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 1ww8_1_A DATA FIRST_RESID 2 DATA SEQUENCE IREKALEFHK NNFPGNGKIE VIPKVSLESR EELTLAYTPG VAEPCKEIAR DATA SEQUENCE DPGKVYEYTS KGNLVAVVSD GSRILGLGNI GPLAGLPVXE GKALLFKRFG DATA SEQUENCE GVDAFPIXIK EQEPNKFIDI VKAIAPTFGG INLEDIASPK CFYILERLRE DATA SEQUENCE ELDIPVFHDD QQGTAAVVLA GLLNALKVVG KKISEITLAL FGAGAAGFAT DATA SEQUENCE LRILTEAGVK PENVRVVELV NGKPRILTSD LDLEKLFPYR GWLLKKTNGE DATA SEQUENCE NIEGGPQEAL KDADVLISFT RPGPGVIKPQ WIEKXNEDAI VFPLANPVPE DATA SEQUENCE ILPEEAKKAG ARIVATGRSD YPNQINNLLG FPGIFRGALD VRARTITDSX DATA SEQUENCE IIAAAKAIAS IVEEPSEENI IPSPLNPIVY AREARAVAEE AXKEGVARTK DATA SEQUENCE VKGEWVEEHT IRLIEFYENV IAPINKKRRE YS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.118 176.117 0.002 0.000 1.063 2 I CA 0.000 61.297 61.300 -0.005 0.000 1.566 2 I CB 0.000 37.993 38.000 -0.012 0.000 1.214 3 R N 1.517 122.018 120.500 0.003 0.000 2.080 3 R HA -0.221 4.122 4.340 0.005 0.000 0.236 3 R C 1.934 178.245 176.300 0.019 0.000 1.137 3 R CA 2.615 58.717 56.100 0.004 0.000 0.943 3 R CB -0.237 30.064 30.300 0.002 0.000 0.846 3 R HN 0.698 nan 8.270 nan 0.000 0.431 4 E N 0.100 120.314 120.200 0.024 0.000 2.152 4 E HA -0.150 4.203 4.350 0.005 0.000 0.192 4 E C 1.704 178.341 176.600 0.062 0.000 0.983 4 E CA 1.096 57.519 56.400 0.038 0.000 0.818 4 E CB -0.044 29.675 29.700 0.031 0.000 0.758 4 E HN 0.269 nan 8.360 nan 0.000 0.467 5 K N 0.614 121.048 120.400 0.056 0.000 2.025 5 K HA -0.049 4.274 4.320 0.005 0.000 0.207 5 K C 2.327 179.007 176.600 0.133 0.000 1.049 5 K CA 1.218 57.553 56.287 0.080 0.000 0.933 5 K CB -0.260 32.262 32.500 0.038 0.000 0.714 5 K HN 0.244 nan 8.250 nan 0.000 0.438 6 A N 1.615 124.493 122.820 0.096 0.000 1.858 6 A HA -0.155 4.168 4.320 0.005 0.000 0.216 6 A C 2.152 179.880 177.584 0.240 0.000 1.190 6 A CA 1.326 53.450 52.037 0.147 0.000 0.617 6 A CB -0.774 18.246 19.000 0.033 0.000 0.827 6 A HN 0.158 nan 8.150 nan 0.000 0.443 7 L N -0.914 120.377 121.223 0.113 0.000 2.012 7 L HA -0.226 4.117 4.340 0.005 0.000 0.210 7 L C 2.695 179.669 176.870 0.174 0.000 1.073 7 L CA 1.987 56.887 54.840 0.099 0.000 0.748 7 L CB -0.617 41.470 42.059 0.047 0.000 0.891 7 L HN 0.593 nan 8.230 nan 0.000 0.431 8 E N -0.055 120.245 120.200 0.167 0.000 2.204 8 E HA -0.255 4.098 4.350 0.005 0.000 0.194 8 E C 2.101 178.818 176.600 0.195 0.000 0.989 8 E CA 0.898 57.388 56.400 0.151 0.000 0.824 8 E CB -0.031 29.743 29.700 0.122 0.000 0.756 8 E HN 0.415 nan 8.360 nan 0.000 0.477 9 F N 0.066 120.091 119.950 0.124 0.000 2.325 9 F HA -0.092 4.438 4.527 0.005 0.000 0.299 9 F C 1.493 177.320 175.800 0.045 0.000 1.090 9 F CA 1.306 59.360 58.000 0.090 0.000 1.392 9 F CB 0.136 39.198 39.000 0.104 0.000 1.053 9 F HN 0.100 nan 8.300 nan 0.000 0.521 10 H N -0.510 118.645 119.070 0.143 0.000 2.539 10 H HA 0.254 4.813 4.556 0.005 0.000 0.269 10 H C -0.039 175.288 175.328 -0.002 0.000 0.980 10 H CA 0.206 56.289 56.048 0.058 0.000 1.152 10 H CB 0.030 29.857 29.762 0.109 0.000 1.407 10 H HN 0.085 nan 8.280 nan 0.000 0.564 11 K N 0.970 121.425 120.400 0.093 0.000 2.221 11 K HA 0.225 4.548 4.320 0.005 0.000 0.243 11 K C -0.221 176.383 176.600 0.008 0.000 0.968 11 K CA -0.951 55.366 56.287 0.050 0.000 0.846 11 K CB 1.288 33.825 32.500 0.063 0.000 1.141 11 K HN 0.099 nan 8.250 nan 0.000 0.434 12 N N 2.558 121.269 118.700 0.019 0.000 2.641 12 N HA -0.175 4.568 4.740 0.005 0.000 0.267 12 N C -1.338 174.182 175.510 0.017 0.000 1.087 12 N CA 0.464 53.534 53.050 0.034 0.000 0.731 12 N CB -0.954 37.558 38.487 0.042 0.000 0.886 12 N HN 0.625 nan 8.380 nan 0.000 0.547 13 N N 1.118 119.820 118.700 0.002 0.000 2.791 13 N HA 0.116 4.859 4.740 0.005 0.000 0.265 13 N C -0.211 175.323 175.510 0.040 0.000 1.580 13 N CA -0.406 52.636 53.050 -0.014 0.000 0.809 13 N CB 0.045 38.464 38.487 -0.112 0.000 1.178 13 N HN 0.269 nan 8.380 nan 0.000 0.499 14 F N 3.498 123.430 119.950 -0.029 0.000 2.480 14 F HA -0.098 4.432 4.527 0.005 0.000 0.409 14 F C -1.519 174.244 175.800 -0.062 0.000 0.979 14 F CA -0.273 57.712 58.000 -0.025 0.000 1.184 14 F CB 0.519 39.530 39.000 0.019 0.000 0.925 14 F HN 0.277 nan 8.300 nan 0.000 0.543 15 P HA 0.360 nan 4.420 nan 0.000 0.285 15 P C 0.284 177.351 177.300 -0.389 0.000 1.259 15 P CA 0.664 63.203 63.100 -0.935 0.000 0.794 15 P CB 1.348 32.541 31.700 -0.844 0.000 0.940 16 G N 4.141 112.767 108.800 -0.289 0.000 2.539 16 G HA2 -0.232 3.731 3.960 0.005 0.000 0.256 16 G HA3 -0.232 3.731 3.960 0.005 0.000 0.256 16 G C -0.216 174.648 174.900 -0.060 0.000 1.233 16 G CA -0.298 44.729 45.100 -0.123 0.000 0.936 16 G HN 0.658 nan 8.290 nan 0.000 0.571 17 N N 0.927 119.602 118.700 -0.040 0.000 2.879 17 N HA 0.644 5.387 4.740 0.005 0.000 0.329 17 N C 0.705 176.200 175.510 -0.025 0.000 1.337 17 N CA 0.816 53.856 53.050 -0.017 0.000 0.844 17 N CB 0.738 39.233 38.487 0.013 0.000 1.236 17 N HN 2.350 nan 8.380 nan 0.000 0.601 18 G N 0.074 108.873 108.800 -0.001 0.000 2.760 18 G HA2 -0.233 3.730 3.960 0.005 0.000 0.246 18 G HA3 -0.233 3.730 3.960 0.005 0.000 0.246 18 G C -0.321 174.535 174.900 -0.074 0.000 1.359 18 G CA -0.038 45.060 45.100 -0.004 0.000 0.861 18 G HN 0.567 nan 8.290 nan 0.000 0.541 19 K N -0.623 119.738 120.400 -0.066 0.000 2.438 19 K HA 0.351 4.674 4.320 0.005 0.000 0.206 19 K C 0.988 177.565 176.600 -0.038 0.000 1.081 19 K CA 0.628 56.861 56.287 -0.090 0.000 1.053 19 K CB 0.720 33.166 32.500 -0.090 0.000 0.908 19 K HN 0.711 nan 8.250 nan 0.000 0.556 20 I N -1.869 118.689 120.570 -0.020 0.000 2.846 20 I HA 0.526 4.699 4.170 0.005 0.000 0.307 20 I C -1.020 175.112 176.117 0.024 0.000 1.053 20 I CA -0.850 60.459 61.300 0.014 0.000 1.050 20 I CB 2.193 40.208 38.000 0.025 0.000 1.239 20 I HN -0.130 nan 8.210 nan 0.000 0.439 21 E N 3.257 123.487 120.200 0.048 0.000 2.383 21 E HA 0.660 5.013 4.350 0.005 0.000 0.275 21 E C -2.004 174.639 176.600 0.073 0.000 0.918 21 E CA -0.847 55.576 56.400 0.039 0.000 0.764 21 E CB 2.840 32.538 29.700 -0.003 0.000 1.252 21 E HN 0.584 nan 8.360 nan 0.000 0.449 22 V N 4.816 124.763 119.914 0.056 0.000 2.448 22 V HA 0.494 4.617 4.120 0.005 0.000 0.295 22 V C -0.026 176.071 176.094 0.005 0.000 1.025 22 V CA -0.524 61.800 62.300 0.041 0.000 0.859 22 V CB 0.938 32.770 31.823 0.014 0.000 0.988 22 V HN 0.601 nan 8.190 nan 0.000 0.431 23 I N 2.943 123.518 120.570 0.009 0.000 2.934 23 I HA 0.841 5.014 4.170 0.005 0.000 0.306 23 I C -2.646 173.472 176.117 0.002 0.000 1.110 23 I CA -2.434 58.866 61.300 -0.000 0.000 1.019 23 I CB 2.016 40.020 38.000 0.006 0.000 1.227 23 I HN 0.375 nan 8.210 nan 0.000 0.434 24 P HA 0.380 nan 4.420 nan 0.000 0.274 24 P C -0.615 176.697 177.300 0.019 0.000 1.231 24 P CA -0.583 62.517 63.100 -0.000 0.000 0.790 24 P CB 0.729 32.426 31.700 -0.005 0.000 0.951 25 K N 0.111 120.524 120.400 0.022 0.000 2.358 25 K HA 0.210 4.533 4.320 0.005 0.000 0.200 25 K C 0.223 176.841 176.600 0.030 0.000 1.030 25 K CA -0.016 56.292 56.287 0.035 0.000 1.097 25 K CB 0.525 33.043 32.500 0.029 0.000 0.862 25 K HN 0.373 nan 8.250 nan 0.000 0.534 26 V N -2.556 117.372 119.914 0.023 0.000 2.960 26 V HA 0.460 4.583 4.120 0.005 0.000 0.315 26 V C -0.006 176.100 176.094 0.019 0.000 1.087 26 V CA -1.119 61.194 62.300 0.022 0.000 0.982 26 V CB 1.853 33.688 31.823 0.021 0.000 1.039 26 V HN -0.039 nan 8.190 nan 0.000 0.437 27 S N 1.660 117.371 115.700 0.020 0.000 2.576 27 S HA 0.565 5.038 4.470 0.005 0.000 0.276 27 S C -0.100 174.508 174.600 0.014 0.000 1.339 27 S CA -0.307 57.903 58.200 0.017 0.000 1.039 27 S CB -0.030 63.180 63.200 0.017 0.000 0.902 27 S HN 0.748 nan 8.310 nan 0.000 0.516 28 L N 4.114 125.343 121.223 0.010 0.000 2.980 28 L HA 0.342 4.685 4.340 0.005 0.000 0.314 28 L C 0.579 177.453 176.870 0.007 0.000 1.303 28 L CA -0.253 54.592 54.840 0.008 0.000 0.785 28 L CB 0.502 42.563 42.059 0.003 0.000 1.190 28 L HN 0.546 nan 8.230 nan 0.000 0.567 29 E N 0.179 120.384 120.200 0.009 0.000 2.201 29 E HA 0.098 4.451 4.350 0.005 0.000 0.193 29 E C 1.066 177.671 176.600 0.008 0.000 0.957 29 E CA 0.456 56.861 56.400 0.008 0.000 0.858 29 E CB 0.493 30.198 29.700 0.009 0.000 0.816 29 E HN 0.440 nan 8.360 nan 0.000 0.475 30 S N 0.005 115.711 115.700 0.010 0.000 2.693 30 S HA 0.384 4.857 4.470 0.005 0.000 0.276 30 S C 0.988 175.595 174.600 0.011 0.000 1.192 30 S CA -0.699 57.507 58.200 0.009 0.000 0.994 30 S CB 2.140 65.345 63.200 0.009 0.000 1.012 30 S HN -0.084 nan 8.310 nan 0.000 0.550 31 R N 0.449 120.956 120.500 0.010 0.000 2.092 31 R HA -0.070 4.273 4.340 0.005 0.000 0.231 31 R C 2.338 178.646 176.300 0.013 0.000 1.119 31 R CA 1.604 57.711 56.100 0.013 0.000 0.970 31 R CB -0.391 29.915 30.300 0.010 0.000 0.864 31 R HN 0.911 nan 8.270 nan 0.000 0.440 32 E N 1.204 121.410 120.200 0.009 0.000 2.118 32 E HA -0.227 4.127 4.350 0.005 0.000 0.195 32 E C 1.468 178.074 176.600 0.011 0.000 0.992 32 E CA 1.344 57.749 56.400 0.007 0.000 0.804 32 E CB 0.154 29.857 29.700 0.005 0.000 0.741 32 E HN 0.384 nan 8.360 nan 0.000 0.458 33 E N 0.253 120.461 120.200 0.013 0.000 2.153 33 E HA -0.166 4.187 4.350 0.005 0.000 0.194 33 E C 2.211 178.826 176.600 0.024 0.000 0.988 33 E CA 0.863 57.273 56.400 0.016 0.000 0.811 33 E CB -0.033 29.676 29.700 0.015 0.000 0.746 33 E HN 0.384 nan 8.360 nan 0.000 0.466 34 L N 0.775 122.015 121.223 0.028 0.000 2.217 34 L HA -0.081 4.262 4.340 0.005 0.000 0.211 34 L C 2.605 179.513 176.870 0.063 0.000 1.107 34 L CA 1.348 56.216 54.840 0.046 0.000 0.783 34 L CB -0.578 41.506 42.059 0.042 0.000 0.919 34 L HN 0.267 nan 8.230 nan 0.000 0.442 35 T N -3.601 110.974 114.554 0.035 0.000 3.129 35 T HA 0.102 4.455 4.350 0.005 0.000 0.251 35 T C 1.587 176.288 174.700 0.001 0.000 1.117 35 T CA 0.205 62.315 62.100 0.016 0.000 1.034 35 T CB 0.078 68.945 68.868 -0.001 0.000 0.968 35 T HN 0.210 nan 8.240 nan 0.000 0.526 36 L N -0.046 121.184 121.223 0.013 0.000 2.316 36 L HA 0.436 4.779 4.340 0.005 0.000 0.207 36 L C 3.110 179.991 176.870 0.017 0.000 1.070 36 L CA 0.704 55.545 54.840 0.002 0.000 0.820 36 L CB -0.453 41.609 42.059 0.005 0.000 0.992 36 L HN 0.314 nan 8.230 nan 0.000 0.466 37 A N -0.947 121.900 122.820 0.045 0.000 1.929 37 A HA -0.127 4.196 4.320 0.005 0.000 0.216 37 A C 1.202 178.870 177.584 0.140 0.000 1.176 37 A CA 1.366 53.444 52.037 0.069 0.000 0.628 37 A CB -0.194 18.841 19.000 0.059 0.000 0.816 37 A HN 0.334 nan 8.150 nan 0.000 0.444 38 Y N 0.122 120.405 120.300 -0.027 0.000 3.258 38 Y HA 0.425 4.978 4.550 0.005 0.000 0.311 38 Y C 0.801 176.682 175.900 -0.032 0.000 1.587 38 Y CA -0.592 57.489 58.100 -0.031 0.000 0.925 38 Y CB 0.087 38.530 38.460 -0.028 0.000 1.323 38 Y HN 0.108 nan 8.280 nan 0.000 0.719 39 T N 1.783 115.924 114.554 -0.688 0.000 2.930 39 T HA 0.206 4.559 4.350 0.005 0.000 0.306 39 T C -2.055 172.541 174.700 -0.174 0.000 1.045 39 T CA -0.952 60.868 62.100 -0.467 0.000 1.134 39 T CB 1.075 69.617 68.868 -0.543 0.000 0.961 39 T HN 0.517 nan 8.240 nan 0.000 0.545 40 P HA 0.185 nan 4.420 nan 0.000 0.259 40 P C 1.721 178.941 177.300 -0.134 0.000 1.233 40 P CA 0.174 63.181 63.100 -0.155 0.000 0.827 40 P CB -0.194 31.442 31.700 -0.107 0.000 1.154 41 G N 1.445 110.185 108.800 -0.100 0.000 2.513 41 G HA2 -0.299 3.664 3.960 0.005 0.000 0.219 41 G HA3 -0.299 3.664 3.960 0.005 0.000 0.219 41 G C 1.602 176.441 174.900 -0.102 0.000 1.160 41 G CA 0.942 45.992 45.100 -0.083 0.000 0.767 41 G HN 0.254 nan 8.290 nan 0.000 0.571 42 V N 1.381 121.231 119.914 -0.108 0.000 2.794 42 V HA -0.072 4.051 4.120 0.005 0.000 0.260 42 V C 3.062 179.080 176.094 -0.128 0.000 1.103 42 V CA 2.222 64.460 62.300 -0.102 0.000 1.125 42 V CB -0.628 31.147 31.823 -0.081 0.000 0.702 42 V HN 0.489 nan 8.190 nan 0.000 0.494 43 A N -0.653 122.082 122.820 -0.143 0.000 2.019 43 A HA -0.152 4.171 4.320 0.005 0.000 0.219 43 A C 2.075 179.581 177.584 -0.129 0.000 1.164 43 A CA 1.551 53.509 52.037 -0.130 0.000 0.644 43 A CB -0.366 18.559 19.000 -0.124 0.000 0.805 43 A HN 0.609 nan 8.150 nan 0.000 0.449 44 E N -0.073 120.042 120.200 -0.143 0.000 2.051 44 E HA -0.125 4.228 4.350 0.005 0.000 0.192 44 E C -0.329 176.117 176.600 -0.257 0.000 0.991 44 E CA 1.610 57.907 56.400 -0.171 0.000 0.799 44 E CB -1.638 27.966 29.700 -0.161 0.000 0.748 44 E HN 0.560 nan 8.360 nan 0.000 0.449 45 P HA -0.045 nan 4.420 nan 0.000 0.219 45 P C 1.410 178.558 177.300 -0.254 0.000 1.150 45 P CA 0.874 63.663 63.100 -0.518 0.000 0.814 45 P CB -0.096 31.327 31.700 -0.463 0.000 0.787 46 C N 0.634 119.841 119.300 -0.155 0.000 2.413 46 C HA -0.110 4.353 4.460 0.005 0.000 0.276 46 C C 2.742 177.685 174.990 -0.077 0.000 1.236 46 C CA 1.186 60.150 59.018 -0.091 0.000 1.735 46 C CB -1.410 26.282 27.740 -0.081 0.000 2.031 46 C HN 0.290 nan 8.230 nan 0.000 0.474 47 K N 0.413 120.757 120.400 -0.093 0.000 2.063 47 K HA -0.147 4.176 4.320 0.005 0.000 0.208 47 K C 2.017 178.585 176.600 -0.054 0.000 1.048 47 K CA 1.230 57.476 56.287 -0.069 0.000 0.928 47 K CB -0.193 32.263 32.500 -0.074 0.000 0.713 47 K HN 0.481 nan 8.250 nan 0.000 0.442 48 E N 0.948 121.099 120.200 -0.081 0.000 2.058 48 E HA -0.174 4.179 4.350 0.005 0.000 0.194 48 E C 2.041 178.663 176.600 0.038 0.000 0.997 48 E CA 1.214 57.600 56.400 -0.022 0.000 0.801 48 E CB -0.251 29.421 29.700 -0.046 0.000 0.746 48 E HN 0.390 nan 8.360 nan 0.000 0.450 49 I N 0.835 121.426 120.570 0.036 0.000 2.493 49 I HA -0.185 3.988 4.170 0.005 0.000 0.254 49 I C 2.357 178.487 176.117 0.021 0.000 1.160 49 I CA 0.884 62.216 61.300 0.052 0.000 1.445 49 I CB -0.313 37.714 38.000 0.045 0.000 1.086 49 I HN -0.032 nan 8.210 nan 0.000 0.433 50 A N 1.009 123.829 122.820 0.001 0.000 1.970 50 A HA -0.083 4.240 4.320 0.005 0.000 0.216 50 A C 2.389 179.974 177.584 0.003 0.000 1.170 50 A CA 0.971 53.006 52.037 -0.004 0.000 0.645 50 A CB -0.324 18.667 19.000 -0.016 0.000 0.816 50 A HN 0.315 nan 8.150 nan 0.000 0.447 51 R N -1.066 119.438 120.500 0.006 0.000 2.100 51 R HA 0.030 4.373 4.340 0.005 0.000 0.220 51 R C -0.316 175.996 176.300 0.021 0.000 1.091 51 R CA 1.149 57.254 56.100 0.010 0.000 0.986 51 R CB 0.106 30.410 30.300 0.007 0.000 0.888 51 R HN 0.402 nan 8.270 nan 0.000 0.444 52 D N -0.393 120.028 120.400 0.034 0.000 2.330 52 D HA 0.132 4.775 4.640 0.005 0.000 0.249 52 D C -1.992 174.342 176.300 0.056 0.000 1.306 52 D CA -2.190 51.836 54.000 0.044 0.000 0.956 52 D CB 1.470 42.301 40.800 0.052 0.000 1.261 52 D HN -0.200 nan 8.370 nan 0.000 0.544 53 P HA -0.118 nan 4.420 nan 0.000 0.220 53 P C 1.397 178.741 177.300 0.072 0.000 1.144 53 P CA 0.864 63.991 63.100 0.045 0.000 0.800 53 P CB 0.261 31.982 31.700 0.035 0.000 0.772 54 G N 0.562 109.420 108.800 0.096 0.000 2.470 54 G HA2 -0.194 3.769 3.960 0.005 0.000 0.220 54 G HA3 -0.194 3.769 3.960 0.005 0.000 0.220 54 G C 1.579 176.578 174.900 0.165 0.000 1.121 54 G CA 0.301 45.492 45.100 0.153 0.000 0.766 54 G HN 0.194 nan 8.290 nan 0.000 0.553 55 K N 0.553 121.020 120.400 0.112 0.000 2.515 55 K HA 0.059 4.382 4.320 0.005 0.000 0.196 55 K C 2.304 178.952 176.600 0.079 0.000 1.038 55 K CA 0.153 56.502 56.287 0.103 0.000 0.967 55 K CB -0.391 32.242 32.500 0.223 0.000 0.780 55 K HN 0.289 nan 8.250 nan 0.000 0.483 56 V N 0.542 120.476 119.914 0.034 0.000 2.392 56 V HA -0.271 3.852 4.120 0.005 0.000 0.249 56 V C 1.475 177.460 176.094 -0.183 0.000 1.059 56 V CA 1.646 63.895 62.300 -0.085 0.000 1.051 56 V CB -0.398 31.294 31.823 -0.218 0.000 0.658 56 V HN 0.236 nan 8.190 nan 0.000 0.455 57 Y N 0.150 120.424 120.300 -0.044 0.000 2.497 57 Y HA -0.027 4.526 4.550 0.005 0.000 0.292 57 Y C 2.547 178.357 175.900 -0.149 0.000 1.137 57 Y CA 1.284 59.344 58.100 -0.066 0.000 1.285 57 Y CB -0.032 38.398 38.460 -0.051 0.000 0.991 57 Y HN 0.317 nan 8.280 nan 0.000 0.556 58 E N -1.469 118.630 120.200 -0.168 0.000 2.250 58 E HA -0.054 4.299 4.350 0.005 0.000 0.192 58 E C 0.499 176.674 176.600 -0.708 0.000 0.986 58 E CA 0.955 57.040 56.400 -0.526 0.000 0.849 58 E CB -0.035 29.136 29.700 -0.882 0.000 0.797 58 E HN 0.577 nan 8.360 nan 0.000 0.482 59 Y N -0.397 119.901 120.300 -0.004 0.000 2.527 59 Y HA 0.161 4.714 4.550 0.005 0.000 0.247 59 Y C 0.956 176.835 175.900 -0.035 0.000 1.138 59 Y CA -0.274 57.815 58.100 -0.018 0.000 1.228 59 Y CB 0.512 38.958 38.460 -0.023 0.000 1.252 59 Y HN -0.121 nan 8.280 nan 0.000 0.531 60 T N -4.251 110.324 114.554 0.035 0.000 2.773 60 T HA 0.393 4.746 4.350 0.005 0.000 0.278 60 T C 0.721 175.401 174.700 -0.033 0.000 1.011 60 T CA -0.571 61.521 62.100 -0.014 0.000 1.014 60 T CB 1.565 70.392 68.868 -0.068 0.000 1.293 60 T HN -0.165 nan 8.240 nan 0.000 0.554 61 S N -0.520 115.149 115.700 -0.052 0.000 2.605 61 S HA 0.161 4.634 4.470 0.005 0.000 0.217 61 S C 1.650 176.230 174.600 -0.033 0.000 0.958 61 S CA -0.330 57.852 58.200 -0.029 0.000 0.919 61 S CB -0.315 62.863 63.200 -0.036 0.000 0.780 61 S HN 0.754 nan 8.310 nan 0.000 0.507 62 K N 2.157 122.500 120.400 -0.095 0.000 2.059 62 K HA -0.175 4.148 4.320 0.005 0.000 0.212 62 K C 2.179 178.812 176.600 0.055 0.000 1.050 62 K CA 1.706 57.928 56.287 -0.110 0.000 0.927 62 K CB -0.695 31.623 32.500 -0.303 0.000 0.714 62 K HN 0.416 nan 8.250 nan 0.000 0.447 63 G N 0.314 109.205 108.800 0.152 0.000 2.485 63 G HA2 -0.290 3.673 3.960 0.005 0.000 0.221 63 G HA3 -0.290 3.673 3.960 0.005 0.000 0.221 63 G C 1.254 176.298 174.900 0.240 0.000 1.115 63 G CA 1.313 46.622 45.100 0.348 0.000 0.751 63 G HN 0.423 nan 8.290 nan 0.000 0.567 64 N N -1.068 117.733 118.700 0.167 0.000 2.200 64 N HA 0.225 4.968 4.740 0.005 0.000 0.224 64 N C -0.226 175.355 175.510 0.117 0.000 1.179 64 N CA -0.234 52.908 53.050 0.153 0.000 0.877 64 N CB 0.167 38.738 38.487 0.141 0.000 1.072 64 N HN 0.109 nan 8.380 nan 0.000 0.519 65 L N 0.977 122.274 121.223 0.123 0.000 2.275 65 L HA 0.519 4.862 4.340 0.005 0.000 0.288 65 L C -0.760 176.236 176.870 0.211 0.000 1.046 65 L CA -0.735 54.194 54.840 0.148 0.000 0.805 65 L CB 1.633 43.756 42.059 0.106 0.000 1.193 65 L HN -0.200 nan 8.230 nan 0.000 0.426 66 V N 2.919 122.865 119.914 0.054 0.000 2.588 66 V HA 0.561 4.684 4.120 0.005 0.000 0.304 66 V C 0.024 175.912 176.094 -0.342 0.000 1.042 66 V CA -0.687 61.489 62.300 -0.208 0.000 0.877 66 V CB 1.922 33.334 31.823 -0.686 0.000 0.996 66 V HN 0.814 nan 8.190 nan 0.000 0.425 67 A N 4.529 126.959 122.820 -0.650 0.000 2.276 67 A HA 0.693 5.016 4.320 0.005 0.000 0.300 67 A C -0.394 176.915 177.584 -0.459 0.000 1.235 67 A CA -0.371 51.179 52.037 -0.812 0.000 0.867 67 A CB 0.767 18.806 19.000 -1.602 0.000 1.137 67 A HN 0.713 nan 8.150 nan 0.000 0.527 68 V N 4.692 124.424 119.914 -0.304 0.000 2.353 68 V HA 0.222 4.345 4.120 0.005 0.000 0.264 68 V C 0.008 176.026 176.094 -0.127 0.000 1.049 68 V CA -0.176 62.019 62.300 -0.174 0.000 0.896 68 V CB 0.649 32.414 31.823 -0.097 0.000 1.025 68 V HN 0.593 nan 8.190 nan 0.000 0.475 69 V N 4.482 124.348 119.914 -0.081 0.000 2.483 69 V HA 0.756 4.879 4.120 0.005 0.000 0.295 69 V C 0.127 176.266 176.094 0.076 0.000 1.035 69 V CA -0.006 62.279 62.300 -0.026 0.000 0.896 69 V CB 1.821 33.618 31.823 -0.044 0.000 0.986 69 V HN 0.858 nan 8.190 nan 0.000 0.447 70 S N 1.407 117.170 115.700 0.105 0.000 2.565 70 S HA 0.419 4.892 4.470 0.005 0.000 0.269 70 S C -0.490 174.224 174.600 0.190 0.000 1.153 70 S CA -0.258 58.024 58.200 0.136 0.000 0.835 70 S CB 2.069 65.302 63.200 0.054 0.000 1.122 70 S HN 0.940 nan 8.310 nan 0.000 0.462 71 D N 0.657 121.159 120.400 0.170 0.000 2.433 71 D HA 0.219 4.862 4.640 0.005 0.000 0.211 71 D C 1.116 177.455 176.300 0.065 0.000 1.114 71 D CA 0.654 54.753 54.000 0.166 0.000 0.837 71 D CB -0.117 40.795 40.800 0.187 0.000 0.984 71 D HN 1.269 nan 8.370 nan 0.000 0.505 72 G N 1.262 110.084 108.800 0.037 0.000 2.198 72 G HA2 -0.348 3.615 3.960 0.005 0.000 0.260 72 G HA3 -0.348 3.615 3.960 0.005 0.000 0.260 72 G C 0.979 175.882 174.900 0.005 0.000 1.025 72 G CA 0.873 45.984 45.100 0.018 0.000 0.769 72 G HN 0.605 nan 8.290 nan 0.000 0.507 73 S N -1.340 114.352 115.700 -0.013 0.000 2.470 73 S HA 0.204 4.677 4.470 0.005 0.000 0.225 73 S C 1.197 175.786 174.600 -0.017 0.000 1.006 73 S CA 1.049 59.235 58.200 -0.023 0.000 0.934 73 S CB 0.369 63.535 63.200 -0.058 0.000 0.778 73 S HN 0.728 nan 8.310 nan 0.000 0.517 74 R N 0.752 121.243 120.500 -0.014 0.000 2.684 74 R HA 0.337 4.680 4.340 0.005 0.000 0.252 74 R C -1.458 174.845 176.300 0.005 0.000 1.628 74 R CA -0.393 55.705 56.100 -0.003 0.000 1.622 74 R CB 0.113 30.408 30.300 -0.008 0.000 1.418 74 R HN 0.204 nan 8.270 nan 0.000 0.697 75 I N 5.057 125.632 120.570 0.007 0.000 2.363 75 I HA 0.065 4.238 4.170 0.005 0.000 0.292 75 I C 1.539 177.663 176.117 0.012 0.000 1.075 75 I CA 0.402 61.708 61.300 0.010 0.000 1.333 75 I CB -0.118 37.887 38.000 0.009 0.000 1.415 75 I HN 0.691 nan 8.210 nan 0.000 0.502 76 L N 5.274 126.505 121.223 0.013 0.000 5.704 76 L HA -0.335 4.008 4.340 0.005 0.000 0.053 76 L C 1.460 178.342 176.870 0.019 0.000 2.571 76 L CA 1.620 56.469 54.840 0.016 0.000 1.641 76 L CB -1.536 40.533 42.059 0.016 0.000 2.792 76 L HN 0.699 nan 8.230 nan 0.000 0.961 77 G N -1.059 107.753 108.800 0.020 0.000 3.453 77 G HA2 0.456 4.419 3.960 0.005 0.000 0.263 77 G HA3 0.456 4.419 3.960 0.005 0.000 0.263 77 G C 0.937 175.848 174.900 0.019 0.000 1.060 77 G CA -0.032 45.082 45.100 0.023 0.000 0.793 77 G HN 0.308 nan 8.290 nan 0.000 0.532 78 L N 0.170 121.402 121.223 0.014 0.000 2.509 78 L HA 0.267 4.610 4.340 0.005 0.000 0.222 78 L C 1.771 178.648 176.870 0.012 0.000 1.123 78 L CA 0.539 55.386 54.840 0.011 0.000 0.856 78 L CB -0.402 41.661 42.059 0.007 0.000 0.985 78 L HN 0.367 nan 8.230 nan 0.000 0.456 79 G N 0.857 109.666 108.800 0.014 0.000 2.593 79 G HA2 -0.318 3.645 3.960 0.005 0.000 0.237 79 G HA3 -0.318 3.645 3.960 0.005 0.000 0.237 79 G C -0.058 174.847 174.900 0.009 0.000 1.312 79 G CA -0.228 44.880 45.100 0.013 0.000 0.896 79 G HN 0.265 nan 8.290 nan 0.000 0.574 80 N N 1.566 120.270 118.700 0.008 0.000 2.406 80 N HA 0.242 4.985 4.740 0.005 0.000 0.269 80 N C 1.333 176.848 175.510 0.008 0.000 1.210 80 N CA 0.532 53.586 53.050 0.005 0.000 0.966 80 N CB -0.468 38.022 38.487 0.005 0.000 1.293 80 N HN 0.939 nan 8.380 nan 0.000 0.491 81 I N 0.079 120.654 120.570 0.008 0.000 4.009 81 I HA 0.453 4.626 4.170 0.005 0.000 0.331 81 I C 0.757 176.880 176.117 0.010 0.000 1.462 81 I CA -0.524 60.781 61.300 0.008 0.000 1.117 81 I CB 0.026 38.030 38.000 0.006 0.000 1.091 81 I HN 0.365 nan 8.210 nan 0.000 0.410 82 G N 2.921 111.729 108.800 0.014 0.000 2.781 82 G HA2 -0.178 3.785 3.960 0.005 0.000 0.683 82 G HA3 -0.178 3.785 3.960 0.005 0.000 0.683 82 G C -2.031 172.881 174.900 0.020 0.000 1.390 82 G CA -0.204 44.907 45.100 0.019 0.000 0.850 82 G HN 0.151 nan 8.290 nan 0.000 0.557 83 P HA -0.011 nan 4.420 nan 0.000 0.221 83 P C 1.987 179.294 177.300 0.012 0.000 1.150 83 P CA 0.886 64.000 63.100 0.024 0.000 0.800 83 P CB 0.231 31.949 31.700 0.030 0.000 0.787 84 L N 0.691 121.920 121.223 0.011 0.000 2.022 84 L HA 0.077 4.420 4.340 0.005 0.000 0.204 84 L C 2.830 179.702 176.870 0.003 0.000 1.076 84 L CA 1.985 56.829 54.840 0.006 0.000 0.749 84 L CB -1.891 40.172 42.059 0.007 0.000 0.903 84 L HN -0.106 nan 8.230 nan 0.000 0.439 85 A N -0.907 121.915 122.820 0.004 0.000 2.131 85 A HA -0.058 4.265 4.320 0.005 0.000 0.220 85 A C 2.077 179.661 177.584 0.000 0.000 1.158 85 A CA 1.498 53.535 52.037 -0.000 0.000 0.665 85 A CB -1.074 17.926 19.000 0.000 0.000 0.795 85 A HN 0.484 nan 8.150 nan 0.000 0.460 86 G N -1.340 107.463 108.800 0.004 0.000 3.088 86 G HA2 0.219 4.182 3.960 0.005 0.000 0.217 86 G HA3 0.219 4.182 3.960 0.005 0.000 0.217 86 G C 1.155 176.057 174.900 0.004 0.000 1.159 86 G CA 0.535 45.639 45.100 0.006 0.000 0.760 86 G HN 0.388 nan 8.290 nan 0.000 0.550 87 L N 1.590 122.812 121.223 -0.001 0.000 2.083 87 L HA 0.108 4.451 4.340 0.005 0.000 0.209 87 L C -0.134 176.742 176.870 0.009 0.000 1.083 87 L CA 1.737 56.570 54.840 -0.012 0.000 0.752 87 L CB -0.748 41.300 42.059 -0.018 0.000 0.899 87 L HN 0.020 nan 8.230 nan 0.000 0.433 88 P HA -0.081 nan 4.420 nan 0.000 0.218 88 P C 0.828 178.189 177.300 0.101 0.000 1.149 88 P CA 0.737 63.896 63.100 0.097 0.000 0.817 88 P CB 0.006 31.742 31.700 0.060 0.000 0.785 92 G N 1.850 110.700 108.800 0.083 0.000 2.402 92 G HA2 -0.295 3.668 3.960 0.005 0.000 0.216 92 G HA3 -0.295 3.668 3.960 0.005 0.000 0.216 92 G C 1.537 176.505 174.900 0.113 0.000 1.162 92 G CA 1.545 46.711 45.100 0.110 0.000 0.777 92 G HN -0.019 nan 8.290 nan 0.000 0.539 93 K N 1.159 121.611 120.400 0.087 0.000 2.026 93 K HA 0.092 4.415 4.320 0.005 0.000 0.208 93 K C 2.698 179.426 176.600 0.214 0.000 1.048 93 K CA 1.607 57.944 56.287 0.082 0.000 0.929 93 K CB -0.730 31.775 32.500 0.008 0.000 0.713 93 K HN 0.161 nan 8.250 nan 0.000 0.439 94 A N 0.233 123.171 122.820 0.196 0.000 1.978 94 A HA -0.125 4.199 4.320 0.005 0.000 0.220 94 A C 2.032 179.764 177.584 0.246 0.000 1.170 94 A CA 1.438 53.617 52.037 0.238 0.000 0.636 94 A CB -0.601 18.441 19.000 0.071 0.000 0.810 94 A HN 0.295 nan 8.150 nan 0.000 0.448 95 L N -0.484 120.845 121.223 0.175 0.000 2.017 95 L HA -0.123 4.220 4.340 0.005 0.000 0.208 95 L C 2.476 179.425 176.870 0.132 0.000 1.073 95 L CA 1.550 56.473 54.840 0.138 0.000 0.745 95 L CB -0.652 41.476 42.059 0.115 0.000 0.894 95 L HN 0.398 nan 8.230 nan 0.000 0.432 96 L N -2.637 118.711 121.223 0.208 0.000 2.141 96 L HA -0.217 4.126 4.340 0.005 0.000 0.209 96 L C 2.415 179.434 176.870 0.249 0.000 1.094 96 L CA 0.841 55.842 54.840 0.268 0.000 0.763 96 L CB -0.570 41.700 42.059 0.351 0.000 0.908 96 L HN 0.133 nan 8.230 nan 0.000 0.437 97 F N 0.856 120.958 119.950 0.253 0.000 2.091 97 F HA -0.301 4.229 4.527 0.005 0.000 0.299 97 F C 2.662 178.479 175.800 0.028 0.000 1.103 97 F CA 1.887 59.995 58.000 0.180 0.000 1.228 97 F CB -0.310 38.757 39.000 0.112 0.000 0.984 97 F HN -0.042 nan 8.300 nan 0.000 0.477 98 K N 0.422 120.948 120.400 0.211 0.000 2.001 98 K HA -0.174 4.149 4.320 0.005 0.000 0.208 98 K C 2.198 178.686 176.600 -0.186 0.000 1.048 98 K CA 1.352 57.683 56.287 0.074 0.000 0.932 98 K CB -0.328 32.250 32.500 0.130 0.000 0.715 98 K HN -0.083 nan 8.250 nan 0.000 0.437 99 R N -0.707 119.513 120.500 -0.466 0.000 2.096 99 R HA -0.023 4.320 4.340 0.005 0.000 0.235 99 R C 1.647 177.330 176.300 -1.029 0.000 1.127 99 R CA 1.792 57.233 56.100 -1.099 0.000 0.968 99 R CB -0.441 29.120 30.300 -1.233 0.000 0.861 99 R HN 0.303 nan 8.270 nan 0.000 0.440 100 F N -2.634 117.050 119.950 -0.444 0.000 2.678 100 F HA 0.401 4.931 4.527 0.005 0.000 0.291 100 F C 1.969 177.381 175.800 -0.647 0.000 1.123 100 F CA 0.610 58.205 58.000 -0.675 0.000 1.395 100 F CB 0.308 38.707 39.000 -1.002 0.000 1.121 100 F HN 0.178 nan 8.300 nan 0.000 0.592 101 G N -1.385 107.298 108.800 -0.195 0.000 3.079 101 G HA2 0.364 4.327 3.960 0.005 0.000 0.233 101 G HA3 0.364 4.327 3.960 0.005 0.000 0.233 101 G C 1.374 176.268 174.900 -0.011 0.000 1.062 101 G CA 0.239 45.298 45.100 -0.067 0.000 0.809 101 G HN 0.461 nan 8.290 nan 0.000 0.535 102 G N -0.352 108.435 108.800 -0.022 0.000 2.160 102 G HA2 -0.221 3.742 3.960 0.005 0.000 0.251 102 G HA3 -0.221 3.742 3.960 0.005 0.000 0.251 102 G C 0.135 175.078 174.900 0.072 0.000 1.008 102 G CA 0.317 45.429 45.100 0.020 0.000 0.724 102 G HN 0.793 nan 8.290 nan 0.000 0.514 103 V N 0.947 120.935 119.914 0.123 0.000 2.439 103 V HA 0.310 4.433 4.120 0.005 0.000 0.282 103 V C 0.180 176.331 176.094 0.095 0.000 1.039 103 V CA -0.899 61.476 62.300 0.125 0.000 0.913 103 V CB 1.697 33.618 31.823 0.164 0.000 0.983 103 V HN 0.267 nan 8.190 nan 0.000 0.460 104 D N 4.629 125.074 120.400 0.074 0.000 2.435 104 D HA 0.380 5.023 4.640 0.005 0.000 0.230 104 D C 0.202 176.522 176.300 0.034 0.000 1.215 104 D CA 0.315 54.365 54.000 0.083 0.000 0.947 104 D CB 1.391 42.246 40.800 0.091 0.000 1.048 104 D HN 0.675 nan 8.370 nan 0.000 0.512 105 A N 2.668 125.490 122.820 0.003 0.000 2.306 105 A HA 0.606 4.929 4.320 0.005 0.000 0.314 105 A C -0.923 176.730 177.584 0.115 0.000 1.164 105 A CA -0.587 51.386 52.037 -0.106 0.000 0.822 105 A CB 0.917 19.733 19.000 -0.306 0.000 1.130 105 A HN 0.431 nan 8.150 nan 0.000 0.496 106 F N 3.752 123.666 119.950 -0.060 0.000 2.547 106 F HA 0.586 5.116 4.527 0.005 0.000 0.316 106 F C -2.430 173.346 175.800 -0.040 0.000 1.121 106 F CA -2.300 55.710 58.000 0.017 0.000 0.911 106 F CB 2.700 41.787 39.000 0.146 0.000 1.179 106 F HN 0.373 nan 8.300 nan 0.000 0.443 107 P HA 0.214 nan 4.420 nan 0.000 0.276 107 P C -0.902 176.220 177.300 -0.297 0.000 1.235 107 P CA 0.136 63.017 63.100 -0.365 0.000 0.772 107 P CB 1.441 32.931 31.700 -0.349 0.000 0.871 111 K N 4.866 125.293 120.400 0.044 0.000 2.333 111 K HA 0.356 4.679 4.320 0.005 0.000 0.241 111 K C -0.590 176.048 176.600 0.064 0.000 1.193 111 K CA 0.153 56.471 56.287 0.053 0.000 1.142 111 K CB 0.324 32.844 32.500 0.033 0.000 1.731 111 K HN 0.510 nan 8.250 nan 0.000 0.344 112 E N 1.691 121.958 120.200 0.111 0.000 2.539 112 E HA 0.035 4.388 4.350 0.005 0.000 0.332 112 E C -0.687 176.036 176.600 0.204 0.000 0.910 112 E CA -0.130 56.347 56.400 0.130 0.000 0.785 112 E CB 0.849 30.617 29.700 0.113 0.000 1.406 112 E HN 0.392 nan 8.360 nan 0.000 0.391 113 Q N 2.041 121.914 119.800 0.122 0.000 2.319 113 Q HA 0.114 4.457 4.340 0.005 0.000 0.202 113 Q C 0.002 176.034 176.000 0.053 0.000 0.896 113 Q CA 0.041 55.888 55.803 0.073 0.000 0.942 113 Q CB 0.698 29.454 28.738 0.030 0.000 1.083 113 Q HN 0.428 nan 8.270 nan 0.000 0.510 114 E N 2.849 123.105 120.200 0.094 0.000 2.180 114 E HA 0.035 4.388 4.350 0.005 0.000 0.283 114 E C -1.729 174.954 176.600 0.139 0.000 1.061 114 E CA -2.098 54.355 56.400 0.088 0.000 0.861 114 E CB 1.215 30.964 29.700 0.081 0.000 1.056 114 E HN -0.019 nan 8.360 nan 0.000 0.407 115 P HA -0.232 nan 4.420 nan 0.000 0.217 115 P C 0.590 178.048 177.300 0.263 0.000 1.158 115 P CA 1.678 64.884 63.100 0.176 0.000 0.887 115 P CB 0.248 32.089 31.700 0.235 0.000 0.792 116 N N -0.354 118.493 118.700 0.245 0.000 2.120 116 N HA -0.113 4.630 4.740 0.005 0.000 0.188 116 N C 1.891 177.492 175.510 0.152 0.000 1.024 116 N CA 1.145 54.320 53.050 0.209 0.000 0.852 116 N CB -0.262 38.330 38.487 0.175 0.000 1.003 116 N HN 0.254 nan 8.380 nan 0.000 0.424 117 K N 0.013 120.499 120.400 0.143 0.000 2.103 117 K HA -0.083 4.240 4.320 0.005 0.000 0.204 117 K C 1.680 178.346 176.600 0.110 0.000 1.052 117 K CA 0.703 57.052 56.287 0.104 0.000 0.945 117 K CB -0.182 32.371 32.500 0.089 0.000 0.722 117 K HN 0.151 nan 8.250 nan 0.000 0.443 118 F N 1.981 121.944 119.950 0.021 0.000 2.095 118 F HA -0.198 4.332 4.527 0.005 0.000 0.298 118 F C 1.885 177.679 175.800 -0.010 0.000 1.104 118 F CA 1.369 59.371 58.000 0.003 0.000 1.232 118 F CB -0.061 38.938 39.000 -0.002 0.000 0.987 118 F HN -0.113 nan 8.300 nan 0.000 0.475 119 I N 0.230 120.950 120.570 0.251 0.000 2.226 119 I HA -0.301 3.872 4.170 0.005 0.000 0.245 119 I C 1.858 177.975 176.117 -0.000 0.000 1.100 119 I CA 1.504 62.873 61.300 0.114 0.000 1.374 119 I CB -0.577 37.464 38.000 0.069 0.000 1.057 119 I HN 0.130 nan 8.210 nan 0.000 0.413 120 D N 0.763 121.169 120.400 0.009 0.000 2.219 120 D HA -0.085 4.558 4.640 0.005 0.000 0.205 120 D C 2.238 178.511 176.300 -0.045 0.000 0.970 120 D CA 1.169 55.164 54.000 -0.008 0.000 0.851 120 D CB -0.008 40.800 40.800 0.013 0.000 0.943 120 D HN 0.368 nan 8.370 nan 0.000 0.488 121 I N 0.322 120.833 120.570 -0.097 0.000 2.286 121 I HA -0.196 3.977 4.170 0.005 0.000 0.245 121 I C 2.379 178.403 176.117 -0.155 0.000 1.104 121 I CA 0.484 61.703 61.300 -0.134 0.000 1.397 121 I CB -0.038 37.841 38.000 -0.202 0.000 1.072 121 I HN -0.134 nan 8.210 nan 0.000 0.417 122 V N 1.029 120.805 119.914 -0.229 0.000 2.343 122 V HA -0.278 3.845 4.120 0.005 0.000 0.247 122 V C 2.362 178.420 176.094 -0.059 0.000 1.051 122 V CA 1.844 64.036 62.300 -0.180 0.000 1.036 122 V CB -0.685 31.017 31.823 -0.201 0.000 0.654 122 V HN 0.389 nan 8.190 nan 0.000 0.451 123 K N 0.381 120.757 120.400 -0.039 0.000 2.148 123 K HA -0.065 4.258 4.320 0.005 0.000 0.204 123 K C 2.267 178.872 176.600 0.007 0.000 1.050 123 K CA 1.347 57.633 56.287 -0.002 0.000 0.942 123 K CB -0.390 32.110 32.500 -0.000 0.000 0.724 123 K HN 0.475 nan 8.250 nan 0.000 0.446 124 A N 1.778 124.593 122.820 -0.007 0.000 1.930 124 A HA -0.104 4.219 4.320 0.005 0.000 0.217 124 A C 2.068 179.663 177.584 0.018 0.000 1.175 124 A CA 1.312 53.349 52.037 0.001 0.000 0.627 124 A CB -0.612 18.381 19.000 -0.011 0.000 0.815 124 A HN 0.474 nan 8.150 nan 0.000 0.443 125 I N -4.190 116.401 120.570 0.035 0.000 3.883 125 I HA 0.404 4.577 4.170 0.005 0.000 0.326 125 I C 1.885 178.121 176.117 0.198 0.000 1.283 125 I CA 0.671 62.032 61.300 0.102 0.000 1.161 125 I CB -0.031 38.050 38.000 0.135 0.000 1.012 125 I HN 0.112 nan 8.210 nan 0.000 0.421 126 A N 2.552 125.456 122.820 0.140 0.000 1.902 126 A HA 0.007 4.330 4.320 0.005 0.000 0.217 126 A C 0.274 177.951 177.584 0.156 0.000 1.181 126 A CA 1.456 53.605 52.037 0.187 0.000 0.623 126 A CB -1.849 17.216 19.000 0.108 0.000 0.818 126 A HN 0.382 nan 8.150 nan 0.000 0.443 127 P HA -0.195 nan 4.420 nan 0.000 0.218 127 P C 1.357 178.597 177.300 -0.100 0.000 1.152 127 P CA 2.165 65.254 63.100 -0.018 0.000 0.857 127 P CB -0.325 31.355 31.700 -0.033 0.000 0.787 128 T N -2.047 112.399 114.554 -0.180 0.000 2.867 128 T HA -0.051 4.302 4.350 0.005 0.000 0.268 128 T C 0.576 174.923 174.700 -0.588 0.000 1.057 128 T CA 1.048 62.855 62.100 -0.487 0.000 1.136 128 T CB -0.559 67.796 68.868 -0.854 0.000 0.874 128 T HN -0.019 nan 8.240 nan 0.000 0.466 129 F N -0.220 119.704 119.950 -0.043 0.000 2.497 129 F HA 0.638 5.169 4.527 0.005 0.000 0.331 129 F C 1.474 177.289 175.800 0.025 0.000 1.060 129 F CA -1.278 56.712 58.000 -0.016 0.000 0.989 129 F CB 1.035 40.034 39.000 -0.003 0.000 1.245 129 F HN -0.093 nan 8.300 nan 0.000 0.486 130 G N -0.511 108.460 108.800 0.284 0.000 3.020 130 G HA2 0.476 4.440 3.960 0.005 0.000 0.217 130 G HA3 0.476 4.440 3.960 0.005 0.000 0.217 130 G C 0.121 175.203 174.900 0.304 0.000 1.144 130 G CA 0.270 45.548 45.100 0.296 0.000 0.760 130 G HN 0.990 nan 8.290 nan 0.000 0.548 131 G N -0.257 108.719 108.800 0.294 0.000 2.667 131 G HA2 0.466 4.429 3.960 0.005 0.000 0.294 131 G HA3 0.466 4.429 3.960 0.005 0.000 0.294 131 G C -1.803 173.203 174.900 0.177 0.000 1.467 131 G CA -0.618 44.683 45.100 0.335 0.000 0.852 131 G HN -0.006 nan 8.290 nan 0.000 0.521 132 I N 1.124 121.836 120.570 0.238 0.000 2.436 132 I HA 0.388 4.561 4.170 0.005 0.000 0.289 132 I C -0.671 175.587 176.117 0.236 0.000 1.010 132 I CA -1.077 60.265 61.300 0.070 0.000 1.098 132 I CB 1.693 39.726 38.000 0.055 0.000 1.266 132 I HN 0.608 nan 8.210 nan 0.000 0.434 133 N N 6.637 125.366 118.700 0.049 0.000 2.479 133 N HA 0.488 5.231 4.740 0.005 0.000 0.261 133 N C -1.205 174.397 175.510 0.155 0.000 0.979 133 N CA -0.450 52.734 53.050 0.224 0.000 0.930 133 N CB 1.017 39.548 38.487 0.073 0.000 1.172 133 N HN 0.480 nan 8.380 nan 0.000 0.499 134 L N 1.818 123.169 121.223 0.214 0.000 2.380 134 L HA 0.401 4.744 4.340 0.005 0.000 0.273 134 L C 0.287 177.291 176.870 0.222 0.000 1.138 134 L CA -0.170 54.743 54.840 0.122 0.000 0.832 134 L CB 0.913 42.933 42.059 -0.066 0.000 1.124 134 L HN 0.598 nan 8.230 nan 0.000 0.454 135 E N 1.554 121.827 120.200 0.122 0.000 2.314 135 E HA 0.211 4.564 4.350 0.005 0.000 0.272 135 E C -1.154 175.497 176.600 0.086 0.000 0.884 135 E CA -0.527 55.950 56.400 0.129 0.000 0.753 135 E CB 1.228 30.958 29.700 0.050 0.000 1.213 135 E HN 0.497 nan 8.360 nan 0.000 0.432 136 D N 2.458 122.922 120.400 0.107 0.000 2.704 136 D HA -0.210 4.433 4.640 0.005 0.000 0.232 136 D C -0.534 175.768 176.300 0.004 0.000 1.183 136 D CA 1.054 55.086 54.000 0.053 0.000 0.647 136 D CB -1.069 39.745 40.800 0.022 0.000 1.013 136 D HN 0.393 nan 8.370 nan 0.000 0.415 137 I N 0.184 120.743 120.570 -0.018 0.000 2.336 137 I HA 0.385 4.558 4.170 0.005 0.000 0.292 137 I C 1.188 177.227 176.117 -0.129 0.000 0.991 137 I CA -0.831 60.363 61.300 -0.176 0.000 1.227 137 I CB 1.473 39.223 38.000 -0.417 0.000 1.366 137 I HN 0.078 nan 8.210 nan 0.000 0.466 138 A N 4.887 127.635 122.820 -0.121 0.000 2.507 138 A HA 0.242 4.565 4.320 0.005 0.000 0.235 138 A C 0.280 177.813 177.584 -0.086 0.000 1.070 138 A CA 0.151 52.144 52.037 -0.073 0.000 0.768 138 A CB 0.407 19.377 19.000 -0.049 0.000 1.011 138 A HN 0.679 nan 8.150 nan 0.000 0.502 139 S N 0.625 116.308 115.700 -0.029 0.000 2.608 139 S HA 0.614 5.088 4.470 0.005 0.000 0.291 139 S C -1.182 173.488 174.600 0.117 0.000 1.146 139 S CA -1.031 57.182 58.200 0.022 0.000 1.043 139 S CB 0.897 64.146 63.200 0.081 0.000 1.037 139 S HN 0.650 nan 8.310 nan 0.000 0.520 140 P HA 0.088 nan 4.420 nan 0.000 0.251 140 P C 0.813 178.317 177.300 0.340 0.000 1.223 140 P CA 0.158 63.521 63.100 0.438 0.000 0.796 140 P CB 0.012 32.025 31.700 0.522 0.000 1.068 141 K N 0.769 121.257 120.400 0.147 0.000 2.218 141 K HA -0.192 4.131 4.320 0.005 0.000 0.205 141 K C 2.019 178.562 176.600 -0.095 0.000 1.046 141 K CA 1.844 58.164 56.287 0.055 0.000 0.933 141 K CB -1.634 30.863 32.500 -0.006 0.000 0.728 141 K HN 0.282 nan 8.250 nan 0.000 0.454 142 C N 0.016 119.181 119.300 -0.225 0.000 2.411 142 C HA -0.029 4.434 4.460 0.005 0.000 0.279 142 C C 2.255 177.038 174.990 -0.345 0.000 1.288 142 C CA -0.019 58.763 59.018 -0.395 0.000 1.764 142 C CB -1.438 26.035 27.740 -0.446 0.000 1.974 142 C HN 0.376 nan 8.230 nan 0.000 0.498 143 F N 0.124 120.040 119.950 -0.058 0.000 2.163 143 F HA 0.053 4.584 4.527 0.007 0.000 0.297 143 F C 2.590 178.250 175.800 -0.233 0.000 1.094 143 F CA 1.773 59.740 58.000 -0.056 0.000 1.290 143 F CB -1.285 37.733 39.000 0.031 0.000 1.017 143 F HN 0.235 nan 8.300 nan 0.000 0.483 144 Y N 0.848 120.862 120.300 -0.478 0.000 2.133 144 Y HA -0.176 4.377 4.550 0.004 0.000 0.287 144 Y C 2.229 177.978 175.900 -0.253 0.000 1.134 144 Y CA 1.278 59.011 58.100 -0.612 0.000 1.133 144 Y CB -0.705 37.268 38.460 -0.811 0.000 0.987 144 Y HN 0.011 nan 8.280 nan 0.000 0.502 145 I N -0.424 119.971 120.570 -0.291 0.000 2.163 145 I HA -0.299 3.874 4.170 0.005 0.000 0.243 145 I C 2.359 178.350 176.117 -0.211 0.000 1.085 145 I CA 1.479 62.608 61.300 -0.285 0.000 1.347 145 I CB -0.562 37.294 38.000 -0.241 0.000 1.044 145 I HN 0.333 nan 8.210 nan 0.000 0.408 146 L N 0.796 121.918 121.223 -0.168 0.000 2.046 146 L HA -0.194 4.150 4.340 0.005 0.000 0.208 146 L C 2.425 179.264 176.870 -0.052 0.000 1.077 146 L CA 1.945 56.739 54.840 -0.077 0.000 0.747 146 L CB -0.768 41.278 42.059 -0.021 0.000 0.896 146 L HN 0.128 nan 8.230 nan 0.000 0.432 147 E N 0.065 120.224 120.200 -0.068 0.000 2.077 147 E HA -0.183 4.170 4.350 0.005 0.000 0.193 147 E C 2.391 178.926 176.600 -0.107 0.000 0.989 147 E CA 1.210 57.577 56.400 -0.055 0.000 0.800 147 E CB -0.305 29.378 29.700 -0.029 0.000 0.746 147 E HN 0.547 nan 8.360 nan 0.000 0.452 148 R N 0.199 120.564 120.500 -0.225 0.000 2.066 148 R HA 0.015 4.358 4.340 0.005 0.000 0.232 148 R C 2.676 178.908 176.300 -0.113 0.000 1.131 148 R CA 0.789 56.762 56.100 -0.211 0.000 0.955 148 R CB -0.405 29.660 30.300 -0.391 0.000 0.851 148 R HN 0.158 nan 8.270 nan 0.000 0.432 149 L N 0.163 121.329 121.223 -0.096 0.000 2.083 149 L HA -0.178 4.165 4.340 0.005 0.000 0.209 149 L C 2.769 179.641 176.870 0.003 0.000 1.083 149 L CA 1.254 56.078 54.840 -0.027 0.000 0.752 149 L CB -0.423 41.638 42.059 0.004 0.000 0.899 149 L HN 0.199 nan 8.230 nan 0.000 0.433 150 R N 0.025 120.527 120.500 0.003 0.000 2.105 150 R HA -0.172 4.171 4.340 0.005 0.000 0.239 150 R C 1.968 178.280 176.300 0.019 0.000 1.135 150 R CA 1.456 57.573 56.100 0.028 0.000 0.967 150 R CB 0.111 30.429 30.300 0.030 0.000 0.861 150 R HN 0.384 nan 8.270 nan 0.000 0.442 151 E N -0.277 119.922 120.200 -0.002 0.000 2.251 151 E HA -0.065 4.288 4.350 0.005 0.000 0.194 151 E C 1.394 177.995 176.600 0.003 0.000 0.964 151 E CA 0.683 57.083 56.400 -0.001 0.000 0.868 151 E CB 0.214 29.905 29.700 -0.014 0.000 0.828 151 E HN 0.503 nan 8.360 nan 0.000 0.481 152 E N 0.465 120.663 120.200 -0.003 0.000 2.442 152 E HA 0.135 4.488 4.350 0.005 0.000 0.195 152 E C 0.502 177.113 176.600 0.018 0.000 1.030 152 E CA -0.026 56.376 56.400 0.004 0.000 0.869 152 E CB 0.505 30.199 29.700 -0.009 0.000 0.857 152 E HN 0.065 nan 8.360 nan 0.000 0.505 153 L N 1.732 122.972 121.223 0.029 0.000 2.360 153 L HA 0.125 4.468 4.340 0.005 0.000 0.271 153 L C 0.763 177.667 176.870 0.056 0.000 1.057 153 L CA -0.509 54.359 54.840 0.047 0.000 0.803 153 L CB 1.001 43.095 42.059 0.060 0.000 1.207 153 L HN 0.075 nan 8.230 nan 0.000 0.445 154 D N 1.712 122.154 120.400 0.070 0.000 2.342 154 D HA 0.110 4.753 4.640 0.005 0.000 0.221 154 D C 0.022 176.385 176.300 0.106 0.000 1.101 154 D CA 0.123 54.170 54.000 0.078 0.000 0.837 154 D CB 0.170 41.018 40.800 0.080 0.000 0.938 154 D HN 0.385 nan 8.370 nan 0.000 0.508 155 I N -3.898 116.741 120.570 0.116 0.000 2.934 155 I HA 0.516 4.689 4.170 0.005 0.000 0.306 155 I C -2.922 173.273 176.117 0.130 0.000 1.110 155 I CA -2.943 58.444 61.300 0.145 0.000 1.019 155 I CB 2.396 40.511 38.000 0.192 0.000 1.227 155 I HN -0.410 nan 8.210 nan 0.000 0.434 156 P HA 0.022 nan 4.420 nan 0.000 0.268 156 P C -0.769 176.640 177.300 0.181 0.000 1.204 156 P CA 0.137 63.295 63.100 0.097 0.000 0.768 156 P CB 1.799 33.497 31.700 -0.003 0.000 0.842 157 V N 5.236 125.257 119.914 0.177 0.000 2.656 157 V HA 0.684 4.807 4.120 0.005 0.000 0.307 157 V C -1.506 174.800 176.094 0.353 0.000 1.051 157 V CA -0.830 61.625 62.300 0.258 0.000 0.893 157 V CB 1.410 33.331 31.823 0.164 0.000 0.999 157 V HN 0.451 nan 8.190 nan 0.000 0.426 158 F N 5.284 125.396 119.950 0.270 0.000 2.588 158 F HA 0.562 5.092 4.527 0.005 0.000 0.310 158 F C -0.725 175.267 175.800 0.319 0.000 1.082 158 F CA -0.546 57.617 58.000 0.272 0.000 0.929 158 F CB 1.850 41.075 39.000 0.375 0.000 1.254 158 F HN 0.695 nan 8.300 nan 0.000 0.455 159 H N 4.531 123.441 119.070 -0.267 0.000 2.866 159 H HA 0.186 4.745 4.556 0.005 0.000 0.287 159 H C 0.038 175.115 175.328 -0.417 0.000 1.106 159 H CA -0.430 55.497 56.048 -0.203 0.000 1.396 159 H CB 1.134 30.786 29.762 -0.183 0.000 1.469 159 H HN 0.868 nan 8.280 nan 0.000 0.500 160 D N 3.145 123.441 120.400 -0.175 0.000 2.126 160 D HA -0.229 4.414 4.640 0.005 0.000 0.190 160 D C 1.249 177.353 176.300 -0.326 0.000 1.001 160 D CA 1.984 55.906 54.000 -0.130 0.000 0.841 160 D CB 0.297 41.155 40.800 0.097 0.000 0.949 160 D HN 0.701 nan 8.370 nan 0.000 0.446 161 D N -0.380 119.712 120.400 -0.513 0.000 2.190 161 D HA -0.187 4.456 4.640 0.005 0.000 0.200 161 D C 1.911 177.919 176.300 -0.488 0.000 0.992 161 D CA 0.872 54.594 54.000 -0.463 0.000 0.854 161 D CB -0.015 40.505 40.800 -0.466 0.000 0.936 161 D HN 0.530 nan 8.370 nan 0.000 0.462 162 Q N 0.267 119.664 119.800 -0.670 0.000 2.080 162 Q HA -0.018 4.325 4.340 0.005 0.000 0.195 162 Q C 2.343 178.168 176.000 -0.293 0.000 0.989 162 Q CA 0.374 55.945 55.803 -0.388 0.000 0.838 162 Q CB -0.010 28.565 28.738 -0.271 0.000 0.915 162 Q HN 0.177 nan 8.270 nan 0.000 0.482 163 Q N 0.124 119.669 119.800 -0.424 0.000 2.119 163 Q HA -0.090 4.253 4.340 0.005 0.000 0.201 163 Q C 2.010 177.953 176.000 -0.094 0.000 0.972 163 Q CA 1.255 56.836 55.803 -0.370 0.000 0.847 163 Q CB -0.245 28.035 28.738 -0.764 0.000 0.903 163 Q HN 0.461 nan 8.270 nan 0.000 0.433 164 G N 0.334 109.099 108.800 -0.058 0.000 2.404 164 G HA2 -0.243 3.720 3.960 0.005 0.000 0.215 164 G HA3 -0.243 3.720 3.960 0.005 0.000 0.215 164 G C 1.397 176.400 174.900 0.171 0.000 1.174 164 G CA 1.296 46.606 45.100 0.350 0.000 0.780 164 G HN 0.257 nan 8.290 nan 0.000 0.537 165 T N 1.762 116.346 114.554 0.050 0.000 2.720 165 T HA -0.025 4.328 4.350 0.005 0.000 0.268 165 T C 2.809 177.563 174.700 0.089 0.000 1.037 165 T CA 1.595 63.727 62.100 0.053 0.000 1.144 165 T CB -0.394 68.439 68.868 -0.057 0.000 0.864 165 T HN 0.374 nan 8.240 nan 0.000 0.444 166 A N 1.517 124.364 122.820 0.044 0.000 1.877 166 A HA 0.128 4.451 4.320 0.005 0.000 0.216 166 A C 2.670 180.314 177.584 0.100 0.000 1.186 166 A CA 1.922 54.000 52.037 0.069 0.000 0.620 166 A CB -1.189 17.823 19.000 0.020 0.000 0.822 166 A HN 0.513 nan 8.150 nan 0.000 0.443 167 A N -0.672 122.220 122.820 0.120 0.000 1.877 167 A HA -0.016 4.307 4.320 0.005 0.000 0.216 167 A C 2.234 179.875 177.584 0.094 0.000 1.186 167 A CA 1.887 53.996 52.037 0.120 0.000 0.620 167 A CB -0.946 18.154 19.000 0.166 0.000 0.822 167 A HN 0.419 nan 8.150 nan 0.000 0.443 168 V N -0.531 119.441 119.914 0.096 0.000 2.427 168 V HA -0.187 3.936 4.120 0.005 0.000 0.248 168 V C 2.554 178.696 176.094 0.079 0.000 1.051 168 V CA 1.745 64.082 62.300 0.061 0.000 1.048 168 V CB -0.578 31.273 31.823 0.047 0.000 0.666 168 V HN 0.364 nan 8.190 nan 0.000 0.456 169 V N -0.096 119.897 119.914 0.132 0.000 2.261 169 V HA -0.236 3.887 4.120 0.005 0.000 0.246 169 V C 2.413 178.636 176.094 0.216 0.000 1.047 169 V CA 2.139 64.564 62.300 0.208 0.000 1.015 169 V CB -0.591 31.403 31.823 0.285 0.000 0.642 169 V HN 0.538 nan 8.190 nan 0.000 0.446 170 L N 1.039 122.348 121.223 0.144 0.000 2.079 170 L HA -0.139 4.204 4.340 0.005 0.000 0.210 170 L C 2.415 179.340 176.870 0.093 0.000 1.081 170 L CA 2.431 57.333 54.840 0.102 0.000 0.752 170 L CB -1.080 41.021 42.059 0.070 0.000 0.896 170 L HN 0.231 nan 8.230 nan 0.000 0.433 171 A N -0.366 122.502 122.820 0.079 0.000 1.865 171 A HA -0.119 4.204 4.320 0.005 0.000 0.217 171 A C 2.383 180.010 177.584 0.072 0.000 1.191 171 A CA 1.819 53.887 52.037 0.050 0.000 0.623 171 A CB -1.681 17.330 19.000 0.017 0.000 0.826 171 A HN 0.540 nan 8.150 nan 0.000 0.444 172 G N -0.466 108.400 108.800 0.110 0.000 2.418 172 G HA2 -0.143 3.820 3.960 0.005 0.000 0.217 172 G HA3 -0.143 3.820 3.960 0.005 0.000 0.217 172 G C 1.500 176.569 174.900 0.282 0.000 1.158 172 G CA 1.216 46.411 45.100 0.159 0.000 0.771 172 G HN 0.497 nan 8.290 nan 0.000 0.545 173 L N 0.493 121.890 121.223 0.289 0.000 2.046 173 L HA 0.093 4.436 4.340 0.005 0.000 0.208 173 L C 2.716 179.608 176.870 0.037 0.000 1.077 173 L CA 1.313 56.209 54.840 0.093 0.000 0.747 173 L CB -0.418 41.632 42.059 -0.015 0.000 0.896 173 L HN 0.214 nan 8.230 nan 0.000 0.432 174 L N -0.412 120.838 121.223 0.045 0.000 2.042 174 L HA -0.239 4.104 4.340 0.005 0.000 0.210 174 L C 2.281 179.164 176.870 0.020 0.000 1.076 174 L CA 1.352 56.205 54.840 0.021 0.000 0.749 174 L CB -0.779 41.293 42.059 0.021 0.000 0.893 174 L HN 0.380 nan 8.230 nan 0.000 0.432 175 N N -0.105 118.616 118.700 0.036 0.000 2.250 175 N HA -0.061 4.683 4.740 0.005 0.000 0.181 175 N C 1.867 177.396 175.510 0.032 0.000 1.017 175 N CA 1.314 54.381 53.050 0.028 0.000 0.866 175 N CB -0.163 38.340 38.487 0.026 0.000 0.985 175 N HN 0.273 nan 8.380 nan 0.000 0.429 176 A N 1.005 123.860 122.820 0.058 0.000 1.933 176 A HA -0.027 4.296 4.320 0.005 0.000 0.218 176 A C 2.241 179.824 177.584 -0.001 0.000 1.175 176 A CA 0.841 52.906 52.037 0.046 0.000 0.628 176 A CB -0.624 18.424 19.000 0.081 0.000 0.814 176 A HN 0.223 nan 8.150 nan 0.000 0.444 177 L N -1.158 120.056 121.223 -0.015 0.000 2.291 177 L HA -0.106 4.238 4.340 0.005 0.000 0.214 177 L C 2.374 179.234 176.870 -0.016 0.000 1.120 177 L CA 1.089 55.912 54.840 -0.028 0.000 0.799 177 L CB -0.247 41.792 42.059 -0.033 0.000 0.925 177 L HN 0.355 nan 8.230 nan 0.000 0.446 178 K N -0.682 119.714 120.400 -0.006 0.000 2.186 178 K HA -0.029 4.294 4.320 0.005 0.000 0.202 178 K C 2.014 178.612 176.600 -0.005 0.000 1.052 178 K CA 0.607 56.891 56.287 -0.005 0.000 0.965 178 K CB 0.186 32.685 32.500 -0.001 0.000 0.746 178 K HN 0.082 nan 8.250 nan 0.000 0.457 179 V N 1.272 121.185 119.914 -0.002 0.000 2.323 179 V HA -0.164 3.959 4.120 0.005 0.000 0.244 179 V C 2.116 178.206 176.094 -0.007 0.000 1.041 179 V CA 1.653 63.951 62.300 -0.002 0.000 1.025 179 V CB -0.190 31.635 31.823 0.003 0.000 0.656 179 V HN 0.210 nan 8.190 nan 0.000 0.451 180 V N -1.102 118.804 119.914 -0.012 0.000 3.623 180 V HA 0.458 4.581 4.120 0.005 0.000 0.271 180 V C 1.421 177.505 176.094 -0.017 0.000 1.248 180 V CA 0.494 62.784 62.300 -0.017 0.000 1.156 180 V CB -0.902 30.906 31.823 -0.025 0.000 0.870 180 V HN 0.751 nan 8.190 nan 0.000 0.453 181 G N 0.713 109.504 108.800 -0.015 0.000 2.295 181 G HA2 -0.275 3.688 3.960 0.005 0.000 0.287 181 G HA3 -0.275 3.688 3.960 0.005 0.000 0.287 181 G C -0.041 174.848 174.900 -0.017 0.000 1.055 181 G CA 0.765 45.857 45.100 -0.014 0.000 0.922 181 G HN 0.688 nan 8.290 nan 0.000 0.503 182 K N -0.333 120.054 120.400 -0.022 0.000 2.259 182 K HA 0.463 4.786 4.320 0.005 0.000 0.249 182 K C 0.293 176.878 176.600 -0.025 0.000 0.942 182 K CA -0.914 55.358 56.287 -0.026 0.000 0.816 182 K CB 1.862 34.341 32.500 -0.035 0.000 1.155 182 K HN 0.126 nan 8.250 nan 0.000 0.428 183 K N 2.022 122.408 120.400 -0.023 0.000 2.174 183 K HA 0.187 4.510 4.320 0.005 0.000 0.275 183 K C 1.064 177.649 176.600 -0.026 0.000 1.015 183 K CA -0.168 56.106 56.287 -0.021 0.000 0.933 183 K CB 1.107 33.597 32.500 -0.016 0.000 1.025 183 K HN 0.574 nan 8.250 nan 0.000 0.463 184 I N 1.919 122.475 120.570 -0.025 0.000 2.454 184 I HA -0.262 3.911 4.170 0.005 0.000 0.254 184 I C 1.699 177.799 176.117 -0.028 0.000 1.156 184 I CA 1.571 62.853 61.300 -0.030 0.000 1.433 184 I CB 0.148 38.134 38.000 -0.024 0.000 1.082 184 I HN 0.631 nan 8.210 nan 0.000 0.432 185 S N -1.147 114.540 115.700 -0.021 0.000 2.593 185 S HA 0.070 4.543 4.470 0.005 0.000 0.217 185 S C 1.223 175.811 174.600 -0.020 0.000 0.966 185 S CA 0.114 58.303 58.200 -0.018 0.000 0.914 185 S CB -0.051 63.142 63.200 -0.012 0.000 0.776 185 S HN 0.577 nan 8.310 nan 0.000 0.523 186 E N 0.668 120.854 120.200 -0.024 0.000 2.514 186 E HA 0.312 4.665 4.350 0.005 0.000 0.215 186 E C 0.556 177.138 176.600 -0.029 0.000 0.946 186 E CA -0.244 56.142 56.400 -0.023 0.000 1.038 186 E CB 0.543 30.231 29.700 -0.021 0.000 1.069 186 E HN 0.769 nan 8.360 nan 0.000 0.503 187 I N -0.470 120.077 120.570 -0.037 0.000 2.882 187 I HA 0.226 4.399 4.170 0.005 0.000 0.286 187 I C -0.046 176.044 176.117 -0.045 0.000 1.139 187 I CA -0.191 61.081 61.300 -0.046 0.000 1.379 187 I CB 0.993 38.955 38.000 -0.063 0.000 1.410 187 I HN -0.311 nan 8.210 nan 0.000 0.594 188 T N 6.028 120.554 114.554 -0.047 0.000 2.794 188 T HA 0.591 4.944 4.350 0.005 0.000 0.280 188 T C -0.637 174.033 174.700 -0.051 0.000 0.987 188 T CA -0.356 61.719 62.100 -0.041 0.000 0.993 188 T CB 1.355 70.203 68.868 -0.033 0.000 0.939 188 T HN 0.507 nan 8.240 nan 0.000 0.449 189 L N 3.210 124.406 121.223 -0.046 0.000 2.365 189 L HA 0.853 5.196 4.340 0.005 0.000 0.273 189 L C -0.725 176.136 176.870 -0.016 0.000 1.000 189 L CA -0.633 54.175 54.840 -0.052 0.000 0.819 189 L CB 1.368 43.390 42.059 -0.062 0.000 1.284 189 L HN 0.689 nan 8.230 nan 0.000 0.418 190 A N 5.128 127.943 122.820 -0.009 0.000 2.258 190 A HA 0.663 4.986 4.320 0.005 0.000 0.316 190 A C -1.338 176.305 177.584 0.098 0.000 1.279 190 A CA -0.411 51.680 52.037 0.090 0.000 0.876 190 A CB 0.626 19.703 19.000 0.128 0.000 1.170 190 A HN 0.720 nan 8.150 nan 0.000 0.520 191 L N 3.893 125.233 121.223 0.195 0.000 2.316 191 L HA 0.683 5.026 4.340 0.005 0.000 0.280 191 L C -1.692 175.433 176.870 0.425 0.000 1.006 191 L CA -0.477 54.490 54.840 0.212 0.000 0.836 191 L CB 0.505 42.640 42.059 0.127 0.000 1.221 191 L HN 0.488 nan 8.230 nan 0.000 0.418 192 F N 4.565 124.533 119.950 0.029 0.000 2.390 192 F HA 0.747 5.276 4.527 0.005 0.000 0.361 192 F C 1.065 176.946 175.800 0.136 0.000 1.124 192 F CA -0.663 57.368 58.000 0.053 0.000 1.149 192 F CB 0.731 39.756 39.000 0.042 0.000 1.160 192 F HN 0.694 nan 8.300 nan 0.000 0.501 193 G N 1.862 110.808 108.800 0.243 0.000 3.055 193 G HA2 0.386 4.349 3.960 0.005 0.000 0.685 193 G HA3 0.386 4.349 3.960 0.005 0.000 0.685 193 G C -0.471 174.508 174.900 0.133 0.000 1.212 193 G CA -0.510 44.717 45.100 0.211 0.000 0.822 193 G HN 1.090 nan 8.290 nan 0.000 0.610 194 A N 1.150 123.984 122.820 0.023 0.000 2.610 194 A HA 0.795 5.118 4.320 0.005 0.000 0.291 194 A C 1.364 179.007 177.584 0.098 0.000 1.116 194 A CA 1.217 53.234 52.037 -0.033 0.000 0.963 194 A CB -0.030 18.718 19.000 -0.420 0.000 1.220 194 A HN 2.160 nan 8.150 nan 0.000 0.530 195 G N -1.258 107.649 108.800 0.178 0.000 2.504 195 G HA2 0.436 4.399 3.960 0.005 0.000 0.257 195 G HA3 0.436 4.399 3.960 0.005 0.000 0.257 195 G C 1.334 176.472 174.900 0.396 0.000 1.451 195 G CA 0.252 45.526 45.100 0.291 0.000 1.059 195 G HN 0.647 nan 8.290 nan 0.000 0.550 196 A N -0.435 122.501 122.820 0.193 0.000 1.859 196 A HA -0.016 4.307 4.320 0.005 0.000 0.218 196 A C 2.795 180.351 177.584 -0.047 0.000 1.209 196 A CA 3.518 55.547 52.037 -0.014 0.000 0.639 196 A CB -1.258 17.623 19.000 -0.198 0.000 0.835 196 A HN 1.391 nan 8.150 nan 0.000 0.450 197 A N -0.990 121.670 122.820 -0.267 0.000 1.858 197 A HA 0.149 4.472 4.320 0.005 0.000 0.216 197 A C 2.531 179.701 177.584 -0.691 0.000 1.190 197 A CA 2.136 53.797 52.037 -0.628 0.000 0.617 197 A CB -1.593 16.754 19.000 -1.089 0.000 0.827 197 A HN 0.916 nan 8.150 nan 0.000 0.443 198 G N -1.232 107.258 108.800 -0.516 0.000 2.491 198 G HA2 -0.277 3.686 3.960 0.005 0.000 0.218 198 G HA3 -0.277 3.686 3.960 0.005 0.000 0.218 198 G C 1.499 176.450 174.900 0.085 0.000 1.180 198 G CA 1.314 46.394 45.100 -0.033 0.000 0.774 198 G HN 0.460 nan 8.290 nan 0.000 0.562 199 F N 2.367 122.322 119.950 0.008 0.000 2.146 199 F HA 0.167 4.696 4.527 0.003 0.000 0.298 199 F C 2.805 178.637 175.800 0.054 0.000 1.096 199 F CA 1.053 59.061 58.000 0.013 0.000 1.275 199 F CB -0.344 38.656 39.000 0.001 0.000 1.008 199 F HN 0.231 nan 8.300 nan 0.000 0.480 200 A N -0.619 122.232 122.820 0.052 0.000 1.902 200 A HA -0.184 4.139 4.320 0.005 0.000 0.217 200 A C 2.212 179.726 177.584 -0.117 0.000 1.181 200 A CA 2.300 54.309 52.037 -0.046 0.000 0.623 200 A CB -1.430 17.559 19.000 -0.018 0.000 0.818 200 A HN 0.414 nan 8.150 nan 0.000 0.443 201 T N 0.079 114.589 114.554 -0.073 0.000 2.708 201 T HA -0.149 4.204 4.350 0.005 0.000 0.266 201 T C 1.842 176.512 174.700 -0.050 0.000 1.037 201 T CA 1.562 63.668 62.100 0.010 0.000 1.146 201 T CB -0.392 68.585 68.868 0.181 0.000 0.865 201 T HN 0.345 nan 8.240 nan 0.000 0.435 202 L N 1.499 122.643 121.223 -0.131 0.000 2.012 202 L HA -0.017 4.326 4.340 0.005 0.000 0.210 202 L C 2.504 179.205 176.870 -0.282 0.000 1.073 202 L CA 1.870 56.589 54.840 -0.203 0.000 0.748 202 L CB -0.634 41.262 42.059 -0.272 0.000 0.891 202 L HN 0.091 nan 8.230 nan 0.000 0.431 203 R N -0.597 119.637 120.500 -0.444 0.000 2.080 203 R HA -0.172 4.171 4.340 0.005 0.000 0.236 203 R C 2.182 178.415 176.300 -0.110 0.000 1.137 203 R CA 2.036 57.944 56.100 -0.320 0.000 0.943 203 R CB -0.251 29.851 30.300 -0.330 0.000 0.846 203 R HN 0.391 nan 8.270 nan 0.000 0.431 204 I N 0.937 121.461 120.570 -0.077 0.000 2.252 204 I HA -0.216 3.957 4.170 0.005 0.000 0.245 204 I C 2.255 178.367 176.117 -0.010 0.000 1.102 204 I CA 0.943 62.236 61.300 -0.012 0.000 1.385 204 I CB -0.964 37.042 38.000 0.012 0.000 1.064 204 I HN 0.248 nan 8.210 nan 0.000 0.414 205 L N 0.620 121.828 121.223 -0.025 0.000 2.056 205 L HA -0.189 4.154 4.340 0.005 0.000 0.207 205 L C 2.794 179.647 176.870 -0.028 0.000 1.078 205 L CA 2.229 57.058 54.840 -0.019 0.000 0.749 205 L CB -1.113 40.933 42.059 -0.022 0.000 0.901 205 L HN 0.393 nan 8.230 nan 0.000 0.433 206 T N -3.591 110.933 114.554 -0.049 0.000 2.777 206 T HA -0.217 4.136 4.350 0.005 0.000 0.266 206 T C 1.780 176.474 174.700 -0.010 0.000 1.040 206 T CA 1.184 63.258 62.100 -0.042 0.000 1.141 206 T CB -0.394 68.430 68.868 -0.073 0.000 0.868 206 T HN 0.205 nan 8.240 nan 0.000 0.444 207 E N 2.340 122.541 120.200 0.003 0.000 2.153 207 E HA 0.032 4.385 4.350 0.005 0.000 0.194 207 E C 2.107 178.719 176.600 0.020 0.000 0.988 207 E CA 1.232 57.648 56.400 0.028 0.000 0.811 207 E CB -0.819 28.907 29.700 0.044 0.000 0.746 207 E HN 0.654 nan 8.360 nan 0.000 0.466 208 A N -1.126 121.701 122.820 0.011 0.000 2.167 208 A HA 0.336 4.659 4.320 0.005 0.000 0.214 208 A C 1.814 179.401 177.584 0.004 0.000 1.151 208 A CA 1.144 53.188 52.037 0.011 0.000 0.735 208 A CB -0.217 18.789 19.000 0.011 0.000 0.802 208 A HN 0.491 nan 8.150 nan 0.000 0.467 209 G N -2.393 106.406 108.800 -0.001 0.000 2.738 209 G HA2 -0.088 3.875 3.960 0.005 0.000 0.195 209 G HA3 -0.088 3.875 3.960 0.005 0.000 0.195 209 G C 0.099 174.991 174.900 -0.013 0.000 1.001 209 G CA -0.051 45.047 45.100 -0.004 0.000 0.759 209 G HN 0.517 nan 8.290 nan 0.000 0.494 210 V N 2.227 122.129 119.914 -0.021 0.000 2.637 210 V HA 0.285 4.408 4.120 0.005 0.000 0.296 210 V C 0.766 176.842 176.094 -0.029 0.000 1.046 210 V CA 0.204 62.486 62.300 -0.030 0.000 1.066 210 V CB 1.301 33.100 31.823 -0.040 0.000 0.968 210 V HN 0.280 nan 8.190 nan 0.000 0.483 211 K N 6.268 126.651 120.400 -0.029 0.000 2.297 211 K HA 0.227 4.550 4.320 0.005 0.000 0.286 211 K C -1.710 174.868 176.600 -0.037 0.000 1.053 211 K CA -1.394 54.877 56.287 -0.026 0.000 0.940 211 K CB 1.177 33.664 32.500 -0.021 0.000 1.019 211 K HN 0.375 nan 8.250 nan 0.000 0.475 212 P HA -0.252 nan 4.420 nan 0.000 0.218 212 P C 0.856 178.127 177.300 -0.048 0.000 1.148 212 P CA 1.171 64.236 63.100 -0.059 0.000 0.822 212 P CB 0.217 31.874 31.700 -0.071 0.000 0.784 213 E N -0.142 120.037 120.200 -0.035 0.000 2.204 213 E HA -0.165 4.188 4.350 0.005 0.000 0.194 213 E C 0.822 177.405 176.600 -0.029 0.000 0.989 213 E CA 1.148 57.531 56.400 -0.029 0.000 0.824 213 E CB -1.420 28.268 29.700 -0.021 0.000 0.756 213 E HN 0.425 nan 8.360 nan 0.000 0.477 214 N N 0.745 119.427 118.700 -0.030 0.000 2.434 214 N HA 0.078 4.821 4.740 0.005 0.000 0.196 214 N C -0.735 174.756 175.510 -0.031 0.000 1.183 214 N CA -0.242 52.791 53.050 -0.029 0.000 0.849 214 N CB 0.775 39.244 38.487 -0.030 0.000 0.992 214 N HN -0.069 nan 8.380 nan 0.000 0.460 215 V N 1.243 121.137 119.914 -0.034 0.000 2.417 215 V HA 0.354 4.477 4.120 0.005 0.000 0.291 215 V C -0.110 175.969 176.094 -0.025 0.000 1.024 215 V CA -0.772 61.510 62.300 -0.030 0.000 0.861 215 V CB 1.662 33.460 31.823 -0.041 0.000 0.985 215 V HN 0.115 nan 8.190 nan 0.000 0.436 216 R N 3.227 123.722 120.500 -0.008 0.000 2.239 216 R HA 0.594 4.938 4.340 0.005 0.000 0.332 216 R C -0.920 175.384 176.300 0.006 0.000 0.988 216 R CA -0.311 55.783 56.100 -0.009 0.000 0.859 216 R CB 1.615 31.913 30.300 -0.003 0.000 1.148 216 R HN 0.556 nan 8.270 nan 0.000 0.482 217 V N 4.149 124.047 119.914 -0.027 0.000 2.465 217 V HA 0.296 4.419 4.120 0.005 0.000 0.279 217 V C -0.020 176.020 176.094 -0.090 0.000 1.045 217 V CA -0.683 61.597 62.300 -0.034 0.000 0.938 217 V CB 1.648 33.425 31.823 -0.077 0.000 0.986 217 V HN 0.407 nan 8.190 nan 0.000 0.467 218 V N 4.520 124.364 119.914 -0.117 0.000 2.378 218 V HA 0.659 4.782 4.120 0.005 0.000 0.288 218 V C -0.145 175.834 176.094 -0.191 0.000 1.016 218 V CA -0.266 61.875 62.300 -0.265 0.000 0.840 218 V CB 1.502 32.911 31.823 -0.690 0.000 0.994 218 V HN 1.019 nan 8.190 nan 0.000 0.431 219 E N 3.797 123.918 120.200 -0.133 0.000 2.446 219 E HA 0.596 4.950 4.350 0.005 0.000 0.269 219 E C -1.392 175.238 176.600 0.049 0.000 0.977 219 E CA -0.741 55.631 56.400 -0.046 0.000 0.854 219 E CB 1.524 31.127 29.700 -0.162 0.000 1.545 219 E HN 0.482 nan 8.360 nan 0.000 0.448 220 L N 1.363 122.674 121.223 0.147 0.000 2.319 220 L HA 0.474 4.817 4.340 0.005 0.000 0.280 220 L C -0.690 176.266 176.870 0.144 0.000 1.099 220 L CA -0.780 54.132 54.840 0.120 0.000 0.828 220 L CB 0.876 42.997 42.059 0.103 0.000 1.150 220 L HN 0.222 nan 8.230 nan 0.000 0.442 221 V N 3.977 123.931 119.914 0.066 0.000 2.398 221 V HA 0.274 4.397 4.120 0.005 0.000 0.282 221 V C -0.164 175.928 176.094 -0.003 0.000 1.014 221 V CA -0.746 61.573 62.300 0.031 0.000 0.838 221 V CB 1.075 32.920 31.823 0.036 0.000 1.018 221 V HN 0.912 nan 8.190 nan 0.000 0.432 222 N N 3.782 122.469 118.700 -0.021 0.000 2.780 222 N HA -0.188 4.555 4.740 0.005 0.000 0.247 222 N C 1.200 176.704 175.510 -0.010 0.000 1.076 222 N CA 1.186 54.223 53.050 -0.022 0.000 0.688 222 N CB -1.021 37.453 38.487 -0.022 0.000 0.957 222 N HN 1.519 nan 8.380 nan 0.000 0.551 223 G N -1.439 107.360 108.800 -0.002 0.000 2.175 223 G HA2 -0.372 3.592 3.960 0.005 0.000 0.265 223 G HA3 -0.372 3.592 3.960 0.005 0.000 0.265 223 G C 0.024 174.930 174.900 0.011 0.000 0.979 223 G CA 1.264 46.368 45.100 0.008 0.000 0.663 223 G HN 0.451 nan 8.290 nan 0.000 0.533 224 K N -0.167 120.236 120.400 0.005 0.000 2.385 224 K HA 0.546 4.869 4.320 0.005 0.000 0.248 224 K C -2.959 173.630 176.600 -0.017 0.000 0.955 224 K CA -2.521 53.763 56.287 -0.004 0.000 0.816 224 K CB 1.873 34.365 32.500 -0.012 0.000 1.250 224 K HN -0.117 nan 8.250 nan 0.000 0.434 225 P HA 0.189 nan 4.420 nan 0.000 0.270 225 P C -0.621 176.605 177.300 -0.123 0.000 1.242 225 P CA -0.006 63.037 63.100 -0.095 0.000 0.768 225 P CB 0.551 32.175 31.700 -0.127 0.000 0.820 226 R N 3.220 123.654 120.500 -0.111 0.000 2.725 226 R HA 0.488 4.831 4.340 0.005 0.000 0.277 226 R C -0.125 176.104 176.300 -0.117 0.000 0.987 226 R CA -1.076 54.962 56.100 -0.104 0.000 0.901 226 R CB 1.540 31.810 30.300 -0.049 0.000 1.207 226 R HN 0.431 nan 8.270 nan 0.000 0.463 227 I N 3.562 124.060 120.570 -0.121 0.000 2.533 227 I HA 0.094 4.267 4.170 0.005 0.000 0.284 227 I C 0.666 176.747 176.117 -0.061 0.000 1.109 227 I CA -0.173 61.063 61.300 -0.107 0.000 1.412 227 I CB 0.405 38.348 38.000 -0.095 0.000 1.396 227 I HN 0.206 nan 8.210 nan 0.000 0.543 228 L N 6.600 127.791 121.223 -0.053 0.000 2.426 228 L HA 0.274 4.617 4.340 0.005 0.000 0.271 228 L C 0.539 177.397 176.870 -0.020 0.000 1.169 228 L CA -0.077 54.753 54.840 -0.017 0.000 0.836 228 L CB 0.500 42.541 42.059 -0.030 0.000 1.112 228 L HN 0.680 nan 8.230 nan 0.000 0.465 229 T N -2.746 111.806 114.554 -0.004 0.000 2.901 229 T HA 0.241 4.594 4.350 0.005 0.000 0.293 229 T C 0.801 175.500 174.700 -0.002 0.000 1.084 229 T CA -0.229 61.865 62.100 -0.010 0.000 1.008 229 T CB 1.706 70.566 68.868 -0.014 0.000 1.170 229 T HN 0.579 nan 8.240 nan 0.000 0.509 230 S N 0.069 115.766 115.700 -0.006 0.000 2.474 230 S HA -0.139 4.335 4.470 0.005 0.000 0.235 230 S C 1.437 176.037 174.600 -0.000 0.000 0.997 230 S CA 1.019 59.218 58.200 -0.002 0.000 0.949 230 S CB -0.718 62.480 63.200 -0.004 0.000 0.766 230 S HN 0.887 nan 8.310 nan 0.000 0.517 231 D N 1.318 121.716 120.400 -0.003 0.000 2.348 231 D HA -0.018 4.626 4.640 0.005 0.000 0.216 231 D C 0.753 177.049 176.300 -0.007 0.000 0.970 231 D CA 0.139 54.135 54.000 -0.006 0.000 0.889 231 D CB -0.281 40.514 40.800 -0.009 0.000 0.912 231 D HN 0.407 nan 8.370 nan 0.000 0.524 232 L N 0.759 121.981 121.223 -0.002 0.000 2.466 232 L HA 0.110 4.453 4.340 0.005 0.000 0.257 232 L C 0.827 177.691 176.870 -0.009 0.000 1.189 232 L CA -0.499 54.338 54.840 -0.005 0.000 0.813 232 L CB 0.604 42.671 42.059 0.013 0.000 1.118 232 L HN -0.175 nan 8.230 nan 0.000 0.471 233 D N 1.451 121.833 120.400 -0.031 0.000 2.713 233 D HA 0.122 4.765 4.640 0.005 0.000 0.229 233 D C 1.251 177.523 176.300 -0.048 0.000 1.136 233 D CA 0.040 54.015 54.000 -0.041 0.000 1.010 233 D CB 0.304 41.066 40.800 -0.062 0.000 1.084 233 D HN 0.420 nan 8.370 nan 0.000 0.495 234 L N 0.846 122.071 121.223 0.004 0.000 2.021 234 L HA -0.225 4.118 4.340 0.005 0.000 0.215 234 L C 2.254 179.138 176.870 0.024 0.000 1.074 234 L CA 1.213 56.095 54.840 0.071 0.000 0.760 234 L CB -0.324 41.791 42.059 0.092 0.000 0.889 234 L HN 0.257 nan 8.230 nan 0.000 0.433 235 E N 0.653 120.844 120.200 -0.016 0.000 2.153 235 E HA -0.241 4.113 4.350 0.005 0.000 0.194 235 E C 2.071 178.596 176.600 -0.125 0.000 0.988 235 E CA 1.437 57.805 56.400 -0.053 0.000 0.811 235 E CB -0.022 29.658 29.700 -0.034 0.000 0.746 235 E HN 0.307 nan 8.360 nan 0.000 0.466 236 K N -0.286 120.035 120.400 -0.133 0.000 2.044 236 K HA -0.018 4.305 4.320 0.005 0.000 0.204 236 K C 2.085 178.532 176.600 -0.255 0.000 1.049 236 K CA 1.058 57.242 56.287 -0.171 0.000 0.945 236 K CB -0.103 32.314 32.500 -0.138 0.000 0.724 236 K HN 0.188 nan 8.250 nan 0.000 0.440 237 L N -0.058 120.951 121.223 -0.356 0.000 2.156 237 L HA -0.025 4.318 4.340 0.005 0.000 0.208 237 L C 0.331 176.604 176.870 -0.995 0.000 1.095 237 L CA 0.669 55.086 54.840 -0.705 0.000 0.770 237 L CB -0.019 41.493 42.059 -0.911 0.000 0.914 237 L HN 0.062 nan 8.230 nan 0.000 0.439 238 F N -0.497 119.375 119.950 -0.130 0.000 2.660 238 F HA 0.403 4.932 4.527 0.003 0.000 0.352 238 F C -2.346 173.307 175.800 -0.245 0.000 1.257 238 F CA -3.010 54.886 58.000 -0.172 0.000 1.200 238 F CB -0.013 38.869 39.000 -0.196 0.000 1.473 238 F HN -0.305 nan 8.300 nan 0.000 0.561 239 P HA -0.082 nan 4.420 nan 0.000 0.263 239 P C -0.388 176.723 177.300 -0.315 0.000 1.168 239 P CA 1.013 63.891 63.100 -0.371 0.000 0.759 239 P CB 0.131 31.562 31.700 -0.447 0.000 0.782 240 Y N 0.797 121.059 120.300 -0.063 0.000 4.929 240 Y HA -0.277 4.276 4.550 0.005 0.000 0.253 240 Y C 1.164 176.965 175.900 -0.165 0.000 0.946 240 Y CA 1.301 59.369 58.100 -0.054 0.000 1.905 240 Y CB -2.164 36.300 38.460 0.007 0.000 1.400 240 Y HN 0.479 nan 8.280 nan 0.000 0.531 241 R N -0.711 119.619 120.500 -0.282 0.000 2.549 241 R HA 0.431 4.774 4.340 0.005 0.000 0.344 241 R C 2.008 178.121 176.300 -0.310 0.000 0.979 241 R CA 0.470 56.161 56.100 -0.682 0.000 1.140 241 R CB 0.263 29.541 30.300 -1.705 0.000 1.377 241 R HN 0.265 nan 8.270 nan 0.000 0.541 242 G N 1.682 110.451 108.800 -0.052 0.000 2.422 242 G HA2 -0.218 3.745 3.960 0.005 0.000 0.218 242 G HA3 -0.218 3.745 3.960 0.005 0.000 0.218 242 G C 1.164 176.073 174.900 0.016 0.000 1.140 242 G CA 0.498 45.594 45.100 -0.007 0.000 0.775 242 G HN 0.527 nan 8.290 nan 0.000 0.545 243 W N 0.383 121.705 121.300 0.037 0.000 2.341 243 W HA 0.003 4.664 4.660 0.001 0.000 0.283 243 W C 1.455 178.031 176.519 0.095 0.000 1.215 243 W CA 0.858 58.243 57.345 0.066 0.000 1.211 243 W CB -0.782 28.727 29.460 0.082 0.000 1.131 243 W HN 0.242 nan 8.180 nan 0.000 0.552 244 L N 0.609 121.298 121.223 -0.890 0.000 2.467 244 L HA 0.253 4.597 4.340 0.005 0.000 0.213 244 L C 2.429 179.095 176.870 -0.340 0.000 1.053 244 L CA 0.848 55.193 54.840 -0.826 0.000 0.847 244 L CB -0.879 40.379 42.059 -1.335 0.000 1.075 244 L HN -0.167 nan 8.230 nan 0.000 0.479 245 L N 0.666 121.756 121.223 -0.221 0.000 2.127 245 L HA -0.209 4.134 4.340 0.005 0.000 0.211 245 L C 2.454 179.275 176.870 -0.083 0.000 1.089 245 L CA 1.794 56.563 54.840 -0.119 0.000 0.757 245 L CB -0.668 41.331 42.059 -0.100 0.000 0.899 245 L HN 0.399 nan 8.230 nan 0.000 0.434 246 K N 0.442 120.801 120.400 -0.068 0.000 2.288 246 K HA -0.138 4.185 4.320 0.005 0.000 0.201 246 K C 1.519 178.099 176.600 -0.033 0.000 1.048 246 K CA 1.020 57.290 56.287 -0.029 0.000 0.956 246 K CB -0.108 32.392 32.500 0.001 0.000 0.746 246 K HN 0.256 nan 8.250 nan 0.000 0.461 247 K N 1.715 122.081 120.400 -0.058 0.000 2.444 247 K HA 0.011 4.334 4.320 0.005 0.000 0.193 247 K C 0.526 177.095 176.600 -0.053 0.000 1.024 247 K CA 0.583 56.842 56.287 -0.047 0.000 1.077 247 K CB 0.444 32.911 32.500 -0.055 0.000 0.833 247 K HN 0.396 nan 8.250 nan 0.000 0.517 248 T N -1.553 112.965 114.554 -0.061 0.000 2.912 248 T HA 0.188 4.542 4.350 0.005 0.000 0.280 248 T C 0.263 174.940 174.700 -0.040 0.000 0.989 248 T CA -0.750 61.317 62.100 -0.055 0.000 0.995 248 T CB 1.023 69.852 68.868 -0.066 0.000 1.077 248 T HN 0.145 nan 8.240 nan 0.000 0.531 249 N N -0.518 118.161 118.700 -0.036 0.000 2.726 249 N HA -0.126 4.618 4.740 0.005 0.000 0.253 249 N C 1.066 176.561 175.510 -0.025 0.000 1.059 249 N CA 1.011 54.042 53.050 -0.030 0.000 0.701 249 N CB -1.282 37.185 38.487 -0.032 0.000 0.899 249 N HN 1.019 nan 8.380 nan 0.000 0.548 250 G N 0.160 108.946 108.800 -0.023 0.000 2.469 250 G HA2 -0.255 3.708 3.960 0.005 0.000 0.220 250 G HA3 -0.255 3.708 3.960 0.005 0.000 0.220 250 G C 0.909 175.799 174.900 -0.017 0.000 1.136 250 G CA 1.080 46.169 45.100 -0.018 0.000 0.759 250 G HN 0.686 nan 8.290 nan 0.000 0.562 251 E N 0.416 120.604 120.200 -0.018 0.000 2.476 251 E HA 0.082 4.435 4.350 0.005 0.000 0.191 251 E C 0.470 177.059 176.600 -0.019 0.000 1.064 251 E CA -0.380 56.009 56.400 -0.018 0.000 0.866 251 E CB -0.102 29.587 29.700 -0.018 0.000 0.952 251 E HN 0.367 nan 8.360 nan 0.000 0.492 252 N N 1.239 119.927 118.700 -0.020 0.000 2.710 252 N HA -0.221 4.522 4.740 0.005 0.000 0.249 252 N C -0.409 175.086 175.510 -0.026 0.000 1.059 252 N CA 0.439 53.476 53.050 -0.022 0.000 0.720 252 N CB -1.043 37.433 38.487 -0.018 0.000 0.983 252 N HN 0.335 nan 8.380 nan 0.000 0.544 253 I N 1.269 121.822 120.570 -0.029 0.000 2.752 253 I HA -0.101 4.072 4.170 0.005 0.000 0.289 253 I C 0.961 177.052 176.117 -0.042 0.000 1.197 253 I CA 1.123 62.402 61.300 -0.035 0.000 1.432 253 I CB 0.270 38.248 38.000 -0.037 0.000 1.359 253 I HN 0.024 nan 8.210 nan 0.000 0.571 254 E N 3.995 124.169 120.200 -0.045 0.000 2.221 254 E HA 0.759 5.112 4.350 0.005 0.000 0.268 254 E C 0.202 176.762 176.600 -0.067 0.000 0.933 254 E CA -0.601 55.769 56.400 -0.051 0.000 0.809 254 E CB 2.172 31.848 29.700 -0.041 0.000 1.190 254 E HN 0.831 nan 8.360 nan 0.000 0.406 255 G N 0.428 109.180 108.800 -0.080 0.000 2.260 255 G HA2 0.285 4.248 3.960 0.005 0.000 0.250 255 G HA3 0.285 4.248 3.960 0.005 0.000 0.250 255 G C -0.437 174.377 174.900 -0.142 0.000 1.340 255 G CA -0.453 44.584 45.100 -0.105 0.000 1.056 255 G HN 0.739 nan 8.290 nan 0.000 0.471 256 G N -0.947 107.735 108.800 -0.196 0.000 3.212 256 G HA2 0.695 4.658 3.960 0.005 0.000 0.188 256 G HA3 0.695 4.658 3.960 0.005 0.000 0.188 256 G C -1.497 173.182 174.900 -0.369 0.000 1.254 256 G CA 0.066 45.007 45.100 -0.266 0.000 0.957 256 G HN 0.516 nan 8.290 nan 0.000 0.596 257 P HA -0.175 nan 4.420 nan 0.000 0.216 257 P C 1.810 178.826 177.300 -0.474 0.000 1.157 257 P CA 1.830 64.607 63.100 -0.537 0.000 0.880 257 P CB 0.114 31.453 31.700 -0.603 0.000 0.791 258 Q N -0.218 119.058 119.800 -0.875 0.000 2.030 258 Q HA -0.260 4.083 4.340 0.005 0.000 0.204 258 Q C 1.872 177.704 176.000 -0.280 0.000 0.986 258 Q CA 1.869 57.249 55.803 -0.706 0.000 0.843 258 Q CB -0.361 27.911 28.738 -0.777 0.000 0.904 258 Q HN 0.133 nan 8.270 nan 0.000 0.420 259 E N 0.166 120.223 120.200 -0.238 0.000 2.204 259 E HA -0.125 4.228 4.350 0.005 0.000 0.195 259 E C 1.609 178.155 176.600 -0.089 0.000 0.990 259 E CA 1.082 57.403 56.400 -0.132 0.000 0.821 259 E CB -0.258 29.369 29.700 -0.122 0.000 0.750 259 E HN 0.500 nan 8.360 nan 0.000 0.477 260 A N 0.227 122.990 122.820 -0.095 0.000 1.930 260 A HA -0.086 4.237 4.320 0.005 0.000 0.217 260 A C 2.054 179.669 177.584 0.051 0.000 1.175 260 A CA 0.940 52.970 52.037 -0.012 0.000 0.627 260 A CB -0.395 18.608 19.000 0.005 0.000 0.815 260 A HN 0.222 nan 8.150 nan 0.000 0.443 261 L N -0.793 120.464 121.223 0.057 0.000 2.270 261 L HA 0.030 4.373 4.340 0.005 0.000 0.210 261 L C 1.259 178.143 176.870 0.023 0.000 1.104 261 L CA 0.248 55.125 54.840 0.061 0.000 0.804 261 L CB -0.291 41.833 42.059 0.108 0.000 0.937 261 L HN 0.269 nan 8.230 nan 0.000 0.450 262 K N 1.657 122.058 120.400 0.003 0.000 2.430 262 K HA -0.126 4.197 4.320 0.005 0.000 0.280 262 K C -0.189 176.408 176.600 -0.006 0.000 1.063 262 K CA 0.498 56.784 56.287 -0.002 0.000 1.071 262 K CB 0.034 32.523 32.500 -0.017 0.000 0.899 262 K HN 0.165 nan 8.250 nan 0.000 0.473 263 D N 0.659 121.056 120.400 -0.004 0.000 3.090 263 D HA -0.181 4.462 4.640 0.005 0.000 0.215 263 D C -0.621 175.669 176.300 -0.016 0.000 1.140 263 D CA 1.184 55.178 54.000 -0.010 0.000 0.937 263 D CB -1.221 39.572 40.800 -0.012 0.000 1.108 263 D HN 0.616 nan 8.370 nan 0.000 0.420 264 A N 0.312 123.123 122.820 -0.016 0.000 2.316 264 A HA 0.391 4.714 4.320 0.005 0.000 0.284 264 A C 1.042 178.601 177.584 -0.041 0.000 1.115 264 A CA -0.255 51.765 52.037 -0.027 0.000 0.812 264 A CB 0.849 19.836 19.000 -0.022 0.000 1.064 264 A HN -0.041 nan 8.150 nan 0.000 0.489 265 D N 0.088 120.455 120.400 -0.056 0.000 2.301 265 D HA 0.153 4.796 4.640 0.005 0.000 0.206 265 D C -0.030 176.208 176.300 -0.103 0.000 0.979 265 D CA 1.177 55.136 54.000 -0.068 0.000 0.874 265 D CB 0.573 41.334 40.800 -0.066 0.000 0.968 265 D HN 0.234 nan 8.370 nan 0.000 0.510 266 V N 1.112 120.951 119.914 -0.124 0.000 2.971 266 V HA 0.398 4.521 4.120 0.005 0.000 0.309 266 V C -1.142 174.839 176.094 -0.189 0.000 1.130 266 V CA -0.992 61.191 62.300 -0.194 0.000 0.964 266 V CB 3.081 34.755 31.823 -0.248 0.000 1.029 266 V HN -0.077 nan 8.190 nan 0.000 0.427 267 L N 4.613 125.689 121.223 -0.246 0.000 2.410 267 L HA 0.777 5.120 4.340 0.005 0.000 0.270 267 L C -1.265 175.432 176.870 -0.289 0.000 0.983 267 L CA 0.066 54.751 54.840 -0.259 0.000 0.822 267 L CB 1.598 43.494 42.059 -0.271 0.000 1.285 267 L HN 0.600 nan 8.230 nan 0.000 0.409 268 I N 3.696 124.100 120.570 -0.276 0.000 2.499 268 I HA 0.543 4.716 4.170 0.005 0.000 0.288 268 I C -0.696 175.204 176.117 -0.361 0.000 1.048 268 I CA -0.410 60.736 61.300 -0.256 0.000 1.062 268 I CB 2.166 40.075 38.000 -0.151 0.000 1.238 268 I HN 0.643 nan 8.210 nan 0.000 0.426 269 S N 5.301 120.696 115.700 -0.508 0.000 2.541 269 S HA 0.718 5.191 4.470 0.005 0.000 0.280 269 S C -1.273 173.000 174.600 -0.545 0.000 1.112 269 S CA -0.337 57.630 58.200 -0.389 0.000 0.925 269 S CB 0.980 63.990 63.200 -0.318 0.000 1.067 269 S HN 0.379 nan 8.310 nan 0.000 0.479 270 F N 2.859 122.882 119.950 0.121 0.000 2.584 270 F HA 0.322 4.851 4.527 0.004 0.000 0.328 270 F C 0.930 176.803 175.800 0.121 0.000 1.407 270 F CA -0.479 57.582 58.000 0.103 0.000 1.145 270 F CB 0.954 40.011 39.000 0.096 0.000 1.440 270 F HN 0.652 nan 8.300 nan 0.000 0.580 271 T N -2.721 111.971 114.554 0.231 0.000 2.555 271 T HA 0.554 4.907 4.350 0.005 0.000 0.234 271 T C 0.368 175.158 174.700 0.150 0.000 0.837 271 T CA -1.106 61.117 62.100 0.204 0.000 1.163 271 T CB 0.798 69.805 68.868 0.232 0.000 1.556 271 T HN 0.141 nan 8.240 nan 0.000 0.520 272 R N 2.342 122.922 120.500 0.134 0.000 2.590 272 R HA 0.329 4.672 4.340 0.005 0.000 0.274 272 R C -1.930 174.421 176.300 0.085 0.000 1.061 272 R CA -1.289 54.872 56.100 0.101 0.000 1.081 272 R CB 0.007 30.364 30.300 0.094 0.000 0.984 272 R HN 0.542 nan 8.270 nan 0.000 0.448 273 P HA 0.098 nan 4.420 nan 0.000 0.318 273 P C 0.074 177.400 177.300 0.044 0.000 1.309 273 P CA 0.000 63.133 63.100 0.055 0.000 0.736 273 P CB 0.277 32.009 31.700 0.052 0.000 1.440 274 G N -0.760 108.063 108.800 0.038 0.000 2.916 274 G HA2 -0.120 3.843 3.960 0.005 0.000 0.533 274 G HA3 -0.120 3.843 3.960 0.005 0.000 0.533 274 G C -2.739 172.173 174.900 0.020 0.000 1.516 274 G CA -0.408 44.710 45.100 0.029 0.000 0.944 274 G HN 0.636 nan 8.290 nan 0.000 0.555 275 P HA 0.440 nan 4.420 nan 0.000 0.277 275 P C 1.119 178.403 177.300 -0.027 0.000 1.271 275 P CA 1.325 64.417 63.100 -0.012 0.000 0.795 275 P CB 0.640 32.333 31.700 -0.012 0.000 1.101 276 G N -1.138 107.626 108.800 -0.061 0.000 2.189 276 G HA2 -0.284 3.679 3.960 0.005 0.000 0.267 276 G HA3 -0.284 3.679 3.960 0.005 0.000 0.267 276 G C 0.885 175.731 174.900 -0.090 0.000 0.975 276 G CA 0.366 45.411 45.100 -0.091 0.000 0.644 276 G HN 0.374 nan 8.290 nan 0.000 0.537 277 V N 0.136 120.029 119.914 -0.035 0.000 2.548 277 V HA 0.213 4.336 4.120 0.005 0.000 0.249 277 V C 1.456 177.577 176.094 0.046 0.000 1.055 277 V CA 1.742 64.061 62.300 0.032 0.000 1.065 277 V CB -0.026 31.845 31.823 0.080 0.000 0.681 277 V HN 0.475 nan 8.190 nan 0.000 0.462 278 I N 1.235 121.781 120.570 -0.041 0.000 2.411 278 I HA 0.317 4.490 4.170 0.005 0.000 0.284 278 I C -0.363 175.540 176.117 -0.356 0.000 1.012 278 I CA -0.652 60.615 61.300 -0.054 0.000 1.119 278 I CB 1.485 39.530 38.000 0.074 0.000 1.261 278 I HN 0.010 nan 8.210 nan 0.000 0.448 279 K N 8.107 127.940 120.400 -0.945 0.000 2.298 279 K HA 0.244 4.568 4.320 0.005 0.000 0.280 279 K C -1.607 174.698 176.600 -0.492 0.000 1.032 279 K CA -1.815 53.954 56.287 -0.864 0.000 0.958 279 K CB 0.900 32.581 32.500 -1.365 0.000 0.978 279 K HN 0.281 nan 8.250 nan 0.000 0.472 280 P HA -0.167 nan 4.420 nan 0.000 0.221 280 P C 0.507 177.760 177.300 -0.077 0.000 1.145 280 P CA 1.342 64.360 63.100 -0.136 0.000 0.795 280 P CB 0.474 32.107 31.700 -0.112 0.000 0.775 281 Q N -1.281 118.445 119.800 -0.123 0.000 2.167 281 Q HA -0.120 4.223 4.340 0.005 0.000 0.202 281 Q C 1.986 178.106 176.000 0.200 0.000 0.970 281 Q CA 1.432 57.245 55.803 0.017 0.000 0.855 281 Q CB -0.816 27.935 28.738 0.022 0.000 0.911 281 Q HN 0.371 nan 8.270 nan 0.000 0.438 282 W N -0.206 121.100 121.300 0.010 0.000 2.436 282 W HA 0.058 4.722 4.660 0.007 0.000 0.284 282 W C 1.530 178.051 176.519 0.004 0.000 1.225 282 W CA -0.058 57.299 57.345 0.019 0.000 1.271 282 W CB -0.531 28.956 29.460 0.045 0.000 1.114 282 W HN 0.117 nan 8.180 nan 0.000 0.559 283 I N 0.766 121.455 120.570 0.197 0.000 2.493 283 I HA -0.188 3.985 4.170 0.005 0.000 0.254 283 I C 1.786 177.939 176.117 0.060 0.000 1.160 283 I CA 1.154 62.508 61.300 0.090 0.000 1.445 283 I CB -1.308 36.705 38.000 0.023 0.000 1.086 283 I HN 0.148 nan 8.210 nan 0.000 0.433 284 E N 0.478 120.719 120.200 0.068 0.000 2.208 284 E HA -0.101 4.252 4.350 0.005 0.000 0.193 284 E C 0.821 177.449 176.600 0.046 0.000 0.988 284 E CA 0.454 56.881 56.400 0.045 0.000 0.828 284 E CB 0.198 29.923 29.700 0.042 0.000 0.763 284 E HN 0.364 nan 8.360 nan 0.000 0.478 288 E N 0.361 120.551 120.200 -0.017 0.000 2.390 288 E HA 0.097 4.450 4.350 0.005 0.000 0.261 288 E C -0.810 175.777 176.600 -0.022 0.000 1.076 288 E CA 0.161 56.551 56.400 -0.016 0.000 0.905 288 E CB 0.256 29.948 29.700 -0.014 0.000 0.984 288 E HN 0.431 nan 8.360 nan 0.000 0.427 289 D N 0.497 120.885 120.400 -0.021 0.000 2.746 289 D HA -0.188 4.455 4.640 0.005 0.000 0.236 289 D C -0.770 175.509 176.300 -0.035 0.000 1.129 289 D CA 0.989 54.974 54.000 -0.025 0.000 0.691 289 D CB -1.585 39.201 40.800 -0.024 0.000 1.077 289 D HN 0.550 nan 8.370 nan 0.000 0.432 290 A N 0.285 123.084 122.820 -0.036 0.000 2.511 290 A HA 0.433 4.756 4.320 0.005 0.000 0.242 290 A C 0.767 178.315 177.584 -0.059 0.000 1.069 290 A CA 0.135 52.142 52.037 -0.051 0.000 0.763 290 A CB 0.456 19.431 19.000 -0.042 0.000 1.001 290 A HN 0.350 nan 8.150 nan 0.000 0.498 291 I N 2.632 123.142 120.570 -0.099 0.000 2.354 291 I HA 0.363 4.536 4.170 0.005 0.000 0.292 291 I C -0.731 175.298 176.117 -0.147 0.000 0.989 291 I CA -0.590 60.636 61.300 -0.123 0.000 1.188 291 I CB 1.736 39.595 38.000 -0.236 0.000 1.342 291 I HN 0.264 nan 8.210 nan 0.000 0.457 292 V N 6.956 126.859 119.914 -0.018 0.000 2.444 292 V HA 0.360 4.483 4.120 0.005 0.000 0.294 292 V C -0.776 175.480 176.094 0.269 0.000 1.022 292 V CA -0.414 61.890 62.300 0.007 0.000 0.850 292 V CB 1.711 33.515 31.823 -0.031 0.000 0.992 292 V HN 0.413 nan 8.190 nan 0.000 0.426 293 F N 6.345 126.182 119.950 -0.189 0.000 2.449 293 F HA 0.450 4.980 4.527 0.006 0.000 0.329 293 F C -2.417 173.222 175.800 -0.269 0.000 1.245 293 F CA -3.394 54.485 58.000 -0.203 0.000 1.193 293 F CB 1.373 40.250 39.000 -0.205 0.000 1.425 293 F HN 0.315 nan 8.300 nan 0.000 0.544 294 P HA 0.248 nan 4.420 nan 0.000 0.280 294 P C 0.269 177.487 177.300 -0.137 0.000 1.386 294 P CA 0.128 63.141 63.100 -0.145 0.000 0.899 294 P CB 0.686 32.315 31.700 -0.119 0.000 1.098 295 L N 1.702 122.809 121.223 -0.194 0.000 2.984 295 L HA 0.381 4.724 4.340 0.005 0.000 0.246 295 L C 1.024 177.895 176.870 0.002 0.000 1.268 295 L CA -0.525 54.240 54.840 -0.125 0.000 1.054 295 L CB 0.016 41.941 42.059 -0.224 0.000 1.393 295 L HN 0.270 nan 8.230 nan 0.000 0.532 296 A N 0.592 123.419 122.820 0.012 0.000 2.386 296 A HA 0.281 4.604 4.320 0.005 0.000 0.248 296 A C -0.000 177.625 177.584 0.069 0.000 1.082 296 A CA -0.111 51.970 52.037 0.074 0.000 0.789 296 A CB 0.363 19.403 19.000 0.067 0.000 1.025 296 A HN 0.347 nan 8.150 nan 0.000 0.490 297 N N 0.836 119.585 118.700 0.081 0.000 2.361 297 N HA 0.458 5.201 4.740 0.005 0.000 0.302 297 N C -2.355 173.189 175.510 0.055 0.000 1.074 297 N CA -1.842 51.247 53.050 0.064 0.000 0.850 297 N CB 2.030 40.556 38.487 0.065 0.000 1.228 297 N HN 0.173 nan 8.380 nan 0.000 0.491 298 P HA 0.131 nan 4.420 nan 0.000 0.230 298 P C -0.235 177.094 177.300 0.047 0.000 1.168 298 P CA 0.394 63.516 63.100 0.037 0.000 0.793 298 P CB 0.591 32.306 31.700 0.025 0.000 0.851 299 V N 2.372 122.318 119.914 0.053 0.000 2.513 299 V HA 0.350 4.473 4.120 0.005 0.000 0.299 299 V C -2.312 173.818 176.094 0.059 0.000 1.035 299 V CA -2.409 59.934 62.300 0.072 0.000 0.889 299 V CB 1.924 33.785 31.823 0.063 0.000 0.988 299 V HN -0.065 nan 8.190 nan 0.000 0.440 300 P HA 0.166 nan 4.420 nan 0.000 0.272 300 P C 0.218 177.511 177.300 -0.012 0.000 1.223 300 P CA -0.088 63.013 63.100 0.001 0.000 0.784 300 P CB 1.238 32.909 31.700 -0.049 0.000 0.923 301 E N 1.052 121.241 120.200 -0.018 0.000 2.187 301 E HA -0.104 4.249 4.350 0.005 0.000 0.199 301 E C 0.847 177.425 176.600 -0.038 0.000 1.004 301 E CA 1.291 57.688 56.400 -0.006 0.000 0.813 301 E CB -0.173 29.534 29.700 0.011 0.000 0.736 301 E HN 0.459 nan 8.360 nan 0.000 0.468 302 I N -0.181 120.346 120.570 -0.071 0.000 2.656 302 I HA 0.188 4.361 4.170 0.005 0.000 0.292 302 I C -1.245 174.795 176.117 -0.129 0.000 1.144 302 I CA -0.941 60.302 61.300 -0.095 0.000 1.038 302 I CB 1.143 39.080 38.000 -0.104 0.000 1.244 302 I HN -0.154 nan 8.210 nan 0.000 0.420 303 L N 8.167 129.311 121.223 -0.131 0.000 2.439 303 L HA 0.264 4.608 4.340 0.005 0.000 0.269 303 L C -1.653 175.060 176.870 -0.261 0.000 1.179 303 L CA -1.307 53.409 54.840 -0.207 0.000 0.828 303 L CB 0.229 42.224 42.059 -0.106 0.000 1.106 303 L HN 0.482 nan 8.230 nan 0.000 0.467 304 P HA -0.244 nan 4.420 nan 0.000 0.214 304 P C 1.298 178.489 177.300 -0.182 0.000 1.169 304 P CA 1.368 64.268 63.100 -0.333 0.000 0.908 304 P CB 0.018 31.427 31.700 -0.486 0.000 0.791 305 E N -0.004 120.108 120.200 -0.146 0.000 2.130 305 E HA -0.244 4.109 4.350 0.005 0.000 0.196 305 E C 1.575 178.133 176.600 -0.070 0.000 0.998 305 E CA 1.386 57.742 56.400 -0.075 0.000 0.806 305 E CB -1.098 28.580 29.700 -0.036 0.000 0.738 305 E HN 0.308 nan 8.360 nan 0.000 0.459 306 E N 1.074 121.223 120.200 -0.085 0.000 2.107 306 E HA -0.019 4.334 4.350 0.005 0.000 0.191 306 E C 2.099 178.652 176.600 -0.077 0.000 0.982 306 E CA 1.201 57.555 56.400 -0.077 0.000 0.809 306 E CB -0.257 29.391 29.700 -0.087 0.000 0.756 306 E HN 0.430 nan 8.360 nan 0.000 0.459 307 A N 1.603 124.370 122.820 -0.089 0.000 1.897 307 A HA -0.136 4.187 4.320 0.005 0.000 0.215 307 A C 2.057 179.607 177.584 -0.057 0.000 1.181 307 A CA 1.218 53.210 52.037 -0.075 0.000 0.620 307 A CB -0.229 18.719 19.000 -0.086 0.000 0.821 307 A HN 0.077 nan 8.150 nan 0.000 0.443 308 K N -0.368 119.997 120.400 -0.059 0.000 2.148 308 K HA -0.088 4.235 4.320 0.005 0.000 0.204 308 K C 2.020 178.599 176.600 -0.034 0.000 1.050 308 K CA 1.334 57.596 56.287 -0.043 0.000 0.942 308 K CB -0.075 32.400 32.500 -0.042 0.000 0.724 308 K HN 0.448 nan 8.250 nan 0.000 0.446 309 K N 0.612 120.990 120.400 -0.038 0.000 2.365 309 K HA -0.022 4.301 4.320 0.005 0.000 0.199 309 K C 1.271 177.854 176.600 -0.028 0.000 1.045 309 K CA 0.782 57.050 56.287 -0.031 0.000 0.962 309 K CB 0.172 32.651 32.500 -0.034 0.000 0.759 309 K HN 0.067 nan 8.250 nan 0.000 0.469 310 A N -0.349 122.452 122.820 -0.031 0.000 2.423 310 A HA 0.330 4.653 4.320 0.005 0.000 0.246 310 A C 1.056 178.631 177.584 -0.015 0.000 1.278 310 A CA 0.446 52.469 52.037 -0.023 0.000 0.903 310 A CB 0.087 19.070 19.000 -0.027 0.000 0.997 310 A HN 0.452 nan 8.150 nan 0.000 0.510 311 G N -1.526 107.263 108.800 -0.018 0.000 2.238 311 G HA2 0.107 4.070 3.960 0.005 0.000 0.217 311 G HA3 0.107 4.070 3.960 0.005 0.000 0.217 311 G C 0.556 175.444 174.900 -0.019 0.000 0.996 311 G CA -0.027 45.064 45.100 -0.015 0.000 0.632 311 G HN 1.607 nan 8.290 nan 0.000 0.503 312 A N 0.385 123.190 122.820 -0.024 0.000 2.520 312 A HA 0.635 4.958 4.320 0.005 0.000 0.245 312 A C 1.242 178.812 177.584 -0.023 0.000 1.072 312 A CA 1.357 53.378 52.037 -0.027 0.000 0.761 312 A CB 0.279 19.259 19.000 -0.033 0.000 1.004 312 A HN 0.665 nan 8.150 nan 0.000 0.499 313 R N 1.650 122.138 120.500 -0.019 0.000 2.189 313 R HA 0.279 4.622 4.340 0.005 0.000 0.203 313 R C -0.277 176.020 176.300 -0.005 0.000 1.012 313 R CA 0.636 56.728 56.100 -0.013 0.000 1.015 313 R CB 0.045 30.337 30.300 -0.013 0.000 0.938 313 R HN 0.749 nan 8.270 nan 0.000 0.472 314 I N 1.111 121.683 120.570 0.004 0.000 2.533 314 I HA 0.306 4.479 4.170 0.005 0.000 0.290 314 I C -1.282 174.871 176.117 0.060 0.000 1.056 314 I CA -1.070 60.250 61.300 0.034 0.000 1.057 314 I CB 2.564 40.602 38.000 0.063 0.000 1.240 314 I HN -0.256 nan 8.210 nan 0.000 0.423 315 V N 4.831 124.769 119.914 0.040 0.000 2.577 315 V HA 0.791 4.914 4.120 0.005 0.000 0.303 315 V C -0.305 175.764 176.094 -0.041 0.000 1.042 315 V CA -0.440 61.871 62.300 0.019 0.000 0.872 315 V CB 1.816 33.597 31.823 -0.070 0.000 0.998 315 V HN 0.825 nan 8.190 nan 0.000 0.423 316 A N 3.409 126.164 122.820 -0.108 0.000 2.365 316 A HA 0.998 5.321 4.320 0.005 0.000 0.318 316 A C -0.082 177.304 177.584 -0.329 0.000 1.091 316 A CA -0.150 51.666 52.037 -0.368 0.000 0.763 316 A CB 1.979 20.389 19.000 -0.984 0.000 1.248 316 A HN 0.989 nan 8.150 nan 0.000 0.442 317 T N -1.935 112.483 114.554 -0.228 0.000 2.831 317 T HA 0.642 4.995 4.350 0.005 0.000 0.287 317 T C 0.777 175.422 174.700 -0.091 0.000 1.070 317 T CA 0.118 62.140 62.100 -0.130 0.000 1.010 317 T CB 1.324 70.184 68.868 -0.014 0.000 1.264 317 T HN 1.174 nan 8.240 nan 0.000 0.532 318 G N -0.412 108.372 108.800 -0.027 0.000 3.088 318 G HA2 0.235 4.198 3.960 0.005 0.000 0.217 318 G HA3 0.235 4.198 3.960 0.005 0.000 0.217 318 G C 0.471 175.379 174.900 0.013 0.000 1.159 318 G CA -0.433 44.662 45.100 -0.008 0.000 0.760 318 G HN 0.651 nan 8.290 nan 0.000 0.550 319 R N 0.404 120.934 120.500 0.050 0.000 2.457 319 R HA 0.348 4.691 4.340 0.005 0.000 0.284 319 R C 1.429 177.725 176.300 -0.007 0.000 1.024 319 R CA 0.258 56.374 56.100 0.026 0.000 1.025 319 R CB 1.389 31.713 30.300 0.040 0.000 1.063 319 R HN 0.169 nan 8.270 nan 0.000 0.493 320 S N -0.109 115.560 115.700 -0.052 0.000 2.527 320 S HA -0.088 4.385 4.470 0.005 0.000 0.222 320 S C 0.779 175.322 174.600 -0.095 0.000 0.985 320 S CA 0.687 58.851 58.200 -0.060 0.000 0.921 320 S CB -0.041 63.126 63.200 -0.056 0.000 0.772 320 S HN 0.729 nan 8.310 nan 0.000 0.529 321 D N -0.461 119.826 120.400 -0.188 0.000 2.325 321 D HA 0.140 4.783 4.640 0.005 0.000 0.225 321 D C -0.399 175.698 176.300 -0.338 0.000 1.096 321 D CA -0.186 53.650 54.000 -0.273 0.000 0.844 321 D CB -0.435 40.157 40.800 -0.346 0.000 0.925 321 D HN 0.417 nan 8.370 nan 0.000 0.513 322 Y N -0.332 119.942 120.300 -0.042 0.000 2.570 322 Y HA 0.518 5.071 4.550 0.005 0.000 0.345 322 Y C -2.161 173.707 175.900 -0.054 0.000 1.014 322 Y CA -2.979 55.093 58.100 -0.046 0.000 1.063 322 Y CB 1.104 39.532 38.460 -0.053 0.000 1.272 322 Y HN -0.271 nan 8.280 nan 0.000 0.477 323 P HA 0.160 nan 4.420 nan 0.000 0.272 323 P C -0.844 176.455 177.300 -0.001 0.000 1.240 323 P CA -0.094 63.030 63.100 0.040 0.000 0.791 323 P CB 0.398 32.114 31.700 0.026 0.000 0.978 324 N N -0.694 117.984 118.700 -0.036 0.000 2.708 324 N HA -0.203 4.540 4.740 0.005 0.000 0.255 324 N C -0.299 175.137 175.510 -0.124 0.000 1.046 324 N CA 0.661 53.660 53.050 -0.086 0.000 0.715 324 N CB -1.489 36.934 38.487 -0.106 0.000 0.895 324 N HN 0.626 nan 8.380 nan 0.000 0.545 325 Q N 0.987 120.736 119.800 -0.086 0.000 2.296 325 Q HA 0.153 4.496 4.340 0.005 0.000 0.263 325 Q C 0.030 175.959 176.000 -0.118 0.000 1.026 325 Q CA -0.335 55.416 55.803 -0.087 0.000 0.912 325 Q CB 0.429 29.135 28.738 -0.053 0.000 1.198 325 Q HN 0.193 nan 8.270 nan 0.000 0.407 326 I N 4.883 125.361 120.570 -0.153 0.000 2.357 326 I HA 0.058 4.231 4.170 0.005 0.000 0.300 326 I C 0.049 176.129 176.117 -0.062 0.000 1.159 326 I CA 0.141 61.359 61.300 -0.137 0.000 1.339 326 I CB -0.767 37.115 38.000 -0.195 0.000 1.458 326 I HN 0.566 nan 8.210 nan 0.000 0.577 327 N N 4.957 123.622 118.700 -0.059 0.000 2.437 327 N HA 0.144 4.887 4.740 0.005 0.000 0.259 327 N C 0.881 176.378 175.510 -0.022 0.000 0.983 327 N CA -0.216 52.809 53.050 -0.041 0.000 0.937 327 N CB 0.822 39.263 38.487 -0.076 0.000 1.122 327 N HN 0.262 nan 8.380 nan 0.000 0.499 328 N N 1.945 120.668 118.700 0.038 0.000 2.334 328 N HA -0.160 4.584 4.740 0.005 0.000 0.187 328 N C 1.413 176.961 175.510 0.063 0.000 1.016 328 N CA 0.495 53.610 53.050 0.110 0.000 0.879 328 N CB -0.004 38.594 38.487 0.185 0.000 0.965 328 N HN 0.510 nan 8.380 nan 0.000 0.438 329 L N 0.430 121.618 121.223 -0.058 0.000 2.191 329 L HA -0.024 4.319 4.340 0.005 0.000 0.212 329 L C 1.500 178.152 176.870 -0.365 0.000 1.103 329 L CA 1.258 55.893 54.840 -0.340 0.000 0.769 329 L CB -0.396 41.464 42.059 -0.333 0.000 0.908 329 L HN 0.218 nan 8.230 nan 0.000 0.438 330 L N -1.166 119.941 121.223 -0.195 0.000 2.265 330 L HA -0.088 4.255 4.340 0.005 0.000 0.215 330 L C 2.176 178.966 176.870 -0.133 0.000 1.117 330 L CA 0.956 55.684 54.840 -0.187 0.000 0.782 330 L CB -0.991 40.952 42.059 -0.193 0.000 0.914 330 L HN 0.456 nan 8.230 nan 0.000 0.441 331 G N 0.228 108.962 108.800 -0.111 0.000 2.695 331 G HA2 -0.170 3.793 3.960 0.005 0.000 0.219 331 G HA3 -0.170 3.793 3.960 0.005 0.000 0.219 331 G C 1.234 176.100 174.900 -0.057 0.000 1.295 331 G CA 0.507 45.593 45.100 -0.022 0.000 0.882 331 G HN 0.336 nan 8.290 nan 0.000 0.570 332 F N 2.122 122.087 119.950 0.025 0.000 2.141 332 F HA -0.031 4.498 4.527 0.005 0.000 0.300 332 F C -0.243 175.569 175.800 0.020 0.000 1.079 332 F CA 1.317 59.290 58.000 -0.045 0.000 1.264 332 F CB -1.865 37.118 39.000 -0.029 0.000 1.011 332 F HN 0.156 nan 8.300 nan 0.000 0.487 333 P HA -0.011 nan 4.420 nan 0.000 0.216 333 P C 2.031 179.389 177.300 0.097 0.000 1.153 333 P CA 2.266 65.257 63.100 -0.182 0.000 0.848 333 P CB -0.401 30.962 31.700 -0.561 0.000 0.787 334 G N -0.679 108.209 108.800 0.146 0.000 2.408 334 G HA2 -0.145 3.818 3.960 0.005 0.000 0.215 334 G HA3 -0.145 3.818 3.960 0.005 0.000 0.215 334 G C 1.512 176.471 174.900 0.097 0.000 1.156 334 G CA 0.247 45.452 45.100 0.174 0.000 0.793 334 G HN 0.206 nan 8.290 nan 0.000 0.535 335 I N -0.402 120.191 120.570 0.039 0.000 2.226 335 I HA -0.093 4.080 4.170 0.005 0.000 0.245 335 I C 2.358 178.414 176.117 -0.101 0.000 1.100 335 I CA 0.901 62.150 61.300 -0.086 0.000 1.374 335 I CB -0.186 37.646 38.000 -0.279 0.000 1.057 335 I HN 0.072 nan 8.210 nan 0.000 0.413 336 F N 0.785 120.750 119.950 0.025 0.000 2.206 336 F HA -0.151 4.379 4.527 0.006 0.000 0.298 336 F C 2.678 178.543 175.800 0.108 0.000 1.090 336 F CA 1.244 59.303 58.000 0.098 0.000 1.323 336 F CB -0.319 38.836 39.000 0.258 0.000 1.028 336 F HN -0.081 nan 8.300 nan 0.000 0.492 337 R N 0.686 121.356 120.500 0.284 0.000 2.083 337 R HA -0.109 4.234 4.340 0.005 0.000 0.237 337 R C 2.291 178.684 176.300 0.155 0.000 1.137 337 R CA 1.959 58.174 56.100 0.191 0.000 0.951 337 R CB -1.341 29.035 30.300 0.126 0.000 0.851 337 R HN 0.260 nan 8.270 nan 0.000 0.434 338 G N -0.667 108.200 108.800 0.111 0.000 2.394 338 G HA2 -0.121 3.842 3.960 0.005 0.000 0.215 338 G HA3 -0.121 3.842 3.960 0.005 0.000 0.215 338 G C 1.568 176.512 174.900 0.073 0.000 1.165 338 G CA 0.588 45.742 45.100 0.090 0.000 0.784 338 G HN 0.498 nan 8.290 nan 0.000 0.535 339 A N 0.770 123.607 122.820 0.028 0.000 1.877 339 A HA 0.094 4.417 4.320 0.005 0.000 0.216 339 A C 2.417 180.034 177.584 0.056 0.000 1.186 339 A CA 1.236 53.270 52.037 -0.004 0.000 0.620 339 A CB -0.461 18.467 19.000 -0.121 0.000 0.822 339 A HN 0.334 nan 8.150 nan 0.000 0.443 340 L N -0.523 120.774 121.223 0.123 0.000 2.083 340 L HA -0.178 4.165 4.340 0.005 0.000 0.209 340 L C 1.795 178.753 176.870 0.147 0.000 1.083 340 L CA 1.310 56.248 54.840 0.164 0.000 0.752 340 L CB -0.626 41.575 42.059 0.236 0.000 0.899 340 L HN 0.262 nan 8.230 nan 0.000 0.433 341 D N -0.442 120.067 120.400 0.183 0.000 2.310 341 D HA -0.102 4.541 4.640 0.005 0.000 0.212 341 D C 1.751 178.131 176.300 0.134 0.000 0.965 341 D CA 1.172 55.313 54.000 0.234 0.000 0.879 341 D CB 0.191 41.199 40.800 0.346 0.000 0.921 341 D HN 0.347 nan 8.370 nan 0.000 0.510 342 V N -2.973 116.981 119.914 0.066 0.000 3.380 342 V HA 0.329 4.452 4.120 0.005 0.000 0.307 342 V C 0.829 176.888 176.094 -0.059 0.000 1.434 342 V CA -0.437 61.865 62.300 0.004 0.000 1.075 342 V CB -0.332 31.501 31.823 0.017 0.000 0.954 342 V HN 0.059 nan 8.190 nan 0.000 0.444 343 R N 0.739 121.194 120.500 -0.075 0.000 3.333 343 R HA -0.185 4.158 4.340 0.005 0.000 0.256 343 R C 0.398 176.637 176.300 -0.101 0.000 1.010 343 R CA 0.498 56.496 56.100 -0.171 0.000 0.680 343 R CB -1.383 28.673 30.300 -0.407 0.000 1.102 343 R HN 1.074 nan 8.270 nan 0.000 0.440 344 A N 1.297 124.096 122.820 -0.035 0.000 2.477 344 A HA 0.107 4.430 4.320 0.005 0.000 0.246 344 A C 1.398 178.984 177.584 0.004 0.000 1.078 344 A CA 0.317 52.344 52.037 -0.016 0.000 0.770 344 A CB 0.254 19.248 19.000 -0.009 0.000 1.011 344 A HN 0.680 nan 8.150 nan 0.000 0.494 345 R N 1.102 121.607 120.500 0.008 0.000 2.280 345 R HA 0.060 4.403 4.340 0.005 0.000 0.207 345 R C 0.289 176.613 176.300 0.040 0.000 1.043 345 R CA 1.303 57.422 56.100 0.030 0.000 1.006 345 R CB -0.194 30.121 30.300 0.025 0.000 0.885 345 R HN 0.594 nan 8.270 nan 0.000 0.467 346 T N -0.312 114.259 114.554 0.028 0.000 2.775 346 T HA 0.403 4.756 4.350 0.005 0.000 0.320 346 T C -1.763 172.948 174.700 0.018 0.000 1.597 346 T CA -0.746 61.374 62.100 0.034 0.000 1.022 346 T CB 1.353 70.243 68.868 0.038 0.000 1.485 346 T HN 0.138 nan 8.240 nan 0.000 0.494 347 I N 3.911 124.499 120.570 0.030 0.000 2.330 347 I HA 0.332 4.505 4.170 0.005 0.000 0.286 347 I C 1.070 177.231 176.117 0.073 0.000 1.025 347 I CA -0.608 60.710 61.300 0.029 0.000 1.197 347 I CB 1.581 39.595 38.000 0.023 0.000 1.358 347 I HN 0.762 nan 8.210 nan 0.000 0.467 348 T N 0.097 114.685 114.554 0.056 0.000 2.847 348 T HA 0.213 4.566 4.350 0.005 0.000 0.279 348 T C 0.769 175.514 174.700 0.076 0.000 0.984 348 T CA -0.652 61.485 62.100 0.060 0.000 0.988 348 T CB 1.534 70.427 68.868 0.042 0.000 1.040 348 T HN 0.381 nan 8.240 nan 0.000 0.528 349 D N 0.812 121.254 120.400 0.071 0.000 2.144 349 D HA -0.006 4.637 4.640 0.005 0.000 0.199 349 D C 1.597 177.935 176.300 0.064 0.000 0.984 349 D CA 1.292 55.337 54.000 0.074 0.000 0.834 349 D CB -0.514 40.328 40.800 0.072 0.000 0.955 349 D HN 0.739 nan 8.370 nan 0.000 0.465 353 I N 1.788 122.396 120.570 0.062 0.000 2.353 353 I HA -0.158 4.015 4.170 0.005 0.000 0.248 353 I C 2.722 178.860 176.117 0.035 0.000 1.119 353 I CA 1.651 62.979 61.300 0.047 0.000 1.417 353 I CB -0.127 37.897 38.000 0.039 0.000 1.078 353 I HN 0.279 nan 8.210 nan 0.000 0.421 354 A N 0.750 123.588 122.820 0.031 0.000 1.933 354 A HA -0.156 4.167 4.320 0.005 0.000 0.218 354 A C 2.516 180.110 177.584 0.017 0.000 1.175 354 A CA 1.784 53.834 52.037 0.022 0.000 0.628 354 A CB -0.723 18.290 19.000 0.020 0.000 0.814 354 A HN 0.424 nan 8.150 nan 0.000 0.444 355 A N -0.153 122.680 122.820 0.022 0.000 1.930 355 A HA 0.197 4.520 4.320 0.005 0.000 0.217 355 A C 2.485 180.074 177.584 0.009 0.000 1.175 355 A CA 1.911 53.956 52.037 0.013 0.000 0.627 355 A CB -0.942 18.071 19.000 0.022 0.000 0.815 355 A HN 1.006 nan 8.150 nan 0.000 0.443 356 A N 0.158 122.994 122.820 0.026 0.000 1.877 356 A HA -0.187 4.136 4.320 0.005 0.000 0.216 356 A C 2.097 179.686 177.584 0.009 0.000 1.186 356 A CA 1.850 53.902 52.037 0.024 0.000 0.620 356 A CB -0.463 18.562 19.000 0.041 0.000 0.822 356 A HN 0.544 nan 8.150 nan 0.000 0.443 357 K N -0.333 120.072 120.400 0.009 0.000 2.148 357 K HA 0.006 4.329 4.320 0.005 0.000 0.204 357 K C 2.197 178.792 176.600 -0.009 0.000 1.050 357 K CA 0.958 57.247 56.287 0.003 0.000 0.942 357 K CB -0.261 32.243 32.500 0.006 0.000 0.724 357 K HN 0.455 nan 8.250 nan 0.000 0.446 358 A N 1.416 124.227 122.820 -0.014 0.000 1.897 358 A HA -0.073 4.250 4.320 0.005 0.000 0.215 358 A C 2.082 179.635 177.584 -0.050 0.000 1.181 358 A CA 0.962 52.983 52.037 -0.027 0.000 0.620 358 A CB -0.420 18.565 19.000 -0.025 0.000 0.821 358 A HN 0.130 nan 8.150 nan 0.000 0.443 359 I N -0.168 120.367 120.570 -0.059 0.000 2.226 359 I HA -0.269 3.904 4.170 0.005 0.000 0.245 359 I C 2.964 179.040 176.117 -0.068 0.000 1.100 359 I CA 1.065 62.311 61.300 -0.090 0.000 1.374 359 I CB -0.356 37.591 38.000 -0.088 0.000 1.057 359 I HN 0.356 nan 8.210 nan 0.000 0.413 360 A N 0.923 123.720 122.820 -0.037 0.000 1.902 360 A HA -0.224 4.100 4.320 0.005 0.000 0.217 360 A C 2.482 180.050 177.584 -0.027 0.000 1.181 360 A CA 2.082 54.104 52.037 -0.024 0.000 0.623 360 A CB -0.901 18.096 19.000 -0.005 0.000 0.818 360 A HN 0.531 nan 8.150 nan 0.000 0.443 361 S N 0.104 115.788 115.700 -0.027 0.000 2.440 361 S HA -0.138 4.335 4.470 0.005 0.000 0.238 361 S C 1.686 176.267 174.600 -0.032 0.000 1.010 361 S CA 1.302 59.487 58.200 -0.024 0.000 0.972 361 S CB -0.626 62.562 63.200 -0.020 0.000 0.774 361 S HN 0.375 nan 8.310 nan 0.000 0.501 362 I N 1.781 122.323 120.570 -0.047 0.000 2.361 362 I HA 0.002 4.175 4.170 0.005 0.000 0.251 362 I C 0.768 176.860 176.117 -0.042 0.000 1.133 362 I CA 0.606 61.874 61.300 -0.054 0.000 1.413 362 I CB -1.275 36.675 38.000 -0.083 0.000 1.073 362 I HN 0.215 nan 8.210 nan 0.000 0.424 363 V N 3.307 123.199 119.914 -0.037 0.000 2.356 363 V HA 0.072 4.195 4.120 0.005 0.000 0.258 363 V C 1.513 177.595 176.094 -0.019 0.000 1.065 363 V CA -0.330 61.953 62.300 -0.028 0.000 0.935 363 V CB 0.610 32.418 31.823 -0.025 0.000 1.061 363 V HN 0.232 nan 8.190 nan 0.000 0.484 364 E N 4.144 124.334 120.200 -0.017 0.000 2.012 364 E HA -0.179 4.175 4.350 0.005 0.000 0.197 364 E C 0.847 177.441 176.600 -0.009 0.000 1.007 364 E CA 1.405 57.797 56.400 -0.012 0.000 0.816 364 E CB 0.166 29.859 29.700 -0.011 0.000 0.762 364 E HN 0.959 nan 8.360 nan 0.000 0.451 365 E N 1.893 122.087 120.200 -0.009 0.000 2.346 365 E HA 0.330 4.683 4.350 0.005 0.000 0.239 365 E C -2.455 174.141 176.600 -0.006 0.000 0.943 365 E CA -2.063 54.333 56.400 -0.007 0.000 0.751 365 E CB 0.894 30.591 29.700 -0.006 0.000 1.241 365 E HN -0.073 nan 8.360 nan 0.000 0.423 366 P HA -0.017 nan 4.420 nan 0.000 0.269 366 P C -0.334 176.965 177.300 -0.001 0.000 1.215 366 P CA 0.025 63.124 63.100 -0.002 0.000 0.780 366 P CB 1.276 32.977 31.700 0.002 0.000 0.898 367 S N -0.294 115.406 115.700 0.000 0.000 2.656 367 S HA 0.277 4.750 4.470 0.005 0.000 0.273 367 S C 0.876 175.479 174.600 0.004 0.000 1.168 367 S CA -0.681 57.520 58.200 0.001 0.000 0.817 367 S CB 1.114 64.313 63.200 -0.002 0.000 1.146 367 S HN 0.206 nan 8.310 nan 0.000 0.475 368 E N 1.223 121.425 120.200 0.003 0.000 2.136 368 E HA -0.184 4.169 4.350 0.005 0.000 0.208 368 E C 0.730 177.333 176.600 0.004 0.000 1.035 368 E CA 2.214 58.617 56.400 0.005 0.000 0.838 368 E CB -0.175 29.524 29.700 -0.000 0.000 0.748 368 E HN 0.751 nan 8.360 nan 0.000 0.459 369 E N -0.358 119.842 120.200 -0.000 0.000 2.499 369 E HA 0.159 4.512 4.350 0.005 0.000 0.207 369 E C -0.409 176.186 176.600 -0.007 0.000 1.034 369 E CA -0.146 56.252 56.400 -0.003 0.000 1.098 369 E CB 0.077 29.776 29.700 -0.001 0.000 1.148 369 E HN -0.005 nan 8.360 nan 0.000 0.447 370 N N 1.309 120.005 118.700 -0.007 0.000 2.785 370 N HA 0.092 4.836 4.740 0.005 0.000 0.224 370 N C -0.173 175.332 175.510 -0.009 0.000 1.448 370 N CA -0.040 53.003 53.050 -0.012 0.000 0.748 370 N CB 0.174 38.654 38.487 -0.011 0.000 1.385 370 N HN 0.170 nan 8.380 nan 0.000 0.538 371 I N -1.829 118.736 120.570 -0.008 0.000 4.139 371 I HA 0.572 4.745 4.170 0.005 0.000 0.335 371 I C -0.275 175.835 176.117 -0.011 0.000 1.327 371 I CA -0.204 61.099 61.300 0.005 0.000 1.112 371 I CB 0.454 38.481 38.000 0.044 0.000 1.058 371 I HN 0.157 nan 8.210 nan 0.000 0.396 372 I N 2.843 123.391 120.570 -0.037 0.000 2.656 372 I HA 0.607 4.780 4.170 0.005 0.000 0.292 372 I C -2.558 173.518 176.117 -0.069 0.000 1.144 372 I CA -2.315 58.951 61.300 -0.057 0.000 1.038 372 I CB 2.331 40.283 38.000 -0.080 0.000 1.244 372 I HN -0.091 nan 8.210 nan 0.000 0.420 373 P HA 0.193 nan 4.420 nan 0.000 0.277 373 P C -0.887 176.346 177.300 -0.112 0.000 1.276 373 P CA -0.416 62.626 63.100 -0.097 0.000 0.788 373 P CB 0.830 32.457 31.700 -0.122 0.000 1.114 374 S N -0.324 115.313 115.700 -0.105 0.000 2.525 374 S HA 0.331 4.804 4.470 0.005 0.000 0.278 374 S C -1.731 172.788 174.600 -0.135 0.000 1.234 374 S CA -1.631 56.509 58.200 -0.099 0.000 1.058 374 S CB 0.341 63.506 63.200 -0.059 0.000 0.983 374 S HN 0.156 nan 8.310 nan 0.000 0.495 375 P HA 0.036 nan 4.420 nan 0.000 0.222 375 P C 0.664 177.918 177.300 -0.076 0.000 1.147 375 P CA 0.895 63.882 63.100 -0.189 0.000 0.790 375 P CB 0.044 31.580 31.700 -0.273 0.000 0.780 376 L N -2.106 119.118 121.223 0.002 0.000 2.591 376 L HA 0.106 4.449 4.340 0.005 0.000 0.228 376 L C 0.851 177.806 176.870 0.141 0.000 1.133 376 L CA 0.011 54.937 54.840 0.145 0.000 0.880 376 L CB -0.658 41.462 42.059 0.102 0.000 1.033 376 L HN -0.064 nan 8.230 nan 0.000 0.450 377 N N 0.985 119.723 118.700 0.063 0.000 2.437 377 N HA 0.167 4.910 4.740 0.005 0.000 0.243 377 N C -1.851 173.697 175.510 0.062 0.000 1.041 377 N CA -2.076 50.992 53.050 0.030 0.000 0.940 377 N CB 1.610 40.068 38.487 -0.048 0.000 1.133 377 N HN -0.194 nan 8.380 nan 0.000 0.506 378 P HA -0.115 nan 4.420 nan 0.000 0.218 378 P C 1.422 178.778 177.300 0.093 0.000 1.148 378 P CA 0.733 63.947 63.100 0.189 0.000 0.822 378 P CB 0.313 32.086 31.700 0.122 0.000 0.784 379 I N -1.178 119.400 120.570 0.013 0.000 2.335 379 I HA -0.171 4.002 4.170 0.005 0.000 0.251 379 I C 2.199 178.266 176.117 -0.084 0.000 1.129 379 I CA 1.441 62.727 61.300 -0.024 0.000 1.402 379 I CB -1.623 36.358 38.000 -0.032 0.000 1.069 379 I HN -0.099 nan 8.210 nan 0.000 0.424 380 V N 0.602 120.399 119.914 -0.196 0.000 2.255 380 V HA -0.312 3.811 4.120 0.005 0.000 0.247 380 V C 2.434 178.299 176.094 -0.382 0.000 1.051 380 V CA 2.010 64.087 62.300 -0.372 0.000 1.018 380 V CB -1.048 30.387 31.823 -0.646 0.000 0.641 380 V HN 0.233 nan 8.190 nan 0.000 0.445 381 Y N 0.620 120.891 120.300 -0.048 0.000 2.293 381 Y HA -0.011 4.542 4.550 0.005 0.000 0.291 381 Y C 2.467 178.348 175.900 -0.033 0.000 1.137 381 Y CA 0.974 59.046 58.100 -0.046 0.000 1.202 381 Y CB -1.050 37.392 38.460 -0.031 0.000 0.990 381 Y HN 0.181 nan 8.280 nan 0.000 0.537 382 A N 0.375 123.247 122.820 0.087 0.000 1.873 382 A HA -0.176 4.147 4.320 0.005 0.000 0.215 382 A C 2.316 179.908 177.584 0.012 0.000 1.186 382 A CA 1.658 53.717 52.037 0.037 0.000 0.616 382 A CB -0.667 18.343 19.000 0.017 0.000 0.823 382 A HN 0.393 nan 8.150 nan 0.000 0.442 383 R N -0.191 120.301 120.500 -0.012 0.000 2.096 383 R HA -0.167 4.176 4.340 0.005 0.000 0.235 383 R C 2.188 178.480 176.300 -0.013 0.000 1.127 383 R CA 1.747 57.837 56.100 -0.017 0.000 0.968 383 R CB -0.250 30.029 30.300 -0.035 0.000 0.861 383 R HN 0.738 nan 8.270 nan 0.000 0.440 384 E N -0.127 120.057 120.200 -0.027 0.000 2.051 384 E HA -0.188 4.165 4.350 0.005 0.000 0.192 384 E C 1.774 178.382 176.600 0.014 0.000 0.991 384 E CA 1.221 57.610 56.400 -0.018 0.000 0.799 384 E CB -0.141 29.534 29.700 -0.042 0.000 0.748 384 E HN 0.447 nan 8.360 nan 0.000 0.449 385 A N 1.593 124.435 122.820 0.036 0.000 1.908 385 A HA -0.220 4.103 4.320 0.005 0.000 0.218 385 A C 2.242 179.856 177.584 0.049 0.000 1.181 385 A CA 1.702 53.771 52.037 0.052 0.000 0.627 385 A CB -0.636 18.404 19.000 0.066 0.000 0.818 385 A HN 0.294 nan 8.150 nan 0.000 0.445 386 R N -0.407 120.118 120.500 0.041 0.000 2.075 386 R HA -0.062 4.281 4.340 0.005 0.000 0.232 386 R C 2.278 178.602 176.300 0.039 0.000 1.126 386 R CA 1.455 57.583 56.100 0.047 0.000 0.963 386 R CB -0.431 29.891 30.300 0.038 0.000 0.858 386 R HN 0.409 nan 8.270 nan 0.000 0.435 387 A N 0.322 123.157 122.820 0.025 0.000 1.902 387 A HA -0.093 4.230 4.320 0.005 0.000 0.217 387 A C 2.238 179.835 177.584 0.021 0.000 1.181 387 A CA 1.609 53.658 52.037 0.020 0.000 0.623 387 A CB -0.459 18.547 19.000 0.010 0.000 0.818 387 A HN 0.240 nan 8.150 nan 0.000 0.443 388 V N -0.295 119.631 119.914 0.020 0.000 2.379 388 V HA -0.184 3.939 4.120 0.005 0.000 0.245 388 V C 3.028 179.134 176.094 0.021 0.000 1.044 388 V CA 1.751 64.059 62.300 0.014 0.000 1.036 388 V CB -1.179 30.643 31.823 -0.001 0.000 0.664 388 V HN 0.601 nan 8.190 nan 0.000 0.453 389 A N -0.286 122.556 122.820 0.038 0.000 1.933 389 A HA -0.240 4.083 4.320 0.005 0.000 0.218 389 A C 2.175 179.783 177.584 0.040 0.000 1.175 389 A CA 1.905 53.972 52.037 0.050 0.000 0.628 389 A CB -0.422 18.628 19.000 0.085 0.000 0.814 389 A HN 0.621 nan 8.150 nan 0.000 0.444 390 E N -1.050 119.173 120.200 0.038 0.000 2.107 390 E HA -0.166 4.187 4.350 0.005 0.000 0.191 390 E C 1.990 178.603 176.600 0.023 0.000 0.982 390 E CA 1.072 57.490 56.400 0.031 0.000 0.809 390 E CB -0.030 29.689 29.700 0.031 0.000 0.756 390 E HN 0.634 nan 8.360 nan 0.000 0.459 391 E N 1.132 121.344 120.200 0.021 0.000 2.208 391 E HA -0.010 4.344 4.350 0.005 0.000 0.193 391 E C 0.418 177.028 176.600 0.015 0.000 0.988 391 E CA 0.545 56.956 56.400 0.018 0.000 0.828 391 E CB -0.010 29.701 29.700 0.019 0.000 0.763 391 E HN 0.221 nan 8.360 nan 0.000 0.478 395 E N 0.280 120.485 120.200 0.009 0.000 2.474 395 E HA 0.117 4.470 4.350 0.005 0.000 0.194 395 E C 0.490 177.094 176.600 0.007 0.000 1.041 395 E CA 0.546 56.952 56.400 0.010 0.000 0.874 395 E CB 0.884 30.592 29.700 0.013 0.000 0.914 395 E HN 0.524 nan 8.360 nan 0.000 0.498 396 G N 1.686 110.488 108.800 0.003 0.000 2.160 396 G HA2 -0.311 3.652 3.960 0.005 0.000 0.251 396 G HA3 -0.311 3.652 3.960 0.005 0.000 0.251 396 G C 0.970 175.870 174.900 -0.001 0.000 1.008 396 G CA 0.556 45.656 45.100 -0.000 0.000 0.724 396 G HN 0.352 nan 8.290 nan 0.000 0.514 397 V N -3.322 116.592 119.914 0.000 0.000 3.660 397 V HA 0.757 4.880 4.120 0.005 0.000 0.276 397 V C 1.385 177.474 176.094 -0.008 0.000 1.317 397 V CA 0.927 63.228 62.300 0.000 0.000 1.097 397 V CB 0.049 31.876 31.823 0.006 0.000 0.863 397 V HN 1.594 nan 8.190 nan 0.000 0.438 398 A N 0.619 123.431 122.820 -0.013 0.000 2.371 398 A HA 0.578 4.901 4.320 0.005 0.000 0.257 398 A C 1.201 178.760 177.584 -0.042 0.000 1.089 398 A CA -0.329 51.693 52.037 -0.026 0.000 0.794 398 A CB 0.536 19.525 19.000 -0.020 0.000 1.029 398 A HN 0.401 nan 8.150 nan 0.000 0.488 399 R N -0.354 120.102 120.500 -0.072 0.000 2.237 399 R HA 0.071 4.414 4.340 0.005 0.000 0.195 399 R C 0.131 176.372 176.300 -0.098 0.000 0.956 399 R CA 1.253 57.300 56.100 -0.088 0.000 1.029 399 R CB 0.262 30.483 30.300 -0.133 0.000 0.972 399 R HN 0.887 nan 8.270 nan 0.000 0.493 400 T N -1.899 112.592 114.554 -0.105 0.000 2.907 400 T HA 0.362 4.715 4.350 0.005 0.000 0.292 400 T C -0.803 173.850 174.700 -0.078 0.000 1.043 400 T CA -0.924 61.114 62.100 -0.104 0.000 1.003 400 T CB 2.736 71.520 68.868 -0.139 0.000 1.084 400 T HN -0.128 nan 8.240 nan 0.000 0.483 401 K N 1.956 122.308 120.400 -0.080 0.000 2.213 401 K HA 0.640 4.963 4.320 0.005 0.000 0.270 401 K C -0.567 175.982 176.600 -0.085 0.000 1.002 401 K CA -0.760 55.490 56.287 -0.062 0.000 0.868 401 K CB 1.019 33.487 32.500 -0.053 0.000 1.093 401 K HN 0.722 nan 8.250 nan 0.000 0.454 402 V N 0.113 119.997 119.914 -0.050 0.000 3.102 402 V HA 0.542 4.666 4.120 0.005 0.000 0.312 402 V C -1.062 175.048 176.094 0.026 0.000 1.135 402 V CA -1.285 60.983 62.300 -0.055 0.000 1.022 402 V CB 1.605 33.422 31.823 -0.010 0.000 1.056 402 V HN 0.706 nan 8.190 nan 0.000 0.436 403 K N 1.526 121.963 120.400 0.063 0.000 2.249 403 K HA 0.469 4.792 4.320 0.005 0.000 0.280 403 K C 1.362 178.060 176.600 0.164 0.000 1.033 403 K CA 0.241 56.589 56.287 0.102 0.000 0.946 403 K CB 1.401 33.967 32.500 0.110 0.000 1.005 403 K HN 0.987 nan 8.250 nan 0.000 0.469 404 G N 2.879 111.745 108.800 0.111 0.000 2.469 404 G HA2 -0.304 3.659 3.960 0.005 0.000 0.219 404 G HA3 -0.304 3.659 3.960 0.005 0.000 0.219 404 G C 1.028 175.998 174.900 0.117 0.000 1.150 404 G CA 0.845 46.008 45.100 0.105 0.000 0.763 404 G HN 0.746 nan 8.290 nan 0.000 0.561 405 E N -0.865 119.403 120.200 0.114 0.000 2.118 405 E HA -0.188 4.166 4.350 0.005 0.000 0.195 405 E C 2.042 178.716 176.600 0.124 0.000 0.992 405 E CA 0.979 57.439 56.400 0.100 0.000 0.804 405 E CB -0.237 29.518 29.700 0.092 0.000 0.741 405 E HN 0.668 nan 8.360 nan 0.000 0.458 406 W N 1.145 122.461 121.300 0.026 0.000 2.355 406 W HA -0.213 4.450 4.660 0.005 0.000 0.309 406 W C 2.042 178.603 176.519 0.070 0.000 1.206 406 W CA 1.263 58.626 57.345 0.030 0.000 1.284 406 W CB -0.330 29.129 29.460 -0.002 0.000 1.145 406 W HN -0.195 nan 8.180 nan 0.000 0.502 407 V N 0.652 120.653 119.914 0.146 0.000 2.392 407 V HA -0.348 3.775 4.120 0.005 0.000 0.249 407 V C 2.205 178.251 176.094 -0.081 0.000 1.059 407 V CA 2.433 64.751 62.300 0.031 0.000 1.051 407 V CB -0.977 30.939 31.823 0.156 0.000 0.658 407 V HN 0.309 nan 8.190 nan 0.000 0.455 408 E N -0.084 120.090 120.200 -0.044 0.000 2.047 408 E HA -0.230 4.123 4.350 0.005 0.000 0.191 408 E C 2.244 178.788 176.600 -0.094 0.000 0.987 408 E CA 1.415 57.789 56.400 -0.043 0.000 0.799 408 E CB -0.037 29.658 29.700 -0.008 0.000 0.752 408 E HN 0.702 nan 8.360 nan 0.000 0.449 409 E N -0.531 119.582 120.200 -0.145 0.000 2.072 409 E HA -0.210 4.143 4.350 0.005 0.000 0.191 409 E C 2.064 178.528 176.600 -0.227 0.000 0.985 409 E CA 0.912 57.215 56.400 -0.161 0.000 0.801 409 E CB -0.245 29.363 29.700 -0.153 0.000 0.750 409 E HN 0.430 nan 8.360 nan 0.000 0.452 410 H N 0.289 118.990 119.070 -0.615 0.000 2.319 410 H HA -0.137 4.422 4.556 0.005 0.000 0.297 410 H C 1.778 176.930 175.328 -0.294 0.000 1.097 410 H CA 1.734 57.392 56.048 -0.651 0.000 1.285 410 H CB 0.270 29.373 29.762 -1.098 0.000 1.368 410 H HN 0.099 nan 8.280 nan 0.000 0.495 411 T N 1.601 116.010 114.554 -0.243 0.000 2.746 411 T HA -0.122 4.231 4.350 0.005 0.000 0.267 411 T C 2.070 176.710 174.700 -0.100 0.000 1.039 411 T CA 1.224 63.215 62.100 -0.182 0.000 1.142 411 T CB -0.043 68.786 68.868 -0.065 0.000 0.866 411 T HN 0.269 nan 8.240 nan 0.000 0.444 412 I N 1.033 121.562 120.570 -0.069 0.000 2.315 412 I HA -0.014 4.159 4.170 0.005 0.000 0.248 412 I C 2.525 178.636 176.117 -0.010 0.000 1.117 412 I CA 1.093 62.380 61.300 -0.021 0.000 1.404 412 I CB -1.019 36.973 38.000 -0.014 0.000 1.071 412 I HN 0.199 nan 8.210 nan 0.000 0.419 413 R N 0.858 121.338 120.500 -0.034 0.000 2.092 413 R HA -0.104 4.239 4.340 0.005 0.000 0.231 413 R C 2.411 178.739 176.300 0.047 0.000 1.119 413 R CA 1.036 57.144 56.100 0.014 0.000 0.970 413 R CB -0.076 30.231 30.300 0.012 0.000 0.864 413 R HN 0.283 nan 8.270 nan 0.000 0.440 414 L N 0.231 121.431 121.223 -0.038 0.000 2.046 414 L HA -0.186 4.157 4.340 0.005 0.000 0.208 414 L C 2.295 179.239 176.870 0.124 0.000 1.077 414 L CA 1.267 56.115 54.840 0.014 0.000 0.747 414 L CB -0.288 41.682 42.059 -0.148 0.000 0.896 414 L HN 0.228 nan 8.230 nan 0.000 0.432 415 I N -0.671 119.930 120.570 0.053 0.000 2.439 415 I HA -0.218 3.955 4.170 0.005 0.000 0.251 415 I C 2.393 178.574 176.117 0.107 0.000 1.139 415 I CA 0.902 62.236 61.300 0.057 0.000 1.438 415 I CB -0.124 37.885 38.000 0.016 0.000 1.085 415 I HN 0.245 nan 8.210 nan 0.000 0.427 416 E N 0.726 120.990 120.200 0.106 0.000 2.047 416 E HA -0.241 4.112 4.350 0.005 0.000 0.191 416 E C 1.992 178.674 176.600 0.138 0.000 0.987 416 E CA 1.300 57.763 56.400 0.103 0.000 0.799 416 E CB -0.128 29.628 29.700 0.093 0.000 0.752 416 E HN 0.381 nan 8.360 nan 0.000 0.449 417 F N -0.006 119.964 119.950 0.035 0.000 2.126 417 F HA -0.252 4.278 4.527 0.005 0.000 0.299 417 F C 2.008 177.818 175.800 0.017 0.000 1.096 417 F CA 1.568 59.583 58.000 0.025 0.000 1.255 417 F CB -0.534 38.484 39.000 0.030 0.000 0.997 417 F HN 0.116 nan 8.300 nan 0.000 0.479 418 Y N 1.697 121.931 120.300 -0.110 0.000 2.089 418 Y HA -0.251 4.302 4.550 0.005 0.000 0.282 418 Y C 2.517 178.280 175.900 -0.228 0.000 1.139 418 Y CA 2.346 60.312 58.100 -0.223 0.000 1.123 418 Y CB -0.693 37.700 38.460 -0.111 0.000 0.980 418 Y HN 0.349 nan 8.280 nan 0.000 0.493 419 E N -1.156 119.101 120.200 0.096 0.000 2.478 419 E HA -0.098 4.255 4.350 0.005 0.000 0.198 419 E C 1.188 177.736 176.600 -0.086 0.000 1.046 419 E CA 1.122 57.540 56.400 0.029 0.000 0.870 419 E CB -0.271 29.485 29.700 0.093 0.000 0.818 419 E HN 0.497 nan 8.360 nan 0.000 0.527 420 N N -0.179 118.438 118.700 -0.139 0.000 2.499 420 N HA 0.015 4.758 4.740 0.005 0.000 0.182 420 N C 1.366 176.749 175.510 -0.212 0.000 1.034 420 N CA 0.605 53.580 53.050 -0.126 0.000 0.882 420 N CB 0.810 39.263 38.487 -0.057 0.000 1.125 420 N HN -0.013 nan 8.380 nan 0.000 0.436 421 V N 0.002 119.677 119.914 -0.398 0.000 2.908 421 V HA 0.190 4.314 4.120 0.005 0.000 0.240 421 V C 1.676 177.471 176.094 -0.499 0.000 1.117 421 V CA 0.668 62.692 62.300 -0.460 0.000 1.133 421 V CB 0.031 31.439 31.823 -0.693 0.000 0.857 421 V HN 0.162 nan 8.190 nan 0.000 0.478 422 I N 0.800 120.946 120.570 -0.707 0.000 2.494 422 I HA 0.005 4.179 4.170 0.005 0.000 0.250 422 I C 2.718 178.481 176.117 -0.591 0.000 1.112 422 I CA 1.130 62.022 61.300 -0.679 0.000 1.438 422 I CB -0.520 36.925 38.000 -0.924 0.000 1.111 422 I HN 0.234 nan 8.210 nan 0.000 0.431 423 A N 1.906 124.332 122.820 -0.656 0.000 1.892 423 A HA -0.154 4.169 4.320 0.005 0.000 0.218 423 A C -0.058 177.415 177.584 -0.185 0.000 1.188 423 A CA 1.946 53.784 52.037 -0.332 0.000 0.631 423 A CB -2.045 16.868 19.000 -0.145 0.000 0.822 423 A HN 0.275 nan 8.150 nan 0.000 0.447 424 P HA -0.071 nan 4.420 nan 0.000 0.225 424 P C 1.099 178.343 177.300 -0.095 0.000 1.148 424 P CA 0.718 63.752 63.100 -0.110 0.000 0.779 424 P CB -0.082 31.553 31.700 -0.108 0.000 0.780 425 I N -0.707 119.786 120.570 -0.129 0.000 2.286 425 I HA -0.200 3.973 4.170 0.005 0.000 0.245 425 I C 1.592 177.675 176.117 -0.056 0.000 1.104 425 I CA 1.356 62.600 61.300 -0.093 0.000 1.397 425 I CB -0.745 37.180 38.000 -0.125 0.000 1.072 425 I HN -0.057 nan 8.210 nan 0.000 0.417 426 N N 0.728 119.388 118.700 -0.068 0.000 2.635 426 N HA -0.134 4.609 4.740 0.005 0.000 0.191 426 N C 1.319 176.818 175.510 -0.018 0.000 1.155 426 N CA 0.420 53.447 53.050 -0.039 0.000 0.927 426 N CB 0.156 38.619 38.487 -0.039 0.000 0.976 426 N HN 0.284 nan 8.380 nan 0.000 0.448 427 K N 0.756 121.147 120.400 -0.016 0.000 2.313 427 K HA 0.104 4.427 4.320 0.005 0.000 0.197 427 K C 1.359 177.966 176.600 0.011 0.000 1.061 427 K CA 0.539 56.823 56.287 -0.004 0.000 0.980 427 K CB 0.197 32.690 32.500 -0.011 0.000 0.888 427 K HN 0.151 nan 8.250 nan 0.000 0.502 428 K N 0.849 121.263 120.400 0.023 0.000 2.305 428 K HA 0.054 4.377 4.320 0.005 0.000 0.199 428 K C 2.139 178.834 176.600 0.159 0.000 1.047 428 K CA 0.372 56.700 56.287 0.069 0.000 0.976 428 K CB 0.184 32.724 32.500 0.066 0.000 0.765 428 K HN -0.001 nan 8.250 nan 0.000 0.474 429 R N 1.673 122.237 120.500 0.107 0.000 2.075 429 R HA -0.057 4.286 4.340 0.005 0.000 0.232 429 R C 1.972 178.364 176.300 0.153 0.000 1.126 429 R CA 1.191 57.375 56.100 0.141 0.000 0.963 429 R CB 0.072 30.413 30.300 0.068 0.000 0.858 429 R HN 0.073 nan 8.270 nan 0.000 0.435 430 R N 0.483 121.026 120.500 0.072 0.000 2.170 430 R HA -0.148 4.195 4.340 0.005 0.000 0.242 430 R C 1.773 178.078 176.300 0.009 0.000 1.145 430 R CA 1.726 57.847 56.100 0.036 0.000 0.984 430 R CB -0.183 30.122 30.300 0.008 0.000 0.869 430 R HN 0.459 nan 8.270 nan 0.000 0.455 431 E N -0.634 119.557 120.200 -0.016 0.000 2.482 431 E HA -0.131 4.222 4.350 0.005 0.000 0.196 431 E C 0.727 177.147 176.600 -0.300 0.000 1.047 431 E CA 0.731 57.040 56.400 -0.152 0.000 0.869 431 E CB 0.159 29.733 29.700 -0.210 0.000 0.836 431 E HN 0.496 nan 8.360 nan 0.000 0.520 432 Y N 0.305 120.465 120.300 -0.233 0.000 2.507 432 Y HA 0.047 4.600 4.550 0.005 0.000 0.263 432 Y C 1.505 177.199 175.900 -0.344 0.000 1.093 432 Y CA -0.091 57.715 58.100 -0.491 0.000 1.285 432 Y CB 0.694 38.578 38.460 -0.959 0.000 1.115 432 Y HN -0.069 nan 8.280 nan 0.000 0.533 433 S N 0.000 115.733 115.700 0.055 0.000 2.498 433 S HA 0.000 4.473 4.470 0.005 0.000 0.327 433 S CA 0.000 58.282 58.200 0.137 0.000 1.107 433 S CB 0.000 63.307 63.200 0.178 0.000 0.593 433 S HN 0.000 nan 8.310 nan 0.000 0.517