4.869 4.640 -0.001 0.000 0.228 193 D C -0.526 175.771 176.300 -0.004 0.000 1.116 193 D CA 0.677 54.676 54.000 -0.003 0.000 1.023 193 D CB 0.216 41.017 40.800 0.001 0.000 1.100 193 D HN 0.145 nan 8.370 nan 0.000 0.487 194 T N -0.515 114.027 114.554 -0.019 0.000 2.886 194 T HA 0.017 4.366 4.350 -0.001 0.000 0.341 194 T C -0.485 174.148 174.700 -0.112 0.000 1.839 194 T CA -0.590 61.489 62.100 -0.035 0.000 1.052 194 T CB 1.460 70.314 68.868 -0.023 0.000 1.715 194 T HN -0.135 nan 8.240 nan 0.000 0.504 195 D N 0.489 120.746 120.400 -0.238 0.000 2.277 195 D HA 0.290 4.929 4.640 -0.001 0.000 0.209 195 D C 0.126 175.870 176.300 -0.927 0.000 0.970 195 D CA 1.123 54.764 54.000 -0.599 0.000 0.874 195 D CB 0.290 40.686 40.800 -0.672 0.000 0.982 195 D HN 0.395 nan 8.370 nan 0.000 0.504 196 F N -0.356 119.657 119.950 0.106 0.000 2.626 196 F HA 0.504 5.031 4.527 -0.001 0.000 0.311 196 F C -0.399 175.395 175.800 -0.009 0.000 1.088 196 F CA -1.121 56.895 58.000 0.028 0.000 0.949 196 F CB 1.643 40.634 39.000 -0.014 0.000 1.322 196 F HN -0.404 nan 8.300 nan 0.000 0.461 197 I N 1.462 122.131 120.570 0.164 0.000 2.418 197 I HA 0.420 4.590 4.170 -0.001 0.000 0.287 197 I C -0.541 175.565 176.117 -0.018 0.000 1.008 197 I CA -0.548 60.729 61.300 -0.039 0.000 1.104 197 I CB 2.144 40.025 38.000 -0.199 0.000 1.264 197 I HN 0.714 nan 8.210 nan 0.000 0.438 198 T N 2.552 117.048 114.554 -0.097 0.000 2.859 198 T HA 0.520 4.869 4.350 -0.001 0.000 0.281 198 T C -0.989 173.493 174.700 -0.363 0.000 1.005 198 T CA -0.664 61.329 62.100 -0.178 0.000 1.025 198 T CB 1.679 70.510 68.868 -0.061 0.000 0.977 198 T HN 0.408 nan 8.240 nan 0.000 0.458 199 Y N 2.782 122.648 120.300 -0.723 0.000 2.326 199 Y HA 0.625 5.174 4.550 -0.001 0.000 0.329 199 Y C -2.110 173.340 175.900 -0.749 0.000 0.973 199 Y CA -1.882 55.912 58.100 -0.511 0.000 1.162 199 Y CB 1.032 39.469 38.460 -0.038 0.000 1.147 199 Y HN 0.712 nan 8.280 nan 0.000 0.456 200 F N 3.585 123.144 119.950 -0.653 0.000 2.540 200 F HA 0.540 5.067 4.527 -0.001 0.000 0.317 200 F C -0.391 175.018 175.800 -0.651 0.000 1.104 200 F CA -0.945 56.757 58.000 -0.497 0.000 0.913 200 F CB 1.988 40.819 39.000 -0.282 0.000 1.170 200 F HN 0.364 nan 8.300 nan 0.000 0.450 201 E N 0.979 121.044 120.200 -0.225 0.000 2.199 201 E HA 0.658 5.008 4.350 -0.001 0.000 0.269 201 E C -0.830 175.730 176.600 -0.068 0.000 0.899 201 E CA -0.769 55.522 56.400 -0.182 0.000 0.772 201 E CB 2.640 32.260 29.700 -0.133 0.000 1.155 201 E HN 0.598 nan 8.360 nan 0.000 0.408 202 T N 0.808 115.341 114.554 -0.035 0.000 2.802 202 T HA 0.142 4.491 4.350 -0.001 0.000 0.311 202 T C -0.883 173.906 174.700 0.149 0.000 1.405 202 T CA -0.428 61.730 62.100 0.097 0.000 1.016 202 T CB 1.679 70.606 68.868 0.099 0.000 1.352 202 T HN 0.479 nan 8.240 nan 0.000 0.498 203 D N 0.039 120.562 120.400 0.206 0.000 2.454 203 D HA 0.209 4.848 4.640 -0.001 0.000 0.219 203 D C -0.260 176.181 176.300 0.236 0.000 1.081 203 D CA -0.030 54.087 54.000 0.193 0.000 0.867 203 D CB 0.471 41.342 40.800 0.119 0.000 1.054 203 D HN 0.353 nan 8.370 nan 0.000 0.500 204 D N 0.666 121.180 120.400 0.191 0.000 2.456 204 D HA 0.125 4.764 4.640 -0.001 0.000 0.219 204 D C 1.250 177.635 176.300 0.142 0.000 1.126 204 D CA -0.107 53.986 54.000 0.156 0.000 0.890 204 D CB 0.626 41.506 40.800 0.134 0.000 1.025 204 D HN 0.150 nan 8.370 nan 0.000 0.511 205 L N 1.928 123.204 121.223 0.090 0.000 2.141 205 L HA -0.145 4.194 4.340 -0.001 0.000 0.209 205 L C 2.158 179.059 176.870 0.052 0.000 1.094 205 L CA 0.917 55.766 54.840 0.015 0.000 0.763 205 L CB -0.304 41.655 42.059 -0.168 0.000 0.908 205 L HN 0.359 nan 8.230 nan 0.000 0.437 206 T N 0.090 114.668 114.554 0.041 0.000 2.622 206 T HA -0.254 4.096 4.350 -0.001 0.000 0.266 206 T C 2.037 176.765 174.700 0.047 0.000 1.047 206 T CA 1.568 63.688 62.100 0.033 0.000 1.159 206 T CB -0.351 68.538 68.868 0.036 0.000 0.863 206 T HN 0.469 nan 8.240 nan 0.000 0.422 207 A N 0.911 123.791 122.820 0.100 0.000 1.917 207 A HA -0.117 4.202 4.320 -0.001 0.000 0.219 207 A C 2.044 179.619 177.584 -0.016 0.000 1.182 207 A CA 1.697 53.826 52.037 0.153 0.000 0.633 207 A CB -1.079 18.076 19.000 0.259 0.000 0.819 207 A HN 0.473 nan 8.150 nan 0.000 0.448 208 F N 1.278 121.149 119.950 -0.132 0.000 2.102 208 F HA -0.202 4.325 4.527 -0.001 0.000 0.298 208 F C 2.201 177.816 175.800 -0.307 0.000 1.105 208 F CA 1.884 59.727 58.000 -0.262 0.000 1.239 208 F CB -0.409 38.456 39.000 -0.225 0.000 0.991 208 F HN 0.412 nan 8.300 nan 0.000 0.474 209 N N 0.384 118.987 118.700 -0.163 0.000 2.018 209 N HA -0.276 4.463 4.740 -0.001 0.000 0.196 209 N C 1.648 176.990 175.510 -0.280 0.000 1.043 209 N CA 1.730 54.648 53.050 -0.219 0.000 0.856 209 N CB -0.443 37.988 38.487 -0.093 0.000 1.042 209 N HN 0.297 nan 8.380 nan 0.000 0.423 210 N N 1.196 119.775 118.700 -0.203 0.000 2.192 210 N HA -0.176 4.563 4.740 -0.001 0.000 0.188 210 N C 1.787 177.078 175.510 -0.364 0.000 1.013 210 N CA 0.652 53.604 53.050 -0.164 0.000 0.863 210 N CB -0.411 38.094 38.487 0.031 0.000 0.990 210 N HN 0.357 nan 8.380 nan 0.000 0.430 211 L N 0.438 121.203 121.223 -0.764 0.000 2.044 211 L HA 0.030 4.370 4.340 -0.001 0.000 0.205 211 L C 2.083 178.574 176.870 -0.632 0.000 1.075 211 L CA 1.393 55.631 54.840 -1.003 0.000 0.747 211 L CB -0.431 40.852 42.059 -1.294 0.000 0.903 211 L HN 0.006 nan 8.230 nan 0.000 0.435 212 M N -0.846 118.356 119.600 -0.663 0.000 2.229 212 M HA -0.133 4.346 4.480 -0.001 0.000 0.264 212 M C 2.300 178.524 176.300 -0.127 0.000 1.063 212 M CA 1.503 56.537 55.300 -0.443 0.000 1.114 212 M CB -0.899 31.351 32.600 -0.584 0.000 1.387 212 M HN 0.340 nan 8.290 nan 0.000 0.420 213 L N -1.111 120.013 121.223 -0.166 0.000 2.201 213 L HA -0.164 4.175 4.340 -0.001 0.000 0.212 213 L C 2.468 179.307 176.870 -0.052 0.000 1.105 213 L CA 0.709 55.509 54.840 -0.066 0.000 0.775 213 L CB -0.478 41.536 42.059 -0.075 0.000 0.913 213 L HN 0.232 nan 8.230 nan 0.000 0.440 214 S N -0.403 115.238 115.700 -0.099 0.000 2.387 214 S HA -0.071 4.399 4.470 -0.001 0.000 0.226 214 S C 1.746 176.314 174.600 -0.054 0.000 1.026 214 S CA 0.846 59.008 58.200 -0.062 0.000 0.972 214 S CB 0.025 63.187 63.200 -0.063 0.000 0.814 214 S HN 0.163 nan 8.310 nan 0.000 0.477 215 L N 1.003 122.193 121.223 -0.055 0.000 2.307 215 L HA 0.334 4.673 4.340 -0.001 0.000 0.211 215 L C 2.333 179.220 176.870 0.028 0.000 1.099 215 L CA 0.872 55.708 54.840 -0.008 0.000 0.816 215 L CB -1.170 40.902 42.059 0.022 0.000 0.952 215 L HN 0.247 nan 8.230 nan 0.000 0.455 216 A N -1.227 121.633 122.820 0.066 0.000 2.015 216 A HA -0.178 4.142 4.320 -0.001 0.000 0.219 216 A C 1.888 179.406 177.584 -0.110 0.000 1.163 216 A CA 1.012 52.995 52.037 -0.089 0.000 0.646 216 A CB -0.360 18.682 19.000 0.070 0.000 0.806 216 A HN 0.542 nan 8.150 nan 0.000 0.448 217 Q N -0.075 119.691 119.800 -0.057 0.000 2.247 217 Q HA 0.223 4.562 4.340 -0.001 0.000 0.205 217 Q C -0.008 175.962 176.000 -0.050 0.000 0.896 217 Q CA -0.012 55.759 55.803 -0.054 0.000 0.950 217 Q CB 0.148 28.866 28.738 -0.033 0.000 1.054 217 Q HN 0.638 nan 8.270 nan 0.000 0.482 218 V N -3.715 116.166 119.914 -0.056 0.000 3.103 218 V HA 0.318 4.438 4.120 -0.001 0.000 0.318 218 V C 1.023 177.089 176.094 -0.046 0.000 1.114 218 V CA -1.029 61.251 62.300 -0.034 0.000 1.020 218 V CB 1.904 33.724 31.823 -0.005 0.000 1.085 218 V HN -0.043 nan 8.190 nan 0.000 0.446 219 K N 0.111 120.509 120.400 -0.003 0.000 2.103 219 K HA -0.220 4.099 4.320 -0.001 0.000 0.207 219 K C 1.924 178.577 176.600 0.088 0.000 1.048 219 K CA 2.210 58.513 56.287 0.027 0.000 0.930 219 K CB -0.095 32.459 32.500 0.091 0.000 0.716 219 K HN 0.959 nan 8.250 nan 0.000 0.444 220 E N 0.926 121.189 120.200 0.104 0.000 2.130 220 E HA -0.282 4.067 4.350 -0.001 0.000 0.196 220 E C 1.772 178.239 176.600 -0.222 0.000 0.998 220 E CA 1.360 57.803 56.400 0.071 0.000 0.806 220 E CB -0.275 29.393 29.700 -0.053 0.000 0.738 220 E HN 0.432 nan 8.360 nan 0.000 0.459 221 N N 0.331 118.855 118.700 -0.293 0.000 2.258 221 N HA -0.196 4.543 4.740 -0.001 0.000 0.187 221 N C 1.615 176.834 175.510 -0.485 0.000 1.012 221 N CA 0.953 53.716 53.050 -0.477 0.000 0.870 221 N CB 0.013 38.262 38.487 -0.397 0.000 0.977 221 N HN 0.150 nan 8.380 nan 0.000 0.434 222 K N -0.535 119.615 120.400 -0.417 0.000 2.280 222 K HA -0.118 4.202 4.320 -0.001 0.000 0.202 222 K C 0.868 177.071 176.600 -0.661 0.000 1.047 222 K CA 1.029 56.985 56.287 -0.552 0.000 0.942 222 K CB -0.029 32.056 32.500 -0.691 0.000 0.739 222 K HN 0.257 nan 8.250 nan 0.000 0.457 223 F N -0.332 119.426 119.950 -0.319 0.000 2.727 223 F HA 0.069 4.595 4.527 -0.001 0.000 0.302 223 F C 0.607 176.251 175.800 -0.260 0.000 1.097 223 F CA -0.290 57.569 58.000 -0.235 0.000 1.330 223 F CB 0.072 38.983 39.000 -0.148 0.000 1.084 223 F HN -0.060 nan 8.300 nan 0.000 0.578 224 H N 0.952 119.962 119.070 -0.099 0.000 2.848 224 H HA 0.138 4.694 4.556 -0.001 0.000 0.317 224 H C 1.266 176.579 175.328 -0.026 0.000 1.046 224 H CA 0.196 56.188 56.048 -0.094 0.000 1.470 224 H CB 1.635 31.250 29.762 -0.245 0.000 1.483 224 H HN 0.097 nan 8.280 nan 0.000 0.548 225 V N 1.424 121.440 119.914 0.170 0.000 3.661 225 V HA 0.274 4.393 4.120 -0.001 0.000 0.271 225 V C 0.823 176.993 176.094 0.126 0.000 1.315 225 V CA 0.145 62.519 62.300 0.122 0.000 1.072 225 V CB 0.035 31.925 31.823 0.111 0.000 0.830 225 V HN 0.511 nan 8.190 nan 0.000 0.443 226 R N -0.707 119.890 120.500 0.161 0.000 2.515 226 R HA 0.413 4.753 4.340 -0.001 0.000 0.291 226 R C -2.086 174.330 176.300 0.193 0.000 1.046 226 R CA -0.537 55.648 56.100 0.142 0.000 0.914 226 R CB 1.636 31.996 30.300 0.099 0.000 1.191 226 R HN 0.263 nan 8.270 nan 0.000 0.435 227 W N 5.838 127.084 121.300 -0.089 0.000 1.402 227 W HA 0.489 5.148 4.660 -0.001 0.000 0.300 227 W C -0.138 176.311 176.519 -0.117 0.000 0.853 227 W CA 0.450 57.680 57.345 -0.192 0.000 2.057 227 W CB 0.899 30.195 29.460 -0.273 0.000 2.087 227 W HN 0.994 nan 8.180 nan 0.000 0.466 228 G N 0.178 108.942 108.800 -0.059 0.000 2.253 228 G HA2 0.071 4.030 3.960 -0.001 0.000 0.190 228 G HA3 0.071 4.030 3.960 -0.001 0.000 0.190 228 G C 0.209 175.080 174.900 -0.049 0.000 1.274 228 G CA -0.077 44.960 45.100 -0.105 0.000 1.275 228 G HN 0.601 nan 8.290 nan 0.000 0.518 229 S N 0.769 116.444 115.700 -0.041 0.000 3.572 229 S HA -0.092 4.377 4.470 -0.001 0.000 0.394 229 S C -2.131 172.448 174.600 -0.035 0.000 0.923 229 S CA 1.303 59.489 58.200 -0.024 0.000 1.291 229 S CB -1.511 61.692 63.200 0.006 0.000 0.914 229 S HN 1.012 nan 8.310 nan 0.000 0.545 230 P HA 0.477 nan 4.420 nan 0.000 0.298 230 P C -0.358 176.873 177.300 -0.115 0.000 1.314 230 P CA -0.427 62.625 63.100 -0.079 0.000 0.854 230 P CB 1.004 32.653 31.700 -0.086 0.000 1.019 231 T N 2.511 116.998 114.554 -0.113 0.000 2.799 231 T HA 0.322 4.672 4.350 -0.001 0.000 0.296 231 T C 0.038 174.659 174.700 -0.132 0.000 0.947 231 T CA 0.392 62.408 62.100 -0.139 0.000 1.141 231 T CB -0.372 68.411 68.868 -0.142 0.000 0.891 231 T HN 0.349 nan 8.240 nan 0.000 0.533 232 T N 4.711 119.167 114.554 -0.163 0.000 2.815 232 T HA 0.496 4.846 4.350 -0.001 0.000 0.289 232 T C -0.811 173.826 174.700 -0.104 0.000 1.000 232 T CA -0.775 61.232 62.100 -0.154 0.000 0.958 232 T CB 1.039 69.736 68.868 -0.285 0.000 0.944 232 T HN 0.304 nan 8.240 nan 0.000 0.442 233 L N 3.347 124.545 121.223 -0.041 0.000 2.325 233 L HA 0.896 5.235 4.340 -0.001 0.000 0.281 233 L C 0.002 176.916 176.870 0.074 0.000 1.004 233 L CA -0.061 54.757 54.840 -0.036 0.000 0.823 233 L CB 0.835 42.833 42.059 -0.102 0.000 1.236 233 L HN 0.791 nan 8.230 nan 0.000 0.415 234 G N 2.095 110.987 108.800 0.154 0.000 3.166 234 G HA2 0.602 4.561 3.960 -0.001 0.000 0.267 234 G HA3 0.602 4.561 3.960 -0.001 0.000 0.267 234 G C -1.305 173.723 174.900 0.213 0.000 1.256 234 G CA -0.424 44.806 45.100 0.217 0.000 0.859 234 G HN 0.550 nan 8.290 nan 0.000 0.590 235 T N 0.113 114.785 114.554 0.197 0.000 2.921 235 T HA 0.541 4.891 4.350 -0.001 0.000 0.297 235 T C -0.698 173.987 174.700 -0.025 0.000 1.013 235 T CA -0.317 61.852 62.100 0.115 0.000 0.990 235 T CB 0.764 69.739 68.868 0.178 0.000 1.023 235 T HN 0.365 nan 8.240 nan 0.000 0.447 236 I N 6.097 126.556 120.570 -0.185 0.000 2.371 236 I HA 0.452 4.621 4.170 -0.001 0.000 0.290 236 I C 0.565 176.325 176.117 -0.595 0.000 1.028 236 I CA -0.477 60.722 61.300 -0.170 0.000 1.345 236 I CB 0.557 38.542 38.000 -0.025 0.000 1.407 236 I HN 0.564 nan 8.210 nan 0.000 0.501 237 H N 2.561 121.577 119.070 -0.090 0.000 2.943 237 H HA 0.334 4.889 4.556 -0.001 0.000 0.323 237 H C -0.526 174.718 175.328 -0.140 0.000 1.296 237 H CA -0.923 55.066 56.048 -0.099 0.000 1.155 237 H CB 1.671 31.378 29.762 -0.093 0.000 1.882 237 H HN 0.544 nan 8.280 nan 0.000 0.553 238 S N 1.892 117.611 115.700 0.032 0.000 2.562 238 S HA 0.037 4.506 4.470 -0.001 0.000 0.281 238 S C -1.601 172.951 174.600 -0.080 0.000 1.333 238 S CA -0.898 57.275 58.200 -0.044 0.000 1.052 238 S CB 1.223 64.408 63.200 -0.026 0.000 0.884 238 S HN 0.413 nan 8.310 nan 0.000 0.506 239 P HA -0.244 nan 4.420 nan 0.000 0.217 239 P C 1.236 178.458 177.300 -0.130 0.000 1.148 239 P CA 1.922 64.918 63.100 -0.173 0.000 0.834 239 P CB -0.074 31.554 31.700 -0.120 0.000 0.783 240 E N -0.005 120.149 120.200 -0.076 0.000 2.106 240 E HA -0.192 4.157 4.350 -0.001 0.000 0.192 240 E C 1.520 178.075 176.600 -0.074 0.000 0.984 240 E CA 1.240 57.605 56.400 -0.058 0.000 0.806 240 E CB -0.976 28.707 29.700 -0.029 0.000 0.750 240 E HN 0.075 nan 8.360 nan 0.000 0.458 241 D N 0.591 120.942 120.400 -0.081 0.000 2.144 241 D HA -0.097 4.542 4.640 -0.001 0.000 0.200 241 D C 2.083 178.278 176.300 -0.175 0.000 0.978 241 D CA 1.062 54.991 54.000 -0.118 0.000 0.833 241 D CB -0.057 40.674 40.800 -0.115 0.000 0.961 241 D HN 0.142 nan 8.370 nan 0.000 0.470 242 V N 1.501 121.313 119.914 -0.169 0.000 2.261 242 V HA -0.219 3.900 4.120 -0.001 0.000 0.246 242 V C 2.436 178.413 176.094 -0.195 0.000 1.047 242 V CA 1.088 63.272 62.300 -0.194 0.000 1.015 242 V CB -0.280 31.413 31.823 -0.216 0.000 0.642 242 V HN 0.186 nan 8.190 nan 0.000 0.446 243 I N -0.214 120.236 120.570 -0.199 0.000 2.202 243 I HA -0.201 3.969 4.170 -0.001 0.000 0.242 243 I C 2.431 178.521 176.117 -0.045 0.000 1.091 243 I CA 1.580 62.781 61.300 -0.166 0.000 1.368 243 I CB -1.286 36.632 38.000 -0.137 0.000 1.058 243 I HN 0.334 nan 8.210 nan 0.000 0.410 244 K N 0.903 121.275 120.400 -0.047 0.000 2.160 244 K HA -0.184 4.135 4.320 -0.001 0.000 0.206 244 K C 2.157 178.743 176.600 -0.022 0.000 1.047 244 K CA 1.710 57.983 56.287 -0.024 0.000 0.930 244 K CB -0.103 32.371 32.500 -0.043 0.000 0.720 244 K HN 0.355 nan 8.250 nan 0.000 0.450 245 A N 0.677 123.461 122.820 -0.059 0.000 1.968 245 A HA -0.049 4.271 4.320 -0.001 0.000 0.217 245 A C 1.901 179.497 177.584 0.021 0.000 1.169 245 A CA 0.870 52.876 52.037 -0.051 0.000 0.638 245 A CB -0.304 18.622 19.000 -0.124 0.000 0.812 245 A HN 0.184 nan 8.150 nan 0.000 0.446 246 L N -0.711 120.537 121.223 0.041 0.000 2.465 246 L HA -0.094 4.246 4.340 -0.001 0.000 0.224 246 L C 2.866 179.956 176.870 0.366 0.000 1.145 246 L CA 0.453 55.386 54.840 0.155 0.000 0.834 246 L CB -0.541 41.533 42.059 0.026 0.000 0.944 246 L HN 0.455 nan 8.230 nan 0.000 0.451 247 A N 1.049 124.011 122.820 0.237 0.000 1.828 247 A HA -0.186 4.133 4.320 -0.001 0.000 0.215 247 A C 0.945 178.546 177.584 0.029 0.000 1.203 247 A CA 1.503 53.629 52.037 0.148 0.000 0.614 247 A CB -0.829 18.201 19.000 0.051 0.000 0.844 247 A HN 0.526 nan 8.150 nan 0.000 0.445 248 D N 0.000 120.413 120.400 0.022 0.000 6.856 248 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 248 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 248 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 248 D HN 0.000 nan 8.370 nan 0.000 0.683