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 3oxo_1_D DATA FIRST_RESID 1 DATA SEQUENCE TKFYTDAVEA VKDIPNGATV LVGGFGLCGI PENLIGALLK TGVKELTAVS DATA SEQUENCE NNAGVDNFGL GLLLQSKQIK RMISSYVGEN AEFERQYLAG ELEVELTPQG DATA SEQUENCE TLAERIRAGG AGVPAFYTST GYGTLVQEGG SPIKYNKDGS IAIASKPREV DATA SEQUENCE REFNGQHFIL EEAIRGDFAL VKAWKADQAG NVTFRKSARN FNLPMCKAAE DATA SEQUENCE TTVVEVEEIV DIGSFAPEDI HIPKIYVHRL VKGEKYEKRI ERLSVRXXXX DATA SEQUENCE XXXXXXXXXD NVRERIIKRA ALEFEDGMYA NLGIGIPLLA SNFISPNMTV DATA SEQUENCE HLQSENGILG LGPYPLQNEV DADLINAGKE TVTVLPGASY FSSDESFAMI DATA SEQUENCE RGGHVNLTML GAMQVSKYGD LANWMIPGKL VKGMGGAMDL VSSAKTKVVV DATA SEQUENCE TMEHSAKGNA HKIMEKCTLP LTGKQCVNRI ITEKAVFDVD RKKGLTLIEL DATA SEQUENCE WEGLTVDDIK KSTGCDFAVS PKLIPMQQLE 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.696 174.700 -0.006 0.000 1.109 1 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 1 T CB 0.000 68.788 68.868 -0.133 0.000 0.612 2 K N 3.009 123.421 120.400 0.020 0.000 2.248 2 K HA 0.586 4.838 4.320 -0.113 0.000 0.281 2 K C -0.894 175.705 176.600 -0.003 0.000 1.054 2 K CA -0.542 55.776 56.287 0.051 0.000 0.903 2 K CB 0.424 32.964 32.500 0.066 0.000 1.077 2 K HN 0.367 nan 8.250 nan 0.000 0.474 3 F N 3.684 123.625 119.950 -0.014 0.000 2.384 3 F HA 0.282 4.742 4.527 -0.111 0.000 0.338 3 F C -0.262 175.480 175.800 -0.096 0.000 1.103 3 F CA -0.034 57.992 58.000 0.043 0.000 1.157 3 F CB 0.622 39.633 39.000 0.018 0.000 1.167 3 F HN 0.411 nan 8.300 nan 0.000 0.529 4 Y N -0.310 120.098 120.300 0.180 0.000 2.485 4 Y HA 0.307 4.789 4.550 -0.114 0.000 0.345 4 Y C 1.070 177.042 175.900 0.120 0.000 0.998 4 Y CA -0.938 57.235 58.100 0.122 0.000 1.059 4 Y CB 1.968 40.475 38.460 0.077 0.000 1.234 4 Y HN 0.609 nan 8.280 nan 0.000 0.461 5 T N -3.502 111.188 114.554 0.227 0.000 3.037 5 T HA 0.105 4.387 4.350 -0.113 0.000 0.252 5 T C -0.105 174.678 174.700 0.138 0.000 1.073 5 T CA 0.318 62.511 62.100 0.154 0.000 1.091 5 T CB 0.147 69.073 68.868 0.097 0.000 0.935 5 T HN 0.439 nan 8.240 nan 0.000 0.488 6 D N 0.327 120.827 120.400 0.167 0.000 2.492 6 D HA 0.689 5.261 4.640 -0.113 0.000 0.248 6 D C 0.964 177.320 176.300 0.093 0.000 1.101 6 D CA -0.401 53.667 54.000 0.113 0.000 0.840 6 D CB 1.759 42.619 40.800 0.100 0.000 1.209 6 D HN 0.053 nan 8.370 nan 0.000 0.524 7 A N 2.958 125.799 122.820 0.034 0.000 1.930 7 A HA -0.065 4.187 4.320 -0.113 0.000 0.217 7 A C 2.047 179.601 177.584 -0.050 0.000 1.175 7 A CA 1.230 53.255 52.037 -0.020 0.000 0.627 7 A CB -0.479 18.506 19.000 -0.025 0.000 0.815 7 A HN 0.504 nan 8.150 nan 0.000 0.443 8 V N -0.060 119.841 119.914 -0.022 0.000 2.407 8 V HA -0.233 3.819 4.120 -0.113 0.000 0.248 8 V C 2.533 178.613 176.094 -0.024 0.000 1.055 8 V CA 2.339 64.621 62.300 -0.029 0.000 1.049 8 V CB -0.684 31.133 31.823 -0.011 0.000 0.662 8 V HN 0.653 nan 8.190 nan 0.000 0.455 9 E N 0.598 120.813 120.200 0.024 0.000 2.153 9 E HA -0.147 4.135 4.350 -0.113 0.000 0.194 9 E C 2.131 178.720 176.600 -0.019 0.000 0.988 9 E CA 1.367 57.819 56.400 0.086 0.000 0.811 9 E CB -0.414 29.421 29.700 0.225 0.000 0.746 9 E HN 0.555 nan 8.360 nan 0.000 0.466 10 A N -0.236 122.423 122.820 -0.269 0.000 2.066 10 A HA -0.054 4.198 4.320 -0.113 0.000 0.218 10 A C 1.928 179.328 177.584 -0.307 0.000 1.157 10 A CA 1.510 53.128 52.037 -0.697 0.000 0.670 10 A CB -0.125 18.444 19.000 -0.720 0.000 0.804 10 A HN 0.306 nan 8.150 nan 0.000 0.453 11 V N -3.000 116.805 119.914 -0.182 0.000 3.346 11 V HA 0.176 4.228 4.120 -0.113 0.000 0.309 11 V C 1.382 177.367 176.094 -0.182 0.000 1.457 11 V CA 0.604 62.794 62.300 -0.183 0.000 1.069 11 V CB -0.481 31.237 31.823 -0.175 0.000 0.944 11 V HN 0.582 nan 8.190 nan 0.000 0.449 12 K N 2.050 122.389 120.400 -0.101 0.000 2.362 12 K HA -0.098 4.154 4.320 -0.113 0.000 0.200 12 K C 1.138 177.695 176.600 -0.072 0.000 1.046 12 K CA 1.647 57.891 56.287 -0.072 0.000 0.952 12 K CB -0.312 32.176 32.500 -0.020 0.000 0.753 12 K HN 0.629 nan 8.250 nan 0.000 0.466 13 D N 1.178 121.536 120.400 -0.070 0.000 2.342 13 D HA 0.029 4.601 4.640 -0.113 0.000 0.221 13 D C 0.343 176.582 176.300 -0.102 0.000 1.101 13 D CA -0.340 53.650 54.000 -0.016 0.000 0.837 13 D CB -0.122 40.739 40.800 0.102 0.000 0.938 13 D HN 0.246 nan 8.370 nan 0.000 0.508 14 I N 2.969 123.317 120.570 -0.370 0.000 2.517 14 I HA 0.095 4.197 4.170 -0.113 0.000 0.285 14 I C -1.824 174.174 176.117 -0.198 0.000 1.106 14 I CA -1.426 59.538 61.300 -0.559 0.000 1.402 14 I CB 0.611 38.158 38.000 -0.754 0.000 1.399 14 I HN -0.174 nan 8.210 nan 0.000 0.535 15 P HA 0.133 nan 4.420 nan 0.000 0.276 15 P C -0.911 176.375 177.300 -0.023 0.000 1.244 15 P CA -0.582 62.510 63.100 -0.012 0.000 0.801 15 P CB 0.547 32.275 31.700 0.046 0.000 1.006 16 N N 0.353 119.042 118.700 -0.017 0.000 2.454 16 N HA 0.178 4.850 4.740 -0.113 0.000 0.254 16 N C 1.598 177.108 175.510 0.000 0.000 1.228 16 N CA 1.414 54.455 53.050 -0.015 0.000 0.900 16 N CB -0.388 38.092 38.487 -0.012 0.000 1.089 16 N HN 0.806 nan 8.380 nan 0.000 0.449 17 G N -0.601 108.198 108.800 -0.001 0.000 2.179 17 G HA2 -0.252 3.640 3.960 -0.113 0.000 0.260 17 G HA3 -0.252 3.640 3.960 -0.113 0.000 0.260 17 G C 0.328 175.243 174.900 0.024 0.000 0.977 17 G CA 0.384 45.490 45.100 0.010 0.000 0.641 17 G HN 0.936 nan 8.290 nan 0.000 0.533 18 A N -0.051 122.787 122.820 0.031 0.000 2.425 18 A HA 0.614 4.866 4.320 -0.113 0.000 0.242 18 A C 0.757 178.379 177.584 0.064 0.000 1.077 18 A CA 1.236 53.315 52.037 0.070 0.000 0.781 18 A CB 0.328 19.384 19.000 0.092 0.000 1.020 18 A HN 0.783 nan 8.150 nan 0.000 0.494 19 T N 1.805 116.412 114.554 0.088 0.000 2.743 19 T HA 0.475 4.757 4.350 -0.113 0.000 0.293 19 T C -0.422 174.343 174.700 0.107 0.000 0.945 19 T CA -0.121 62.023 62.100 0.074 0.000 1.030 19 T CB 0.474 69.379 68.868 0.062 0.000 0.912 19 T HN 0.421 nan 8.240 nan 0.000 0.483 20 V N 5.788 125.750 119.914 0.080 0.000 2.407 20 V HA 0.376 4.428 4.120 -0.113 0.000 0.291 20 V C 0.036 176.169 176.094 0.065 0.000 1.018 20 V CA -0.968 61.391 62.300 0.097 0.000 0.842 20 V CB 1.385 33.242 31.823 0.056 0.000 0.996 20 V HN 0.760 nan 8.190 nan 0.000 0.426 21 L N 5.233 126.502 121.223 0.078 0.000 2.380 21 L HA 0.558 4.830 4.340 -0.113 0.000 0.273 21 L C -0.469 176.432 176.870 0.052 0.000 1.138 21 L CA -0.415 54.459 54.840 0.057 0.000 0.832 21 L CB 1.072 43.171 42.059 0.067 0.000 1.124 21 L HN 0.359 nan 8.230 nan 0.000 0.454 22 V N 1.853 121.783 119.914 0.027 0.000 2.443 22 V HA 0.428 4.480 4.120 -0.113 0.000 0.293 22 V C 0.681 176.794 176.094 0.031 0.000 1.021 22 V CA -0.712 61.603 62.300 0.024 0.000 0.848 22 V CB 1.386 33.208 31.823 -0.003 0.000 0.998 22 V HN 0.904 nan 8.190 nan 0.000 0.424 23 G N 2.411 111.255 108.800 0.072 0.000 2.554 23 G HA2 0.561 4.453 3.960 -0.113 0.000 0.238 23 G HA3 0.561 4.453 3.960 -0.113 0.000 0.238 23 G C 0.291 175.251 174.900 0.100 0.000 1.259 23 G CA 0.512 45.681 45.100 0.114 0.000 0.843 23 G HN 1.663 nan 8.290 nan 0.000 0.582 24 G N -0.882 108.010 108.800 0.154 0.000 2.351 24 G HA2 0.352 4.244 3.960 -0.113 0.000 0.472 24 G HA3 0.352 4.244 3.960 -0.113 0.000 0.472 24 G C -1.277 173.756 174.900 0.221 0.000 1.570 24 G CA -0.840 44.354 45.100 0.157 0.000 0.921 24 G HN 1.002 nan 8.290 nan 0.000 0.674 25 F N 3.126 123.135 119.950 0.097 0.000 2.403 25 F HA 0.561 5.020 4.527 -0.112 0.000 0.355 25 F C 1.204 177.049 175.800 0.075 0.000 1.119 25 F CA 1.359 59.422 58.000 0.104 0.000 1.007 25 F CB 1.099 40.173 39.000 0.125 0.000 1.194 25 F HN 1.910 nan 8.300 nan 0.000 0.443 26 G N 5.132 113.742 108.800 -0.317 0.000 2.634 26 G HA2 -0.352 3.540 3.960 -0.113 0.000 0.318 26 G HA3 -0.352 3.540 3.960 -0.113 0.000 0.318 26 G C 0.575 175.475 174.900 0.000 0.000 1.207 26 G CA 0.663 45.668 45.100 -0.158 0.000 0.987 26 G HN 0.690 nan 8.290 nan 0.000 0.547 27 L N 0.370 121.636 121.223 0.072 0.000 2.728 27 L HA 0.338 4.610 4.340 -0.113 0.000 0.238 27 L C 1.127 178.084 176.870 0.145 0.000 1.143 27 L CA -0.342 54.578 54.840 0.133 0.000 0.937 27 L CB 0.797 42.964 42.059 0.181 0.000 1.225 27 L HN 0.515 nan 8.230 nan 0.000 0.507 28 C N 1.598 120.988 119.300 0.150 0.000 2.303 28 C HA 0.572 4.964 4.460 -0.113 0.000 0.341 28 C C 1.584 176.661 174.990 0.145 0.000 1.244 28 C CA 0.213 59.318 59.018 0.145 0.000 1.765 28 C CB -0.935 26.908 27.740 0.172 0.000 2.379 28 C HN 0.829 nan 8.230 nan 0.000 0.530 29 G N 6.079 114.950 108.800 0.118 0.000 2.256 29 G HA2 -0.205 3.687 3.960 -0.113 0.000 0.272 29 G HA3 -0.205 3.687 3.960 -0.113 0.000 0.272 29 G C -0.182 174.804 174.900 0.143 0.000 1.076 29 G CA 0.487 45.666 45.100 0.131 0.000 0.882 29 G HN 1.376 nan 8.290 nan 0.000 0.497 30 I N -1.929 118.721 120.570 0.132 0.000 2.428 30 I HA 0.658 4.760 4.170 -0.113 0.000 0.296 30 I C -1.927 174.256 176.117 0.110 0.000 0.985 30 I CA -3.181 58.176 61.300 0.096 0.000 1.260 30 I CB 1.760 39.785 38.000 0.042 0.000 1.389 30 I HN -0.077 nan 8.210 nan 0.000 0.484 31 P HA 0.100 nan 4.420 nan 0.000 0.238 31 P C 0.193 177.503 177.300 0.017 0.000 1.794 31 P CA -0.130 63.023 63.100 0.088 0.000 1.088 31 P CB 0.149 31.891 31.700 0.070 0.000 1.923 32 E N 1.853 122.066 120.200 0.021 0.000 2.150 32 E HA -0.172 4.110 4.350 -0.113 0.000 0.193 32 E C 0.969 177.505 176.600 -0.106 0.000 0.985 32 E CA 0.732 57.066 56.400 -0.110 0.000 0.814 32 E CB -0.439 29.215 29.700 -0.076 0.000 0.752 32 E HN 0.293 nan 8.360 nan 0.000 0.466 33 N N 0.868 119.518 118.700 -0.084 0.000 2.300 33 N HA -0.025 4.647 4.740 -0.113 0.000 0.179 33 N C 2.071 177.542 175.510 -0.064 0.000 1.016 33 N CA 0.864 53.855 53.050 -0.100 0.000 0.876 33 N CB 0.041 38.445 38.487 -0.138 0.000 0.979 33 N HN 0.253 nan 8.380 nan 0.000 0.432 34 L N 0.990 122.188 121.223 -0.042 0.000 2.072 34 L HA -0.022 4.250 4.340 -0.113 0.000 0.205 34 L C 2.282 179.114 176.870 -0.063 0.000 1.079 34 L CA 0.692 55.506 54.840 -0.044 0.000 0.752 34 L CB -0.340 41.707 42.059 -0.020 0.000 0.906 34 L HN 0.049 nan 8.230 nan 0.000 0.436 35 I N 0.153 120.679 120.570 -0.073 0.000 2.208 35 I HA -0.236 3.866 4.170 -0.113 0.000 0.245 35 I C 2.620 178.683 176.117 -0.091 0.000 1.097 35 I CA 1.536 62.780 61.300 -0.093 0.000 1.363 35 I CB -0.817 37.102 38.000 -0.135 0.000 1.051 35 I HN 0.287 nan 8.210 nan 0.000 0.413 36 G N 0.384 109.129 108.800 -0.092 0.000 2.418 36 G HA2 -0.245 3.647 3.960 -0.113 0.000 0.217 36 G HA3 -0.245 3.647 3.960 -0.113 0.000 0.217 36 G C 1.836 176.703 174.900 -0.054 0.000 1.158 36 G CA 0.805 45.864 45.100 -0.068 0.000 0.771 36 G HN 0.504 nan 8.290 nan 0.000 0.545 37 A N 0.341 123.127 122.820 -0.058 0.000 1.969 37 A HA 0.180 4.432 4.320 -0.113 0.000 0.218 37 A C 2.361 179.908 177.584 -0.062 0.000 1.169 37 A CA 0.928 52.932 52.037 -0.054 0.000 0.635 37 A CB -0.285 18.680 19.000 -0.059 0.000 0.810 37 A HN 0.361 nan 8.150 nan 0.000 0.445 38 L N -0.680 120.500 121.223 -0.071 0.000 2.217 38 L HA -0.103 4.169 4.340 -0.113 0.000 0.211 38 L C 2.351 179.185 176.870 -0.060 0.000 1.107 38 L CA 0.553 55.348 54.840 -0.076 0.000 0.783 38 L CB -0.403 41.606 42.059 -0.082 0.000 0.919 38 L HN 0.399 nan 8.230 nan 0.000 0.442 39 L N -0.384 120.809 121.223 -0.051 0.000 2.056 39 L HA -0.219 4.053 4.340 -0.113 0.000 0.207 39 L C 2.574 179.425 176.870 -0.032 0.000 1.078 39 L CA 1.411 56.228 54.840 -0.038 0.000 0.749 39 L CB -0.404 41.637 42.059 -0.031 0.000 0.901 39 L HN 0.205 nan 8.230 nan 0.000 0.433 40 K N -0.407 119.973 120.400 -0.032 0.000 2.057 40 K HA -0.131 4.121 4.320 -0.113 0.000 0.206 40 K C 2.194 178.777 176.600 -0.029 0.000 1.050 40 K CA 1.867 58.139 56.287 -0.026 0.000 0.935 40 K CB -0.371 32.115 32.500 -0.023 0.000 0.715 40 K HN 0.448 nan 8.250 nan 0.000 0.439 41 T N -1.978 112.552 114.554 -0.040 0.000 2.821 41 T HA -0.039 4.243 4.350 -0.113 0.000 0.267 41 T C 1.610 176.285 174.700 -0.041 0.000 1.046 41 T CA 1.159 63.233 62.100 -0.044 0.000 1.139 41 T CB -0.473 68.355 68.868 -0.066 0.000 0.871 41 T HN 0.392 nan 8.240 nan 0.000 0.454 42 G N 0.726 109.500 108.800 -0.043 0.000 2.147 42 G HA2 -0.213 3.679 3.960 -0.113 0.000 0.244 42 G HA3 -0.213 3.679 3.960 -0.113 0.000 0.244 42 G C 0.201 175.076 174.900 -0.041 0.000 1.005 42 G CA 0.156 45.234 45.100 -0.037 0.000 0.713 42 G HN 1.017 nan 8.290 nan 0.000 0.515 43 V N 0.630 120.510 119.914 -0.056 0.000 2.788 43 V HA 0.529 4.581 4.120 -0.113 0.000 0.307 43 V C 0.749 176.813 176.094 -0.050 0.000 1.069 43 V CA 1.211 63.475 62.300 -0.061 0.000 1.173 43 V CB 0.706 32.472 31.823 -0.094 0.000 0.925 43 V HN 0.759 nan 8.190 nan 0.000 0.492 44 K N 3.335 123.712 120.400 -0.039 0.000 2.439 44 K HA 0.638 4.890 4.320 -0.113 0.000 0.260 44 K C -0.058 176.527 176.600 -0.025 0.000 1.032 44 K CA -0.693 55.576 56.287 -0.030 0.000 0.882 44 K CB 1.431 33.916 32.500 -0.024 0.000 1.420 44 K HN 0.493 nan 8.250 nan 0.000 0.455 45 E N 0.225 120.412 120.200 -0.021 0.000 2.971 45 E HA -0.194 4.088 4.350 -0.113 0.000 0.278 45 E C -0.685 175.907 176.600 -0.014 0.000 1.009 45 E CA 0.396 56.787 56.400 -0.016 0.000 0.862 45 E CB -1.456 28.238 29.700 -0.011 0.000 1.436 45 E HN 0.384 nan 8.360 nan 0.000 0.434 46 L N 0.820 122.032 121.223 -0.018 0.000 2.456 46 L HA 0.102 4.374 4.340 -0.113 0.000 0.272 46 L C 0.845 177.710 176.870 -0.008 0.000 1.189 46 L CA 0.497 55.330 54.840 -0.013 0.000 0.846 46 L CB 0.501 42.547 42.059 -0.022 0.000 1.111 46 L HN -0.069 nan 8.230 nan 0.000 0.475 47 T N 2.793 117.349 114.554 0.003 0.000 2.762 47 T HA 0.433 4.715 4.350 -0.113 0.000 0.303 47 T C 0.176 174.881 174.700 0.009 0.000 0.977 47 T CA -0.455 61.647 62.100 0.004 0.000 0.961 47 T CB 0.824 69.698 68.868 0.011 0.000 0.944 47 T HN 0.647 nan 8.240 nan 0.000 0.481 48 A N 4.032 126.853 122.820 0.001 0.000 2.260 48 A HA 0.576 4.828 4.320 -0.113 0.000 0.312 48 A C 0.144 177.726 177.584 -0.002 0.000 1.321 48 A CA -0.608 51.430 52.037 0.002 0.000 0.928 48 A CB 0.252 19.251 19.000 -0.003 0.000 1.158 48 A HN 0.668 nan 8.150 nan 0.000 0.542 49 V N 2.918 122.831 119.914 -0.001 0.000 2.389 49 V HA 0.542 4.594 4.120 -0.113 0.000 0.264 49 V C 0.509 176.573 176.094 -0.051 0.000 1.049 49 V CA 0.218 62.508 62.300 -0.018 0.000 0.932 49 V CB 0.473 32.299 31.823 0.006 0.000 1.011 49 V HN 0.882 nan 8.190 nan 0.000 0.475 50 S N 3.345 118.983 115.700 -0.104 0.000 2.533 50 S HA 0.342 4.744 4.470 -0.113 0.000 0.271 50 S C 0.618 175.054 174.600 -0.274 0.000 1.143 50 S CA -0.613 57.487 58.200 -0.166 0.000 0.891 50 S CB 1.762 64.906 63.200 -0.094 0.000 1.105 50 S HN 0.743 nan 8.310 nan 0.000 0.468 51 N N 3.365 121.790 118.700 -0.459 0.000 2.084 51 N HA 0.021 4.693 4.740 -0.113 0.000 0.190 51 N C 0.220 175.573 175.510 -0.262 0.000 1.030 51 N CA 1.789 54.538 53.050 -0.503 0.000 0.849 51 N CB -0.078 38.020 38.487 -0.648 0.000 1.012 51 N HN 0.704 nan 8.380 nan 0.000 0.423 52 N N -2.154 116.407 118.700 -0.231 0.000 2.701 52 N HA 0.577 5.249 4.740 -0.113 0.000 0.290 52 N C -1.083 174.318 175.510 -0.181 0.000 1.338 52 N CA -0.422 52.494 53.050 -0.223 0.000 0.799 52 N CB 1.507 39.858 38.487 -0.226 0.000 1.491 52 N HN 0.075 nan 8.380 nan 0.000 0.540 53 A N 0.099 122.789 122.820 -0.216 0.000 2.577 53 A HA 0.615 4.867 4.320 -0.113 0.000 0.280 53 A C 1.069 178.625 177.584 -0.046 0.000 1.331 53 A CA 0.281 52.268 52.037 -0.084 0.000 0.935 53 A CB -1.298 17.676 19.000 -0.044 0.000 1.082 53 A HN 0.930 nan 8.150 nan 0.000 0.525 54 G N -0.439 108.322 108.800 -0.066 0.000 2.596 54 G HA2 -0.129 3.763 3.960 -0.113 0.000 0.295 54 G HA3 -0.129 3.763 3.960 -0.113 0.000 0.295 54 G C 0.489 175.390 174.900 0.000 0.000 1.240 54 G CA 1.106 46.195 45.100 -0.018 0.000 0.985 54 G HN 1.820 nan 8.290 nan 0.000 0.555 55 V N -3.056 116.893 119.914 0.059 0.000 3.204 55 V HA 0.779 4.831 4.120 -0.113 0.000 0.316 55 V C 1.227 177.367 176.094 0.076 0.000 1.160 55 V CA 0.753 63.090 62.300 0.062 0.000 1.044 55 V CB 1.344 33.218 31.823 0.086 0.000 1.136 55 V HN 0.679 nan 8.190 nan 0.000 0.455 56 D N 1.480 121.920 120.400 0.066 0.000 2.149 56 D HA -0.169 4.403 4.640 -0.113 0.000 0.194 56 D C 0.744 177.092 176.300 0.080 0.000 1.001 56 D CA 2.565 56.606 54.000 0.068 0.000 0.849 56 D CB -0.244 40.587 40.800 0.053 0.000 0.939 56 D HN 0.921 nan 8.370 nan 0.000 0.449 57 N N -1.371 117.394 118.700 0.107 0.000 2.365 57 N HA 0.213 4.885 4.740 -0.113 0.000 0.257 57 N C -0.933 174.736 175.510 0.264 0.000 1.287 57 N CA -0.392 52.737 53.050 0.132 0.000 0.882 57 N CB 0.257 38.800 38.487 0.094 0.000 1.250 57 N HN 0.048 nan 8.380 nan 0.000 0.507 58 F N -0.267 119.691 119.950 0.013 0.000 2.713 58 F HA 0.649 5.109 4.527 -0.113 0.000 0.311 58 F C 0.944 176.753 175.800 0.015 0.000 1.141 58 F CA 0.428 58.436 58.000 0.014 0.000 0.939 58 F CB 1.162 40.171 39.000 0.016 0.000 1.325 58 F HN 0.247 nan 8.300 nan 0.000 0.453 59 G N 2.192 110.656 108.800 -0.560 0.000 2.550 59 G HA2 -0.339 3.553 3.960 -0.113 0.000 0.277 59 G HA3 -0.339 3.553 3.960 -0.113 0.000 0.277 59 G C 0.453 175.242 174.900 -0.185 0.000 1.190 59 G CA 0.337 45.238 45.100 -0.333 0.000 0.971 59 G HN 1.154 nan 8.290 nan 0.000 0.559 60 L N 2.342 123.510 121.223 -0.091 0.000 2.275 60 L HA 0.263 4.535 4.340 -0.113 0.000 0.215 60 L C 3.026 179.889 176.870 -0.012 0.000 1.119 60 L CA 2.894 57.705 54.840 -0.048 0.000 0.790 60 L CB -0.856 41.189 42.059 -0.023 0.000 0.919 60 L HN 0.973 nan 8.230 nan 0.000 0.443 61 G N -0.625 108.180 108.800 0.008 0.000 2.450 61 G HA2 -0.258 3.634 3.960 -0.113 0.000 0.220 61 G HA3 -0.258 3.634 3.960 -0.113 0.000 0.220 61 G C 1.592 176.506 174.900 0.025 0.000 1.130 61 G CA 0.981 46.106 45.100 0.043 0.000 0.760 61 G HN 0.418 nan 8.290 nan 0.000 0.557 62 L N -0.260 120.962 121.223 -0.003 0.000 2.079 62 L HA -0.044 4.228 4.340 -0.113 0.000 0.210 62 L C 2.771 179.633 176.870 -0.014 0.000 1.081 62 L CA 0.718 55.554 54.840 -0.007 0.000 0.752 62 L CB -0.289 41.746 42.059 -0.041 0.000 0.896 62 L HN 0.209 nan 8.230 nan 0.000 0.433 63 L N -1.004 120.204 121.223 -0.025 0.000 2.313 63 L HA -0.123 4.149 4.340 -0.113 0.000 0.214 63 L C 2.306 179.166 176.870 -0.017 0.000 1.119 63 L CA 0.483 55.307 54.840 -0.026 0.000 0.809 63 L CB -0.187 41.851 42.059 -0.035 0.000 0.933 63 L HN 0.276 nan 8.230 nan 0.000 0.449 64 L N -0.836 120.384 121.223 -0.005 0.000 2.131 64 L HA -0.162 4.110 4.340 -0.113 0.000 0.206 64 L C 2.554 179.420 176.870 -0.006 0.000 1.087 64 L CA 0.746 55.581 54.840 -0.008 0.000 0.767 64 L CB -0.224 41.844 42.059 0.015 0.000 0.917 64 L HN 0.233 nan 8.230 nan 0.000 0.441 65 Q N 0.149 119.952 119.800 0.006 0.000 2.124 65 Q HA -0.168 4.104 4.340 -0.113 0.000 0.202 65 Q C 2.172 178.171 176.000 -0.001 0.000 0.977 65 Q CA 1.875 57.683 55.803 0.008 0.000 0.850 65 Q CB 0.012 28.761 28.738 0.018 0.000 0.901 65 Q HN 0.511 nan 8.270 nan 0.000 0.429 66 S N -1.122 114.574 115.700 -0.007 0.000 2.605 66 S HA 0.159 4.561 4.470 -0.113 0.000 0.217 66 S C 0.173 174.763 174.600 -0.016 0.000 0.958 66 S CA 0.020 58.213 58.200 -0.011 0.000 0.919 66 S CB 0.060 63.251 63.200 -0.014 0.000 0.780 66 S HN 0.333 nan 8.310 nan 0.000 0.507 67 K N 0.514 120.903 120.400 -0.019 0.000 3.069 67 K HA -0.235 4.017 4.320 -0.113 0.000 0.267 67 K C 0.591 177.176 176.600 -0.026 0.000 1.082 67 K CA 0.961 57.234 56.287 -0.024 0.000 0.782 67 K CB -1.642 30.845 32.500 -0.020 0.000 1.230 67 K HN 0.594 nan 8.250 nan 0.000 0.488 68 Q N -0.213 119.570 119.800 -0.027 0.000 2.424 68 Q HA 0.141 4.413 4.340 -0.113 0.000 0.204 68 Q C 0.345 176.326 176.000 -0.031 0.000 0.933 68 Q CA 0.472 56.257 55.803 -0.030 0.000 0.929 68 Q CB 0.359 29.076 28.738 -0.034 0.000 1.037 68 Q HN 0.434 nan 8.270 nan 0.000 0.511 69 I N 0.875 121.425 120.570 -0.033 0.000 2.354 69 I HA 0.104 4.206 4.170 -0.113 0.000 0.292 69 I C 0.875 176.967 176.117 -0.041 0.000 0.989 69 I CA -0.243 61.036 61.300 -0.035 0.000 1.188 69 I CB 1.550 39.529 38.000 -0.035 0.000 1.342 69 I HN -0.035 nan 8.210 nan 0.000 0.457 70 K N 5.891 126.272 120.400 -0.033 0.000 2.141 70 K HA 0.161 4.413 4.320 -0.113 0.000 0.202 70 K C 0.807 177.384 176.600 -0.038 0.000 1.045 70 K CA 0.501 56.769 56.287 -0.031 0.000 0.971 70 K CB 0.527 33.016 32.500 -0.019 0.000 0.795 70 K HN 0.525 nan 8.250 nan 0.000 0.459 71 R N 0.587 121.067 120.500 -0.033 0.000 2.686 71 R HA 0.284 4.556 4.340 -0.113 0.000 0.286 71 R C -1.176 175.105 176.300 -0.031 0.000 0.969 71 R CA -0.614 55.465 56.100 -0.035 0.000 0.898 71 R CB 1.315 31.604 30.300 -0.019 0.000 1.183 71 R HN 0.039 nan 8.270 nan 0.000 0.456 72 M N 5.484 125.062 119.600 -0.037 0.000 2.294 72 M HA 0.405 4.817 4.480 -0.113 0.000 0.335 72 M C -0.727 175.576 176.300 0.005 0.000 1.079 72 M CA -0.549 54.756 55.300 0.008 0.000 0.982 72 M CB 1.639 34.295 32.600 0.094 0.000 1.651 72 M HN 0.549 nan 8.290 nan 0.000 0.437 73 I N 2.328 122.896 120.570 -0.002 0.000 2.359 73 I HA 0.408 4.510 4.170 -0.113 0.000 0.284 73 I C -0.233 175.859 176.117 -0.042 0.000 1.018 73 I CA -0.087 61.203 61.300 -0.017 0.000 1.173 73 I CB 1.162 39.154 38.000 -0.013 0.000 1.326 73 I HN 0.594 nan 8.210 nan 0.000 0.462 74 S N 2.073 117.743 115.700 -0.049 0.000 2.625 74 S HA 0.317 4.719 4.470 -0.113 0.000 0.271 74 S C 0.455 175.007 174.600 -0.080 0.000 1.161 74 S CA -0.540 57.605 58.200 -0.092 0.000 0.820 74 S CB 2.069 65.212 63.200 -0.095 0.000 1.137 74 S HN 0.700 nan 8.310 nan 0.000 0.470 75 S N -0.101 115.552 115.700 -0.078 0.000 2.527 75 S HA 0.293 4.695 4.470 -0.113 0.000 0.227 75 S C -0.210 174.432 174.600 0.069 0.000 1.059 75 S CA 0.080 58.270 58.200 -0.015 0.000 0.919 75 S CB 0.004 63.216 63.200 0.020 0.000 0.805 75 S HN 0.713 nan 8.310 nan 0.000 0.500 76 Y N 0.477 120.685 120.300 -0.154 0.000 2.401 76 Y HA 0.543 5.025 4.550 -0.114 0.000 0.330 76 Y C 0.327 176.048 175.900 -0.299 0.000 1.071 76 Y CA -1.145 56.859 58.100 -0.160 0.000 1.049 76 Y CB 1.571 39.967 38.460 -0.107 0.000 1.239 76 Y HN -0.135 nan 8.280 nan 0.000 0.437 77 V N 4.861 124.250 119.914 -0.876 0.000 2.302 77 V HA 0.145 4.197 4.120 -0.113 0.000 0.243 77 V C 1.552 177.125 176.094 -0.870 0.000 1.036 77 V CA 1.930 63.627 62.300 -1.005 0.000 1.020 77 V CB -1.116 30.189 31.823 -0.863 0.000 0.657 77 V HN 1.263 nan 8.190 nan 0.000 0.453 78 G N 0.785 108.881 108.800 -1.174 0.000 2.527 78 G HA2 -0.248 3.644 3.960 -0.113 0.000 0.268 78 G HA3 -0.248 3.644 3.960 -0.113 0.000 0.268 78 G C -0.086 174.650 174.900 -0.273 0.000 1.175 78 G CA 0.186 44.886 45.100 -0.666 0.000 0.962 78 G HN 0.427 nan 8.290 nan 0.000 0.560 79 E N 2.061 122.191 120.200 -0.118 0.000 2.341 79 E HA 0.269 4.551 4.350 -0.113 0.000 0.279 79 E C 0.156 176.732 176.600 -0.041 0.000 1.395 79 E CA -0.295 56.075 56.400 -0.049 0.000 1.648 79 E CB -0.057 29.643 29.700 -0.001 0.000 1.524 79 E HN 0.399 nan 8.360 nan 0.000 0.462 80 N N 0.742 119.404 118.700 -0.062 0.000 2.682 80 N HA 0.223 4.895 4.740 -0.113 0.000 0.252 80 N C 0.417 175.964 175.510 0.061 0.000 1.081 80 N CA -0.141 52.913 53.050 0.006 0.000 0.844 80 N CB 1.277 39.768 38.487 0.006 0.000 1.167 80 N HN 0.083 nan 8.380 nan 0.000 0.523 81 A N 2.405 125.257 122.820 0.054 0.000 1.933 81 A HA -0.160 4.092 4.320 -0.113 0.000 0.218 81 A C 1.856 179.494 177.584 0.090 0.000 1.175 81 A CA 1.553 53.628 52.037 0.063 0.000 0.628 81 A CB -0.262 18.762 19.000 0.039 0.000 0.814 81 A HN 0.662 nan 8.150 nan 0.000 0.444 82 E N -0.585 119.669 120.200 0.090 0.000 2.077 82 E HA -0.182 4.100 4.350 -0.113 0.000 0.193 82 E C 1.632 178.301 176.600 0.116 0.000 0.989 82 E CA 1.483 57.932 56.400 0.082 0.000 0.800 82 E CB -0.519 29.220 29.700 0.064 0.000 0.746 82 E HN 0.592 nan 8.360 nan 0.000 0.452 83 F N 1.194 121.148 119.950 0.007 0.000 2.069 83 F HA -0.213 4.246 4.527 -0.114 0.000 0.298 83 F C 2.348 178.188 175.800 0.066 0.000 1.113 83 F CA 2.241 60.249 58.000 0.013 0.000 1.214 83 F CB -0.210 38.772 39.000 -0.031 0.000 0.978 83 F HN 0.129 nan 8.300 nan 0.000 0.474 84 E N 0.150 120.618 120.200 0.447 0.000 2.085 84 E HA -0.288 3.994 4.350 -0.113 0.000 0.194 84 E C 2.490 179.202 176.600 0.187 0.000 0.994 84 E CA 1.279 57.892 56.400 0.355 0.000 0.801 84 E CB -0.256 29.567 29.700 0.206 0.000 0.743 84 E HN 0.377 nan 8.360 nan 0.000 0.453 85 R N 0.229 120.792 120.500 0.106 0.000 2.070 85 R HA -0.191 4.081 4.340 -0.113 0.000 0.232 85 R C 2.435 178.745 176.300 0.017 0.000 1.138 85 R CA 2.043 58.166 56.100 0.038 0.000 0.936 85 R CB -0.161 30.154 30.300 0.025 0.000 0.839 85 R HN 0.282 nan 8.270 nan 0.000 0.429 86 Q N -0.929 118.873 119.800 0.003 0.000 2.135 86 Q HA -0.239 4.033 4.340 -0.113 0.000 0.204 86 Q C 1.924 177.928 176.000 0.007 0.000 0.981 86 Q CA 1.810 57.595 55.803 -0.029 0.000 0.856 86 Q CB -0.265 28.421 28.738 -0.088 0.000 0.902 86 Q HN 0.412 nan 8.270 nan 0.000 0.425 87 Y N 1.124 121.336 120.300 -0.147 0.000 2.133 87 Y HA -0.169 4.314 4.550 -0.111 0.000 0.287 87 Y C 1.775 177.741 175.900 0.109 0.000 1.134 87 Y CA 1.271 59.333 58.100 -0.064 0.000 1.133 87 Y CB -0.400 38.022 38.460 -0.062 0.000 0.987 87 Y HN -0.000 nan 8.280 nan 0.000 0.502 88 L N -0.254 120.910 121.223 -0.099 0.000 2.141 88 L HA -0.149 4.123 4.340 -0.113 0.000 0.209 88 L C 2.628 179.364 176.870 -0.222 0.000 1.094 88 L CA 1.079 55.734 54.840 -0.310 0.000 0.763 88 L CB -0.815 41.102 42.059 -0.237 0.000 0.908 88 L HN 0.306 nan 8.230 nan 0.000 0.437 89 A N -0.521 122.243 122.820 -0.093 0.000 2.066 89 A HA 0.153 4.406 4.320 -0.113 0.000 0.218 89 A C 1.822 179.390 177.584 -0.026 0.000 1.157 89 A CA 1.049 53.048 52.037 -0.063 0.000 0.670 89 A CB -0.434 18.543 19.000 -0.037 0.000 0.804 89 A HN 0.532 nan 8.150 nan 0.000 0.453 90 G N -1.152 107.657 108.800 0.015 0.000 2.141 90 G HA2 -0.230 3.662 3.960 -0.113 0.000 0.231 90 G HA3 -0.230 3.662 3.960 -0.113 0.000 0.231 90 G C 0.441 175.358 174.900 0.028 0.000 0.984 90 G CA 0.592 45.723 45.100 0.051 0.000 0.660 90 G HN 0.560 nan 8.290 nan 0.000 0.525 91 E N -1.316 118.891 120.200 0.013 0.000 2.276 91 E HA 0.327 4.609 4.350 -0.113 0.000 0.193 91 E C 0.683 177.274 176.600 -0.015 0.000 0.983 91 E CA 0.332 56.728 56.400 -0.006 0.000 0.861 91 E CB 0.554 30.243 29.700 -0.019 0.000 0.817 91 E HN 0.395 nan 8.360 nan 0.000 0.485 92 L N 1.401 122.618 121.223 -0.010 0.000 2.362 92 L HA 0.302 4.574 4.340 -0.113 0.000 0.275 92 L C -1.061 175.817 176.870 0.013 0.000 0.998 92 L CA -0.556 54.251 54.840 -0.054 0.000 0.820 92 L CB 1.833 43.779 42.059 -0.188 0.000 1.270 92 L HN -0.205 nan 8.230 nan 0.000 0.415 93 E N 3.333 123.522 120.200 -0.018 0.000 2.283 93 E HA 0.569 4.851 4.350 -0.113 0.000 0.278 93 E C -1.281 175.286 176.600 -0.056 0.000 1.027 93 E CA -0.516 55.888 56.400 0.008 0.000 0.843 93 E CB 1.885 31.582 29.700 -0.004 0.000 1.062 93 E HN 0.400 nan 8.360 nan 0.000 0.401 94 V N 3.229 123.109 119.914 -0.056 0.000 2.532 94 V HA 0.104 4.156 4.120 -0.113 0.000 0.294 94 V C -0.723 175.321 176.094 -0.084 0.000 1.036 94 V CA -0.731 61.472 62.300 -0.162 0.000 0.876 94 V CB 1.649 33.147 31.823 -0.543 0.000 1.012 94 V HN 0.668 nan 8.190 nan 0.000 0.432 95 E N 5.054 125.229 120.200 -0.041 0.000 1.963 95 E HA 0.363 4.646 4.350 -0.113 0.000 0.274 95 E C -0.668 175.918 176.600 -0.024 0.000 1.061 95 E CA -0.342 56.047 56.400 -0.019 0.000 0.847 95 E CB 1.058 30.750 29.700 -0.014 0.000 1.083 95 E HN 0.542 nan 8.360 nan 0.000 0.402 96 L N 3.495 124.712 121.223 -0.010 0.000 2.433 96 L HA 0.114 4.386 4.340 -0.113 0.000 0.275 96 L C 0.128 176.968 176.870 -0.050 0.000 1.128 96 L CA 0.352 55.184 54.840 -0.012 0.000 0.875 96 L CB 0.148 42.248 42.059 0.068 0.000 1.171 96 L HN 0.379 nan 8.230 nan 0.000 0.463 97 T N 4.100 118.614 114.554 -0.067 0.000 2.824 97 T HA 0.362 4.644 4.350 -0.113 0.000 0.282 97 T C -2.505 172.131 174.700 -0.106 0.000 0.993 97 T CA -1.645 60.408 62.100 -0.078 0.000 0.967 97 T CB 1.874 70.716 68.868 -0.043 0.000 0.960 97 T HN 0.217 nan 8.240 nan 0.000 0.441 98 P HA 0.042 nan 4.420 nan 0.000 0.262 98 P C 0.835 178.028 177.300 -0.180 0.000 1.182 98 P CA 0.150 63.141 63.100 -0.182 0.000 0.761 98 P CB 0.597 32.185 31.700 -0.187 0.000 0.795 99 Q N 3.240 122.915 119.800 -0.208 0.000 2.045 99 Q HA -0.193 4.079 4.340 -0.113 0.000 0.206 99 Q C 2.134 177.880 176.000 -0.423 0.000 0.991 99 Q CA 2.380 58.102 55.803 -0.135 0.000 0.851 99 Q CB -0.827 27.953 28.738 0.071 0.000 0.911 99 Q HN 0.681 nan 8.270 nan 0.000 0.418 100 G N -0.878 107.116 108.800 -1.343 0.000 2.432 100 G HA2 -0.232 3.660 3.960 -0.113 0.000 0.219 100 G HA3 -0.232 3.660 3.960 -0.113 0.000 0.219 100 G C 1.311 176.065 174.900 -0.244 0.000 1.135 100 G CA 1.246 45.695 45.100 -1.086 0.000 0.767 100 G HN 0.372 nan 8.290 nan 0.000 0.550 101 T N 0.981 115.442 114.554 -0.153 0.000 2.777 101 T HA -0.083 4.199 4.350 -0.113 0.000 0.266 101 T C 2.234 176.999 174.700 0.109 0.000 1.040 101 T CA 1.014 63.147 62.100 0.054 0.000 1.141 101 T CB -0.208 68.672 68.868 0.020 0.000 0.868 101 T HN 0.127 nan 8.240 nan 0.000 0.444 102 L N 1.501 122.768 121.223 0.072 0.000 2.042 102 L HA -0.018 4.254 4.340 -0.113 0.000 0.210 102 L C 2.562 179.584 176.870 0.253 0.000 1.076 102 L CA 1.913 56.843 54.840 0.151 0.000 0.749 102 L CB -0.961 41.181 42.059 0.139 0.000 0.893 102 L HN 0.234 nan 8.230 nan 0.000 0.432 103 A N -1.144 121.832 122.820 0.259 0.000 1.898 103 A HA -0.198 4.054 4.320 -0.113 0.000 0.216 103 A C 2.258 179.865 177.584 0.039 0.000 1.181 103 A CA 1.546 53.667 52.037 0.140 0.000 0.620 103 A CB -0.605 18.377 19.000 -0.031 0.000 0.819 103 A HN 0.489 nan 8.150 nan 0.000 0.442 104 E N 0.076 120.287 120.200 0.019 0.000 2.152 104 E HA -0.079 4.203 4.350 -0.113 0.000 0.192 104 E C 2.125 178.686 176.600 -0.065 0.000 0.983 104 E CA 1.093 57.411 56.400 -0.136 0.000 0.818 104 E CB -0.187 29.340 29.700 -0.289 0.000 0.758 104 E HN 0.586 nan 8.360 nan 0.000 0.467 105 R N -0.312 120.305 120.500 0.195 0.000 2.090 105 R HA 0.045 4.317 4.340 -0.113 0.000 0.228 105 R C 2.395 178.777 176.300 0.137 0.000 1.110 105 R CA 1.295 57.561 56.100 0.276 0.000 0.973 105 R CB -0.262 30.181 30.300 0.238 0.000 0.869 105 R HN 0.254 nan 8.270 nan 0.000 0.440 106 I N 0.351 120.986 120.570 0.107 0.000 2.226 106 I HA -0.277 3.825 4.170 -0.113 0.000 0.245 106 I C 2.780 178.911 176.117 0.024 0.000 1.100 106 I CA 1.155 62.502 61.300 0.078 0.000 1.374 106 I CB -0.247 37.823 38.000 0.117 0.000 1.057 106 I HN 0.149 nan 8.210 nan 0.000 0.413 107 R N 1.256 121.746 120.500 -0.017 0.000 2.070 107 R HA -0.192 4.080 4.340 -0.113 0.000 0.233 107 R C 2.424 178.693 176.300 -0.052 0.000 1.137 107 R CA 1.701 57.761 56.100 -0.068 0.000 0.945 107 R CB -0.334 29.894 30.300 -0.120 0.000 0.845 107 R HN 0.341 nan 8.270 nan 0.000 0.430 108 A N 0.343 123.135 122.820 -0.048 0.000 1.917 108 A HA -0.154 4.098 4.320 -0.113 0.000 0.219 108 A C 2.335 179.941 177.584 0.037 0.000 1.182 108 A CA 1.968 54.007 52.037 0.003 0.000 0.633 108 A CB -1.325 17.743 19.000 0.113 0.000 0.819 108 A HN 0.615 nan 8.150 nan 0.000 0.448 109 G N -1.328 107.500 108.800 0.047 0.000 2.471 109 G HA2 0.113 4.005 3.960 -0.113 0.000 0.219 109 G HA3 0.113 4.005 3.960 -0.113 0.000 0.219 109 G C 1.280 176.202 174.900 0.036 0.000 1.125 109 G CA 1.212 46.340 45.100 0.046 0.000 0.775 109 G HN 0.770 nan 8.290 nan 0.000 0.548 110 G N -0.183 108.629 108.800 0.020 0.000 2.796 110 G HA2 0.337 4.229 3.960 -0.113 0.000 0.210 110 G HA3 0.337 4.229 3.960 -0.113 0.000 0.210 110 G C 1.363 176.291 174.900 0.046 0.000 1.146 110 G CA 0.958 46.074 45.100 0.028 0.000 0.779 110 G HN 0.531 nan 8.290 nan 0.000 0.535 111 A N -0.126 122.708 122.820 0.023 0.000 2.423 111 A HA 0.520 4.772 4.320 -0.113 0.000 0.246 111 A C 1.778 179.379 177.584 0.029 0.000 1.278 111 A CA 0.970 53.022 52.037 0.025 0.000 0.903 111 A CB -0.390 18.605 19.000 -0.009 0.000 0.997 111 A HN 1.401 nan 8.150 nan 0.000 0.510 112 G N -1.154 107.667 108.800 0.036 0.000 2.153 112 G HA2 -0.191 3.701 3.960 -0.113 0.000 0.252 112 G HA3 -0.191 3.701 3.960 -0.113 0.000 0.252 112 G C 0.063 174.983 174.900 0.033 0.000 0.994 112 G CA 0.292 45.413 45.100 0.035 0.000 0.698 112 G HN 0.835 nan 8.290 nan 0.000 0.521 113 V N 1.822 121.759 119.914 0.038 0.000 2.350 113 V HA 0.371 4.423 4.120 -0.113 0.000 0.276 113 V C -0.146 175.993 176.094 0.076 0.000 1.028 113 V CA -0.688 61.644 62.300 0.054 0.000 0.860 113 V CB 1.713 33.567 31.823 0.050 0.000 0.990 113 V HN 0.167 nan 8.190 nan 0.000 0.453 114 P HA 0.143 nan 4.420 nan 0.000 0.221 114 P C 0.224 177.549 177.300 0.041 0.000 1.155 114 P CA 0.799 63.926 63.100 0.046 0.000 0.812 114 P CB 0.854 32.569 31.700 0.025 0.000 0.801 115 A N -0.930 121.920 122.820 0.050 0.000 2.610 115 A HA 0.689 4.941 4.320 -0.113 0.000 0.291 115 A C -1.482 176.124 177.584 0.036 0.000 1.086 115 A CA -0.624 51.388 52.037 -0.042 0.000 0.677 115 A CB 0.668 19.570 19.000 -0.163 0.000 1.278 115 A HN 0.122 nan 8.150 nan 0.000 0.414 116 F N -2.058 117.778 119.950 -0.190 0.000 2.741 116 F HA 0.817 5.321 4.527 -0.037 0.000 0.313 116 F C -1.847 173.790 175.800 -0.271 0.000 1.153 116 F CA -1.344 56.554 58.000 -0.171 0.000 0.931 116 F CB 0.725 39.678 39.000 -0.077 0.000 1.335 116 F HN 0.503 nan 8.300 nan 0.000 0.460 117 Y N 0.101 120.458 120.300 0.095 0.000 2.420 117 Y HA 0.687 5.167 4.550 -0.117 0.000 0.334 117 Y C 0.290 176.319 175.900 0.214 0.000 1.094 117 Y CA -0.590 57.535 58.100 0.042 0.000 1.126 117 Y CB 2.171 40.598 38.460 -0.054 0.000 1.217 117 Y HN 0.897 nan 8.280 nan 0.000 0.462 118 T N -0.361 114.464 114.554 0.452 0.000 2.932 118 T HA 0.261 4.543 4.350 -0.113 0.000 0.318 118 T C 0.388 175.381 174.700 0.488 0.000 1.265 118 T CA -0.179 62.211 62.100 0.484 0.000 1.036 118 T CB 0.878 69.965 68.868 0.365 0.000 1.209 118 T HN 0.656 nan 8.240 nan 0.000 0.484 119 S N 1.543 117.464 115.700 0.368 0.000 2.501 119 S HA 0.116 4.518 4.470 -0.113 0.000 0.220 119 S C 0.861 175.520 174.600 0.098 0.000 0.997 119 S CA 0.054 58.276 58.200 0.036 0.000 0.919 119 S CB -0.411 62.638 63.200 -0.251 0.000 0.778 119 S HN 0.756 nan 8.310 nan 0.000 0.523 120 T N 2.786 117.410 114.554 0.116 0.000 2.831 120 T HA 0.446 4.728 4.350 -0.113 0.000 0.291 120 T C 1.322 176.052 174.700 0.050 0.000 0.981 120 T CA 0.876 63.013 62.100 0.062 0.000 1.174 120 T CB 0.179 69.067 68.868 0.033 0.000 0.929 120 T HN 0.897 nan 8.240 nan 0.000 0.532 121 G N 2.781 111.593 108.800 0.021 0.000 2.175 121 G HA2 -0.270 3.622 3.960 -0.113 0.000 0.244 121 G HA3 -0.270 3.622 3.960 -0.113 0.000 0.244 121 G C 0.009 174.938 174.900 0.048 0.000 0.982 121 G CA -0.126 44.971 45.100 -0.006 0.000 0.641 121 G HN 0.811 nan 8.290 nan 0.000 0.527 122 Y N 1.247 121.542 120.300 -0.010 0.000 2.511 122 Y HA 0.366 4.847 4.550 -0.114 0.000 0.332 122 Y C 1.474 177.368 175.900 -0.009 0.000 1.177 122 Y CA 1.093 59.190 58.100 -0.005 0.000 1.422 122 Y CB 0.820 39.270 38.460 -0.015 0.000 1.271 122 Y HN 1.413 nan 8.280 nan 0.000 0.550 123 G N 3.278 111.564 108.800 -0.856 0.000 2.143 123 G HA2 -0.257 3.635 3.960 -0.113 0.000 0.248 123 G HA3 -0.257 3.635 3.960 -0.113 0.000 0.248 123 G C 0.081 174.857 174.900 -0.207 0.000 0.991 123 G CA 0.607 45.363 45.100 -0.573 0.000 0.689 123 G HN 1.217 nan 8.290 nan 0.000 0.522 124 T N -3.472 111.007 114.554 -0.125 0.000 2.819 124 T HA 0.698 4.980 4.350 -0.113 0.000 0.282 124 T C 1.476 176.191 174.700 0.026 0.000 1.035 124 T CA -0.233 61.873 62.100 0.010 0.000 1.010 124 T CB 1.231 70.124 68.868 0.042 0.000 1.267 124 T HN 0.235 nan 8.240 nan 0.000 0.549 125 L N 0.778 122.074 121.223 0.121 0.000 2.265 125 L HA -0.047 4.225 4.340 -0.113 0.000 0.215 125 L C 2.751 179.659 176.870 0.063 0.000 1.117 125 L CA 0.646 55.554 54.840 0.114 0.000 0.782 125 L CB -0.694 41.496 42.059 0.217 0.000 0.914 125 L HN 0.550 nan 8.230 nan 0.000 0.441 126 V N -0.302 119.628 119.914 0.027 0.000 2.295 126 V HA -0.309 3.743 4.120 -0.113 0.000 0.246 126 V C 2.500 178.594 176.094 0.001 0.000 1.049 126 V CA 2.031 64.326 62.300 -0.008 0.000 1.024 126 V CB -0.530 31.260 31.823 -0.055 0.000 0.648 126 V HN 0.549 nan 8.190 nan 0.000 0.447 127 Q N 0.207 120.006 119.800 -0.001 0.000 2.033 127 Q HA -0.199 4.073 4.340 -0.113 0.000 0.196 127 Q C 2.175 178.174 176.000 -0.003 0.000 0.970 127 Q CA 1.890 57.699 55.803 0.011 0.000 0.828 127 Q CB -0.084 28.654 28.738 0.000 0.000 0.895 127 Q HN 0.744 nan 8.270 nan 0.000 0.440 128 E N -0.159 120.025 120.200 -0.026 0.000 2.204 128 E HA 0.066 4.348 4.350 -0.113 0.000 0.194 128 E C 0.776 177.376 176.600 0.000 0.000 0.989 128 E CA 0.445 56.832 56.400 -0.023 0.000 0.824 128 E CB -0.055 29.625 29.700 -0.034 0.000 0.756 128 E HN 0.548 nan 8.360 nan 0.000 0.477 129 G N -0.893 107.915 108.800 0.012 0.000 2.756 129 G HA2 -0.009 3.883 3.960 -0.113 0.000 0.678 129 G HA3 -0.009 3.883 3.960 -0.113 0.000 0.678 129 G C 0.574 175.490 174.900 0.025 0.000 1.349 129 G CA -0.505 44.605 45.100 0.017 0.000 0.847 129 G HN 0.705 nan 8.290 nan 0.000 0.548 130 G N -1.868 106.945 108.800 0.022 0.000 2.157 130 G HA2 0.097 3.989 3.960 -0.113 0.000 0.239 130 G HA3 0.097 3.989 3.960 -0.113 0.000 0.239 130 G C 0.781 175.704 174.900 0.039 0.000 0.982 130 G CA 1.486 46.599 45.100 0.022 0.000 0.650 130 G HN 2.295 nan 8.290 nan 0.000 0.527 131 S N 1.695 117.432 115.700 0.061 0.000 2.510 131 S HA 0.529 4.931 4.470 -0.113 0.000 0.279 131 S C -2.018 172.613 174.600 0.050 0.000 1.284 131 S CA -0.842 57.420 58.200 0.103 0.000 1.059 131 S CB 0.773 64.058 63.200 0.141 0.000 0.901 131 S HN 0.168 nan 8.310 nan 0.000 0.491 132 P HA 0.159 nan 4.420 nan 0.000 0.265 132 P C 0.266 177.561 177.300 -0.008 0.000 1.222 132 P CA 0.121 63.141 63.100 -0.135 0.000 0.767 132 P CB 0.274 31.735 31.700 -0.399 0.000 0.801 133 I N 2.065 122.612 120.570 -0.038 0.000 2.628 133 I HA 0.055 4.157 4.170 -0.113 0.000 0.255 133 I C 1.189 177.339 176.117 0.055 0.000 1.119 133 I CA 0.899 62.218 61.300 0.031 0.000 1.448 133 I CB 0.106 38.107 38.000 0.001 0.000 1.133 133 I HN 0.261 nan 8.210 nan 0.000 0.438 134 K N 0.033 120.390 120.400 -0.073 0.000 2.464 134 K HA 0.394 4.646 4.320 -0.113 0.000 0.253 134 K C -1.712 174.755 176.600 -0.221 0.000 0.933 134 K CA -0.572 55.674 56.287 -0.068 0.000 0.801 134 K CB 1.980 34.471 32.500 -0.015 0.000 1.271 134 K HN -0.244 nan 8.250 nan 0.000 0.430 135 Y N 1.313 121.581 120.300 -0.053 0.000 2.387 135 Y HA 0.309 4.791 4.550 -0.113 0.000 0.330 135 Y C 0.768 176.632 175.900 -0.060 0.000 1.133 135 Y CA -0.562 57.483 58.100 -0.092 0.000 1.152 135 Y CB 1.210 39.562 38.460 -0.180 0.000 1.215 135 Y HN 0.565 nan 8.280 nan 0.000 0.466 136 N N 1.164 119.947 118.700 0.139 0.000 2.408 136 N HA 0.121 4.793 4.740 -0.113 0.000 0.260 136 N C 0.686 176.220 175.510 0.040 0.000 1.242 136 N CA -0.204 52.884 53.050 0.063 0.000 0.959 136 N CB 0.729 39.242 38.487 0.042 0.000 1.201 136 N HN 0.592 nan 8.380 nan 0.000 0.511 137 K N 0.027 120.433 120.400 0.011 0.000 2.283 137 K HA -0.103 4.149 4.320 -0.113 0.000 0.202 137 K C 0.469 177.052 176.600 -0.029 0.000 1.048 137 K CA 0.980 57.260 56.287 -0.012 0.000 0.948 137 K CB 0.043 32.536 32.500 -0.012 0.000 0.742 137 K HN 0.553 nan 8.250 nan 0.000 0.458 138 D N -0.685 119.704 120.400 -0.019 0.000 2.395 138 D HA 0.038 4.610 4.640 -0.113 0.000 0.226 138 D C 0.949 177.225 176.300 -0.040 0.000 1.146 138 D CA 0.517 54.500 54.000 -0.029 0.000 0.830 138 D CB 0.332 41.123 40.800 -0.016 0.000 0.958 138 D HN 0.253 nan 8.370 nan 0.000 0.501 139 G N 0.695 109.458 108.800 -0.063 0.000 2.205 139 G HA2 -0.328 3.564 3.960 -0.113 0.000 0.261 139 G HA3 -0.328 3.564 3.960 -0.113 0.000 0.261 139 G C 0.481 175.393 174.900 0.019 0.000 0.980 139 G CA 0.516 45.544 45.100 -0.119 0.000 0.632 139 G HN 0.784 nan 8.290 nan 0.000 0.533 140 S N -0.121 115.623 115.700 0.075 0.000 2.614 140 S HA 0.676 5.078 4.470 -0.113 0.000 0.265 140 S C 0.436 175.149 174.600 0.188 0.000 1.303 140 S CA -0.609 57.658 58.200 0.110 0.000 1.000 140 S CB 1.374 64.605 63.200 0.051 0.000 0.935 140 S HN 0.621 nan 8.310 nan 0.000 0.551 141 I N 2.233 122.863 120.570 0.099 0.000 2.308 141 I HA 0.249 4.351 4.170 -0.113 0.000 0.293 141 I C 1.334 177.432 176.117 -0.032 0.000 1.078 141 I CA -0.561 60.722 61.300 -0.028 0.000 1.292 141 I CB 0.497 38.450 38.000 -0.079 0.000 1.423 141 I HN 0.906 nan 8.210 nan 0.000 0.493 142 A N 7.816 130.614 122.820 -0.038 0.000 1.855 142 A HA 0.132 4.384 4.320 -0.113 0.000 0.215 142 A C 1.007 178.571 177.584 -0.034 0.000 1.191 142 A CA 1.127 53.152 52.037 -0.020 0.000 0.613 142 A CB -0.026 18.971 19.000 -0.006 0.000 0.829 142 A HN 0.646 nan 8.150 nan 0.000 0.442 143 I N -0.900 119.635 120.570 -0.059 0.000 2.498 143 I HA 0.580 4.682 4.170 -0.113 0.000 0.290 143 I C -0.139 175.939 176.117 -0.065 0.000 1.032 143 I CA -0.626 60.646 61.300 -0.047 0.000 1.073 143 I CB 2.053 40.035 38.000 -0.030 0.000 1.251 143 I HN 0.231 nan 8.210 nan 0.000 0.426 144 A N 3.852 126.647 122.820 -0.042 0.000 2.354 144 A HA 0.760 5.012 4.320 -0.113 0.000 0.321 144 A C -0.057 177.519 177.584 -0.013 0.000 1.125 144 A CA -0.575 51.441 52.037 -0.034 0.000 0.799 144 A CB 1.477 20.463 19.000 -0.025 0.000 1.293 144 A HN 0.752 nan 8.150 nan 0.000 0.452 145 S N 1.133 116.832 115.700 -0.000 0.000 2.564 145 S HA 0.355 4.757 4.470 -0.113 0.000 0.278 145 S C -0.150 174.453 174.600 0.004 0.000 1.333 145 S CA -0.308 57.895 58.200 0.005 0.000 1.048 145 S CB 0.312 63.523 63.200 0.017 0.000 0.900 145 S HN 0.591 nan 8.310 nan 0.000 0.505 146 K N 2.248 122.649 120.400 0.000 0.000 2.154 146 K HA 0.409 4.661 4.320 -0.113 0.000 0.264 146 K C -2.486 174.115 176.600 0.002 0.000 1.008 146 K CA -1.881 54.406 56.287 0.001 0.000 0.937 146 K CB 0.132 32.630 32.500 -0.002 0.000 1.002 146 K HN 0.462 nan 8.250 nan 0.000 0.469 147 P HA 0.113 nan 4.420 nan 0.000 0.272 147 P C -0.826 176.481 177.300 0.011 0.000 1.230 147 P CA -0.263 62.843 63.100 0.010 0.000 0.788 147 P CB 0.601 32.310 31.700 0.014 0.000 0.949 148 R N 1.411 121.923 120.500 0.020 0.000 2.407 148 R HA 0.298 4.570 4.340 -0.113 0.000 0.303 148 R C 0.093 176.431 176.300 0.063 0.000 0.981 148 R CA -0.648 55.465 56.100 0.022 0.000 0.905 148 R CB 0.599 30.909 30.300 0.016 0.000 1.099 148 R HN 0.544 nan 8.270 nan 0.000 0.459 149 E N 1.359 121.597 120.200 0.063 0.000 2.415 149 E HA 0.086 4.368 4.350 -0.113 0.000 0.263 149 E C -0.261 176.460 176.600 0.202 0.000 0.995 149 E CA -0.029 56.439 56.400 0.113 0.000 0.915 149 E CB 0.904 30.666 29.700 0.104 0.000 0.951 149 E HN 0.131 nan 8.360 nan 0.000 0.449 150 V N 3.898 123.941 119.914 0.214 0.000 2.539 150 V HA 0.449 4.501 4.120 -0.113 0.000 0.292 150 V C 0.156 176.391 176.094 0.235 0.000 1.045 150 V CA -0.415 62.051 62.300 0.277 0.000 0.945 150 V CB 1.436 33.436 31.823 0.295 0.000 0.993 150 V HN 0.639 nan 8.190 nan 0.000 0.464 151 R N 2.435 123.065 120.500 0.216 0.000 2.626 151 R HA 0.407 4.679 4.340 -0.113 0.000 0.274 151 R C -1.027 175.188 176.300 -0.142 0.000 1.031 151 R CA -0.605 55.471 56.100 -0.040 0.000 0.898 151 R CB 1.930 32.091 30.300 -0.231 0.000 1.222 151 R HN 0.829 nan 8.270 nan 0.000 0.455 152 E N 3.908 123.897 120.200 -0.353 0.000 2.200 152 E HA 0.266 4.548 4.350 -0.113 0.000 0.283 152 E C -1.495 174.783 176.600 -0.536 0.000 1.015 152 E CA -0.387 55.774 56.400 -0.398 0.000 0.819 152 E CB 0.706 30.127 29.700 -0.465 0.000 1.081 152 E HN 0.355 nan 8.360 nan 0.000 0.397 153 F N 3.383 123.317 119.950 -0.028 0.000 2.518 153 F HA 0.280 4.747 4.527 -0.101 0.000 0.323 153 F C 0.239 176.046 175.800 0.012 0.000 1.129 153 F CA -0.961 56.984 58.000 -0.092 0.000 0.920 153 F CB 1.504 40.308 39.000 -0.328 0.000 1.160 153 F HN 0.498 nan 8.300 nan 0.000 0.440 154 N N 2.431 121.201 118.700 0.115 0.000 2.725 154 N HA -0.204 4.468 4.740 -0.113 0.000 0.251 154 N C 0.956 176.490 175.510 0.040 0.000 1.031 154 N CA 1.154 54.247 53.050 0.071 0.000 0.720 154 N CB -0.994 37.548 38.487 0.091 0.000 0.930 154 N HN 1.194 nan 8.380 nan 0.000 0.543 155 G N -0.680 108.104 108.800 -0.026 0.000 2.153 155 G HA2 -0.337 3.555 3.960 -0.113 0.000 0.252 155 G HA3 -0.337 3.555 3.960 -0.113 0.000 0.252 155 G C -0.233 174.603 174.900 -0.108 0.000 0.994 155 G CA 0.880 45.937 45.100 -0.071 0.000 0.698 155 G HN 0.727 nan 8.290 nan 0.000 0.521 156 Q N -0.596 119.135 119.800 -0.114 0.000 2.416 156 Q HA 0.480 4.752 4.340 -0.113 0.000 0.281 156 Q C -0.975 174.786 176.000 -0.397 0.000 1.067 156 Q CA -0.926 54.743 55.803 -0.224 0.000 0.809 156 Q CB 1.372 30.021 28.738 -0.149 0.000 1.418 156 Q HN 0.428 nan 8.270 nan 0.000 0.411 157 H N 2.467 121.215 119.070 -0.537 0.000 2.489 157 H HA 0.393 4.881 4.556 -0.114 0.000 0.322 157 H C -0.981 173.838 175.328 -0.849 0.000 1.091 157 H CA 0.269 55.916 56.048 -0.667 0.000 1.291 157 H CB 0.505 29.551 29.762 -1.193 0.000 1.436 157 H HN 0.402 nan 8.280 nan 0.000 0.480 158 F N 1.895 121.808 119.950 -0.060 0.000 2.603 158 F HA 0.405 4.864 4.527 -0.113 0.000 0.317 158 F C 0.434 176.394 175.800 0.266 0.000 1.066 158 F CA -1.087 56.989 58.000 0.127 0.000 0.941 158 F CB 1.649 40.794 39.000 0.242 0.000 1.291 158 F HN 0.348 nan 8.300 nan 0.000 0.472 159 I N 0.577 121.435 120.570 0.479 0.000 2.603 159 I HA 0.661 4.763 4.170 -0.113 0.000 0.300 159 I C -1.433 174.795 176.117 0.185 0.000 1.017 159 I CA -1.206 60.303 61.300 0.347 0.000 1.098 159 I CB 1.960 40.090 38.000 0.217 0.000 1.279 159 I HN 0.420 nan 8.210 nan 0.000 0.437 160 L N 4.601 125.801 121.223 -0.038 0.000 2.290 160 L HA 0.449 4.721 4.340 -0.113 0.000 0.284 160 L C -0.312 176.309 176.870 -0.414 0.000 1.078 160 L CA 0.612 55.153 54.840 -0.499 0.000 0.815 160 L CB 0.272 42.042 42.059 -0.481 0.000 1.162 160 L HN 0.600 nan 8.230 nan 0.000 0.435 161 E N 4.448 124.244 120.200 -0.674 0.000 2.212 161 E HA 0.385 4.667 4.350 -0.113 0.000 0.268 161 E C -0.952 175.293 176.600 -0.591 0.000 0.902 161 E CA -0.561 55.467 56.400 -0.620 0.000 0.779 161 E CB 1.865 31.111 29.700 -0.756 0.000 1.172 161 E HN 0.590 nan 8.360 nan 0.000 0.409 162 E N 0.613 120.647 120.200 -0.277 0.000 2.222 162 E HA 0.521 4.803 4.350 -0.113 0.000 0.272 162 E C -0.463 176.134 176.600 -0.007 0.000 0.982 162 E CA -0.837 55.485 56.400 -0.129 0.000 0.842 162 E CB 1.730 31.382 29.700 -0.080 0.000 1.144 162 E HN 0.526 nan 8.360 nan 0.000 0.397 163 A N 2.675 125.531 122.820 0.059 0.000 2.520 163 A HA 0.160 4.412 4.320 -0.113 0.000 0.235 163 A C -0.074 177.550 177.584 0.067 0.000 1.065 163 A CA 0.284 52.383 52.037 0.104 0.000 0.764 163 A CB 0.007 19.059 19.000 0.087 0.000 1.002 163 A HN 0.536 nan 8.150 nan 0.000 0.502 164 I N 1.680 122.297 120.570 0.077 0.000 2.362 164 I HA 0.442 4.544 4.170 -0.113 0.000 0.289 164 I C 0.414 176.564 176.117 0.054 0.000 0.994 164 I CA -0.149 61.186 61.300 0.059 0.000 1.158 164 I CB 1.440 39.479 38.000 0.065 0.000 1.315 164 I HN 0.756 nan 8.210 nan 0.000 0.451 165 R N 3.729 124.256 120.500 0.045 0.000 2.686 165 R HA 0.696 4.968 4.340 -0.113 0.000 0.283 165 R C -0.536 175.789 176.300 0.042 0.000 0.978 165 R CA -0.577 55.548 56.100 0.041 0.000 0.897 165 R CB 2.195 32.517 30.300 0.037 0.000 1.192 165 R HN 0.764 nan 8.270 nan 0.000 0.457 166 G N 0.715 109.541 108.800 0.044 0.000 2.434 166 G HA2 0.147 4.039 3.960 -0.113 0.000 0.330 166 G HA3 0.147 4.039 3.960 -0.113 0.000 0.330 166 G C -0.133 174.792 174.900 0.040 0.000 1.155 166 G CA -0.494 44.639 45.100 0.057 0.000 0.917 166 G HN 0.683 nan 8.290 nan 0.000 0.493 167 D N -0.393 120.054 120.400 0.078 0.000 2.149 167 D HA 0.024 4.596 4.640 -0.113 0.000 0.201 167 D C -0.059 176.165 176.300 -0.126 0.000 0.972 167 D CA 1.313 55.337 54.000 0.041 0.000 0.835 167 D CB 0.167 41.094 40.800 0.211 0.000 0.966 167 D HN 0.201 nan 8.370 nan 0.000 0.476 168 F N -0.543 119.427 119.950 0.034 0.000 2.599 168 F HA 0.567 5.026 4.527 -0.113 0.000 0.311 168 F C -0.435 175.380 175.800 0.025 0.000 1.076 168 F CA -1.255 56.764 58.000 0.032 0.000 0.937 168 F CB 1.984 40.994 39.000 0.017 0.000 1.282 168 F HN -0.296 nan 8.300 nan 0.000 0.460 169 A N 2.813 125.749 122.820 0.193 0.000 2.356 169 A HA 0.831 5.083 4.320 -0.113 0.000 0.310 169 A C -1.598 176.059 177.584 0.121 0.000 1.075 169 A CA -0.594 51.516 52.037 0.122 0.000 0.746 169 A CB 0.912 19.951 19.000 0.064 0.000 1.221 169 A HN 0.725 nan 8.150 nan 0.000 0.443 170 L N 3.207 124.488 121.223 0.096 0.000 2.280 170 L HA 0.588 4.860 4.340 -0.113 0.000 0.287 170 L C -0.886 176.033 176.870 0.083 0.000 1.023 170 L CA -0.744 54.141 54.840 0.074 0.000 0.819 170 L CB 1.337 43.422 42.059 0.043 0.000 1.212 170 L HN 0.419 nan 8.230 nan 0.000 0.420 171 V N 2.812 122.784 119.914 0.096 0.000 2.656 171 V HA 0.446 4.498 4.120 -0.113 0.000 0.307 171 V C -0.293 175.896 176.094 0.158 0.000 1.051 171 V CA -0.831 61.551 62.300 0.137 0.000 0.893 171 V CB 2.406 34.317 31.823 0.147 0.000 0.999 171 V HN 0.589 nan 8.190 nan 0.000 0.426 172 K N 3.338 123.860 120.400 0.205 0.000 2.182 172 K HA 0.888 5.140 4.320 -0.113 0.000 0.262 172 K C -0.654 176.111 176.600 0.274 0.000 0.957 172 K CA 0.000 56.415 56.287 0.213 0.000 0.842 172 K CB 1.672 34.294 32.500 0.202 0.000 1.099 172 K HN 0.964 nan 8.250 nan 0.000 0.438 173 A N 3.175 126.079 122.820 0.140 0.000 2.566 173 A HA 0.465 4.717 4.320 -0.113 0.000 0.292 173 A C -0.661 176.949 177.584 0.043 0.000 1.112 173 A CA -0.802 51.218 52.037 -0.028 0.000 0.707 173 A CB 0.246 18.990 19.000 -0.426 0.000 1.302 173 A HN 0.908 nan 8.150 nan 0.000 0.409 174 W N 1.109 122.295 121.300 -0.190 0.000 2.474 174 W HA 0.253 4.842 4.660 -0.118 0.000 0.319 174 W C 0.137 176.606 176.519 -0.083 0.000 1.165 174 W CA 1.322 58.595 57.345 -0.121 0.000 1.356 174 W CB 0.010 29.427 29.460 -0.071 0.000 1.172 174 W HN 0.544 nan 8.180 nan 0.000 0.478 175 K N -0.313 119.991 120.400 -0.159 0.000 2.375 175 K HA 0.632 4.884 4.320 -0.113 0.000 0.249 175 K C -1.223 175.388 176.600 0.018 0.000 0.942 175 K CA -0.737 55.435 56.287 -0.193 0.000 0.806 175 K CB 2.216 34.493 32.500 -0.371 0.000 1.227 175 K HN -0.116 nan 8.250 nan 0.000 0.430 176 A N 1.717 124.590 122.820 0.090 0.000 2.414 176 A HA 0.465 4.717 4.320 -0.113 0.000 0.306 176 A C -1.175 176.506 177.584 0.162 0.000 1.054 176 A CA -0.822 51.323 52.037 0.179 0.000 0.724 176 A CB 1.029 20.096 19.000 0.111 0.000 1.267 176 A HN 0.812 nan 8.150 nan 0.000 0.418 177 D N 0.703 121.233 120.400 0.216 0.000 2.423 177 D HA 0.246 4.818 4.640 -0.113 0.000 0.255 177 D C 0.633 177.020 176.300 0.146 0.000 1.174 177 D CA -0.350 53.652 54.000 0.003 0.000 1.008 177 D CB 0.378 41.110 40.800 -0.114 0.000 1.101 177 D HN 0.484 nan 8.370 nan 0.000 0.516 178 Q N -0.572 119.249 119.800 0.035 0.000 2.437 178 Q HA 0.011 4.283 4.340 -0.113 0.000 0.210 178 Q C 1.647 177.752 176.000 0.175 0.000 0.972 178 Q CA 1.185 56.982 55.803 -0.010 0.000 0.903 178 Q CB -0.124 28.515 28.738 -0.166 0.000 0.967 178 Q HN 0.612 nan 8.270 nan 0.000 0.486 179 A N -0.058 122.873 122.820 0.185 0.000 2.123 179 A HA 0.283 4.535 4.320 -0.113 0.000 0.214 179 A C 1.654 179.383 177.584 0.242 0.000 1.152 179 A CA 0.986 53.137 52.037 0.190 0.000 0.728 179 A CB -0.037 19.029 19.000 0.109 0.000 0.814 179 A HN 0.440 nan 8.150 nan 0.000 0.464 180 G N -1.180 107.783 108.800 0.272 0.000 2.184 180 G HA2 -0.188 3.704 3.960 -0.113 0.000 0.206 180 G HA3 -0.188 3.704 3.960 -0.113 0.000 0.206 180 G C -0.087 174.867 174.900 0.089 0.000 0.995 180 G CA -0.052 45.117 45.100 0.115 0.000 0.651 180 G HN 0.416 nan 8.290 nan 0.000 0.511 181 N N 0.138 118.923 118.700 0.141 0.000 2.453 181 N HA 0.475 5.147 4.740 -0.113 0.000 0.253 181 N C -0.088 175.465 175.510 0.072 0.000 1.252 181 N CA 0.476 53.591 53.050 0.109 0.000 0.917 181 N CB 1.901 40.486 38.487 0.164 0.000 1.117 181 N HN 0.199 nan 8.380 nan 0.000 0.442 182 V N 0.098 119.937 119.914 -0.125 0.000 2.925 182 V HA 0.558 4.610 4.120 -0.113 0.000 0.311 182 V C 0.087 175.842 176.094 -0.565 0.000 1.104 182 V CA -0.704 61.426 62.300 -0.283 0.000 0.954 182 V CB 2.212 33.887 31.823 -0.248 0.000 1.022 182 V HN 0.926 nan 8.190 nan 0.000 0.427 183 T N -0.008 114.143 114.554 -0.671 0.000 2.887 183 T HA 0.851 5.133 4.350 -0.113 0.000 0.292 183 T C -1.176 173.279 174.700 -0.408 0.000 1.087 183 T CA -0.582 61.167 62.100 -0.585 0.000 1.009 183 T CB 1.954 70.375 68.868 -0.744 0.000 1.203 183 T HN 0.201 nan 8.240 nan 0.000 0.518 184 F N -0.288 119.928 119.950 0.442 0.000 2.577 184 F HA 0.720 5.184 4.527 -0.106 0.000 0.318 184 F C 0.379 176.313 175.800 0.224 0.000 1.065 184 F CA -1.239 56.930 58.000 0.282 0.000 0.929 184 F CB 2.205 41.271 39.000 0.111 0.000 1.237 184 F HN 0.589 nan 8.300 nan 0.000 0.468 185 R N 2.527 123.114 120.500 0.144 0.000 2.343 185 R HA 0.454 4.726 4.340 -0.113 0.000 0.320 185 R C -0.202 175.826 176.300 -0.453 0.000 0.956 185 R CA -0.257 55.656 56.100 -0.312 0.000 0.836 185 R CB 0.598 30.364 30.300 -0.890 0.000 1.151 185 R HN 0.801 nan 8.270 nan 0.000 0.450 186 K N 0.730 120.672 120.400 -0.762 0.000 1.882 186 K HA -0.282 3.970 4.320 -0.113 0.000 0.199 186 K C 0.599 176.543 176.600 -1.093 0.000 1.562 186 K CA 1.702 57.048 56.287 -1.567 0.000 0.515 186 K CB -1.479 30.478 32.500 -0.906 0.000 0.682 186 K HN 0.743 nan 8.250 nan 0.000 0.843 187 S N 0.471 115.799 115.700 -0.620 0.000 2.650 187 S HA 0.225 4.627 4.470 -0.113 0.000 0.219 187 S C 1.464 175.947 174.600 -0.196 0.000 0.960 187 S CA 0.587 58.612 58.200 -0.292 0.000 0.925 187 S CB 0.383 63.496 63.200 -0.146 0.000 0.775 187 S HN 0.606 nan 8.310 nan 0.000 0.525 188 A N 1.554 124.266 122.820 -0.180 0.000 2.239 188 A HA 0.159 4.411 4.320 -0.113 0.000 0.209 188 A C 2.151 179.723 177.584 -0.020 0.000 1.171 188 A CA 0.523 52.531 52.037 -0.048 0.000 0.768 188 A CB -0.529 18.455 19.000 -0.027 0.000 0.790 188 A HN 0.584 nan 8.150 nan 0.000 0.478 189 R N 0.637 121.044 120.500 -0.155 0.000 2.055 189 R HA -0.174 4.098 4.340 -0.113 0.000 0.228 189 R C 1.709 177.796 176.300 -0.355 0.000 1.143 189 R CA 1.703 57.561 56.100 -0.403 0.000 0.945 189 R CB -0.446 29.569 30.300 -0.475 0.000 0.841 189 R HN 0.703 nan 8.270 nan 0.000 0.429 190 N N -0.732 117.809 118.700 -0.265 0.000 1.109 190 N HA -0.356 4.316 4.740 -0.113 0.000 0.142 190 N C 0.912 176.289 175.510 -0.221 0.000 0.434 190 N CA 2.614 55.550 53.050 -0.190 0.000 0.976 190 N CB -1.494 37.023 38.487 0.050 0.000 1.494 190 N HN 0.234 nan 8.380 nan 0.000 0.474 191 F N 0.216 120.133 119.950 -0.055 0.000 2.743 191 F HA 0.274 4.744 4.527 -0.094 0.000 0.297 191 F C 2.101 177.853 175.800 -0.079 0.000 1.131 191 F CA 0.036 58.016 58.000 -0.033 0.000 1.426 191 F CB -0.229 38.796 39.000 0.042 0.000 1.116 191 F HN 0.265 nan 8.300 nan 0.000 0.583 192 N N 0.571 119.280 118.700 0.014 0.000 2.166 192 N HA -0.186 4.486 4.740 -0.113 0.000 0.186 192 N C 2.065 177.512 175.510 -0.105 0.000 1.019 192 N CA 1.115 54.163 53.050 -0.003 0.000 0.856 192 N CB -0.349 38.173 38.487 0.059 0.000 0.993 192 N HN 0.345 nan 8.380 nan 0.000 0.426 193 L N 1.980 122.976 121.223 -0.378 0.000 1.988 193 L HA -0.044 4.229 4.340 -0.113 0.000 0.207 193 L C -0.771 175.994 176.870 -0.176 0.000 1.071 193 L CA 1.491 56.145 54.840 -0.309 0.000 0.744 193 L CB -1.195 40.597 42.059 -0.445 0.000 0.893 193 L HN 0.070 nan 8.230 nan 0.000 0.433 194 P HA -0.212 nan 4.420 nan 0.000 0.215 194 P C 1.842 179.095 177.300 -0.079 0.000 1.153 194 P CA 1.861 64.880 63.100 -0.135 0.000 0.853 194 P CB -0.173 31.460 31.700 -0.112 0.000 0.788 195 M N -1.123 118.476 119.600 -0.001 0.000 2.267 195 M HA -0.157 4.255 4.480 -0.113 0.000 0.263 195 M C 2.342 178.640 176.300 -0.004 0.000 1.063 195 M CA 1.258 56.580 55.300 0.035 0.000 1.090 195 M CB -0.993 31.663 32.600 0.093 0.000 1.392 195 M HN 0.026 nan 8.290 nan 0.000 0.422 196 C N 0.731 120.011 119.300 -0.033 0.000 2.437 196 C HA -0.094 4.298 4.460 -0.113 0.000 0.283 196 C C 2.239 177.149 174.990 -0.133 0.000 1.424 196 C CA 1.034 60.023 59.018 -0.050 0.000 1.782 196 C CB -0.845 26.897 27.740 0.003 0.000 1.833 196 C HN 0.450 nan 8.230 nan 0.000 0.532 197 K N -0.296 119.977 120.400 -0.212 0.000 2.354 197 K HA 0.236 4.488 4.320 -0.113 0.000 0.194 197 K C 1.176 177.753 176.600 -0.038 0.000 1.038 197 K CA 0.628 56.771 56.287 -0.240 0.000 1.052 197 K CB 0.253 32.446 32.500 -0.512 0.000 0.861 197 K HN 0.281 nan 8.250 nan 0.000 0.535 198 A N 1.167 123.972 122.820 -0.025 0.000 2.545 198 A HA 0.563 4.815 4.320 -0.113 0.000 0.277 198 A C 0.068 177.669 177.584 0.029 0.000 1.301 198 A CA -0.279 51.766 52.037 0.014 0.000 0.935 198 A CB 0.246 19.257 19.000 0.017 0.000 1.093 198 A HN 0.172 nan 8.150 nan 0.000 0.519 199 A N -0.860 121.977 122.820 0.028 0.000 2.454 199 A HA 0.648 4.900 4.320 -0.113 0.000 0.302 199 A C 0.584 178.186 177.584 0.030 0.000 1.079 199 A CA -0.064 51.983 52.037 0.018 0.000 0.731 199 A CB 0.960 19.967 19.000 0.012 0.000 1.299 199 A HN 0.111 nan 8.150 nan 0.000 0.413 200 E N 0.719 120.900 120.200 -0.031 0.000 2.038 200 E HA -0.061 4.221 4.350 -0.113 0.000 0.195 200 E C 0.318 176.904 176.600 -0.023 0.000 1.000 200 E CA 2.315 58.684 56.400 -0.052 0.000 0.803 200 E CB 0.033 29.649 29.700 -0.140 0.000 0.750 200 E HN 0.605 nan 8.360 nan 0.000 0.448 201 T N 0.714 115.141 114.554 -0.210 0.000 2.809 201 T HA 0.419 4.701 4.350 -0.113 0.000 0.284 201 T C -0.828 173.861 174.700 -0.018 0.000 0.992 201 T CA -0.360 61.695 62.100 -0.075 0.000 0.957 201 T CB 1.428 69.978 68.868 -0.530 0.000 0.942 201 T HN 0.194 nan 8.240 nan 0.000 0.439 202 T N 0.287 114.855 114.554 0.023 0.000 2.771 202 T HA 0.673 4.955 4.350 -0.113 0.000 0.281 202 T C -0.327 174.377 174.700 0.007 0.000 0.982 202 T CA -0.725 61.332 62.100 -0.070 0.000 0.978 202 T CB 0.824 69.541 68.868 -0.253 0.000 0.930 202 T HN 0.288 nan 8.240 nan 0.000 0.447 203 V N 4.110 124.060 119.914 0.059 0.000 2.378 203 V HA 0.522 4.574 4.120 -0.113 0.000 0.288 203 V C -0.198 175.916 176.094 0.032 0.000 1.016 203 V CA -0.817 61.506 62.300 0.039 0.000 0.840 203 V CB 1.464 33.313 31.823 0.043 0.000 0.994 203 V HN 0.891 nan 8.190 nan 0.000 0.431 204 V N 5.137 125.061 119.914 0.017 0.000 2.459 204 V HA 0.497 4.549 4.120 -0.113 0.000 0.295 204 V C -0.024 176.099 176.094 0.049 0.000 1.029 204 V CA -0.654 61.669 62.300 0.038 0.000 0.874 204 V CB 1.893 33.727 31.823 0.017 0.000 0.985 204 V HN 1.053 nan 8.190 nan 0.000 0.438 205 E N 4.432 124.687 120.200 0.091 0.000 2.179 205 E HA 0.763 5.045 4.350 -0.113 0.000 0.275 205 E C -0.938 175.764 176.600 0.170 0.000 0.945 205 E CA -0.762 55.722 56.400 0.140 0.000 0.792 205 E CB 2.294 32.095 29.700 0.169 0.000 1.125 205 E HN 0.505 nan 8.360 nan 0.000 0.397 206 V N -0.061 119.965 119.914 0.186 0.000 2.914 206 V HA 0.354 4.406 4.120 -0.113 0.000 0.314 206 V C 0.484 176.686 176.094 0.180 0.000 1.084 206 V CA -0.792 61.588 62.300 0.132 0.000 0.963 206 V CB 1.734 33.597 31.823 0.067 0.000 1.025 206 V HN 0.881 nan 8.190 nan 0.000 0.432 207 E N 0.848 121.066 120.200 0.030 0.000 2.158 207 E HA 0.098 4.380 4.350 -0.113 0.000 0.191 207 E C 0.417 177.079 176.600 0.103 0.000 0.982 207 E CA 1.027 57.431 56.400 0.006 0.000 0.823 207 E CB 0.496 30.131 29.700 -0.107 0.000 0.766 207 E HN 0.831 nan 8.360 nan 0.000 0.468 208 E N 0.282 120.503 120.200 0.035 0.000 2.343 208 E HA 0.354 4.636 4.350 -0.113 0.000 0.278 208 E C -1.511 175.075 176.600 -0.024 0.000 0.910 208 E CA -0.422 55.975 56.400 -0.006 0.000 0.757 208 E CB 1.654 31.304 29.700 -0.083 0.000 1.218 208 E HN -0.069 nan 8.360 nan 0.000 0.435 209 I N 4.846 125.412 120.570 -0.006 0.000 2.355 209 I HA 0.293 4.395 4.170 -0.113 0.000 0.288 209 I C 0.207 176.274 176.117 -0.083 0.000 0.999 209 I CA -0.845 60.453 61.300 -0.003 0.000 1.163 209 I CB 1.329 39.367 38.000 0.062 0.000 1.316 209 I HN 0.340 nan 8.210 nan 0.000 0.454 210 V N 2.404 122.222 119.914 -0.160 0.000 3.267 210 V HA 0.573 4.625 4.120 -0.113 0.000 0.317 210 V C -0.130 175.822 176.094 -0.235 0.000 1.131 210 V CA -0.802 61.354 62.300 -0.241 0.000 1.031 210 V CB 1.629 33.210 31.823 -0.402 0.000 1.159 210 V HN 0.447 nan 8.190 nan 0.000 0.454 211 D N 0.573 120.829 120.400 -0.238 0.000 2.339 211 D HA 0.405 4.977 4.640 -0.113 0.000 0.245 211 D C 0.198 176.363 176.300 -0.226 0.000 1.115 211 D CA 0.089 53.973 54.000 -0.194 0.000 0.917 211 D CB 1.289 41.996 40.800 -0.154 0.000 1.192 211 D HN 0.562 nan 8.370 nan 0.000 0.428 212 I N 0.816 121.297 120.570 -0.149 0.000 2.683 212 I HA 0.105 4.207 4.170 -0.113 0.000 0.286 212 I C 1.647 177.694 176.117 -0.117 0.000 1.175 212 I CA 0.812 62.044 61.300 -0.114 0.000 1.429 212 I CB 0.366 38.333 38.000 -0.055 0.000 1.371 212 I HN 0.712 nan 8.210 nan 0.000 0.569 213 G N 3.417 112.151 108.800 -0.110 0.000 2.213 213 G HA2 -0.289 3.603 3.960 -0.113 0.000 0.226 213 G HA3 -0.289 3.603 3.960 -0.113 0.000 0.226 213 G C 1.004 175.826 174.900 -0.129 0.000 0.992 213 G CA 0.350 45.399 45.100 -0.086 0.000 0.632 213 G HN 0.559 nan 8.290 nan 0.000 0.511 214 S N 0.088 115.628 115.700 -0.267 0.000 2.382 214 S HA 0.218 4.620 4.470 -0.113 0.000 0.228 214 S C 0.826 175.270 174.600 -0.260 0.000 1.027 214 S CA 0.820 58.816 58.200 -0.340 0.000 0.991 214 S CB -0.142 62.720 63.200 -0.564 0.000 0.823 214 S HN 0.382 nan 8.310 nan 0.000 0.469 215 F N 1.706 121.607 119.950 -0.082 0.000 2.384 215 F HA 0.569 5.032 4.527 -0.106 0.000 0.338 215 F C 0.718 176.488 175.800 -0.049 0.000 1.103 215 F CA -2.062 55.888 58.000 -0.082 0.000 1.157 215 F CB 0.077 39.016 39.000 -0.102 0.000 1.167 215 F HN -0.032 nan 8.300 nan 0.000 0.529 216 A N 5.428 128.348 122.820 0.168 0.000 2.488 216 A HA 0.296 4.548 4.320 -0.113 0.000 0.249 216 A C -1.375 176.263 177.584 0.089 0.000 1.083 216 A CA -1.064 51.030 52.037 0.096 0.000 0.768 216 A CB -0.226 18.817 19.000 0.072 0.000 1.017 216 A HN 0.591 nan 8.150 nan 0.000 0.496 217 P HA -0.159 nan 4.420 nan 0.000 0.219 217 P C 0.621 177.945 177.300 0.040 0.000 1.146 217 P CA 1.277 64.412 63.100 0.057 0.000 0.808 217 P CB 0.269 31.996 31.700 0.045 0.000 0.779 218 E N -0.049 120.175 120.200 0.039 0.000 2.204 218 E HA -0.105 4.177 4.350 -0.113 0.000 0.194 218 E C 0.960 177.586 176.600 0.044 0.000 0.989 218 E CA 0.940 57.364 56.400 0.040 0.000 0.824 218 E CB -0.486 29.238 29.700 0.040 0.000 0.756 218 E HN 0.307 nan 8.360 nan 0.000 0.477 219 D N -0.198 120.217 120.400 0.024 0.000 2.388 219 D HA 0.119 4.691 4.640 -0.113 0.000 0.221 219 D C -0.197 175.978 176.300 -0.209 0.000 1.133 219 D CA -0.015 53.984 54.000 -0.003 0.000 0.831 219 D CB 0.254 41.066 40.800 0.019 0.000 0.962 219 D HN 0.179 nan 8.370 nan 0.000 0.502 220 I N 0.983 121.453 120.570 -0.166 0.000 2.379 220 I HA 0.050 4.152 4.170 -0.113 0.000 0.290 220 I C 1.428 177.493 176.117 -0.087 0.000 1.063 220 I CA -0.167 60.957 61.300 -0.292 0.000 1.351 220 I CB 0.731 38.649 38.000 -0.137 0.000 1.410 220 I HN -0.021 nan 8.210 nan 0.000 0.505 221 H N 5.961 124.994 119.070 -0.061 0.000 2.372 221 H HA 0.194 4.682 4.556 -0.112 0.000 0.301 221 H C 0.099 175.518 175.328 0.151 0.000 1.065 221 H CA 0.425 56.532 56.048 0.098 0.000 1.364 221 H CB 0.544 30.475 29.762 0.282 0.000 1.406 221 H HN 0.330 nan 8.280 nan 0.000 0.521 222 I N 2.053 122.767 120.570 0.239 0.000 2.420 222 I HA 0.233 4.335 4.170 -0.113 0.000 0.282 222 I C -2.537 173.684 176.117 0.174 0.000 1.019 222 I CA -2.693 58.751 61.300 0.240 0.000 1.130 222 I CB 1.632 39.792 38.000 0.266 0.000 1.262 222 I HN -0.155 nan 8.210 nan 0.000 0.454 223 P HA 0.112 nan 4.420 nan 0.000 0.269 223 P C 0.810 178.163 177.300 0.089 0.000 1.215 223 P CA -0.328 62.841 63.100 0.115 0.000 0.780 223 P CB 0.592 32.336 31.700 0.073 0.000 0.898 224 K N 2.841 123.269 120.400 0.046 0.000 2.218 224 K HA -0.186 4.066 4.320 -0.113 0.000 0.205 224 K C 1.714 178.319 176.600 0.009 0.000 1.046 224 K CA 1.540 57.850 56.287 0.040 0.000 0.933 224 K CB -0.962 31.569 32.500 0.051 0.000 0.728 224 K HN 0.333 nan 8.250 nan 0.000 0.454 225 I N 0.685 121.206 120.570 -0.082 0.000 2.315 225 I HA -0.314 3.788 4.170 -0.113 0.000 0.251 225 I C 1.477 177.515 176.117 -0.131 0.000 1.125 225 I CA 1.463 62.665 61.300 -0.162 0.000 1.392 225 I CB 0.004 37.803 38.000 -0.336 0.000 1.065 225 I HN 0.124 nan 8.210 nan 0.000 0.424 226 Y N -0.046 120.270 120.300 0.027 0.000 2.475 226 Y HA 0.122 4.609 4.550 -0.104 0.000 0.289 226 Y C 0.922 176.688 175.900 -0.223 0.000 1.121 226 Y CA 0.038 58.101 58.100 -0.062 0.000 1.257 226 Y CB -0.357 38.082 38.460 -0.035 0.000 1.026 226 Y HN -0.158 nan 8.280 nan 0.000 0.555 227 V N 1.186 121.120 119.914 0.032 0.000 2.353 227 V HA 0.073 4.125 4.120 -0.113 0.000 0.264 227 V C 0.315 176.431 176.094 0.037 0.000 1.049 227 V CA -0.209 62.071 62.300 -0.033 0.000 0.896 227 V CB 0.353 32.171 31.823 -0.007 0.000 1.025 227 V HN 0.450 nan 8.190 nan 0.000 0.475 228 H N 3.419 122.502 119.070 0.023 0.000 2.418 228 H HA 0.294 4.783 4.556 -0.112 0.000 0.300 228 H C 0.640 175.986 175.328 0.031 0.000 1.041 228 H CA 0.143 56.202 56.048 0.019 0.000 1.364 228 H CB 0.534 30.306 29.762 0.018 0.000 1.439 228 H HN 0.413 nan 8.280 nan 0.000 0.540 229 R N 1.024 121.606 120.500 0.137 0.000 2.575 229 R HA 0.417 4.689 4.340 -0.113 0.000 0.293 229 R C -1.877 174.426 176.300 0.006 0.000 0.983 229 R CA -0.886 55.291 56.100 0.128 0.000 0.887 229 R CB 2.741 33.081 30.300 0.065 0.000 1.184 229 R HN -0.032 nan 8.270 nan 0.000 0.445 230 L N 2.895 124.099 121.223 -0.033 0.000 2.385 230 L HA 0.615 4.887 4.340 -0.113 0.000 0.273 230 L C -1.371 175.536 176.870 0.060 0.000 0.990 230 L CA -0.800 53.973 54.840 -0.113 0.000 0.821 230 L CB 2.129 43.917 42.059 -0.452 0.000 1.279 230 L HN 0.442 nan 8.230 nan 0.000 0.412 231 V N 4.986 124.953 119.914 0.088 0.000 2.789 231 V HA 0.517 4.569 4.120 -0.113 0.000 0.311 231 V C -0.770 175.418 176.094 0.156 0.000 1.073 231 V CA -0.824 61.567 62.300 0.151 0.000 0.921 231 V CB 2.094 33.976 31.823 0.099 0.000 1.009 231 V HN 0.866 nan 8.190 nan 0.000 0.426 232 K N 4.599 125.105 120.400 0.177 0.000 2.276 232 K HA 0.559 4.811 4.320 -0.113 0.000 0.285 232 K C 0.311 177.010 176.600 0.165 0.000 1.062 232 K CA 0.025 56.421 56.287 0.181 0.000 0.918 232 K CB 0.801 33.399 32.500 0.163 0.000 1.055 232 K HN 0.967 nan 8.250 nan 0.000 0.477 233 G N 2.900 111.843 108.800 0.238 0.000 2.365 233 G HA2 -0.057 3.835 3.960 -0.113 0.000 0.249 233 G HA3 -0.057 3.835 3.960 -0.113 0.000 0.249 233 G C 0.416 175.290 174.900 -0.044 0.000 1.288 233 G CA -0.293 44.836 45.100 0.049 0.000 0.887 233 G HN 0.945 nan 8.290 nan 0.000 0.524 234 E N 1.433 121.559 120.200 -0.124 0.000 2.046 234 E HA -0.030 4.252 4.350 -0.113 0.000 0.190 234 E C 0.876 177.408 176.600 -0.114 0.000 0.982 234 E CA 0.753 57.111 56.400 -0.069 0.000 0.800 234 E CB 0.103 29.774 29.700 -0.048 0.000 0.756 234 E HN 0.443 nan 8.360 nan 0.000 0.449 235 K N -0.284 119.956 120.400 -0.266 0.000 2.426 235 K HA 0.225 4.477 4.320 -0.113 0.000 0.254 235 K C -1.994 174.360 176.600 -0.410 0.000 0.936 235 K CA -0.561 55.608 56.287 -0.198 0.000 0.801 235 K CB 1.085 33.532 32.500 -0.087 0.000 1.139 235 K HN -0.087 nan 8.250 nan 0.000 0.424 236 Y N 2.371 122.726 120.300 0.092 0.000 2.363 236 Y HA 0.199 4.681 4.550 -0.113 0.000 0.325 236 Y C 0.324 176.279 175.900 0.093 0.000 0.984 236 Y CA -0.663 57.501 58.100 0.106 0.000 1.248 236 Y CB 1.989 40.510 38.460 0.101 0.000 1.116 236 Y HN 0.693 nan 8.280 nan 0.000 0.470 237 E N 2.187 122.531 120.200 0.239 0.000 2.481 237 E HA -0.022 4.260 4.350 -0.113 0.000 0.195 237 E C 0.152 176.805 176.600 0.088 0.000 1.047 237 E CA 0.064 56.536 56.400 0.120 0.000 0.867 237 E CB 0.187 29.913 29.700 0.043 0.000 0.858 237 E HN 0.438 nan 8.360 nan 0.000 0.513 238 K N 1.393 121.882 120.400 0.148 0.000 3.071 238 K HA -0.210 4.042 4.320 -0.113 0.000 0.262 238 K C -0.493 176.134 176.600 0.046 0.000 0.977 238 K CA 0.619 56.961 56.287 0.092 0.000 0.721 238 K CB -1.482 31.054 32.500 0.061 0.000 1.293 238 K HN 0.277 nan 8.250 nan 0.000 0.475 239 R N 0.221 120.748 120.500 0.044 0.000 2.491 239 R HA 0.307 4.579 4.340 -0.113 0.000 0.283 239 R C 0.754 177.064 176.300 0.016 0.000 1.072 239 R CA -0.021 56.057 56.100 -0.036 0.000 1.048 239 R CB 0.479 30.672 30.300 -0.178 0.000 0.983 239 R HN 0.163 nan 8.270 nan 0.000 0.450 240 I N 1.958 122.522 120.570 -0.009 0.000 2.389 240 I HA 0.064 4.166 4.170 -0.113 0.000 0.288 240 I C 1.378 177.498 176.117 0.005 0.000 0.999 240 I CA -0.202 61.104 61.300 0.011 0.000 1.129 240 I CB 1.948 39.949 38.000 0.002 0.000 1.288 240 I HN 0.721 nan 8.210 nan 0.000 0.444 241 E N 6.006 126.222 120.200 0.027 0.000 2.028 241 E HA 0.041 4.323 4.350 -0.113 0.000 0.190 241 E C 0.411 177.018 176.600 0.011 0.000 0.984 241 E CA 0.938 57.352 56.400 0.025 0.000 0.800 241 E CB 0.485 30.210 29.700 0.042 0.000 0.758 241 E HN 0.466 nan 8.360 nan 0.000 0.448 242 R N 1.143 121.651 120.500 0.013 0.000 2.352 242 R HA 0.231 4.503 4.340 -0.113 0.000 0.304 242 R C -1.276 175.007 176.300 -0.028 0.000 1.104 242 R CA -0.657 55.439 56.100 -0.008 0.000 0.991 242 R CB 1.322 31.623 30.300 0.001 0.000 1.140 242 R HN 0.095 nan 8.270 nan 0.000 0.540 243 L N 2.708 123.908 121.223 -0.040 0.000 2.407 243 L HA 0.180 4.452 4.340 -0.113 0.000 0.282 243 L C -0.657 176.152 176.870 -0.102 0.000 1.110 243 L CA 0.571 55.380 54.840 -0.052 0.000 0.863 243 L CB 0.860 42.895 42.059 -0.040 0.000 1.207 243 L HN 0.396 nan 8.230 nan 0.000 0.454 244 S N 4.706 120.315 115.700 -0.152 0.000 2.601 244 S HA 0.565 4.967 4.470 -0.113 0.000 0.312 244 S C -0.510 173.955 174.600 -0.226 0.000 1.107 244 S CA -0.655 57.355 58.200 -0.317 0.000 1.129 244 S CB 1.052 63.850 63.200 -0.670 0.000 0.982 244 S HN 0.354 nan 8.310 nan 0.000 0.469 245 V N 3.692 123.526 119.914 -0.133 0.000 2.459 245 V HA 0.481 4.533 4.120 -0.113 0.000 0.295 245 V C 0.647 176.737 176.094 -0.006 0.000 1.029 245 V CA -1.022 61.256 62.300 -0.036 0.000 0.874 245 V CB 1.495 33.305 31.823 -0.022 0.000 0.985 245 V HN 0.786 nan 8.190 nan 0.000 0.438 261 N N -0.109 118.579 118.700 -0.019 0.000 2.272 261 N HA -0.139 4.533 4.740 -0.113 0.000 0.185 261 N C 1.493 176.945 175.510 -0.097 0.000 1.014 261 N CA 1.553 54.580 53.050 -0.039 0.000 0.870 261 N CB -0.644 37.830 38.487 -0.021 0.000 0.975 261 N HN 0.252 nan 8.380 nan 0.000 0.433 262 V N 1.209 121.065 119.914 -0.097 0.000 2.323 262 V HA -0.074 3.978 4.120 -0.113 0.000 0.244 262 V C 2.808 178.821 176.094 -0.136 0.000 1.041 262 V CA 1.266 63.479 62.300 -0.146 0.000 1.025 262 V CB -0.454 31.306 31.823 -0.104 0.000 0.656 262 V HN 0.269 nan 8.190 nan 0.000 0.451 263 R N -0.188 120.263 120.500 -0.082 0.000 2.083 263 R HA -0.214 4.058 4.340 -0.113 0.000 0.237 263 R C 2.345 178.593 176.300 -0.086 0.000 1.137 263 R CA 1.796 57.857 56.100 -0.065 0.000 0.951 263 R CB -0.404 29.881 30.300 -0.025 0.000 0.851 263 R HN 0.607 nan 8.270 nan 0.000 0.434 264 E N 0.592 120.745 120.200 -0.079 0.000 2.160 264 E HA -0.240 4.042 4.350 -0.113 0.000 0.195 264 E C 2.064 178.557 176.600 -0.179 0.000 0.991 264 E CA 1.075 57.419 56.400 -0.094 0.000 0.810 264 E CB 0.066 29.744 29.700 -0.037 0.000 0.742 264 E HN 0.154 nan 8.360 nan 0.000 0.466 265 R N 0.229 120.602 120.500 -0.211 0.000 2.066 265 R HA -0.095 4.177 4.340 -0.113 0.000 0.232 265 R C 2.363 178.509 176.300 -0.257 0.000 1.131 265 R CA 1.487 57.405 56.100 -0.303 0.000 0.955 265 R CB -0.151 29.855 30.300 -0.490 0.000 0.851 265 R HN 0.204 nan 8.270 nan 0.000 0.432 266 I N 0.241 120.687 120.570 -0.206 0.000 2.226 266 I HA -0.278 3.824 4.170 -0.113 0.000 0.245 266 I C 2.127 178.155 176.117 -0.148 0.000 1.100 266 I CA 1.222 62.431 61.300 -0.152 0.000 1.374 266 I CB -0.245 37.693 38.000 -0.104 0.000 1.057 266 I HN 0.208 nan 8.210 nan 0.000 0.413 267 I N 0.849 121.319 120.570 -0.165 0.000 2.163 267 I HA -0.302 3.800 4.170 -0.113 0.000 0.243 267 I C 2.448 178.366 176.117 -0.332 0.000 1.085 267 I CA 1.636 62.819 61.300 -0.194 0.000 1.347 267 I CB -0.336 37.554 38.000 -0.183 0.000 1.044 267 I HN 0.134 nan 8.210 nan 0.000 0.408 268 K N -0.052 120.089 120.400 -0.432 0.000 2.211 268 K HA -0.184 4.068 4.320 -0.113 0.000 0.203 268 K C 2.204 178.675 176.600 -0.215 0.000 1.050 268 K CA 0.880 56.895 56.287 -0.454 0.000 0.945 268 K CB -0.058 32.223 32.500 -0.365 0.000 0.732 268 K HN 0.058 nan 8.250 nan 0.000 0.451 269 R N 1.156 121.558 120.500 -0.163 0.000 2.080 269 R HA 0.079 4.351 4.340 -0.113 0.000 0.222 269 R C 1.928 178.164 176.300 -0.106 0.000 1.107 269 R CA 1.422 57.461 56.100 -0.101 0.000 0.980 269 R CB -0.644 29.605 30.300 -0.085 0.000 0.879 269 R HN 0.110 nan 8.270 nan 0.000 0.439 270 A N 0.717 123.464 122.820 -0.122 0.000 1.948 270 A HA -0.118 4.134 4.320 -0.113 0.000 0.220 270 A C 2.337 179.823 177.584 -0.164 0.000 1.177 270 A CA 1.946 53.899 52.037 -0.140 0.000 0.636 270 A CB -1.136 17.803 19.000 -0.102 0.000 0.815 270 A HN 0.472 nan 8.150 nan 0.000 0.449 271 A N -0.615 122.181 122.820 -0.039 0.000 2.076 271 A HA -0.004 4.248 4.320 -0.113 0.000 0.220 271 A C 1.964 179.628 177.584 0.134 0.000 1.160 271 A CA 1.379 53.523 52.037 0.177 0.000 0.653 271 A CB -0.543 18.552 19.000 0.158 0.000 0.801 271 A HN 0.497 nan 8.150 nan 0.000 0.455 272 L N -0.449 120.771 121.223 -0.005 0.000 2.552 272 L HA -0.045 4.227 4.340 -0.113 0.000 0.227 272 L C 1.912 178.745 176.870 -0.062 0.000 1.146 272 L CA 0.305 55.144 54.840 -0.002 0.000 0.858 272 L CB -0.208 41.843 42.059 -0.014 0.000 0.969 272 L HN 0.289 nan 8.230 nan 0.000 0.451 273 E N 0.105 120.181 120.200 -0.207 0.000 2.274 273 E HA -0.031 4.251 4.350 -0.113 0.000 0.194 273 E C 0.218 176.660 176.600 -0.264 0.000 0.996 273 E CA 0.423 56.655 56.400 -0.279 0.000 0.840 273 E CB -0.010 29.447 29.700 -0.405 0.000 0.772 273 E HN 0.239 nan 8.360 nan 0.000 0.491 274 F N 1.896 121.841 119.950 -0.008 0.000 2.495 274 F HA 0.138 4.596 4.527 -0.115 0.000 0.365 274 F C 1.070 176.855 175.800 -0.025 0.000 1.090 274 F CA 0.096 58.085 58.000 -0.018 0.000 1.235 274 F CB 0.516 39.504 39.000 -0.021 0.000 1.119 274 F HN -0.252 nan 8.300 nan 0.000 0.562 275 E N 0.470 120.760 120.200 0.149 0.000 2.281 275 E HA 0.216 4.498 4.350 -0.113 0.000 0.262 275 E C -1.406 175.206 176.600 0.020 0.000 0.933 275 E CA -1.175 55.263 56.400 0.064 0.000 0.809 275 E CB 1.415 31.136 29.700 0.035 0.000 1.242 275 E HN 0.424 nan 8.360 nan 0.000 0.418 276 D N -0.403 119.991 120.400 -0.010 0.000 2.383 276 D HA 0.262 4.834 4.640 -0.113 0.000 0.252 276 D C 0.662 176.918 176.300 -0.073 0.000 1.166 276 D CA 1.382 55.349 54.000 -0.054 0.000 0.879 276 D CB 0.506 41.282 40.800 -0.040 0.000 1.164 276 D HN 0.601 nan 8.370 nan 0.000 0.462 277 G N 3.450 112.163 108.800 -0.146 0.000 2.143 277 G HA2 -0.302 3.590 3.960 -0.113 0.000 0.249 277 G HA3 -0.302 3.590 3.960 -0.113 0.000 0.249 277 G C 0.430 175.191 174.900 -0.231 0.000 0.981 277 G CA 0.345 45.348 45.100 -0.162 0.000 0.665 277 G HN 0.600 nan 8.290 nan 0.000 0.528 278 M N 0.375 119.860 119.600 -0.193 0.000 2.233 278 M HA 0.632 5.044 4.480 -0.113 0.000 0.350 278 M C -0.375 175.787 176.300 -0.231 0.000 1.176 278 M CA -0.526 54.705 55.300 -0.114 0.000 1.150 278 M CB 0.442 33.059 32.600 0.029 0.000 1.530 278 M HN 0.102 nan 8.290 nan 0.000 0.459 279 Y N 3.262 123.637 120.300 0.125 0.000 2.335 279 Y HA 0.636 5.122 4.550 -0.106 0.000 0.339 279 Y C 0.031 175.997 175.900 0.111 0.000 0.987 279 Y CA -0.570 57.605 58.100 0.126 0.000 1.140 279 Y CB 1.252 39.770 38.460 0.096 0.000 1.173 279 Y HN 0.728 nan 8.280 nan 0.000 0.486 280 A N 3.540 126.507 122.820 0.245 0.000 2.414 280 A HA 0.538 4.790 4.320 -0.113 0.000 0.306 280 A C -1.145 176.539 177.584 0.167 0.000 1.054 280 A CA -0.903 51.257 52.037 0.205 0.000 0.724 280 A CB 1.349 20.515 19.000 0.276 0.000 1.267 280 A HN 0.691 nan 8.150 nan 0.000 0.418 281 N N 2.523 121.302 118.700 0.132 0.000 2.443 281 N HA 0.490 5.162 4.740 -0.113 0.000 0.269 281 N C -1.552 174.019 175.510 0.102 0.000 0.985 281 N CA -0.179 52.931 53.050 0.100 0.000 0.921 281 N CB 0.811 39.343 38.487 0.075 0.000 1.195 281 N HN 0.618 nan 8.380 nan 0.000 0.492 282 L N 2.131 123.416 121.223 0.105 0.000 2.307 282 L HA 0.534 4.806 4.340 -0.113 0.000 0.284 282 L C 1.284 178.205 176.870 0.085 0.000 1.023 282 L CA -1.012 53.895 54.840 0.112 0.000 0.810 282 L CB 1.730 43.882 42.059 0.154 0.000 1.231 282 L HN 0.442 nan 8.230 nan 0.000 0.423 283 G N 2.213 111.060 108.800 0.079 0.000 2.537 283 G HA2 0.484 4.376 3.960 -0.113 0.000 0.273 283 G HA3 0.484 4.376 3.960 -0.113 0.000 0.273 283 G C 0.014 174.959 174.900 0.074 0.000 1.189 283 G CA -0.800 44.342 45.100 0.070 0.000 0.881 283 G HN 0.683 nan 8.290 nan 0.000 0.535 284 I N -0.446 120.166 120.570 0.070 0.000 2.815 284 I HA 0.442 4.544 4.170 -0.113 0.000 0.291 284 I C 1.105 177.269 176.117 0.077 0.000 1.209 284 I CA 0.521 61.868 61.300 0.078 0.000 1.431 284 I CB -0.041 38.002 38.000 0.071 0.000 1.351 284 I HN 1.222 nan 8.210 nan 0.000 0.585 285 G N 4.305 113.157 108.800 0.086 0.000 2.603 285 G HA2 -0.275 3.617 3.960 -0.113 0.000 0.245 285 G HA3 -0.275 3.617 3.960 -0.113 0.000 0.245 285 G C 0.426 175.374 174.900 0.079 0.000 1.195 285 G CA 0.076 45.223 45.100 0.078 0.000 0.953 285 G HN 0.720 nan 8.290 nan 0.000 0.566 286 I N 2.780 123.386 120.570 0.060 0.000 2.163 286 I HA -0.120 3.982 4.170 -0.113 0.000 0.243 286 I C 0.081 176.240 176.117 0.070 0.000 1.085 286 I CA 2.370 63.701 61.300 0.051 0.000 1.347 286 I CB -0.995 37.016 38.000 0.019 0.000 1.044 286 I HN 0.334 nan 8.210 nan 0.000 0.408 287 P HA -0.181 nan 4.420 nan 0.000 0.216 287 P C 1.818 179.213 177.300 0.159 0.000 1.153 287 P CA 1.175 64.333 63.100 0.097 0.000 0.848 287 P CB 0.009 31.755 31.700 0.077 0.000 0.787 288 L N -0.974 120.324 121.223 0.125 0.000 2.093 288 L HA -0.081 4.191 4.340 -0.113 0.000 0.208 288 L C 2.155 179.089 176.870 0.107 0.000 1.085 288 L CA 1.648 56.551 54.840 0.107 0.000 0.755 288 L CB -1.394 40.714 42.059 0.081 0.000 0.904 288 L HN -0.133 nan 8.230 nan 0.000 0.435 289 L N -0.656 120.645 121.223 0.130 0.000 2.131 289 L HA -0.157 4.115 4.340 -0.113 0.000 0.210 289 L C 2.583 179.608 176.870 0.258 0.000 1.092 289 L CA 1.001 55.940 54.840 0.166 0.000 0.759 289 L CB -0.861 41.295 42.059 0.162 0.000 0.903 289 L HN 0.358 nan 8.230 nan 0.000 0.435 290 A N 0.069 123.036 122.820 0.245 0.000 2.070 290 A HA -0.194 4.058 4.320 -0.113 0.000 0.220 290 A C 2.488 180.315 177.584 0.405 0.000 1.159 290 A CA 1.707 53.942 52.037 0.329 0.000 0.656 290 A CB -0.549 18.619 19.000 0.281 0.000 0.800 290 A HN 0.535 nan 8.150 nan 0.000 0.453 291 S N 0.484 116.299 115.700 0.191 0.000 2.447 291 S HA -0.144 4.258 4.470 -0.113 0.000 0.233 291 S C 1.505 176.030 174.600 -0.124 0.000 1.006 291 S CA 1.063 59.154 58.200 -0.182 0.000 0.957 291 S CB -0.578 62.489 63.200 -0.222 0.000 0.773 291 S HN 0.588 nan 8.310 nan 0.000 0.507 292 N N 1.362 120.068 118.700 0.009 0.000 2.289 292 N HA 0.032 4.704 4.740 -0.113 0.000 0.184 292 N C 0.792 176.192 175.510 -0.182 0.000 1.016 292 N CA 1.051 54.034 53.050 -0.112 0.000 0.872 292 N CB -0.549 37.844 38.487 -0.157 0.000 0.973 292 N HN 0.572 nan 8.380 nan 0.000 0.433 293 F N 0.870 120.799 119.950 -0.035 0.000 2.797 293 F HA 0.278 4.736 4.527 -0.114 0.000 0.302 293 F C 0.917 176.703 175.800 -0.024 0.000 1.130 293 F CA -0.349 57.647 58.000 -0.007 0.000 1.387 293 F CB -0.008 39.016 39.000 0.040 0.000 1.107 293 F HN -0.170 nan 8.300 nan 0.000 0.577 294 I N 0.228 120.816 120.570 0.030 0.000 2.710 294 I HA -0.084 4.018 4.170 -0.113 0.000 0.286 294 I C 1.062 177.146 176.117 -0.055 0.000 1.181 294 I CA 0.001 61.264 61.300 -0.063 0.000 1.430 294 I CB 0.542 38.366 38.000 -0.293 0.000 1.367 294 I HN -0.065 nan 8.210 nan 0.000 0.577 295 S N 7.155 122.840 115.700 -0.025 0.000 2.562 295 S HA 0.155 4.557 4.470 -0.113 0.000 0.281 295 S C -1.374 173.188 174.600 -0.063 0.000 1.333 295 S CA -1.106 57.076 58.200 -0.030 0.000 1.052 295 S CB 0.905 64.099 63.200 -0.009 0.000 0.884 295 S HN 0.379 nan 8.310 nan 0.000 0.506 296 P HA -0.038 nan 4.420 nan 0.000 0.218 296 P C 0.778 178.041 177.300 -0.061 0.000 1.149 296 P CA 0.906 63.966 63.100 -0.067 0.000 0.817 296 P CB 0.029 31.697 31.700 -0.054 0.000 0.785 297 N N -1.102 117.570 118.700 -0.047 0.000 2.459 297 N HA -0.034 4.638 4.740 -0.113 0.000 0.181 297 N C 0.835 176.313 175.510 -0.053 0.000 1.046 297 N CA 0.463 53.488 53.050 -0.042 0.000 0.904 297 N CB -0.209 38.262 38.487 -0.027 0.000 0.964 297 N HN 0.291 nan 8.380 nan 0.000 0.444 298 M N 1.061 120.622 119.600 -0.065 0.000 2.233 298 M HA 0.125 4.537 4.480 -0.113 0.000 0.355 298 M C -0.838 175.380 176.300 -0.138 0.000 1.191 298 M CA -0.052 55.198 55.300 -0.082 0.000 1.101 298 M CB 0.941 33.504 32.600 -0.061 0.000 1.592 298 M HN -0.204 nan 8.290 nan 0.000 0.461 299 T N 4.607 119.056 114.554 -0.174 0.000 2.753 299 T HA 0.507 4.789 4.350 -0.113 0.000 0.297 299 T C -0.771 173.675 174.700 -0.423 0.000 0.981 299 T CA -0.543 61.382 62.100 -0.293 0.000 0.956 299 T CB 0.599 69.304 68.868 -0.272 0.000 0.936 299 T HN 0.474 nan 8.240 nan 0.000 0.463 300 V N 5.124 124.762 119.914 -0.459 0.000 2.444 300 V HA 0.313 4.365 4.120 -0.113 0.000 0.294 300 V C -0.443 175.377 176.094 -0.457 0.000 1.022 300 V CA -1.010 61.034 62.300 -0.427 0.000 0.850 300 V CB 1.290 32.928 31.823 -0.308 0.000 0.992 300 V HN 0.833 nan 8.190 nan 0.000 0.426 301 H N 5.551 124.511 119.070 -0.182 0.000 2.594 301 H HA 0.464 4.953 4.556 -0.112 0.000 0.304 301 H C -0.460 174.878 175.328 0.016 0.000 1.068 301 H CA -0.295 55.699 56.048 -0.089 0.000 1.308 301 H CB 1.453 31.164 29.762 -0.084 0.000 1.409 301 H HN 0.429 nan 8.280 nan 0.000 0.460 302 L N 3.103 124.385 121.223 0.099 0.000 2.275 302 L HA 0.218 4.490 4.340 -0.113 0.000 0.288 302 L C 0.656 177.579 176.870 0.088 0.000 1.046 302 L CA -0.422 54.464 54.840 0.076 0.000 0.805 302 L CB 1.333 43.392 42.059 -0.001 0.000 1.193 302 L HN 0.411 nan 8.230 nan 0.000 0.426 303 Q N 2.230 122.090 119.800 0.101 0.000 2.245 303 Q HA 0.379 4.651 4.340 -0.113 0.000 0.256 303 Q C -1.234 174.772 176.000 0.010 0.000 0.942 303 Q CA -0.129 55.721 55.803 0.078 0.000 0.896 303 Q CB 2.223 31.022 28.738 0.101 0.000 1.272 303 Q HN 0.600 nan 8.270 nan 0.000 0.442 304 S N 1.581 117.248 115.700 -0.054 0.000 2.502 304 S HA 0.158 4.560 4.470 -0.113 0.000 0.304 304 S C 0.779 175.247 174.600 -0.220 0.000 1.097 304 S CA -0.518 57.609 58.200 -0.122 0.000 1.045 304 S CB 0.973 64.084 63.200 -0.149 0.000 1.019 304 S HN 0.698 nan 8.310 nan 0.000 0.481 305 E N 3.529 123.582 120.200 -0.244 0.000 2.204 305 E HA -0.176 4.106 4.350 -0.113 0.000 0.194 305 E C 0.986 177.279 176.600 -0.511 0.000 0.989 305 E CA 1.092 57.239 56.400 -0.421 0.000 0.824 305 E CB -0.453 29.086 29.700 -0.268 0.000 0.756 305 E HN 0.723 nan 8.360 nan 0.000 0.477 306 N N 1.433 119.761 118.700 -0.620 0.000 2.609 306 N HA -0.055 4.617 4.740 -0.113 0.000 0.190 306 N C 0.868 176.025 175.510 -0.589 0.000 1.157 306 N CA 1.165 53.686 53.050 -0.881 0.000 0.918 306 N CB 0.322 37.797 38.487 -1.686 0.000 0.978 306 N HN 0.355 nan 8.380 nan 0.000 0.448 307 G N 0.132 108.594 108.800 -0.564 0.000 2.468 307 G HA2 -0.048 3.844 3.960 -0.113 0.000 0.143 307 G HA3 -0.048 3.844 3.960 -0.113 0.000 0.143 307 G C -0.709 173.446 174.900 -1.242 0.000 1.065 307 G CA -0.365 44.233 45.100 -0.836 0.000 0.776 307 G HN 0.303 nan 8.290 nan 0.000 0.486 308 I N -0.233 119.794 120.570 -0.904 0.000 2.647 308 I HA 0.670 4.772 4.170 -0.113 0.000 0.295 308 I C -0.671 175.255 176.117 -0.318 0.000 1.078 308 I CA -1.333 59.575 61.300 -0.652 0.000 1.048 308 I CB 2.193 40.010 38.000 -0.305 0.000 1.239 308 I HN 0.094 nan 8.210 nan 0.000 0.421 309 L N 4.859 125.990 121.223 -0.154 0.000 2.349 309 L HA 0.832 5.104 4.340 -0.113 0.000 0.278 309 L C 0.285 177.126 176.870 -0.050 0.000 0.996 309 L CA 0.283 55.157 54.840 0.056 0.000 0.825 309 L CB 1.603 43.788 42.059 0.211 0.000 1.243 309 L HN 0.833 nan 8.230 nan 0.000 0.412 310 G N 4.437 113.239 108.800 0.003 0.000 2.181 310 G HA2 -0.148 3.744 3.960 -0.113 0.000 0.152 310 G HA3 -0.148 3.744 3.960 -0.113 0.000 0.152 310 G C -0.143 174.727 174.900 -0.050 0.000 1.026 310 G CA -0.225 44.875 45.100 0.001 0.000 0.699 310 G HN 0.613 nan 8.290 nan 0.000 0.497 311 L N 0.543 121.734 121.223 -0.053 0.000 2.525 311 L HA 0.410 4.682 4.340 -0.113 0.000 0.278 311 L C 1.519 178.341 176.870 -0.080 0.000 1.218 311 L CA 0.981 55.779 54.840 -0.070 0.000 0.878 311 L CB 0.500 42.520 42.059 -0.065 0.000 1.127 311 L HN 0.367 nan 8.230 nan 0.000 0.492 312 G N 3.706 112.456 108.800 -0.084 0.000 2.828 312 G HA2 0.624 4.516 3.960 -0.113 0.000 0.244 312 G HA3 0.624 4.516 3.960 -0.113 0.000 0.244 312 G C -2.608 172.206 174.900 -0.143 0.000 1.365 312 G CA -0.726 44.315 45.100 -0.099 0.000 1.041 312 G HN 0.439 nan 8.290 nan 0.000 0.560 313 P HA 0.225 nan 4.420 nan 0.000 0.277 313 P C -0.990 176.224 177.300 -0.144 0.000 1.276 313 P CA -0.485 62.492 63.100 -0.205 0.000 0.788 313 P CB 0.450 32.076 31.700 -0.123 0.000 1.114 314 Y N -0.052 120.240 120.300 -0.013 0.000 2.578 314 Y HA 0.133 4.614 4.550 -0.114 0.000 0.339 314 Y C -1.320 174.575 175.900 -0.008 0.000 1.231 314 Y CA -1.775 56.322 58.100 -0.006 0.000 1.461 314 Y CB -1.200 37.258 38.460 -0.002 0.000 1.323 314 Y HN 0.288 nan 8.280 nan 0.000 0.590 315 P HA 0.152 nan 4.420 nan 0.000 0.277 315 P C -0.526 176.813 177.300 0.066 0.000 1.240 315 P CA -0.278 62.874 63.100 0.086 0.000 0.798 315 P CB 1.047 32.787 31.700 0.065 0.000 0.979 316 L N 1.472 122.719 121.223 0.040 0.000 2.476 316 L HA 0.032 4.304 4.340 -0.113 0.000 0.264 316 L C 2.387 179.268 176.870 0.019 0.000 1.224 316 L CA -0.109 54.747 54.840 0.026 0.000 0.821 316 L CB -0.160 41.910 42.059 0.017 0.000 1.101 316 L HN 0.379 nan 8.230 nan 0.000 0.488 317 Q N 1.559 121.366 119.800 0.011 0.000 2.173 317 Q HA -0.242 4.030 4.340 -0.113 0.000 0.208 317 Q C 1.671 177.675 176.000 0.007 0.000 0.989 317 Q CA 2.272 58.079 55.803 0.006 0.000 0.872 317 Q CB -0.170 28.569 28.738 0.003 0.000 0.909 317 Q HN 0.726 nan 8.270 nan 0.000 0.420 318 N N -0.795 117.910 118.700 0.008 0.000 2.515 318 N HA -0.118 4.554 4.740 -0.113 0.000 0.185 318 N C 0.458 175.973 175.510 0.009 0.000 1.109 318 N CA 0.833 53.888 53.050 0.008 0.000 0.903 318 N CB 0.084 38.575 38.487 0.008 0.000 0.969 318 N HN 0.407 nan 8.380 nan 0.000 0.450 319 E N 0.239 120.446 120.200 0.012 0.000 2.498 319 E HA 0.166 4.448 4.350 -0.113 0.000 0.203 319 E C -0.208 176.400 176.600 0.013 0.000 1.013 319 E CA -0.284 56.124 56.400 0.013 0.000 0.927 319 E CB 1.094 30.805 29.700 0.019 0.000 1.012 319 E HN 0.043 nan 8.360 nan 0.000 0.482 320 V N 2.275 122.197 119.914 0.012 0.000 2.763 320 V HA 0.011 4.063 4.120 -0.113 0.000 0.306 320 V C 0.072 176.167 176.094 0.001 0.000 1.059 320 V CA 0.528 62.835 62.300 0.011 0.000 1.138 320 V CB 0.791 32.618 31.823 0.007 0.000 0.940 320 V HN 0.134 nan 8.190 nan 0.000 0.489 321 D N 2.347 122.747 120.400 -0.001 0.000 2.970 321 D HA 0.484 5.056 4.640 -0.113 0.000 0.230 321 D C 0.410 176.701 176.300 -0.015 0.000 1.276 321 D CA -0.033 53.954 54.000 -0.021 0.000 0.910 321 D CB 2.293 43.068 40.800 -0.042 0.000 1.590 321 D HN 0.473 nan 8.370 nan 0.000 0.551 322 A N 2.923 125.732 122.820 -0.018 0.000 2.015 322 A HA -0.098 4.154 4.320 -0.113 0.000 0.219 322 A C 1.216 178.795 177.584 -0.008 0.000 1.163 322 A CA 1.152 53.191 52.037 0.003 0.000 0.646 322 A CB 0.037 19.048 19.000 0.019 0.000 0.806 322 A HN 0.485 nan 8.150 nan 0.000 0.448 323 D N -1.420 118.942 120.400 -0.064 0.000 2.340 323 D HA 0.151 4.723 4.640 -0.113 0.000 0.220 323 D C -0.233 175.997 176.300 -0.116 0.000 1.039 323 D CA 0.389 54.323 54.000 -0.110 0.000 0.866 323 D CB 0.394 41.063 40.800 -0.218 0.000 0.913 323 D HN 0.287 nan 8.370 nan 0.000 0.523 324 L N 1.731 122.920 121.223 -0.057 0.000 2.417 324 L HA 0.385 4.657 4.340 -0.113 0.000 0.259 324 L C -0.785 176.105 176.870 0.033 0.000 1.023 324 L CA -0.779 54.048 54.840 -0.021 0.000 0.901 324 L CB 0.343 42.400 42.059 -0.002 0.000 1.227 324 L HN -0.078 nan 8.230 nan 0.000 0.454 325 I N 1.014 121.614 120.570 0.050 0.000 3.002 325 I HA 0.730 4.832 4.170 -0.113 0.000 0.310 325 I C -0.479 175.688 176.117 0.084 0.000 1.087 325 I CA -0.868 60.490 61.300 0.096 0.000 1.017 325 I CB 2.072 40.159 38.000 0.144 0.000 1.226 325 I HN 0.546 nan 8.210 nan 0.000 0.443 326 N N 2.970 121.740 118.700 0.116 0.000 2.448 326 N HA 0.377 5.049 4.740 -0.113 0.000 0.274 326 N C 0.751 176.362 175.510 0.168 0.000 1.239 326 N CA -0.142 52.961 53.050 0.088 0.000 0.982 326 N CB 0.766 39.309 38.487 0.093 0.000 1.199 326 N HN 0.831 nan 8.380 nan 0.000 0.576 327 A N -0.868 122.026 122.820 0.124 0.000 2.024 327 A HA 0.040 4.292 4.320 -0.113 0.000 0.220 327 A C 1.754 179.503 177.584 0.276 0.000 1.164 327 A CA 1.594 53.779 52.037 0.246 0.000 0.643 327 A CB -1.469 17.605 19.000 0.125 0.000 0.806 327 A HN 0.820 nan 8.150 nan 0.000 0.451 328 G N -1.620 107.285 108.800 0.174 0.000 3.026 328 G HA2 0.243 4.135 3.960 -0.113 0.000 0.208 328 G HA3 0.243 4.135 3.960 -0.113 0.000 0.208 328 G C 0.635 175.614 174.900 0.131 0.000 1.169 328 G CA 0.493 45.666 45.100 0.121 0.000 0.788 328 G HN 0.345 nan 8.290 nan 0.000 0.533 329 K N -0.463 120.051 120.400 0.190 0.000 3.446 329 K HA -0.166 4.086 4.320 -0.113 0.000 0.312 329 K C -0.052 176.622 176.600 0.122 0.000 1.329 329 K CA 0.966 57.346 56.287 0.156 0.000 0.935 329 K CB -1.809 30.737 32.500 0.076 0.000 1.281 329 K HN 0.644 nan 8.250 nan 0.000 0.457 330 E N 1.514 121.793 120.200 0.132 0.000 2.301 330 E HA 0.197 4.479 4.350 -0.113 0.000 0.275 330 E C 0.378 177.054 176.600 0.126 0.000 1.030 330 E CA -0.229 56.232 56.400 0.102 0.000 0.852 330 E CB 0.722 30.501 29.700 0.132 0.000 1.060 330 E HN 0.226 nan 8.360 nan 0.000 0.401 331 T N -0.652 113.951 114.554 0.082 0.000 2.902 331 T HA 0.299 4.581 4.350 -0.113 0.000 0.301 331 T C 0.373 175.183 174.700 0.183 0.000 1.012 331 T CA -0.783 61.373 62.100 0.095 0.000 1.151 331 T CB 0.272 69.170 68.868 0.049 0.000 0.946 331 T HN 0.314 nan 8.240 nan 0.000 0.542 332 V N -0.198 119.806 119.914 0.150 0.000 3.105 332 V HA 0.975 5.027 4.120 -0.113 0.000 0.311 332 V C 0.074 176.216 176.094 0.081 0.000 1.287 332 V CA -0.633 61.757 62.300 0.150 0.000 1.066 332 V CB 1.470 33.347 31.823 0.091 0.000 1.105 332 V HN 1.268 nan 8.190 nan 0.000 0.462 333 T N -1.069 113.509 114.554 0.040 0.000 2.883 333 T HA 0.876 5.158 4.350 -0.113 0.000 0.284 333 T C -0.376 174.322 174.700 -0.004 0.000 1.041 333 T CA -0.147 61.967 62.100 0.022 0.000 1.007 333 T CB 1.540 70.415 68.868 0.012 0.000 1.220 333 T HN 2.122 nan 8.240 nan 0.000 0.552 334 V N -0.680 119.229 119.914 -0.008 0.000 2.864 334 V HA 0.736 4.788 4.120 -0.113 0.000 0.314 334 V C -0.291 175.778 176.094 -0.042 0.000 1.073 334 V CA -1.295 60.977 62.300 -0.046 0.000 0.956 334 V CB 1.084 32.853 31.823 -0.090 0.000 1.023 334 V HN 1.002 nan 8.190 nan 0.000 0.435 335 L N 2.032 123.225 121.223 -0.050 0.000 2.479 335 L HA 0.522 4.794 4.340 -0.113 0.000 0.249 335 L C -2.052 174.801 176.870 -0.029 0.000 1.178 335 L CA -1.723 53.096 54.840 -0.034 0.000 0.811 335 L CB 0.729 42.772 42.059 -0.028 0.000 1.187 335 L HN 0.466 nan 8.230 nan 0.000 0.480 336 P HA 0.126 nan 4.420 nan 0.000 0.268 336 P C 0.447 177.741 177.300 -0.009 0.000 1.205 336 P CA 0.386 63.480 63.100 -0.010 0.000 0.771 336 P CB 0.698 32.396 31.700 -0.002 0.000 0.858 337 G N 0.919 109.706 108.800 -0.021 0.000 2.159 337 G HA2 -0.117 3.775 3.960 -0.113 0.000 0.256 337 G HA3 -0.117 3.775 3.960 -0.113 0.000 0.256 337 G C 0.448 175.310 174.900 -0.065 0.000 0.977 337 G CA -0.022 45.059 45.100 -0.032 0.000 0.652 337 G HN 0.849 nan 8.290 nan 0.000 0.531 338 A N -0.228 122.535 122.820 -0.096 0.000 2.346 338 A HA 0.828 5.080 4.320 -0.113 0.000 0.252 338 A C 0.820 178.262 177.584 -0.237 0.000 1.089 338 A CA 1.009 52.940 52.037 -0.177 0.000 0.797 338 A CB 0.593 19.440 19.000 -0.254 0.000 1.047 338 A HN 2.000 nan 8.150 nan 0.000 0.494 339 S N -0.896 114.627 115.700 -0.295 0.000 2.595 339 S HA 0.765 5.167 4.470 -0.113 0.000 0.281 339 S C -1.326 172.996 174.600 -0.463 0.000 1.117 339 S CA -0.642 57.412 58.200 -0.243 0.000 0.873 339 S CB 0.924 64.129 63.200 0.008 0.000 1.108 339 S HN 0.530 nan 8.310 nan 0.000 0.477 340 Y N 0.669 120.903 120.300 -0.109 0.000 2.509 340 Y HA 0.815 5.294 4.550 -0.118 0.000 0.341 340 Y C -0.301 175.450 175.900 -0.248 0.000 1.038 340 Y CA -1.083 56.796 58.100 -0.368 0.000 1.089 340 Y CB 1.608 39.907 38.460 -0.268 0.000 1.241 340 Y HN 0.877 nan 8.280 nan 0.000 0.468 341 F N -2.015 117.896 119.950 -0.064 0.000 2.741 341 F HA 0.696 5.155 4.527 -0.114 0.000 0.313 341 F C -0.340 175.318 175.800 -0.238 0.000 1.153 341 F CA -1.661 56.234 58.000 -0.174 0.000 0.931 341 F CB 0.451 39.341 39.000 -0.183 0.000 1.335 341 F HN 0.361 nan 8.300 nan 0.000 0.460 342 S N -0.054 115.620 115.700 -0.045 0.000 2.617 342 S HA 0.299 4.701 4.470 -0.113 0.000 0.259 342 S C 0.646 175.134 174.600 -0.186 0.000 1.301 342 S CA 0.100 58.176 58.200 -0.206 0.000 0.984 342 S CB 1.116 64.175 63.200 -0.234 0.000 0.954 342 S HN 0.685 nan 8.310 nan 0.000 0.572 343 S N 1.443 116.929 115.700 -0.355 0.000 2.357 343 S HA -0.112 4.290 4.470 -0.113 0.000 0.221 343 S C 1.794 176.268 174.600 -0.209 0.000 1.031 343 S CA 1.140 59.087 58.200 -0.421 0.000 0.982 343 S CB -0.757 61.815 63.200 -1.048 0.000 0.853 343 S HN 0.928 nan 8.310 nan 0.000 0.458 344 D N 1.662 121.928 120.400 -0.224 0.000 2.133 344 D HA -0.218 4.354 4.640 -0.113 0.000 0.195 344 D C 1.747 178.003 176.300 -0.073 0.000 0.997 344 D CA 1.464 55.400 54.000 -0.105 0.000 0.840 344 D CB -0.484 40.233 40.800 -0.138 0.000 0.947 344 D HN 0.390 nan 8.370 nan 0.000 0.452 345 E N 0.918 121.055 120.200 -0.105 0.000 2.107 345 E HA -0.128 4.154 4.350 -0.113 0.000 0.191 345 E C 2.083 178.579 176.600 -0.173 0.000 0.982 345 E CA 1.421 57.738 56.400 -0.138 0.000 0.809 345 E CB -0.456 29.161 29.700 -0.138 0.000 0.756 345 E HN 0.169 nan 8.360 nan 0.000 0.459 346 S N -1.230 114.424 115.700 -0.078 0.000 2.368 346 S HA -0.111 4.291 4.470 -0.113 0.000 0.225 346 S C 1.542 175.961 174.600 -0.302 0.000 1.030 346 S CA 1.217 59.337 58.200 -0.133 0.000 0.999 346 S CB -0.421 62.649 63.200 -0.217 0.000 0.844 346 S HN 0.357 nan 8.310 nan 0.000 0.459 347 F N 1.481 121.405 119.950 -0.043 0.000 2.615 347 F HA 0.394 4.842 4.527 -0.132 0.000 0.297 347 F C 2.348 178.128 175.800 -0.034 0.000 1.124 347 F CA 0.212 58.196 58.000 -0.026 0.000 1.451 347 F CB -0.737 38.252 39.000 -0.018 0.000 1.103 347 F HN 0.254 nan 8.300 nan 0.000 0.569 348 A N 0.055 122.913 122.820 0.063 0.000 1.877 348 A HA -0.237 4.015 4.320 -0.113 0.000 0.216 348 A C 2.300 179.911 177.584 0.046 0.000 1.186 348 A CA 1.735 53.781 52.037 0.015 0.000 0.620 348 A CB -0.773 18.191 19.000 -0.061 0.000 0.822 348 A HN 0.358 nan 8.150 nan 0.000 0.443 349 M N -0.593 118.983 119.600 -0.040 0.000 2.082 349 M HA -0.184 4.228 4.480 -0.113 0.000 0.258 349 M C 2.060 178.412 176.300 0.086 0.000 1.071 349 M CA 2.088 57.378 55.300 -0.016 0.000 1.103 349 M CB -0.335 32.114 32.600 -0.252 0.000 1.307 349 M HN 0.470 nan 8.290 nan 0.000 0.409 350 I N -0.935 119.659 120.570 0.039 0.000 2.163 350 I HA -0.309 3.793 4.170 -0.113 0.000 0.240 350 I C 2.615 178.792 176.117 0.100 0.000 1.081 350 I CA 1.330 62.679 61.300 0.081 0.000 1.353 350 I CB -0.525 37.558 38.000 0.138 0.000 1.054 350 I HN 0.328 nan 8.210 nan 0.000 0.407 351 R N 1.000 121.584 120.500 0.139 0.000 2.152 351 R HA -0.131 4.141 4.340 -0.113 0.000 0.232 351 R C 2.037 178.364 176.300 0.045 0.000 1.117 351 R CA 1.398 57.565 56.100 0.112 0.000 0.981 351 R CB -0.344 30.037 30.300 0.135 0.000 0.870 351 R HN 0.444 nan 8.270 nan 0.000 0.451 352 G N -1.091 107.709 108.800 0.000 0.000 2.848 352 G HA2 0.060 3.952 3.960 -0.113 0.000 0.208 352 G HA3 0.060 3.952 3.960 -0.113 0.000 0.208 352 G C 0.792 175.490 174.900 -0.336 0.000 1.152 352 G CA 0.410 45.418 45.100 -0.152 0.000 0.789 352 G HN 0.515 nan 8.290 nan 0.000 0.531 353 G N -0.238 108.447 108.800 -0.192 0.000 2.147 353 G HA2 -0.270 3.622 3.960 -0.113 0.000 0.244 353 G HA3 -0.270 3.622 3.960 -0.113 0.000 0.244 353 G C 0.843 175.621 174.900 -0.204 0.000 1.005 353 G CA 0.516 45.518 45.100 -0.163 0.000 0.713 353 G HN 0.551 nan 8.290 nan 0.000 0.515 354 H N -0.939 118.103 119.070 -0.046 0.000 2.470 354 H HA 0.122 4.606 4.556 -0.120 0.000 0.289 354 H C 1.626 176.911 175.328 -0.071 0.000 1.033 354 H CA 1.128 57.120 56.048 -0.093 0.000 1.331 354 H CB 0.226 29.884 29.762 -0.172 0.000 1.414 354 H HN 0.336 nan 8.280 nan 0.000 0.545 355 V N 2.727 122.687 119.914 0.076 0.000 2.508 355 V HA -0.031 4.021 4.120 -0.113 0.000 0.281 355 V C 0.863 177.025 176.094 0.115 0.000 1.041 355 V CA 0.090 62.455 62.300 0.107 0.000 1.016 355 V CB 1.024 32.901 31.823 0.091 0.000 0.984 355 V HN 0.381 nan 8.190 nan 0.000 0.478 356 N N 3.136 121.938 118.700 0.170 0.000 2.171 356 N HA 0.027 4.699 4.740 -0.113 0.000 0.184 356 N C 0.109 175.670 175.510 0.084 0.000 1.021 356 N CA 0.574 53.701 53.050 0.128 0.000 0.854 356 N CB 0.157 38.737 38.487 0.155 0.000 0.994 356 N HN 0.517 nan 8.380 nan 0.000 0.426 357 L N 0.452 121.730 121.223 0.091 0.000 2.406 357 L HA 0.397 4.669 4.340 -0.113 0.000 0.272 357 L C -1.326 175.582 176.870 0.062 0.000 0.980 357 L CA -0.324 54.547 54.840 0.051 0.000 0.831 357 L CB 2.122 44.192 42.059 0.019 0.000 1.253 357 L HN -0.210 nan 8.230 nan 0.000 0.406 358 T N 6.049 120.630 114.554 0.046 0.000 2.771 358 T HA 0.575 4.857 4.350 -0.113 0.000 0.281 358 T C -0.532 174.185 174.700 0.027 0.000 0.982 358 T CA -0.119 62.012 62.100 0.051 0.000 0.978 358 T CB 0.977 69.880 68.868 0.058 0.000 0.930 358 T HN 0.650 nan 8.240 nan 0.000 0.447 359 M N 5.461 125.080 119.600 0.030 0.000 2.142 359 M HA 0.572 4.984 4.480 -0.113 0.000 0.299 359 M C -1.935 174.385 176.300 0.033 0.000 0.960 359 M CA -0.866 54.438 55.300 0.007 0.000 0.920 359 M CB 0.508 33.086 32.600 -0.037 0.000 1.541 359 M HN 0.523 nan 8.290 nan 0.000 0.429 360 L N 2.932 124.174 121.223 0.031 0.000 2.403 360 L HA 1.044 5.316 4.340 -0.113 0.000 0.253 360 L C 0.049 176.941 176.870 0.036 0.000 1.045 360 L CA -0.753 54.113 54.840 0.044 0.000 0.845 360 L CB 0.425 42.518 42.059 0.057 0.000 1.447 360 L HN 0.555 nan 8.230 nan 0.000 0.411 361 G N -0.861 107.966 108.800 0.044 0.000 2.616 361 G HA2 0.716 4.608 3.960 -0.113 0.000 0.268 361 G HA3 0.716 4.608 3.960 -0.113 0.000 0.268 361 G C -0.902 174.024 174.900 0.043 0.000 1.213 361 G CA 0.013 45.136 45.100 0.038 0.000 0.926 361 G HN 1.167 nan 8.290 nan 0.000 0.523 362 A N -0.412 122.428 122.820 0.033 0.000 2.606 362 A HA 0.611 4.863 4.320 -0.113 0.000 0.293 362 A C 0.460 178.057 177.584 0.023 0.000 1.082 362 A CA -0.581 51.477 52.037 0.034 0.000 0.685 362 A CB 1.259 20.271 19.000 0.021 0.000 1.284 362 A HN 0.556 nan 8.150 nan 0.000 0.408 363 M N -0.278 119.337 119.600 0.024 0.000 2.429 363 M HA 0.156 4.568 4.480 -0.113 0.000 0.265 363 M C 0.262 176.561 176.300 -0.002 0.000 1.120 363 M CA 1.220 56.526 55.300 0.010 0.000 1.173 363 M CB 0.246 32.850 32.600 0.005 0.000 1.343 363 M HN 0.706 nan 8.290 nan 0.000 0.464 364 Q N 0.332 120.131 119.800 -0.002 0.000 2.309 364 Q HA 0.556 4.828 4.340 -0.113 0.000 0.273 364 Q C -1.574 174.414 176.000 -0.021 0.000 1.040 364 Q CA -0.547 55.247 55.803 -0.016 0.000 0.834 364 Q CB 3.670 32.401 28.738 -0.011 0.000 1.345 364 Q HN -0.018 nan 8.270 nan 0.000 0.414 365 V N 1.256 121.138 119.914 -0.053 0.000 2.680 365 V HA 0.567 4.619 4.120 -0.113 0.000 0.309 365 V C -0.029 176.010 176.094 -0.092 0.000 1.052 365 V CA -0.627 61.635 62.300 -0.062 0.000 0.908 365 V CB 1.845 33.618 31.823 -0.083 0.000 1.001 365 V HN 0.910 nan 8.190 nan 0.000 0.431 366 S N 3.027 118.684 115.700 -0.072 0.000 2.730 366 S HA 0.396 4.798 4.470 -0.113 0.000 0.284 366 S C 1.057 175.561 174.600 -0.160 0.000 1.153 366 S CA -0.265 57.877 58.200 -0.096 0.000 0.995 366 S CB 1.358 64.536 63.200 -0.037 0.000 1.058 366 S HN 0.733 nan 8.310 nan 0.000 0.552 367 K N -0.435 119.815 120.400 -0.250 0.000 2.113 367 K HA -0.144 4.108 4.320 -0.113 0.000 0.208 367 K C 0.576 176.920 176.600 -0.427 0.000 1.047 367 K CA 1.734 57.763 56.287 -0.430 0.000 0.928 367 K CB -0.330 31.776 32.500 -0.658 0.000 0.716 367 K HN 0.773 nan 8.250 nan 0.000 0.446 368 Y N -1.061 119.220 120.300 -0.033 0.000 2.507 368 Y HA 0.274 4.755 4.550 -0.114 0.000 0.254 368 Y C 1.076 176.970 175.900 -0.010 0.000 1.171 368 Y CA 0.092 58.183 58.100 -0.014 0.000 1.238 368 Y CB 1.224 39.682 38.460 -0.003 0.000 1.148 368 Y HN 0.289 nan 8.280 nan 0.000 0.525 369 G N -0.234 108.612 108.800 0.075 0.000 2.148 369 G HA2 -0.226 3.666 3.960 -0.113 0.000 0.203 369 G HA3 -0.226 3.666 3.960 -0.113 0.000 0.203 369 G C -0.472 174.459 174.900 0.051 0.000 0.993 369 G CA -0.340 44.790 45.100 0.050 0.000 0.661 369 G HN 0.206 nan 8.290 nan 0.000 0.518 370 D N -0.154 120.279 120.400 0.056 0.000 2.423 370 D HA 0.473 5.045 4.640 -0.113 0.000 0.238 370 D C 0.359 176.681 176.300 0.036 0.000 1.142 370 D CA 0.289 54.319 54.000 0.050 0.000 0.884 370 D CB 1.668 42.496 40.800 0.047 0.000 1.199 370 D HN 0.380 nan 8.370 nan 0.000 0.438 371 L N 0.805 122.060 121.223 0.053 0.000 2.386 371 L HA 0.658 4.930 4.340 -0.113 0.000 0.271 371 L C -1.423 175.503 176.870 0.094 0.000 0.993 371 L CA -0.713 54.163 54.840 0.060 0.000 0.819 371 L CB 1.896 43.995 42.059 0.067 0.000 1.294 371 L HN 0.393 nan 8.230 nan 0.000 0.414 372 A N 3.595 126.465 122.820 0.083 0.000 2.332 372 A HA 0.703 4.955 4.320 -0.113 0.000 0.300 372 A C -0.553 177.092 177.584 0.103 0.000 1.153 372 A CA -0.247 51.853 52.037 0.105 0.000 0.764 372 A CB 0.381 19.404 19.000 0.038 0.000 1.174 372 A HN 0.830 nan 8.150 nan 0.000 0.467 373 N N 1.158 119.970 118.700 0.188 0.000 2.361 373 N HA -0.009 4.663 4.740 -0.113 0.000 0.253 373 N C 0.066 175.731 175.510 0.259 0.000 1.413 373 N CA 0.080 53.230 53.050 0.166 0.000 0.821 373 N CB -0.205 38.366 38.487 0.140 0.000 1.380 373 N HN 0.829 nan 8.380 nan 0.000 0.493 374 W N -0.329 121.004 121.300 0.055 0.000 2.520 374 W HA 0.553 5.149 4.660 -0.106 0.000 0.272 374 W C -0.940 175.626 176.519 0.078 0.000 0.984 374 W CA -0.294 57.096 57.345 0.075 0.000 1.314 374 W CB 0.407 29.912 29.460 0.076 0.000 0.945 374 W HN -0.044 nan 8.180 nan 0.000 0.596 375 M N 1.945 121.154 119.600 -0.652 0.000 2.322 375 M HA 0.463 4.875 4.480 -0.113 0.000 0.286 375 M C -2.223 173.841 176.300 -0.393 0.000 1.111 375 M CA -0.490 54.384 55.300 -0.711 0.000 0.941 375 M CB 2.499 34.208 32.600 -1.486 0.000 1.671 375 M HN -0.085 nan 8.290 nan 0.000 0.470 376 I N 6.379 126.812 120.570 -0.227 0.000 2.437 376 I HA 0.370 4.472 4.170 -0.113 0.000 0.279 376 I C -2.255 173.791 176.117 -0.119 0.000 1.028 376 I CA -1.869 59.345 61.300 -0.144 0.000 1.142 376 I CB 1.554 39.504 38.000 -0.084 0.000 1.266 376 I HN 0.394 nan 8.210 nan 0.000 0.461 377 P HA 0.021 nan 4.420 nan 0.000 0.261 377 P C 0.896 178.162 177.300 -0.058 0.000 1.183 377 P CA 0.678 63.732 63.100 -0.076 0.000 0.761 377 P CB 0.502 32.165 31.700 -0.061 0.000 0.785 378 G N 2.122 110.889 108.800 -0.055 0.000 2.198 378 G HA2 -0.304 3.588 3.960 -0.113 0.000 0.260 378 G HA3 -0.304 3.588 3.960 -0.113 0.000 0.260 378 G C 0.547 175.404 174.900 -0.072 0.000 1.025 378 G CA 0.837 45.886 45.100 -0.085 0.000 0.769 378 G HN 0.670 nan 8.290 nan 0.000 0.507 379 K N -2.230 118.138 120.400 -0.054 0.000 3.164 379 K HA 0.282 4.534 4.320 -0.113 0.000 0.214 379 K C -0.280 176.307 176.600 -0.021 0.000 1.957 379 K CA -0.143 56.120 56.287 -0.039 0.000 1.446 379 K CB 0.088 32.564 32.500 -0.040 0.000 2.272 379 K HN 0.433 nan 8.250 nan 0.000 0.592 380 L N 2.732 123.939 121.223 -0.027 0.000 2.324 380 L HA 0.443 4.715 4.340 -0.113 0.000 0.274 380 L C -1.413 175.454 176.870 -0.005 0.000 1.012 380 L CA -0.295 54.540 54.840 -0.007 0.000 0.859 380 L CB 1.677 43.727 42.059 -0.015 0.000 1.224 380 L HN 0.004 nan 8.230 nan 0.000 0.429 381 V N 5.410 125.365 119.914 0.069 0.000 2.575 381 V HA 0.291 4.343 4.120 -0.113 0.000 0.281 381 V C 0.837 177.053 176.094 0.203 0.000 1.087 381 V CA -0.479 61.916 62.300 0.159 0.000 1.193 381 V CB 0.259 32.239 31.823 0.263 0.000 1.426 381 V HN 0.610 nan 8.190 nan 0.000 0.623 382 K N 1.752 122.225 120.400 0.121 0.000 2.444 382 K HA 0.401 4.653 4.320 -0.113 0.000 0.193 382 K C 1.093 177.692 176.600 -0.002 0.000 1.024 382 K CA 0.749 57.013 56.287 -0.038 0.000 1.077 382 K CB 0.802 33.219 32.500 -0.139 0.000 0.833 382 K HN 0.823 nan 8.250 nan 0.000 0.517 383 G N 1.737 110.706 108.800 0.281 0.000 2.661 383 G HA2 -0.211 3.681 3.960 -0.113 0.000 0.685 383 G HA3 -0.211 3.681 3.960 -0.113 0.000 0.685 383 G C 0.358 175.544 174.900 0.475 0.000 1.298 383 G CA -0.085 45.226 45.100 0.351 0.000 0.855 383 G HN 0.061 nan 8.290 nan 0.000 0.560 384 M N 0.367 120.048 119.600 0.134 0.000 2.492 384 M HA 0.394 4.806 4.480 -0.113 0.000 0.255 384 M C 1.559 177.871 176.300 0.021 0.000 1.139 384 M CA 2.023 57.293 55.300 -0.049 0.000 1.096 384 M CB -1.179 30.970 32.600 -0.753 0.000 1.360 384 M HN 2.799 nan 8.290 nan 0.000 0.480 385 G N 1.554 110.398 108.800 0.072 0.000 2.596 385 G HA2 -0.319 3.573 3.960 -0.113 0.000 0.295 385 G HA3 -0.319 3.573 3.960 -0.113 0.000 0.295 385 G C 0.646 175.561 174.900 0.024 0.000 1.240 385 G CA 0.439 45.576 45.100 0.063 0.000 0.985 385 G HN 0.820 nan 8.290 nan 0.000 0.555 386 G N 0.085 108.952 108.800 0.112 0.000 3.042 386 G HA2 0.533 4.425 3.960 -0.113 0.000 0.212 386 G HA3 0.533 4.425 3.960 -0.113 0.000 0.212 386 G C 1.706 176.676 174.900 0.117 0.000 1.166 386 G CA 1.761 46.960 45.100 0.164 0.000 0.767 386 G HN 1.693 nan 8.290 nan 0.000 0.546 387 A N 0.932 123.784 122.820 0.052 0.000 1.940 387 A HA -0.053 4.199 4.320 -0.113 0.000 0.219 387 A C 2.322 179.915 177.584 0.014 0.000 1.176 387 A CA 1.484 53.550 52.037 0.048 0.000 0.631 387 A CB -0.287 18.747 19.000 0.057 0.000 0.814 387 A HN 0.410 nan 8.150 nan 0.000 0.446 388 M N -1.045 118.516 119.600 -0.065 0.000 2.288 388 M HA -0.110 4.302 4.480 -0.113 0.000 0.266 388 M C 1.332 177.620 176.300 -0.020 0.000 1.072 388 M CA 1.656 56.910 55.300 -0.077 0.000 1.132 388 M CB -0.532 31.964 32.600 -0.174 0.000 1.386 388 M HN 0.382 nan 8.290 nan 0.000 0.432 389 D N 0.728 121.118 120.400 -0.017 0.000 2.183 389 D HA -0.055 4.517 4.640 -0.113 0.000 0.203 389 D C 1.878 178.252 176.300 0.123 0.000 0.969 389 D CA 0.906 54.934 54.000 0.046 0.000 0.842 389 D CB -0.051 40.750 40.800 0.000 0.000 0.957 389 D HN 0.248 nan 8.370 nan 0.000 0.484 390 L N 0.478 121.783 121.223 0.137 0.000 2.362 390 L HA -0.048 4.224 4.340 -0.113 0.000 0.219 390 L C 1.683 178.604 176.870 0.086 0.000 1.134 390 L CA 0.568 55.486 54.840 0.130 0.000 0.807 390 L CB -0.009 42.127 42.059 0.129 0.000 0.927 390 L HN 0.152 nan 8.230 nan 0.000 0.447 391 V N -5.264 114.691 119.914 0.068 0.000 3.319 391 V HA 0.151 4.203 4.120 -0.113 0.000 0.317 391 V C 1.846 177.968 176.094 0.047 0.000 1.411 391 V CA 0.510 62.843 62.300 0.054 0.000 1.112 391 V CB 0.265 32.120 31.823 0.052 0.000 1.031 391 V HN 0.330 nan 8.190 nan 0.000 0.448 392 S N -0.248 115.482 115.700 0.051 0.000 2.446 392 S HA 0.081 4.483 4.470 -0.113 0.000 0.225 392 S C 1.264 175.880 174.600 0.028 0.000 1.016 392 S CA 0.898 59.123 58.200 0.041 0.000 0.943 392 S CB -0.236 62.998 63.200 0.057 0.000 0.786 392 S HN 0.638 nan 8.310 nan 0.000 0.508 393 S N 0.412 116.132 115.700 0.035 0.000 2.562 393 S HA 0.675 5.077 4.470 -0.113 0.000 0.275 393 S C 0.999 175.606 174.600 0.012 0.000 1.281 393 S CA -0.172 58.041 58.200 0.021 0.000 1.045 393 S CB 1.153 64.360 63.200 0.012 0.000 0.962 393 S HN 0.533 nan 8.310 nan 0.000 0.503 394 A N 4.395 127.218 122.820 0.005 0.000 2.072 394 A HA 0.129 4.381 4.320 -0.113 0.000 0.216 394 A C 1.955 179.542 177.584 0.005 0.000 1.156 394 A CA 0.753 52.793 52.037 0.005 0.000 0.701 394 A CB -0.298 18.703 19.000 0.001 0.000 0.816 394 A HN 0.864 nan 8.150 nan 0.000 0.458 395 K N -0.353 120.044 120.400 -0.004 0.000 2.217 395 K HA -0.012 4.240 4.320 -0.113 0.000 0.202 395 K C -0.240 176.362 176.600 0.003 0.000 1.051 395 K CA 0.925 57.207 56.287 -0.009 0.000 0.952 395 K CB -0.004 32.473 32.500 -0.038 0.000 0.736 395 K HN 0.352 nan 8.250 nan 0.000 0.453 396 T N 1.760 116.319 114.554 0.008 0.000 2.771 396 T HA 0.089 4.371 4.350 -0.113 0.000 0.291 396 T C -0.604 174.111 174.700 0.025 0.000 0.954 396 T CA -0.353 61.761 62.100 0.024 0.000 1.045 396 T CB 1.377 70.263 68.868 0.031 0.000 0.917 396 T HN 0.067 nan 8.240 nan 0.000 0.484 397 K N 3.663 124.079 120.400 0.026 0.000 2.378 397 K HA 0.261 4.513 4.320 -0.113 0.000 0.288 397 K C -0.758 175.852 176.600 0.017 0.000 1.057 397 K CA -0.348 55.950 56.287 0.018 0.000 0.971 397 K CB 0.205 32.711 32.500 0.010 0.000 0.975 397 K HN 0.315 nan 8.250 nan 0.000 0.475 398 V N 5.750 125.676 119.914 0.019 0.000 2.364 398 V HA 0.206 4.258 4.120 -0.113 0.000 0.272 398 V C -0.345 175.755 176.094 0.009 0.000 1.036 398 V CA -0.798 61.514 62.300 0.020 0.000 0.880 398 V CB 1.332 33.173 31.823 0.030 0.000 0.991 398 V HN 0.485 nan 8.190 nan 0.000 0.460 399 V N 6.131 126.043 119.914 -0.004 0.000 2.409 399 V HA 0.420 4.472 4.120 -0.113 0.000 0.291 399 V C -0.017 176.071 176.094 -0.011 0.000 1.020 399 V CA -0.592 61.698 62.300 -0.017 0.000 0.848 399 V CB 2.006 33.797 31.823 -0.053 0.000 0.990 399 V HN 0.597 nan 8.190 nan 0.000 0.430 400 V N 4.443 124.356 119.914 -0.003 0.000 2.509 400 V HA 0.561 4.613 4.120 -0.113 0.000 0.284 400 V C 0.450 176.539 176.094 -0.008 0.000 1.047 400 V CA -0.248 62.053 62.300 0.001 0.000 0.952 400 V CB 2.034 33.859 31.823 0.003 0.000 0.988 400 V HN 1.028 nan 8.190 nan 0.000 0.469 401 T N 3.866 118.416 114.554 -0.007 0.000 2.815 401 T HA 0.829 5.111 4.350 -0.113 0.000 0.289 401 T C -0.754 173.942 174.700 -0.007 0.000 1.000 401 T CA -0.692 61.400 62.100 -0.014 0.000 0.958 401 T CB 1.194 70.051 68.868 -0.019 0.000 0.944 401 T HN 0.789 nan 8.240 nan 0.000 0.442 402 M N 0.335 119.928 119.600 -0.012 0.000 2.732 402 M HA 0.615 5.027 4.480 -0.113 0.000 0.272 402 M C -1.305 174.991 176.300 -0.006 0.000 1.203 402 M CA -1.010 54.285 55.300 -0.009 0.000 0.841 402 M CB 1.590 34.183 32.600 -0.012 0.000 1.685 402 M HN 0.350 nan 8.290 nan 0.000 0.492 403 E N 0.811 121.012 120.200 0.003 0.000 2.413 403 E HA -0.014 4.268 4.350 -0.113 0.000 0.263 403 E C 0.049 176.679 176.600 0.050 0.000 1.015 403 E CA 0.420 56.835 56.400 0.024 0.000 0.916 403 E CB 0.819 30.533 29.700 0.023 0.000 0.947 403 E HN 0.759 nan 8.360 nan 0.000 0.440 404 H N 1.305 120.380 119.070 0.009 0.000 2.326 404 H HA -0.017 4.472 4.556 -0.113 0.000 0.301 404 H C 0.097 175.456 175.328 0.052 0.000 1.081 404 H CA 1.384 57.455 56.048 0.039 0.000 1.334 404 H CB 0.513 30.303 29.762 0.047 0.000 1.385 404 H HN 0.179 nan 8.280 nan 0.000 0.504 405 S N -1.219 114.602 115.700 0.203 0.000 2.638 405 S HA 0.722 5.124 4.470 -0.113 0.000 0.302 405 S C -0.634 174.008 174.600 0.070 0.000 1.096 405 S CA -0.506 57.782 58.200 0.147 0.000 0.953 405 S CB 2.024 65.321 63.200 0.162 0.000 1.107 405 S HN 0.552 nan 8.310 nan 0.000 0.503 406 A N 1.136 123.983 122.820 0.044 0.000 2.420 406 A HA 0.649 4.901 4.320 -0.113 0.000 0.291 406 A C -0.536 177.052 177.584 0.007 0.000 1.228 406 A CA -0.693 51.355 52.037 0.019 0.000 0.933 406 A CB 0.133 19.139 19.000 0.010 0.000 1.428 406 A HN 0.736 nan 8.150 nan 0.000 0.493 407 K N -0.210 120.189 120.400 -0.001 0.000 2.484 407 K HA 0.335 4.587 4.320 -0.113 0.000 0.280 407 K C 0.861 177.451 176.600 -0.015 0.000 1.013 407 K CA 1.233 57.517 56.287 -0.006 0.000 1.029 407 K CB -0.013 32.483 32.500 -0.007 0.000 0.902 407 K HN 1.476 nan 8.250 nan 0.000 0.481 408 G N 2.967 111.758 108.800 -0.015 0.000 2.176 408 G HA2 -0.352 3.540 3.960 -0.113 0.000 0.252 408 G HA3 -0.352 3.540 3.960 -0.113 0.000 0.252 408 G C 0.207 175.085 174.900 -0.036 0.000 1.024 408 G CA 0.345 45.431 45.100 -0.024 0.000 0.755 408 G HN 0.904 nan 8.290 nan 0.000 0.507 409 N N -1.946 116.740 118.700 -0.023 0.000 2.710 409 N HA -0.090 4.582 4.740 -0.113 0.000 0.249 409 N C 0.779 176.236 175.510 -0.088 0.000 1.059 409 N CA 1.889 54.924 53.050 -0.026 0.000 0.720 409 N CB -1.013 37.462 38.487 -0.019 0.000 0.983 409 N HN 1.897 nan 8.380 nan 0.000 0.544 410 A N 0.300 123.072 122.820 -0.079 0.000 2.371 410 A HA 0.350 4.602 4.320 -0.113 0.000 0.257 410 A C 0.079 177.625 177.584 -0.064 0.000 1.089 410 A CA -0.220 51.740 52.037 -0.128 0.000 0.794 410 A CB 0.248 19.209 19.000 -0.063 0.000 1.029 410 A HN 0.456 nan 8.150 nan 0.000 0.488 411 H N 1.048 120.130 119.070 0.019 0.000 2.764 411 H HA 0.158 4.646 4.556 -0.113 0.000 0.341 411 H C 0.532 175.851 175.328 -0.015 0.000 1.072 411 H CA 0.394 56.450 56.048 0.013 0.000 1.444 411 H CB 1.138 30.904 29.762 0.006 0.000 1.458 411 H HN 0.740 nan 8.280 nan 0.000 0.572 412 K N 2.240 122.700 120.400 0.101 0.000 2.350 412 K HA 0.267 4.519 4.320 -0.113 0.000 0.196 412 K C 0.394 176.955 176.600 -0.066 0.000 1.084 412 K CA 0.311 56.599 56.287 0.003 0.000 0.967 412 K CB 0.863 33.349 32.500 -0.022 0.000 0.950 412 K HN 0.387 nan 8.250 nan 0.000 0.512 413 I N 3.825 124.313 120.570 -0.136 0.000 2.325 413 I HA 0.245 4.347 4.170 -0.113 0.000 0.291 413 I C -0.029 175.963 176.117 -0.209 0.000 1.019 413 I CA -0.305 60.857 61.300 -0.229 0.000 1.302 413 I CB 0.766 38.528 38.000 -0.398 0.000 1.401 413 I HN 0.130 nan 8.210 nan 0.000 0.485 414 M N 3.090 122.582 119.600 -0.180 0.000 2.813 414 M HA 0.477 4.889 4.480 -0.113 0.000 0.270 414 M C -0.247 175.969 176.300 -0.141 0.000 1.267 414 M CA -0.814 54.396 55.300 -0.149 0.000 0.822 414 M CB 1.922 34.487 32.600 -0.058 0.000 1.671 414 M HN 0.184 nan 8.290 nan 0.000 0.468 415 E N 1.270 121.405 120.200 -0.109 0.000 2.031 415 E HA 0.058 4.340 4.350 -0.113 0.000 0.193 415 E C -0.150 176.412 176.600 -0.064 0.000 0.994 415 E CA 1.449 57.790 56.400 -0.099 0.000 0.800 415 E CB 0.198 29.864 29.700 -0.056 0.000 0.752 415 E HN 0.377 nan 8.360 nan 0.000 0.447 416 K N 0.036 120.416 120.400 -0.033 0.000 2.468 416 K HA 0.282 4.534 4.320 -0.113 0.000 0.252 416 K C -0.708 175.886 176.600 -0.010 0.000 0.932 416 K CA -0.568 55.714 56.287 -0.010 0.000 0.794 416 K CB 2.217 34.721 32.500 0.006 0.000 1.241 416 K HN 0.024 nan 8.250 nan 0.000 0.428 417 C N 1.745 121.042 119.300 -0.006 0.000 2.662 417 C HA 0.077 4.469 4.460 -0.113 0.000 0.420 417 C C 2.137 177.125 174.990 -0.004 0.000 1.314 417 C CA -0.023 58.992 59.018 -0.005 0.000 1.963 417 C CB -0.183 27.559 27.740 0.003 0.000 2.686 417 C HN 0.889 nan 8.230 nan 0.000 0.609 418 T N -0.104 114.446 114.554 -0.007 0.000 3.015 418 T HA 0.193 4.475 4.350 -0.113 0.000 0.250 418 T C 0.446 175.131 174.700 -0.024 0.000 1.057 418 T CA 0.186 62.279 62.100 -0.011 0.000 1.066 418 T CB -0.066 68.797 68.868 -0.009 0.000 0.959 418 T HN 0.522 nan 8.240 nan 0.000 0.488 419 L N 1.816 123.020 121.223 -0.031 0.000 2.439 419 L HA 0.441 4.713 4.340 -0.113 0.000 0.261 419 L C -2.303 174.533 176.870 -0.056 0.000 1.153 419 L CA -2.654 52.149 54.840 -0.062 0.000 0.808 419 L CB 0.216 42.231 42.059 -0.073 0.000 1.126 419 L HN -0.072 nan 8.230 nan 0.000 0.460 420 P HA 0.058 nan 4.420 nan 0.000 0.265 420 P C -0.732 176.618 177.300 0.083 0.000 1.193 420 P CA 0.123 63.190 63.100 -0.055 0.000 0.765 420 P CB 0.340 31.895 31.700 -0.241 0.000 0.823 421 L N 2.648 123.986 121.223 0.191 0.000 2.397 421 L HA 0.126 4.398 4.340 -0.113 0.000 0.271 421 L C 1.552 178.651 176.870 0.383 0.000 1.148 421 L CA 0.087 55.056 54.840 0.216 0.000 0.825 421 L CB 0.433 42.557 42.059 0.108 0.000 1.117 421 L HN 0.430 nan 8.230 nan 0.000 0.456 422 T N 0.674 115.414 114.554 0.310 0.000 3.009 422 T HA 0.159 4.441 4.350 -0.113 0.000 0.258 422 T C 0.595 175.338 174.700 0.072 0.000 1.063 422 T CA 0.674 62.885 62.100 0.186 0.000 1.139 422 T CB 0.305 69.288 68.868 0.192 0.000 0.890 422 T HN 0.811 nan 8.240 nan 0.000 0.471 423 G N 0.252 109.102 108.800 0.084 0.000 2.601 423 G HA2 0.552 4.444 3.960 -0.113 0.000 0.291 423 G HA3 0.552 4.444 3.960 -0.113 0.000 0.291 423 G C -1.966 172.970 174.900 0.060 0.000 1.456 423 G CA -0.903 44.233 45.100 0.060 0.000 0.804 423 G HN 0.005 nan 8.290 nan 0.000 0.499 424 K N 1.025 121.463 120.400 0.063 0.000 2.213 424 K HA 0.387 4.639 4.320 -0.113 0.000 0.270 424 K C -0.179 176.468 176.600 0.079 0.000 1.002 424 K CA -0.419 55.907 56.287 0.064 0.000 0.868 424 K CB 1.296 33.828 32.500 0.053 0.000 1.093 424 K HN 0.657 nan 8.250 nan 0.000 0.454 425 Q N 0.622 120.469 119.800 0.078 0.000 2.454 425 Q HA -0.225 4.047 4.340 -0.113 0.000 0.341 425 Q C 0.306 176.344 176.000 0.063 0.000 1.437 425 Q CA 0.517 56.368 55.803 0.081 0.000 0.935 425 Q CB -1.899 26.883 28.738 0.074 0.000 1.164 425 Q HN 0.936 nan 8.270 nan 0.000 0.373 426 C N -4.364 114.971 119.300 0.057 0.000 3.931 426 C HA 0.466 4.858 4.460 -0.113 0.000 0.378 426 C C 0.779 175.793 174.990 0.041 0.000 1.554 426 C CA -0.309 58.737 59.018 0.047 0.000 1.926 426 C CB 0.046 27.816 27.740 0.050 0.000 2.837 426 C HN 0.307 nan 8.230 nan 0.000 0.701 427 V N 3.469 123.408 119.914 0.040 0.000 2.465 427 V HA 0.302 4.354 4.120 -0.113 0.000 0.279 427 V C 0.314 176.428 176.094 0.033 0.000 1.045 427 V CA 0.471 62.790 62.300 0.031 0.000 0.938 427 V CB 1.212 33.048 31.823 0.021 0.000 0.986 427 V HN 0.448 nan 8.190 nan 0.000 0.467 428 N N 2.639 121.356 118.700 0.029 0.000 2.368 428 N HA 0.210 4.882 4.740 -0.113 0.000 0.178 428 N C 0.462 175.993 175.510 0.034 0.000 1.076 428 N CA -0.028 53.041 53.050 0.032 0.000 0.889 428 N CB 0.535 39.037 38.487 0.025 0.000 1.040 428 N HN 0.620 nan 8.380 nan 0.000 0.463 429 R N 0.572 121.089 120.500 0.028 0.000 2.604 429 R HA 0.442 4.714 4.340 -0.113 0.000 0.270 429 R C -2.074 174.248 176.300 0.036 0.000 1.052 429 R CA -0.461 55.661 56.100 0.036 0.000 0.902 429 R CB 1.179 31.487 30.300 0.013 0.000 1.233 429 R HN -0.079 nan 8.270 nan 0.000 0.455 430 I N 5.638 126.253 120.570 0.075 0.000 2.410 430 I HA 0.388 4.490 4.170 -0.113 0.000 0.286 430 I C -0.335 175.827 176.117 0.075 0.000 1.009 430 I CA -0.707 60.638 61.300 0.075 0.000 1.111 430 I CB 1.884 39.945 38.000 0.102 0.000 1.262 430 I HN 0.436 nan 8.210 nan 0.000 0.443 431 I N 5.954 126.535 120.570 0.018 0.000 2.339 431 I HA 0.358 4.460 4.170 -0.113 0.000 0.290 431 I C 0.484 176.599 176.117 -0.003 0.000 0.994 431 I CA -0.164 61.130 61.300 -0.010 0.000 1.191 431 I CB 1.781 39.755 38.000 -0.044 0.000 1.343 431 I HN 0.637 nan 8.210 nan 0.000 0.458 432 T N 1.402 115.965 114.554 0.016 0.000 2.883 432 T HA 0.261 4.543 4.350 -0.113 0.000 0.284 432 T C 0.878 175.562 174.700 -0.027 0.000 1.041 432 T CA -0.626 61.494 62.100 0.033 0.000 1.007 432 T CB 1.770 70.737 68.868 0.164 0.000 1.220 432 T HN 0.623 nan 8.240 nan 0.000 0.552 433 E N 0.497 120.664 120.200 -0.055 0.000 2.347 433 E HA -0.038 4.244 4.350 -0.113 0.000 0.196 433 E C 1.211 177.674 176.600 -0.229 0.000 1.008 433 E CA 0.887 57.163 56.400 -0.207 0.000 0.852 433 E CB -0.096 29.470 29.700 -0.224 0.000 0.783 433 E HN 0.756 nan 8.360 nan 0.000 0.505 434 K N 0.149 120.517 120.400 -0.054 0.000 2.214 434 K HA 0.334 4.586 4.320 -0.113 0.000 0.201 434 K C 0.815 177.425 176.600 0.016 0.000 1.049 434 K CA 0.811 57.088 56.287 -0.018 0.000 0.978 434 K CB 0.707 33.111 32.500 -0.160 0.000 0.842 434 K HN 0.143 nan 8.250 nan 0.000 0.474 435 A N 0.617 123.428 122.820 -0.015 0.000 2.593 435 A HA 0.620 4.872 4.320 -0.113 0.000 0.290 435 A C -1.451 175.997 177.584 -0.227 0.000 1.126 435 A CA -0.642 51.278 52.037 -0.196 0.000 0.695 435 A CB 1.776 20.499 19.000 -0.462 0.000 1.290 435 A HN -0.099 nan 8.150 nan 0.000 0.414 436 V N 0.672 120.375 119.914 -0.352 0.000 2.487 436 V HA 0.593 4.645 4.120 -0.113 0.000 0.298 436 V C -1.387 174.460 176.094 -0.412 0.000 1.028 436 V CA -0.221 61.925 62.300 -0.257 0.000 0.860 436 V CB 1.048 32.795 31.823 -0.127 0.000 0.991 436 V HN 0.659 nan 8.190 nan 0.000 0.427 437 F N 1.802 121.715 119.950 -0.062 0.000 2.495 437 F HA 0.538 4.997 4.527 -0.114 0.000 0.327 437 F C 0.351 176.126 175.800 -0.041 0.000 1.103 437 F CA -0.771 57.187 58.000 -0.070 0.000 0.949 437 F CB 1.557 40.492 39.000 -0.107 0.000 1.142 437 F HN 0.400 nan 8.300 nan 0.000 0.457 438 D N 2.198 122.701 120.400 0.173 0.000 2.256 438 D HA 0.431 5.003 4.640 -0.113 0.000 0.250 438 D C -0.620 175.751 176.300 0.119 0.000 1.093 438 D CA 0.051 54.119 54.000 0.113 0.000 0.882 438 D CB 1.945 42.793 40.800 0.080 0.000 1.185 438 D HN 0.088 nan 8.370 nan 0.000 0.437 439 V N 2.184 122.146 119.914 0.080 0.000 2.495 439 V HA 0.325 4.377 4.120 -0.113 0.000 0.298 439 V C -0.204 175.935 176.094 0.075 0.000 1.031 439 V CA -0.781 61.556 62.300 0.061 0.000 0.871 439 V CB 2.004 33.848 31.823 0.035 0.000 0.988 439 V HN 0.434 nan 8.190 nan 0.000 0.432 440 D N 1.923 122.383 120.400 0.100 0.000 2.481 440 D HA 0.416 4.988 4.640 -0.113 0.000 0.244 440 D C 1.175 177.579 176.300 0.173 0.000 1.057 440 D CA -0.758 53.309 54.000 0.113 0.000 0.848 440 D CB 1.745 42.608 40.800 0.105 0.000 1.388 440 D HN 0.540 nan 8.370 nan 0.000 0.475 441 R N 2.223 122.792 120.500 0.114 0.000 2.189 441 R HA 0.001 4.273 4.340 -0.113 0.000 0.223 441 R C 0.685 176.966 176.300 -0.032 0.000 1.092 441 R CA 1.043 57.194 56.100 0.084 0.000 0.989 441 R CB 0.113 30.430 30.300 0.027 0.000 0.876 441 R HN 0.260 nan 8.270 nan 0.000 0.457 442 K N 0.235 120.640 120.400 0.008 0.000 2.306 442 K HA 0.163 4.415 4.320 -0.113 0.000 0.200 442 K C 1.701 178.354 176.600 0.089 0.000 1.083 442 K CA 0.426 56.674 56.287 -0.066 0.000 0.959 442 K CB 0.484 32.966 32.500 -0.030 0.000 0.994 442 K HN 0.035 nan 8.250 nan 0.000 0.492 443 K N 0.125 120.632 120.400 0.178 0.000 2.352 443 K HA 0.157 4.409 4.320 -0.113 0.000 0.194 443 K C 0.728 177.473 176.600 0.242 0.000 1.038 443 K CA 0.579 56.984 56.287 0.196 0.000 1.023 443 K CB 1.124 33.694 32.500 0.116 0.000 0.840 443 K HN 0.294 nan 8.250 nan 0.000 0.519 444 G N 1.670 110.636 108.800 0.277 0.000 2.481 444 G HA2 -0.244 3.648 3.960 -0.113 0.000 0.230 444 G HA3 -0.244 3.648 3.960 -0.113 0.000 0.230 444 G C -0.698 174.223 174.900 0.036 0.000 1.210 444 G CA -0.768 44.366 45.100 0.057 0.000 0.936 444 G HN 0.060 nan 8.290 nan 0.000 0.583 445 L N 0.763 121.977 121.223 -0.014 0.000 2.375 445 L HA 0.645 4.917 4.340 -0.113 0.000 0.271 445 L C 0.230 177.220 176.870 0.200 0.000 1.107 445 L CA -0.355 54.508 54.840 0.037 0.000 0.806 445 L CB 1.626 43.589 42.059 -0.159 0.000 1.146 445 L HN 0.626 nan 8.230 nan 0.000 0.447 446 T N 3.258 117.973 114.554 0.269 0.000 2.965 446 T HA 0.264 4.546 4.350 -0.113 0.000 0.306 446 T C -0.558 174.301 174.700 0.265 0.000 0.991 446 T CA -0.458 61.804 62.100 0.270 0.000 1.001 446 T CB 1.402 70.366 68.868 0.160 0.000 0.984 446 T HN 0.244 nan 8.240 nan 0.000 0.446 447 L N 5.936 127.297 121.223 0.231 0.000 2.530 447 L HA 0.370 4.642 4.340 -0.113 0.000 0.273 447 L C 0.944 177.772 176.870 -0.070 0.000 1.141 447 L CA 0.274 55.039 54.840 -0.124 0.000 0.905 447 L CB -0.303 41.672 42.059 -0.140 0.000 1.202 447 L HN 0.779 nan 8.230 nan 0.000 0.473 448 I N 0.186 120.681 120.570 -0.124 0.000 3.939 448 I HA 0.396 4.498 4.170 -0.113 0.000 0.313 448 I C 0.034 176.104 176.117 -0.078 0.000 1.274 448 I CA -0.035 61.229 61.300 -0.061 0.000 1.301 448 I CB 0.173 38.156 38.000 -0.028 0.000 1.105 448 I HN 0.479 nan 8.210 nan 0.000 0.427 449 E N 1.763 121.883 120.200 -0.134 0.000 2.314 449 E HA 0.610 4.892 4.350 -0.113 0.000 0.272 449 E C -1.815 174.712 176.600 -0.121 0.000 0.884 449 E CA -0.884 55.459 56.400 -0.095 0.000 0.753 449 E CB 3.343 33.007 29.700 -0.060 0.000 1.213 449 E HN 0.044 nan 8.360 nan 0.000 0.432 450 L N 2.457 123.646 121.223 -0.056 0.000 2.409 450 L HA 0.375 4.647 4.340 -0.113 0.000 0.272 450 L C -1.160 175.740 176.870 0.050 0.000 0.980 450 L CA -0.467 54.354 54.840 -0.031 0.000 0.826 450 L CB 1.361 43.393 42.059 -0.045 0.000 1.268 450 L HN 0.693 nan 8.230 nan 0.000 0.407 451 W N 5.761 127.005 121.300 -0.093 0.000 2.210 451 W HA 0.188 4.780 4.660 -0.113 0.000 0.330 451 W C 0.078 176.565 176.519 -0.052 0.000 1.334 451 W CA -0.275 57.029 57.345 -0.068 0.000 1.227 451 W CB 0.796 30.218 29.460 -0.064 0.000 1.178 451 W HN 0.832 nan 8.180 nan 0.000 0.560 452 E N 3.333 122.918 120.200 -1.025 0.000 2.442 452 E HA 0.282 4.564 4.350 -0.113 0.000 0.262 452 E C 0.966 177.168 176.600 -0.663 0.000 1.004 452 E CA 0.587 56.498 56.400 -0.815 0.000 0.928 452 E CB 0.530 29.706 29.700 -0.874 0.000 0.937 452 E HN 0.744 nan 8.360 nan 0.000 0.446 453 G N 2.489 111.099 108.800 -0.317 0.000 2.253 453 G HA2 -0.281 3.611 3.960 -0.113 0.000 0.251 453 G HA3 -0.281 3.611 3.960 -0.113 0.000 0.251 453 G C 0.143 175.002 174.900 -0.068 0.000 0.998 453 G CA 0.269 45.273 45.100 -0.161 0.000 0.621 453 G HN 0.439 nan 8.290 nan 0.000 0.524 454 L N 1.253 122.443 121.223 -0.055 0.000 2.387 454 L HA 0.758 5.030 4.340 -0.113 0.000 0.266 454 L C 1.002 177.868 176.870 -0.007 0.000 1.059 454 L CA -0.245 54.600 54.840 0.008 0.000 0.801 454 L CB 1.774 43.873 42.059 0.065 0.000 1.223 454 L HN 0.397 nan 8.230 nan 0.000 0.456 455 T N -2.853 111.708 114.554 0.013 0.000 2.926 455 T HA 0.353 4.635 4.350 -0.113 0.000 0.289 455 T C 0.842 175.575 174.700 0.054 0.000 1.054 455 T CA -0.787 61.327 62.100 0.022 0.000 1.015 455 T CB 1.677 70.557 68.868 0.020 0.000 1.167 455 T HN 0.157 nan 8.240 nan 0.000 0.526 456 V N 1.082 121.042 119.914 0.078 0.000 2.490 456 V HA -0.131 3.921 4.120 -0.113 0.000 0.250 456 V C 2.283 178.483 176.094 0.176 0.000 1.061 456 V CA 1.957 64.351 62.300 0.157 0.000 1.064 456 V CB -0.767 31.146 31.823 0.151 0.000 0.670 456 V HN 0.866 nan 8.190 nan 0.000 0.461 457 D N 0.039 120.499 120.400 0.100 0.000 2.144 457 D HA -0.142 4.430 4.640 -0.113 0.000 0.200 457 D C 1.859 178.217 176.300 0.096 0.000 0.978 457 D CA 1.289 55.340 54.000 0.086 0.000 0.833 457 D CB -0.211 40.618 40.800 0.049 0.000 0.961 457 D HN 0.432 nan 8.370 nan 0.000 0.470 458 D N 0.668 121.113 120.400 0.075 0.000 2.123 458 D HA -0.124 4.448 4.640 -0.113 0.000 0.196 458 D C 2.121 178.456 176.300 0.059 0.000 0.992 458 D CA 0.438 54.471 54.000 0.054 0.000 0.833 458 D CB -0.106 40.711 40.800 0.029 0.000 0.954 458 D HN 0.213 nan 8.370 nan 0.000 0.455 459 I N 0.916 121.542 120.570 0.093 0.000 2.353 459 I HA -0.145 3.957 4.170 -0.113 0.000 0.248 459 I C 2.109 178.411 176.117 0.308 0.000 1.119 459 I CA 0.879 62.244 61.300 0.108 0.000 1.417 459 I CB -0.746 37.313 38.000 0.100 0.000 1.078 459 I HN 0.013 nan 8.210 nan 0.000 0.421 460 K N 1.358 121.990 120.400 0.388 0.000 2.057 460 K HA -0.174 4.078 4.320 -0.113 0.000 0.207 460 K C 1.808 178.547 176.600 0.232 0.000 1.049 460 K CA 1.445 57.947 56.287 0.357 0.000 0.931 460 K CB -0.101 32.494 32.500 0.158 0.000 0.714 460 K HN 0.431 nan 8.250 nan 0.000 0.440 461 K N -0.429 120.082 120.400 0.185 0.000 2.444 461 K HA 0.123 4.375 4.320 -0.113 0.000 0.193 461 K C 0.858 177.611 176.600 0.254 0.000 1.024 461 K CA 0.650 57.048 56.287 0.185 0.000 1.077 461 K CB 0.646 33.216 32.500 0.117 0.000 0.833 461 K HN -0.176 nan 8.250 nan 0.000 0.517 462 S N 0.537 116.390 115.700 0.254 0.000 2.554 462 S HA 0.104 4.506 4.470 -0.113 0.000 0.226 462 S C -0.403 174.467 174.600 0.450 0.000 0.980 462 S CA -0.347 58.050 58.200 0.328 0.000 0.939 462 S CB 0.829 64.091 63.200 0.104 0.000 0.832 462 S HN 0.270 nan 8.310 nan 0.000 0.486 463 T N 0.583 115.267 114.554 0.217 0.000 2.841 463 T HA 0.437 4.719 4.350 -0.113 0.000 0.285 463 T C 1.025 175.354 174.700 -0.618 0.000 0.991 463 T CA -0.627 61.421 62.100 -0.087 0.000 0.966 463 T CB 1.706 70.657 68.868 0.138 0.000 0.962 463 T HN 0.155 nan 8.240 nan 0.000 0.438 464 G N 0.925 109.143 108.800 -0.971 0.000 2.920 464 G HA2 0.256 4.148 3.960 -0.113 0.000 0.208 464 G HA3 0.256 4.148 3.960 -0.113 0.000 0.208 464 G C 0.629 175.359 174.900 -0.282 0.000 1.159 464 G CA 0.073 44.684 45.100 -0.816 0.000 0.784 464 G HN 0.953 nan 8.290 nan 0.000 0.535 465 C N -0.399 118.778 119.300 -0.205 0.000 3.171 465 C HA 0.726 5.118 4.460 -0.113 0.000 0.308 465 C C -0.446 174.531 174.990 -0.022 0.000 1.334 465 C CA -1.423 57.524 59.018 -0.118 0.000 1.473 465 C CB 1.590 29.233 27.740 -0.162 0.000 1.866 465 C HN 0.312 nan 8.230 nan 0.000 0.465 466 D N 0.291 120.662 120.400 -0.049 0.000 2.377 466 D HA 0.680 5.252 4.640 -0.113 0.000 0.245 466 D C -0.481 175.836 176.300 0.028 0.000 1.196 466 D CA -0.119 53.827 54.000 -0.090 0.000 0.962 466 D CB 0.322 41.036 40.800 -0.143 0.000 1.127 466 D HN 0.880 nan 8.370 nan 0.000 0.471 467 F N -3.781 116.154 119.950 -0.025 0.000 2.665 467 F HA 0.699 5.158 4.527 -0.113 0.000 0.308 467 F C -0.861 174.971 175.800 0.053 0.000 1.112 467 F CA -1.695 56.311 58.000 0.010 0.000 0.972 467 F CB 0.781 39.822 39.000 0.069 0.000 1.295 467 F HN 0.522 nan 8.300 nan 0.000 0.440 468 A N 1.593 124.556 122.820 0.239 0.000 2.351 468 A HA 0.686 4.938 4.320 -0.113 0.000 0.257 468 A C -0.694 177.073 177.584 0.305 0.000 1.087 468 A CA -0.553 51.588 52.037 0.173 0.000 0.798 468 A CB 0.651 19.729 19.000 0.129 0.000 1.033 468 A HN 0.824 nan 8.150 nan 0.000 0.488 469 V N 1.546 121.577 119.914 0.195 0.000 2.435 469 V HA 0.406 4.458 4.120 -0.113 0.000 0.290 469 V C 0.760 176.922 176.094 0.113 0.000 1.030 469 V CA -0.517 61.899 62.300 0.194 0.000 0.881 469 V CB 1.525 33.441 31.823 0.154 0.000 0.983 469 V HN 0.957 nan 8.190 nan 0.000 0.445 470 S N 5.659 121.415 115.700 0.092 0.000 2.549 470 S HA 0.241 4.643 4.470 -0.113 0.000 0.279 470 S C -0.876 173.749 174.600 0.041 0.000 1.321 470 S CA -0.958 57.277 58.200 0.058 0.000 1.054 470 S CB 0.966 64.190 63.200 0.040 0.000 0.899 470 S HN 0.721 nan 8.310 nan 0.000 0.497 471 P HA 0.013 nan 4.420 nan 0.000 0.230 471 P C -0.068 177.241 177.300 0.015 0.000 1.158 471 P CA 0.893 64.007 63.100 0.023 0.000 0.769 471 P CB 0.081 31.794 31.700 0.020 0.000 0.807 472 K N 0.022 120.431 120.400 0.014 0.000 2.832 472 K HA 0.187 4.439 4.320 -0.113 0.000 0.211 472 K C 0.097 176.698 176.600 0.002 0.000 1.112 472 K CA -0.834 55.457 56.287 0.007 0.000 1.108 472 K CB -0.094 32.410 32.500 0.007 0.000 0.899 472 K HN 0.015 nan 8.250 nan 0.000 0.464 473 L N 2.842 124.067 121.223 0.003 0.000 2.615 473 L HA 0.052 4.324 4.340 -0.113 0.000 0.271 473 L C -0.060 176.801 176.870 -0.016 0.000 1.183 473 L CA 0.435 55.271 54.840 -0.007 0.000 0.933 473 L CB -0.103 41.956 42.059 0.001 0.000 1.199 473 L HN 0.219 nan 8.230 nan 0.000 0.487 474 I N 4.019 124.576 120.570 -0.022 0.000 2.822 474 I HA 0.701 4.803 4.170 -0.113 0.000 0.312 474 I C -2.297 173.800 176.117 -0.034 0.000 1.011 474 I CA -2.552 58.733 61.300 -0.025 0.000 1.105 474 I CB 1.493 39.481 38.000 -0.019 0.000 1.291 474 I HN 0.419 nan 8.210 nan 0.000 0.474 475 P HA 0.090 nan 4.420 nan 0.000 0.271 475 P C -0.606 176.686 177.300 -0.013 0.000 1.218 475 P CA -0.268 62.797 63.100 -0.058 0.000 0.780 475 P CB 0.738 32.377 31.700 -0.101 0.000 0.901 476 M N 2.451 122.077 119.600 0.044 0.000 2.239 476 M HA 0.009 4.421 4.480 -0.113 0.000 0.348 476 M C 0.304 176.683 176.300 0.131 0.000 1.239 476 M CA 0.408 55.779 55.300 0.117 0.000 1.114 476 M CB 0.118 32.867 32.600 0.249 0.000 1.641 476 M HN 0.332 nan 8.290 nan 0.000 0.453 477 Q N 3.189 123.034 119.800 0.075 0.000 2.312 477 Q HA 0.304 4.576 4.340 -0.113 0.000 0.236 477 Q C -1.033 175.009 176.000 0.070 0.000 0.965 477 Q CA -0.434 55.405 55.803 0.060 0.000 0.894 477 Q CB 1.135 29.887 28.738 0.024 0.000 1.225 477 Q HN 0.556 nan 8.270 nan 0.000 0.478 478 Q N 1.391 121.228 119.800 0.062 0.000 2.289 478 Q HA 0.370 4.642 4.340 -0.113 0.000 0.270 478 Q C -1.634 174.383 176.000 0.028 0.000 1.038 478 Q CA -0.771 55.053 55.803 0.036 0.000 0.812 478 Q CB 2.321 31.108 28.738 0.082 0.000 1.300 478 Q HN 0.446 nan 8.270 nan 0.000 0.427 479 L N 2.667 123.891 121.223 0.002 0.000 2.265 479 L HA 0.388 4.660 4.340 -0.113 0.000 0.289 479 L C -0.116 176.823 176.870 0.115 0.000 1.033 479 L CA 0.168 55.042 54.840 0.057 0.000 0.814 479 L CB 0.702 42.807 42.059 0.077 0.000 1.203 479 L HN 0.418 nan 8.230 nan 0.000 0.423 480 E N 0.000 120.288 120.200 0.146 0.000 2.725 480 E HA 0.000 4.282 4.350 -0.113 0.000 0.291 480 E CA 0.000 56.520 56.400 0.199 0.000 0.976 480 E CB 0.000 29.774 29.700 0.124 0.000 0.812 480 E HN 0.000 nan 8.360 nan 0.000 0.440