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 3eh0_1_C DATA FIRST_RESID 1 DATA SEQUENCE MASIRLADLA QQLDAELHGD GDIVITGVAS MQSAQTGHIT FMVNPKYREH DATA SEQUENCE LGLCQASAVV MTQDDLPFAK SAALVVKNPY LTYARMAQIL DTTPQPAQNI DATA SEQUENCE APSAVIDATA KLGNNVSIGA NAVIESGVEL GDNVIIGAGC FVGKNSKIGA DATA SEQUENCE GSRLWANVTI YHEIQIGQNC LIQSGTVVGA DGFGYANDRG NWVKIPQIGR DATA SEQUENCE VIIGDRVEIG ACTTIDRGAL DDTIIGNGVI IDNQCQIAHN VVIGDNTAVA DATA SEQUENCE GGVIMAGSLK IGRYCMIGGA SVINGHMEIC DKVTVTGMGM VMRPITEPGV DATA SEQUENCE YSSGIPLQPN KVWRKTAALV MNIDDMSKRL KSLERKVNQQ D VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.314 176.300 0.024 0.000 1.140 1 M CA 0.000 55.313 55.300 0.021 0.000 0.988 1 M CB 0.000 32.610 32.600 0.017 0.000 1.302 2 A N 0.567 123.399 122.820 0.020 0.000 2.252 2 A HA 0.789 5.109 4.320 0.001 0.000 0.305 2 A C 0.425 178.023 177.584 0.022 0.000 1.097 2 A CA 0.169 52.218 52.037 0.020 0.000 0.849 2 A CB 0.319 19.328 19.000 0.015 0.000 1.142 2 A HN 0.836 nan 8.150 nan 0.000 0.499 3 S N -0.584 115.130 115.700 0.023 0.000 2.617 3 S HA 0.552 5.022 4.470 0.001 0.000 0.255 3 S C 0.099 174.712 174.600 0.021 0.000 1.318 3 S CA 0.401 58.616 58.200 0.026 0.000 0.978 3 S CB -0.027 63.187 63.200 0.023 0.000 0.961 3 S HN 1.433 nan 8.310 nan 0.000 0.582 4 I N -3.688 116.896 120.570 0.024 0.000 2.894 4 I HA 0.596 4.766 4.170 0.001 0.000 0.302 4 I C -0.477 175.652 176.117 0.021 0.000 1.188 4 I CA -1.405 59.906 61.300 0.019 0.000 1.014 4 I CB 1.889 39.900 38.000 0.018 0.000 1.242 4 I HN 0.493 nan 8.210 nan 0.000 0.430 5 R N 1.953 122.463 120.500 0.017 0.000 2.679 5 R HA 0.114 4.454 4.340 0.001 0.000 0.268 5 R C 0.911 177.224 176.300 0.021 0.000 1.044 5 R CA -0.475 55.635 56.100 0.017 0.000 1.105 5 R CB 0.540 30.848 30.300 0.013 0.000 0.989 5 R HN 0.665 nan 8.270 nan 0.000 0.447 6 L N 3.539 124.776 121.223 0.025 0.000 2.127 6 L HA -0.176 4.165 4.340 0.001 0.000 0.211 6 L C 1.966 178.852 176.870 0.027 0.000 1.089 6 L CA 2.202 57.061 54.840 0.031 0.000 0.757 6 L CB -0.769 41.311 42.059 0.036 0.000 0.899 6 L HN 0.844 nan 8.230 nan 0.000 0.434 7 A N -0.483 122.349 122.820 0.020 0.000 1.845 7 A HA -0.230 4.090 4.320 0.001 0.000 0.215 7 A C 1.960 179.552 177.584 0.014 0.000 1.195 7 A CA 1.818 53.864 52.037 0.015 0.000 0.616 7 A CB -0.994 18.011 19.000 0.009 0.000 0.832 7 A HN 0.537 nan 8.150 nan 0.000 0.443 8 D N -0.288 120.119 120.400 0.012 0.000 2.170 8 D HA -0.211 4.429 4.640 0.001 0.000 0.193 8 D C 1.783 178.090 176.300 0.012 0.000 1.004 8 D CA 1.738 55.744 54.000 0.011 0.000 0.860 8 D CB -0.563 40.244 40.800 0.011 0.000 0.931 8 D HN 0.380 nan 8.370 nan 0.000 0.448 9 L N 0.822 122.056 121.223 0.017 0.000 2.044 9 L HA 0.017 4.358 4.340 0.001 0.000 0.205 9 L C 2.235 179.117 176.870 0.021 0.000 1.075 9 L CA 1.806 56.658 54.840 0.020 0.000 0.747 9 L CB -0.821 41.255 42.059 0.028 0.000 0.903 9 L HN -0.007 nan 8.230 nan 0.000 0.435 10 A N -1.087 121.748 122.820 0.025 0.000 1.986 10 A HA -0.290 4.031 4.320 0.001 0.000 0.220 10 A C 2.228 179.824 177.584 0.019 0.000 1.171 10 A CA 2.041 54.094 52.037 0.027 0.000 0.640 10 A CB -0.596 18.422 19.000 0.029 0.000 0.811 10 A HN 0.681 nan 8.150 nan 0.000 0.451 11 Q N -0.831 118.977 119.800 0.013 0.000 1.990 11 Q HA -0.204 4.136 4.340 0.001 0.000 0.200 11 Q C 2.243 178.247 176.000 0.007 0.000 0.980 11 Q CA 1.687 57.495 55.803 0.009 0.000 0.832 11 Q CB -0.205 28.536 28.738 0.005 0.000 0.897 11 Q HN 0.798 nan 8.270 nan 0.000 0.427 12 Q N -0.069 119.735 119.800 0.005 0.000 2.439 12 Q HA -0.110 4.230 4.340 0.001 0.000 0.211 12 Q C 1.510 177.509 176.000 -0.002 0.000 0.978 12 Q CA 0.703 56.506 55.803 0.001 0.000 0.897 12 Q CB 0.106 28.843 28.738 -0.001 0.000 0.956 12 Q HN 0.370 nan 8.270 nan 0.000 0.483 13 L N -0.237 120.989 121.223 0.004 0.000 2.664 13 L HA 0.087 4.427 4.340 0.001 0.000 0.233 13 L C -0.451 176.424 176.870 0.009 0.000 1.113 13 L CA -0.210 54.632 54.840 0.003 0.000 0.896 13 L CB 0.544 42.609 42.059 0.010 0.000 1.163 13 L HN 0.054 nan 8.230 nan 0.000 0.497 14 D N 0.574 120.982 120.400 0.012 0.000 2.739 14 D HA -0.127 4.514 4.640 0.001 0.000 0.240 14 D C 0.022 176.337 176.300 0.026 0.000 1.114 14 D CA 1.000 55.009 54.000 0.016 0.000 0.695 14 D CB -0.881 39.926 40.800 0.012 0.000 1.078 14 D HN 0.367 nan 8.370 nan 0.000 0.434 15 A N -0.091 122.748 122.820 0.032 0.000 2.386 15 A HA 0.674 4.994 4.320 0.001 0.000 0.308 15 A C -0.028 177.587 177.584 0.052 0.000 1.128 15 A CA -0.617 51.450 52.037 0.049 0.000 0.789 15 A CB 1.530 20.564 19.000 0.057 0.000 1.325 15 A HN 0.029 nan 8.150 nan 0.000 0.437 16 E N 0.556 120.806 120.200 0.083 0.000 2.130 16 E HA 0.294 4.644 4.350 0.001 0.000 0.284 16 E C -1.147 175.514 176.600 0.102 0.000 1.018 16 E CA -0.529 55.915 56.400 0.073 0.000 0.817 16 E CB 1.279 31.062 29.700 0.138 0.000 1.078 16 E HN 0.450 nan 8.360 nan 0.000 0.396 17 L N 4.749 125.976 121.223 0.006 0.000 2.295 17 L HA 0.170 4.511 4.340 0.001 0.000 0.288 17 L C -0.958 175.879 176.870 -0.054 0.000 1.079 17 L CA -0.192 54.663 54.840 0.024 0.000 0.830 17 L CB -0.103 41.961 42.059 0.009 0.000 1.200 17 L HN 0.440 nan 8.230 nan 0.000 0.438 18 H N 5.002 124.090 119.070 0.031 0.000 2.638 18 H HA 0.747 5.303 4.556 0.000 0.000 0.242 18 H C 0.505 175.850 175.328 0.028 0.000 1.610 18 H CA 0.421 56.486 56.048 0.029 0.000 1.275 18 H CB 0.340 30.122 29.762 0.034 0.000 1.583 18 H HN 0.940 nan 8.280 nan 0.000 0.556 19 G N 0.689 109.539 108.800 0.083 0.000 2.352 19 G HA2 -0.048 3.912 3.960 0.001 0.000 0.283 19 G HA3 -0.048 3.912 3.960 0.001 0.000 0.283 19 G C -1.371 173.552 174.900 0.037 0.000 1.308 19 G CA -1.152 43.988 45.100 0.066 0.000 0.892 19 G HN 0.373 nan 8.290 nan 0.000 0.504 20 D N -0.135 120.285 120.400 0.034 0.000 2.601 20 D HA 0.371 5.011 4.640 0.001 0.000 0.229 20 D C 1.403 177.718 176.300 0.023 0.000 1.140 20 D CA 1.467 55.481 54.000 0.023 0.000 0.862 20 D CB 1.015 41.828 40.800 0.022 0.000 1.192 20 D HN 0.943 nan 8.370 nan 0.000 0.480 21 G N 2.000 110.810 108.800 0.016 0.000 3.062 21 G HA2 -0.022 3.939 3.960 0.001 0.000 0.228 21 G HA3 -0.022 3.939 3.960 0.001 0.000 0.228 21 G C 0.590 175.498 174.900 0.014 0.000 1.094 21 G CA -0.264 44.845 45.100 0.015 0.000 0.782 21 G HN 0.435 nan 8.290 nan 0.000 0.541 22 D N 0.868 121.276 120.400 0.013 0.000 2.368 22 D HA 0.156 4.796 4.640 0.001 0.000 0.218 22 D C 0.696 177.004 176.300 0.012 0.000 1.112 22 D CA -0.336 53.670 54.000 0.011 0.000 0.834 22 D CB 0.746 41.551 40.800 0.008 0.000 0.953 22 D HN 0.088 nan 8.370 nan 0.000 0.505 23 I N 1.851 122.430 120.570 0.016 0.000 2.668 23 I HA -0.064 4.107 4.170 0.001 0.000 0.285 23 I C 0.625 176.751 176.117 0.016 0.000 1.168 23 I CA 0.143 61.452 61.300 0.016 0.000 1.424 23 I CB 0.453 38.466 38.000 0.022 0.000 1.377 23 I HN -0.281 nan 8.210 nan 0.000 0.560 24 V N 8.090 128.010 119.914 0.010 0.000 2.546 24 V HA 0.321 4.442 4.120 0.001 0.000 0.284 24 V C 0.354 176.454 176.094 0.011 0.000 1.050 24 V CA -0.399 61.906 62.300 0.009 0.000 0.981 24 V CB 1.707 33.532 31.823 0.003 0.000 0.990 24 V HN 0.338 nan 8.190 nan 0.000 0.474 25 I N 4.662 125.246 120.570 0.023 0.000 2.478 25 I HA 0.285 4.455 4.170 0.001 0.000 0.287 25 I C 0.928 177.076 176.117 0.053 0.000 1.042 25 I CA -0.246 61.078 61.300 0.039 0.000 1.067 25 I CB 1.740 39.774 38.000 0.058 0.000 1.233 25 I HN 0.728 nan 8.210 nan 0.000 0.431 26 T N 1.116 115.709 114.554 0.066 0.000 3.044 26 T HA 0.491 4.841 4.350 0.001 0.000 0.250 26 T C 0.765 175.549 174.700 0.140 0.000 1.081 26 T CA 0.196 62.346 62.100 0.083 0.000 1.040 26 T CB 0.845 69.747 68.868 0.057 0.000 0.962 26 T HN 0.815 nan 8.240 nan 0.000 0.506 27 G N 0.241 109.166 108.800 0.208 0.000 2.340 27 G HA2 0.477 4.438 3.960 0.001 0.000 0.299 27 G HA3 0.477 4.438 3.960 0.001 0.000 0.299 27 G C -2.071 172.922 174.900 0.154 0.000 1.291 27 G CA -0.517 44.688 45.100 0.175 0.000 0.841 27 G HN 0.236 nan 8.290 nan 0.000 0.500 28 V N -0.081 119.855 119.914 0.036 0.000 2.715 28 V HA 0.919 5.039 4.120 0.001 0.000 0.310 28 V C 0.552 176.564 176.094 -0.136 0.000 1.054 28 V CA 0.118 62.435 62.300 0.029 0.000 0.928 28 V CB 0.981 32.875 31.823 0.117 0.000 1.007 28 V HN 1.813 nan 8.190 nan 0.000 0.437 29 A N 2.322 125.077 122.820 -0.109 0.000 2.552 29 A HA 0.935 5.255 4.320 0.001 0.000 0.288 29 A C -0.222 177.299 177.584 -0.105 0.000 1.193 29 A CA -0.212 51.718 52.037 -0.178 0.000 0.713 29 A CB 1.685 20.517 19.000 -0.281 0.000 1.305 29 A HN 1.090 nan 8.150 nan 0.000 0.424 30 S N -0.578 115.046 115.700 -0.126 0.000 2.672 30 S HA 0.468 4.938 4.470 0.001 0.000 0.276 30 S C 1.119 175.617 174.600 -0.170 0.000 1.207 30 S CA -0.210 57.881 58.200 -0.182 0.000 1.002 30 S CB 0.732 63.831 63.200 -0.169 0.000 0.998 30 S HN 0.636 nan 8.310 nan 0.000 0.542 31 M N 0.671 120.124 119.600 -0.245 0.000 2.082 31 M HA -0.211 4.269 4.480 0.001 0.000 0.258 31 M C 2.236 178.467 176.300 -0.116 0.000 1.069 31 M CA 1.859 57.050 55.300 -0.181 0.000 1.102 31 M CB -0.616 31.844 32.600 -0.233 0.000 1.336 31 M HN 0.767 nan 8.290 nan 0.000 0.404 32 Q N -0.139 119.581 119.800 -0.133 0.000 2.135 32 Q HA -0.109 4.232 4.340 0.001 0.000 0.204 32 Q C 1.485 177.450 176.000 -0.058 0.000 0.981 32 Q CA 1.865 57.611 55.803 -0.095 0.000 0.856 32 Q CB -0.189 28.486 28.738 -0.105 0.000 0.902 32 Q HN 0.577 nan 8.270 nan 0.000 0.425 33 S N -1.779 113.889 115.700 -0.054 0.000 2.741 33 S HA 0.674 5.145 4.470 0.001 0.000 0.247 33 S C 0.205 174.817 174.600 0.021 0.000 1.050 33 S CA -0.372 57.816 58.200 -0.020 0.000 1.025 33 S CB 0.482 63.665 63.200 -0.028 0.000 0.897 33 S HN 0.266 nan 8.310 nan 0.000 0.508 34 A N 1.460 124.298 122.820 0.030 0.000 2.386 34 A HA 0.659 4.980 4.320 0.001 0.000 0.248 34 A C 0.254 177.927 177.584 0.149 0.000 1.082 34 A CA -0.199 51.911 52.037 0.123 0.000 0.789 34 A CB 0.440 19.483 19.000 0.073 0.000 1.025 34 A HN 0.608 nan 8.150 nan 0.000 0.490 35 Q N -0.839 119.095 119.800 0.222 0.000 2.668 35 Q HA 0.422 4.762 4.340 0.001 0.000 0.298 35 Q C -0.896 175.054 176.000 -0.085 0.000 1.071 35 Q CA -0.933 54.885 55.803 0.026 0.000 0.789 35 Q CB 1.562 30.281 28.738 -0.032 0.000 1.497 35 Q HN 0.703 nan 8.270 nan 0.000 0.460 36 T N 0.599 115.091 114.554 -0.103 0.000 2.867 36 T HA 0.317 4.667 4.350 0.001 0.000 0.297 36 T C 0.889 175.467 174.700 -0.204 0.000 0.989 36 T CA 1.067 63.105 62.100 -0.104 0.000 1.159 36 T CB 0.119 68.947 68.868 -0.066 0.000 0.928 36 T HN 0.922 nan 8.240 nan 0.000 0.538 37 G N 2.543 111.256 108.800 -0.146 0.000 2.201 37 G HA2 -0.168 3.792 3.960 0.001 0.000 0.212 37 G HA3 -0.168 3.792 3.960 0.001 0.000 0.212 37 G C -0.140 174.713 174.900 -0.078 0.000 0.994 37 G CA -0.488 44.523 45.100 -0.149 0.000 0.644 37 G HN 0.838 nan 8.290 nan 0.000 0.508 38 H N -0.446 118.638 119.070 0.023 0.000 2.463 38 H HA 0.660 5.216 4.556 0.000 0.000 0.332 38 H C -0.262 175.087 175.328 0.035 0.000 1.127 38 H CA -0.660 55.405 56.048 0.028 0.000 1.238 38 H CB 2.405 32.179 29.762 0.020 0.000 1.478 38 H HN 0.235 nan 8.280 nan 0.000 0.499 39 I N 3.467 124.146 120.570 0.183 0.000 2.321 39 I HA 0.185 4.355 4.170 0.001 0.000 0.291 39 I C 0.224 176.417 176.117 0.128 0.000 0.998 39 I CA -0.204 61.176 61.300 0.133 0.000 1.227 39 I CB 0.569 38.643 38.000 0.123 0.000 1.368 39 I HN 0.723 nan 8.210 nan 0.000 0.466 40 T N 4.025 118.633 114.554 0.090 0.000 2.892 40 T HA 0.670 5.020 4.350 0.001 0.000 0.280 40 T C -0.461 174.312 174.700 0.123 0.000 1.004 40 T CA -0.571 61.556 62.100 0.045 0.000 0.950 40 T CB 1.618 70.424 68.868 -0.103 0.000 1.309 40 T HN 0.491 nan 8.240 nan 0.000 0.592 41 F N -0.965 118.939 119.950 -0.078 0.000 2.662 41 F HA 0.807 5.334 4.527 0.000 0.000 0.312 41 F C -1.296 174.467 175.800 -0.063 0.000 1.113 41 F CA -1.682 56.286 58.000 -0.053 0.000 0.951 41 F CB 2.001 40.962 39.000 -0.065 0.000 1.344 41 F HN 0.925 nan 8.300 nan 0.000 0.462 42 M N 2.247 121.912 119.600 0.109 0.000 2.325 42 M HA 0.594 5.074 4.480 0.001 0.000 0.285 42 M C -2.054 174.342 176.300 0.160 0.000 1.119 42 M CA -0.776 54.534 55.300 0.016 0.000 0.959 42 M CB 2.173 34.707 32.600 -0.110 0.000 1.737 42 M HN 0.733 nan 8.290 nan 0.000 0.486 43 V N 1.673 121.699 119.914 0.186 0.000 3.380 43 V HA 0.287 4.408 4.120 0.001 0.000 0.307 43 V C 0.073 176.232 176.094 0.109 0.000 1.434 43 V CA 0.022 62.398 62.300 0.128 0.000 1.075 43 V CB 0.008 31.918 31.823 0.146 0.000 0.954 43 V HN 0.934 nan 8.190 nan 0.000 0.444 44 N N 3.434 122.182 118.700 0.080 0.000 2.543 44 N HA 0.089 4.829 4.740 0.001 0.000 0.289 44 N C -1.521 174.252 175.510 0.439 0.000 1.223 44 N CA -0.891 52.269 53.050 0.183 0.000 1.080 44 N CB 1.014 39.356 38.487 -0.240 0.000 1.450 44 N HN 0.404 nan 8.380 nan 0.000 0.501 45 P HA -0.248 nan 4.420 nan 0.000 0.212 45 P C 1.032 178.274 177.300 -0.097 0.000 1.174 45 P CA 1.505 64.617 63.100 0.020 0.000 0.934 45 P CB 0.296 31.987 31.700 -0.014 0.000 0.791 46 K N -1.605 118.659 120.400 -0.227 0.000 2.616 46 K HA -0.097 4.223 4.320 0.001 0.000 0.192 46 K C 0.701 177.035 176.600 -0.442 0.000 1.031 46 K CA 0.410 56.476 56.287 -0.368 0.000 1.004 46 K CB -0.527 31.725 32.500 -0.414 0.000 0.810 46 K HN 0.194 nan 8.250 nan 0.000 0.497 47 Y N -0.242 119.999 120.300 -0.099 0.000 2.532 47 Y HA 0.177 4.727 4.550 0.001 0.000 0.283 47 Y C 1.177 177.008 175.900 -0.115 0.000 1.181 47 Y CA -0.317 57.769 58.100 -0.023 0.000 1.256 47 Y CB 0.359 38.820 38.460 0.001 0.000 1.112 47 Y HN -0.005 nan 8.280 nan 0.000 0.521 48 R N 0.057 120.454 120.500 -0.171 0.000 2.200 48 R HA -0.085 4.255 4.340 0.001 0.000 0.208 48 R C 1.786 177.995 176.300 -0.151 0.000 1.033 48 R CA 0.776 56.711 56.100 -0.274 0.000 1.000 48 R CB -0.070 29.720 30.300 -0.850 0.000 0.906 48 R HN 0.443 nan 8.270 nan 0.000 0.462 49 E N 1.151 121.198 120.200 -0.255 0.000 2.160 49 E HA -0.192 4.158 4.350 0.001 0.000 0.195 49 E C 0.740 177.150 176.600 -0.317 0.000 0.991 49 E CA 1.100 57.306 56.400 -0.325 0.000 0.810 49 E CB 0.153 29.513 29.700 -0.566 0.000 0.742 49 E HN 0.514 nan 8.360 nan 0.000 0.466 50 H N -0.663 118.426 119.070 0.030 0.000 2.542 50 H HA 0.126 4.682 4.556 0.001 0.000 0.283 50 H C 1.706 177.057 175.328 0.038 0.000 1.059 50 H CA -0.096 55.976 56.048 0.040 0.000 1.162 50 H CB 0.371 30.165 29.762 0.054 0.000 1.539 50 H HN 0.213 nan 8.280 nan 0.000 0.543 51 L N 0.315 121.605 121.223 0.111 0.000 2.093 51 L HA -0.047 4.294 4.340 0.001 0.000 0.208 51 L C 2.667 179.584 176.870 0.077 0.000 1.085 51 L CA 1.200 56.092 54.840 0.087 0.000 0.755 51 L CB -0.292 41.817 42.059 0.082 0.000 0.904 51 L HN 0.329 nan 8.230 nan 0.000 0.435 52 G N -0.324 108.523 108.800 0.078 0.000 2.432 52 G HA2 -0.196 3.764 3.960 0.001 0.000 0.219 52 G HA3 -0.196 3.764 3.960 0.001 0.000 0.219 52 G C 1.467 176.399 174.900 0.053 0.000 1.135 52 G CA 0.553 45.690 45.100 0.062 0.000 0.767 52 G HN 0.324 nan 8.290 nan 0.000 0.550 53 L N -0.048 121.213 121.223 0.063 0.000 2.616 53 L HA 0.268 4.608 4.340 0.001 0.000 0.229 53 L C 1.145 178.039 176.870 0.040 0.000 1.110 53 L CA -0.761 54.109 54.840 0.050 0.000 0.884 53 L CB 0.269 42.361 42.059 0.055 0.000 1.115 53 L HN 0.160 nan 8.230 nan 0.000 0.481 54 C N 1.492 120.819 119.300 0.045 0.000 2.634 54 C HA 0.001 4.461 4.460 0.001 0.000 0.418 54 C C 1.726 176.731 174.990 0.024 0.000 1.373 54 C CA -0.155 58.879 59.018 0.026 0.000 1.756 54 C CB 0.264 28.017 27.740 0.023 0.000 2.589 54 C HN 0.413 nan 8.230 nan 0.000 0.602 55 Q N 3.351 123.163 119.800 0.020 0.000 2.319 55 Q HA 0.253 4.593 4.340 0.001 0.000 0.202 55 Q C 0.986 177.003 176.000 0.027 0.000 0.896 55 Q CA 0.279 56.096 55.803 0.022 0.000 0.942 55 Q CB 0.022 28.771 28.738 0.020 0.000 1.083 55 Q HN 0.901 nan 8.270 nan 0.000 0.510 56 A N 0.198 123.038 122.820 0.033 0.000 2.483 56 A HA 0.172 4.492 4.320 0.001 0.000 0.238 56 A C 1.187 178.794 177.584 0.039 0.000 1.070 56 A CA 0.192 52.258 52.037 0.048 0.000 0.770 56 A CB 0.454 19.480 19.000 0.044 0.000 1.008 56 A HN 0.235 nan 8.150 nan 0.000 0.497 57 S N 0.354 116.078 115.700 0.041 0.000 2.436 57 S HA 0.329 4.800 4.470 0.001 0.000 0.228 57 S C 0.793 175.420 174.600 0.045 0.000 1.014 57 S CA 0.967 59.187 58.200 0.033 0.000 0.950 57 S CB -0.142 63.071 63.200 0.020 0.000 0.784 57 S HN 1.323 nan 8.310 nan 0.000 0.504 58 A N 0.496 123.351 122.820 0.058 0.000 2.572 58 A HA 0.722 5.043 4.320 0.001 0.000 0.295 58 A C -1.326 176.302 177.584 0.073 0.000 1.072 58 A CA -0.569 51.507 52.037 0.066 0.000 0.691 58 A CB 1.400 20.442 19.000 0.071 0.000 1.291 58 A HN 0.051 nan 8.150 nan 0.000 0.404 59 V N 0.754 120.714 119.914 0.076 0.000 2.789 59 V HA 0.529 4.650 4.120 0.001 0.000 0.311 59 V C -0.442 175.716 176.094 0.107 0.000 1.073 59 V CA -0.709 61.640 62.300 0.082 0.000 0.921 59 V CB 1.851 33.705 31.823 0.052 0.000 1.009 59 V HN 0.734 nan 8.190 nan 0.000 0.426 60 V N 5.276 125.281 119.914 0.153 0.000 2.407 60 V HA 0.611 4.731 4.120 0.001 0.000 0.278 60 V C -0.085 176.102 176.094 0.155 0.000 1.037 60 V CA -0.075 62.320 62.300 0.159 0.000 0.900 60 V CB 1.284 33.216 31.823 0.182 0.000 0.983 60 V HN 0.897 nan 8.190 nan 0.000 0.459 61 M N 3.652 123.319 119.600 0.112 0.000 2.413 61 M HA 0.354 4.834 4.480 0.001 0.000 0.287 61 M C -0.228 176.114 176.300 0.069 0.000 1.186 61 M CA -0.196 55.156 55.300 0.086 0.000 0.927 61 M CB 2.414 35.051 32.600 0.061 0.000 1.715 61 M HN 0.676 nan 8.290 nan 0.000 0.478 62 T N 0.527 115.118 114.554 0.062 0.000 2.667 62 T HA 0.069 4.419 4.350 0.001 0.000 0.305 62 T C 0.616 175.337 174.700 0.034 0.000 1.022 62 T CA 0.482 62.612 62.100 0.051 0.000 0.995 62 T CB 0.963 69.860 68.868 0.048 0.000 1.026 62 T HN 0.856 nan 8.240 nan 0.000 0.527 63 Q N -0.652 119.167 119.800 0.032 0.000 2.269 63 Q HA -0.036 4.304 4.340 0.001 0.000 0.201 63 Q C 1.604 177.622 176.000 0.030 0.000 0.946 63 Q CA 0.920 56.731 55.803 0.013 0.000 0.877 63 Q CB 0.103 28.856 28.738 0.025 0.000 0.963 63 Q HN 0.670 nan 8.270 nan 0.000 0.472 64 D N 0.906 121.335 120.400 0.048 0.000 2.221 64 D HA -0.151 4.489 4.640 0.001 0.000 0.204 64 D C 0.516 176.898 176.300 0.136 0.000 0.982 64 D CA 1.014 55.059 54.000 0.074 0.000 0.857 64 D CB 0.083 40.918 40.800 0.058 0.000 0.934 64 D HN 0.336 nan 8.370 nan 0.000 0.475 65 D N 0.124 120.589 120.400 0.108 0.000 2.349 65 D HA -0.014 4.627 4.640 0.001 0.000 0.214 65 D C 1.989 178.432 176.300 0.239 0.000 1.063 65 D CA -0.188 53.907 54.000 0.157 0.000 0.847 65 D CB 0.120 40.923 40.800 0.004 0.000 0.933 65 D HN 0.100 nan 8.370 nan 0.000 0.513 66 L N 1.718 123.004 121.223 0.104 0.000 2.127 66 L HA -0.049 4.291 4.340 0.001 0.000 0.211 66 L C -0.994 175.890 176.870 0.023 0.000 1.089 66 L CA 1.883 56.721 54.840 -0.005 0.000 0.757 66 L CB -1.284 40.681 42.059 -0.155 0.000 0.899 66 L HN -0.076 nan 8.230 nan 0.000 0.434 67 P HA -0.103 nan 4.420 nan 0.000 0.226 67 P C 0.950 178.123 177.300 -0.211 0.000 1.153 67 P CA 1.349 64.374 63.100 -0.124 0.000 0.777 67 P CB -0.125 31.424 31.700 -0.252 0.000 0.794 68 F N -0.852 119.082 119.950 -0.026 0.000 2.765 68 F HA 0.291 4.818 4.527 0.001 0.000 0.302 68 F C 1.278 177.071 175.800 -0.011 0.000 1.111 68 F CA -0.619 57.370 58.000 -0.018 0.000 1.359 68 F CB -0.517 38.474 39.000 -0.016 0.000 1.097 68 F HN -0.238 nan 8.300 nan 0.000 0.577 69 A N 1.235 124.132 122.820 0.129 0.000 2.526 69 A HA 0.066 4.386 4.320 0.001 0.000 0.267 69 A C 0.939 178.561 177.584 0.063 0.000 1.095 69 A CA 0.145 52.231 52.037 0.082 0.000 0.775 69 A CB -0.157 18.870 19.000 0.044 0.000 1.036 69 A HN 0.500 nan 8.150 nan 0.000 0.510 70 K N 1.433 121.874 120.400 0.068 0.000 2.478 70 K HA 0.217 4.538 4.320 0.001 0.000 0.205 70 K C -0.279 176.349 176.600 0.046 0.000 1.033 70 K CA 0.500 56.818 56.287 0.052 0.000 1.091 70 K CB 0.371 32.905 32.500 0.057 0.000 0.844 70 K HN 0.833 nan 8.250 nan 0.000 0.507 71 S N -1.254 114.476 115.700 0.050 0.000 2.636 71 S HA 0.526 4.996 4.470 0.001 0.000 0.266 71 S C -0.993 173.641 174.600 0.057 0.000 1.147 71 S CA -1.268 56.961 58.200 0.048 0.000 0.815 71 S CB 0.901 64.128 63.200 0.046 0.000 1.119 71 S HN 0.049 nan 8.310 nan 0.000 0.470 72 A N 0.414 123.269 122.820 0.058 0.000 2.537 72 A HA 0.585 4.905 4.320 0.001 0.000 0.260 72 A C 0.586 178.219 177.584 0.081 0.000 1.082 72 A CA 0.379 52.460 52.037 0.072 0.000 0.765 72 A CB -1.172 17.865 19.000 0.062 0.000 1.019 72 A HN 1.659 nan 8.150 nan 0.000 0.507 73 A N 2.787 125.665 122.820 0.097 0.000 2.320 73 A HA 0.745 5.065 4.320 0.001 0.000 0.334 73 A C -0.718 176.942 177.584 0.125 0.000 1.147 73 A CA -0.520 51.570 52.037 0.089 0.000 0.820 73 A CB 0.691 19.722 19.000 0.051 0.000 1.218 73 A HN 0.749 nan 8.150 nan 0.000 0.482 74 L N 1.579 122.871 121.223 0.114 0.000 2.341 74 L HA 0.509 4.849 4.340 0.001 0.000 0.278 74 L C -0.383 176.557 176.870 0.117 0.000 1.005 74 L CA -0.233 54.686 54.840 0.131 0.000 0.818 74 L CB 1.872 43.994 42.059 0.105 0.000 1.259 74 L HN 0.422 nan 8.230 nan 0.000 0.418 75 V N 4.351 124.350 119.914 0.142 0.000 2.427 75 V HA 0.791 4.911 4.120 0.001 0.000 0.286 75 V C 0.002 176.152 176.094 0.094 0.000 1.034 75 V CA -0.504 61.859 62.300 0.106 0.000 0.893 75 V CB 1.704 33.597 31.823 0.117 0.000 0.982 75 V HN 0.607 nan 8.190 nan 0.000 0.452 76 V N 2.765 122.724 119.914 0.076 0.000 3.103 76 V HA 0.617 4.737 4.120 0.001 0.000 0.311 76 V C 0.229 176.358 176.094 0.058 0.000 1.322 76 V CA -0.751 61.587 62.300 0.063 0.000 1.063 76 V CB 2.228 34.084 31.823 0.056 0.000 1.090 76 V HN 0.567 nan 8.190 nan 0.000 0.462 77 K N -0.073 120.357 120.400 0.050 0.000 2.348 77 K HA 0.307 4.627 4.320 0.001 0.000 0.194 77 K C 0.103 176.734 176.600 0.052 0.000 1.052 77 K CA 0.466 56.781 56.287 0.047 0.000 1.004 77 K CB 0.231 32.754 32.500 0.039 0.000 0.873 77 K HN 0.694 nan 8.250 nan 0.000 0.523 78 N N 0.503 119.236 118.700 0.055 0.000 2.540 78 N HA 0.179 4.920 4.740 0.001 0.000 0.275 78 N C -2.481 173.072 175.510 0.073 0.000 1.053 78 N CA -2.124 50.967 53.050 0.069 0.000 0.876 78 N CB 1.734 40.261 38.487 0.068 0.000 1.284 78 N HN -0.273 nan 8.380 nan 0.000 0.518 79 P HA -0.104 nan 4.420 nan 0.000 0.214 79 P C 1.110 178.411 177.300 0.001 0.000 1.162 79 P CA 0.969 64.124 63.100 0.093 0.000 0.874 79 P CB 0.039 31.849 31.700 0.184 0.000 0.784 80 Y N 0.501 120.751 120.300 -0.083 0.000 2.151 80 Y HA -0.212 4.338 4.550 0.000 0.000 0.284 80 Y C 2.324 178.165 175.900 -0.097 0.000 1.166 80 Y CA 1.384 59.398 58.100 -0.143 0.000 1.163 80 Y CB -1.114 37.333 38.460 -0.022 0.000 0.974 80 Y HN -0.237 nan 8.280 nan 0.000 0.511 81 L N -0.874 120.344 121.223 -0.009 0.000 2.046 81 L HA -0.234 4.107 4.340 0.001 0.000 0.208 81 L C 2.240 179.014 176.870 -0.161 0.000 1.077 81 L CA 2.210 56.992 54.840 -0.096 0.000 0.747 81 L CB -0.639 41.425 42.059 0.009 0.000 0.896 81 L HN 0.246 nan 8.230 nan 0.000 0.432 82 T N -1.181 113.315 114.554 -0.097 0.000 2.788 82 T HA -0.250 4.100 4.350 0.001 0.000 0.268 82 T C 1.534 176.165 174.700 -0.115 0.000 1.044 82 T CA 1.592 63.647 62.100 -0.074 0.000 1.139 82 T CB -0.461 68.401 68.868 -0.011 0.000 0.867 82 T HN 0.516 nan 8.240 nan 0.000 0.454 83 Y N 2.725 122.804 120.300 -0.368 0.000 2.070 83 Y HA -0.091 4.459 4.550 0.000 0.000 0.280 83 Y C 2.536 178.210 175.900 -0.377 0.000 1.148 83 Y CA 0.880 58.703 58.100 -0.462 0.000 1.125 83 Y CB -1.227 36.649 38.460 -0.973 0.000 0.975 83 Y HN 0.158 nan 8.280 nan 0.000 0.492 84 A N 0.803 123.126 122.820 -0.829 0.000 1.997 84 A HA -0.243 4.077 4.320 0.001 0.000 0.221 84 A C 2.352 179.659 177.584 -0.461 0.000 1.172 84 A CA 2.191 53.720 52.037 -0.846 0.000 0.645 84 A CB -0.633 17.962 19.000 -0.675 0.000 0.813 84 A HN 0.636 nan 8.150 nan 0.000 0.454 85 R N -0.945 119.379 120.500 -0.294 0.000 2.090 85 R HA 0.065 4.406 4.340 0.001 0.000 0.219 85 R C 2.427 178.652 176.300 -0.125 0.000 1.100 85 R CA 1.093 57.090 56.100 -0.172 0.000 0.991 85 R CB -0.437 29.796 30.300 -0.112 0.000 0.893 85 R HN 0.815 nan 8.270 nan 0.000 0.443 86 M N -0.261 119.279 119.600 -0.099 0.000 2.279 86 M HA 0.037 4.517 4.480 0.001 0.000 0.264 86 M C 2.148 178.426 176.300 -0.037 0.000 1.062 86 M CA 1.971 57.251 55.300 -0.033 0.000 1.099 86 M CB -0.369 32.245 32.600 0.022 0.000 1.394 86 M HN 0.033 nan 8.290 nan 0.000 0.426 87 A N 1.028 123.785 122.820 -0.105 0.000 1.898 87 A HA -0.165 4.156 4.320 0.001 0.000 0.216 87 A C 2.107 179.641 177.584 -0.082 0.000 1.181 87 A CA 1.764 53.742 52.037 -0.099 0.000 0.620 87 A CB -0.743 18.094 19.000 -0.272 0.000 0.819 87 A HN 0.747 nan 8.150 nan 0.000 0.442 88 Q N -0.541 119.193 119.800 -0.110 0.000 2.119 88 Q HA -0.073 4.267 4.340 0.001 0.000 0.201 88 Q C 1.993 177.970 176.000 -0.039 0.000 0.972 88 Q CA 1.416 57.176 55.803 -0.072 0.000 0.847 88 Q CB -0.326 28.363 28.738 -0.082 0.000 0.903 88 Q HN 0.737 nan 8.270 nan 0.000 0.433 89 I N 0.396 120.945 120.570 -0.036 0.000 2.286 89 I HA -0.238 3.932 4.170 0.001 0.000 0.248 89 I C 1.394 177.510 176.117 -0.000 0.000 1.115 89 I CA 1.120 62.410 61.300 -0.016 0.000 1.392 89 I CB 0.054 38.047 38.000 -0.012 0.000 1.065 89 I HN 0.149 nan 8.210 nan 0.000 0.418 90 L N 0.098 121.324 121.223 0.005 0.000 2.928 90 L HA 0.189 4.529 4.340 0.001 0.000 0.246 90 L C -0.002 176.882 176.870 0.023 0.000 1.239 90 L CA -0.388 54.466 54.840 0.023 0.000 1.035 90 L CB -0.379 41.705 42.059 0.042 0.000 1.360 90 L HN 0.034 nan 8.230 nan 0.000 0.529 91 D N 0.373 120.780 120.400 0.012 0.000 2.458 91 D HA -0.017 4.624 4.640 0.001 0.000 0.243 91 D C 1.427 177.745 176.300 0.030 0.000 1.146 91 D CA 0.485 54.495 54.000 0.017 0.000 0.877 91 D CB 1.205 42.012 40.800 0.010 0.000 1.176 91 D HN 0.221 nan 8.370 nan 0.000 0.461 92 T N -0.821 113.755 114.554 0.037 0.000 3.015 92 T HA 0.049 4.400 4.350 0.001 0.000 0.250 92 T C 0.852 175.587 174.700 0.058 0.000 1.057 92 T CA -0.229 61.897 62.100 0.043 0.000 1.066 92 T CB -0.348 68.543 68.868 0.039 0.000 0.959 92 T HN 0.316 nan 8.240 nan 0.000 0.488 93 T N 5.479 120.076 114.554 0.072 0.000 2.849 93 T HA 0.191 4.541 4.350 0.001 0.000 0.289 93 T C -2.000 172.782 174.700 0.136 0.000 1.010 93 T CA -0.592 61.580 62.100 0.120 0.000 1.161 93 T CB 0.367 69.328 68.868 0.156 0.000 0.989 93 T HN 0.390 nan 8.240 nan 0.000 0.523 94 P HA 0.180 nan 4.420 nan 0.000 0.275 94 P C -0.539 176.845 177.300 0.140 0.000 1.266 94 P CA -0.666 62.520 63.100 0.144 0.000 0.793 94 P CB 0.638 32.433 31.700 0.158 0.000 1.074 95 Q N 0.241 120.059 119.800 0.029 0.000 2.235 95 Q HA 0.227 4.567 4.340 0.001 0.000 0.250 95 Q C -1.631 174.274 176.000 -0.159 0.000 0.909 95 Q CA -1.892 53.841 55.803 -0.117 0.000 0.910 95 Q CB -0.030 28.646 28.738 -0.103 0.000 1.223 95 Q HN 0.287 nan 8.270 nan 0.000 0.432 96 P HA -0.137 nan 4.420 nan 0.000 0.218 96 P C -0.545 176.686 177.300 -0.114 0.000 1.146 96 P CA 1.589 64.464 63.100 -0.376 0.000 0.820 96 P CB 0.406 31.700 31.700 -0.678 0.000 0.778 97 A N -2.012 120.734 122.820 -0.123 0.000 2.586 97 A HA 0.629 4.949 4.320 0.001 0.000 0.290 97 A C -1.738 175.812 177.584 -0.057 0.000 1.086 97 A CA -0.627 51.374 52.037 -0.060 0.000 0.665 97 A CB 1.079 20.045 19.000 -0.058 0.000 1.279 97 A HN -0.076 nan 8.150 nan 0.000 0.423 98 Q N 1.245 121.025 119.800 -0.033 0.000 2.271 98 Q HA 0.567 4.907 4.340 0.001 0.000 0.268 98 Q C -0.840 175.146 176.000 -0.023 0.000 1.021 98 Q CA -0.970 54.816 55.803 -0.030 0.000 0.802 98 Q CB 2.193 30.921 28.738 -0.018 0.000 1.282 98 Q HN 0.793 nan 8.270 nan 0.000 0.431 99 N N 0.322 119.006 118.700 -0.026 0.000 6.874 99 N HA -0.152 4.588 4.740 0.001 0.000 0.421 99 N C -1.026 174.471 175.510 -0.022 0.000 0.945 99 N CA 0.511 53.548 53.050 -0.021 0.000 1.414 99 N CB -0.413 38.065 38.487 -0.014 0.000 0.811 99 N HN 0.526 nan 8.380 nan 0.000 0.316 100 I N 0.861 121.420 120.570 -0.018 0.000 2.304 100 I HA 0.388 4.558 4.170 0.001 0.000 0.291 100 I C 1.136 177.246 176.117 -0.011 0.000 1.018 100 I CA -0.645 60.645 61.300 -0.016 0.000 1.260 100 I CB -0.004 37.986 38.000 -0.016 0.000 1.390 100 I HN 0.633 nan 8.210 nan 0.000 0.475 101 A N 9.015 131.831 122.820 -0.008 0.000 2.477 101 A HA 0.358 4.679 4.320 0.001 0.000 0.246 101 A C -1.265 176.319 177.584 -0.001 0.000 1.078 101 A CA -0.797 51.239 52.037 -0.002 0.000 0.770 101 A CB -0.231 18.770 19.000 0.002 0.000 1.011 101 A HN 0.580 nan 8.150 nan 0.000 0.494 102 P HA -0.157 nan 4.420 nan 0.000 0.219 102 P C 1.356 178.658 177.300 0.003 0.000 1.146 102 P CA 1.932 65.033 63.100 0.001 0.000 0.808 102 P CB 0.164 31.866 31.700 0.002 0.000 0.779 103 S N -2.162 113.541 115.700 0.006 0.000 2.575 103 S HA 0.337 4.808 4.470 0.001 0.000 0.215 103 S C 1.004 175.610 174.600 0.010 0.000 0.966 103 S CA -0.253 57.952 58.200 0.009 0.000 0.911 103 S CB -0.612 62.595 63.200 0.011 0.000 0.780 103 S HN 0.090 nan 8.310 nan 0.000 0.514 104 A N 1.598 124.423 122.820 0.007 0.000 2.440 104 A HA 0.576 4.896 4.320 0.001 0.000 0.251 104 A C -0.058 177.530 177.584 0.005 0.000 1.089 104 A CA -0.410 51.631 52.037 0.007 0.000 0.779 104 A CB 0.324 19.323 19.000 -0.001 0.000 1.022 104 A HN 0.416 nan 8.150 nan 0.000 0.492 105 V N 4.505 124.425 119.914 0.010 0.000 2.318 105 V HA 0.323 4.444 4.120 0.001 0.000 0.271 105 V C -0.215 175.878 176.094 -0.002 0.000 1.030 105 V CA 0.135 62.441 62.300 0.010 0.000 0.844 105 V CB 0.166 32.003 31.823 0.024 0.000 1.015 105 V HN 0.657 nan 8.190 nan 0.000 0.460 106 I N 3.802 124.367 120.570 -0.009 0.000 2.410 106 I HA 0.315 4.485 4.170 0.001 0.000 0.286 106 I C 0.129 176.236 176.117 -0.018 0.000 1.009 106 I CA -0.433 60.855 61.300 -0.020 0.000 1.111 106 I CB 1.675 39.661 38.000 -0.022 0.000 1.262 106 I HN 0.539 nan 8.210 nan 0.000 0.443 107 D N 5.279 125.665 120.400 -0.023 0.000 2.458 107 D HA 0.020 4.660 4.640 0.001 0.000 0.243 107 D C 1.153 177.442 176.300 -0.017 0.000 1.146 107 D CA 0.198 54.188 54.000 -0.017 0.000 0.877 107 D CB 1.644 42.431 40.800 -0.021 0.000 1.176 107 D HN 0.739 nan 8.370 nan 0.000 0.461 108 A N 3.481 126.294 122.820 -0.012 0.000 2.139 108 A HA -0.164 4.157 4.320 0.001 0.000 0.221 108 A C 2.015 179.591 177.584 -0.013 0.000 1.159 108 A CA 1.540 53.570 52.037 -0.012 0.000 0.662 108 A CB -0.180 18.815 19.000 -0.008 0.000 0.796 108 A HN 0.678 nan 8.150 nan 0.000 0.463 109 T N -0.097 114.449 114.554 -0.015 0.000 3.035 109 T HA 0.353 4.704 4.350 0.001 0.000 0.259 109 T C 1.101 175.789 174.700 -0.019 0.000 1.078 109 T CA 0.508 62.599 62.100 -0.015 0.000 1.132 109 T CB -0.284 68.576 68.868 -0.014 0.000 0.900 109 T HN 0.602 nan 8.240 nan 0.000 0.480 110 A N 1.962 124.768 122.820 -0.025 0.000 2.498 110 A HA 0.314 4.635 4.320 0.001 0.000 0.239 110 A C 0.027 177.595 177.584 -0.026 0.000 1.068 110 A CA 0.151 52.170 52.037 -0.030 0.000 0.766 110 A CB 0.097 19.073 19.000 -0.040 0.000 1.003 110 A HN 0.375 nan 8.150 nan 0.000 0.497 111 K N 2.036 122.420 120.400 -0.026 0.000 2.293 111 K HA 0.538 4.858 4.320 0.001 0.000 0.267 111 K C -1.087 175.497 176.600 -0.027 0.000 1.010 111 K CA 0.019 56.292 56.287 -0.023 0.000 0.875 111 K CB 1.417 33.905 32.500 -0.020 0.000 1.106 111 K HN 0.600 nan 8.250 nan 0.000 0.450 112 L N 2.259 123.467 121.223 -0.026 0.000 2.309 112 L HA 0.462 4.802 4.340 0.001 0.000 0.282 112 L C 0.983 177.839 176.870 -0.025 0.000 1.036 112 L CA -0.807 54.017 54.840 -0.028 0.000 0.806 112 L CB 1.509 43.551 42.059 -0.028 0.000 1.220 112 L HN 0.752 nan 8.230 nan 0.000 0.429 113 G N 1.756 110.540 108.800 -0.026 0.000 2.489 113 G HA2 0.109 4.069 3.960 0.001 0.000 0.271 113 G HA3 0.109 4.069 3.960 0.001 0.000 0.271 113 G C -0.106 174.779 174.900 -0.024 0.000 1.427 113 G CA -0.635 44.450 45.100 -0.024 0.000 1.057 113 G HN 0.607 nan 8.290 nan 0.000 0.532 114 N N 0.516 119.203 118.700 -0.023 0.000 2.514 114 N HA 0.102 4.842 4.740 0.001 0.000 0.277 114 N C 0.448 175.943 175.510 -0.026 0.000 1.126 114 N CA -0.039 52.997 53.050 -0.022 0.000 0.978 114 N CB 0.872 39.347 38.487 -0.019 0.000 1.106 114 N HN 0.634 nan 8.380 nan 0.000 0.461 115 N N -0.406 118.279 118.700 -0.025 0.000 2.714 115 N HA -0.196 4.545 4.740 0.001 0.000 0.253 115 N C -0.918 174.571 175.510 -0.036 0.000 1.024 115 N CA 0.536 53.569 53.050 -0.029 0.000 0.726 115 N CB -1.076 37.394 38.487 -0.028 0.000 0.908 115 N HN 0.354 nan 8.380 nan 0.000 0.542 116 V N -0.985 118.907 119.914 -0.036 0.000 2.686 116 V HA 0.864 4.984 4.120 0.001 0.000 0.295 116 V C 0.514 176.582 176.094 -0.044 0.000 1.057 116 V CA 0.057 62.331 62.300 -0.044 0.000 1.012 116 V CB 1.745 33.542 31.823 -0.043 0.000 1.006 116 V HN 0.556 nan 8.190 nan 0.000 0.477 117 S N 5.111 120.778 115.700 -0.054 0.000 2.536 117 S HA 0.840 5.311 4.470 0.001 0.000 0.298 117 S C -0.747 173.819 174.600 -0.056 0.000 1.083 117 S CA -0.796 57.374 58.200 -0.051 0.000 0.995 117 S CB 1.586 64.753 63.200 -0.055 0.000 1.058 117 S HN 0.838 nan 8.310 nan 0.000 0.488 118 I N 1.776 122.321 120.570 -0.043 0.000 2.534 118 I HA 0.490 4.660 4.170 0.001 0.000 0.288 118 I C 0.825 176.927 176.117 -0.025 0.000 1.077 118 I CA -0.858 60.419 61.300 -0.038 0.000 1.051 118 I CB 1.981 39.962 38.000 -0.033 0.000 1.234 118 I HN 0.914 nan 8.210 nan 0.000 0.425 119 G N 3.585 112.373 108.800 -0.019 0.000 2.653 119 G HA2 0.527 4.488 3.960 0.001 0.000 0.265 119 G HA3 0.527 4.488 3.960 0.001 0.000 0.265 119 G C 0.057 174.962 174.900 0.009 0.000 1.237 119 G CA -0.358 44.741 45.100 -0.001 0.000 0.946 119 G HN 0.773 nan 8.290 nan 0.000 0.522 120 A N -0.322 122.509 122.820 0.018 0.000 2.462 120 A HA 0.383 4.703 4.320 0.001 0.000 0.243 120 A C 1.071 178.671 177.584 0.026 0.000 1.076 120 A CA 0.222 52.271 52.037 0.020 0.000 0.773 120 A CB -0.092 18.922 19.000 0.023 0.000 1.010 120 A HN 0.971 nan 8.150 nan 0.000 0.493 121 N N -1.427 117.288 118.700 0.025 0.000 2.681 121 N HA -0.213 4.527 4.740 0.001 0.000 0.250 121 N C 0.304 175.839 175.510 0.042 0.000 1.133 121 N CA 1.253 54.322 53.050 0.031 0.000 0.732 121 N CB -1.798 36.708 38.487 0.032 0.000 1.107 121 N HN 1.154 nan 8.380 nan 0.000 0.559 122 A N -0.192 122.648 122.820 0.033 0.000 2.366 122 A HA 0.556 4.876 4.320 0.001 0.000 0.249 122 A C 0.458 178.065 177.584 0.038 0.000 1.084 122 A CA -0.061 51.998 52.037 0.036 0.000 0.794 122 A CB 0.992 19.999 19.000 0.012 0.000 1.034 122 A HN 0.072 nan 8.150 nan 0.000 0.491 123 V N 3.333 123.275 119.914 0.047 0.000 2.482 123 V HA 0.297 4.417 4.120 0.001 0.000 0.295 123 V C -0.849 175.186 176.094 -0.098 0.000 1.026 123 V CA -0.360 61.966 62.300 0.043 0.000 0.856 123 V CB 1.330 33.273 31.823 0.200 0.000 1.001 123 V HN 0.671 nan 8.190 nan 0.000 0.424 124 I N 3.843 124.352 120.570 -0.102 0.000 2.362 124 I HA 0.505 4.676 4.170 0.001 0.000 0.289 124 I C 0.337 176.368 176.117 -0.144 0.000 0.994 124 I CA -0.288 60.915 61.300 -0.163 0.000 1.158 124 I CB 1.656 39.595 38.000 -0.101 0.000 1.315 124 I HN 0.675 nan 8.210 nan 0.000 0.451 125 E N 3.442 123.515 120.200 -0.212 0.000 2.330 125 E HA 0.350 4.700 4.350 0.001 0.000 0.256 125 E C 0.071 176.626 176.600 -0.075 0.000 1.146 125 E CA -0.514 55.816 56.400 -0.117 0.000 0.945 125 E CB 1.158 30.793 29.700 -0.108 0.000 1.182 125 E HN 0.683 nan 8.360 nan 0.000 0.480 126 S N -0.403 115.274 115.700 -0.039 0.000 2.579 126 S HA 0.338 4.808 4.470 0.001 0.000 0.275 126 S C 1.040 175.624 174.600 -0.027 0.000 1.345 126 S CA -0.046 58.138 58.200 -0.027 0.000 1.031 126 S CB 0.914 64.107 63.200 -0.013 0.000 0.892 126 S HN 0.981 nan 8.310 nan 0.000 0.529 127 G N 0.309 109.095 108.800 -0.023 0.000 2.179 127 G HA2 -0.238 3.722 3.960 0.001 0.000 0.260 127 G HA3 -0.238 3.722 3.960 0.001 0.000 0.260 127 G C 0.065 174.951 174.900 -0.023 0.000 0.977 127 G CA 0.045 45.135 45.100 -0.017 0.000 0.641 127 G HN 1.131 nan 8.290 nan 0.000 0.533 128 V N 0.543 120.434 119.914 -0.038 0.000 2.583 128 V HA 0.491 4.612 4.120 0.001 0.000 0.287 128 V C 0.457 176.527 176.094 -0.040 0.000 1.051 128 V CA 0.053 62.325 62.300 -0.048 0.000 1.010 128 V CB 1.604 33.380 31.823 -0.079 0.000 0.988 128 V HN 0.386 nan 8.190 nan 0.000 0.478 129 E N 4.292 124.471 120.200 -0.036 0.000 2.165 129 E HA 0.560 4.911 4.350 0.001 0.000 0.266 129 E C -1.289 175.290 176.600 -0.036 0.000 0.889 129 E CA -0.378 56.003 56.400 -0.031 0.000 0.756 129 E CB 1.652 31.338 29.700 -0.023 0.000 1.131 129 E HN 0.525 nan 8.360 nan 0.000 0.411 130 L N 2.647 123.847 121.223 -0.038 0.000 2.313 130 L HA 0.551 4.891 4.340 0.001 0.000 0.283 130 L C 0.812 177.661 176.870 -0.035 0.000 1.013 130 L CA -0.948 53.868 54.840 -0.040 0.000 0.816 130 L CB 1.556 43.587 42.059 -0.046 0.000 1.236 130 L HN 0.577 nan 8.230 nan 0.000 0.419 131 G N 1.156 109.935 108.800 -0.034 0.000 2.651 131 G HA2 0.153 4.113 3.960 0.001 0.000 0.260 131 G HA3 0.153 4.113 3.960 0.001 0.000 0.260 131 G C -0.452 174.428 174.900 -0.033 0.000 1.216 131 G CA -0.580 44.502 45.100 -0.031 0.000 0.913 131 G HN 0.572 nan 8.290 nan 0.000 0.535 132 D N 0.550 120.933 120.400 -0.029 0.000 2.525 132 D HA 0.023 4.663 4.640 0.001 0.000 0.235 132 D C 0.868 177.147 176.300 -0.035 0.000 1.137 132 D CA 0.574 54.556 54.000 -0.030 0.000 0.868 132 D CB 0.413 41.198 40.800 -0.025 0.000 1.180 132 D HN 0.445 nan 8.370 nan 0.000 0.465 133 N N -0.759 117.918 118.700 -0.039 0.000 2.936 133 N HA -0.176 4.564 4.740 0.001 0.000 0.236 133 N C -0.358 175.116 175.510 -0.059 0.000 0.930 133 N CA 0.338 53.360 53.050 -0.046 0.000 0.966 133 N CB -1.157 37.305 38.487 -0.042 0.000 1.090 133 N HN 0.209 nan 8.380 nan 0.000 0.592 134 V N 2.001 121.881 119.914 -0.057 0.000 2.637 134 V HA 0.222 4.342 4.120 0.001 0.000 0.296 134 V C 0.945 176.989 176.094 -0.082 0.000 1.046 134 V CA 0.299 62.559 62.300 -0.068 0.000 1.066 134 V CB 1.082 32.871 31.823 -0.058 0.000 0.968 134 V HN 0.087 nan 8.190 nan 0.000 0.483 135 I N 5.789 126.293 120.570 -0.109 0.000 2.410 135 I HA 0.411 4.581 4.170 0.001 0.000 0.286 135 I C -0.794 175.241 176.117 -0.137 0.000 1.009 135 I CA -0.446 60.774 61.300 -0.133 0.000 1.111 135 I CB 1.720 39.606 38.000 -0.190 0.000 1.262 135 I HN 0.329 nan 8.210 nan 0.000 0.443 136 I N 5.394 125.903 120.570 -0.103 0.000 2.339 136 I HA 0.385 4.556 4.170 0.001 0.000 0.290 136 I C 0.889 176.964 176.117 -0.070 0.000 0.994 136 I CA -0.143 61.110 61.300 -0.079 0.000 1.191 136 I CB 1.157 39.122 38.000 -0.057 0.000 1.343 136 I HN 0.567 nan 8.210 nan 0.000 0.458 137 G N 4.242 113.008 108.800 -0.056 0.000 2.588 137 G HA2 0.500 4.460 3.960 0.001 0.000 0.278 137 G HA3 0.500 4.460 3.960 0.001 0.000 0.278 137 G C -0.035 174.885 174.900 0.033 0.000 1.307 137 G CA -0.447 44.645 45.100 -0.013 0.000 1.016 137 G HN 0.761 nan 8.290 nan 0.000 0.503 138 A N -1.493 121.366 122.820 0.065 0.000 2.511 138 A HA 0.516 4.836 4.320 0.001 0.000 0.242 138 A C 1.608 179.235 177.584 0.070 0.000 1.069 138 A CA 1.103 53.177 52.037 0.063 0.000 0.763 138 A CB -0.367 18.675 19.000 0.070 0.000 1.001 138 A HN 2.553 nan 8.150 nan 0.000 0.498 139 G N 0.615 109.451 108.800 0.060 0.000 2.168 139 G HA2 -0.275 3.685 3.960 0.001 0.000 0.263 139 G HA3 -0.275 3.685 3.960 0.001 0.000 0.263 139 G C 0.522 175.473 174.900 0.085 0.000 0.977 139 G CA 0.347 45.486 45.100 0.066 0.000 0.659 139 G HN 1.046 nan 8.290 nan 0.000 0.533 140 C N -0.538 118.811 119.300 0.081 0.000 2.700 140 C HA 0.580 5.040 4.460 0.001 0.000 0.397 140 C C 0.517 175.593 174.990 0.143 0.000 1.301 140 C CA 0.067 59.142 59.018 0.095 0.000 2.219 140 C CB 0.085 27.857 27.740 0.053 0.000 2.699 140 C HN 0.480 nan 8.230 nan 0.000 0.669 141 F N 1.938 121.883 119.950 -0.008 0.000 2.507 141 F HA 0.600 5.128 4.527 0.001 0.000 0.328 141 F C -0.677 175.109 175.800 -0.023 0.000 1.136 141 F CA -0.472 57.512 58.000 -0.026 0.000 0.930 141 F CB 0.968 39.935 39.000 -0.055 0.000 1.166 141 F HN 0.289 nan 8.300 nan 0.000 0.436 142 V N 6.469 125.941 119.914 -0.737 0.000 2.350 142 V HA 0.539 4.659 4.120 0.001 0.000 0.285 142 V C 0.630 176.245 176.094 -0.798 0.000 1.014 142 V CA -0.592 61.371 62.300 -0.561 0.000 0.831 142 V CB 0.931 32.594 31.823 -0.266 0.000 1.000 142 V HN 0.958 nan 8.190 nan 0.000 0.433 143 G N 3.542 111.985 108.800 -0.595 0.000 2.651 143 G HA2 0.284 4.245 3.960 0.001 0.000 0.260 143 G HA3 0.284 4.245 3.960 0.001 0.000 0.260 143 G C -0.096 174.750 174.900 -0.090 0.000 1.216 143 G CA -0.664 44.250 45.100 -0.310 0.000 0.913 143 G HN 0.684 nan 8.290 nan 0.000 0.535 144 K N 0.966 121.386 120.400 0.033 0.000 2.511 144 K HA -0.023 4.297 4.320 0.001 0.000 0.280 144 K C 0.160 176.797 176.600 0.060 0.000 1.008 144 K CA 0.446 56.753 56.287 0.033 0.000 1.050 144 K CB 0.146 32.671 32.500 0.042 0.000 0.889 144 K HN 0.524 nan 8.250 nan 0.000 0.484 145 N N 0.376 119.086 118.700 0.017 0.000 2.829 145 N HA -0.157 4.583 4.740 0.001 0.000 0.250 145 N C -1.189 174.331 175.510 0.015 0.000 1.090 145 N CA 0.883 53.946 53.050 0.021 0.000 0.781 145 N CB -1.183 37.330 38.487 0.043 0.000 1.124 145 N HN 0.393 nan 8.380 nan 0.000 0.559 146 S N 0.423 116.121 115.700 -0.004 0.000 2.554 146 S HA 0.439 4.910 4.470 0.001 0.000 0.278 146 S C 0.405 174.991 174.600 -0.023 0.000 1.242 146 S CA -0.492 57.701 58.200 -0.011 0.000 1.051 146 S CB 1.784 64.971 63.200 -0.023 0.000 0.986 146 S HN 0.079 nan 8.310 nan 0.000 0.502 147 K N 2.432 122.821 120.400 -0.018 0.000 2.358 147 K HA 0.541 4.862 4.320 0.001 0.000 0.260 147 K C -1.094 175.492 176.600 -0.023 0.000 0.956 147 K CA -0.227 56.048 56.287 -0.021 0.000 0.834 147 K CB 1.481 33.972 32.500 -0.015 0.000 1.102 147 K HN 0.475 nan 8.250 nan 0.000 0.431 148 I N 2.141 122.694 120.570 -0.029 0.000 2.389 148 I HA 0.275 4.445 4.170 0.001 0.000 0.288 148 I C 0.600 176.699 176.117 -0.030 0.000 0.999 148 I CA -0.705 60.577 61.300 -0.030 0.000 1.129 148 I CB 1.913 39.891 38.000 -0.037 0.000 1.288 148 I HN 0.673 nan 8.210 nan 0.000 0.444 149 G N 4.044 112.828 108.800 -0.027 0.000 2.572 149 G HA2 0.534 4.494 3.960 0.001 0.000 0.261 149 G HA3 0.534 4.494 3.960 0.001 0.000 0.261 149 G C 0.117 174.999 174.900 -0.030 0.000 1.197 149 G CA -0.490 44.595 45.100 -0.026 0.000 0.870 149 G HN 0.811 nan 8.290 nan 0.000 0.548 150 A N -0.563 122.241 122.820 -0.028 0.000 2.587 150 A HA 0.463 4.784 4.320 0.001 0.000 0.235 150 A C 1.781 179.345 177.584 -0.034 0.000 1.044 150 A CA 1.474 53.493 52.037 -0.031 0.000 0.754 150 A CB -0.506 18.478 19.000 -0.026 0.000 0.968 150 A HN 2.654 nan 8.150 nan 0.000 0.509 151 G N 1.630 110.406 108.800 -0.041 0.000 2.184 151 G HA2 -0.234 3.726 3.960 0.001 0.000 0.264 151 G HA3 -0.234 3.726 3.960 0.001 0.000 0.264 151 G C 0.572 175.439 174.900 -0.055 0.000 0.975 151 G CA 0.578 45.650 45.100 -0.046 0.000 0.642 151 G HN 1.264 nan 8.290 nan 0.000 0.536 152 S N 0.717 116.385 115.700 -0.053 0.000 2.548 152 S HA 0.608 5.078 4.470 0.001 0.000 0.277 152 S C 0.552 175.101 174.600 -0.085 0.000 1.315 152 S CA -0.222 57.944 58.200 -0.057 0.000 1.050 152 S CB 0.765 63.940 63.200 -0.042 0.000 0.918 152 S HN 0.492 nan 8.310 nan 0.000 0.497 153 R N 2.391 122.829 120.500 -0.103 0.000 2.480 153 R HA 0.509 4.849 4.340 0.001 0.000 0.306 153 R C -1.135 175.074 176.300 -0.152 0.000 0.958 153 R CA -0.571 55.424 56.100 -0.176 0.000 0.861 153 R CB 1.197 31.338 30.300 -0.266 0.000 1.171 153 R HN 0.470 nan 8.270 nan 0.000 0.445 154 L N 2.313 123.446 121.223 -0.150 0.000 2.307 154 L HA 0.461 4.801 4.340 0.001 0.000 0.284 154 L C -0.197 176.608 176.870 -0.108 0.000 1.023 154 L CA -0.802 53.999 54.840 -0.064 0.000 0.810 154 L CB 1.044 43.096 42.059 -0.012 0.000 1.231 154 L HN 0.466 nan 8.230 nan 0.000 0.423 155 W N 1.068 122.374 121.300 0.009 0.000 1.916 155 W HA 0.498 5.157 4.660 -0.001 0.000 0.403 155 W C 0.612 177.140 176.519 0.014 0.000 1.711 155 W CA -0.177 57.173 57.345 0.009 0.000 1.879 155 W CB 0.648 30.114 29.460 0.009 0.000 1.359 155 W HN 0.497 nan 8.180 nan 0.000 0.718 156 A N 2.140 125.215 122.820 0.425 0.000 2.531 156 A HA 0.058 4.378 4.320 0.001 0.000 0.236 156 A C 0.382 178.063 177.584 0.162 0.000 1.062 156 A CA 0.297 52.469 52.037 0.226 0.000 0.760 156 A CB -0.270 18.848 19.000 0.197 0.000 0.995 156 A HN 0.815 nan 8.150 nan 0.000 0.501 157 N N -0.688 118.082 118.700 0.118 0.000 2.780 157 N HA -0.136 4.604 4.740 0.001 0.000 0.248 157 N C -0.415 175.156 175.510 0.102 0.000 1.102 157 N CA 1.094 54.202 53.050 0.096 0.000 0.697 157 N CB -1.824 36.709 38.487 0.076 0.000 1.028 157 N HN 0.464 nan 8.380 nan 0.000 0.554 158 V N 0.217 120.199 119.914 0.113 0.000 2.607 158 V HA 0.473 4.593 4.120 0.001 0.000 0.289 158 V C 1.023 177.194 176.094 0.128 0.000 1.053 158 V CA -0.085 62.283 62.300 0.113 0.000 0.996 158 V CB 1.933 33.820 31.823 0.107 0.000 0.995 158 V HN 0.272 nan 8.190 nan 0.000 0.476 159 T N 5.753 120.392 114.554 0.142 0.000 2.815 159 T HA 0.553 4.904 4.350 0.001 0.000 0.289 159 T C -0.815 174.015 174.700 0.217 0.000 1.000 159 T CA -0.475 61.739 62.100 0.191 0.000 0.958 159 T CB 0.064 69.016 68.868 0.139 0.000 0.944 159 T HN 0.351 nan 8.240 nan 0.000 0.442 160 I N 6.119 126.813 120.570 0.207 0.000 2.339 160 I HA 0.339 4.509 4.170 0.001 0.000 0.290 160 I C 0.212 176.470 176.117 0.235 0.000 0.994 160 I CA -0.811 60.600 61.300 0.185 0.000 1.191 160 I CB 0.863 38.899 38.000 0.060 0.000 1.343 160 I HN 0.670 nan 8.210 nan 0.000 0.458 161 Y N 4.761 125.132 120.300 0.119 0.000 2.219 161 Y HA 0.078 4.629 4.550 0.002 0.000 0.375 161 Y C 1.591 177.526 175.900 0.058 0.000 1.333 161 Y CA -0.287 57.900 58.100 0.146 0.000 1.799 161 Y CB 0.348 38.786 38.460 -0.036 0.000 1.611 161 Y HN 0.500 nan 8.280 nan 0.000 0.635 162 H N 0.167 119.408 119.070 0.286 0.000 2.615 162 H HA 0.094 4.650 4.556 0.000 0.000 0.363 162 H C -0.152 175.240 175.328 0.107 0.000 1.148 162 H CA 0.030 56.161 56.048 0.140 0.000 1.401 162 H CB 0.813 30.654 29.762 0.132 0.000 1.461 162 H HN 0.705 nan 8.280 nan 0.000 0.588 163 E N 0.151 120.420 120.200 0.116 0.000 2.586 163 E HA -0.161 4.189 4.350 0.001 0.000 0.259 163 E C -0.375 176.224 176.600 -0.001 0.000 1.107 163 E CA 0.544 56.975 56.400 0.052 0.000 0.754 163 E CB -1.151 28.597 29.700 0.079 0.000 1.335 163 E HN 0.456 nan 8.360 nan 0.000 0.411 164 I N 0.760 121.330 120.570 -0.001 0.000 2.437 164 I HA 0.242 4.413 4.170 0.001 0.000 0.298 164 I C 0.844 176.959 176.117 -0.004 0.000 0.984 164 I CA -0.274 61.022 61.300 -0.008 0.000 1.214 164 I CB 1.451 39.456 38.000 0.009 0.000 1.365 164 I HN -0.056 nan 8.210 nan 0.000 0.469 165 Q N 5.671 125.467 119.800 -0.007 0.000 2.330 165 Q HA 0.662 5.002 4.340 0.001 0.000 0.269 165 Q C -1.109 174.886 176.000 -0.009 0.000 1.022 165 Q CA -0.535 55.263 55.803 -0.008 0.000 0.796 165 Q CB 3.082 31.815 28.738 -0.007 0.000 1.271 165 Q HN 0.479 nan 8.270 nan 0.000 0.450 166 I N 1.379 121.943 120.570 -0.011 0.000 2.433 166 I HA 0.389 4.559 4.170 0.001 0.000 0.292 166 I C 0.797 176.905 176.117 -0.015 0.000 1.001 166 I CA -0.655 60.638 61.300 -0.011 0.000 1.119 166 I CB 1.787 39.781 38.000 -0.011 0.000 1.289 166 I HN 0.733 nan 8.210 nan 0.000 0.438 167 G N 4.717 113.508 108.800 -0.015 0.000 2.441 167 G HA2 0.189 4.149 3.960 0.001 0.000 0.258 167 G HA3 0.189 4.149 3.960 0.001 0.000 0.258 167 G C -0.285 174.604 174.900 -0.019 0.000 1.487 167 G CA -0.246 44.844 45.100 -0.016 0.000 1.058 167 G HN 0.615 nan 8.290 nan 0.000 0.552 168 Q N -0.258 119.530 119.800 -0.019 0.000 2.235 168 Q HA 0.266 4.606 4.340 0.001 0.000 0.256 168 Q C -0.324 175.663 176.000 -0.022 0.000 0.951 168 Q CA -0.747 55.043 55.803 -0.022 0.000 0.890 168 Q CB 1.254 29.980 28.738 -0.020 0.000 1.279 168 Q HN 0.519 nan 8.270 nan 0.000 0.444 169 N N -0.301 118.383 118.700 -0.026 0.000 2.725 169 N HA -0.168 4.572 4.740 0.001 0.000 0.249 169 N C -1.055 174.441 175.510 -0.022 0.000 1.103 169 N CA 0.485 53.519 53.050 -0.027 0.000 0.707 169 N CB -1.791 36.683 38.487 -0.023 0.000 1.043 169 N HN 0.500 nan 8.380 nan 0.000 0.553 170 C N 0.323 119.610 119.300 -0.021 0.000 2.520 170 C HA 0.643 5.103 4.460 0.001 0.000 0.376 170 C C 0.905 175.889 174.990 -0.009 0.000 1.268 170 C CA -0.690 58.322 59.018 -0.011 0.000 2.414 170 C CB 0.805 28.539 27.740 -0.009 0.000 2.521 170 C HN 0.411 nan 8.230 nan 0.000 0.618 171 L N 2.619 123.850 121.223 0.014 0.000 2.410 171 L HA 0.726 5.066 4.340 0.001 0.000 0.270 171 L C -0.919 175.995 176.870 0.073 0.000 0.983 171 L CA -0.075 54.789 54.840 0.039 0.000 0.822 171 L CB 0.977 43.076 42.059 0.067 0.000 1.285 171 L HN 0.614 nan 8.230 nan 0.000 0.409 172 I N 4.777 125.408 120.570 0.102 0.000 2.468 172 I HA 0.332 4.502 4.170 0.001 0.000 0.285 172 I C -0.544 175.710 176.117 0.227 0.000 1.039 172 I CA -0.795 60.581 61.300 0.127 0.000 1.074 172 I CB 1.813 39.864 38.000 0.085 0.000 1.228 172 I HN 0.532 nan 8.210 nan 0.000 0.436 173 Q N 3.189 123.109 119.800 0.200 0.000 2.382 173 Q HA 0.335 4.675 4.340 0.001 0.000 0.229 173 Q C 0.149 176.238 176.000 0.148 0.000 1.006 173 Q CA -0.340 55.579 55.803 0.194 0.000 0.916 173 Q CB 0.861 29.635 28.738 0.060 0.000 1.235 173 Q HN 0.567 nan 8.270 nan 0.000 0.512 174 S N -0.043 115.730 115.700 0.121 0.000 2.559 174 S HA 0.219 4.689 4.470 0.001 0.000 0.282 174 S C 1.169 175.809 174.600 0.066 0.000 1.336 174 S CA 0.596 58.855 58.200 0.099 0.000 1.037 174 S CB 0.010 63.240 63.200 0.051 0.000 0.853 174 S HN 0.878 nan 8.310 nan 0.000 0.523 175 G N 1.344 110.186 108.800 0.069 0.000 2.189 175 G HA2 -0.270 3.690 3.960 0.001 0.000 0.267 175 G HA3 -0.270 3.690 3.960 0.001 0.000 0.267 175 G C 0.203 175.141 174.900 0.063 0.000 0.975 175 G CA 0.478 45.612 45.100 0.056 0.000 0.644 175 G HN 0.775 nan 8.290 nan 0.000 0.537 176 T N 0.394 114.994 114.554 0.075 0.000 2.897 176 T HA 0.514 4.865 4.350 0.001 0.000 0.294 176 T C 0.216 174.974 174.700 0.097 0.000 1.004 176 T CA -0.003 62.143 62.100 0.076 0.000 1.106 176 T CB 2.053 70.965 68.868 0.073 0.000 0.949 176 T HN 0.433 nan 8.240 nan 0.000 0.520 177 V N 4.348 124.323 119.914 0.101 0.000 2.444 177 V HA 0.431 4.551 4.120 0.001 0.000 0.294 177 V C -0.369 175.805 176.094 0.133 0.000 1.022 177 V CA -0.720 61.670 62.300 0.150 0.000 0.850 177 V CB 1.801 33.722 31.823 0.163 0.000 0.992 177 V HN 0.662 nan 8.190 nan 0.000 0.426 178 V N 3.830 123.851 119.914 0.178 0.000 2.350 178 V HA 0.802 4.922 4.120 0.001 0.000 0.285 178 V C 0.842 176.998 176.094 0.103 0.000 1.014 178 V CA 0.446 62.810 62.300 0.107 0.000 0.831 178 V CB 0.923 32.796 31.823 0.085 0.000 1.000 178 V HN 1.172 nan 8.190 nan 0.000 0.433 179 G N 3.739 112.476 108.800 -0.104 0.000 2.145 179 G HA2 0.065 4.025 3.960 0.001 0.000 0.145 179 G HA3 0.065 4.025 3.960 0.001 0.000 0.145 179 G C 0.281 174.690 174.900 -0.817 0.000 1.017 179 G CA 0.010 44.935 45.100 -0.292 0.000 0.682 179 G HN 1.284 nan 8.290 nan 0.000 0.504 180 A N -0.219 122.093 122.820 -0.847 0.000 2.366 180 A HA 0.557 4.877 4.320 0.001 0.000 0.250 180 A C 0.284 177.606 177.584 -0.436 0.000 1.099 180 A CA 0.182 51.670 52.037 -0.915 0.000 0.794 180 A CB 0.310 19.075 19.000 -0.393 0.000 1.056 180 A HN 0.224 nan 8.150 nan 0.000 0.499 181 D N -0.022 120.212 120.400 -0.276 0.000 2.350 181 D HA 0.466 5.107 4.640 0.001 0.000 0.249 181 D C 0.735 176.973 176.300 -0.104 0.000 1.119 181 D CA 0.867 54.771 54.000 -0.159 0.000 0.886 181 D CB 1.253 41.986 40.800 -0.113 0.000 1.195 181 D HN 0.683 nan 8.370 nan 0.000 0.437 182 G N 0.724 109.464 108.800 -0.101 0.000 2.543 182 G HA2 0.257 4.217 3.960 0.001 0.000 0.290 182 G HA3 0.257 4.217 3.960 0.001 0.000 0.290 182 G C -0.525 174.334 174.900 -0.068 0.000 1.310 182 G CA -0.688 44.403 45.100 -0.014 0.000 1.025 182 G HN 0.394 nan 8.290 nan 0.000 0.502 183 F N 0.848 120.753 119.950 -0.075 0.000 2.571 183 F HA 0.409 4.936 4.527 0.000 0.000 0.390 183 F C 0.728 176.361 175.800 -0.279 0.000 1.043 183 F CA 0.700 58.675 58.000 -0.043 0.000 1.164 183 F CB 0.213 39.269 39.000 0.092 0.000 1.049 183 F HN 0.421 nan 8.300 nan 0.000 0.552 184 G N 5.876 114.059 108.800 -1.028 0.000 2.575 184 G HA2 0.496 4.456 3.960 0.001 0.000 0.279 184 G HA3 0.496 4.456 3.960 0.001 0.000 0.279 184 G C -2.287 171.863 174.900 -1.251 0.000 1.460 184 G CA -0.431 44.156 45.100 -0.855 0.000 1.214 184 G HN 0.530 nan 8.290 nan 0.000 0.582 185 Y N 0.616 120.707 120.300 -0.347 0.000 2.436 185 Y HA 0.660 5.210 4.550 -0.000 0.000 0.327 185 Y C 0.442 176.329 175.900 -0.022 0.000 1.138 185 Y CA -0.683 57.304 58.100 -0.189 0.000 1.042 185 Y CB 1.880 40.211 38.460 -0.215 0.000 1.302 185 Y HN 0.815 nan 8.280 nan 0.000 0.439 186 A N 1.788 124.703 122.820 0.159 0.000 2.336 186 A HA 0.696 5.017 4.320 0.001 0.000 0.291 186 A C -0.816 176.856 177.584 0.148 0.000 1.266 186 A CA -0.601 51.510 52.037 0.124 0.000 0.891 186 A CB 0.654 19.689 19.000 0.059 0.000 1.366 186 A HN 0.772 nan 8.150 nan 0.000 0.507 187 N N -0.591 118.135 118.700 0.044 0.000 2.577 187 N HA 0.344 5.084 4.740 0.001 0.000 0.275 187 N C -2.056 173.397 175.510 -0.094 0.000 1.091 187 N CA -0.246 52.758 53.050 -0.077 0.000 0.843 187 N CB 1.214 39.595 38.487 -0.177 0.000 1.295 187 N HN 0.558 nan 8.380 nan 0.000 0.530 188 D N 2.496 122.843 120.400 -0.088 0.000 2.500 188 D HA 0.262 4.902 4.640 0.001 0.000 0.219 188 D C -0.479 175.760 176.300 -0.101 0.000 1.137 188 D CA -0.064 53.894 54.000 -0.071 0.000 0.946 188 D CB 0.045 40.824 40.800 -0.035 0.000 1.022 188 D HN 0.474 nan 8.370 nan 0.000 0.518 189 R N 2.835 123.269 120.500 -0.111 0.000 3.152 189 R HA -0.174 4.167 4.340 0.001 0.000 0.252 189 R C 1.015 177.226 176.300 -0.148 0.000 0.930 189 R CA 0.412 56.447 56.100 -0.109 0.000 0.642 189 R CB -1.831 28.426 30.300 -0.072 0.000 1.205 189 R HN 0.835 nan 8.270 nan 0.000 0.452 190 G N -0.568 108.097 108.800 -0.225 0.000 2.358 190 G HA2 -0.396 3.564 3.960 0.001 0.000 0.224 190 G HA3 -0.396 3.564 3.960 0.001 0.000 0.224 190 G C -0.098 174.543 174.900 -0.431 0.000 1.073 190 G CA 0.240 45.173 45.100 -0.278 0.000 0.635 190 G HN 0.724 nan 8.290 nan 0.000 0.509 191 N N 0.297 118.797 118.700 -0.335 0.000 2.456 191 N HA 0.533 5.273 4.740 0.001 0.000 0.296 191 N C -0.567 174.738 175.510 -0.341 0.000 1.102 191 N CA -1.035 51.817 53.050 -0.330 0.000 0.924 191 N CB 0.574 39.002 38.487 -0.099 0.000 1.186 191 N HN 0.443 nan 8.380 nan 0.000 0.492 192 W N 1.039 122.285 121.300 -0.089 0.000 2.345 192 W HA 0.442 5.103 4.660 0.000 0.000 0.308 192 W C -0.441 176.109 176.519 0.051 0.000 1.273 192 W CA -0.905 56.370 57.345 -0.116 0.000 1.243 192 W CB 0.465 29.614 29.460 -0.519 0.000 1.260 192 W HN 0.084 nan 8.180 nan 0.000 0.509 193 V N 4.848 124.939 119.914 0.296 0.000 2.407 193 V HA 0.172 4.292 4.120 0.001 0.000 0.278 193 V C 0.539 176.782 176.094 0.247 0.000 1.037 193 V CA -1.423 61.010 62.300 0.221 0.000 0.900 193 V CB 0.953 32.833 31.823 0.096 0.000 0.983 193 V HN 0.415 nan 8.190 nan 0.000 0.459 194 K N 4.311 124.797 120.400 0.144 0.000 2.295 194 K HA 0.479 4.799 4.320 0.001 0.000 0.270 194 K C -0.862 175.644 176.600 -0.158 0.000 1.011 194 K CA -0.310 55.902 56.287 -0.125 0.000 0.953 194 K CB 0.622 33.069 32.500 -0.087 0.000 0.956 194 K HN 0.559 nan 8.250 nan 0.000 0.477 195 I N 5.823 126.220 120.570 -0.287 0.000 2.389 195 I HA 0.246 4.416 4.170 0.001 0.000 0.288 195 I C -2.132 173.869 176.117 -0.193 0.000 0.999 195 I CA -2.717 58.466 61.300 -0.195 0.000 1.129 195 I CB 1.712 39.593 38.000 -0.197 0.000 1.288 195 I HN 0.458 nan 8.210 nan 0.000 0.444 196 P HA 0.003 nan 4.420 nan 0.000 0.264 196 P C -1.127 176.118 177.300 -0.093 0.000 1.183 196 P CA -0.110 62.939 63.100 -0.085 0.000 0.763 196 P CB 0.378 32.052 31.700 -0.044 0.000 0.807 197 Q N 2.887 122.637 119.800 -0.082 0.000 2.347 197 Q HA 0.310 4.650 4.340 0.001 0.000 0.262 197 Q C 0.664 176.648 176.000 -0.027 0.000 0.980 197 Q CA -0.282 55.470 55.803 -0.085 0.000 0.867 197 Q CB 1.513 30.177 28.738 -0.124 0.000 1.242 197 Q HN 0.581 nan 8.270 nan 0.000 0.453 198 I N -1.811 118.748 120.570 -0.019 0.000 4.154 198 I HA 0.373 4.543 4.170 0.001 0.000 0.334 198 I C 0.737 176.859 176.117 0.009 0.000 1.371 198 I CA -0.488 60.822 61.300 0.016 0.000 1.110 198 I CB 0.709 38.719 38.000 0.017 0.000 1.085 198 I HN 0.391 nan 8.210 nan 0.000 0.398 199 G N 2.369 111.163 108.800 -0.010 0.000 2.525 199 G HA2 0.519 4.480 3.960 0.001 0.000 0.276 199 G HA3 0.519 4.480 3.960 0.001 0.000 0.276 199 G C -0.147 174.735 174.900 -0.029 0.000 1.388 199 G CA -0.369 44.725 45.100 -0.011 0.000 1.050 199 G HN 0.653 nan 8.290 nan 0.000 0.520 200 R N -3.668 116.814 120.500 -0.030 0.000 2.844 200 R HA 0.677 5.018 4.340 0.001 0.000 0.264 200 R C -2.087 174.189 176.300 -0.041 0.000 1.077 200 R CA -0.874 55.198 56.100 -0.047 0.000 0.953 200 R CB 1.218 31.502 30.300 -0.026 0.000 1.272 200 R HN 0.422 nan 8.270 nan 0.000 0.447 201 V N 1.704 121.594 119.914 -0.040 0.000 2.588 201 V HA 0.499 4.619 4.120 0.001 0.000 0.304 201 V C -0.734 175.350 176.094 -0.018 0.000 1.042 201 V CA -0.842 61.441 62.300 -0.028 0.000 0.877 201 V CB 1.875 33.679 31.823 -0.031 0.000 0.996 201 V HN 0.504 nan 8.190 nan 0.000 0.425 202 I N 5.755 126.317 120.570 -0.014 0.000 2.389 202 I HA 0.500 4.670 4.170 0.001 0.000 0.288 202 I C -0.475 175.634 176.117 -0.012 0.000 0.999 202 I CA -0.400 60.893 61.300 -0.011 0.000 1.129 202 I CB 1.730 39.724 38.000 -0.010 0.000 1.288 202 I HN 0.363 nan 8.210 nan 0.000 0.444 203 I N 4.983 125.547 120.570 -0.011 0.000 2.406 203 I HA 0.398 4.568 4.170 0.001 0.000 0.290 203 I C 0.933 177.042 176.117 -0.014 0.000 0.999 203 I CA -0.234 61.059 61.300 -0.012 0.000 1.124 203 I CB 1.633 39.629 38.000 -0.007 0.000 1.289 203 I HN 0.589 nan 8.210 nan 0.000 0.441 204 G N 5.164 113.954 108.800 -0.018 0.000 2.525 204 G HA2 0.108 4.068 3.960 0.001 0.000 0.276 204 G HA3 0.108 4.068 3.960 0.001 0.000 0.276 204 G C -0.150 174.739 174.900 -0.019 0.000 1.388 204 G CA -0.381 44.708 45.100 -0.020 0.000 1.050 204 G HN 0.576 nan 8.290 nan 0.000 0.520 205 D N -0.348 120.040 120.400 -0.020 0.000 2.341 205 D HA 0.262 4.902 4.640 0.001 0.000 0.245 205 D C 0.592 176.881 176.300 -0.019 0.000 1.106 205 D CA 0.177 54.166 54.000 -0.019 0.000 0.905 205 D CB 0.829 41.618 40.800 -0.018 0.000 1.202 205 D HN 0.422 nan 8.370 nan 0.000 0.426 206 R N -0.599 119.891 120.500 -0.017 0.000 3.423 206 R HA -0.132 4.209 4.340 0.001 0.000 0.271 206 R C -0.934 175.359 176.300 -0.013 0.000 1.093 206 R CA 0.042 56.133 56.100 -0.015 0.000 0.730 206 R CB -1.721 28.569 30.300 -0.016 0.000 1.190 206 R HN 0.174 nan 8.270 nan 0.000 0.437 207 V N 0.777 120.686 119.914 -0.009 0.000 2.472 207 V HA 0.265 4.385 4.120 0.001 0.000 0.290 207 V C 0.400 176.498 176.094 0.006 0.000 1.037 207 V CA -0.403 61.893 62.300 -0.006 0.000 0.908 207 V CB 1.923 33.741 31.823 -0.008 0.000 0.985 207 V HN 0.128 nan 8.190 nan 0.000 0.454 208 E N 3.998 124.205 120.200 0.012 0.000 2.145 208 E HA 0.629 4.979 4.350 0.001 0.000 0.270 208 E C -1.086 175.532 176.600 0.029 0.000 0.906 208 E CA -0.119 56.297 56.400 0.027 0.000 0.761 208 E CB 1.720 31.438 29.700 0.030 0.000 1.116 208 E HN 0.557 nan 8.360 nan 0.000 0.408 209 I N 2.698 123.293 120.570 0.041 0.000 2.436 209 I HA 0.428 4.598 4.170 0.001 0.000 0.289 209 I C 0.834 176.982 176.117 0.051 0.000 1.010 209 I CA -0.792 60.532 61.300 0.039 0.000 1.098 209 I CB 1.960 39.983 38.000 0.038 0.000 1.266 209 I HN 0.543 nan 8.210 nan 0.000 0.434 210 G N 3.750 112.573 108.800 0.038 0.000 2.570 210 G HA2 0.556 4.516 3.960 0.001 0.000 0.276 210 G HA3 0.556 4.516 3.960 0.001 0.000 0.276 210 G C -0.158 174.762 174.900 0.034 0.000 1.346 210 G CA -0.410 44.709 45.100 0.033 0.000 1.034 210 G HN 0.748 nan 8.290 nan 0.000 0.512 211 A N -2.029 120.803 122.820 0.019 0.000 2.388 211 A HA 0.463 4.784 4.320 0.001 0.000 0.257 211 A C 1.076 178.672 177.584 0.019 0.000 1.095 211 A CA 0.350 52.398 52.037 0.018 0.000 0.791 211 A CB -0.316 18.680 19.000 -0.007 0.000 1.029 211 A HN 1.678 nan 8.150 nan 0.000 0.489 212 C N 1.435 120.752 119.300 0.028 0.000 4.268 212 C HA -0.116 4.344 4.460 0.001 0.000 0.299 212 C C 1.087 176.094 174.990 0.027 0.000 1.429 212 C CA 0.989 60.024 59.018 0.028 0.000 2.018 212 C CB -3.176 24.575 27.740 0.018 0.000 1.277 212 C HN 0.985 nan 8.230 nan 0.000 0.767 213 T N 1.400 115.973 114.554 0.032 0.000 2.913 213 T HA 0.553 4.903 4.350 0.001 0.000 0.287 213 T C 0.525 175.244 174.700 0.033 0.000 1.008 213 T CA 0.544 62.660 62.100 0.027 0.000 1.067 213 T CB 1.201 70.084 68.868 0.025 0.000 0.996 213 T HN 0.601 nan 8.240 nan 0.000 0.513 214 T N 0.624 115.192 114.554 0.024 0.000 2.841 214 T HA 0.686 5.036 4.350 0.001 0.000 0.285 214 T C -0.488 174.218 174.700 0.010 0.000 0.991 214 T CA -0.740 61.375 62.100 0.024 0.000 0.966 214 T CB 0.378 69.260 68.868 0.023 0.000 0.962 214 T HN 0.433 nan 8.240 nan 0.000 0.438 215 I N 2.977 123.550 120.570 0.006 0.000 2.420 215 I HA 0.278 4.448 4.170 0.001 0.000 0.282 215 I C -0.637 175.459 176.117 -0.035 0.000 1.019 215 I CA -0.920 60.374 61.300 -0.009 0.000 1.130 215 I CB 1.291 39.290 38.000 -0.001 0.000 1.262 215 I HN 0.579 nan 8.210 nan 0.000 0.454 216 D N 6.003 126.383 120.400 -0.034 0.000 2.382 216 D HA 0.108 4.748 4.640 0.001 0.000 0.245 216 D C 0.504 176.771 176.300 -0.054 0.000 1.120 216 D CA -0.214 53.752 54.000 -0.057 0.000 0.890 216 D CB 0.925 41.729 40.800 0.006 0.000 1.201 216 D HN 0.500 nan 8.370 nan 0.000 0.433 217 R N 0.434 120.866 120.500 -0.113 0.000 2.734 217 R HA 0.359 4.700 4.340 0.001 0.000 0.266 217 R C 0.606 176.893 176.300 -0.020 0.000 1.044 217 R CA -0.485 55.559 56.100 -0.093 0.000 1.128 217 R CB 0.215 30.417 30.300 -0.164 0.000 1.010 217 R HN 0.306 nan 8.270 nan 0.000 0.461 218 G N 0.147 108.944 108.800 -0.004 0.000 2.634 218 G HA2 0.320 4.281 3.960 0.001 0.000 0.255 218 G HA3 0.320 4.281 3.960 0.001 0.000 0.255 218 G C 0.697 175.598 174.900 0.002 0.000 1.205 218 G CA -0.374 44.748 45.100 0.038 0.000 0.884 218 G HN 0.835 nan 8.290 nan 0.000 0.549 219 A N 0.376 123.201 122.820 0.010 0.000 1.832 219 A HA 0.130 4.450 4.320 0.001 0.000 0.214 219 A C 2.124 179.689 177.584 -0.032 0.000 1.200 219 A CA 1.471 53.475 52.037 -0.054 0.000 0.610 219 A CB -0.384 18.577 19.000 -0.066 0.000 0.842 219 A HN 0.508 nan 8.150 nan 0.000 0.444 220 L N -2.342 118.877 121.223 -0.007 0.000 2.638 220 L HA 0.208 4.548 4.340 0.001 0.000 0.195 220 L C 0.388 177.262 176.870 0.006 0.000 1.065 220 L CA -0.162 54.677 54.840 -0.003 0.000 0.859 220 L CB -0.126 41.932 42.059 -0.001 0.000 1.269 220 L HN 0.184 nan 8.230 nan 0.000 0.484 221 D N 0.100 120.509 120.400 0.014 0.000 2.440 221 D HA 0.161 4.801 4.640 0.001 0.000 0.269 221 D C -0.770 175.540 176.300 0.016 0.000 1.249 221 D CA 0.024 54.034 54.000 0.016 0.000 1.055 221 D CB 0.523 41.335 40.800 0.020 0.000 1.104 221 D HN -0.032 nan 8.370 nan 0.000 0.561 222 D N -0.778 119.630 120.400 0.013 0.000 2.272 222 D HA 0.278 4.919 4.640 0.001 0.000 0.247 222 D C -0.451 175.854 176.300 0.008 0.000 0.990 222 D CA -0.270 53.733 54.000 0.006 0.000 0.931 222 D CB 1.154 41.954 40.800 -0.001 0.000 1.195 222 D HN -0.003 nan 8.370 nan 0.000 0.477 223 T N 1.339 115.894 114.554 0.002 0.000 2.794 223 T HA 0.359 4.709 4.350 0.001 0.000 0.296 223 T C 0.147 174.841 174.700 -0.011 0.000 0.949 223 T CA -0.366 61.731 62.100 -0.004 0.000 1.101 223 T CB 0.317 69.180 68.868 -0.008 0.000 0.905 223 T HN 0.118 nan 8.240 nan 0.000 0.516 224 I N 4.742 125.304 120.570 -0.013 0.000 2.436 224 I HA 0.388 4.559 4.170 0.001 0.000 0.289 224 I C -0.609 175.496 176.117 -0.020 0.000 1.010 224 I CA -1.017 60.273 61.300 -0.015 0.000 1.098 224 I CB 1.660 39.651 38.000 -0.014 0.000 1.266 224 I HN 0.428 nan 8.210 nan 0.000 0.434 225 I N 5.002 125.560 120.570 -0.020 0.000 2.330 225 I HA 0.383 4.553 4.170 0.001 0.000 0.289 225 I C 1.048 177.148 176.117 -0.029 0.000 1.001 225 I CA -0.462 60.823 61.300 -0.024 0.000 1.193 225 I CB 0.814 38.802 38.000 -0.019 0.000 1.345 225 I HN 0.602 nan 8.210 nan 0.000 0.461 226 G N 6.079 114.856 108.800 -0.039 0.000 2.732 226 G HA2 0.023 3.983 3.960 0.001 0.000 0.244 226 G HA3 0.023 3.983 3.960 0.001 0.000 0.244 226 G C 0.323 175.193 174.900 -0.050 0.000 1.226 226 G CA -0.515 44.556 45.100 -0.048 0.000 0.860 226 G HN 0.675 nan 8.290 nan 0.000 0.583 227 N N -0.006 118.662 118.700 -0.053 0.000 2.441 227 N HA 0.194 4.934 4.740 0.001 0.000 0.251 227 N C 1.317 176.789 175.510 -0.063 0.000 1.242 227 N CA 1.139 54.159 53.050 -0.049 0.000 0.898 227 N CB 0.923 39.384 38.487 -0.043 0.000 1.100 227 N HN 1.060 nan 8.380 nan 0.000 0.443 228 G N 0.022 108.794 108.800 -0.046 0.000 2.203 228 G HA2 -0.272 3.689 3.960 0.001 0.000 0.263 228 G HA3 -0.272 3.689 3.960 0.001 0.000 0.263 228 G C 0.120 174.989 174.900 -0.051 0.000 1.012 228 G CA 0.261 45.335 45.100 -0.044 0.000 0.749 228 G HN 0.444 nan 8.290 nan 0.000 0.512 229 V N 1.756 121.640 119.914 -0.049 0.000 2.686 229 V HA 0.547 4.668 4.120 0.001 0.000 0.295 229 V C 1.054 177.136 176.094 -0.020 0.000 1.055 229 V CA 0.198 62.472 62.300 -0.044 0.000 1.050 229 V CB 1.486 33.284 31.823 -0.042 0.000 0.984 229 V HN 0.617 nan 8.190 nan 0.000 0.482 230 I N 2.551 123.113 120.570 -0.013 0.000 2.436 230 I HA 0.688 4.858 4.170 0.001 0.000 0.289 230 I C -1.019 175.100 176.117 0.003 0.000 1.010 230 I CA -0.601 60.699 61.300 0.001 0.000 1.098 230 I CB 1.737 39.743 38.000 0.010 0.000 1.266 230 I HN 0.385 nan 8.210 nan 0.000 0.434 231 I N 5.377 125.952 120.570 0.007 0.000 2.406 231 I HA 0.390 4.561 4.170 0.001 0.000 0.290 231 I C -0.080 176.045 176.117 0.013 0.000 0.999 231 I CA -0.216 61.089 61.300 0.007 0.000 1.124 231 I CB 1.694 39.697 38.000 0.006 0.000 1.289 231 I HN 0.631 nan 8.210 nan 0.000 0.441 232 D N 4.144 124.551 120.400 0.012 0.000 2.507 232 D HA 0.228 4.868 4.640 0.001 0.000 0.280 232 D C -0.203 176.103 176.300 0.011 0.000 1.219 232 D CA -0.399 53.609 54.000 0.013 0.000 1.085 232 D CB 0.738 41.544 40.800 0.011 0.000 1.134 232 D HN 0.311 nan 8.370 nan 0.000 0.583 233 N N 0.974 119.679 118.700 0.008 0.000 2.458 233 N HA -0.027 4.713 4.740 0.001 0.000 0.258 233 N C -0.150 175.364 175.510 0.006 0.000 1.219 233 N CA 0.507 53.561 53.050 0.007 0.000 0.902 233 N CB 0.378 38.865 38.487 0.001 0.000 1.076 233 N HN 0.349 nan 8.380 nan 0.000 0.455 234 Q N -1.429 118.376 119.800 0.009 0.000 2.457 234 Q HA -0.210 4.130 4.340 0.001 0.000 0.283 234 Q C -0.691 175.311 176.000 0.005 0.000 1.234 234 Q CA 0.410 56.217 55.803 0.008 0.000 0.877 234 Q CB -1.752 26.988 28.738 0.004 0.000 1.250 234 Q HN 0.594 nan 8.270 nan 0.000 0.481 235 C N 0.918 120.222 119.300 0.006 0.000 2.534 235 C HA 0.362 4.822 4.460 0.001 0.000 0.385 235 C C 0.799 175.790 174.990 0.002 0.000 1.264 235 C CA -0.600 58.419 59.018 0.001 0.000 2.342 235 C CB 1.279 29.019 27.740 0.001 0.000 2.564 235 C HN 0.321 nan 8.230 nan 0.000 0.603 236 Q N 2.223 122.021 119.800 -0.004 0.000 2.413 236 Q HA 0.496 4.836 4.340 0.001 0.000 0.258 236 Q C -1.031 174.961 176.000 -0.013 0.000 1.037 236 Q CA 0.033 55.833 55.803 -0.005 0.000 0.764 236 Q CB 0.796 29.530 28.738 -0.007 0.000 1.217 236 Q HN 0.714 nan 8.270 nan 0.000 0.490 237 I N 3.011 123.574 120.570 -0.012 0.000 2.307 237 I HA 0.380 4.550 4.170 0.001 0.000 0.289 237 I C 0.618 176.721 176.117 -0.024 0.000 1.021 237 I CA -0.594 60.693 61.300 -0.022 0.000 1.224 237 I CB 1.346 39.335 38.000 -0.019 0.000 1.376 237 I HN 0.505 nan 8.210 nan 0.000 0.470 238 A N 5.318 128.112 122.820 -0.044 0.000 2.276 238 A HA 0.246 4.566 4.320 0.001 0.000 0.269 238 A C 0.001 177.550 177.584 -0.058 0.000 1.162 238 A CA -0.259 51.751 52.037 -0.046 0.000 0.810 238 A CB -0.040 18.897 19.000 -0.106 0.000 1.128 238 A HN 0.859 nan 8.150 nan 0.000 0.504 239 H N -1.474 117.591 119.070 -0.009 0.000 2.964 239 H HA 0.337 4.894 4.556 0.000 0.000 0.328 239 H C 0.233 175.558 175.328 -0.004 0.000 1.030 239 H CA 0.659 56.698 56.048 -0.014 0.000 1.445 239 H CB -0.259 29.497 29.762 -0.010 0.000 1.449 239 H HN 0.773 nan 8.280 nan 0.000 0.581 240 N N -0.163 118.563 118.700 0.044 0.000 2.965 240 N HA -0.211 4.529 4.740 0.001 0.000 0.232 240 N C -0.925 174.564 175.510 -0.036 0.000 0.913 240 N CA 0.720 53.779 53.050 0.015 0.000 0.981 240 N CB -1.055 37.475 38.487 0.071 0.000 1.077 240 N HN 0.395 nan 8.380 nan 0.000 0.589 241 V N 1.432 121.307 119.914 -0.064 0.000 2.599 241 V HA 0.170 4.290 4.120 0.001 0.000 0.300 241 V C 0.662 176.736 176.094 -0.034 0.000 1.034 241 V CA 0.217 62.483 62.300 -0.057 0.000 1.115 241 V CB 1.257 33.043 31.823 -0.062 0.000 0.934 241 V HN 0.012 nan 8.190 nan 0.000 0.485 242 V N 6.986 126.881 119.914 -0.031 0.000 2.444 242 V HA 0.504 4.625 4.120 0.001 0.000 0.294 242 V C -0.189 175.887 176.094 -0.030 0.000 1.022 242 V CA -0.387 61.898 62.300 -0.026 0.000 0.850 242 V CB 1.679 33.491 31.823 -0.019 0.000 0.992 242 V HN 0.651 nan 8.190 nan 0.000 0.426 243 I N 3.696 124.247 120.570 -0.031 0.000 2.406 243 I HA 0.576 4.746 4.170 0.001 0.000 0.290 243 I C 1.009 177.099 176.117 -0.045 0.000 0.999 243 I CA -0.350 60.928 61.300 -0.036 0.000 1.124 243 I CB 1.931 39.910 38.000 -0.035 0.000 1.289 243 I HN 0.716 nan 8.210 nan 0.000 0.441 244 G N 3.634 112.403 108.800 -0.052 0.000 2.634 244 G HA2 0.130 4.091 3.960 0.001 0.000 0.255 244 G HA3 0.130 4.091 3.960 0.001 0.000 0.255 244 G C -0.469 174.363 174.900 -0.114 0.000 1.205 244 G CA -0.455 44.603 45.100 -0.070 0.000 0.884 244 G HN 0.546 nan 8.290 nan 0.000 0.549 245 D N 0.622 120.934 120.400 -0.146 0.000 2.487 245 D HA 0.055 4.695 4.640 0.001 0.000 0.243 245 D C 0.945 177.037 176.300 -0.347 0.000 1.154 245 D CA 0.584 54.463 54.000 -0.203 0.000 0.876 245 D CB 0.426 41.111 40.800 -0.191 0.000 1.161 245 D HN 0.440 nan 8.370 nan 0.000 0.478 246 N N -0.502 118.041 118.700 -0.261 0.000 2.965 246 N HA -0.171 4.570 4.740 0.001 0.000 0.232 246 N C 0.059 175.449 175.510 -0.200 0.000 0.913 246 N CA 1.149 54.028 53.050 -0.285 0.000 0.981 246 N CB -1.495 36.652 38.487 -0.567 0.000 1.077 246 N HN 0.627 nan 8.380 nan 0.000 0.589 247 T N -1.289 113.173 114.554 -0.153 0.000 2.898 247 T HA 0.600 4.951 4.350 0.001 0.000 0.301 247 T C 0.336 175.018 174.700 -0.029 0.000 1.049 247 T CA 0.133 62.194 62.100 -0.065 0.000 1.095 247 T CB 1.967 70.808 68.868 -0.045 0.000 0.976 247 T HN 0.357 nan 8.240 nan 0.000 0.539 248 A N 2.285 125.105 122.820 0.000 0.000 2.331 248 A HA 0.688 5.009 4.320 0.001 0.000 0.320 248 A C -0.643 176.946 177.584 0.008 0.000 1.138 248 A CA -0.827 51.215 52.037 0.008 0.000 0.790 248 A CB 1.465 20.478 19.000 0.022 0.000 1.206 248 A HN 0.890 nan 8.150 nan 0.000 0.470 249 V N 2.455 122.373 119.914 0.006 0.000 2.409 249 V HA 0.583 4.703 4.120 0.001 0.000 0.290 249 V C 0.733 176.831 176.094 0.007 0.000 1.017 249 V CA -0.249 62.053 62.300 0.004 0.000 0.841 249 V CB 0.894 32.716 31.823 -0.002 0.000 1.003 249 V HN 1.263 nan 8.190 nan 0.000 0.426 250 A N 3.889 126.714 122.820 0.009 0.000 2.262 250 A HA 0.761 5.081 4.320 0.001 0.000 0.273 250 A C 0.963 178.550 177.584 0.006 0.000 1.202 250 A CA 0.356 52.398 52.037 0.009 0.000 0.811 250 A CB -0.015 18.991 19.000 0.010 0.000 1.159 250 A HN 1.094 nan 8.150 nan 0.000 0.505 251 G N -2.501 106.301 108.800 0.005 0.000 2.569 251 G HA2 0.500 4.460 3.960 0.001 0.000 0.249 251 G HA3 0.500 4.460 3.960 0.001 0.000 0.249 251 G C 1.131 176.032 174.900 0.000 0.000 1.216 251 G CA 0.382 45.484 45.100 0.003 0.000 0.845 251 G HN 2.233 nan 8.290 nan 0.000 0.568 252 G N -1.057 107.742 108.800 -0.001 0.000 2.212 252 G HA2 -0.217 3.743 3.960 0.001 0.000 0.267 252 G HA3 -0.217 3.743 3.960 0.001 0.000 0.267 252 G C 0.453 175.351 174.900 -0.004 0.000 1.002 252 G CA 0.455 45.554 45.100 -0.003 0.000 0.729 252 G HN 1.065 nan 8.290 nan 0.000 0.517 253 V N 0.673 120.585 119.914 -0.004 0.000 2.715 253 V HA 0.451 4.572 4.120 0.001 0.000 0.299 253 V C 0.923 177.011 176.094 -0.011 0.000 1.054 253 V CA 0.152 62.448 62.300 -0.007 0.000 1.077 253 V CB 1.525 33.345 31.823 -0.006 0.000 0.972 253 V HN 0.295 nan 8.190 nan 0.000 0.484 254 I N 5.782 126.343 120.570 -0.015 0.000 2.410 254 I HA 0.425 4.596 4.170 0.001 0.000 0.286 254 I C -0.379 175.720 176.117 -0.029 0.000 1.009 254 I CA -0.167 61.121 61.300 -0.021 0.000 1.111 254 I CB 1.434 39.421 38.000 -0.022 0.000 1.262 254 I HN 0.448 nan 8.210 nan 0.000 0.443 255 M N 5.812 125.391 119.600 -0.034 0.000 2.125 255 M HA 0.562 5.042 4.480 0.001 0.000 0.321 255 M C 0.072 176.334 176.300 -0.064 0.000 0.983 255 M CA -0.505 54.767 55.300 -0.046 0.000 0.934 255 M CB 1.914 34.487 32.600 -0.045 0.000 1.542 255 M HN 0.598 nan 8.290 nan 0.000 0.424 256 A N 2.445 125.222 122.820 -0.072 0.000 2.346 256 A HA 0.662 4.983 4.320 0.001 0.000 0.252 256 A C 0.707 178.199 177.584 -0.154 0.000 1.089 256 A CA -0.151 51.828 52.037 -0.097 0.000 0.797 256 A CB 0.040 18.991 19.000 -0.081 0.000 1.047 256 A HN 0.946 nan 8.150 nan 0.000 0.494 257 G N -1.017 107.620 108.800 -0.273 0.000 2.491 257 G HA2 0.433 4.393 3.960 0.001 0.000 0.238 257 G HA3 0.433 4.393 3.960 0.001 0.000 0.238 257 G C 0.648 175.379 174.900 -0.282 0.000 1.277 257 G CA 0.618 45.389 45.100 -0.549 0.000 0.851 257 G HN 1.694 nan 8.290 nan 0.000 0.573 258 S N -1.365 114.208 115.700 -0.212 0.000 2.857 258 S HA -0.212 4.258 4.470 0.001 0.000 0.268 258 S C 0.475 175.065 174.600 -0.017 0.000 1.297 258 S CA 0.777 58.952 58.200 -0.041 0.000 1.280 258 S CB -1.611 61.628 63.200 0.065 0.000 1.562 258 S HN 1.060 nan 8.310 nan 0.000 0.661 259 L N 3.163 124.353 121.223 -0.055 0.000 2.410 259 L HA 0.369 4.710 4.340 0.001 0.000 0.273 259 L C 0.091 176.934 176.870 -0.047 0.000 1.144 259 L CA 0.846 55.655 54.840 -0.053 0.000 0.863 259 L CB 0.340 42.362 42.059 -0.061 0.000 1.140 259 L HN 0.080 nan 8.230 nan 0.000 0.463 260 K N 7.296 127.668 120.400 -0.046 0.000 2.307 260 K HA 0.517 4.838 4.320 0.001 0.000 0.263 260 K C -1.094 175.482 176.600 -0.041 0.000 0.973 260 K CA -0.459 55.805 56.287 -0.039 0.000 0.846 260 K CB 1.616 34.096 32.500 -0.033 0.000 1.100 260 K HN 0.546 nan 8.250 nan 0.000 0.438 261 I N 1.979 122.528 120.570 -0.036 0.000 2.404 261 I HA 0.244 4.414 4.170 0.001 0.000 0.293 261 I C 0.891 176.993 176.117 -0.025 0.000 0.992 261 I CA -0.673 60.608 61.300 -0.032 0.000 1.149 261 I CB 1.843 39.825 38.000 -0.030 0.000 1.315 261 I HN 0.708 nan 8.210 nan 0.000 0.446 262 G N 5.594 114.385 108.800 -0.014 0.000 2.525 262 G HA2 0.317 4.277 3.960 0.001 0.000 0.276 262 G HA3 0.317 4.277 3.960 0.001 0.000 0.276 262 G C 0.065 174.960 174.900 -0.009 0.000 1.388 262 G CA -0.658 44.440 45.100 -0.004 0.000 1.050 262 G HN 0.557 nan 8.290 nan 0.000 0.520 263 R N -1.563 118.939 120.500 0.003 0.000 2.641 263 R HA 0.170 4.511 4.340 0.001 0.000 0.269 263 R C -0.475 175.857 176.300 0.053 0.000 1.074 263 R CA -0.129 55.931 56.100 -0.066 0.000 1.133 263 R CB 0.126 30.408 30.300 -0.029 0.000 1.029 263 R HN 0.595 nan 8.270 nan 0.000 0.488 264 Y N -2.283 118.020 120.300 0.006 0.000 3.589 264 Y HA -0.304 4.247 4.550 0.001 0.000 0.218 264 Y C 0.057 175.964 175.900 0.012 0.000 1.234 264 Y CA -0.213 57.892 58.100 0.009 0.000 1.576 264 Y CB -1.992 36.474 38.460 0.010 0.000 1.487 264 Y HN 0.530 nan 8.280 nan 0.000 0.616 265 C N 1.183 120.539 119.300 0.094 0.000 2.362 265 C HA 0.743 5.203 4.460 0.001 0.000 0.363 265 C C 0.696 175.720 174.990 0.058 0.000 1.220 265 C CA -0.563 58.499 59.018 0.073 0.000 2.379 265 C CB 1.108 28.871 27.740 0.038 0.000 2.351 265 C HN 0.420 nan 8.230 nan 0.000 0.582 266 M N 3.281 122.914 119.600 0.056 0.000 2.090 266 M HA 0.385 4.865 4.480 0.001 0.000 0.277 266 M C -1.341 174.982 176.300 0.039 0.000 0.935 266 M CA -0.159 55.168 55.300 0.045 0.000 0.966 266 M CB 1.116 33.746 32.600 0.050 0.000 1.635 266 M HN 0.322 nan 8.290 nan 0.000 0.446 267 I N 2.947 123.532 120.570 0.026 0.000 2.330 267 I HA 0.319 4.489 4.170 0.001 0.000 0.286 267 I C 1.038 177.166 176.117 0.018 0.000 1.025 267 I CA -0.429 60.883 61.300 0.021 0.000 1.197 267 I CB 0.518 38.523 38.000 0.008 0.000 1.358 267 I HN 0.765 nan 8.210 nan 0.000 0.467 268 G N 4.636 113.450 108.800 0.023 0.000 2.349 268 G HA2 0.192 4.152 3.960 0.001 0.000 0.232 268 G HA3 0.192 4.152 3.960 0.001 0.000 0.232 268 G C 0.750 175.657 174.900 0.012 0.000 1.240 268 G CA -0.113 44.998 45.100 0.018 0.000 0.870 268 G HN 0.847 nan 8.290 nan 0.000 0.528 269 G N -0.104 108.701 108.800 0.009 0.000 2.368 269 G HA2 0.483 4.444 3.960 0.001 0.000 0.233 269 G HA3 0.483 4.444 3.960 0.001 0.000 0.233 269 G C 1.276 176.178 174.900 0.003 0.000 1.267 269 G CA 0.920 46.023 45.100 0.005 0.000 0.873 269 G HN 2.268 nan 8.290 nan 0.000 0.539 270 A N 1.134 123.954 122.820 -0.000 0.000 2.979 270 A HA -0.171 4.149 4.320 0.001 0.000 0.260 270 A C 1.272 178.855 177.584 -0.002 0.000 1.282 270 A CA 1.294 53.330 52.037 -0.002 0.000 0.971 270 A CB -2.159 16.839 19.000 -0.003 0.000 1.124 270 A HN 1.646 nan 8.150 nan 0.000 0.826 271 S N -0.828 114.871 115.700 -0.000 0.000 2.580 271 S HA 0.500 4.970 4.470 0.001 0.000 0.274 271 S C 0.203 174.798 174.600 -0.008 0.000 1.329 271 S CA 0.064 58.263 58.200 -0.001 0.000 1.036 271 S CB 1.811 65.012 63.200 0.003 0.000 0.919 271 S HN 0.916 nan 8.310 nan 0.000 0.515 272 V N 3.558 123.465 119.914 -0.011 0.000 2.409 272 V HA 0.462 4.583 4.120 0.001 0.000 0.291 272 V C -0.415 175.665 176.094 -0.024 0.000 1.020 272 V CA -0.489 61.800 62.300 -0.018 0.000 0.848 272 V CB 1.001 32.814 31.823 -0.017 0.000 0.990 272 V HN 0.739 nan 8.190 nan 0.000 0.430 273 I N 3.941 124.493 120.570 -0.031 0.000 2.436 273 I HA 0.399 4.569 4.170 0.001 0.000 0.289 273 I C 0.201 176.292 176.117 -0.043 0.000 1.010 273 I CA -0.620 60.657 61.300 -0.038 0.000 1.098 273 I CB 1.805 39.781 38.000 -0.041 0.000 1.266 273 I HN 0.517 nan 8.210 nan 0.000 0.434 274 N N 3.381 122.056 118.700 -0.041 0.000 2.307 274 N HA 0.153 4.893 4.740 0.001 0.000 0.230 274 N C 0.011 175.498 175.510 -0.038 0.000 1.297 274 N CA 0.375 53.403 53.050 -0.037 0.000 0.884 274 N CB 0.985 39.455 38.487 -0.030 0.000 1.115 274 N HN 0.791 nan 8.380 nan 0.000 0.436 275 G N -0.579 108.207 108.800 -0.023 0.000 2.488 275 G HA2 0.277 4.237 3.960 0.001 0.000 0.318 275 G HA3 0.277 4.237 3.960 0.001 0.000 0.318 275 G C -0.784 174.156 174.900 0.067 0.000 1.188 275 G CA -0.292 44.802 45.100 -0.010 0.000 0.944 275 G HN 0.971 nan 8.290 nan 0.000 0.495 276 H N -0.973 118.062 119.070 -0.060 0.000 2.765 276 H HA -0.167 4.389 4.556 0.000 0.000 0.332 276 H C -0.687 174.621 175.328 -0.032 0.000 1.180 276 H CA 1.126 57.153 56.048 -0.036 0.000 1.142 276 H CB -0.801 28.951 29.762 -0.017 0.000 1.576 276 H HN 0.535 nan 8.280 nan 0.000 0.420 277 M N 2.189 121.680 119.600 -0.181 0.000 2.523 277 M HA 0.268 4.748 4.480 0.001 0.000 0.287 277 M C -1.567 174.657 176.300 -0.126 0.000 1.160 277 M CA -0.502 54.694 55.300 -0.174 0.000 0.902 277 M CB 2.086 34.624 32.600 -0.105 0.000 1.752 277 M HN 0.376 nan 8.290 nan 0.000 0.504 278 E N 3.125 123.254 120.200 -0.118 0.000 2.227 278 E HA 0.653 5.003 4.350 0.001 0.000 0.268 278 E C -1.338 175.211 176.600 -0.084 0.000 0.907 278 E CA -0.721 55.627 56.400 -0.086 0.000 0.786 278 E CB 2.840 32.495 29.700 -0.074 0.000 1.191 278 E HN 0.509 nan 8.360 nan 0.000 0.411 279 I N 2.687 123.215 120.570 -0.071 0.000 2.389 279 I HA 0.218 4.389 4.170 0.001 0.000 0.288 279 I C 0.583 176.674 176.117 -0.044 0.000 0.999 279 I CA -1.017 60.239 61.300 -0.074 0.000 1.129 279 I CB 0.893 38.850 38.000 -0.072 0.000 1.288 279 I HN 0.722 nan 8.210 nan 0.000 0.444 280 C N 2.781 122.059 119.300 -0.037 0.000 2.767 280 C HA 0.242 4.702 4.460 0.001 0.000 0.353 280 C C 0.615 175.617 174.990 0.021 0.000 1.376 280 C CA -0.656 58.359 59.018 -0.005 0.000 2.284 280 C CB -0.171 27.571 27.740 0.003 0.000 2.535 280 C HN 0.635 nan 8.230 nan 0.000 0.745 281 D N 0.298 120.722 120.400 0.041 0.000 2.400 281 D HA 0.193 4.833 4.640 0.001 0.000 0.238 281 D C 0.280 176.633 176.300 0.088 0.000 1.157 281 D CA 0.645 54.691 54.000 0.077 0.000 0.889 281 D CB 0.171 41.026 40.800 0.092 0.000 1.199 281 D HN 0.710 nan 8.370 nan 0.000 0.436 282 K N -0.950 119.524 120.400 0.125 0.000 3.148 282 K HA -0.152 4.169 4.320 0.001 0.000 0.267 282 K C -1.163 175.498 176.600 0.102 0.000 0.996 282 K CA 0.009 56.363 56.287 0.112 0.000 0.737 282 K CB -1.061 31.479 32.500 0.066 0.000 1.308 282 K HN 0.120 nan 8.250 nan 0.000 0.470 283 V N 0.733 120.710 119.914 0.105 0.000 2.513 283 V HA 0.287 4.407 4.120 0.001 0.000 0.299 283 V C 0.445 176.616 176.094 0.128 0.000 1.035 283 V CA -0.441 61.942 62.300 0.139 0.000 0.889 283 V CB 2.147 34.027 31.823 0.095 0.000 0.988 283 V HN 0.201 nan 8.190 nan 0.000 0.440 284 T N 4.123 118.775 114.554 0.163 0.000 2.779 284 T HA 0.516 4.866 4.350 0.001 0.000 0.280 284 T C -0.500 174.301 174.700 0.169 0.000 0.987 284 T CA -0.258 61.916 62.100 0.123 0.000 0.966 284 T CB 1.422 70.335 68.868 0.076 0.000 0.933 284 T HN 0.333 nan 8.240 nan 0.000 0.442 285 V N 4.919 124.902 119.914 0.114 0.000 2.370 285 V HA 0.414 4.534 4.120 0.001 0.000 0.283 285 V C 0.967 177.103 176.094 0.070 0.000 1.023 285 V CA -0.820 61.545 62.300 0.108 0.000 0.857 285 V CB 1.488 33.347 31.823 0.059 0.000 0.985 285 V HN 1.100 nan 8.190 nan 0.000 0.443 286 T N 2.365 116.960 114.554 0.068 0.000 2.788 286 T HA 0.476 4.827 4.350 0.001 0.000 0.287 286 T C 0.808 175.527 174.700 0.032 0.000 1.007 286 T CA -0.046 62.079 62.100 0.041 0.000 1.005 286 T CB 0.980 69.868 68.868 0.032 0.000 1.012 286 T HN 0.959 nan 8.240 nan 0.000 0.530 287 G N 0.401 109.214 108.800 0.022 0.000 2.368 287 G HA2 0.253 4.214 3.960 0.001 0.000 0.233 287 G HA3 0.253 4.214 3.960 0.001 0.000 0.233 287 G C 0.509 175.419 174.900 0.016 0.000 1.267 287 G CA -0.024 45.085 45.100 0.016 0.000 0.873 287 G HN 1.194 nan 8.290 nan 0.000 0.539 288 M N 0.095 119.702 119.600 0.011 0.000 2.762 288 M HA -0.164 4.316 4.480 0.001 0.000 0.190 288 M C 1.118 177.426 176.300 0.014 0.000 0.586 288 M CA 0.540 55.846 55.300 0.010 0.000 0.620 288 M CB -1.113 31.492 32.600 0.008 0.000 2.269 288 M HN 0.945 nan 8.290 nan 0.000 0.563 289 G N 1.590 110.401 108.800 0.019 0.000 2.380 289 G HA2 0.282 4.242 3.960 0.001 0.000 0.242 289 G HA3 0.282 4.242 3.960 0.001 0.000 0.242 289 G C -0.134 174.774 174.900 0.013 0.000 1.298 289 G CA -0.384 44.730 45.100 0.024 0.000 0.878 289 G HN 0.471 nan 8.290 nan 0.000 0.542 290 M N 4.048 123.657 119.600 0.015 0.000 2.206 290 M HA 0.269 4.749 4.480 0.001 0.000 0.353 290 M C -0.678 175.620 176.300 -0.004 0.000 1.242 290 M CA -0.460 54.843 55.300 0.005 0.000 1.179 290 M CB 0.533 33.138 32.600 0.009 0.000 1.374 290 M HN 0.132 nan 8.290 nan 0.000 0.427 291 V N 6.815 126.719 119.914 -0.017 0.000 2.320 291 V HA 0.137 4.258 4.120 0.001 0.000 0.265 291 V C 0.689 176.760 176.094 -0.039 0.000 1.048 291 V CA 0.049 62.327 62.300 -0.037 0.000 0.865 291 V CB 0.897 32.688 31.823 -0.053 0.000 1.043 291 V HN 0.993 nan 8.190 nan 0.000 0.474 292 M N 3.686 123.265 119.600 -0.035 0.000 2.657 292 M HA 0.315 4.795 4.480 0.001 0.000 0.262 292 M C 1.041 177.319 176.300 -0.037 0.000 1.213 292 M CA 0.867 56.150 55.300 -0.028 0.000 1.182 292 M CB 0.660 33.250 32.600 -0.016 0.000 1.303 292 M HN 0.454 nan 8.290 nan 0.000 0.501 293 R N 0.675 121.146 120.500 -0.048 0.000 2.664 293 R HA 0.436 4.777 4.340 0.001 0.000 0.286 293 R C -2.494 173.753 176.300 -0.089 0.000 0.967 293 R CA -1.862 54.204 56.100 -0.057 0.000 0.933 293 R CB 1.100 31.373 30.300 -0.044 0.000 1.146 293 R HN 0.006 nan 8.270 nan 0.000 0.468 294 P HA -0.001 nan 4.420 nan 0.000 0.265 294 P C -0.736 176.484 177.300 -0.134 0.000 1.187 294 P CA 0.431 63.467 63.100 -0.107 0.000 0.766 294 P CB 0.428 32.072 31.700 -0.093 0.000 0.820 295 I N 2.343 122.813 120.570 -0.166 0.000 2.330 295 I HA 0.183 4.353 4.170 0.001 0.000 0.289 295 I C 0.993 177.037 176.117 -0.121 0.000 1.001 295 I CA -0.203 60.963 61.300 -0.222 0.000 1.193 295 I CB 1.235 39.016 38.000 -0.365 0.000 1.345 295 I HN 0.351 nan 8.210 nan 0.000 0.461 296 T N 0.665 115.175 114.554 -0.074 0.000 3.174 296 T HA 0.285 4.635 4.350 0.001 0.000 0.269 296 T C 0.085 174.794 174.700 0.015 0.000 1.017 296 T CA -0.346 61.739 62.100 -0.025 0.000 0.899 296 T CB 0.072 68.928 68.868 -0.019 0.000 1.077 296 T HN 0.665 nan 8.240 nan 0.000 0.552 297 E N 1.209 121.438 120.200 0.049 0.000 2.335 297 E HA 0.430 4.780 4.350 0.001 0.000 0.280 297 E C -3.149 173.551 176.600 0.166 0.000 0.918 297 E CA -2.180 54.279 56.400 0.099 0.000 0.765 297 E CB 2.103 31.873 29.700 0.116 0.000 1.218 297 E HN -0.009 nan 8.360 nan 0.000 0.425 298 P HA 0.363 nan 4.420 nan 0.000 0.271 298 P C -0.146 177.241 177.300 0.146 0.000 1.233 298 P CA 0.478 63.657 63.100 0.132 0.000 0.789 298 P CB 0.711 32.451 31.700 0.068 0.000 0.951 299 G N -1.420 107.455 108.800 0.125 0.000 2.315 299 G HA2 0.136 4.096 3.960 0.001 0.000 0.296 299 G HA3 0.136 4.096 3.960 0.001 0.000 0.296 299 G C -1.670 173.203 174.900 -0.046 0.000 1.289 299 G CA -0.698 44.390 45.100 -0.019 0.000 0.996 299 G HN 0.452 nan 8.290 nan 0.000 0.487 300 V N 0.420 120.158 119.914 -0.295 0.000 2.513 300 V HA 0.760 4.880 4.120 0.001 0.000 0.299 300 V C -0.915 174.875 176.094 -0.506 0.000 1.035 300 V CA -0.569 61.604 62.300 -0.212 0.000 0.889 300 V CB 1.289 33.042 31.823 -0.117 0.000 0.988 300 V HN 0.688 nan 8.190 nan 0.000 0.440 301 Y N 1.343 121.645 120.300 0.002 0.000 2.442 301 Y HA 0.728 5.278 4.550 0.001 0.000 0.344 301 Y C 0.354 176.256 175.900 0.002 0.000 0.976 301 Y CA -0.499 57.602 58.100 0.002 0.000 1.040 301 Y CB 2.583 41.044 38.460 0.001 0.000 1.228 301 Y HN 0.639 nan 8.280 nan 0.000 0.451 302 S N 0.665 116.438 115.700 0.122 0.000 2.661 302 S HA 0.795 5.265 4.470 0.001 0.000 0.285 302 S C -1.202 173.439 174.600 0.068 0.000 1.138 302 S CA -1.010 57.234 58.200 0.074 0.000 0.855 302 S CB 2.242 65.462 63.200 0.034 0.000 1.136 302 S HN 0.482 nan 8.310 nan 0.000 0.484 303 S N -0.449 115.281 115.700 0.049 0.000 2.550 303 S HA 0.811 5.282 4.470 0.001 0.000 0.270 303 S C -0.438 174.183 174.600 0.035 0.000 1.145 303 S CA 0.423 58.648 58.200 0.042 0.000 0.852 303 S CB 1.160 64.384 63.200 0.039 0.000 1.119 303 S HN 2.038 nan 8.310 nan 0.000 0.465 304 G N 2.002 110.823 108.800 0.036 0.000 2.705 304 G HA2 -0.065 3.895 3.960 0.001 0.000 0.686 304 G HA3 -0.065 3.895 3.960 0.001 0.000 0.686 304 G C -1.299 173.627 174.900 0.043 0.000 1.285 304 G CA -0.431 44.693 45.100 0.039 0.000 0.800 304 G HN 0.803 nan 8.290 nan 0.000 0.611 305 I N 2.970 123.575 120.570 0.057 0.000 2.385 305 I HA 0.464 4.635 4.170 0.001 0.000 0.294 305 I C -1.066 175.089 176.117 0.064 0.000 0.988 305 I CA -1.625 59.714 61.300 0.066 0.000 1.265 305 I CB 1.140 39.196 38.000 0.092 0.000 1.388 305 I HN 0.456 nan 8.210 nan 0.000 0.480 306 P HA 0.258 nan 4.420 nan 0.000 0.274 306 P C -0.249 177.081 177.300 0.051 0.000 1.256 306 P CA -0.647 62.477 63.100 0.040 0.000 0.795 306 P CB 0.465 32.184 31.700 0.031 0.000 1.038 307 L N 1.044 122.281 121.223 0.024 0.000 2.529 307 L HA -0.042 4.298 4.340 0.001 0.000 0.287 307 L C 0.658 177.557 176.870 0.049 0.000 1.241 307 L CA 0.914 55.763 54.840 0.015 0.000 0.857 307 L CB -0.023 42.029 42.059 -0.011 0.000 1.113 307 L HN 0.431 nan 8.230 nan 0.000 0.504 308 Q N 3.428 123.270 119.800 0.070 0.000 2.377 308 Q HA 0.405 4.745 4.340 0.001 0.000 0.279 308 Q C -2.378 173.674 176.000 0.088 0.000 1.049 308 Q CA -1.811 54.050 55.803 0.096 0.000 0.825 308 Q CB 2.097 30.933 28.738 0.163 0.000 1.401 308 Q HN 0.426 nan 8.270 nan 0.000 0.404 309 P HA -0.135 nan 4.420 nan 0.000 0.264 309 P C 0.062 177.429 177.300 0.112 0.000 1.183 309 P CA 0.379 63.516 63.100 0.062 0.000 0.763 309 P CB 0.728 32.458 31.700 0.049 0.000 0.807 310 N N 2.890 121.647 118.700 0.094 0.000 2.096 310 N HA -0.251 4.489 4.740 0.001 0.000 0.195 310 N C 1.599 177.233 175.510 0.207 0.000 1.017 310 N CA 1.667 54.812 53.050 0.158 0.000 0.870 310 N CB -0.016 38.523 38.487 0.086 0.000 1.024 310 N HN 0.440 nan 8.380 nan 0.000 0.434 311 K N 0.489 120.963 120.400 0.123 0.000 2.001 311 K HA -0.145 4.175 4.320 0.001 0.000 0.214 311 K C 2.122 178.776 176.600 0.090 0.000 1.050 311 K CA 1.807 58.149 56.287 0.092 0.000 0.934 311 K CB -0.122 32.412 32.500 0.057 0.000 0.718 311 K HN 0.030 nan 8.250 nan 0.000 0.443 312 V N 0.171 120.141 119.914 0.093 0.000 2.233 312 V HA -0.273 3.847 4.120 0.001 0.000 0.247 312 V C 2.016 178.166 176.094 0.093 0.000 1.050 312 V CA 2.218 64.563 62.300 0.076 0.000 1.010 312 V CB -0.909 30.960 31.823 0.077 0.000 0.637 312 V HN 0.600 nan 8.190 nan 0.000 0.444 313 W N 2.330 123.630 121.300 -0.000 0.000 2.290 313 W HA -0.343 4.317 4.660 0.001 0.000 0.323 313 W C 2.867 179.387 176.519 0.000 0.000 1.260 313 W CA 3.212 60.557 57.345 0.000 0.000 1.266 313 W CB -0.327 29.133 29.460 0.000 0.000 1.149 313 W HN 0.295 nan 8.180 nan 0.000 0.482 314 R N 0.018 120.493 120.500 -0.041 0.000 2.092 314 R HA -0.132 4.209 4.340 0.001 0.000 0.231 314 R C 2.037 178.136 176.300 -0.335 0.000 1.119 314 R CA 1.618 57.521 56.100 -0.328 0.000 0.970 314 R CB -0.932 29.364 30.300 -0.007 0.000 0.864 314 R HN 0.080 nan 8.270 nan 0.000 0.440 315 K N 1.324 121.618 120.400 -0.177 0.000 2.002 315 K HA -0.071 4.250 4.320 0.001 0.000 0.209 315 K C 2.002 178.491 176.600 -0.186 0.000 1.048 315 K CA 2.423 58.626 56.287 -0.140 0.000 0.930 315 K CB -0.629 31.829 32.500 -0.070 0.000 0.714 315 K HN 0.229 nan 8.250 nan 0.000 0.438 316 T N 0.458 114.889 114.554 -0.204 0.000 2.652 316 T HA -0.183 4.167 4.350 0.001 0.000 0.267 316 T C 1.877 176.400 174.700 -0.294 0.000 1.039 316 T CA 1.709 63.689 62.100 -0.201 0.000 1.153 316 T CB -0.650 68.124 68.868 -0.156 0.000 0.863 316 T HN 0.378 nan 8.240 nan 0.000 0.428 317 A N 1.327 123.814 122.820 -0.555 0.000 1.933 317 A HA 0.217 4.537 4.320 0.001 0.000 0.218 317 A C 2.642 180.016 177.584 -0.351 0.000 1.175 317 A CA 1.744 53.438 52.037 -0.571 0.000 0.628 317 A CB -1.042 17.270 19.000 -1.146 0.000 0.814 317 A HN 0.520 nan 8.150 nan 0.000 0.444 318 A N -0.189 122.440 122.820 -0.318 0.000 1.902 318 A HA -0.026 4.294 4.320 0.001 0.000 0.217 318 A C 2.169 179.673 177.584 -0.132 0.000 1.181 318 A CA 1.440 53.364 52.037 -0.189 0.000 0.623 318 A CB -0.577 18.330 19.000 -0.155 0.000 0.818 318 A HN 0.462 nan 8.150 nan 0.000 0.443 319 L N -0.575 120.570 121.223 -0.130 0.000 2.046 319 L HA -0.162 4.179 4.340 0.001 0.000 0.208 319 L C 2.552 179.376 176.870 -0.077 0.000 1.077 319 L CA 1.102 55.888 54.840 -0.089 0.000 0.747 319 L CB -0.534 41.476 42.059 -0.081 0.000 0.896 319 L HN 0.249 nan 8.230 nan 0.000 0.432 320 V N -0.400 119.458 119.914 -0.093 0.000 2.332 320 V HA -0.238 3.882 4.120 0.001 0.000 0.248 320 V C 1.485 177.546 176.094 -0.055 0.000 1.055 320 V CA 1.162 63.421 62.300 -0.067 0.000 1.038 320 V CB -0.404 31.377 31.823 -0.071 0.000 0.651 320 V HN 0.318 nan 8.190 nan 0.000 0.450 321 M N 1.432 120.991 119.600 -0.068 0.000 2.243 321 M HA 0.189 4.669 4.480 0.001 0.000 0.341 321 M C 0.876 177.150 176.300 -0.043 0.000 1.130 321 M CA 0.375 55.646 55.300 -0.049 0.000 1.162 321 M CB -0.077 32.490 32.600 -0.055 0.000 1.497 321 M HN 0.624 nan 8.290 nan 0.000 0.456 322 N N 1.078 119.760 118.700 -0.029 0.000 2.699 322 N HA -0.219 4.522 4.740 0.001 0.000 0.256 322 N C -0.101 175.393 175.510 -0.026 0.000 0.993 322 N CA 0.341 53.376 53.050 -0.025 0.000 0.759 322 N CB -1.441 37.032 38.487 -0.024 0.000 0.906 322 N HN 0.762 nan 8.380 nan 0.000 0.541 323 I N -0.742 119.813 120.570 -0.024 0.000 3.001 323 I HA -0.128 4.042 4.170 0.001 0.000 0.268 323 I C 2.024 178.132 176.117 -0.015 0.000 1.267 323 I CA 0.683 61.971 61.300 -0.021 0.000 1.472 323 I CB -0.288 37.701 38.000 -0.018 0.000 1.089 323 I HN 0.181 nan 8.210 nan 0.000 0.468 324 D N 1.065 121.457 120.400 -0.013 0.000 2.218 324 D HA -0.217 4.424 4.640 0.001 0.000 0.204 324 D C 1.685 177.978 176.300 -0.011 0.000 0.976 324 D CA 1.112 55.106 54.000 -0.010 0.000 0.853 324 D CB 0.030 40.825 40.800 -0.008 0.000 0.939 324 D HN 0.355 nan 8.370 nan 0.000 0.481 325 D N -0.885 119.507 120.400 -0.013 0.000 2.077 325 D HA -0.121 4.520 4.640 0.001 0.000 0.196 325 D C 2.211 178.503 176.300 -0.013 0.000 0.986 325 D CA 1.161 55.153 54.000 -0.013 0.000 0.829 325 D CB 0.024 40.814 40.800 -0.016 0.000 0.983 325 D HN 0.106 nan 8.370 nan 0.000 0.453 326 M N -0.089 119.502 119.600 -0.015 0.000 2.149 326 M HA -0.158 4.323 4.480 0.001 0.000 0.261 326 M C 2.446 178.740 176.300 -0.011 0.000 1.064 326 M CA 1.190 56.482 55.300 -0.014 0.000 1.102 326 M CB -0.385 32.205 32.600 -0.016 0.000 1.369 326 M HN 0.050 nan 8.290 nan 0.000 0.408 327 S N 0.576 116.271 115.700 -0.010 0.000 2.348 327 S HA -0.151 4.320 4.470 0.001 0.000 0.221 327 S C 1.840 176.436 174.600 -0.006 0.000 1.033 327 S CA 1.442 59.638 58.200 -0.007 0.000 1.010 327 S CB -0.035 63.162 63.200 -0.006 0.000 0.891 327 S HN 0.403 nan 8.310 nan 0.000 0.442 328 K N 0.297 120.693 120.400 -0.007 0.000 2.057 328 K HA -0.023 4.297 4.320 0.001 0.000 0.207 328 K C 2.536 179.133 176.600 -0.006 0.000 1.049 328 K CA 1.252 57.535 56.287 -0.006 0.000 0.931 328 K CB -0.194 32.303 32.500 -0.006 0.000 0.714 328 K HN 0.295 nan 8.250 nan 0.000 0.440 329 R N 0.604 121.100 120.500 -0.007 0.000 2.081 329 R HA -0.114 4.227 4.340 0.001 0.000 0.235 329 R C 2.338 178.634 176.300 -0.006 0.000 1.131 329 R CA 0.945 57.041 56.100 -0.007 0.000 0.960 329 R CB -0.363 29.932 30.300 -0.008 0.000 0.856 329 R HN 0.094 nan 8.270 nan 0.000 0.436 330 L N 1.599 122.818 121.223 -0.006 0.000 2.046 330 L HA -0.167 4.173 4.340 0.001 0.000 0.208 330 L C 2.141 179.008 176.870 -0.005 0.000 1.077 330 L CA 1.865 56.702 54.840 -0.006 0.000 0.747 330 L CB -0.392 41.663 42.059 -0.006 0.000 0.896 330 L HN -0.004 nan 8.230 nan 0.000 0.432 331 K N -1.447 118.951 120.400 -0.004 0.000 2.097 331 K HA -0.160 4.161 4.320 0.001 0.000 0.205 331 K C 2.300 178.898 176.600 -0.003 0.000 1.050 331 K CA 1.405 57.690 56.287 -0.003 0.000 0.938 331 K CB -0.176 32.322 32.500 -0.003 0.000 0.718 331 K HN 0.381 nan 8.250 nan 0.000 0.442 332 S N 0.506 116.204 115.700 -0.004 0.000 2.387 332 S HA -0.090 4.381 4.470 0.001 0.000 0.226 332 S C 1.798 176.396 174.600 -0.004 0.000 1.026 332 S CA 0.767 58.965 58.200 -0.004 0.000 0.972 332 S CB -0.145 63.053 63.200 -0.004 0.000 0.814 332 S HN 0.343 nan 8.310 nan 0.000 0.477 333 L N 2.596 123.816 121.223 -0.004 0.000 1.988 333 L HA -0.019 4.322 4.340 0.001 0.000 0.207 333 L C 2.437 179.305 176.870 -0.003 0.000 1.071 333 L CA 2.403 57.240 54.840 -0.004 0.000 0.744 333 L CB -0.864 41.192 42.059 -0.004 0.000 0.893 333 L HN 0.505 nan 8.230 nan 0.000 0.433 334 E N -0.696 119.502 120.200 -0.003 0.000 2.401 334 E HA -0.296 4.054 4.350 0.001 0.000 0.199 334 E C 2.174 178.772 176.600 -0.002 0.000 1.023 334 E CA 0.930 57.328 56.400 -0.003 0.000 0.859 334 E CB -0.427 29.272 29.700 -0.003 0.000 0.780 334 E HN 0.535 nan 8.360 nan 0.000 0.523 335 R N 1.177 121.676 120.500 -0.002 0.000 2.073 335 R HA -0.036 4.305 4.340 0.001 0.000 0.229 335 R C 2.019 178.318 176.300 -0.002 0.000 1.120 335 R CA 1.342 57.441 56.100 -0.002 0.000 0.967 335 R CB 0.110 30.409 30.300 -0.002 0.000 0.862 335 R HN 0.058 nan 8.270 nan 0.000 0.436 336 K N -0.382 120.016 120.400 -0.002 0.000 2.155 336 K HA -0.026 4.295 4.320 0.001 0.000 0.203 336 K C 1.941 178.539 176.600 -0.002 0.000 1.052 336 K CA 0.872 57.158 56.287 -0.002 0.000 0.948 336 K CB 0.203 32.701 32.500 -0.002 0.000 0.728 336 K HN 0.011 nan 8.250 nan 0.000 0.448 337 V N 1.997 121.910 119.914 -0.002 0.000 2.239 337 V HA -0.244 3.877 4.120 0.001 0.000 0.242 337 V C 1.820 177.913 176.094 -0.002 0.000 1.038 337 V CA 1.697 63.996 62.300 -0.002 0.000 1.002 337 V CB -0.382 31.440 31.823 -0.002 0.000 0.641 337 V HN 0.342 nan 8.190 nan 0.000 0.449 338 N N -0.143 118.556 118.700 -0.002 0.000 2.109 338 N HA -0.185 4.556 4.740 0.001 0.000 0.188 338 N C 1.910 177.419 175.510 -0.001 0.000 1.034 338 N CA 1.552 54.601 53.050 -0.001 0.000 0.846 338 N CB -0.413 38.073 38.487 -0.001 0.000 1.010 338 N HN 0.545 nan 8.380 nan 0.000 0.425 339 Q N 0.336 120.136 119.800 -0.001 0.000 2.170 339 Q HA -0.092 4.248 4.340 0.001 0.000 0.203 339 Q C 1.341 177.341 176.000 -0.001 0.000 0.976 339 Q CA 1.147 56.949 55.803 -0.001 0.000 0.858 339 Q CB 0.288 29.025 28.738 -0.001 0.000 0.907 339 Q HN 0.359 nan 8.270 nan 0.000 0.433 340 Q N -0.491 119.308 119.800 -0.001 0.000 2.394 340 Q HA 0.104 4.444 4.340 0.001 0.000 0.218 340 Q C -0.177 175.822 176.000 -0.001 0.000 0.907 340 Q CA 0.422 56.224 55.803 -0.001 0.000 0.919 340 Q CB 0.857 29.594 28.738 -0.001 0.000 1.051 340 Q HN 0.284 nan 8.270 nan 0.000 0.538 341 D N 0.000 120.399 120.400 -0.001 0.000 6.856 341 D HA 0.000 4.640 4.640 0.001 0.000 0.175 341 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 341 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 341 D HN 0.000 nan 8.370 nan 0.000 0.683