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 2bhs_1_D DATA FIRST_RESID 2 DATA SEQUENCE STLEQTIGNT PLVKLQRMGP DNGSEVWLKL EGNNPAGSVK DRAALSMIVE DATA SEQUENCE AEKRGEIKPG DVLIEATSGN TGIALAMIAA LKGYRMKLLM PDNMSQERRA DATA SEQUENCE AMRAYGAELI LVTKEQGMEG ARDLALEMAN RGEGKLLDQF NNPDNPYAHY DATA SEQUENCE TTTGPEIWQQ TGGRITHFVS SMGTTGTITG VSRFMREQSK PVTIVGLQPE DATA SEQUENCE EGSSIPGIRR WPTEYLPGIF NASLVDEVLD IHQRDAENTM RELAVREGIF DATA SEQUENCE CGVSSGGAVA GALRVAKANP DAVVVAIICD RGDRYLSTGV F VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.605 174.600 0.009 0.000 1.055 2 S CA 0.000 58.205 58.200 0.008 0.000 1.107 2 S CB 0.000 63.205 63.200 0.008 0.000 0.593 3 T N -0.323 114.237 114.554 0.010 0.000 2.686 3 T HA 0.485 4.835 4.350 -0.000 0.000 0.308 3 T C 0.529 175.237 174.700 0.014 0.000 1.667 3 T CA -0.992 61.117 62.100 0.014 0.000 0.987 3 T CB 0.076 68.953 68.868 0.015 0.000 1.652 3 T HN 0.184 nan 8.240 nan 0.000 0.496 4 L N 1.415 122.651 121.223 0.020 0.000 2.043 4 L HA -0.144 4.196 4.340 -0.000 0.000 0.212 4 L C 2.979 179.853 176.870 0.006 0.000 1.075 4 L CA 2.182 57.033 54.840 0.019 0.000 0.752 4 L CB -1.012 41.062 42.059 0.026 0.000 0.891 4 L HN 0.886 nan 8.230 nan 0.000 0.432 5 E N -0.029 120.173 120.200 0.004 0.000 2.097 5 E HA -0.306 4.044 4.350 -0.000 0.000 0.196 5 E C 1.822 178.416 176.600 -0.011 0.000 1.000 5 E CA 1.681 58.077 56.400 -0.006 0.000 0.804 5 E CB -0.680 29.018 29.700 -0.003 0.000 0.740 5 E HN 0.647 nan 8.360 nan 0.000 0.454 6 Q N 0.649 120.446 119.800 -0.006 0.000 2.482 6 Q HA 0.003 4.343 4.340 -0.000 0.000 0.209 6 Q C 1.651 177.647 176.000 -0.006 0.000 0.961 6 Q CA 1.350 57.148 55.803 -0.009 0.000 0.945 6 Q CB 0.098 28.832 28.738 -0.006 0.000 1.012 6 Q HN 0.519 nan 8.270 nan 0.000 0.515 7 T N -2.723 111.830 114.554 -0.000 0.000 3.086 7 T HA 0.235 4.585 4.350 -0.000 0.000 0.250 7 T C 0.610 175.311 174.700 0.002 0.000 1.074 7 T CA -0.282 61.821 62.100 0.004 0.000 0.988 7 T CB 0.028 68.905 68.868 0.014 0.000 0.988 7 T HN 0.006 nan 8.240 nan 0.000 0.530 8 I N 2.496 123.061 120.570 -0.009 0.000 2.529 8 I HA 0.489 4.659 4.170 -0.000 0.000 0.284 8 I C 1.423 177.525 176.117 -0.024 0.000 1.082 8 I CA 0.630 61.920 61.300 -0.016 0.000 1.406 8 I CB 0.239 38.221 38.000 -0.030 0.000 1.405 8 I HN 0.591 nan 8.210 nan 0.000 0.548 9 G N 4.753 113.543 108.800 -0.017 0.000 2.681 9 G HA2 -0.303 3.656 3.960 -0.000 0.000 0.220 9 G HA3 -0.303 3.656 3.960 -0.000 0.000 0.220 9 G C 0.084 174.977 174.900 -0.011 0.000 1.353 9 G CA -0.128 44.959 45.100 -0.023 0.000 0.872 9 G HN 0.872 nan 8.290 nan 0.000 0.557 10 N N -0.022 118.666 118.700 -0.020 0.000 2.707 10 N HA -0.184 4.556 4.740 -0.000 0.000 0.253 10 N C 0.660 176.176 175.510 0.009 0.000 0.998 10 N CA 1.683 54.725 53.050 -0.012 0.000 0.751 10 N CB -0.971 37.507 38.487 -0.016 0.000 0.920 10 N HN 1.331 nan 8.380 nan 0.000 0.539 11 T N -2.891 111.676 114.554 0.023 0.000 2.882 11 T HA 0.505 4.854 4.350 -0.000 0.000 0.287 11 T C -2.300 172.431 174.700 0.051 0.000 1.014 11 T CA -1.648 60.477 62.100 0.041 0.000 1.049 11 T CB 1.538 70.439 68.868 0.055 0.000 1.001 11 T HN -0.170 nan 8.240 nan 0.000 0.525 12 P HA 0.380 nan 4.420 nan 0.000 0.272 12 P C -1.053 176.313 177.300 0.109 0.000 1.223 12 P CA -0.684 62.463 63.100 0.079 0.000 0.784 12 P CB 0.360 32.108 31.700 0.080 0.000 0.923 13 L N 3.615 124.921 121.223 0.139 0.000 2.325 13 L HA 0.526 4.866 4.340 -0.000 0.000 0.281 13 L C -1.263 175.832 176.870 0.374 0.000 1.004 13 L CA -0.415 54.559 54.840 0.222 0.000 0.823 13 L CB 1.543 43.685 42.059 0.138 0.000 1.236 13 L HN 0.048 nan 8.230 nan 0.000 0.415 14 V N 5.233 125.367 119.914 0.367 0.000 2.525 14 V HA 0.381 4.501 4.120 -0.000 0.000 0.299 14 V C -0.093 176.011 176.094 0.016 0.000 1.034 14 V CA -0.949 61.481 62.300 0.217 0.000 0.863 14 V CB 1.816 33.700 31.823 0.102 0.000 0.999 14 V HN 0.683 nan 8.190 nan 0.000 0.423 15 K N 4.085 124.218 120.400 -0.445 0.000 2.401 15 K HA 0.374 4.694 4.320 -0.000 0.000 0.278 15 K C -0.400 175.941 176.600 -0.431 0.000 1.018 15 K CA -0.389 55.343 56.287 -0.926 0.000 0.981 15 K CB 0.571 32.204 32.500 -1.444 0.000 0.933 15 K HN 0.565 nan 8.250 nan 0.000 0.477 16 L N 4.650 125.662 121.223 -0.351 0.000 2.410 16 L HA -0.023 4.317 4.340 -0.000 0.000 0.273 16 L C 1.285 178.034 176.870 -0.201 0.000 1.152 16 L CA -0.024 54.697 54.840 -0.200 0.000 0.855 16 L CB 1.025 43.000 42.059 -0.140 0.000 1.129 16 L HN 0.735 nan 8.230 nan 0.000 0.463 17 Q N 2.472 122.189 119.800 -0.139 0.000 2.392 17 Q HA 0.118 4.458 4.340 -0.000 0.000 0.219 17 Q C 1.377 177.330 176.000 -0.080 0.000 0.895 17 Q CA 0.740 56.474 55.803 -0.116 0.000 0.929 17 Q CB 0.843 29.524 28.738 -0.094 0.000 1.077 17 Q HN 0.640 nan 8.270 nan 0.000 0.532 18 R N -1.263 119.198 120.500 -0.065 0.000 2.320 18 R HA 0.343 4.683 4.340 -0.000 0.000 0.193 18 R C 0.770 177.044 176.300 -0.042 0.000 0.885 18 R CA -0.050 56.022 56.100 -0.046 0.000 1.085 18 R CB 0.539 30.819 30.300 -0.034 0.000 1.253 18 R HN 0.128 nan 8.270 nan 0.000 0.636 19 M N 0.704 120.278 119.600 -0.044 0.000 2.198 19 M HA 0.228 4.708 4.480 -0.000 0.000 0.315 19 M C 0.727 177.000 176.300 -0.044 0.000 1.134 19 M CA 0.813 56.090 55.300 -0.038 0.000 1.171 19 M CB 0.595 33.174 32.600 -0.035 0.000 1.413 19 M HN 0.423 nan 8.290 nan 0.000 0.467 20 G N 1.406 110.184 108.800 -0.036 0.000 2.795 20 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.664 20 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.664 20 G C -2.500 172.381 174.900 -0.032 0.000 1.381 20 G CA -0.859 44.219 45.100 -0.036 0.000 0.853 20 G HN 0.549 nan 8.290 nan 0.000 0.545 21 P HA 0.151 nan 4.420 nan 0.000 0.216 21 P C 0.584 177.873 177.300 -0.019 0.000 1.153 21 P CA 1.597 64.684 63.100 -0.022 0.000 0.844 21 P CB 0.040 31.728 31.700 -0.020 0.000 0.787 22 D N -0.285 120.102 120.400 -0.021 0.000 3.026 22 D HA -0.111 4.529 4.640 -0.000 0.000 0.248 22 D C -0.654 175.640 176.300 -0.009 0.000 1.100 22 D CA 0.789 54.779 54.000 -0.017 0.000 0.855 22 D CB -1.989 38.801 40.800 -0.018 0.000 1.011 22 D HN 0.317 nan 8.370 nan 0.000 0.423 23 N N 1.076 119.772 118.700 -0.005 0.000 2.475 23 N HA 0.412 5.152 4.740 -0.000 0.000 0.272 23 N C 1.390 176.904 175.510 0.007 0.000 1.482 23 N CA 0.417 53.467 53.050 0.000 0.000 0.863 23 N CB 0.458 38.944 38.487 -0.001 0.000 1.400 23 N HN 0.761 nan 8.380 nan 0.000 0.489 24 G N 0.367 109.172 108.800 0.009 0.000 2.299 24 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.237 24 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.237 24 G C 0.139 175.057 174.900 0.029 0.000 1.027 24 G CA 0.302 45.415 45.100 0.020 0.000 0.619 24 G HN 1.042 nan 8.290 nan 0.000 0.513 25 S N 0.611 116.324 115.700 0.021 0.000 2.580 25 S HA 0.617 5.087 4.470 -0.000 0.000 0.274 25 S C -0.208 174.411 174.600 0.031 0.000 1.329 25 S CA 0.002 58.220 58.200 0.031 0.000 1.036 25 S CB 1.890 65.094 63.200 0.007 0.000 0.919 25 S HN 0.519 nan 8.310 nan 0.000 0.515 26 E N 1.127 121.374 120.200 0.079 0.000 2.183 26 E HA 0.532 4.882 4.350 -0.000 0.000 0.271 26 E C -1.322 175.336 176.600 0.097 0.000 0.919 26 E CA -0.964 55.476 56.400 0.067 0.000 0.781 26 E CB 2.001 31.845 29.700 0.240 0.000 1.140 26 E HN 0.461 nan 8.360 nan 0.000 0.402 27 V N 3.264 123.156 119.914 -0.036 0.000 2.357 27 V HA 0.312 4.432 4.120 -0.000 0.000 0.284 27 V C -1.084 174.977 176.094 -0.056 0.000 1.018 27 V CA -0.797 61.519 62.300 0.027 0.000 0.841 27 V CB 0.376 32.189 31.823 -0.016 0.000 0.991 27 V HN 0.612 nan 8.190 nan 0.000 0.437 28 W N 4.961 126.279 121.300 0.030 0.000 2.551 28 W HA 0.741 5.401 4.660 -0.000 0.000 0.330 28 W C -0.447 176.095 176.519 0.038 0.000 1.063 28 W CA -0.607 56.759 57.345 0.036 0.000 1.222 28 W CB 1.331 30.820 29.460 0.049 0.000 1.349 28 W HN 0.307 nan 8.180 nan 0.000 0.536 29 L N 3.144 124.512 121.223 0.242 0.000 2.307 29 L HA 0.481 4.821 4.340 -0.000 0.000 0.284 29 L C -0.042 176.936 176.870 0.180 0.000 1.023 29 L CA -1.304 53.631 54.840 0.158 0.000 0.810 29 L CB 1.296 43.407 42.059 0.086 0.000 1.231 29 L HN 0.189 nan 8.230 nan 0.000 0.423 30 K N 3.121 123.613 120.400 0.154 0.000 2.253 30 K HA 0.366 4.686 4.320 -0.000 0.000 0.277 30 K C -0.936 175.731 176.600 0.112 0.000 1.053 30 K CA -0.345 56.030 56.287 0.147 0.000 0.892 30 K CB 0.754 33.360 32.500 0.177 0.000 1.102 30 K HN 0.311 nan 8.250 nan 0.000 0.469 31 L N 5.423 126.706 121.223 0.101 0.000 2.397 31 L HA 0.245 4.585 4.340 -0.000 0.000 0.263 31 L C 0.663 177.579 176.870 0.076 0.000 1.136 31 L CA 0.373 55.263 54.840 0.082 0.000 1.019 31 L CB 0.629 42.736 42.059 0.080 0.000 1.352 31 L HN 0.728 nan 8.230 nan 0.000 0.420 32 E N 1.157 121.404 120.200 0.078 0.000 2.482 32 E HA 0.001 4.351 4.350 -0.000 0.000 0.196 32 E C 1.823 178.464 176.600 0.069 0.000 1.047 32 E CA 0.587 57.035 56.400 0.079 0.000 0.869 32 E CB 0.326 30.083 29.700 0.095 0.000 0.836 32 E HN 0.696 nan 8.360 nan 0.000 0.520 33 G N 1.184 110.023 108.800 0.064 0.000 2.559 33 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.216 33 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.216 33 G C 1.426 176.364 174.900 0.064 0.000 1.126 33 G CA 0.142 45.279 45.100 0.063 0.000 0.778 33 G HN 0.192 nan 8.290 nan 0.000 0.543 34 N N 0.710 119.446 118.700 0.061 0.000 2.550 34 N HA -0.000 4.740 4.740 -0.000 0.000 0.186 34 N C 0.598 176.137 175.510 0.048 0.000 1.110 34 N CA -0.059 53.024 53.050 0.055 0.000 0.912 34 N CB -0.042 38.476 38.487 0.052 0.000 0.968 34 N HN 0.170 nan 8.380 nan 0.000 0.448 35 N N 0.820 119.549 118.700 0.048 0.000 2.479 35 N HA 0.017 4.757 4.740 -0.000 0.000 0.257 35 N C -1.539 173.997 175.510 0.043 0.000 1.232 35 N CA -0.971 52.102 53.050 0.038 0.000 0.920 35 N CB 0.649 39.156 38.487 0.034 0.000 1.105 35 N HN -0.004 nan 8.380 nan 0.000 0.444 36 P HA -0.190 nan 4.420 nan 0.000 0.217 36 P C 0.389 177.738 177.300 0.081 0.000 1.162 36 P CA 2.049 65.181 63.100 0.053 0.000 0.901 36 P CB 0.153 31.875 31.700 0.037 0.000 0.793 37 A N -2.070 120.788 122.820 0.064 0.000 2.379 37 A HA 0.517 4.837 4.320 -0.000 0.000 0.236 37 A C 1.381 179.017 177.584 0.087 0.000 1.272 37 A CA 0.517 52.614 52.037 0.101 0.000 0.886 37 A CB -0.925 18.075 19.000 0.000 0.000 0.962 37 A HN 0.277 nan 8.150 nan 0.000 0.504 38 G N -0.633 108.210 108.800 0.072 0.000 2.132 38 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.234 38 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.234 38 G C 0.172 175.114 174.900 0.069 0.000 0.989 38 G CA 0.686 45.830 45.100 0.074 0.000 0.676 38 G HN 2.002 nan 8.290 nan 0.000 0.522 39 S N -2.765 112.971 115.700 0.060 0.000 2.615 39 S HA 0.621 5.091 4.470 -0.000 0.000 0.269 39 S C 0.646 175.285 174.600 0.065 0.000 1.161 39 S CA 0.399 58.638 58.200 0.065 0.000 0.817 39 S CB 1.478 64.717 63.200 0.065 0.000 1.131 39 S HN 1.403 nan 8.310 nan 0.000 0.467 40 V N 1.610 121.574 119.914 0.083 0.000 2.720 40 V HA -0.063 4.057 4.120 -0.000 0.000 0.256 40 V C 1.833 177.998 176.094 0.118 0.000 1.082 40 V CA 1.758 64.128 62.300 0.118 0.000 1.101 40 V CB -0.879 31.027 31.823 0.139 0.000 0.693 40 V HN 0.815 nan 8.190 nan 0.000 0.479 41 K N 0.145 120.592 120.400 0.077 0.000 2.442 41 K HA -0.106 4.214 4.320 -0.000 0.000 0.198 41 K C 1.562 178.168 176.600 0.010 0.000 1.042 41 K CA 1.108 57.424 56.287 0.048 0.000 0.958 41 K CB -0.547 31.967 32.500 0.022 0.000 0.766 41 K HN 0.532 nan 8.250 nan 0.000 0.474 42 D N 0.479 120.882 120.400 0.004 0.000 2.178 42 D HA -0.086 4.554 4.640 -0.000 0.000 0.202 42 D C 1.917 178.191 176.300 -0.044 0.000 0.974 42 D CA 0.737 54.720 54.000 -0.028 0.000 0.841 42 D CB 0.107 40.895 40.800 -0.019 0.000 0.953 42 D HN 0.153 nan 8.370 nan 0.000 0.478 43 R N 0.541 121.014 120.500 -0.045 0.000 2.066 43 R HA 0.004 4.344 4.340 -0.000 0.000 0.232 43 R C 2.195 178.410 176.300 -0.142 0.000 1.131 43 R CA 1.259 57.285 56.100 -0.124 0.000 0.955 43 R CB -0.366 29.801 30.300 -0.222 0.000 0.851 43 R HN 0.126 nan 8.270 nan 0.000 0.432 44 A N 1.452 124.218 122.820 -0.090 0.000 1.872 44 A HA -0.012 4.308 4.320 -0.000 0.000 0.214 44 A C 2.437 179.989 177.584 -0.054 0.000 1.187 44 A CA 1.439 53.443 52.037 -0.055 0.000 0.614 44 A CB -0.589 18.426 19.000 0.024 0.000 0.826 44 A HN 0.361 nan 8.150 nan 0.000 0.442 45 A N -0.176 122.611 122.820 -0.055 0.000 1.917 45 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 45 A C 2.217 179.757 177.584 -0.073 0.000 1.182 45 A CA 1.629 53.625 52.037 -0.070 0.000 0.633 45 A CB -0.671 18.282 19.000 -0.077 0.000 0.819 45 A HN 0.523 nan 8.150 nan 0.000 0.448 46 L N -0.795 120.387 121.223 -0.068 0.000 1.994 46 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 46 L C 2.790 179.630 176.870 -0.050 0.000 1.071 46 L CA 2.201 57.005 54.840 -0.059 0.000 0.745 46 L CB -0.488 41.535 42.059 -0.059 0.000 0.892 46 L HN 0.482 nan 8.230 nan 0.000 0.431 47 S N -0.700 114.969 115.700 -0.052 0.000 2.368 47 S HA -0.182 4.288 4.470 -0.000 0.000 0.224 47 S C 1.982 176.586 174.600 0.006 0.000 1.029 47 S CA 1.178 59.368 58.200 -0.016 0.000 0.988 47 S CB -0.046 63.142 63.200 -0.021 0.000 0.838 47 S HN 0.316 nan 8.310 nan 0.000 0.462 48 M N 0.373 119.962 119.600 -0.019 0.000 2.065 48 M HA -0.110 4.370 4.480 -0.000 0.000 0.259 48 M C 2.122 178.389 176.300 -0.054 0.000 1.071 48 M CA 1.698 56.981 55.300 -0.028 0.000 1.109 48 M CB -0.687 31.885 32.600 -0.047 0.000 1.313 48 M HN 0.332 nan 8.290 nan 0.000 0.408 49 I N -0.388 120.128 120.570 -0.089 0.000 2.226 49 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 49 I C 2.309 178.384 176.117 -0.070 0.000 1.100 49 I CA 0.965 62.182 61.300 -0.139 0.000 1.374 49 I CB -0.219 37.659 38.000 -0.204 0.000 1.057 49 I HN 0.059 nan 8.210 nan 0.000 0.413 50 V N 0.314 120.212 119.914 -0.026 0.000 2.453 50 V HA -0.190 3.930 4.120 -0.000 0.000 0.247 50 V C 2.381 178.489 176.094 0.023 0.000 1.048 50 V CA 1.551 63.857 62.300 0.010 0.000 1.049 50 V CB -0.524 31.308 31.823 0.015 0.000 0.672 50 V HN 0.385 nan 8.190 nan 0.000 0.457 51 E N 0.327 120.543 120.200 0.026 0.000 2.158 51 E HA -0.052 4.298 4.350 -0.000 0.000 0.191 51 E C 2.354 178.959 176.600 0.009 0.000 0.982 51 E CA 1.241 57.661 56.400 0.033 0.000 0.823 51 E CB -0.437 29.294 29.700 0.052 0.000 0.766 51 E HN 0.547 nan 8.360 nan 0.000 0.468 52 A N 1.613 124.428 122.820 -0.009 0.000 1.933 52 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 52 A C 2.038 179.627 177.584 0.007 0.000 1.175 52 A CA 1.538 53.565 52.037 -0.016 0.000 0.628 52 A CB -0.428 18.542 19.000 -0.049 0.000 0.814 52 A HN 0.206 nan 8.150 nan 0.000 0.444 53 E N -0.532 119.681 120.200 0.022 0.000 2.072 53 E HA -0.165 4.185 4.350 -0.000 0.000 0.191 53 E C 2.020 178.644 176.600 0.039 0.000 0.985 53 E CA 0.944 57.376 56.400 0.054 0.000 0.801 53 E CB -0.117 29.629 29.700 0.077 0.000 0.750 53 E HN 0.438 nan 8.360 nan 0.000 0.452 54 K N 0.887 121.305 120.400 0.030 0.000 2.147 54 K HA -0.118 4.202 4.320 -0.000 0.000 0.205 54 K C 1.721 178.330 176.600 0.016 0.000 1.049 54 K CA 0.920 57.222 56.287 0.025 0.000 0.936 54 K CB 0.073 32.589 32.500 0.027 0.000 0.722 54 K HN 0.030 nan 8.250 nan 0.000 0.446 55 R N -1.001 119.506 120.500 0.012 0.000 2.317 55 R HA 0.041 4.381 4.340 -0.000 0.000 0.208 55 R C 0.942 177.249 176.300 0.011 0.000 0.914 55 R CA 0.542 56.645 56.100 0.005 0.000 1.060 55 R CB 0.401 30.699 30.300 -0.003 0.000 1.015 55 R HN 0.334 nan 8.270 nan 0.000 0.498 56 G N 1.907 110.719 108.800 0.020 0.000 2.166 56 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.260 56 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.260 56 G C 0.598 175.515 174.900 0.028 0.000 0.986 56 G CA 0.742 45.858 45.100 0.025 0.000 0.683 56 G HN 0.497 nan 8.290 nan 0.000 0.527 57 E N -0.535 119.680 120.200 0.025 0.000 2.285 57 E HA 0.202 4.552 4.350 -0.000 0.000 0.194 57 E C 1.496 178.120 176.600 0.041 0.000 0.997 57 E CA 1.100 57.514 56.400 0.023 0.000 0.845 57 E CB 0.162 29.867 29.700 0.008 0.000 0.782 57 E HN 0.920 nan 8.360 nan 0.000 0.491 58 I N -2.482 118.127 120.570 0.065 0.000 3.095 58 I HA 0.572 4.742 4.170 -0.000 0.000 0.310 58 I C -1.073 175.152 176.117 0.181 0.000 1.196 58 I CA -1.374 60.006 61.300 0.133 0.000 0.985 58 I CB 2.436 40.509 38.000 0.121 0.000 1.250 58 I HN -0.310 nan 8.210 nan 0.000 0.446 59 K N 3.471 124.011 120.400 0.233 0.000 2.543 59 K HA 0.472 4.792 4.320 -0.000 0.000 0.255 59 K C -2.485 174.068 176.600 -0.077 0.000 0.934 59 K CA -1.411 54.937 56.287 0.102 0.000 0.810 59 K CB 2.669 35.193 32.500 0.040 0.000 1.315 59 K HN 0.252 nan 8.250 nan 0.000 0.433 60 P HA -0.294 nan 4.420 nan 0.000 0.225 60 P C 1.063 178.049 177.300 -0.523 0.000 1.154 60 P CA 2.359 65.018 63.100 -0.735 0.000 0.933 60 P CB 0.085 31.567 31.700 -0.364 0.000 0.790 61 G N -0.460 108.203 108.800 -0.228 0.000 2.606 61 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.221 61 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.221 61 G C 0.555 175.415 174.900 -0.066 0.000 1.152 61 G CA 1.072 46.100 45.100 -0.120 0.000 0.765 61 G HN 0.264 nan 8.290 nan 0.000 0.595 62 D N -0.666 119.741 120.400 0.012 0.000 2.354 62 D HA 0.272 4.912 4.640 -0.000 0.000 0.238 62 D C 0.423 176.841 176.300 0.197 0.000 1.250 62 D CA -0.268 53.813 54.000 0.136 0.000 0.911 62 D CB 1.724 42.647 40.800 0.204 0.000 1.163 62 D HN 0.090 nan 8.370 nan 0.000 0.456 63 V N 0.873 120.869 119.914 0.136 0.000 2.612 63 V HA 0.516 4.636 4.120 -0.000 0.000 0.301 63 V C -0.758 175.391 176.094 0.092 0.000 1.046 63 V CA -0.500 61.868 62.300 0.113 0.000 0.946 63 V CB 1.018 32.882 31.823 0.067 0.000 1.003 63 V HN 0.327 nan 8.190 nan 0.000 0.459 64 L N 6.547 127.809 121.223 0.064 0.000 2.381 64 L HA 0.664 5.004 4.340 -0.000 0.000 0.268 64 L C -0.831 176.043 176.870 0.006 0.000 0.997 64 L CA -0.668 54.173 54.840 0.002 0.000 0.818 64 L CB 2.138 44.157 42.059 -0.066 0.000 1.310 64 L HN 0.573 nan 8.230 nan 0.000 0.416 65 I N 1.547 122.115 120.570 -0.004 0.000 2.647 65 I HA 0.650 4.820 4.170 -0.000 0.000 0.295 65 I C -0.984 175.136 176.117 0.005 0.000 1.078 65 I CA -0.592 60.713 61.300 0.009 0.000 1.048 65 I CB 2.399 40.410 38.000 0.018 0.000 1.239 65 I HN 0.519 nan 8.210 nan 0.000 0.421 66 E N 3.594 123.803 120.200 0.015 0.000 2.431 66 E HA 0.661 5.011 4.350 -0.000 0.000 0.287 66 E C -1.946 174.677 176.600 0.037 0.000 1.032 66 E CA -0.549 55.864 56.400 0.021 0.000 0.839 66 E CB 1.876 31.574 29.700 -0.004 0.000 1.218 66 E HN 0.763 nan 8.360 nan 0.000 0.424 67 A N 2.919 125.778 122.820 0.063 0.000 2.258 67 A HA 0.798 5.118 4.320 -0.000 0.000 0.316 67 A C -0.295 177.347 177.584 0.096 0.000 1.279 67 A CA 0.380 52.464 52.037 0.078 0.000 0.876 67 A CB 1.050 20.108 19.000 0.096 0.000 1.170 67 A HN 0.620 nan 8.150 nan 0.000 0.520 68 T N 0.064 114.661 114.554 0.071 0.000 2.717 68 T HA 0.458 4.808 4.350 -0.000 0.000 0.315 68 T C -0.223 174.505 174.700 0.046 0.000 1.746 68 T CA 0.346 62.489 62.100 0.071 0.000 1.001 68 T CB 0.562 69.459 68.868 0.047 0.000 1.673 68 T HN 1.646 nan 8.240 nan 0.000 0.498 69 S N -0.044 115.680 115.700 0.039 0.000 3.101 69 S HA 0.567 5.037 4.470 -0.000 0.000 0.252 69 S C 0.636 175.241 174.600 0.008 0.000 0.920 69 S CA 0.373 58.586 58.200 0.022 0.000 1.158 69 S CB 0.296 63.507 63.200 0.020 0.000 1.125 69 S HN 1.207 nan 8.310 nan 0.000 0.608 70 G N 2.003 110.809 108.800 0.010 0.000 3.302 70 G HA2 0.354 4.314 3.960 -0.000 0.000 0.170 70 G HA3 0.354 4.314 3.960 -0.000 0.000 0.170 70 G C 0.281 175.181 174.900 -0.001 0.000 1.119 70 G CA -0.416 44.681 45.100 -0.005 0.000 0.826 70 G HN 0.181 nan 8.290 nan 0.000 0.646 71 N N 0.366 119.069 118.700 0.005 0.000 2.364 71 N HA -0.076 4.664 4.740 -0.000 0.000 0.183 71 N C 2.138 177.648 175.510 -0.000 0.000 1.022 71 N CA 1.498 54.555 53.050 0.011 0.000 0.883 71 N CB -0.199 38.307 38.487 0.033 0.000 0.965 71 N HN 0.371 nan 8.380 nan 0.000 0.438 72 T N -0.510 114.040 114.554 -0.006 0.000 2.857 72 T HA -0.025 4.325 4.350 -0.000 0.000 0.266 72 T C 1.967 176.648 174.700 -0.032 0.000 1.048 72 T CA 1.230 63.313 62.100 -0.028 0.000 1.139 72 T CB -0.468 68.372 68.868 -0.046 0.000 0.874 72 T HN 0.321 nan 8.240 nan 0.000 0.455 73 G N 1.659 110.451 108.800 -0.014 0.000 2.414 73 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.215 73 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.215 73 G C 1.520 176.411 174.900 -0.014 0.000 1.188 73 G CA 0.474 45.570 45.100 -0.006 0.000 0.783 73 G HN 0.475 nan 8.290 nan 0.000 0.537 74 I N 1.553 122.124 120.570 0.001 0.000 2.151 74 I HA -0.257 3.913 4.170 -0.000 0.000 0.243 74 I C 3.310 179.345 176.117 -0.135 0.000 1.080 74 I CA 1.226 62.529 61.300 0.005 0.000 1.339 74 I CB -0.273 37.762 38.000 0.058 0.000 1.039 74 I HN 0.256 nan 8.210 nan 0.000 0.409 75 A N 0.797 123.555 122.820 -0.102 0.000 1.877 75 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 75 A C 2.302 179.784 177.584 -0.170 0.000 1.186 75 A CA 1.396 53.351 52.037 -0.137 0.000 0.620 75 A CB -0.814 18.142 19.000 -0.073 0.000 0.822 75 A HN 0.367 nan 8.150 nan 0.000 0.443 76 L N -0.777 120.372 121.223 -0.123 0.000 2.027 76 L HA -0.162 4.178 4.340 -0.000 0.000 0.206 76 L C 3.131 179.928 176.870 -0.122 0.000 1.074 76 L CA 1.001 55.775 54.840 -0.111 0.000 0.745 76 L CB -0.618 41.394 42.059 -0.078 0.000 0.898 76 L HN 0.425 nan 8.230 nan 0.000 0.433 77 A N -0.186 122.563 122.820 -0.119 0.000 1.927 77 A HA -0.309 4.011 4.320 -0.000 0.000 0.220 77 A C 2.361 179.786 177.584 -0.264 0.000 1.185 77 A CA 2.286 54.265 52.037 -0.096 0.000 0.639 77 A CB -0.643 18.359 19.000 0.003 0.000 0.820 77 A HN 0.416 nan 8.150 nan 0.000 0.451 78 M N -0.159 119.045 119.600 -0.660 0.000 2.067 78 M HA -0.105 4.375 4.480 -0.000 0.000 0.260 78 M C 1.832 177.963 176.300 -0.283 0.000 1.069 78 M CA 1.921 56.696 55.300 -0.874 0.000 1.117 78 M CB -0.671 31.322 32.600 -1.012 0.000 1.334 78 M HN 0.382 nan 8.290 nan 0.000 0.407 79 I N 0.722 121.179 120.570 -0.188 0.000 2.493 79 I HA -0.175 3.995 4.170 -0.000 0.000 0.254 79 I C 2.596 178.724 176.117 0.018 0.000 1.160 79 I CA 1.200 62.458 61.300 -0.070 0.000 1.445 79 I CB -1.759 36.196 38.000 -0.076 0.000 1.086 79 I HN 0.287 nan 8.210 nan 0.000 0.433 80 A N 1.137 123.966 122.820 0.015 0.000 1.873 80 A HA -0.045 4.275 4.320 -0.000 0.000 0.215 80 A C 2.607 180.268 177.584 0.127 0.000 1.186 80 A CA 1.663 53.778 52.037 0.129 0.000 0.616 80 A CB -0.677 18.378 19.000 0.090 0.000 0.823 80 A HN 0.378 nan 8.150 nan 0.000 0.442 81 A N -0.637 122.234 122.820 0.084 0.000 1.933 81 A HA -0.030 4.290 4.320 -0.000 0.000 0.218 81 A C 2.133 179.768 177.584 0.086 0.000 1.175 81 A CA 1.762 53.863 52.037 0.107 0.000 0.628 81 A CB -0.538 18.576 19.000 0.190 0.000 0.814 81 A HN 0.645 nan 8.150 nan 0.000 0.444 82 L N -0.873 120.391 121.223 0.069 0.000 2.072 82 L HA 0.005 4.345 4.340 -0.000 0.000 0.205 82 L C 2.005 178.911 176.870 0.061 0.000 1.079 82 L CA 2.103 56.978 54.840 0.058 0.000 0.752 82 L CB -0.250 41.831 42.059 0.036 0.000 0.906 82 L HN 0.272 nan 8.230 nan 0.000 0.436 83 K N -1.303 119.158 120.400 0.101 0.000 2.354 83 K HA 0.354 4.674 4.320 -0.000 0.000 0.194 83 K C 0.541 177.140 176.600 -0.003 0.000 1.045 83 K CA 0.608 56.963 56.287 0.113 0.000 1.026 83 K CB 0.565 33.216 32.500 0.253 0.000 0.866 83 K HN 0.438 nan 8.250 nan 0.000 0.530 84 G N 1.176 109.974 108.800 -0.004 0.000 2.245 84 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.130 84 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.130 84 G C -0.875 173.863 174.900 -0.271 0.000 1.040 84 G CA -0.689 44.322 45.100 -0.147 0.000 0.713 84 G HN 0.103 nan 8.290 nan 0.000 0.488 85 Y N -0.307 119.998 120.300 0.007 0.000 2.509 85 Y HA 0.682 5.232 4.550 -0.000 0.000 0.341 85 Y C 1.067 176.973 175.900 0.011 0.000 1.038 85 Y CA -1.041 57.063 58.100 0.007 0.000 1.089 85 Y CB 1.313 39.773 38.460 0.001 0.000 1.241 85 Y HN 0.092 nan 8.280 nan 0.000 0.468 86 R N 2.453 123.052 120.500 0.165 0.000 2.235 86 R HA 0.290 4.630 4.340 -0.000 0.000 0.338 86 R C -0.816 175.544 176.300 0.100 0.000 1.087 86 R CA -0.573 55.590 56.100 0.104 0.000 0.948 86 R CB 0.445 30.787 30.300 0.070 0.000 1.099 86 R HN 0.522 nan 8.270 nan 0.000 0.483 87 M N 2.963 122.614 119.600 0.085 0.000 2.200 87 M HA 0.113 4.593 4.480 -0.000 0.000 0.355 87 M C -0.564 175.764 176.300 0.046 0.000 1.283 87 M CA 0.493 55.826 55.300 0.056 0.000 1.124 87 M CB 0.544 33.169 32.600 0.042 0.000 1.625 87 M HN 0.234 nan 8.290 nan 0.000 0.463 88 K N 6.075 126.497 120.400 0.036 0.000 2.323 88 K HA 0.612 4.932 4.320 -0.000 0.000 0.259 88 K C -1.511 175.105 176.600 0.027 0.000 0.947 88 K CA -0.490 55.817 56.287 0.033 0.000 0.819 88 K CB 1.394 33.913 32.500 0.032 0.000 1.109 88 K HN 0.654 nan 8.250 nan 0.000 0.429 89 L N 4.596 125.837 121.223 0.029 0.000 2.362 89 L HA 0.503 4.843 4.340 -0.000 0.000 0.275 89 L C -1.034 175.854 176.870 0.031 0.000 0.998 89 L CA -1.179 53.678 54.840 0.028 0.000 0.820 89 L CB 1.276 43.352 42.059 0.028 0.000 1.270 89 L HN 0.351 nan 8.230 nan 0.000 0.415 90 L N 5.110 126.354 121.223 0.034 0.000 2.334 90 L HA 0.746 5.086 4.340 -0.000 0.000 0.276 90 L C -0.109 176.783 176.870 0.038 0.000 1.014 90 L CA -0.141 54.721 54.840 0.035 0.000 0.815 90 L CB 1.810 43.892 42.059 0.038 0.000 1.268 90 L HN 0.624 nan 8.230 nan 0.000 0.428 91 M N 1.042 120.661 119.600 0.032 0.000 2.694 91 M HA 0.572 5.052 4.480 -0.000 0.000 0.276 91 M C -2.990 173.324 176.300 0.023 0.000 1.167 91 M CA -1.712 53.606 55.300 0.031 0.000 0.849 91 M CB 1.719 34.336 32.600 0.028 0.000 1.705 91 M HN 0.070 nan 8.290 nan 0.000 0.504 92 P HA 0.015 nan 4.420 nan 0.000 0.267 92 P C -0.529 176.777 177.300 0.011 0.000 1.195 92 P CA 0.417 63.525 63.100 0.013 0.000 0.773 92 P CB 0.242 31.948 31.700 0.009 0.000 0.837 93 D N 1.100 121.505 120.400 0.009 0.000 2.690 93 D HA -0.028 4.611 4.640 -0.000 0.000 0.236 93 D C 0.025 176.328 176.300 0.005 0.000 1.218 93 D CA -0.147 53.858 54.000 0.007 0.000 0.829 93 D CB -1.047 39.757 40.800 0.008 0.000 1.009 93 D HN 0.281 nan 8.370 nan 0.000 0.482 94 N N -0.166 118.536 118.700 0.003 0.000 2.451 94 N HA 0.107 4.847 4.740 -0.000 0.000 0.271 94 N C -0.360 175.149 175.510 -0.001 0.000 1.410 94 N CA -0.448 52.602 53.050 0.001 0.000 0.884 94 N CB 0.046 38.533 38.487 -0.001 0.000 1.332 94 N HN 0.008 nan 8.380 nan 0.000 0.498 95 M N 1.329 120.929 119.600 -0.000 0.000 2.197 95 M HA 0.288 4.768 4.480 -0.000 0.000 0.305 95 M C 0.863 177.161 176.300 -0.004 0.000 1.162 95 M CA -0.272 55.026 55.300 -0.003 0.000 1.099 95 M CB 1.241 33.839 32.600 -0.002 0.000 1.430 95 M HN 0.267 nan 8.290 nan 0.000 0.481 96 S N 0.187 115.883 115.700 -0.007 0.000 2.600 96 S HA 0.129 4.599 4.470 -0.000 0.000 0.265 96 S C 0.513 175.110 174.600 -0.005 0.000 1.325 96 S CA -0.433 57.764 58.200 -0.006 0.000 1.002 96 S CB 0.538 63.733 63.200 -0.009 0.000 0.921 96 S HN 0.717 nan 8.310 nan 0.000 0.554 97 Q N -0.019 119.780 119.800 -0.003 0.000 2.369 97 Q HA -0.074 4.266 4.340 -0.000 0.000 0.206 97 Q C 1.969 177.966 176.000 -0.005 0.000 0.963 97 Q CA 1.195 56.996 55.803 -0.003 0.000 0.894 97 Q CB -0.099 28.639 28.738 -0.001 0.000 0.965 97 Q HN 0.936 nan 8.270 nan 0.000 0.475 98 E N 0.756 120.951 120.200 -0.009 0.000 2.112 98 E HA -0.135 4.215 4.350 -0.000 0.000 0.190 98 E C 1.733 178.322 176.600 -0.019 0.000 0.979 98 E CA 0.517 56.910 56.400 -0.013 0.000 0.814 98 E CB 0.263 29.954 29.700 -0.015 0.000 0.762 98 E HN 0.216 nan 8.360 nan 0.000 0.460 99 R N 0.066 120.552 120.500 -0.023 0.000 2.075 99 R HA -0.064 4.276 4.340 -0.000 0.000 0.232 99 R C 2.479 178.776 176.300 -0.005 0.000 1.126 99 R CA 1.620 57.704 56.100 -0.026 0.000 0.963 99 R CB -0.162 30.119 30.300 -0.031 0.000 0.858 99 R HN 0.080 nan 8.270 nan 0.000 0.435 100 R N 0.610 121.111 120.500 0.000 0.000 2.081 100 R HA -0.034 4.306 4.340 -0.000 0.000 0.235 100 R C 2.338 178.647 176.300 0.015 0.000 1.131 100 R CA 1.367 57.473 56.100 0.011 0.000 0.960 100 R CB -0.493 29.813 30.300 0.009 0.000 0.856 100 R HN 0.188 nan 8.270 nan 0.000 0.436 101 A N 1.616 124.439 122.820 0.005 0.000 1.908 101 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 101 A C 2.450 180.034 177.584 -0.000 0.000 1.181 101 A CA 1.701 53.737 52.037 -0.002 0.000 0.627 101 A CB -0.905 18.088 19.000 -0.010 0.000 0.818 101 A HN 0.390 nan 8.150 nan 0.000 0.445 102 A N -0.721 122.106 122.820 0.011 0.000 1.948 102 A HA -0.175 4.145 4.320 -0.000 0.000 0.220 102 A C 2.258 179.913 177.584 0.120 0.000 1.177 102 A CA 2.016 54.076 52.037 0.038 0.000 0.636 102 A CB -0.509 18.519 19.000 0.047 0.000 0.815 102 A HN 0.574 nan 8.150 nan 0.000 0.449 103 M N -2.016 117.648 119.600 0.106 0.000 2.216 103 M HA 0.000 4.480 4.480 -0.000 0.000 0.264 103 M C 2.377 178.755 176.300 0.130 0.000 1.080 103 M CA 1.007 56.394 55.300 0.145 0.000 1.153 103 M CB -0.205 32.444 32.600 0.082 0.000 1.356 103 M HN 0.287 nan 8.290 nan 0.000 0.432 104 R N 0.427 120.967 120.500 0.066 0.000 2.120 104 R HA -0.077 4.263 4.340 -0.000 0.000 0.234 104 R C 2.263 178.581 176.300 0.029 0.000 1.123 104 R CA 1.343 57.471 56.100 0.045 0.000 0.975 104 R CB -0.407 29.905 30.300 0.021 0.000 0.866 104 R HN 0.366 nan 8.270 nan 0.000 0.446 105 A N 0.078 122.889 122.820 -0.015 0.000 1.940 105 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 105 A C 1.360 178.861 177.584 -0.138 0.000 1.176 105 A CA 1.200 53.165 52.037 -0.119 0.000 0.631 105 A CB -0.495 18.362 19.000 -0.239 0.000 0.814 105 A HN 0.356 nan 8.150 nan 0.000 0.446 106 Y N -0.805 119.502 120.300 0.012 0.000 2.529 106 Y HA 0.331 4.881 4.550 -0.000 0.000 0.290 106 Y C 1.748 177.659 175.900 0.019 0.000 1.177 106 Y CA 0.375 58.485 58.100 0.016 0.000 1.305 106 Y CB -0.076 38.395 38.460 0.019 0.000 1.047 106 Y HN 0.459 nan 8.280 nan 0.000 0.522 107 G N -0.222 108.656 108.800 0.130 0.000 2.130 107 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.216 107 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.216 107 G C 0.064 175.014 174.900 0.083 0.000 0.999 107 G CA -0.171 44.980 45.100 0.086 0.000 0.686 107 G HN 0.583 nan 8.290 nan 0.000 0.515 108 A N -0.083 122.794 122.820 0.094 0.000 2.331 108 A HA 0.689 5.009 4.320 -0.000 0.000 0.283 108 A C 0.436 178.053 177.584 0.055 0.000 1.142 108 A CA -0.168 51.913 52.037 0.075 0.000 0.812 108 A CB 0.632 19.680 19.000 0.079 0.000 1.074 108 A HN 0.419 nan 8.150 nan 0.000 0.497 109 E N 1.344 121.572 120.200 0.046 0.000 2.290 109 E HA 0.264 4.614 4.350 -0.000 0.000 0.277 109 E C -1.328 175.293 176.600 0.034 0.000 1.035 109 E CA -0.329 56.093 56.400 0.037 0.000 0.873 109 E CB 0.476 30.197 29.700 0.034 0.000 1.029 109 E HN 0.450 nan 8.360 nan 0.000 0.419 110 L N 6.547 127.787 121.223 0.030 0.000 2.287 110 L HA 0.296 4.636 4.340 -0.000 0.000 0.280 110 L C -0.137 176.747 176.870 0.024 0.000 1.055 110 L CA -0.033 54.823 54.840 0.027 0.000 0.863 110 L CB 0.749 42.823 42.059 0.025 0.000 1.245 110 L HN 0.532 nan 8.230 nan 0.000 0.432 111 I N 4.450 125.035 120.570 0.025 0.000 2.460 111 I HA 0.008 4.178 4.170 -0.000 0.000 0.297 111 I C 0.156 176.286 176.117 0.022 0.000 1.139 111 I CA -0.361 60.953 61.300 0.023 0.000 1.340 111 I CB 0.120 38.135 38.000 0.024 0.000 1.444 111 I HN 0.332 nan 8.210 nan 0.000 0.557 112 L N 7.147 128.381 121.223 0.019 0.000 2.475 112 L HA 0.379 4.719 4.340 -0.000 0.000 0.250 112 L C 0.291 177.172 176.870 0.018 0.000 1.224 112 L CA 0.349 55.199 54.840 0.017 0.000 0.821 112 L CB 0.736 42.803 42.059 0.014 0.000 1.141 112 L HN 0.316 nan 8.230 nan 0.000 0.494 113 V N -1.884 118.040 119.914 0.016 0.000 3.226 113 V HA 0.486 4.606 4.120 -0.000 0.000 0.304 113 V C -0.861 175.241 176.094 0.013 0.000 1.336 113 V CA -0.643 61.666 62.300 0.016 0.000 1.066 113 V CB 2.827 34.661 31.823 0.019 0.000 1.087 113 V HN 0.895 nan 8.190 nan 0.000 0.451 114 T N 0.388 114.949 114.554 0.012 0.000 2.907 114 T HA 0.239 4.589 4.350 -0.000 0.000 0.298 114 T C 0.904 175.608 174.700 0.007 0.000 1.017 114 T CA 0.262 62.367 62.100 0.009 0.000 1.118 114 T CB 1.097 69.969 68.868 0.008 0.000 0.948 114 T HN 0.845 nan 8.240 nan 0.000 0.531 115 K N 1.497 121.900 120.400 0.005 0.000 2.034 115 K HA -0.209 4.111 4.320 -0.000 0.000 0.214 115 K C 0.320 176.920 176.600 0.001 0.000 1.051 115 K CA 1.596 57.884 56.287 0.002 0.000 0.931 115 K CB -0.184 32.316 32.500 -0.001 0.000 0.715 115 K HN 0.779 nan 8.250 nan 0.000 0.446 116 E N 0.799 121.000 120.200 0.001 0.000 2.373 116 E HA 0.003 4.353 4.350 -0.000 0.000 0.263 116 E C -0.701 175.902 176.600 0.005 0.000 1.073 116 E CA 0.155 56.556 56.400 0.001 0.000 0.894 116 E CB 0.616 30.317 29.700 0.000 0.000 1.008 116 E HN 0.357 nan 8.360 nan 0.000 0.420 117 Q N -0.701 119.102 119.800 0.006 0.000 2.468 117 Q HA -0.250 4.090 4.340 -0.000 0.000 0.289 117 Q C 0.276 176.284 176.000 0.012 0.000 1.299 117 Q CA 0.983 56.792 55.803 0.011 0.000 0.838 117 Q CB -2.236 26.509 28.738 0.013 0.000 1.195 117 Q HN 0.707 nan 8.270 nan 0.000 0.456 118 G N 0.882 109.687 108.800 0.008 0.000 2.937 118 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.160 118 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.160 118 G C 0.886 175.795 174.900 0.016 0.000 1.863 118 G CA 0.380 45.484 45.100 0.008 0.000 0.941 118 G HN 0.440 nan 8.290 nan 0.000 0.419 119 M N 1.054 120.661 119.600 0.012 0.000 2.229 119 M HA -0.053 4.427 4.480 -0.000 0.000 0.264 119 M C 2.564 178.887 176.300 0.038 0.000 1.063 119 M CA 1.904 57.221 55.300 0.027 0.000 1.114 119 M CB -0.358 32.252 32.600 0.016 0.000 1.387 119 M HN 0.597 nan 8.290 nan 0.000 0.420 120 E N -0.680 119.534 120.200 0.024 0.000 2.072 120 E HA -0.093 4.257 4.350 -0.000 0.000 0.190 120 E C 1.971 178.595 176.600 0.039 0.000 0.982 120 E CA 1.559 57.979 56.400 0.034 0.000 0.803 120 E CB -1.031 28.685 29.700 0.026 0.000 0.755 120 E HN 0.577 nan 8.360 nan 0.000 0.453 121 G N 1.499 110.317 108.800 0.030 0.000 2.422 121 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.218 121 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.218 121 G C 1.801 176.722 174.900 0.035 0.000 1.140 121 G CA 1.235 46.353 45.100 0.030 0.000 0.775 121 G HN 0.443 nan 8.290 nan 0.000 0.545 122 A N 0.918 123.761 122.820 0.039 0.000 1.877 122 A HA 0.006 4.326 4.320 -0.000 0.000 0.216 122 A C 2.415 180.033 177.584 0.056 0.000 1.186 122 A CA 1.452 53.516 52.037 0.045 0.000 0.620 122 A CB -0.404 18.625 19.000 0.048 0.000 0.822 122 A HN 0.301 nan 8.150 nan 0.000 0.443 123 R N -0.395 120.146 120.500 0.069 0.000 2.127 123 R HA -0.150 4.190 4.340 -0.000 0.000 0.238 123 R C 1.526 177.864 176.300 0.064 0.000 1.134 123 R CA 1.606 57.756 56.100 0.083 0.000 0.975 123 R CB -0.438 29.921 30.300 0.099 0.000 0.865 123 R HN 0.539 nan 8.270 nan 0.000 0.447 124 D N 0.729 121.160 120.400 0.052 0.000 2.075 124 D HA -0.139 4.501 4.640 -0.000 0.000 0.196 124 D C 1.899 178.222 176.300 0.037 0.000 0.985 124 D CA 0.714 54.739 54.000 0.042 0.000 0.834 124 D CB -0.426 40.395 40.800 0.036 0.000 0.987 124 D HN 0.030 nan 8.370 nan 0.000 0.452 125 L N 0.647 121.891 121.223 0.035 0.000 1.976 125 L HA -0.341 3.999 4.340 -0.000 0.000 0.223 125 L C 2.293 179.183 176.870 0.033 0.000 1.081 125 L CA 2.044 56.903 54.840 0.031 0.000 0.784 125 L CB -0.452 41.624 42.059 0.029 0.000 0.896 125 L HN 0.052 nan 8.230 nan 0.000 0.438 126 A N -0.523 122.320 122.820 0.039 0.000 1.896 126 A HA -0.300 4.019 4.320 -0.000 0.000 0.220 126 A C 2.151 179.757 177.584 0.037 0.000 1.206 126 A CA 2.126 54.187 52.037 0.040 0.000 0.647 126 A CB -1.199 17.831 19.000 0.051 0.000 0.828 126 A HN 0.539 nan 8.150 nan 0.000 0.455 127 L N 0.133 121.381 121.223 0.041 0.000 2.651 127 L HA -0.128 4.212 4.340 -0.000 0.000 0.236 127 L C 1.846 178.733 176.870 0.028 0.000 1.173 127 L CA 2.332 57.195 54.840 0.037 0.000 0.843 127 L CB -0.596 41.490 42.059 0.045 0.000 0.964 127 L HN 0.759 nan 8.230 nan 0.000 0.454 128 E N -1.529 118.686 120.200 0.025 0.000 2.514 128 E HA -0.096 4.254 4.350 -0.000 0.000 0.215 128 E C 1.872 178.484 176.600 0.019 0.000 0.946 128 E CA 0.046 56.458 56.400 0.021 0.000 1.038 128 E CB -0.458 29.254 29.700 0.019 0.000 1.069 128 E HN 0.388 nan 8.360 nan 0.000 0.503 129 M N 0.980 120.593 119.600 0.021 0.000 2.159 129 M HA 0.015 4.495 4.480 -0.000 0.000 0.263 129 M C 2.057 178.369 176.300 0.020 0.000 1.063 129 M CA 1.934 57.246 55.300 0.021 0.000 1.110 129 M CB -0.014 32.600 32.600 0.023 0.000 1.374 129 M HN 0.256 nan 8.290 nan 0.000 0.411 130 A N -0.424 122.408 122.820 0.020 0.000 2.067 130 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 130 A C 1.585 179.178 177.584 0.015 0.000 1.156 130 A CA 1.514 53.562 52.037 0.017 0.000 0.683 130 A CB -0.776 18.233 19.000 0.016 0.000 0.808 130 A HN 0.616 nan 8.150 nan 0.000 0.455 131 N N -0.752 117.956 118.700 0.015 0.000 2.333 131 N HA -0.039 4.701 4.740 -0.000 0.000 0.178 131 N C 1.819 177.337 175.510 0.012 0.000 1.018 131 N CA 0.501 53.559 53.050 0.012 0.000 0.882 131 N CB -0.093 38.401 38.487 0.012 0.000 0.984 131 N HN 0.392 nan 8.380 nan 0.000 0.434 132 R N -0.039 120.469 120.500 0.014 0.000 2.127 132 R HA -0.059 4.281 4.340 -0.000 0.000 0.238 132 R C 1.086 177.394 176.300 0.014 0.000 1.134 132 R CA 1.238 57.346 56.100 0.013 0.000 0.975 132 R CB -0.155 30.153 30.300 0.014 0.000 0.865 132 R HN 0.335 nan 8.270 nan 0.000 0.447 133 G N 1.111 109.920 108.800 0.015 0.000 2.148 133 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.203 133 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.203 133 G C 0.234 175.146 174.900 0.020 0.000 0.993 133 G CA 0.267 45.377 45.100 0.017 0.000 0.661 133 G HN 0.581 nan 8.290 nan 0.000 0.518 134 E N 0.150 120.363 120.200 0.021 0.000 2.349 134 E HA 0.500 4.850 4.350 -0.000 0.000 0.201 134 E C 0.724 177.341 176.600 0.028 0.000 1.087 134 E CA 0.114 56.528 56.400 0.024 0.000 1.128 134 E CB 0.173 29.886 29.700 0.022 0.000 1.188 134 E HN 1.708 nan 8.360 nan 0.000 0.445 135 G N 1.123 109.941 108.800 0.029 0.000 2.379 135 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.609 135 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.609 135 G C -1.330 173.583 174.900 0.022 0.000 1.484 135 G CA -1.058 44.061 45.100 0.033 0.000 0.921 135 G HN 0.012 nan 8.290 nan 0.000 0.658 136 K N 0.869 121.279 120.400 0.016 0.000 2.383 136 K HA 0.305 4.625 4.320 -0.000 0.000 0.286 136 K C 0.408 177.002 176.600 -0.009 0.000 1.051 136 K CA -0.534 55.752 56.287 -0.001 0.000 0.974 136 K CB 0.981 33.470 32.500 -0.018 0.000 0.968 136 K HN 0.569 nan 8.250 nan 0.000 0.475 137 L N 4.881 126.104 121.223 -0.001 0.000 2.439 137 L HA 0.072 4.412 4.340 -0.000 0.000 0.269 137 L C 0.957 177.821 176.870 -0.010 0.000 1.179 137 L CA 0.472 55.313 54.840 0.003 0.000 0.828 137 L CB 0.646 42.715 42.059 0.017 0.000 1.106 137 L HN 0.732 nan 8.230 nan 0.000 0.467 138 L N 1.247 122.462 121.223 -0.013 0.000 2.286 138 L HA 0.195 4.535 4.340 -0.000 0.000 0.203 138 L C 0.081 176.943 176.870 -0.013 0.000 1.068 138 L CA 0.223 55.045 54.840 -0.029 0.000 0.811 138 L CB -0.011 42.017 42.059 -0.051 0.000 0.989 138 L HN 0.806 nan 8.230 nan 0.000 0.467 139 D N 1.046 121.451 120.400 0.009 0.000 3.187 139 D HA -0.216 4.424 4.640 -0.000 0.000 0.244 139 D C 1.199 177.500 176.300 0.002 0.000 1.114 139 D CA 0.796 54.824 54.000 0.046 0.000 0.920 139 D CB -0.196 40.637 40.800 0.055 0.000 0.970 139 D HN 0.602 nan 8.370 nan 0.000 0.418 140 Q N 0.182 119.919 119.800 -0.105 0.000 2.291 140 Q HA -0.147 4.193 4.340 -0.000 0.000 0.205 140 Q C 1.482 177.309 176.000 -0.287 0.000 0.970 140 Q CA 1.070 56.728 55.803 -0.241 0.000 0.876 140 Q CB -0.240 28.275 28.738 -0.371 0.000 0.935 140 Q HN 0.510 nan 8.270 nan 0.000 0.455 141 F N 1.335 121.307 119.950 0.037 0.000 2.416 141 F HA 0.107 4.633 4.527 -0.000 0.000 0.296 141 F C 1.459 177.246 175.800 -0.021 0.000 1.099 141 F CA 0.550 58.550 58.000 0.001 0.000 1.427 141 F CB 0.150 39.140 39.000 -0.016 0.000 1.079 141 F HN 0.167 nan 8.300 nan 0.000 0.536 142 N N -0.716 118.070 118.700 0.142 0.000 2.177 142 N HA -0.002 4.738 4.740 -0.000 0.000 0.218 142 N C -0.247 175.287 175.510 0.040 0.000 1.182 142 N CA 0.106 53.202 53.050 0.075 0.000 0.882 142 N CB 0.056 38.581 38.487 0.063 0.000 1.052 142 N HN 0.058 nan 8.380 nan 0.000 0.519 143 N N 3.080 121.799 118.700 0.031 0.000 2.437 143 N HA 0.153 4.893 4.740 -0.000 0.000 0.243 143 N C -1.666 173.858 175.510 0.023 0.000 1.041 143 N CA -1.716 51.342 53.050 0.015 0.000 0.940 143 N CB 1.448 39.936 38.487 0.001 0.000 1.133 143 N HN -0.032 nan 8.380 nan 0.000 0.506 144 P HA -0.095 nan 4.420 nan 0.000 0.224 144 P C 0.161 177.498 177.300 0.062 0.000 1.142 144 P CA 0.921 64.032 63.100 0.019 0.000 0.778 144 P CB 0.516 32.198 31.700 -0.031 0.000 0.764 145 D N -0.875 119.560 120.400 0.060 0.000 2.317 145 D HA -0.103 4.537 4.640 -0.000 0.000 0.211 145 D C 1.800 178.174 176.300 0.125 0.000 0.966 145 D CA 0.497 54.572 54.000 0.125 0.000 0.876 145 D CB -0.597 40.249 40.800 0.078 0.000 0.927 145 D HN 0.150 nan 8.370 nan 0.000 0.519 146 N N 1.579 120.331 118.700 0.087 0.000 2.004 146 N HA -0.110 4.630 4.740 -0.000 0.000 0.196 146 N C -1.181 174.438 175.510 0.182 0.000 1.064 146 N CA 1.469 54.576 53.050 0.096 0.000 0.855 146 N CB -1.102 37.426 38.487 0.070 0.000 1.056 146 N HN 0.033 nan 8.380 nan 0.000 0.423 147 P HA -0.119 nan 4.420 nan 0.000 0.225 147 P C 1.160 178.627 177.300 0.278 0.000 1.148 147 P CA 0.904 64.172 63.100 0.280 0.000 0.779 147 P CB -0.338 31.478 31.700 0.193 0.000 0.780 148 Y N 1.537 121.894 120.300 0.095 0.000 2.293 148 Y HA -0.035 4.515 4.550 -0.000 0.000 0.291 148 Y C 2.456 178.404 175.900 0.081 0.000 1.137 148 Y CA 0.800 58.968 58.100 0.114 0.000 1.202 148 Y CB -1.094 37.404 38.460 0.064 0.000 0.990 148 Y HN -0.061 nan 8.280 nan 0.000 0.537 149 A N 0.046 122.809 122.820 -0.094 0.000 1.865 149 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 149 A C 2.074 179.452 177.584 -0.343 0.000 1.191 149 A CA 2.095 53.943 52.037 -0.315 0.000 0.623 149 A CB -1.132 17.627 19.000 -0.401 0.000 0.826 149 A HN 0.656 nan 8.150 nan 0.000 0.444 150 H N -3.068 115.995 119.070 -0.012 0.000 2.462 150 H HA -0.088 4.468 4.556 -0.000 0.000 0.292 150 H C 1.938 177.245 175.328 -0.034 0.000 1.049 150 H CA 1.647 57.684 56.048 -0.019 0.000 1.334 150 H CB -0.386 29.401 29.762 0.041 0.000 1.404 150 H HN 0.712 nan 8.280 nan 0.000 0.544 151 Y N 2.561 122.859 120.300 -0.002 0.000 2.293 151 Y HA -0.200 4.350 4.550 -0.000 0.000 0.291 151 Y C 2.512 178.314 175.900 -0.163 0.000 1.137 151 Y CA 1.876 59.967 58.100 -0.015 0.000 1.202 151 Y CB -0.074 38.444 38.460 0.096 0.000 0.990 151 Y HN 0.204 nan 8.280 nan 0.000 0.537 152 T N -4.519 109.797 114.554 -0.397 0.000 3.037 152 T HA 0.062 4.412 4.350 -0.000 0.000 0.252 152 T C 1.463 175.906 174.700 -0.428 0.000 1.073 152 T CA 0.987 62.775 62.100 -0.521 0.000 1.091 152 T CB -0.467 68.070 68.868 -0.551 0.000 0.935 152 T HN 0.448 nan 8.240 nan 0.000 0.488 153 T N -0.958 113.386 114.554 -0.350 0.000 3.330 153 T HA 0.106 4.456 4.350 -0.000 0.000 0.240 153 T C 2.060 176.619 174.700 -0.234 0.000 0.988 153 T CA 0.818 62.755 62.100 -0.271 0.000 1.253 153 T CB -0.739 68.001 68.868 -0.213 0.000 1.163 153 T HN 0.149 nan 8.240 nan 0.000 0.382 154 T N 1.946 116.413 114.554 -0.145 0.000 2.653 154 T HA -0.012 4.338 4.350 -0.000 0.000 0.268 154 T C 2.111 176.725 174.700 -0.144 0.000 1.035 154 T CA 1.900 63.977 62.100 -0.039 0.000 1.154 154 T CB -1.213 67.768 68.868 0.189 0.000 0.862 154 T HN 0.621 nan 8.240 nan 0.000 0.441 155 G N 2.277 110.912 108.800 -0.274 0.000 2.464 155 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.214 155 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.214 155 G C -0.678 173.812 174.900 -0.683 0.000 1.218 155 G CA 0.611 45.465 45.100 -0.410 0.000 0.794 155 G HN 0.387 nan 8.290 nan 0.000 0.542 156 P HA -0.087 nan 4.420 nan 0.000 0.217 156 P C 1.550 178.691 177.300 -0.265 0.000 1.148 156 P CA 1.434 63.953 63.100 -0.968 0.000 0.834 156 P CB 0.000 31.219 31.700 -0.802 0.000 0.783 157 E N -0.893 119.175 120.200 -0.221 0.000 2.047 157 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 157 E C 2.007 178.587 176.600 -0.033 0.000 0.987 157 E CA 0.862 57.206 56.400 -0.094 0.000 0.799 157 E CB -0.506 29.148 29.700 -0.078 0.000 0.752 157 E HN 0.238 nan 8.360 nan 0.000 0.449 158 I N 0.455 121.019 120.570 -0.008 0.000 2.226 158 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 158 I C 2.308 178.481 176.117 0.094 0.000 1.100 158 I CA 0.878 62.207 61.300 0.048 0.000 1.374 158 I CB -0.267 37.786 38.000 0.087 0.000 1.057 158 I HN 0.380 nan 8.210 nan 0.000 0.413 159 W N 1.634 122.915 121.300 -0.032 0.000 2.355 159 W HA -0.253 4.407 4.660 -0.000 0.000 0.309 159 W C 2.531 179.040 176.519 -0.017 0.000 1.206 159 W CA 1.540 58.908 57.345 0.039 0.000 1.284 159 W CB -0.189 29.413 29.460 0.238 0.000 1.145 159 W HN 0.222 nan 8.180 nan 0.000 0.502 160 Q N 0.797 120.619 119.800 0.037 0.000 2.050 160 Q HA -0.246 4.094 4.340 -0.000 0.000 0.202 160 Q C 2.090 177.995 176.000 -0.158 0.000 0.980 160 Q CA 1.906 57.662 55.803 -0.079 0.000 0.840 160 Q CB -0.653 28.074 28.738 -0.018 0.000 0.898 160 Q HN 0.482 nan 8.270 nan 0.000 0.424 161 Q N -0.448 119.270 119.800 -0.138 0.000 2.224 161 Q HA -0.082 4.258 4.340 -0.000 0.000 0.203 161 Q C 1.627 177.436 176.000 -0.318 0.000 0.970 161 Q CA 1.740 57.434 55.803 -0.182 0.000 0.865 161 Q CB 0.140 28.799 28.738 -0.132 0.000 0.922 161 Q HN 0.534 nan 8.270 nan 0.000 0.445 162 T N -4.336 110.005 114.554 -0.354 0.000 3.069 162 T HA 0.297 4.647 4.350 -0.000 0.000 0.252 162 T C 1.227 175.670 174.700 -0.428 0.000 1.053 162 T CA 0.245 62.069 62.100 -0.460 0.000 0.964 162 T CB 0.617 69.245 68.868 -0.400 0.000 1.005 162 T HN 0.346 nan 8.240 nan 0.000 0.532 163 G N 1.172 109.717 108.800 -0.426 0.000 2.225 163 G HA2 0.059 4.019 3.960 -0.000 0.000 0.267 163 G HA3 0.059 4.019 3.960 -0.000 0.000 0.267 163 G C 1.121 175.652 174.900 -0.614 0.000 1.024 163 G CA 0.365 45.212 45.100 -0.421 0.000 0.784 163 G HN 1.768 nan 8.290 nan 0.000 0.507 164 G N -1.305 106.857 108.800 -1.065 0.000 2.162 164 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.260 164 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.260 164 G C 0.997 175.466 174.900 -0.718 0.000 0.976 164 G CA 1.221 45.345 45.100 -1.627 0.000 0.655 164 G HN 0.954 nan 8.290 nan 0.000 0.533 165 R N -0.498 119.747 120.500 -0.425 0.000 2.299 165 R HA 0.331 4.671 4.340 -0.000 0.000 0.197 165 R C 1.613 177.871 176.300 -0.070 0.000 0.971 165 R CA 0.049 56.037 56.100 -0.186 0.000 1.030 165 R CB 0.241 30.451 30.300 -0.150 0.000 0.932 165 R HN 0.613 nan 8.270 nan 0.000 0.477 166 I N 1.508 122.044 120.570 -0.057 0.000 2.752 166 I HA -0.154 4.016 4.170 -0.000 0.000 0.287 166 I C 1.290 177.505 176.117 0.162 0.000 1.188 166 I CA 1.021 62.378 61.300 0.095 0.000 1.427 166 I CB 1.042 39.143 38.000 0.169 0.000 1.365 166 I HN 0.183 nan 8.210 nan 0.000 0.585 167 T N 2.165 116.840 114.554 0.202 0.000 2.989 167 T HA 0.246 4.596 4.350 -0.000 0.000 0.250 167 T C 0.122 174.833 174.700 0.019 0.000 0.981 167 T CA -0.121 62.069 62.100 0.150 0.000 0.980 167 T CB -0.002 69.008 68.868 0.237 0.000 1.133 167 T HN 0.673 nan 8.240 nan 0.000 0.489 168 H N -0.045 119.123 119.070 0.164 0.000 2.717 168 H HA 0.682 5.238 4.556 -0.000 0.000 0.366 168 H C -1.931 173.545 175.328 0.247 0.000 1.132 168 H CA -1.255 54.898 56.048 0.175 0.000 1.180 168 H CB 1.660 31.494 29.762 0.121 0.000 1.678 168 H HN 0.255 nan 8.280 nan 0.000 0.537 169 F N 2.728 122.798 119.950 0.200 0.000 2.507 169 F HA 0.627 5.154 4.527 -0.000 0.000 0.325 169 F C -1.484 174.401 175.800 0.142 0.000 1.116 169 F CA -0.817 57.278 58.000 0.158 0.000 0.930 169 F CB 1.143 40.225 39.000 0.137 0.000 1.146 169 F HN 0.311 nan 8.300 nan 0.000 0.447 170 V N 4.851 124.396 119.914 -0.614 0.000 2.444 170 V HA 0.584 4.704 4.120 -0.000 0.000 0.294 170 V C -0.758 174.938 176.094 -0.663 0.000 1.022 170 V CA -0.612 61.436 62.300 -0.420 0.000 0.850 170 V CB 1.459 33.172 31.823 -0.183 0.000 0.992 170 V HN 0.804 nan 8.190 nan 0.000 0.426 171 S N 3.474 118.922 115.700 -0.420 0.000 2.672 171 S HA 0.535 5.005 4.470 -0.000 0.000 0.291 171 S C -0.201 174.346 174.600 -0.089 0.000 1.145 171 S CA -0.466 57.573 58.200 -0.269 0.000 1.013 171 S CB 1.592 64.706 63.200 -0.144 0.000 1.017 171 S HN 0.705 nan 8.310 nan 0.000 0.487 172 S N 4.848 120.509 115.700 -0.065 0.000 2.568 172 S HA 0.311 4.781 4.470 -0.000 0.000 0.282 172 S C -0.060 174.550 174.600 0.016 0.000 1.338 172 S CA -0.030 58.157 58.200 -0.022 0.000 1.045 172 S CB 0.183 63.366 63.200 -0.028 0.000 0.873 172 S HN 0.767 nan 8.310 nan 0.000 0.516 173 M N 2.725 122.348 119.600 0.038 0.000 2.167 173 M HA 0.399 4.879 4.480 -0.000 0.000 0.333 173 M C 0.952 177.334 176.300 0.136 0.000 1.030 173 M CA -0.442 54.913 55.300 0.091 0.000 0.963 173 M CB 1.691 34.345 32.600 0.091 0.000 1.589 173 M HN 0.876 nan 8.290 nan 0.000 0.431 174 G N 0.482 109.398 108.800 0.193 0.000 2.487 174 G HA2 0.005 3.965 3.960 -0.000 0.000 0.212 174 G HA3 0.005 3.965 3.960 -0.000 0.000 0.212 174 G C 1.141 176.360 174.900 0.533 0.000 1.988 174 G CA 0.594 45.857 45.100 0.271 0.000 0.724 174 G HN 0.611 nan 8.290 nan 0.000 0.755 175 T N -2.515 112.248 114.554 0.349 0.000 3.035 175 T HA 0.097 4.447 4.350 -0.000 0.000 0.268 175 T C 1.477 176.312 174.700 0.224 0.000 1.109 175 T CA 2.174 64.460 62.100 0.309 0.000 1.119 175 T CB -0.249 68.596 68.868 -0.038 0.000 0.900 175 T HN 0.607 nan 8.240 nan 0.000 0.503 176 T N -0.787 113.877 114.554 0.183 0.000 5.686 176 T HA -0.165 4.185 4.350 -0.000 0.000 0.270 176 T C 1.318 176.106 174.700 0.147 0.000 2.206 176 T CA 1.276 63.454 62.100 0.129 0.000 3.748 176 T CB -1.890 66.983 68.868 0.008 0.000 0.697 176 T HN 0.743 nan 8.240 nan 0.000 1.085 177 G N -0.080 108.791 108.800 0.118 0.000 2.408 177 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.217 177 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.217 177 G C 1.400 176.323 174.900 0.039 0.000 1.150 177 G CA 1.814 46.999 45.100 0.141 0.000 0.776 177 G HN 0.602 nan 8.290 nan 0.000 0.542 178 T N 0.974 115.379 114.554 -0.249 0.000 2.674 178 T HA -0.094 4.256 4.350 -0.000 0.000 0.265 178 T C 2.272 176.939 174.700 -0.055 0.000 1.039 178 T CA 1.065 62.784 62.100 -0.634 0.000 1.150 178 T CB -0.167 68.457 68.868 -0.407 0.000 0.864 178 T HN 0.223 nan 8.240 nan 0.000 0.427 179 I N 0.615 121.269 120.570 0.140 0.000 2.315 179 I HA -0.202 3.968 4.170 -0.000 0.000 0.248 179 I C 2.395 178.647 176.117 0.224 0.000 1.117 179 I CA 1.200 62.688 61.300 0.313 0.000 1.404 179 I CB -0.214 37.975 38.000 0.314 0.000 1.071 179 I HN 0.248 nan 8.210 nan 0.000 0.419 180 T N 0.268 114.943 114.554 0.202 0.000 2.622 180 T HA -0.144 4.206 4.350 -0.000 0.000 0.266 180 T C 1.681 176.463 174.700 0.135 0.000 1.047 180 T CA 1.576 63.777 62.100 0.169 0.000 1.159 180 T CB -0.867 68.111 68.868 0.183 0.000 0.863 180 T HN 0.600 nan 8.240 nan 0.000 0.422 181 G N 0.534 109.437 108.800 0.171 0.000 2.422 181 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.218 181 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.218 181 G C 1.690 176.721 174.900 0.218 0.000 1.140 181 G CA 0.709 45.951 45.100 0.237 0.000 0.775 181 G HN 0.432 nan 8.290 nan 0.000 0.545 182 V N 0.571 120.532 119.914 0.078 0.000 2.379 182 V HA -0.130 3.990 4.120 -0.000 0.000 0.245 182 V C 2.994 179.064 176.094 -0.039 0.000 1.044 182 V CA 2.042 64.281 62.300 -0.101 0.000 1.036 182 V CB -0.078 31.382 31.823 -0.606 0.000 0.664 182 V HN 0.483 nan 8.190 nan 0.000 0.453 183 S N -0.098 115.605 115.700 0.004 0.000 2.353 183 S HA -0.297 4.173 4.470 -0.000 0.000 0.222 183 S C 2.207 176.832 174.600 0.041 0.000 1.035 183 S CA 2.141 60.361 58.200 0.032 0.000 1.025 183 S CB -0.368 62.873 63.200 0.069 0.000 0.902 183 S HN 0.499 nan 8.310 nan 0.000 0.440 184 R N -0.761 119.782 120.500 0.073 0.000 2.134 184 R HA -0.195 4.145 4.340 -0.000 0.000 0.248 184 R C 2.131 178.538 176.300 0.177 0.000 1.143 184 R CA 2.319 58.460 56.100 0.069 0.000 0.957 184 R CB -0.654 29.655 30.300 0.015 0.000 0.867 184 R HN 0.593 nan 8.270 nan 0.000 0.441 185 F N -0.168 119.885 119.950 0.171 0.000 2.206 185 F HA -0.107 4.420 4.527 -0.000 0.000 0.298 185 F C 1.936 177.650 175.800 -0.143 0.000 1.090 185 F CA 1.028 59.069 58.000 0.069 0.000 1.323 185 F CB 0.031 38.985 39.000 -0.077 0.000 1.028 185 F HN -0.004 nan 8.300 nan 0.000 0.492 186 M N 0.424 119.942 119.600 -0.137 0.000 2.175 186 M HA -0.101 4.379 4.480 -0.000 0.000 0.264 186 M C 2.096 178.205 176.300 -0.317 0.000 1.063 186 M CA 1.299 56.434 55.300 -0.275 0.000 1.119 186 M CB -1.127 31.422 32.600 -0.085 0.000 1.377 186 M HN 0.137 nan 8.290 nan 0.000 0.415 187 R N 0.504 120.883 120.500 -0.201 0.000 2.152 187 R HA -0.112 4.228 4.340 -0.000 0.000 0.232 187 R C 1.588 177.750 176.300 -0.230 0.000 1.117 187 R CA 0.928 56.925 56.100 -0.171 0.000 0.981 187 R CB -0.630 29.605 30.300 -0.107 0.000 0.870 187 R HN 0.593 nan 8.270 nan 0.000 0.451 188 E N 0.799 120.806 120.200 -0.321 0.000 2.516 188 E HA -0.060 4.290 4.350 -0.000 0.000 0.199 188 E C 0.183 176.526 176.600 -0.429 0.000 1.069 188 E CA 0.351 56.548 56.400 -0.338 0.000 0.876 188 E CB 0.196 29.686 29.700 -0.349 0.000 0.843 188 E HN 0.235 nan 8.360 nan 0.000 0.530 189 Q N -0.113 119.369 119.800 -0.530 0.000 2.212 189 Q HA 0.129 4.469 4.340 -0.000 0.000 0.238 189 Q C 1.272 177.111 176.000 -0.269 0.000 0.955 189 Q CA -0.089 55.387 55.803 -0.546 0.000 0.906 189 Q CB 1.520 29.672 28.738 -0.977 0.000 1.215 189 Q HN 0.059 nan 8.270 nan 0.000 0.478 190 S N 1.101 116.711 115.700 -0.149 0.000 2.338 190 S HA -0.138 4.332 4.470 -0.000 0.000 0.218 190 S C 0.592 175.180 174.600 -0.020 0.000 1.032 190 S CA 0.949 59.117 58.200 -0.054 0.000 0.999 190 S CB -0.416 62.785 63.200 0.002 0.000 0.905 190 S HN 0.586 nan 8.310 nan 0.000 0.439 191 K N 3.718 124.147 120.400 0.047 0.000 2.258 191 K HA 0.466 4.786 4.320 -0.000 0.000 0.264 191 K C -2.762 173.858 176.600 0.033 0.000 1.007 191 K CA -1.671 54.658 56.287 0.070 0.000 0.941 191 K CB -0.480 32.105 32.500 0.141 0.000 0.966 191 K HN 0.144 nan 8.250 nan 0.000 0.480 192 P HA 0.151 nan 4.420 nan 0.000 0.282 192 P C -1.079 176.227 177.300 0.010 0.000 1.249 192 P CA -0.665 62.431 63.100 -0.007 0.000 0.806 192 P CB 1.186 32.877 31.700 -0.014 0.000 0.984 193 V N 2.108 122.018 119.914 -0.007 0.000 2.482 193 V HA 0.223 4.343 4.120 -0.000 0.000 0.295 193 V C 0.252 176.333 176.094 -0.021 0.000 1.026 193 V CA -0.436 61.871 62.300 0.012 0.000 0.856 193 V CB 1.758 33.627 31.823 0.076 0.000 1.001 193 V HN 0.533 nan 8.190 nan 0.000 0.424 194 T N 6.480 120.964 114.554 -0.116 0.000 2.851 194 T HA 0.448 4.798 4.350 -0.000 0.000 0.298 194 T C -0.076 174.664 174.700 0.067 0.000 0.977 194 T CA 0.005 62.053 62.100 -0.088 0.000 1.126 194 T CB 0.338 69.038 68.868 -0.279 0.000 0.916 194 T HN 0.285 nan 8.240 nan 0.000 0.529 195 I N 3.834 124.475 120.570 0.120 0.000 2.377 195 I HA 0.384 4.554 4.170 -0.000 0.000 0.293 195 I C -0.152 176.079 176.117 0.190 0.000 0.987 195 I CA -0.979 60.452 61.300 0.219 0.000 1.185 195 I CB 1.387 39.511 38.000 0.207 0.000 1.341 195 I HN 0.298 nan 8.210 nan 0.000 0.455 196 V N 5.417 125.443 119.914 0.188 0.000 2.380 196 V HA 0.567 4.687 4.120 -0.000 0.000 0.286 196 V C 0.581 176.725 176.094 0.083 0.000 1.015 196 V CA -0.653 61.722 62.300 0.124 0.000 0.834 196 V CB 1.463 33.350 31.823 0.108 0.000 1.009 196 V HN 0.914 nan 8.190 nan 0.000 0.428 197 G N 4.664 113.531 108.800 0.111 0.000 2.420 197 G HA2 0.698 4.658 3.960 -0.000 0.000 0.284 197 G HA3 0.698 4.658 3.960 -0.000 0.000 0.284 197 G C -0.812 174.122 174.900 0.056 0.000 1.177 197 G CA -0.470 44.688 45.100 0.096 0.000 0.841 197 G HN 0.575 nan 8.290 nan 0.000 0.527 198 L N 0.703 121.943 121.223 0.028 0.000 2.354 198 L HA 0.629 4.969 4.340 -0.000 0.000 0.269 198 L C -0.055 176.822 176.870 0.011 0.000 1.005 198 L CA -0.887 53.961 54.840 0.013 0.000 0.819 198 L CB 2.217 44.268 42.059 -0.013 0.000 1.311 198 L HN 0.757 nan 8.230 nan 0.000 0.423 199 Q N 1.224 121.026 119.800 0.004 0.000 2.456 199 Q HA 0.643 4.983 4.340 -0.000 0.000 0.284 199 Q C -2.912 173.073 176.000 -0.024 0.000 1.061 199 Q CA -2.206 53.587 55.803 -0.017 0.000 0.799 199 Q CB 2.213 30.945 28.738 -0.010 0.000 1.445 199 Q HN 0.195 nan 8.270 nan 0.000 0.411 200 P HA 0.009 nan 4.420 nan 0.000 0.272 200 P C -0.590 176.700 177.300 -0.018 0.000 1.230 200 P CA 0.001 63.081 63.100 -0.033 0.000 0.788 200 P CB 0.646 32.312 31.700 -0.056 0.000 0.949 201 E N 0.414 120.619 120.200 0.008 0.000 2.435 201 E HA -0.066 4.284 4.350 -0.000 0.000 0.254 201 E C 1.352 177.948 176.600 -0.008 0.000 1.289 201 E CA -0.038 56.365 56.400 0.005 0.000 0.983 201 E CB 0.289 30.000 29.700 0.018 0.000 1.010 201 E HN 0.387 nan 8.360 nan 0.000 0.509 202 E N -0.059 120.131 120.200 -0.017 0.000 2.058 202 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 202 E C 1.629 178.216 176.600 -0.022 0.000 0.997 202 E CA 1.439 57.824 56.400 -0.024 0.000 0.801 202 E CB -0.157 29.528 29.700 -0.026 0.000 0.746 202 E HN 0.617 nan 8.360 nan 0.000 0.450 203 G N -0.080 108.717 108.800 -0.005 0.000 3.042 203 G HA2 0.016 3.976 3.960 -0.000 0.000 0.212 203 G HA3 0.016 3.976 3.960 -0.000 0.000 0.212 203 G C 0.209 175.117 174.900 0.013 0.000 1.166 203 G CA -0.246 44.856 45.100 0.003 0.000 0.767 203 G HN 0.060 nan 8.290 nan 0.000 0.546 204 S N 0.611 116.323 115.700 0.020 0.000 2.565 204 S HA 0.498 4.968 4.470 -0.000 0.000 0.274 204 S C 0.143 174.724 174.600 -0.032 0.000 1.309 204 S CA -0.461 57.745 58.200 0.011 0.000 1.043 204 S CB 1.430 64.649 63.200 0.032 0.000 0.939 204 S HN 0.344 nan 8.310 nan 0.000 0.504 205 S N 2.449 118.125 115.700 -0.041 0.000 2.478 205 S HA 0.660 5.130 4.470 -0.000 0.000 0.312 205 S C -0.601 173.970 174.600 -0.048 0.000 1.094 205 S CA -0.780 57.389 58.200 -0.050 0.000 1.081 205 S CB 0.433 63.606 63.200 -0.044 0.000 1.007 205 S HN 0.599 nan 8.310 nan 0.000 0.475 206 I N 3.444 123.984 120.570 -0.049 0.000 2.493 206 I HA 0.276 4.446 4.170 -0.000 0.000 0.279 206 I C -2.006 174.105 176.117 -0.011 0.000 1.045 206 I CA -2.405 58.872 61.300 -0.039 0.000 1.106 206 I CB 2.144 40.112 38.000 -0.054 0.000 1.216 206 I HN 0.365 nan 8.210 nan 0.000 0.459 207 P HA -0.246 nan 4.420 nan 0.000 0.222 207 P C 1.560 178.890 177.300 0.051 0.000 1.159 207 P CA 1.790 64.930 63.100 0.066 0.000 0.920 207 P CB 0.220 32.031 31.700 0.184 0.000 0.793 208 G N -1.394 107.449 108.800 0.072 0.000 2.572 208 G HA2 0.069 4.029 3.960 -0.000 0.000 0.216 208 G HA3 0.069 4.029 3.960 -0.000 0.000 0.216 208 G C 0.775 175.694 174.900 0.032 0.000 1.133 208 G CA 0.286 45.422 45.100 0.060 0.000 0.791 208 G HN 0.399 nan 8.290 nan 0.000 0.538 209 I N -3.017 117.546 120.570 -0.012 0.000 3.264 209 I HA 0.919 5.089 4.170 -0.000 0.000 0.309 209 I C -0.569 175.447 176.117 -0.169 0.000 1.099 209 I CA -1.845 59.422 61.300 -0.055 0.000 0.989 209 I CB 2.419 40.395 38.000 -0.040 0.000 1.250 209 I HN 0.104 nan 8.210 nan 0.000 0.478 210 R N 0.682 120.997 120.500 -0.307 0.000 2.712 210 R HA 0.493 4.833 4.340 -0.000 0.000 0.272 210 R C -1.526 174.480 176.300 -0.490 0.000 1.032 210 R CA -1.090 54.745 56.100 -0.442 0.000 0.874 210 R CB 1.130 31.042 30.300 -0.647 0.000 1.256 210 R HN 0.604 nan 8.270 nan 0.000 0.468 211 R N 1.104 121.391 120.500 -0.355 0.000 2.343 211 R HA 0.089 4.429 4.340 -0.000 0.000 0.326 211 R C -0.879 175.253 176.300 -0.280 0.000 1.055 211 R CA 0.213 56.174 56.100 -0.231 0.000 0.961 211 R CB 0.366 30.587 30.300 -0.132 0.000 0.978 211 R HN 0.465 nan 8.270 nan 0.000 0.443 212 W N 5.353 126.612 121.300 -0.069 0.000 2.332 212 W HA 0.241 4.901 4.660 -0.000 0.000 0.306 212 W C -1.640 174.868 176.519 -0.018 0.000 1.149 212 W CA -2.080 55.226 57.345 -0.064 0.000 1.271 212 W CB 0.757 30.155 29.460 -0.103 0.000 1.243 212 W HN 0.347 nan 8.180 nan 0.000 0.459 213 P HA -0.012 nan 4.420 nan 0.000 0.264 213 P C 0.804 178.256 177.300 0.252 0.000 1.193 213 P CA 0.364 63.589 63.100 0.208 0.000 0.763 213 P CB 0.633 32.448 31.700 0.191 0.000 0.810 214 T N -0.216 114.448 114.554 0.183 0.000 3.139 214 T HA -0.103 4.247 4.350 -0.000 0.000 0.267 214 T C 0.999 175.775 174.700 0.127 0.000 1.164 214 T CA 1.016 63.211 62.100 0.157 0.000 1.075 214 T CB -0.427 68.517 68.868 0.126 0.000 0.904 214 T HN 0.500 nan 8.240 nan 0.000 0.540 215 E N 0.207 120.499 120.200 0.154 0.000 2.099 215 E HA 0.051 4.401 4.350 -0.000 0.000 0.191 215 E C 1.038 177.621 176.600 -0.027 0.000 0.962 215 E CA 0.539 56.967 56.400 0.045 0.000 0.826 215 E CB -0.101 29.605 29.700 0.011 0.000 0.788 215 E HN 0.525 nan 8.360 nan 0.000 0.461 216 Y N 1.324 121.644 120.300 0.034 0.000 2.578 216 Y HA 0.094 4.644 4.550 -0.000 0.000 0.297 216 Y C 0.574 176.382 175.900 -0.152 0.000 1.176 216 Y CA -0.079 58.024 58.100 0.004 0.000 1.315 216 Y CB -0.375 38.150 38.460 0.109 0.000 1.031 216 Y HN -0.068 nan 8.280 nan 0.000 0.524 217 L N 2.158 123.343 121.223 -0.063 0.000 2.605 217 L HA -0.104 4.236 4.340 -0.000 0.000 0.296 217 L C -1.818 174.759 176.870 -0.488 0.000 1.255 217 L CA -1.255 53.356 54.840 -0.381 0.000 0.879 217 L CB -0.224 41.788 42.059 -0.078 0.000 1.124 217 L HN -0.014 nan 8.230 nan 0.000 0.507 218 P HA -0.065 nan 4.420 nan 0.000 0.266 218 P C 0.687 177.927 177.300 -0.099 0.000 1.186 218 P CA 0.283 63.169 63.100 -0.355 0.000 0.767 218 P CB 0.541 32.094 31.700 -0.245 0.000 0.820 219 G N 1.764 110.548 108.800 -0.027 0.000 2.679 219 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.212 219 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.212 219 G C 1.055 175.972 174.900 0.028 0.000 1.137 219 G CA 0.230 45.330 45.100 -0.000 0.000 0.787 219 G HN 0.654 nan 8.290 nan 0.000 0.534 220 I N -3.627 116.980 120.570 0.061 0.000 3.226 220 I HA 0.399 4.569 4.170 -0.000 0.000 0.277 220 I C 0.749 176.936 176.117 0.118 0.000 1.243 220 I CA -0.653 60.692 61.300 0.075 0.000 1.459 220 I CB -0.034 38.019 38.000 0.089 0.000 1.093 220 I HN -0.097 nan 8.210 nan 0.000 0.453 221 F N 3.764 123.681 119.950 -0.054 0.000 2.471 221 F HA 0.373 4.900 4.527 -0.000 0.000 0.353 221 F C 0.174 175.950 175.800 -0.040 0.000 1.113 221 F CA -0.720 57.250 58.000 -0.051 0.000 1.262 221 F CB 0.374 39.314 39.000 -0.100 0.000 1.146 221 F HN 0.043 nan 8.300 nan 0.000 0.578 222 N N 4.089 122.362 118.700 -0.712 0.000 2.577 222 N HA 0.313 5.053 4.740 -0.000 0.000 0.275 222 N C 0.156 175.131 175.510 -0.892 0.000 1.091 222 N CA 0.117 52.821 53.050 -0.577 0.000 0.843 222 N CB 1.419 39.733 38.487 -0.287 0.000 1.295 222 N HN 0.689 nan 8.380 nan 0.000 0.530 223 A N 2.024 124.340 122.820 -0.841 0.000 2.076 223 A HA -0.137 4.183 4.320 -0.000 0.000 0.220 223 A C 1.723 179.138 177.584 -0.282 0.000 1.160 223 A CA 1.913 53.587 52.037 -0.604 0.000 0.653 223 A CB -0.412 18.470 19.000 -0.198 0.000 0.801 223 A HN 0.706 nan 8.150 nan 0.000 0.455 224 S N -1.112 114.449 115.700 -0.232 0.000 2.603 224 S HA 0.235 4.705 4.470 -0.000 0.000 0.220 224 S C 1.267 175.803 174.600 -0.106 0.000 0.967 224 S CA 0.433 58.557 58.200 -0.126 0.000 0.920 224 S CB -0.307 62.831 63.200 -0.103 0.000 0.773 224 S HN 0.457 nan 8.310 nan 0.000 0.529 225 L N 0.832 121.970 121.223 -0.143 0.000 2.513 225 L HA 0.335 4.675 4.340 -0.000 0.000 0.222 225 L C -0.221 176.655 176.870 0.010 0.000 1.096 225 L CA 0.039 54.837 54.840 -0.070 0.000 0.857 225 L CB 0.550 42.560 42.059 -0.082 0.000 1.026 225 L HN 0.208 nan 8.230 nan 0.000 0.469 226 V N 0.201 120.129 119.914 0.023 0.000 2.347 226 V HA 0.125 4.245 4.120 -0.000 0.000 0.280 226 V C 0.260 176.407 176.094 0.088 0.000 1.021 226 V CA -0.501 61.869 62.300 0.116 0.000 0.847 226 V CB 1.434 33.394 31.823 0.229 0.000 0.990 226 V HN 0.088 nan 8.190 nan 0.000 0.444 227 D N 3.129 123.581 120.400 0.087 0.000 2.183 227 D HA -0.026 4.614 4.640 -0.000 0.000 0.203 227 D C 0.738 177.085 176.300 0.078 0.000 0.969 227 D CA 1.095 55.135 54.000 0.066 0.000 0.842 227 D CB 0.455 41.289 40.800 0.056 0.000 0.957 227 D HN 0.890 nan 8.370 nan 0.000 0.484 228 E N -1.433 118.827 120.200 0.099 0.000 2.412 228 E HA 0.538 4.888 4.350 -0.000 0.000 0.279 228 E C -1.490 175.174 176.600 0.107 0.000 0.984 228 E CA -0.940 55.517 56.400 0.095 0.000 0.788 228 E CB 2.121 31.873 29.700 0.087 0.000 1.277 228 E HN -0.284 nan 8.360 nan 0.000 0.455 229 V N 2.316 122.287 119.914 0.095 0.000 2.419 229 V HA 0.290 4.410 4.120 -0.000 0.000 0.287 229 V C -0.438 175.695 176.094 0.064 0.000 1.017 229 V CA -0.605 61.750 62.300 0.091 0.000 0.844 229 V CB 0.809 32.698 31.823 0.110 0.000 1.011 229 V HN 0.548 nan 8.190 nan 0.000 0.429 230 L N 3.150 124.404 121.223 0.051 0.000 2.399 230 L HA 0.666 5.006 4.340 -0.000 0.000 0.265 230 L C -0.323 176.562 176.870 0.025 0.000 1.089 230 L CA -0.617 54.243 54.840 0.034 0.000 0.802 230 L CB 0.996 43.072 42.059 0.028 0.000 1.180 230 L HN 0.432 nan 8.230 nan 0.000 0.454 231 D N 1.322 121.733 120.400 0.017 0.000 2.228 231 D HA 0.577 5.217 4.640 -0.000 0.000 0.247 231 D C -0.589 175.719 176.300 0.013 0.000 0.995 231 D CA -0.131 53.876 54.000 0.012 0.000 0.903 231 D CB 2.344 43.148 40.800 0.007 0.000 1.205 231 D HN 0.087 nan 8.370 nan 0.000 0.459 232 I N 1.360 121.939 120.570 0.016 0.000 2.468 232 I HA 0.084 4.254 4.170 -0.000 0.000 0.285 232 I C -0.019 176.138 176.117 0.067 0.000 1.039 232 I CA -0.468 60.847 61.300 0.025 0.000 1.074 232 I CB 1.278 39.275 38.000 -0.006 0.000 1.228 232 I HN 0.397 nan 8.210 nan 0.000 0.436 233 H N 5.350 124.398 119.070 -0.037 0.000 2.848 233 H HA -0.000 4.556 4.556 -0.000 0.000 0.341 233 H C 1.113 176.412 175.328 -0.048 0.000 1.060 233 H CA 0.382 56.407 56.048 -0.039 0.000 1.444 233 H CB 1.437 31.179 29.762 -0.034 0.000 1.446 233 H HN 0.669 nan 8.280 nan 0.000 0.583 234 Q N 4.255 123.969 119.800 -0.143 0.000 2.062 234 Q HA -0.241 4.099 4.340 -0.000 0.000 0.209 234 Q C 2.174 177.984 176.000 -0.317 0.000 0.996 234 Q CA 1.460 57.134 55.803 -0.215 0.000 0.859 234 Q CB 0.048 28.679 28.738 -0.179 0.000 0.920 234 Q HN 0.681 nan 8.270 nan 0.000 0.415 235 R N 0.234 120.383 120.500 -0.585 0.000 2.117 235 R HA -0.152 4.188 4.340 -0.000 0.000 0.243 235 R C 1.605 177.766 176.300 -0.230 0.000 1.143 235 R CA 1.715 57.568 56.100 -0.411 0.000 0.968 235 R CB -0.271 29.739 30.300 -0.484 0.000 0.863 235 R HN 0.514 nan 8.270 nan 0.000 0.444 236 D N -0.294 120.003 120.400 -0.172 0.000 2.183 236 D HA -0.065 4.574 4.640 -0.000 0.000 0.203 236 D C 1.692 177.936 176.300 -0.093 0.000 0.969 236 D CA 1.057 55.011 54.000 -0.077 0.000 0.842 236 D CB -0.044 40.751 40.800 -0.008 0.000 0.957 236 D HN 0.201 nan 8.370 nan 0.000 0.484 237 A N 1.327 124.079 122.820 -0.114 0.000 1.873 237 A HA -0.175 4.145 4.320 -0.000 0.000 0.215 237 A C 2.091 179.574 177.584 -0.168 0.000 1.186 237 A CA 1.219 53.181 52.037 -0.126 0.000 0.616 237 A CB -0.436 18.490 19.000 -0.123 0.000 0.823 237 A HN 0.138 nan 8.150 nan 0.000 0.442 238 E N -0.079 120.008 120.200 -0.189 0.000 2.106 238 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 238 E C 1.868 178.343 176.600 -0.207 0.000 0.984 238 E CA 1.263 57.524 56.400 -0.231 0.000 0.806 238 E CB -0.251 29.320 29.700 -0.215 0.000 0.750 238 E HN 0.742 nan 8.360 nan 0.000 0.458 239 N N -0.171 118.440 118.700 -0.149 0.000 2.106 239 N HA -0.108 4.632 4.740 -0.000 0.000 0.188 239 N C 1.743 177.199 175.510 -0.091 0.000 1.029 239 N CA 1.454 54.440 53.050 -0.106 0.000 0.848 239 N CB 0.013 38.455 38.487 -0.076 0.000 1.007 239 N HN 0.004 nan 8.380 nan 0.000 0.423 240 T N 1.216 115.716 114.554 -0.090 0.000 2.867 240 T HA -0.116 4.234 4.350 -0.000 0.000 0.268 240 T C 1.801 176.457 174.700 -0.073 0.000 1.057 240 T CA 0.770 62.829 62.100 -0.069 0.000 1.136 240 T CB -0.074 68.754 68.868 -0.066 0.000 0.874 240 T HN 0.278 nan 8.240 nan 0.000 0.466 241 M N 0.860 120.384 119.600 -0.127 0.000 2.123 241 M HA -0.063 4.417 4.480 -0.000 0.000 0.263 241 M C 2.360 178.624 176.300 -0.060 0.000 1.069 241 M CA 1.565 56.780 55.300 -0.142 0.000 1.133 241 M CB -0.113 32.305 32.600 -0.303 0.000 1.356 241 M HN 0.038 nan 8.290 nan 0.000 0.415 242 R N 0.134 120.556 120.500 -0.131 0.000 2.091 242 R HA -0.189 4.151 4.340 -0.000 0.000 0.238 242 R C 2.217 178.570 176.300 0.089 0.000 1.136 242 R CA 1.986 58.102 56.100 0.025 0.000 0.959 242 R CB -0.530 29.748 30.300 -0.036 0.000 0.856 242 R HN 0.586 nan 8.270 nan 0.000 0.437 243 E N 0.785 120.999 120.200 0.024 0.000 2.204 243 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 243 E C 1.918 178.542 176.600 0.040 0.000 0.989 243 E CA 0.649 57.064 56.400 0.024 0.000 0.824 243 E CB 0.098 29.795 29.700 -0.005 0.000 0.756 243 E HN 0.294 nan 8.360 nan 0.000 0.477 244 L N 0.204 121.458 121.223 0.051 0.000 2.056 244 L HA -0.140 4.200 4.340 -0.000 0.000 0.207 244 L C 2.593 179.524 176.870 0.101 0.000 1.078 244 L CA 1.092 55.967 54.840 0.059 0.000 0.749 244 L CB -0.376 41.712 42.059 0.049 0.000 0.901 244 L HN 0.169 nan 8.230 nan 0.000 0.433 245 A N -0.397 122.532 122.820 0.181 0.000 1.851 245 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 245 A C 2.287 179.930 177.584 0.098 0.000 1.195 245 A CA 2.078 54.236 52.037 0.201 0.000 0.622 245 A CB -0.995 18.209 19.000 0.340 0.000 0.831 245 A HN 0.183 nan 8.150 nan 0.000 0.444 246 V N -0.275 119.693 119.914 0.091 0.000 2.407 246 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 246 V C 2.542 178.651 176.094 0.026 0.000 1.055 246 V CA 2.318 64.647 62.300 0.047 0.000 1.049 246 V CB -0.745 31.106 31.823 0.047 0.000 0.662 246 V HN 0.537 nan 8.190 nan 0.000 0.455 247 R N -1.027 119.488 120.500 0.025 0.000 2.307 247 R HA 0.141 4.481 4.340 -0.000 0.000 0.200 247 R C 1.484 177.785 176.300 0.002 0.000 0.893 247 R CA 0.233 56.337 56.100 0.008 0.000 1.042 247 R CB 0.351 30.652 30.300 0.002 0.000 1.059 247 R HN 0.421 nan 8.270 nan 0.000 0.530 248 E N -0.633 119.574 120.200 0.012 0.000 2.572 248 E HA 0.136 4.486 4.350 -0.000 0.000 0.220 248 E C 0.815 177.423 176.600 0.015 0.000 0.945 248 E CA 0.498 56.900 56.400 0.003 0.000 1.070 248 E CB 1.553 31.253 29.700 -0.000 0.000 1.090 248 E HN 0.372 nan 8.360 nan 0.000 0.506 249 G N 2.061 110.878 108.800 0.028 0.000 2.168 249 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.263 249 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.263 249 G C 0.324 175.268 174.900 0.074 0.000 0.977 249 G CA 0.189 45.309 45.100 0.035 0.000 0.659 249 G HN 0.198 nan 8.290 nan 0.000 0.533 250 I N 0.786 121.411 120.570 0.092 0.000 2.301 250 I HA 0.436 4.606 4.170 -0.000 0.000 0.292 250 I C -0.239 176.001 176.117 0.205 0.000 1.046 250 I CA -0.860 60.511 61.300 0.118 0.000 1.282 250 I CB 0.519 38.562 38.000 0.071 0.000 1.409 250 I HN 0.074 nan 8.210 nan 0.000 0.484 251 F N 8.766 128.735 119.950 0.032 0.000 2.375 251 F HA 0.550 5.077 4.527 -0.000 0.000 0.361 251 F C 0.050 175.891 175.800 0.068 0.000 1.117 251 F CA -0.973 57.050 58.000 0.037 0.000 1.037 251 F CB 0.715 39.690 39.000 -0.041 0.000 1.192 251 F HN 0.636 nan 8.300 nan 0.000 0.452 252 C N 2.985 122.119 119.300 -0.277 0.000 3.321 252 C HA 0.936 5.396 4.460 -0.000 0.000 0.329 252 C C 0.454 175.243 174.990 -0.335 0.000 1.394 252 C CA -0.451 58.413 59.018 -0.257 0.000 1.291 252 C CB 1.087 28.763 27.740 -0.106 0.000 1.606 252 C HN 1.112 nan 8.230 nan 0.000 0.463 253 G N 0.418 108.937 108.800 -0.468 0.000 2.588 253 G HA2 0.449 4.409 3.960 -0.000 0.000 0.278 253 G HA3 0.449 4.409 3.960 -0.000 0.000 0.278 253 G C 0.730 175.225 174.900 -0.675 0.000 1.307 253 G CA 0.168 44.620 45.100 -1.080 0.000 1.016 253 G HN 1.273 nan 8.290 nan 0.000 0.503 254 V N 0.710 120.187 119.914 -0.729 0.000 2.358 254 V HA -0.183 3.937 4.120 -0.000 0.000 0.246 254 V C 3.243 179.207 176.094 -0.218 0.000 1.047 254 V CA 2.453 64.531 62.300 -0.370 0.000 1.035 254 V CB -0.672 31.002 31.823 -0.248 0.000 0.658 254 V HN 0.863 nan 8.190 nan 0.000 0.452 255 S N 0.657 116.262 115.700 -0.158 0.000 2.383 255 S HA -0.211 4.259 4.470 -0.000 0.000 0.229 255 S C 2.010 176.553 174.600 -0.096 0.000 1.030 255 S CA 1.836 59.982 58.200 -0.090 0.000 1.002 255 S CB -0.628 62.551 63.200 -0.035 0.000 0.829 255 S HN 0.562 nan 8.310 nan 0.000 0.467 256 S N 1.782 117.411 115.700 -0.120 0.000 2.383 256 S HA 0.099 4.569 4.470 -0.000 0.000 0.227 256 S C 2.155 176.697 174.600 -0.096 0.000 1.026 256 S CA 0.902 59.045 58.200 -0.094 0.000 0.981 256 S CB -1.208 61.937 63.200 -0.093 0.000 0.818 256 S HN 0.760 nan 8.310 nan 0.000 0.472 257 G N 1.624 110.346 108.800 -0.131 0.000 2.440 257 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.218 257 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.218 257 G C 1.427 176.271 174.900 -0.093 0.000 1.154 257 G CA 0.915 45.945 45.100 -0.117 0.000 0.767 257 G HN 0.561 nan 8.290 nan 0.000 0.552 258 G N 1.093 109.837 108.800 -0.095 0.000 2.418 258 G HA2 0.055 4.015 3.960 -0.000 0.000 0.217 258 G HA3 0.055 4.015 3.960 -0.000 0.000 0.217 258 G C 2.086 176.950 174.900 -0.060 0.000 1.158 258 G CA 1.517 46.575 45.100 -0.071 0.000 0.771 258 G HN 0.643 nan 8.290 nan 0.000 0.545 259 A N 0.083 122.863 122.820 -0.066 0.000 1.892 259 A HA -0.019 4.301 4.320 -0.000 0.000 0.218 259 A C 2.601 180.150 177.584 -0.059 0.000 1.188 259 A CA 2.141 54.136 52.037 -0.069 0.000 0.631 259 A CB -0.705 18.250 19.000 -0.075 0.000 0.822 259 A HN 0.294 nan 8.150 nan 0.000 0.447 260 V N -0.580 119.303 119.914 -0.052 0.000 2.488 260 V HA -0.117 4.003 4.120 -0.000 0.000 0.246 260 V C 3.015 179.086 176.094 -0.039 0.000 1.046 260 V CA 1.523 63.799 62.300 -0.040 0.000 1.053 260 V CB -1.087 30.715 31.823 -0.036 0.000 0.679 260 V HN 0.634 nan 8.190 nan 0.000 0.458 261 A N 0.834 123.629 122.820 -0.042 0.000 1.873 261 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 261 A C 2.427 179.993 177.584 -0.029 0.000 1.193 261 A CA 2.281 54.297 52.037 -0.035 0.000 0.629 261 A CB -1.373 17.605 19.000 -0.037 0.000 0.826 261 A HN 0.522 nan 8.150 nan 0.000 0.447 262 G N -0.789 107.993 108.800 -0.030 0.000 2.418 262 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.217 262 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.217 262 G C 1.744 176.627 174.900 -0.029 0.000 1.158 262 G CA 1.546 46.631 45.100 -0.025 0.000 0.771 262 G HN 0.893 nan 8.290 nan 0.000 0.545 263 A N -0.008 122.791 122.820 -0.035 0.000 1.972 263 A HA 0.124 4.444 4.320 -0.000 0.000 0.219 263 A C 2.331 179.892 177.584 -0.037 0.000 1.169 263 A CA 1.281 53.299 52.037 -0.032 0.000 0.635 263 A CB -0.296 18.690 19.000 -0.023 0.000 0.810 263 A HN 0.310 nan 8.150 nan 0.000 0.446 264 L N -0.289 120.913 121.223 -0.034 0.000 2.044 264 L HA -0.048 4.292 4.340 -0.000 0.000 0.205 264 L C 2.507 179.355 176.870 -0.036 0.000 1.075 264 L CA 2.091 56.911 54.840 -0.034 0.000 0.747 264 L CB -0.980 41.061 42.059 -0.030 0.000 0.903 264 L HN 0.547 nan 8.230 nan 0.000 0.435 265 R N -0.838 119.644 120.500 -0.031 0.000 2.117 265 R HA -0.168 4.172 4.340 -0.000 0.000 0.243 265 R C 2.042 178.319 176.300 -0.039 0.000 1.143 265 R CA 1.905 57.989 56.100 -0.026 0.000 0.968 265 R CB -0.258 30.033 30.300 -0.016 0.000 0.863 265 R HN 0.241 nan 8.270 nan 0.000 0.444 266 V N 0.873 120.753 119.914 -0.057 0.000 2.358 266 V HA -0.173 3.947 4.120 -0.000 0.000 0.246 266 V C 2.507 178.508 176.094 -0.154 0.000 1.047 266 V CA 1.822 64.054 62.300 -0.113 0.000 1.035 266 V CB -0.631 31.100 31.823 -0.153 0.000 0.658 266 V HN 0.574 nan 8.190 nan 0.000 0.452 267 A N -0.466 122.286 122.820 -0.114 0.000 1.930 267 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 267 A C 2.282 179.831 177.584 -0.058 0.000 1.175 267 A CA 1.993 53.976 52.037 -0.090 0.000 0.627 267 A CB -0.447 18.521 19.000 -0.053 0.000 0.815 267 A HN 0.498 nan 8.150 nan 0.000 0.443 268 K N -0.439 119.934 120.400 -0.045 0.000 2.044 268 K HA -0.142 4.178 4.320 -0.000 0.000 0.210 268 K C 2.021 178.608 176.600 -0.023 0.000 1.049 268 K CA 1.517 57.787 56.287 -0.028 0.000 0.927 268 K CB -0.277 32.209 32.500 -0.022 0.000 0.713 268 K HN 0.437 nan 8.250 nan 0.000 0.443 269 A N 0.372 123.175 122.820 -0.028 0.000 2.169 269 A HA 0.011 4.331 4.320 -0.000 0.000 0.212 269 A C 0.188 177.767 177.584 -0.007 0.000 1.153 269 A CA 0.554 52.584 52.037 -0.013 0.000 0.756 269 A CB 0.102 19.099 19.000 -0.006 0.000 0.813 269 A HN 0.243 nan 8.150 nan 0.000 0.471 270 N N -0.088 118.595 118.700 -0.028 0.000 2.804 270 N HA 0.210 4.950 4.740 -0.000 0.000 0.251 270 N C -2.479 173.033 175.510 0.004 0.000 1.250 270 N CA -1.168 51.880 53.050 -0.004 0.000 0.820 270 N CB 1.360 39.832 38.487 -0.026 0.000 1.156 270 N HN -0.076 nan 8.380 nan 0.000 0.512 271 P HA -0.210 nan 4.420 nan 0.000 0.218 271 P C 0.065 177.384 177.300 0.031 0.000 1.132 271 P CA 1.783 64.895 63.100 0.019 0.000 0.968 271 P CB 0.221 31.934 31.700 0.022 0.000 0.783 272 D N -1.534 118.895 120.400 0.048 0.000 2.538 272 D HA 0.314 4.954 4.640 -0.000 0.000 0.234 272 D C 0.050 176.401 176.300 0.086 0.000 1.191 272 D CA -0.111 53.925 54.000 0.060 0.000 0.828 272 D CB -0.502 40.332 40.800 0.056 0.000 0.981 272 D HN 0.148 nan 8.370 nan 0.000 0.490 273 A N 0.235 123.103 122.820 0.081 0.000 2.363 273 A HA 0.408 4.728 4.320 -0.000 0.000 0.270 273 A C 0.094 177.761 177.584 0.138 0.000 1.121 273 A CA -0.412 51.696 52.037 0.117 0.000 0.800 273 A CB 0.713 19.706 19.000 -0.010 0.000 1.052 273 A HN 0.119 nan 8.150 nan 0.000 0.493 274 V N 4.280 124.315 119.914 0.201 0.000 2.275 274 V HA 0.251 4.371 4.120 -0.000 0.000 0.272 274 V C -0.266 175.984 176.094 0.261 0.000 1.028 274 V CA -0.372 62.065 62.300 0.229 0.000 0.810 274 V CB 0.753 32.678 31.823 0.170 0.000 1.043 274 V HN 0.585 nan 8.190 nan 0.000 0.453 275 V N 5.657 125.718 119.914 0.245 0.000 2.370 275 V HA 0.417 4.537 4.120 -0.000 0.000 0.279 275 V C 0.096 176.344 176.094 0.257 0.000 1.029 275 V CA -0.532 61.900 62.300 0.219 0.000 0.870 275 V CB 1.813 33.690 31.823 0.090 0.000 0.984 275 V HN 0.536 nan 8.190 nan 0.000 0.451 276 V N 4.470 124.538 119.914 0.256 0.000 2.394 276 V HA 0.798 4.918 4.120 -0.000 0.000 0.282 276 V C 0.411 176.571 176.094 0.110 0.000 1.031 276 V CA -0.307 62.147 62.300 0.257 0.000 0.881 276 V CB 1.556 33.576 31.823 0.329 0.000 0.982 276 V HN 1.001 nan 8.190 nan 0.000 0.451 277 A N 5.896 128.754 122.820 0.064 0.000 2.350 277 A HA 0.808 5.128 4.320 -0.000 0.000 0.324 277 A C -0.636 176.929 177.584 -0.031 0.000 1.118 277 A CA -0.681 51.311 52.037 -0.075 0.000 0.783 277 A CB 0.992 19.966 19.000 -0.043 0.000 1.236 277 A HN 0.630 nan 8.150 nan 0.000 0.457 278 I N 3.398 123.904 120.570 -0.107 0.000 2.396 278 I HA 0.134 4.304 4.170 -0.000 0.000 0.289 278 I C -0.287 175.830 176.117 -0.001 0.000 1.056 278 I CA -0.135 61.166 61.300 0.001 0.000 1.365 278 I CB 0.654 38.658 38.000 0.006 0.000 1.407 278 I HN 0.368 nan 8.210 nan 0.000 0.509 279 I N 6.811 127.400 120.570 0.031 0.000 2.312 279 I HA 0.118 4.288 4.170 -0.000 0.000 0.291 279 I C 1.056 177.192 176.117 0.032 0.000 1.031 279 I CA -0.082 61.229 61.300 0.018 0.000 1.293 279 I CB 0.993 39.010 38.000 0.027 0.000 1.403 279 I HN 0.669 nan 8.210 nan 0.000 0.484 280 C N 3.873 123.186 119.300 0.022 0.000 2.492 280 C HA 0.024 4.484 4.460 -0.000 0.000 0.279 280 C C 0.851 175.878 174.990 0.063 0.000 1.335 280 C CA 0.250 59.297 59.018 0.048 0.000 1.734 280 C CB -0.854 26.914 27.740 0.047 0.000 2.027 280 C HN 0.895 nan 8.230 nan 0.000 0.496 281 D N -1.559 118.874 120.400 0.054 0.000 2.643 281 D HA 0.352 4.992 4.640 -0.000 0.000 0.283 281 D C -0.896 175.424 176.300 0.034 0.000 1.242 281 D CA -0.737 53.309 54.000 0.078 0.000 0.863 281 D CB 0.412 41.302 40.800 0.150 0.000 1.382 281 D HN 0.026 nan 8.370 nan 0.000 0.444 282 R N -1.212 119.312 120.500 0.039 0.000 2.577 282 R HA 0.594 4.934 4.340 -0.000 0.000 0.269 282 R C 1.425 177.635 176.300 -0.150 0.000 1.084 282 R CA -0.141 55.927 56.100 -0.052 0.000 1.163 282 R CB 0.704 31.022 30.300 0.029 0.000 1.100 282 R HN 0.640 nan 8.270 nan 0.000 0.547 283 G N 0.130 108.505 108.800 -0.709 0.000 2.744 283 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.211 283 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.211 283 G C 0.411 175.115 174.900 -0.327 0.000 1.143 283 G CA 0.254 44.795 45.100 -0.930 0.000 0.788 283 G HN 0.647 nan 8.290 nan 0.000 0.534 284 D N 0.598 120.962 120.400 -0.060 0.000 2.106 284 D HA -0.109 4.531 4.640 -0.000 0.000 0.191 284 D C 2.375 178.761 176.300 0.143 0.000 0.997 284 D CA 0.841 54.961 54.000 0.200 0.000 0.834 284 D CB -0.017 40.892 40.800 0.181 0.000 0.956 284 D HN 0.191 nan 8.370 nan 0.000 0.448 285 R N -0.705 119.839 120.500 0.073 0.000 2.328 285 R HA 0.002 4.342 4.340 -0.000 0.000 0.200 285 R C 0.751 176.933 176.300 -0.197 0.000 0.983 285 R CA 0.314 56.366 56.100 -0.081 0.000 1.062 285 R CB 0.101 30.291 30.300 -0.183 0.000 0.956 285 R HN 0.400 nan 8.270 nan 0.000 0.479 286 Y N -0.848 119.495 120.300 0.073 0.000 2.462 286 Y HA 0.112 4.662 4.550 -0.000 0.000 0.253 286 Y C 1.821 177.840 175.900 0.198 0.000 1.095 286 Y CA -0.109 58.065 58.100 0.124 0.000 1.283 286 Y CB 0.173 38.730 38.460 0.161 0.000 1.138 286 Y HN -0.077 nan 8.280 nan 0.000 0.522 287 L N -0.169 121.256 121.223 0.337 0.000 2.013 287 L HA -0.313 4.027 4.340 -0.000 0.000 0.212 287 L C 2.625 179.612 176.870 0.195 0.000 1.073 287 L CA 2.028 57.038 54.840 0.282 0.000 0.753 287 L CB -0.769 41.395 42.059 0.176 0.000 0.890 287 L HN 0.316 nan 8.230 nan 0.000 0.432 288 S N -1.002 114.774 115.700 0.126 0.000 2.442 288 S HA -0.189 4.281 4.470 -0.000 0.000 0.236 288 S C 1.927 176.575 174.600 0.080 0.000 1.007 288 S CA 1.497 59.745 58.200 0.080 0.000 0.965 288 S CB -0.795 62.431 63.200 0.043 0.000 0.773 288 S HN 0.614 nan 8.310 nan 0.000 0.504 289 T N -3.006 111.611 114.554 0.104 0.000 3.118 289 T HA 0.406 4.756 4.350 -0.000 0.000 0.260 289 T C 1.720 176.475 174.700 0.092 0.000 1.139 289 T CA 1.012 63.164 62.100 0.087 0.000 1.085 289 T CB -0.621 68.303 68.868 0.093 0.000 0.934 289 T HN 1.262 nan 8.240 nan 0.000 0.518 290 G N 0.944 109.819 108.800 0.126 0.000 2.234 290 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.260 290 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.260 290 G C 1.132 176.096 174.900 0.106 0.000 0.987 290 G CA 0.592 45.758 45.100 0.110 0.000 0.625 290 G HN 1.400 nan 8.290 nan 0.000 0.532 291 V N -2.347 117.620 119.914 0.089 0.000 2.944 291 V HA 0.246 4.366 4.120 -0.000 0.000 0.265 291 V C 1.548 177.569 176.094 -0.122 0.000 1.125 291 V CA 1.544 63.823 62.300 -0.034 0.000 1.145 291 V CB -0.860 30.902 31.823 -0.101 0.000 0.725 291 V HN 0.309 nan 8.190 nan 0.000 0.510 292 F N 0.000 119.987 119.950 0.061 0.000 2.286 292 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 292 F CA 0.000 58.042 58.000 0.069 0.000 1.383 292 F CB 0.000 39.080 39.000 0.134 0.000 1.145 292 F HN 0.000 nan 8.300 nan 0.000 0.574