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 3e9z_1_C DATA FIRST_RESID 4 DATA SEQUENCE SVTANIENVK KVAHHIQKLT SIVPEIGIIC GSGLGKLADG VKDKITIPYT DATA SEQUENCE KIPNFPQTSV VGHSGNLIFG TLSGRKVVVM QGRFHMYEGY SNDTVALPIR DATA SEQUENCE VMKLLGVKIL MVSNAAGGLN RSLKLGDFVI LKDHIYLPGL GLNNILVGPN DATA SEQUENCE QEAFGTRFPA LSNAYDRDLR KLAVQVAEEN GFGNLVHQGV YVMNGGPCYE DATA SEQUENCE TPAECTMLLN MGCDVVGMST IPEVVIARHC GIQVFAVSLV TNISVLDVES DATA SEQUENCE DLKPNHEEVL ATGAQRAELM QSWFEKIIEK LPK 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.567 174.600 -0.056 0.000 1.055 4 S CA 0.000 58.175 58.200 -0.042 0.000 1.107 4 S CB 0.000 63.181 63.200 -0.032 0.000 0.593 5 V N 3.781 123.644 119.914 -0.086 0.000 2.378 5 V HA 0.528 4.645 4.120 -0.005 0.000 0.288 5 V C 0.570 176.602 176.094 -0.104 0.000 1.016 5 V CA -0.503 61.745 62.300 -0.087 0.000 0.840 5 V CB 1.385 33.149 31.823 -0.098 0.000 0.994 5 V HN 0.876 nan 8.190 nan 0.000 0.431 6 T N 4.273 118.783 114.554 -0.074 0.000 2.908 6 T HA 0.134 4.481 4.350 -0.005 0.000 0.301 6 T C 0.899 175.550 174.700 -0.082 0.000 1.019 6 T CA 0.395 62.453 62.100 -0.071 0.000 1.152 6 T CB 0.854 69.699 68.868 -0.039 0.000 0.966 6 T HN 0.894 nan 8.240 nan 0.000 0.540 7 A N 4.110 126.862 122.820 -0.113 0.000 3.033 7 A HA 0.225 4.542 4.320 -0.005 0.000 0.250 7 A C 0.840 178.402 177.584 -0.037 0.000 1.633 7 A CA -0.873 51.074 52.037 -0.149 0.000 1.290 7 A CB -0.984 17.866 19.000 -0.250 0.000 1.048 7 A HN 0.845 nan 8.150 nan 0.000 0.648 8 N N -0.759 117.975 118.700 0.057 0.000 2.447 8 N HA 0.268 5.005 4.740 -0.005 0.000 0.271 8 N C 0.670 176.361 175.510 0.302 0.000 1.226 8 N CA -0.932 52.228 53.050 0.184 0.000 0.980 8 N CB 0.230 38.766 38.487 0.082 0.000 1.206 8 N HN 0.003 nan 8.380 nan 0.000 0.558 9 I N -0.088 120.622 120.570 0.233 0.000 2.264 9 I HA -0.228 3.939 4.170 -0.005 0.000 0.248 9 I C 1.485 177.640 176.117 0.063 0.000 1.111 9 I CA 1.677 63.018 61.300 0.069 0.000 1.382 9 I CB -0.582 37.308 38.000 -0.184 0.000 1.060 9 I HN 0.627 nan 8.210 nan 0.000 0.418 10 E N 0.466 120.691 120.200 0.043 0.000 2.047 10 E HA -0.163 4.184 4.350 -0.005 0.000 0.191 10 E C 2.010 178.622 176.600 0.020 0.000 0.987 10 E CA 1.469 57.883 56.400 0.024 0.000 0.799 10 E CB -0.366 29.346 29.700 0.019 0.000 0.752 10 E HN 0.488 nan 8.360 nan 0.000 0.449 11 N N 0.026 118.740 118.700 0.024 0.000 2.171 11 N HA -0.088 4.649 4.740 -0.005 0.000 0.184 11 N C 1.861 177.369 175.510 -0.003 0.000 1.021 11 N CA 0.873 53.924 53.050 0.001 0.000 0.854 11 N CB -0.381 38.094 38.487 -0.020 0.000 0.994 11 N HN 0.014 nan 8.380 nan 0.000 0.426 12 V N 1.717 121.652 119.914 0.034 0.000 2.392 12 V HA -0.212 3.905 4.120 -0.005 0.000 0.249 12 V C 2.263 178.351 176.094 -0.009 0.000 1.059 12 V CA 1.504 63.831 62.300 0.045 0.000 1.051 12 V CB -0.395 31.546 31.823 0.197 0.000 0.658 12 V HN 0.295 nan 8.190 nan 0.000 0.455 13 K N -0.093 120.266 120.400 -0.068 0.000 2.026 13 K HA -0.183 4.134 4.320 -0.005 0.000 0.208 13 K C 2.301 178.609 176.600 -0.487 0.000 1.048 13 K CA 1.477 57.551 56.287 -0.356 0.000 0.929 13 K CB -0.204 32.144 32.500 -0.253 0.000 0.713 13 K HN 0.406 nan 8.250 nan 0.000 0.439 14 K N 0.407 120.719 120.400 -0.147 0.000 2.044 14 K HA -0.159 4.158 4.320 -0.005 0.000 0.210 14 K C 2.067 178.690 176.600 0.038 0.000 1.049 14 K CA 1.577 57.862 56.287 -0.003 0.000 0.927 14 K CB -0.194 32.324 32.500 0.031 0.000 0.713 14 K HN -0.048 nan 8.250 nan 0.000 0.443 15 V N 1.177 121.110 119.914 0.032 0.000 2.307 15 V HA -0.255 3.862 4.120 -0.005 0.000 0.245 15 V C 2.344 178.515 176.094 0.129 0.000 1.045 15 V CA 1.997 64.367 62.300 0.116 0.000 1.024 15 V CB -0.732 31.182 31.823 0.153 0.000 0.651 15 V HN 0.389 nan 8.190 nan 0.000 0.449 16 A N -0.601 122.243 122.820 0.040 0.000 1.892 16 A HA -0.309 4.008 4.320 -0.005 0.000 0.218 16 A C 1.993 179.627 177.584 0.083 0.000 1.188 16 A CA 2.421 54.482 52.037 0.041 0.000 0.631 16 A CB -0.989 17.994 19.000 -0.028 0.000 0.822 16 A HN 0.755 nan 8.150 nan 0.000 0.447 17 H N -2.603 116.518 119.070 0.085 0.000 2.387 17 H HA -0.148 4.405 4.556 -0.005 0.000 0.299 17 H C 2.207 177.565 175.328 0.050 0.000 1.090 17 H CA 1.091 57.171 56.048 0.053 0.000 1.332 17 H CB -0.157 29.637 29.762 0.053 0.000 1.386 17 H HN 0.696 nan 8.280 nan 0.000 0.516 18 H N 1.144 120.287 119.070 0.122 0.000 2.321 18 H HA -0.116 4.437 4.556 -0.005 0.000 0.300 18 H C 2.190 177.527 175.328 0.015 0.000 1.087 18 H CA 1.622 57.706 56.048 0.061 0.000 1.319 18 H CB -0.005 29.790 29.762 0.054 0.000 1.379 18 H HN 0.314 nan 8.280 nan 0.000 0.501 19 I N 0.874 121.461 120.570 0.028 0.000 2.286 19 I HA -0.281 3.886 4.170 -0.005 0.000 0.248 19 I C 2.494 178.485 176.117 -0.210 0.000 1.115 19 I CA 1.202 62.447 61.300 -0.092 0.000 1.392 19 I CB -0.287 37.720 38.000 0.010 0.000 1.065 19 I HN 0.328 nan 8.210 nan 0.000 0.418 20 Q N 0.446 120.179 119.800 -0.112 0.000 2.364 20 Q HA -0.166 4.171 4.340 -0.005 0.000 0.207 20 Q C 1.880 177.796 176.000 -0.140 0.000 0.970 20 Q CA 0.961 56.692 55.803 -0.119 0.000 0.888 20 Q CB 0.035 28.767 28.738 -0.010 0.000 0.951 20 Q HN 0.412 nan 8.270 nan 0.000 0.469 21 K N -0.204 120.096 120.400 -0.166 0.000 2.418 21 K HA 0.056 4.373 4.320 -0.005 0.000 0.195 21 K C 1.393 177.867 176.600 -0.210 0.000 1.035 21 K CA 0.389 56.571 56.287 -0.176 0.000 1.003 21 K CB 0.439 32.831 32.500 -0.181 0.000 0.793 21 K HN 0.154 nan 8.250 nan 0.000 0.494 22 L N -0.825 120.242 121.223 -0.260 0.000 2.470 22 L HA 0.109 4.446 4.340 -0.005 0.000 0.219 22 L C 0.919 177.661 176.870 -0.213 0.000 1.071 22 L CA 0.257 54.961 54.840 -0.227 0.000 0.850 22 L CB 0.740 42.659 42.059 -0.234 0.000 1.040 22 L HN -0.037 nan 8.230 nan 0.000 0.475 23 T N -1.771 112.613 114.554 -0.283 0.000 2.903 23 T HA 0.271 4.618 4.350 -0.005 0.000 0.299 23 T C 0.674 175.234 174.700 -0.233 0.000 1.093 23 T CA -0.107 61.817 62.100 -0.294 0.000 1.002 23 T CB 1.799 70.343 68.868 -0.540 0.000 1.127 23 T HN 0.089 nan 8.240 nan 0.000 0.488 24 S N 2.657 118.266 115.700 -0.153 0.000 2.517 24 S HA 0.283 4.750 4.470 -0.005 0.000 0.214 24 S C 0.743 175.295 174.600 -0.080 0.000 0.991 24 S CA -0.223 57.917 58.200 -0.100 0.000 0.906 24 S CB -0.558 62.605 63.200 -0.061 0.000 0.789 24 S HN 0.686 nan 8.310 nan 0.000 0.513 25 I N 3.119 123.634 120.570 -0.091 0.000 2.664 25 I HA 0.065 4.232 4.170 -0.005 0.000 0.284 25 I C -0.500 175.631 176.117 0.023 0.000 1.154 25 I CA -0.100 61.200 61.300 -0.001 0.000 1.402 25 I CB 0.639 38.699 38.000 0.101 0.000 1.395 25 I HN 0.005 nan 8.210 nan 0.000 0.545 26 V N 9.740 129.686 119.914 0.053 0.000 2.320 26 V HA 0.219 4.336 4.120 -0.005 0.000 0.265 26 V C -1.978 174.187 176.094 0.119 0.000 1.048 26 V CA -1.663 60.684 62.300 0.078 0.000 0.865 26 V CB 0.416 32.267 31.823 0.046 0.000 1.043 26 V HN 0.575 nan 8.190 nan 0.000 0.474 27 P HA 0.264 nan 4.420 nan 0.000 0.276 27 P C 0.356 177.710 177.300 0.091 0.000 1.230 27 P CA -0.101 63.092 63.100 0.156 0.000 0.776 27 P CB 1.226 33.038 31.700 0.187 0.000 0.888 28 E N 1.405 121.640 120.200 0.058 0.000 2.307 28 E HA 0.148 4.495 4.350 -0.005 0.000 0.195 28 E C 0.281 176.895 176.600 0.023 0.000 0.975 28 E CA 0.345 56.766 56.400 0.036 0.000 0.878 28 E CB 0.243 29.957 29.700 0.022 0.000 0.845 28 E HN 0.437 nan 8.360 nan 0.000 0.488 29 I N 0.534 121.116 120.570 0.020 0.000 2.465 29 I HA 0.337 4.504 4.170 -0.005 0.000 0.291 29 I C 0.016 176.135 176.117 0.005 0.000 1.014 29 I CA -0.827 60.477 61.300 0.006 0.000 1.093 29 I CB 2.187 40.184 38.000 -0.005 0.000 1.267 29 I HN -0.136 nan 8.210 nan 0.000 0.431 30 G N 6.656 115.460 108.800 0.007 0.000 2.388 30 G HA2 0.808 4.765 3.960 -0.005 0.000 0.330 30 G HA3 0.808 4.765 3.960 -0.005 0.000 0.330 30 G C -0.881 174.035 174.900 0.027 0.000 1.142 30 G CA -0.424 44.676 45.100 -0.001 0.000 0.908 30 G HN 0.479 nan 8.290 nan 0.000 0.473 31 I N 2.066 122.653 120.570 0.028 0.000 2.478 31 I HA 0.314 4.481 4.170 -0.005 0.000 0.287 31 I C -0.546 175.605 176.117 0.057 0.000 1.042 31 I CA -0.598 60.752 61.300 0.084 0.000 1.067 31 I CB 2.332 40.400 38.000 0.113 0.000 1.233 31 I HN 0.225 nan 8.210 nan 0.000 0.431 32 I N 5.306 125.919 120.570 0.073 0.000 2.307 32 I HA 0.237 4.404 4.170 -0.005 0.000 0.289 32 I C -0.157 175.981 176.117 0.036 0.000 1.021 32 I CA -0.430 60.898 61.300 0.048 0.000 1.224 32 I CB 1.038 39.059 38.000 0.036 0.000 1.376 32 I HN 0.557 nan 8.210 nan 0.000 0.470 33 C N 6.030 125.337 119.300 0.012 0.000 2.624 33 C HA 0.320 4.777 4.460 -0.005 0.000 0.397 33 C C 1.537 176.534 174.990 0.011 0.000 1.331 33 C CA -0.191 58.816 59.018 -0.019 0.000 1.716 33 C CB -0.614 27.111 27.740 -0.025 0.000 2.452 33 C HN 1.037 nan 8.230 nan 0.000 0.586 34 G N 2.664 111.469 108.800 0.008 0.000 2.606 34 G HA2 0.448 4.405 3.960 -0.005 0.000 0.213 34 G HA3 0.448 4.405 3.960 -0.005 0.000 0.213 34 G C 0.074 175.014 174.900 0.066 0.000 2.020 34 G CA 0.451 45.592 45.100 0.069 0.000 0.814 34 G HN 0.806 nan 8.290 nan 0.000 0.685 35 S N -1.635 114.103 115.700 0.064 0.000 2.521 35 S HA 0.545 5.012 4.470 -0.005 0.000 0.295 35 S C 0.676 175.305 174.600 0.048 0.000 1.098 35 S CA 0.556 58.795 58.200 0.066 0.000 0.999 35 S CB 1.608 64.868 63.200 0.100 0.000 1.034 35 S HN 2.192 nan 8.310 nan 0.000 0.483 36 G N 1.969 110.789 108.800 0.034 0.000 2.253 36 G HA2 -0.226 3.731 3.960 -0.005 0.000 0.251 36 G HA3 -0.226 3.731 3.960 -0.005 0.000 0.251 36 G C 0.443 175.303 174.900 -0.067 0.000 0.998 36 G CA 0.382 45.497 45.100 0.026 0.000 0.621 36 G HN 0.871 nan 8.290 nan 0.000 0.524 37 L N 1.292 122.454 121.223 -0.102 0.000 2.640 37 L HA 0.327 4.664 4.340 -0.005 0.000 0.230 37 L C 2.682 179.500 176.870 -0.088 0.000 1.123 37 L CA 0.626 55.365 54.840 -0.167 0.000 0.900 37 L CB -0.022 41.882 42.059 -0.258 0.000 1.146 37 L HN 0.286 nan 8.230 nan 0.000 0.484 38 G N 0.558 109.330 108.800 -0.046 0.000 2.469 38 G HA2 -0.273 3.684 3.960 -0.005 0.000 0.220 38 G HA3 -0.273 3.684 3.960 -0.005 0.000 0.220 38 G C 1.660 176.541 174.900 -0.032 0.000 1.136 38 G CA 0.640 45.723 45.100 -0.029 0.000 0.759 38 G HN 0.277 nan 8.290 nan 0.000 0.562 39 K N -0.699 119.680 120.400 -0.034 0.000 2.155 39 K HA 0.059 4.376 4.320 -0.005 0.000 0.203 39 K C 2.352 178.936 176.600 -0.027 0.000 1.052 39 K CA 0.342 56.613 56.287 -0.025 0.000 0.948 39 K CB -0.252 32.237 32.500 -0.019 0.000 0.728 39 K HN 0.218 nan 8.250 nan 0.000 0.448 40 L N 1.668 122.862 121.223 -0.049 0.000 1.991 40 L HA -0.282 4.055 4.340 -0.005 0.000 0.221 40 L C 2.234 179.095 176.870 -0.015 0.000 1.079 40 L CA 2.196 57.014 54.840 -0.037 0.000 0.778 40 L CB -1.130 40.886 42.059 -0.071 0.000 0.893 40 L HN 0.185 nan 8.230 nan 0.000 0.437 41 A N -0.857 121.949 122.820 -0.024 0.000 1.940 41 A HA -0.307 4.010 4.320 -0.005 0.000 0.221 41 A C 1.954 179.533 177.584 -0.008 0.000 1.190 41 A CA 2.186 54.212 52.037 -0.019 0.000 0.647 41 A CB -0.987 17.996 19.000 -0.029 0.000 0.821 41 A HN 0.641 nan 8.150 nan 0.000 0.457 42 D N -0.590 119.806 120.400 -0.007 0.000 2.149 42 D HA -0.113 4.524 4.640 -0.005 0.000 0.198 42 D C 1.926 178.230 176.300 0.007 0.000 0.990 42 D CA 1.512 55.512 54.000 -0.000 0.000 0.839 42 D CB -0.671 40.128 40.800 -0.001 0.000 0.948 42 D HN 0.513 nan 8.370 nan 0.000 0.460 43 G N 0.484 109.290 108.800 0.010 0.000 2.650 43 G HA2 0.004 3.961 3.960 -0.005 0.000 0.214 43 G HA3 0.004 3.961 3.960 -0.005 0.000 0.214 43 G C 0.756 175.669 174.900 0.020 0.000 1.136 43 G CA -0.105 45.006 45.100 0.018 0.000 0.789 43 G HN 0.129 nan 8.290 nan 0.000 0.536 44 V N 1.220 121.144 119.914 0.017 0.000 2.585 44 V HA 0.157 4.274 4.120 -0.005 0.000 0.296 44 V C 0.281 176.389 176.094 0.023 0.000 1.035 44 V CA 0.144 62.457 62.300 0.021 0.000 1.084 44 V CB 0.926 32.759 31.823 0.015 0.000 0.953 44 V HN 0.233 nan 8.190 nan 0.000 0.483 45 K N 2.789 123.205 120.400 0.027 0.000 2.166 45 K HA 0.385 4.702 4.320 -0.005 0.000 0.245 45 K C -0.193 176.426 176.600 0.032 0.000 0.967 45 K CA -0.814 55.489 56.287 0.026 0.000 0.863 45 K CB 0.898 33.413 32.500 0.024 0.000 1.107 45 K HN 0.699 nan 8.250 nan 0.000 0.436 46 D N 1.518 121.934 120.400 0.027 0.000 2.686 46 D HA -0.182 4.455 4.640 -0.005 0.000 0.235 46 D C -0.573 175.752 176.300 0.042 0.000 1.160 46 D CA 1.150 55.167 54.000 0.029 0.000 0.645 46 D CB -1.054 39.762 40.800 0.027 0.000 1.039 46 D HN 0.565 nan 8.370 nan 0.000 0.423 47 K N -0.260 120.165 120.400 0.043 0.000 2.110 47 K HA 0.670 4.986 4.320 -0.005 0.000 0.263 47 K C 0.132 176.770 176.600 0.064 0.000 0.975 47 K CA -0.773 55.553 56.287 0.064 0.000 0.895 47 K CB 1.745 34.275 32.500 0.050 0.000 1.060 47 K HN 0.066 nan 8.250 nan 0.000 0.448 48 I N 2.238 122.872 120.570 0.106 0.000 2.404 48 I HA 0.174 4.340 4.170 -0.005 0.000 0.293 48 I C -0.553 175.638 176.117 0.123 0.000 0.992 48 I CA -0.961 60.393 61.300 0.090 0.000 1.149 48 I CB 2.056 40.097 38.000 0.070 0.000 1.315 48 I HN 0.662 nan 8.210 nan 0.000 0.446 49 T N 7.200 121.794 114.554 0.067 0.000 2.756 49 T HA 0.539 4.886 4.350 -0.005 0.000 0.290 49 T C -0.011 174.714 174.700 0.042 0.000 0.985 49 T CA -0.241 61.887 62.100 0.048 0.000 0.955 49 T CB 0.583 69.454 68.868 0.006 0.000 0.930 49 T HN 0.301 nan 8.240 nan 0.000 0.451 50 I N 6.039 126.649 120.570 0.066 0.000 2.371 50 I HA 0.296 4.463 4.170 -0.005 0.000 0.282 50 I C -2.375 173.738 176.117 -0.007 0.000 1.031 50 I CA -2.659 58.672 61.300 0.051 0.000 1.180 50 I CB 1.379 39.446 38.000 0.111 0.000 1.336 50 I HN 0.259 nan 8.210 nan 0.000 0.467 51 P HA -0.003 nan 4.420 nan 0.000 0.269 51 P C 0.131 177.440 177.300 0.015 0.000 1.209 51 P CA -0.027 63.022 63.100 -0.085 0.000 0.776 51 P CB 0.369 32.041 31.700 -0.047 0.000 0.876 52 Y N 0.654 120.944 120.300 -0.016 0.000 2.315 52 Y HA -0.179 4.368 4.550 -0.005 0.000 0.288 52 Y C 2.396 178.340 175.900 0.072 0.000 1.154 52 Y CA 1.735 59.840 58.100 0.008 0.000 1.229 52 Y CB -2.205 36.406 38.460 0.252 0.000 0.980 52 Y HN 0.358 nan 8.280 nan 0.000 0.540 53 T N -2.365 112.312 114.554 0.205 0.000 2.929 53 T HA -0.122 4.225 4.350 -0.005 0.000 0.271 53 T C 1.383 176.143 174.700 0.099 0.000 1.085 53 T CA 1.006 63.190 62.100 0.140 0.000 1.125 53 T CB -0.061 68.858 68.868 0.086 0.000 0.874 53 T HN 0.057 nan 8.240 nan 0.000 0.494 54 K N 0.766 121.222 120.400 0.093 0.000 2.374 54 K HA 0.387 4.704 4.320 -0.005 0.000 0.196 54 K C 0.211 176.878 176.600 0.111 0.000 1.023 54 K CA -0.044 56.299 56.287 0.092 0.000 1.103 54 K CB 0.260 32.814 32.500 0.090 0.000 0.848 54 K HN 0.517 nan 8.250 nan 0.000 0.528 55 I N 3.172 123.787 120.570 0.075 0.000 2.371 55 I HA 0.198 4.365 4.170 -0.005 0.000 0.282 55 I C -2.477 173.629 176.117 -0.018 0.000 1.031 55 I CA -2.447 58.868 61.300 0.025 0.000 1.180 55 I CB 1.374 39.381 38.000 0.011 0.000 1.336 55 I HN -0.298 nan 8.210 nan 0.000 0.467 56 P HA 0.055 nan 4.420 nan 0.000 0.265 56 P C -0.063 177.221 177.300 -0.026 0.000 1.193 56 P CA 0.453 63.474 63.100 -0.132 0.000 0.765 56 P CB 0.229 31.786 31.700 -0.238 0.000 0.823 57 N N -1.329 117.372 118.700 0.003 0.000 2.863 57 N HA -0.253 4.483 4.740 -0.005 0.000 0.245 57 N C -0.349 175.160 175.510 -0.003 0.000 1.001 57 N CA 0.264 53.309 53.050 -0.008 0.000 0.901 57 N CB -1.764 36.710 38.487 -0.022 0.000 1.124 57 N HN 0.348 nan 8.380 nan 0.000 0.582 58 F N 1.828 121.723 119.950 -0.093 0.000 2.396 58 F HA 0.378 4.902 4.527 -0.005 0.000 0.343 58 F C -1.851 173.855 175.800 -0.156 0.000 1.104 58 F CA -2.115 55.803 58.000 -0.138 0.000 1.161 58 F CB 0.779 39.731 39.000 -0.080 0.000 1.146 58 F HN -0.183 nan 8.300 nan 0.000 0.522 59 P HA 0.012 nan 4.420 nan 0.000 0.266 59 P C -1.422 175.939 177.300 0.103 0.000 1.195 59 P CA -0.035 62.772 63.100 -0.488 0.000 0.768 59 P CB 0.441 31.267 31.700 -1.457 0.000 0.838 60 Q N 1.539 121.512 119.800 0.289 0.000 2.271 60 Q HA 0.443 4.780 4.340 -0.005 0.000 0.258 60 Q C -0.050 176.225 176.000 0.458 0.000 0.936 60 Q CA -0.086 55.971 55.803 0.423 0.000 0.909 60 Q CB 1.360 30.270 28.738 0.286 0.000 1.253 60 Q HN 0.423 nan 8.270 nan 0.000 0.440 61 T N -0.117 114.626 114.554 0.316 0.000 2.910 61 T HA 0.805 5.152 4.350 -0.005 0.000 0.287 61 T C -0.340 174.439 174.700 0.132 0.000 1.050 61 T CA -0.826 61.321 62.100 0.078 0.000 1.011 61 T CB 1.543 70.137 68.868 -0.455 0.000 1.195 61 T HN 0.592 nan 8.240 nan 0.000 0.540 62 S N -0.632 115.131 115.700 0.105 0.000 2.537 62 S HA 0.548 5.015 4.470 -0.005 0.000 0.270 62 S C -1.127 173.517 174.600 0.072 0.000 1.142 62 S CA -0.932 57.322 58.200 0.091 0.000 0.870 62 S CB 1.224 64.495 63.200 0.119 0.000 1.112 62 S HN 0.544 nan 8.310 nan 0.000 0.466 63 V N 2.451 122.400 119.914 0.059 0.000 2.322 63 V HA 0.255 4.372 4.120 -0.005 0.000 0.258 63 V C 0.111 176.209 176.094 0.007 0.000 1.074 63 V CA -0.435 61.887 62.300 0.037 0.000 0.909 63 V CB 0.159 31.990 31.823 0.015 0.000 1.090 63 V HN 1.110 nan 8.190 nan 0.000 0.486 64 V N 4.748 124.677 119.914 0.025 0.000 5.949 64 V HA -0.246 3.871 4.120 -0.005 0.000 0.287 64 V C 1.656 177.789 176.094 0.065 0.000 0.603 64 V CA 1.227 63.533 62.300 0.009 0.000 0.608 64 V CB -2.173 29.612 31.823 -0.062 0.000 0.259 64 V HN 1.547 nan 8.190 nan 0.000 0.742 65 G N -0.056 108.819 108.800 0.125 0.000 2.267 65 G HA2 -0.308 3.649 3.960 -0.005 0.000 0.257 65 G HA3 -0.308 3.649 3.960 -0.005 0.000 0.257 65 G C -0.083 174.982 174.900 0.275 0.000 0.998 65 G CA 0.500 45.712 45.100 0.188 0.000 0.620 65 G HN 1.117 nan 8.290 nan 0.000 0.529 66 H N 1.349 120.428 119.070 0.016 0.000 2.911 66 H HA 0.609 5.163 4.556 -0.005 0.000 0.273 66 H C 0.788 176.104 175.328 -0.019 0.000 1.157 66 H CA -0.194 55.852 56.048 -0.004 0.000 1.402 66 H CB 0.841 30.595 29.762 -0.013 0.000 1.463 66 H HN 0.295 nan 8.280 nan 0.000 0.475 67 S N 2.798 118.535 115.700 0.063 0.000 2.715 67 S HA 0.005 4.472 4.470 -0.005 0.000 0.318 67 S C 1.162 175.677 174.600 -0.142 0.000 1.242 67 S CA 0.001 58.202 58.200 0.003 0.000 1.044 67 S CB 0.068 63.267 63.200 -0.001 0.000 0.760 67 S HN 0.858 nan 8.310 nan 0.000 0.501 68 G N 4.251 112.882 108.800 -0.281 0.000 2.664 68 G HA2 0.236 4.193 3.960 -0.005 0.000 0.242 68 G HA3 0.236 4.193 3.960 -0.005 0.000 0.242 68 G C -0.277 173.882 174.900 -1.236 0.000 1.225 68 G CA -0.531 44.132 45.100 -0.728 0.000 0.849 68 G HN 0.830 nan 8.290 nan 0.000 0.581 69 N N -0.637 117.511 118.700 -0.919 0.000 2.272 69 N HA 0.350 5.087 4.740 -0.005 0.000 0.305 69 N C -1.408 173.922 175.510 -0.299 0.000 1.103 69 N CA -0.659 52.057 53.050 -0.557 0.000 0.791 69 N CB 2.439 40.779 38.487 -0.246 0.000 1.356 69 N HN 0.169 nan 8.380 nan 0.000 0.486 70 L N 2.239 123.416 121.223 -0.077 0.000 2.272 70 L HA 0.536 4.873 4.340 -0.005 0.000 0.289 70 L C -0.420 176.413 176.870 -0.062 0.000 1.032 70 L CA -0.302 54.536 54.840 -0.004 0.000 0.810 70 L CB 0.500 42.602 42.059 0.071 0.000 1.205 70 L HN 0.437 nan 8.230 nan 0.000 0.422 71 I N 4.997 125.453 120.570 -0.190 0.000 2.382 71 I HA 0.315 4.482 4.170 -0.005 0.000 0.286 71 I C -0.820 175.153 176.117 -0.241 0.000 1.002 71 I CA -0.448 60.786 61.300 -0.110 0.000 1.135 71 I CB 0.979 38.938 38.000 -0.069 0.000 1.288 71 I HN 0.344 nan 8.210 nan 0.000 0.448 72 F N 3.813 123.764 119.950 0.002 0.000 2.425 72 F HA 0.855 5.379 4.527 -0.005 0.000 0.331 72 F C 0.917 176.720 175.800 0.005 0.000 1.085 72 F CA -0.204 57.800 58.000 0.007 0.000 1.028 72 F CB 1.976 40.978 39.000 0.002 0.000 1.177 72 F HN 0.557 nan 8.300 nan 0.000 0.487 73 G N 0.212 109.122 108.800 0.182 0.000 2.344 73 G HA2 0.429 4.386 3.960 -0.005 0.000 0.282 73 G HA3 0.429 4.386 3.960 -0.005 0.000 0.282 73 G C -1.376 173.571 174.900 0.077 0.000 1.281 73 G CA -0.405 44.760 45.100 0.107 0.000 0.877 73 G HN 0.764 nan 8.290 nan 0.000 0.494 74 T N -2.130 112.455 114.554 0.053 0.000 2.912 74 T HA 0.773 5.120 4.350 -0.005 0.000 0.288 74 T C -1.225 173.495 174.700 0.033 0.000 1.030 74 T CA -0.734 61.390 62.100 0.041 0.000 1.020 74 T CB 2.063 70.952 68.868 0.035 0.000 1.056 74 T HN 1.306 nan 8.240 nan 0.000 0.480 75 L N 1.965 123.205 121.223 0.029 0.000 2.476 75 L HA 0.554 4.891 4.340 -0.005 0.000 0.269 75 L C 0.255 177.140 176.870 0.025 0.000 0.965 75 L CA 0.295 55.153 54.840 0.030 0.000 0.845 75 L CB 1.754 43.834 42.059 0.035 0.000 1.259 75 L HN 1.047 nan 8.230 nan 0.000 0.403 76 S N 3.303 119.019 115.700 0.026 0.000 3.549 76 S HA -0.133 4.334 4.470 -0.005 0.000 0.366 76 S C 1.146 175.755 174.600 0.014 0.000 1.012 76 S CA 1.387 59.600 58.200 0.021 0.000 1.141 76 S CB -1.773 61.438 63.200 0.019 0.000 0.910 76 S HN 1.952 nan 8.310 nan 0.000 0.471 77 G N -0.199 108.611 108.800 0.017 0.000 2.153 77 G HA2 -0.324 3.633 3.960 -0.005 0.000 0.252 77 G HA3 -0.324 3.633 3.960 -0.005 0.000 0.252 77 G C -0.097 174.811 174.900 0.013 0.000 0.994 77 G CA 0.469 45.577 45.100 0.014 0.000 0.698 77 G HN 0.626 nan 8.290 nan 0.000 0.521 78 R N -0.118 120.391 120.500 0.015 0.000 2.670 78 R HA 0.421 4.758 4.340 -0.005 0.000 0.289 78 R C 0.071 176.387 176.300 0.026 0.000 0.965 78 R CA -0.893 55.216 56.100 0.015 0.000 0.899 78 R CB 1.200 31.501 30.300 0.003 0.000 1.173 78 R HN 0.275 nan 8.270 nan 0.000 0.456 79 K N 1.704 122.125 120.400 0.035 0.000 2.379 79 K HA 0.238 4.555 4.320 -0.005 0.000 0.284 79 K C 0.316 176.949 176.600 0.056 0.000 1.044 79 K CA -0.224 56.098 56.287 0.058 0.000 0.974 79 K CB 0.752 33.294 32.500 0.070 0.000 0.962 79 K HN 0.424 nan 8.250 nan 0.000 0.474 80 V N -0.187 119.761 119.914 0.056 0.000 2.962 80 V HA 0.624 4.741 4.120 -0.005 0.000 0.313 80 V C -0.896 175.162 176.094 -0.060 0.000 1.099 80 V CA -1.037 61.270 62.300 0.011 0.000 0.971 80 V CB 1.935 33.758 31.823 0.000 0.000 1.028 80 V HN 0.438 nan 8.190 nan 0.000 0.430 81 V N 3.808 123.622 119.914 -0.167 0.000 2.448 81 V HA 0.739 4.856 4.120 -0.005 0.000 0.295 81 V C -0.708 175.218 176.094 -0.279 0.000 1.025 81 V CA -0.240 61.766 62.300 -0.491 0.000 0.859 81 V CB 1.836 33.294 31.823 -0.608 0.000 0.988 81 V HN 0.913 nan 8.190 nan 0.000 0.431 82 V N 8.100 127.845 119.914 -0.281 0.000 2.384 82 V HA 0.451 4.568 4.120 -0.005 0.000 0.287 82 V C 0.242 176.284 176.094 -0.085 0.000 1.020 82 V CA -0.478 61.749 62.300 -0.122 0.000 0.850 82 V CB 1.713 33.488 31.823 -0.080 0.000 0.987 82 V HN 0.888 nan 8.190 nan 0.000 0.436 83 M N 4.445 124.044 119.600 -0.001 0.000 2.105 83 M HA 0.311 4.788 4.480 -0.005 0.000 0.350 83 M C -0.010 176.329 176.300 0.064 0.000 1.308 83 M CA 0.167 55.529 55.300 0.103 0.000 1.108 83 M CB 0.643 33.336 32.600 0.155 0.000 1.622 83 M HN 0.658 nan 8.290 nan 0.000 0.468 84 Q N 3.119 122.935 119.800 0.027 0.000 2.509 84 Q HA 0.500 4.837 4.340 -0.005 0.000 0.236 84 Q C -0.652 175.306 176.000 -0.070 0.000 1.073 84 Q CA -0.314 55.464 55.803 -0.041 0.000 0.867 84 Q CB 0.974 29.657 28.738 -0.092 0.000 1.181 84 Q HN 0.956 nan 8.270 nan 0.000 0.526 85 G N 3.404 112.199 108.800 -0.009 0.000 3.220 85 G HA2 -0.090 3.867 3.960 -0.005 0.000 0.636 85 G HA3 -0.090 3.867 3.960 -0.005 0.000 0.636 85 G C -1.058 173.776 174.900 -0.109 0.000 1.226 85 G CA -1.003 44.072 45.100 -0.042 0.000 1.177 85 G HN 0.551 nan 8.290 nan 0.000 0.527 86 R N 0.581 120.902 120.500 -0.299 0.000 2.782 86 R HA 0.815 5.152 4.340 -0.005 0.000 0.258 86 R C -0.770 175.012 176.300 -0.862 0.000 1.055 86 R CA -0.969 54.855 56.100 -0.461 0.000 1.065 86 R CB 1.188 31.224 30.300 -0.440 0.000 1.172 86 R HN 0.262 nan 8.270 nan 0.000 0.510 87 F N 0.820 120.466 119.950 -0.506 0.000 2.311 87 F HA 0.301 4.825 4.527 -0.005 0.000 0.371 87 F C -0.081 175.509 175.800 -0.350 0.000 1.083 87 F CA -0.789 56.882 58.000 -0.549 0.000 1.113 87 F CB 0.748 39.271 39.000 -0.796 0.000 1.349 87 F HN 0.354 nan 8.300 nan 0.000 0.470 88 H N 3.166 122.231 119.070 -0.008 0.000 2.646 88 H HA 0.184 4.737 4.556 -0.004 0.000 0.325 88 H C 1.232 176.409 175.328 -0.253 0.000 1.075 88 H CA -0.601 55.265 56.048 -0.304 0.000 1.421 88 H CB 1.093 30.271 29.762 -0.974 0.000 1.461 88 H HN 0.521 nan 8.280 nan 0.000 0.525 89 M N 2.166 121.749 119.600 -0.029 0.000 2.202 89 M HA -0.175 4.302 4.480 -0.005 0.000 0.262 89 M C 1.640 177.929 176.300 -0.018 0.000 1.063 89 M CA 1.434 56.749 55.300 0.026 0.000 1.097 89 M CB -0.804 31.846 32.600 0.084 0.000 1.382 89 M HN 0.795 nan 8.290 nan 0.000 0.413 90 Y N 0.553 120.913 120.300 0.100 0.000 2.403 90 Y HA -0.023 4.525 4.550 -0.004 0.000 0.291 90 Y C 1.751 177.638 175.900 -0.022 0.000 1.143 90 Y CA 0.553 58.662 58.100 0.016 0.000 1.257 90 Y CB -1.336 37.108 38.460 -0.028 0.000 0.984 90 Y HN 0.193 nan 8.280 nan 0.000 0.550 91 E N 0.681 120.788 120.200 -0.155 0.000 2.347 91 E HA 0.035 4.382 4.350 -0.005 0.000 0.196 91 E C 1.801 178.214 176.600 -0.312 0.000 1.008 91 E CA 1.053 57.341 56.400 -0.185 0.000 0.852 91 E CB -0.326 29.184 29.700 -0.316 0.000 0.783 91 E HN 0.748 nan 8.360 nan 0.000 0.505 92 G N 0.475 109.140 108.800 -0.225 0.000 2.168 92 G HA2 -0.235 3.722 3.960 -0.005 0.000 0.197 92 G HA3 -0.235 3.722 3.960 -0.005 0.000 0.197 92 G C -0.153 174.649 174.900 -0.164 0.000 0.997 92 G CA -0.223 44.774 45.100 -0.172 0.000 0.658 92 G HN 0.121 nan 8.290 nan 0.000 0.513 93 Y N 2.364 122.660 120.300 -0.007 0.000 2.578 93 Y HA 0.411 4.957 4.550 -0.005 0.000 0.339 93 Y C 1.574 177.445 175.900 -0.049 0.000 1.231 93 Y CA 0.148 58.237 58.100 -0.018 0.000 1.461 93 Y CB 0.620 39.089 38.460 0.015 0.000 1.323 93 Y HN 0.416 nan 8.280 nan 0.000 0.590 94 S N 1.214 116.975 115.700 0.103 0.000 2.645 94 S HA 0.152 4.619 4.470 -0.005 0.000 0.266 94 S C 0.937 175.519 174.600 -0.031 0.000 1.258 94 S CA -0.769 57.437 58.200 0.010 0.000 0.990 94 S CB 0.769 63.954 63.200 -0.025 0.000 0.967 94 S HN 0.679 nan 8.310 nan 0.000 0.556 95 N N 1.751 120.424 118.700 -0.044 0.000 2.036 95 N HA -0.150 4.587 4.740 -0.005 0.000 0.195 95 N C 1.205 176.636 175.510 -0.132 0.000 1.037 95 N CA 1.831 54.839 53.050 -0.070 0.000 0.855 95 N CB -0.810 37.642 38.487 -0.059 0.000 1.033 95 N HN 0.691 nan 8.380 nan 0.000 0.423 96 D N 0.065 120.382 120.400 -0.138 0.000 2.123 96 D HA -0.093 4.544 4.640 -0.005 0.000 0.196 96 D C 1.549 177.679 176.300 -0.283 0.000 0.992 96 D CA 1.164 55.051 54.000 -0.188 0.000 0.833 96 D CB -0.278 40.433 40.800 -0.148 0.000 0.954 96 D HN 0.265 nan 8.370 nan 0.000 0.455 97 T N 0.843 115.225 114.554 -0.287 0.000 2.746 97 T HA -0.091 4.256 4.350 -0.005 0.000 0.267 97 T C 2.250 176.547 174.700 -0.672 0.000 1.039 97 T CA 0.634 62.440 62.100 -0.491 0.000 1.142 97 T CB -0.100 68.540 68.868 -0.380 0.000 0.866 97 T HN -0.017 nan 8.240 nan 0.000 0.444 98 V N 1.293 120.957 119.914 -0.417 0.000 2.548 98 V HA -0.017 4.100 4.120 -0.005 0.000 0.249 98 V C 2.756 178.646 176.094 -0.341 0.000 1.055 98 V CA 1.422 63.507 62.300 -0.358 0.000 1.065 98 V CB -0.965 30.765 31.823 -0.154 0.000 0.681 98 V HN 0.488 nan 8.190 nan 0.000 0.462 99 A N -0.237 122.397 122.820 -0.310 0.000 1.970 99 A HA -0.080 4.237 4.320 -0.005 0.000 0.216 99 A C 2.168 179.535 177.584 -0.362 0.000 1.170 99 A CA 1.465 53.328 52.037 -0.290 0.000 0.645 99 A CB -0.426 18.419 19.000 -0.258 0.000 0.816 99 A HN 0.475 nan 8.150 nan 0.000 0.447 100 L N 0.179 121.141 121.223 -0.435 0.000 2.012 100 L HA -0.103 4.234 4.340 -0.005 0.000 0.210 100 L C -0.791 175.829 176.870 -0.416 0.000 1.073 100 L CA 2.096 56.666 54.840 -0.449 0.000 0.748 100 L CB -0.752 41.008 42.059 -0.498 0.000 0.891 100 L HN 0.197 nan 8.230 nan 0.000 0.431 101 P HA -0.159 nan 4.420 nan 0.000 0.218 101 P C 1.749 178.983 177.300 -0.110 0.000 1.149 101 P CA 1.292 64.231 63.100 -0.268 0.000 0.817 101 P CB -0.089 31.445 31.700 -0.276 0.000 0.785 102 I N -0.640 119.830 120.570 -0.166 0.000 2.252 102 I HA -0.143 4.024 4.170 -0.005 0.000 0.245 102 I C 2.224 178.261 176.117 -0.132 0.000 1.102 102 I CA 1.510 62.740 61.300 -0.116 0.000 1.385 102 I CB -1.368 36.555 38.000 -0.129 0.000 1.064 102 I HN 0.014 nan 8.210 nan 0.000 0.414 103 R N 0.294 120.636 120.500 -0.263 0.000 2.115 103 R HA -0.061 4.275 4.340 -0.005 0.000 0.230 103 R C 2.386 178.618 176.300 -0.113 0.000 1.111 103 R CA 0.797 56.670 56.100 -0.379 0.000 0.976 103 R CB -0.315 29.375 30.300 -1.017 0.000 0.870 103 R HN 0.191 nan 8.270 nan 0.000 0.445 104 V N 1.339 121.210 119.914 -0.073 0.000 2.343 104 V HA -0.270 3.847 4.120 -0.005 0.000 0.247 104 V C 2.315 178.468 176.094 0.098 0.000 1.051 104 V CA 1.755 64.088 62.300 0.055 0.000 1.036 104 V CB -0.339 31.562 31.823 0.130 0.000 0.654 104 V HN 0.322 nan 8.190 nan 0.000 0.451 105 M N -0.449 119.196 119.600 0.076 0.000 2.108 105 M HA -0.233 4.244 4.480 -0.005 0.000 0.261 105 M C 2.310 178.660 176.300 0.084 0.000 1.066 105 M CA 2.008 57.359 55.300 0.085 0.000 1.107 105 M CB -0.449 32.178 32.600 0.046 0.000 1.356 105 M HN 0.198 nan 8.290 nan 0.000 0.406 106 K N 1.227 121.671 120.400 0.073 0.000 2.009 106 K HA -0.106 4.211 4.320 -0.005 0.000 0.210 106 K C 1.558 178.231 176.600 0.121 0.000 1.049 106 K CA 1.687 58.035 56.287 0.101 0.000 0.929 106 K CB -0.655 31.933 32.500 0.148 0.000 0.714 106 K HN 0.321 nan 8.250 nan 0.000 0.440 107 L N 0.346 121.658 121.223 0.148 0.000 2.201 107 L HA -0.104 4.233 4.340 -0.005 0.000 0.212 107 L C 2.188 179.121 176.870 0.105 0.000 1.105 107 L CA 0.863 55.777 54.840 0.124 0.000 0.775 107 L CB -0.384 41.746 42.059 0.118 0.000 0.913 107 L HN 0.198 nan 8.230 nan 0.000 0.440 108 L N -0.528 120.766 121.223 0.119 0.000 2.376 108 L HA 0.001 4.338 4.340 -0.005 0.000 0.219 108 L C 1.534 178.473 176.870 0.114 0.000 1.133 108 L CA 0.891 55.811 54.840 0.133 0.000 0.816 108 L CB -0.329 41.853 42.059 0.206 0.000 0.933 108 L HN 0.538 nan 8.230 nan 0.000 0.449 109 G N -0.936 107.921 108.800 0.095 0.000 2.205 109 G HA2 -0.208 3.749 3.960 -0.005 0.000 0.180 109 G HA3 -0.208 3.749 3.960 -0.005 0.000 0.180 109 G C 0.213 175.151 174.900 0.064 0.000 1.004 109 G CA -0.235 44.909 45.100 0.073 0.000 0.670 109 G HN -0.003 nan 8.290 nan 0.000 0.496 110 V N 1.185 121.141 119.914 0.070 0.000 2.557 110 V HA 0.164 4.281 4.120 -0.005 0.000 0.301 110 V C 1.454 177.568 176.094 0.034 0.000 1.026 110 V CA 1.682 64.012 62.300 0.049 0.000 1.137 110 V CB 1.196 33.046 31.823 0.045 0.000 0.917 110 V HN 0.467 nan 8.190 nan 0.000 0.484 111 K N 4.311 124.724 120.400 0.021 0.000 2.399 111 K HA 0.436 4.752 4.320 -0.005 0.000 0.196 111 K C -0.020 176.581 176.600 0.002 0.000 1.103 111 K CA 0.273 56.567 56.287 0.011 0.000 0.986 111 K CB 0.698 33.202 32.500 0.006 0.000 0.952 111 K HN 0.515 nan 8.250 nan 0.000 0.541 112 I N 1.990 122.561 120.570 0.000 0.000 2.499 112 I HA 0.209 4.376 4.170 -0.005 0.000 0.288 112 I C -1.533 174.587 176.117 0.005 0.000 1.048 112 I CA -1.192 60.105 61.300 -0.005 0.000 1.062 112 I CB 2.156 40.140 38.000 -0.026 0.000 1.238 112 I HN -0.108 nan 8.210 nan 0.000 0.426 113 L N 7.816 129.047 121.223 0.013 0.000 2.272 113 L HA 0.577 4.914 4.340 -0.005 0.000 0.289 113 L C -0.806 176.100 176.870 0.060 0.000 1.032 113 L CA -0.023 54.833 54.840 0.026 0.000 0.810 113 L CB 1.054 43.117 42.059 0.007 0.000 1.205 113 L HN 0.517 nan 8.230 nan 0.000 0.422 114 M N 6.160 125.813 119.600 0.089 0.000 2.227 114 M HA 0.553 5.030 4.480 -0.005 0.000 0.335 114 M C -0.993 175.441 176.300 0.223 0.000 1.053 114 M CA -0.701 54.697 55.300 0.163 0.000 0.973 114 M CB 1.996 34.661 32.600 0.110 0.000 1.623 114 M HN 0.466 nan 8.290 nan 0.000 0.434 115 V N 3.052 123.069 119.914 0.171 0.000 2.789 115 V HA 0.835 4.952 4.120 -0.005 0.000 0.311 115 V C -0.750 175.421 176.094 0.128 0.000 1.073 115 V CA -0.252 62.128 62.300 0.132 0.000 0.921 115 V CB 2.440 34.282 31.823 0.032 0.000 1.009 115 V HN 0.979 nan 8.190 nan 0.000 0.426 116 S N 4.345 120.100 115.700 0.092 0.000 2.648 116 S HA 0.877 5.344 4.470 -0.005 0.000 0.305 116 S C -0.722 173.908 174.600 0.050 0.000 1.094 116 S CA -0.499 57.733 58.200 0.054 0.000 0.983 116 S CB 1.947 65.124 63.200 -0.039 0.000 1.101 116 S HN 1.432 nan 8.310 nan 0.000 0.514 117 N N -0.339 118.410 118.700 0.083 0.000 2.934 117 N HA 0.677 5.414 4.740 -0.005 0.000 0.253 117 N C -1.414 174.199 175.510 0.172 0.000 1.466 117 N CA -0.849 52.279 53.050 0.129 0.000 0.858 117 N CB 1.025 39.585 38.487 0.122 0.000 1.459 117 N HN 0.931 nan 8.380 nan 0.000 0.532 118 A N -0.592 122.341 122.820 0.189 0.000 2.312 118 A HA 0.924 5.241 4.320 -0.005 0.000 0.326 118 A C -0.517 177.195 177.584 0.213 0.000 1.172 118 A CA -0.125 52.022 52.037 0.183 0.000 0.821 118 A CB 0.318 19.418 19.000 0.167 0.000 1.166 118 A HN 1.154 nan 8.150 nan 0.000 0.493 119 A N 0.896 123.825 122.820 0.182 0.000 2.587 119 A HA 0.786 5.103 4.320 -0.005 0.000 0.293 119 A C 0.079 177.715 177.584 0.088 0.000 1.087 119 A CA -0.084 52.047 52.037 0.157 0.000 0.692 119 A CB 1.125 20.248 19.000 0.206 0.000 1.291 119 A HN 1.884 nan 8.150 nan 0.000 0.407 120 G N 0.014 108.843 108.800 0.049 0.000 2.370 120 G HA2 0.506 4.463 3.960 -0.005 0.000 0.272 120 G HA3 0.506 4.463 3.960 -0.005 0.000 0.272 120 G C 0.408 175.301 174.900 -0.011 0.000 1.208 120 G CA 0.247 45.355 45.100 0.013 0.000 0.856 120 G HN 1.316 nan 8.290 nan 0.000 0.500 121 G N 1.379 110.165 108.800 -0.023 0.000 2.396 121 G HA2 0.363 4.320 3.960 -0.005 0.000 0.292 121 G HA3 0.363 4.320 3.960 -0.005 0.000 0.292 121 G C 0.866 175.740 174.900 -0.044 0.000 1.106 121 G CA -0.463 44.613 45.100 -0.039 0.000 1.055 121 G HN 0.545 nan 8.290 nan 0.000 0.424 122 L N 2.509 123.706 121.223 -0.043 0.000 2.145 122 L HA 0.093 4.430 4.340 -0.005 0.000 0.201 122 L C 1.645 178.492 176.870 -0.038 0.000 1.075 122 L CA -0.136 54.682 54.840 -0.038 0.000 0.773 122 L CB -0.257 41.781 42.059 -0.035 0.000 0.936 122 L HN 0.452 nan 8.230 nan 0.000 0.451 123 N N 1.412 120.085 118.700 -0.044 0.000 2.359 123 N HA -0.116 4.621 4.740 -0.005 0.000 0.261 123 N C 0.707 176.185 175.510 -0.053 0.000 1.267 123 N CA 0.315 53.338 53.050 -0.045 0.000 0.864 123 N CB 0.783 39.235 38.487 -0.058 0.000 1.063 123 N HN 0.066 nan 8.380 nan 0.000 0.474 124 R N 1.606 122.085 120.500 -0.035 0.000 2.316 124 R HA -0.040 4.297 4.340 -0.005 0.000 0.202 124 R C 1.453 177.733 176.300 -0.033 0.000 1.029 124 R CA 0.552 56.633 56.100 -0.031 0.000 1.018 124 R CB -0.500 29.788 30.300 -0.019 0.000 0.888 124 R HN 0.701 nan 8.270 nan 0.000 0.471 125 S N -0.622 115.054 115.700 -0.040 0.000 2.575 125 S HA 0.151 4.618 4.470 -0.005 0.000 0.215 125 S C 0.896 175.451 174.600 -0.075 0.000 0.966 125 S CA -0.353 57.831 58.200 -0.026 0.000 0.911 125 S CB 0.005 63.213 63.200 0.012 0.000 0.780 125 S HN 0.055 nan 8.310 nan 0.000 0.514 126 L N 1.778 122.915 121.223 -0.143 0.000 2.417 126 L HA 0.436 4.773 4.340 -0.005 0.000 0.268 126 L C 0.136 176.947 176.870 -0.099 0.000 1.158 126 L CA -0.287 54.425 54.840 -0.214 0.000 0.819 126 L CB 0.667 42.593 42.059 -0.222 0.000 1.112 126 L HN 0.120 nan 8.230 nan 0.000 0.458 127 K N 2.070 122.426 120.400 -0.073 0.000 2.259 127 K HA 0.423 4.740 4.320 -0.005 0.000 0.252 127 K C -1.017 175.547 176.600 -0.059 0.000 0.936 127 K CA -1.237 55.024 56.287 -0.043 0.000 0.810 127 K CB 2.138 34.630 32.500 -0.013 0.000 1.143 127 K HN 0.167 nan 8.250 nan 0.000 0.427 128 L N 1.962 123.150 121.223 -0.058 0.000 2.653 128 L HA -0.065 4.272 4.340 -0.005 0.000 0.288 128 L C 1.265 178.080 176.870 -0.091 0.000 1.243 128 L CA 2.167 56.968 54.840 -0.065 0.000 0.906 128 L CB -0.539 41.486 42.059 -0.058 0.000 1.154 128 L HN 1.012 nan 8.230 nan 0.000 0.498 129 G N 2.315 111.049 108.800 -0.110 0.000 2.162 129 G HA2 -0.258 3.699 3.960 -0.005 0.000 0.260 129 G HA3 -0.258 3.699 3.960 -0.005 0.000 0.260 129 G C 0.293 174.976 174.900 -0.362 0.000 0.976 129 G CA 0.264 45.245 45.100 -0.199 0.000 0.655 129 G HN 0.663 nan 8.290 nan 0.000 0.533 130 D N -0.384 119.887 120.400 -0.215 0.000 2.368 130 D HA 0.483 5.120 4.640 -0.005 0.000 0.240 130 D C 0.506 176.709 176.300 -0.161 0.000 1.169 130 D CA 0.178 54.078 54.000 -0.166 0.000 0.906 130 D CB 0.245 41.070 40.800 0.042 0.000 1.187 130 D HN 0.178 nan 8.370 nan 0.000 0.435 131 F N 0.329 120.425 119.950 0.244 0.000 2.404 131 F HA 0.320 4.845 4.527 -0.004 0.000 0.354 131 F C 0.171 176.181 175.800 0.351 0.000 1.122 131 F CA -0.937 57.251 58.000 0.313 0.000 1.080 131 F CB 1.277 40.499 39.000 0.370 0.000 1.131 131 F HN -0.144 nan 8.300 nan 0.000 0.471 132 V N 5.783 125.976 119.914 0.466 0.000 2.313 132 V HA 0.272 4.389 4.120 -0.005 0.000 0.278 132 V C 0.282 176.536 176.094 0.267 0.000 1.017 132 V CA -0.754 61.747 62.300 0.336 0.000 0.823 132 V CB 1.033 32.974 31.823 0.197 0.000 1.010 132 V HN 0.572 nan 8.190 nan 0.000 0.443 133 I N 5.428 126.167 120.570 0.281 0.000 2.598 133 I HA 0.046 4.213 4.170 -0.005 0.000 0.284 133 I C -0.023 176.081 176.117 -0.021 0.000 1.140 133 I CA -0.254 61.114 61.300 0.113 0.000 1.420 133 I CB 0.669 38.817 38.000 0.246 0.000 1.387 133 I HN 0.368 nan 8.210 nan 0.000 0.553 134 L N 8.284 129.374 121.223 -0.222 0.000 2.477 134 L HA 0.003 4.340 4.340 -0.005 0.000 0.272 134 L C 1.338 177.958 176.870 -0.416 0.000 1.157 134 L CA 0.673 55.244 54.840 -0.448 0.000 0.889 134 L CB 0.164 41.659 42.059 -0.940 0.000 1.158 134 L HN 0.602 nan 8.230 nan 0.000 0.473 135 K N 0.110 120.373 120.400 -0.227 0.000 2.355 135 K HA 0.337 4.654 4.320 -0.005 0.000 0.198 135 K C -0.063 176.541 176.600 0.005 0.000 1.039 135 K CA -0.196 56.068 56.287 -0.038 0.000 1.075 135 K CB 0.775 33.301 32.500 0.043 0.000 0.870 135 K HN 0.452 nan 8.250 nan 0.000 0.540 136 D N 0.049 120.360 120.400 -0.149 0.000 2.755 136 D HA 0.168 4.805 4.640 -0.005 0.000 0.277 136 D C -1.699 174.609 176.300 0.012 0.000 1.261 136 D CA -0.564 53.444 54.000 0.012 0.000 0.759 136 D CB 1.212 42.032 40.800 0.035 0.000 1.279 136 D HN 0.315 nan 8.370 nan 0.000 0.420 137 H N -0.837 118.348 119.070 0.191 0.000 2.977 137 H HA 0.682 5.235 4.556 -0.005 0.000 0.350 137 H C -0.958 174.490 175.328 0.200 0.000 1.238 137 H CA -0.985 55.186 56.048 0.205 0.000 1.124 137 H CB 1.389 31.321 29.762 0.283 0.000 1.866 137 H HN 0.262 nan 8.280 nan 0.000 0.550 138 I N 2.248 123.094 120.570 0.461 0.000 2.439 138 I HA 0.101 4.268 4.170 -0.005 0.000 0.283 138 I C -1.147 175.209 176.117 0.398 0.000 1.023 138 I CA -0.602 60.919 61.300 0.369 0.000 1.100 138 I CB 1.958 40.077 38.000 0.197 0.000 1.238 138 I HN 0.585 nan 8.210 nan 0.000 0.445 139 Y N 7.239 127.690 120.300 0.253 0.000 2.821 139 Y HA 0.299 4.846 4.550 -0.005 0.000 0.331 139 Y C 0.979 176.933 175.900 0.090 0.000 1.251 139 Y CA -0.660 57.512 58.100 0.120 0.000 1.494 139 Y CB 0.567 39.086 38.460 0.098 0.000 1.493 139 Y HN 0.655 nan 8.280 nan 0.000 0.496 140 L N 4.352 125.689 121.223 0.190 0.000 2.013 140 L HA -0.189 4.148 4.340 -0.005 0.000 0.212 140 L C -0.690 176.140 176.870 -0.067 0.000 1.073 140 L CA 1.319 56.190 54.840 0.052 0.000 0.753 140 L CB -1.673 40.421 42.059 0.058 0.000 0.890 140 L HN 0.455 nan 8.230 nan 0.000 0.432 141 P HA -0.153 nan 4.420 nan 0.000 0.215 141 P C 1.561 178.568 177.300 -0.488 0.000 1.153 141 P CA 1.783 64.759 63.100 -0.206 0.000 0.853 141 P CB -0.211 31.445 31.700 -0.074 0.000 0.788 142 G N -0.302 107.813 108.800 -1.142 0.000 2.418 142 G HA2 -0.209 3.748 3.960 -0.005 0.000 0.217 142 G HA3 -0.209 3.748 3.960 -0.005 0.000 0.217 142 G C 1.456 176.138 174.900 -0.364 0.000 1.158 142 G CA 0.463 44.924 45.100 -1.064 0.000 0.771 142 G HN 0.232 nan 8.290 nan 0.000 0.545 143 L N 0.558 121.650 121.223 -0.218 0.000 2.201 143 L HA 0.086 4.422 4.340 -0.005 0.000 0.212 143 L C 2.634 179.460 176.870 -0.073 0.000 1.105 143 L CA 0.780 55.575 54.840 -0.074 0.000 0.775 143 L CB -0.132 41.920 42.059 -0.012 0.000 0.913 143 L HN 0.323 nan 8.230 nan 0.000 0.440 144 G N -1.385 107.352 108.800 -0.106 0.000 3.371 144 G HA2 0.232 4.189 3.960 -0.005 0.000 0.248 144 G HA3 0.232 4.189 3.960 -0.005 0.000 0.248 144 G C 0.716 175.573 174.900 -0.072 0.000 1.161 144 G CA -0.281 44.776 45.100 -0.071 0.000 0.796 144 G HN 0.190 nan 8.290 nan 0.000 0.539 145 L N -0.432 120.738 121.223 -0.089 0.000 4.793 145 L HA -0.124 4.213 4.340 -0.005 0.000 0.404 145 L C 0.072 176.895 176.870 -0.079 0.000 1.022 145 L CA 0.253 55.053 54.840 -0.068 0.000 1.242 145 L CB -1.811 40.225 42.059 -0.039 0.000 2.049 145 L HN 0.302 nan 8.230 nan 0.000 0.637 146 N N 0.238 118.865 118.700 -0.123 0.000 2.389 146 N HA 0.163 4.900 4.740 -0.005 0.000 0.260 146 N C 0.294 175.709 175.510 -0.159 0.000 1.191 146 N CA -0.138 52.848 53.050 -0.107 0.000 0.885 146 N CB 0.112 38.555 38.487 -0.074 0.000 1.162 146 N HN 0.376 nan 8.380 nan 0.000 0.512 147 N N 1.510 120.092 118.700 -0.196 0.000 2.458 147 N HA -0.010 4.727 4.740 -0.005 0.000 0.258 147 N C 1.275 176.799 175.510 0.023 0.000 1.219 147 N CA -0.010 52.955 53.050 -0.141 0.000 0.902 147 N CB 1.013 39.453 38.487 -0.078 0.000 1.076 147 N HN 0.225 nan 8.380 nan 0.000 0.455 148 I N 3.684 124.346 120.570 0.152 0.000 2.657 148 I HA -0.210 3.957 4.170 -0.005 0.000 0.261 148 I C 1.307 177.404 176.117 -0.032 0.000 1.212 148 I CA 1.037 62.369 61.300 0.053 0.000 1.453 148 I CB 0.249 38.278 38.000 0.048 0.000 1.092 148 I HN 0.587 nan 8.210 nan 0.000 0.452 149 L N 0.120 121.321 121.223 -0.037 0.000 2.592 149 L HA 0.124 4.461 4.340 -0.005 0.000 0.227 149 L C 0.614 177.426 176.870 -0.096 0.000 1.127 149 L CA -0.384 54.381 54.840 -0.125 0.000 0.884 149 L CB 0.177 42.127 42.059 -0.182 0.000 1.065 149 L HN -0.090 nan 8.230 nan 0.000 0.457 150 V N 1.076 120.956 119.914 -0.056 0.000 2.694 150 V HA 0.411 4.528 4.120 -0.005 0.000 0.306 150 V C 0.844 176.905 176.094 -0.054 0.000 1.054 150 V CA 0.781 63.052 62.300 -0.048 0.000 1.161 150 V CB 0.126 31.928 31.823 -0.036 0.000 0.916 150 V HN 0.532 nan 8.190 nan 0.000 0.490 151 G N 5.874 114.644 108.800 -0.050 0.000 2.371 151 G HA2 0.031 3.988 3.960 -0.005 0.000 0.663 151 G HA3 0.031 3.988 3.960 -0.005 0.000 0.663 151 G C -3.155 171.713 174.900 -0.054 0.000 1.311 151 G CA -1.038 44.034 45.100 -0.047 0.000 0.985 151 G HN 0.645 nan 8.290 nan 0.000 0.566 152 P HA 0.204 nan 4.420 nan 0.000 0.262 152 P C 0.113 177.385 177.300 -0.045 0.000 1.182 152 P CA -0.021 63.055 63.100 -0.040 0.000 0.761 152 P CB 0.339 32.025 31.700 -0.024 0.000 0.795 153 N N 2.861 121.528 118.700 -0.055 0.000 2.492 153 N HA -0.034 4.703 4.740 -0.005 0.000 0.262 153 N C -0.259 175.273 175.510 0.036 0.000 1.202 153 N CA 0.152 53.184 53.050 -0.029 0.000 0.926 153 N CB 0.212 38.672 38.487 -0.045 0.000 1.078 153 N HN 0.163 nan 8.380 nan 0.000 0.454 154 Q N 2.756 122.623 119.800 0.112 0.000 2.423 154 Q HA 0.067 4.404 4.340 -0.005 0.000 0.235 154 Q C 0.413 176.528 176.000 0.191 0.000 1.100 154 Q CA -0.193 55.717 55.803 0.178 0.000 0.908 154 Q CB 0.883 29.805 28.738 0.308 0.000 1.312 154 Q HN 0.672 nan 8.270 nan 0.000 0.497 155 E N 1.643 121.883 120.200 0.067 0.000 2.160 155 E HA -0.186 4.161 4.350 -0.005 0.000 0.195 155 E C 1.469 178.033 176.600 -0.059 0.000 0.991 155 E CA 1.229 57.635 56.400 0.009 0.000 0.810 155 E CB 0.104 29.792 29.700 -0.020 0.000 0.742 155 E HN 0.624 nan 8.360 nan 0.000 0.466 156 A N 0.161 122.897 122.820 -0.139 0.000 1.978 156 A HA -0.165 4.152 4.320 -0.005 0.000 0.220 156 A C 1.808 179.109 177.584 -0.472 0.000 1.170 156 A CA 1.268 53.090 52.037 -0.359 0.000 0.636 156 A CB -0.506 18.161 19.000 -0.555 0.000 0.810 156 A HN 0.160 nan 8.150 nan 0.000 0.448 157 F N -1.552 118.375 119.950 -0.037 0.000 2.437 157 F HA 0.424 4.948 4.527 -0.005 0.000 0.288 157 F C 1.485 177.117 175.800 -0.279 0.000 1.085 157 F CA 0.666 58.622 58.000 -0.074 0.000 1.430 157 F CB 0.013 39.033 39.000 0.033 0.000 1.120 157 F HN 0.383 nan 8.300 nan 0.000 0.556 158 G N -1.270 107.366 108.800 -0.273 0.000 2.428 158 G HA2 0.359 4.316 3.960 -0.005 0.000 0.304 158 G HA3 0.359 4.316 3.960 -0.005 0.000 0.304 158 G C -1.326 173.370 174.900 -0.340 0.000 1.303 158 G CA -0.518 44.165 45.100 -0.694 0.000 0.825 158 G HN -0.124 nan 8.290 nan 0.000 0.484 159 T N -1.166 113.263 114.554 -0.209 0.000 2.874 159 T HA 0.387 4.734 4.350 -0.005 0.000 0.281 159 T C 1.743 176.511 174.700 0.114 0.000 0.994 159 T CA 0.030 62.134 62.100 0.008 0.000 1.015 159 T CB 1.287 70.168 68.868 0.022 0.000 1.028 159 T HN 0.661 nan 8.240 nan 0.000 0.523 160 R N 1.391 121.847 120.500 -0.073 0.000 2.081 160 R HA 0.043 4.380 4.340 -0.005 0.000 0.235 160 R C -0.050 175.957 176.300 -0.489 0.000 1.131 160 R CA 1.718 57.597 56.100 -0.369 0.000 0.960 160 R CB -0.355 29.522 30.300 -0.705 0.000 0.856 160 R HN 0.556 nan 8.270 nan 0.000 0.436 161 F N 1.988 121.995 119.950 0.094 0.000 2.366 161 F HA 0.430 4.954 4.527 -0.005 0.000 0.357 161 F C -2.046 173.810 175.800 0.093 0.000 1.107 161 F CA -3.121 54.927 58.000 0.080 0.000 1.208 161 F CB 0.886 39.918 39.000 0.054 0.000 1.464 161 F HN -0.041 nan 8.300 nan 0.000 0.501 162 P HA 0.278 nan 4.420 nan 0.000 0.271 162 P C -0.345 177.053 177.300 0.164 0.000 1.216 162 P CA -0.258 62.963 63.100 0.202 0.000 0.771 162 P CB 0.957 32.800 31.700 0.240 0.000 0.864 163 A N 3.050 125.940 122.820 0.116 0.000 2.354 163 A HA 0.337 4.654 4.320 -0.005 0.000 0.269 163 A C 0.599 178.220 177.584 0.061 0.000 1.109 163 A CA -0.463 51.624 52.037 0.083 0.000 0.800 163 A CB -0.152 18.883 19.000 0.058 0.000 1.045 163 A HN 0.639 nan 8.150 nan 0.000 0.489 164 L N 2.073 123.325 121.223 0.048 0.000 2.872 164 L HA 0.127 4.464 4.340 -0.005 0.000 0.245 164 L C 0.538 177.397 176.870 -0.019 0.000 1.211 164 L CA -0.054 54.792 54.840 0.010 0.000 1.013 164 L CB 0.058 42.128 42.059 0.019 0.000 1.326 164 L HN 0.610 nan 8.230 nan 0.000 0.525 165 S N 0.881 116.582 115.700 0.002 0.000 2.549 165 S HA 0.006 4.473 4.470 -0.005 0.000 0.283 165 S C 0.981 175.578 174.600 -0.004 0.000 1.320 165 S CA 0.038 58.240 58.200 0.004 0.000 1.058 165 S CB 0.373 63.581 63.200 0.013 0.000 0.882 165 S HN 0.560 nan 8.310 nan 0.000 0.498 166 N N 1.162 119.868 118.700 0.009 0.000 2.721 166 N HA -0.262 4.475 4.740 -0.005 0.000 0.249 166 N C 0.848 176.338 175.510 -0.034 0.000 1.072 166 N CA 0.779 53.837 53.050 0.014 0.000 0.710 166 N CB -1.133 37.362 38.487 0.013 0.000 0.993 166 N HN 0.690 nan 8.380 nan 0.000 0.547 167 A N -0.844 121.920 122.820 -0.093 0.000 1.908 167 A HA -0.118 4.199 4.320 -0.005 0.000 0.218 167 A C 0.594 177.900 177.584 -0.463 0.000 1.181 167 A CA 1.464 53.322 52.037 -0.299 0.000 0.627 167 A CB -0.398 18.347 19.000 -0.425 0.000 0.818 167 A HN 0.462 nan 8.150 nan 0.000 0.445 168 Y N 1.165 121.471 120.300 0.010 0.000 2.676 168 Y HA 0.227 4.774 4.550 -0.005 0.000 0.338 168 Y C 0.240 176.167 175.900 0.044 0.000 1.057 168 Y CA -1.260 56.854 58.100 0.024 0.000 1.314 168 Y CB 0.006 38.474 38.460 0.013 0.000 1.164 168 Y HN 0.279 nan 8.280 nan 0.000 0.509 169 D N 4.024 124.487 120.400 0.105 0.000 2.793 169 D HA -0.134 4.503 4.640 -0.005 0.000 0.230 169 D C 1.242 177.604 176.300 0.104 0.000 1.139 169 D CA 0.317 54.363 54.000 0.077 0.000 0.838 169 D CB 0.809 41.638 40.800 0.047 0.000 1.149 169 D HN 0.761 nan 8.370 nan 0.000 0.526 170 R N 3.306 123.853 120.500 0.079 0.000 2.096 170 R HA -0.152 4.185 4.340 -0.005 0.000 0.235 170 R C 0.953 177.286 176.300 0.054 0.000 1.127 170 R CA 0.915 57.061 56.100 0.076 0.000 0.968 170 R CB -0.083 30.252 30.300 0.058 0.000 0.861 170 R HN 0.312 nan 8.270 nan 0.000 0.440 171 D N 1.355 121.773 120.400 0.030 0.000 2.117 171 D HA -0.069 4.568 4.640 -0.005 0.000 0.198 171 D C 2.151 178.439 176.300 -0.019 0.000 0.982 171 D CA 1.049 55.052 54.000 0.004 0.000 0.828 171 D CB -0.108 40.687 40.800 -0.009 0.000 0.967 171 D HN 0.244 nan 8.370 nan 0.000 0.464 172 L N 0.300 121.513 121.223 -0.016 0.000 2.093 172 L HA -0.096 4.241 4.340 -0.005 0.000 0.208 172 L C 2.585 179.411 176.870 -0.074 0.000 1.085 172 L CA 0.919 55.702 54.840 -0.095 0.000 0.755 172 L CB -0.205 41.824 42.059 -0.050 0.000 0.904 172 L HN -0.073 nan 8.230 nan 0.000 0.435 173 R N 0.186 120.749 120.500 0.105 0.000 2.073 173 R HA -0.189 4.148 4.340 -0.005 0.000 0.234 173 R C 2.359 178.721 176.300 0.103 0.000 1.134 173 R CA 1.463 57.676 56.100 0.190 0.000 0.952 173 R CB -0.244 30.174 30.300 0.198 0.000 0.850 173 R HN 0.222 nan 8.270 nan 0.000 0.433 174 K N 0.712 121.145 120.400 0.055 0.000 2.032 174 K HA -0.205 4.112 4.320 -0.005 0.000 0.209 174 K C 2.034 178.638 176.600 0.005 0.000 1.048 174 K CA 1.439 57.746 56.287 0.033 0.000 0.927 174 K CB -0.200 32.310 32.500 0.018 0.000 0.712 174 K HN 0.023 nan 8.250 nan 0.000 0.441 175 L N 1.202 122.397 121.223 -0.047 0.000 1.989 175 L HA -0.150 4.187 4.340 -0.005 0.000 0.211 175 L C 2.282 179.101 176.870 -0.085 0.000 1.071 175 L CA 2.317 57.104 54.840 -0.089 0.000 0.749 175 L CB -1.057 40.906 42.059 -0.160 0.000 0.890 175 L HN 0.276 nan 8.230 nan 0.000 0.431 176 A N -1.186 121.535 122.820 -0.165 0.000 1.917 176 A HA -0.186 4.131 4.320 -0.005 0.000 0.219 176 A C 2.285 180.078 177.584 0.347 0.000 1.182 176 A CA 2.254 54.252 52.037 -0.064 0.000 0.633 176 A CB -1.183 17.648 19.000 -0.281 0.000 0.819 176 A HN 0.361 nan 8.150 nan 0.000 0.448 177 V N -0.208 119.837 119.914 0.219 0.000 2.307 177 V HA -0.310 3.807 4.120 -0.005 0.000 0.245 177 V C 2.634 178.749 176.094 0.035 0.000 1.045 177 V CA 2.221 64.615 62.300 0.156 0.000 1.024 177 V CB -0.953 30.934 31.823 0.107 0.000 0.651 177 V HN 0.661 nan 8.190 nan 0.000 0.449 178 Q N -0.430 119.383 119.800 0.022 0.000 2.061 178 Q HA -0.187 4.150 4.340 -0.005 0.000 0.204 178 Q C 2.335 178.314 176.000 -0.035 0.000 0.984 178 Q CA 1.940 57.732 55.803 -0.018 0.000 0.846 178 Q CB -0.404 28.325 28.738 -0.014 0.000 0.902 178 Q HN 0.534 nan 8.270 nan 0.000 0.421 179 V N 0.921 120.850 119.914 0.025 0.000 2.358 179 V HA -0.272 3.845 4.120 -0.005 0.000 0.246 179 V C 2.251 178.269 176.094 -0.127 0.000 1.047 179 V CA 1.718 64.047 62.300 0.050 0.000 1.035 179 V CB -0.985 30.949 31.823 0.185 0.000 0.658 179 V HN 0.411 nan 8.190 nan 0.000 0.452 180 A N -0.236 122.406 122.820 -0.297 0.000 1.858 180 A HA -0.209 4.108 4.320 -0.005 0.000 0.216 180 A C 2.195 179.250 177.584 -0.881 0.000 1.190 180 A CA 1.700 52.982 52.037 -1.258 0.000 0.617 180 A CB -0.483 17.852 19.000 -1.110 0.000 0.827 180 A HN 0.519 nan 8.150 nan 0.000 0.443 181 E N 0.210 120.162 120.200 -0.412 0.000 2.070 181 E HA -0.239 4.108 4.350 -0.005 0.000 0.197 181 E C 1.874 178.356 176.600 -0.195 0.000 1.004 181 E CA 1.744 57.994 56.400 -0.250 0.000 0.805 181 E CB -0.515 29.104 29.700 -0.135 0.000 0.744 181 E HN 0.799 nan 8.360 nan 0.000 0.451 182 E N 0.270 120.378 120.200 -0.154 0.000 2.150 182 E HA -0.115 4.232 4.350 -0.005 0.000 0.193 182 E C 0.964 177.531 176.600 -0.056 0.000 0.985 182 E CA 0.766 57.120 56.400 -0.077 0.000 0.814 182 E CB -0.128 29.549 29.700 -0.040 0.000 0.752 182 E HN 0.209 nan 8.360 nan 0.000 0.466 183 N N -0.752 117.890 118.700 -0.096 0.000 2.251 183 N HA 0.140 4.877 4.740 -0.005 0.000 0.217 183 N C 0.152 175.730 175.510 0.114 0.000 1.124 183 N CA 0.465 53.547 53.050 0.053 0.000 0.843 183 N CB 1.547 40.169 38.487 0.226 0.000 1.024 183 N HN 0.165 nan 8.380 nan 0.000 0.501 184 G N 0.931 109.710 108.800 -0.035 0.000 2.160 184 G HA2 -0.277 3.680 3.960 -0.005 0.000 0.244 184 G HA3 -0.277 3.680 3.960 -0.005 0.000 0.244 184 G C 0.139 175.105 174.900 0.109 0.000 1.022 184 G CA 0.491 45.609 45.100 0.029 0.000 0.741 184 G HN 0.516 nan 8.290 nan 0.000 0.508 185 F N -2.246 117.656 119.950 -0.079 0.000 2.811 185 F HA 0.562 5.086 4.527 -0.005 0.000 0.342 185 F C 1.351 177.069 175.800 -0.136 0.000 1.203 185 F CA -0.150 57.790 58.000 -0.099 0.000 1.173 185 F CB -0.160 38.786 39.000 -0.091 0.000 1.094 185 F HN 0.087 nan 8.300 nan 0.000 0.510 186 G N 1.443 110.055 108.800 -0.314 0.000 2.475 186 G HA2 -0.298 3.659 3.960 -0.005 0.000 0.220 186 G HA3 -0.298 3.659 3.960 -0.005 0.000 0.220 186 G C 1.298 176.105 174.900 -0.156 0.000 1.125 186 G CA 1.151 46.096 45.100 -0.257 0.000 0.755 186 G HN 0.409 nan 8.290 nan 0.000 0.565 187 N N 0.522 119.166 118.700 -0.094 0.000 2.453 187 N HA -0.024 4.713 4.740 -0.005 0.000 0.183 187 N C 1.899 177.351 175.510 -0.096 0.000 1.041 187 N CA 0.569 53.567 53.050 -0.086 0.000 0.900 187 N CB -0.111 38.355 38.487 -0.035 0.000 0.961 187 N HN 0.358 nan 8.380 nan 0.000 0.443 188 L N 0.248 121.451 121.223 -0.033 0.000 2.567 188 L HA 0.174 4.511 4.340 -0.005 0.000 0.225 188 L C 0.159 177.052 176.870 0.039 0.000 1.119 188 L CA 0.099 54.941 54.840 0.003 0.000 0.871 188 L CB 0.325 42.389 42.059 0.008 0.000 1.036 188 L HN -0.163 nan 8.230 nan 0.000 0.459 189 V N 0.496 120.365 119.914 -0.075 0.000 2.398 189 V HA 0.351 4.468 4.120 -0.005 0.000 0.286 189 V C -0.240 175.767 176.094 -0.145 0.000 1.026 189 V CA -0.570 61.758 62.300 0.048 0.000 0.868 189 V CB 1.262 33.094 31.823 0.015 0.000 0.982 189 V HN 0.167 nan 8.190 nan 0.000 0.443 190 H N 3.335 122.517 119.070 0.187 0.000 2.855 190 H HA 0.592 5.146 4.556 -0.005 0.000 0.363 190 H C -1.078 174.350 175.328 0.166 0.000 1.185 190 H CA -0.862 55.270 56.048 0.141 0.000 1.174 190 H CB 2.545 32.372 29.762 0.108 0.000 1.857 190 H HN 0.553 nan 8.280 nan 0.000 0.565 191 Q N 0.276 120.226 119.800 0.250 0.000 2.345 191 Q HA 0.615 4.952 4.340 -0.005 0.000 0.268 191 Q C -0.424 175.656 176.000 0.134 0.000 1.054 191 Q CA -1.049 54.859 55.803 0.176 0.000 0.835 191 Q CB 3.134 31.955 28.738 0.137 0.000 1.339 191 Q HN 0.866 nan 8.270 nan 0.000 0.447 192 G N -0.046 108.804 108.800 0.084 0.000 2.608 192 G HA2 0.451 4.408 3.960 -0.005 0.000 0.291 192 G HA3 0.451 4.408 3.960 -0.005 0.000 0.291 192 G C -1.560 173.357 174.900 0.029 0.000 1.425 192 G CA -0.532 44.605 45.100 0.062 0.000 0.787 192 G HN 0.350 nan 8.290 nan 0.000 0.484 193 V N 0.836 120.776 119.914 0.043 0.000 2.432 193 V HA 0.381 4.497 4.120 -0.005 0.000 0.275 193 V C -0.667 175.491 176.094 0.106 0.000 1.043 193 V CA -0.504 61.831 62.300 0.059 0.000 0.925 193 V CB 0.921 32.780 31.823 0.060 0.000 0.985 193 V HN 0.644 nan 8.190 nan 0.000 0.466 194 Y N 5.204 125.498 120.300 -0.010 0.000 2.328 194 Y HA 0.634 5.182 4.550 -0.004 0.000 0.337 194 Y C -0.256 175.693 175.900 0.081 0.000 1.008 194 Y CA -0.497 57.614 58.100 0.019 0.000 1.129 194 Y CB 1.707 40.154 38.460 -0.022 0.000 1.185 194 Y HN 0.453 nan 8.280 nan 0.000 0.476 195 V N 8.703 128.486 119.914 -0.219 0.000 2.513 195 V HA 0.433 4.550 4.120 -0.005 0.000 0.299 195 V C -0.658 175.257 176.094 -0.298 0.000 1.035 195 V CA -0.963 61.282 62.300 -0.092 0.000 0.889 195 V CB 1.525 33.323 31.823 -0.042 0.000 0.988 195 V HN 0.957 nan 8.190 nan 0.000 0.440 196 M N 6.256 125.869 119.600 0.022 0.000 2.108 196 M HA 0.437 4.914 4.480 -0.005 0.000 0.354 196 M C -0.446 175.893 176.300 0.065 0.000 1.229 196 M CA -0.284 55.070 55.300 0.090 0.000 1.081 196 M CB 0.607 33.387 32.600 0.300 0.000 1.606 196 M HN 0.838 nan 8.290 nan 0.000 0.467 197 N N 3.671 122.381 118.700 0.017 0.000 2.426 197 N HA 0.333 5.070 4.740 -0.005 0.000 0.275 197 N C 0.921 176.477 175.510 0.076 0.000 1.019 197 N CA 0.129 53.196 53.050 0.029 0.000 0.941 197 N CB 1.571 40.050 38.487 -0.014 0.000 1.123 197 N HN 0.798 nan 8.380 nan 0.000 0.486 198 G N 2.439 111.291 108.800 0.086 0.000 2.469 198 G HA2 0.106 4.063 3.960 -0.005 0.000 0.220 198 G HA3 0.106 4.063 3.960 -0.005 0.000 0.220 198 G C 0.817 175.797 174.900 0.133 0.000 1.136 198 G CA 0.708 45.880 45.100 0.120 0.000 0.759 198 G HN 1.178 nan 8.290 nan 0.000 0.562 199 G N -0.393 108.427 108.800 0.033 0.000 2.741 199 G HA2 -0.055 3.902 3.960 -0.005 0.000 0.222 199 G HA3 -0.055 3.902 3.960 -0.005 0.000 0.222 199 G C -1.306 173.561 174.900 -0.054 0.000 1.364 199 G CA 0.097 45.151 45.100 -0.076 0.000 0.866 199 G HN 0.390 nan 8.290 nan 0.000 0.555 200 P HA 0.296 nan 4.420 nan 0.000 0.261 200 P C 0.610 177.635 177.300 -0.457 0.000 1.268 200 P CA -0.008 62.794 63.100 -0.498 0.000 0.833 200 P CB 0.117 31.483 31.700 -0.556 0.000 1.231 201 C N 0.937 120.077 119.300 -0.267 0.000 2.642 201 C HA 0.102 4.559 4.460 -0.005 0.000 0.420 201 C C 1.054 175.899 174.990 -0.242 0.000 1.349 201 C CA -0.245 58.647 59.018 -0.211 0.000 1.821 201 C CB -1.644 26.043 27.740 -0.090 0.000 2.637 201 C HN 0.250 nan 8.230 nan 0.000 0.605 202 Y N 1.229 121.473 120.300 -0.094 0.000 2.607 202 Y HA 0.085 4.633 4.550 -0.004 0.000 0.348 202 Y C 1.078 176.945 175.900 -0.056 0.000 1.261 202 Y CA 0.246 58.302 58.100 -0.073 0.000 1.480 202 Y CB 0.442 38.867 38.460 -0.058 0.000 1.358 202 Y HN 0.598 nan 8.280 nan 0.000 0.630 203 E N 0.527 120.812 120.200 0.140 0.000 2.360 203 E HA 0.119 4.466 4.350 -0.005 0.000 0.269 203 E C 0.026 176.653 176.600 0.045 0.000 1.022 203 E CA -0.363 56.071 56.400 0.057 0.000 0.887 203 E CB 0.304 30.022 29.700 0.031 0.000 0.990 203 E HN 0.508 nan 8.360 nan 0.000 0.426 204 T N 0.278 114.846 114.554 0.024 0.000 2.795 204 T HA 0.067 4.414 4.350 -0.005 0.000 0.314 204 T C -1.709 172.993 174.700 0.004 0.000 1.069 204 T CA -1.358 60.750 62.100 0.013 0.000 1.071 204 T CB 0.584 69.456 68.868 0.006 0.000 0.988 204 T HN 0.158 nan 8.240 nan 0.000 0.543 205 P HA -0.047 nan 4.420 nan 0.000 0.216 205 P C 1.642 178.938 177.300 -0.006 0.000 1.150 205 P CA 1.547 64.642 63.100 -0.008 0.000 0.837 205 P CB -0.319 31.374 31.700 -0.011 0.000 0.786 206 A N -0.148 122.669 122.820 -0.004 0.000 1.898 206 A HA -0.219 4.098 4.320 -0.005 0.000 0.216 206 A C 2.146 179.729 177.584 -0.003 0.000 1.181 206 A CA 1.610 53.645 52.037 -0.003 0.000 0.620 206 A CB -1.162 17.837 19.000 -0.002 0.000 0.819 206 A HN 0.169 nan 8.150 nan 0.000 0.442 207 E N -0.780 119.419 120.200 -0.001 0.000 2.051 207 E HA -0.181 4.165 4.350 -0.005 0.000 0.192 207 E C 2.083 178.680 176.600 -0.004 0.000 0.991 207 E CA 1.350 57.749 56.400 -0.001 0.000 0.799 207 E CB -0.377 29.323 29.700 0.001 0.000 0.748 207 E HN 0.676 nan 8.360 nan 0.000 0.449 208 C N 0.483 119.779 119.300 -0.006 0.000 2.432 208 C HA -0.129 4.328 4.460 -0.005 0.000 0.277 208 C C 2.868 177.851 174.990 -0.011 0.000 1.249 208 C CA 1.244 60.255 59.018 -0.011 0.000 1.725 208 C CB -1.004 26.728 27.740 -0.013 0.000 2.028 208 C HN 0.523 nan 8.230 nan 0.000 0.477 209 T N 1.066 115.615 114.554 -0.009 0.000 2.684 209 T HA -0.276 4.071 4.350 -0.005 0.000 0.267 209 T C 1.803 176.500 174.700 -0.004 0.000 1.036 209 T CA 1.929 64.025 62.100 -0.007 0.000 1.148 209 T CB -0.411 68.454 68.868 -0.006 0.000 0.863 209 T HN 0.646 nan 8.240 nan 0.000 0.436 210 M N 0.684 120.282 119.600 -0.003 0.000 2.080 210 M HA -0.078 4.399 4.480 -0.005 0.000 0.260 210 M C 2.051 178.351 176.300 0.001 0.000 1.068 210 M CA 1.744 57.044 55.300 0.000 0.000 1.109 210 M CB -0.370 32.230 32.600 0.001 0.000 1.342 210 M HN 0.209 nan 8.290 nan 0.000 0.405 211 L N 0.247 121.468 121.223 -0.003 0.000 2.046 211 L HA -0.225 4.112 4.340 -0.005 0.000 0.208 211 L C 2.571 179.438 176.870 -0.004 0.000 1.077 211 L CA 0.777 55.614 54.840 -0.005 0.000 0.747 211 L CB -0.929 41.120 42.059 -0.017 0.000 0.896 211 L HN 0.409 nan 8.230 nan 0.000 0.432 212 L N 0.400 121.618 121.223 -0.008 0.000 1.989 212 L HA -0.219 4.118 4.340 -0.005 0.000 0.211 212 L C 2.212 179.082 176.870 0.001 0.000 1.071 212 L CA 1.877 56.713 54.840 -0.007 0.000 0.749 212 L CB -0.817 41.236 42.059 -0.010 0.000 0.890 212 L HN 0.257 nan 8.230 nan 0.000 0.431 213 N N -0.732 117.969 118.700 0.002 0.000 2.381 213 N HA -0.136 4.601 4.740 -0.005 0.000 0.182 213 N C 1.686 177.202 175.510 0.010 0.000 1.025 213 N CA 1.284 54.337 53.050 0.005 0.000 0.888 213 N CB -0.317 38.172 38.487 0.004 0.000 0.965 213 N HN 0.465 nan 8.380 nan 0.000 0.438 214 M N -0.624 118.982 119.600 0.011 0.000 2.686 214 M HA 0.060 4.537 4.480 -0.005 0.000 0.246 214 M C 0.757 177.070 176.300 0.023 0.000 1.096 214 M CA 0.456 55.767 55.300 0.018 0.000 1.076 214 M CB 0.137 32.750 32.600 0.022 0.000 1.504 214 M HN 0.241 nan 8.290 nan 0.000 0.524 215 G N 0.206 109.017 108.800 0.018 0.000 2.132 215 G HA2 -0.204 3.753 3.960 -0.005 0.000 0.228 215 G HA3 -0.204 3.753 3.960 -0.005 0.000 0.228 215 G C -0.172 174.742 174.900 0.024 0.000 1.000 215 G CA -0.424 44.689 45.100 0.022 0.000 0.693 215 G HN 0.473 nan 8.290 nan 0.000 0.515 216 C N 0.611 119.920 119.300 0.015 0.000 2.401 216 C HA 0.596 5.053 4.460 -0.005 0.000 0.365 216 C C 1.331 176.319 174.990 -0.002 0.000 1.250 216 C CA -0.329 58.695 59.018 0.009 0.000 2.131 216 C CB 1.193 28.928 27.740 -0.008 0.000 2.445 216 C HN 0.482 nan 8.230 nan 0.000 0.550 217 D N 0.330 120.731 120.400 0.001 0.000 2.394 217 D HA 0.085 4.722 4.640 -0.005 0.000 0.226 217 D C 0.438 176.726 176.300 -0.022 0.000 0.990 217 D CA 1.115 55.111 54.000 -0.007 0.000 0.902 217 D CB 0.554 41.361 40.800 0.011 0.000 1.038 217 D HN 0.539 nan 8.370 nan 0.000 0.499 218 V N -1.228 118.672 119.914 -0.023 0.000 2.962 218 V HA 0.720 4.837 4.120 -0.005 0.000 0.313 218 V C -0.607 175.365 176.094 -0.204 0.000 1.099 218 V CA -0.999 61.271 62.300 -0.050 0.000 0.971 218 V CB 2.601 34.454 31.823 0.049 0.000 1.028 218 V HN -0.166 nan 8.190 nan 0.000 0.430 219 V N 1.979 121.754 119.914 -0.231 0.000 2.656 219 V HA 1.041 5.158 4.120 -0.005 0.000 0.307 219 V C 0.194 176.089 176.094 -0.333 0.000 1.051 219 V CA 0.796 62.875 62.300 -0.369 0.000 0.893 219 V CB 1.456 33.178 31.823 -0.169 0.000 0.999 219 V HN 1.714 nan 8.190 nan 0.000 0.426 220 G N 4.492 112.990 108.800 -0.502 0.000 2.721 220 G HA2 0.500 4.457 3.960 -0.005 0.000 0.296 220 G HA3 0.500 4.457 3.960 -0.005 0.000 0.296 220 G C -0.568 174.387 174.900 0.093 0.000 1.383 220 G CA -0.570 44.504 45.100 -0.043 0.000 0.788 220 G HN 0.696 nan 8.290 nan 0.000 0.500 221 M N 0.833 120.565 119.600 0.219 0.000 2.496 221 M HA 0.292 4.769 4.480 -0.005 0.000 0.330 221 M C 0.557 177.058 176.300 0.335 0.000 1.133 221 M CA -0.224 55.222 55.300 0.244 0.000 0.964 221 M CB 0.713 33.439 32.600 0.210 0.000 1.401 221 M HN 0.530 nan 8.290 nan 0.000 0.520 222 S N -2.049 113.875 115.700 0.375 0.000 2.840 222 S HA 0.721 5.188 4.470 -0.005 0.000 0.307 222 S C 0.497 175.177 174.600 0.133 0.000 1.180 222 S CA 0.243 58.631 58.200 0.314 0.000 0.846 222 S CB 2.176 65.612 63.200 0.393 0.000 1.233 222 S HN 0.248 nan 8.310 nan 0.000 0.548 223 T N 0.582 115.151 114.554 0.024 0.000 13.029 223 T HA -0.216 4.131 4.350 -0.005 0.000 0.417 223 T C 1.267 175.853 174.700 -0.190 0.000 1.457 223 T CA 1.381 63.408 62.100 -0.122 0.000 2.388 223 T CB -1.870 66.820 68.868 -0.295 0.000 2.799 223 T HN 0.683 nan 8.240 nan 0.000 0.661 224 I N 2.426 122.838 120.570 -0.263 0.000 2.151 224 I HA -0.099 4.068 4.170 -0.005 0.000 0.243 224 I C -0.469 175.325 176.117 -0.538 0.000 1.080 224 I CA 1.986 62.975 61.300 -0.519 0.000 1.339 224 I CB -2.738 34.748 38.000 -0.857 0.000 1.039 224 I HN 0.366 nan 8.210 nan 0.000 0.409 225 P HA -0.142 nan 4.420 nan 0.000 0.215 225 P C 1.573 178.772 177.300 -0.168 0.000 1.153 225 P CA 1.448 64.413 63.100 -0.225 0.000 0.853 225 P CB 0.019 31.690 31.700 -0.048 0.000 0.788 226 E N -0.713 119.402 120.200 -0.141 0.000 2.072 226 E HA -0.112 4.235 4.350 -0.005 0.000 0.191 226 E C 2.029 178.558 176.600 -0.118 0.000 0.985 226 E CA 0.939 57.270 56.400 -0.115 0.000 0.801 226 E CB -1.099 28.550 29.700 -0.086 0.000 0.750 226 E HN -0.022 nan 8.360 nan 0.000 0.452 227 V N 0.520 120.348 119.914 -0.143 0.000 2.332 227 V HA -0.255 3.861 4.120 -0.005 0.000 0.248 227 V C 2.218 178.236 176.094 -0.126 0.000 1.055 227 V CA 1.410 63.624 62.300 -0.143 0.000 1.038 227 V CB -0.412 31.321 31.823 -0.150 0.000 0.651 227 V HN 0.156 nan 8.190 nan 0.000 0.450 228 V N -0.194 119.634 119.914 -0.143 0.000 2.295 228 V HA -0.233 3.884 4.120 -0.005 0.000 0.246 228 V C 2.297 178.380 176.094 -0.018 0.000 1.049 228 V CA 1.786 64.047 62.300 -0.064 0.000 1.024 228 V CB -0.478 31.298 31.823 -0.078 0.000 0.648 228 V HN 0.390 nan 8.190 nan 0.000 0.447 229 I N 0.507 121.042 120.570 -0.057 0.000 2.226 229 I HA -0.193 3.974 4.170 -0.005 0.000 0.245 229 I C 2.691 178.812 176.117 0.006 0.000 1.100 229 I CA 1.852 63.130 61.300 -0.038 0.000 1.374 229 I CB -1.734 36.199 38.000 -0.111 0.000 1.057 229 I HN 0.302 nan 8.210 nan 0.000 0.413 230 A N 0.969 123.768 122.820 -0.034 0.000 1.858 230 A HA -0.201 4.116 4.320 -0.005 0.000 0.216 230 A C 2.393 179.973 177.584 -0.006 0.000 1.190 230 A CA 1.376 53.396 52.037 -0.028 0.000 0.617 230 A CB -0.436 18.533 19.000 -0.052 0.000 0.827 230 A HN 0.212 nan 8.150 nan 0.000 0.443 231 R N -0.732 119.760 120.500 -0.014 0.000 2.081 231 R HA -0.127 4.210 4.340 -0.005 0.000 0.235 231 R C 2.143 178.471 176.300 0.046 0.000 1.131 231 R CA 1.557 57.653 56.100 -0.007 0.000 0.960 231 R CB -1.350 28.932 30.300 -0.030 0.000 0.856 231 R HN 0.865 nan 8.270 nan 0.000 0.436 232 H N 0.394 119.455 119.070 -0.014 0.000 2.387 232 H HA -0.124 4.429 4.556 -0.005 0.000 0.299 232 H C 1.169 176.518 175.328 0.034 0.000 1.099 232 H CA 1.886 57.941 56.048 0.011 0.000 1.315 232 H CB 0.246 30.011 29.762 0.004 0.000 1.380 232 H HN 0.339 nan 8.280 nan 0.000 0.513 233 C N -0.591 118.713 119.300 0.007 0.000 2.614 233 C HA 0.577 5.034 4.460 -0.005 0.000 0.299 233 C C 1.617 176.607 174.990 -0.000 0.000 1.293 233 C CA 0.191 59.209 59.018 -0.000 0.000 1.713 233 C CB -0.682 27.142 27.740 0.140 0.000 1.890 233 C HN 0.730 nan 8.230 nan 0.000 0.602 234 G N 1.419 110.208 108.800 -0.018 0.000 2.143 234 G HA2 -0.234 3.723 3.960 -0.005 0.000 0.248 234 G HA3 -0.234 3.723 3.960 -0.005 0.000 0.248 234 G C -0.153 174.742 174.900 -0.007 0.000 0.991 234 G CA 0.282 45.373 45.100 -0.016 0.000 0.689 234 G HN 0.731 nan 8.290 nan 0.000 0.522 235 I N 1.084 121.652 120.570 -0.004 0.000 2.441 235 I HA 0.153 4.320 4.170 -0.005 0.000 0.287 235 I C 1.085 177.190 176.117 -0.020 0.000 1.049 235 I CA -0.265 61.032 61.300 -0.005 0.000 1.381 235 I CB 0.829 38.827 38.000 -0.003 0.000 1.409 235 I HN 0.182 nan 8.210 nan 0.000 0.523 236 Q N 4.600 124.391 119.800 -0.015 0.000 2.352 236 Q HA 0.350 4.687 4.340 -0.005 0.000 0.260 236 Q C -0.905 175.087 176.000 -0.013 0.000 0.976 236 Q CA -0.257 55.535 55.803 -0.019 0.000 0.881 236 Q CB 1.896 30.627 28.738 -0.012 0.000 1.235 236 Q HN 0.414 nan 8.270 nan 0.000 0.419 237 V N 3.585 123.486 119.914 -0.020 0.000 2.540 237 V HA 0.455 4.572 4.120 -0.005 0.000 0.302 237 V C -0.987 175.176 176.094 0.115 0.000 1.035 237 V CA -0.705 61.592 62.300 -0.004 0.000 0.873 237 V CB 1.292 33.036 31.823 -0.131 0.000 0.992 237 V HN 0.638 nan 8.190 nan 0.000 0.428 238 F N 4.191 124.120 119.950 -0.035 0.000 2.493 238 F HA 0.850 5.374 4.527 -0.005 0.000 0.329 238 F C -0.086 175.713 175.800 -0.002 0.000 1.126 238 F CA -0.349 57.626 58.000 -0.042 0.000 0.937 238 F CB 1.438 40.316 39.000 -0.204 0.000 1.146 238 F HN 0.601 nan 8.300 nan 0.000 0.442 239 A N 5.282 127.666 122.820 -0.726 0.000 2.449 239 A HA 0.829 5.146 4.320 -0.005 0.000 0.302 239 A C -2.010 175.158 177.584 -0.692 0.000 1.048 239 A CA -0.674 51.045 52.037 -0.530 0.000 0.708 239 A CB 1.712 20.641 19.000 -0.119 0.000 1.274 239 A HN 0.653 nan 8.150 nan 0.000 0.410 240 V N 0.953 120.632 119.914 -0.392 0.000 2.760 240 V HA 0.589 4.706 4.120 -0.005 0.000 0.309 240 V C 0.073 176.201 176.094 0.057 0.000 1.077 240 V CA -0.625 61.596 62.300 -0.132 0.000 0.910 240 V CB 2.166 34.012 31.823 0.039 0.000 1.008 240 V HN 0.861 nan 8.190 nan 0.000 0.424 241 S N 3.889 119.683 115.700 0.156 0.000 2.462 241 S HA 0.579 5.046 4.470 -0.005 0.000 0.294 241 S C -0.428 174.365 174.600 0.322 0.000 1.144 241 S CA -0.419 57.916 58.200 0.225 0.000 1.088 241 S CB 1.113 64.471 63.200 0.263 0.000 1.009 241 S HN 0.618 nan 8.310 nan 0.000 0.484 242 L N 4.538 125.944 121.223 0.305 0.000 2.281 242 L HA 0.365 4.702 4.340 -0.005 0.000 0.285 242 L C -0.656 176.311 176.870 0.161 0.000 1.074 242 L CA -0.561 54.456 54.840 0.295 0.000 0.817 242 L CB 0.842 43.062 42.059 0.269 0.000 1.168 242 L HN 0.378 nan 8.230 nan 0.000 0.434 243 V N 4.574 124.542 119.914 0.091 0.000 2.381 243 V HA -0.002 4.115 4.120 -0.005 0.000 0.257 243 V C 1.383 177.484 176.094 0.012 0.000 1.057 243 V CA 0.411 62.733 62.300 0.038 0.000 1.013 243 V CB 0.476 32.292 31.823 -0.012 0.000 1.069 243 V HN 0.962 nan 8.190 nan 0.000 0.484 244 T N 0.993 115.566 114.554 0.032 0.000 3.060 244 T HA 0.160 4.507 4.350 -0.005 0.000 0.249 244 T C 0.436 175.126 174.700 -0.017 0.000 1.079 244 T CA 0.249 62.358 62.100 0.016 0.000 1.013 244 T CB -0.300 68.598 68.868 0.050 0.000 0.975 244 T HN 0.781 nan 8.240 nan 0.000 0.518 245 N N -0.261 118.423 118.700 -0.026 0.000 2.745 245 N HA 0.425 5.162 4.740 -0.005 0.000 0.256 245 N C -1.690 173.787 175.510 -0.056 0.000 1.268 245 N CA -1.119 51.894 53.050 -0.062 0.000 0.887 245 N CB 0.814 39.234 38.487 -0.111 0.000 1.575 245 N HN -0.136 nan 8.380 nan 0.000 0.496 246 I N 1.426 121.957 120.570 -0.065 0.000 2.342 246 I HA 0.265 4.432 4.170 -0.005 0.000 0.291 246 I C 0.256 176.335 176.117 -0.063 0.000 1.010 246 I CA -0.434 60.832 61.300 -0.058 0.000 1.308 246 I CB 0.880 38.847 38.000 -0.054 0.000 1.400 246 I HN 0.626 nan 8.210 nan 0.000 0.488 247 S N 5.284 120.953 115.700 -0.052 0.000 2.537 247 S HA 0.201 4.668 4.470 -0.005 0.000 0.286 247 S C 0.269 174.841 174.600 -0.047 0.000 1.299 247 S CA -0.586 57.584 58.200 -0.049 0.000 1.067 247 S CB 0.809 63.988 63.200 -0.035 0.000 0.864 247 S HN 0.351 nan 8.310 nan 0.000 0.494 248 V N 5.391 125.275 119.914 -0.050 0.000 2.455 248 V HA 0.125 4.242 4.120 -0.005 0.000 0.273 248 V C 0.986 177.063 176.094 -0.029 0.000 1.045 248 V CA 0.017 62.292 62.300 -0.041 0.000 0.976 248 V CB 0.456 32.251 31.823 -0.046 0.000 0.993 248 V HN 0.842 nan 8.190 nan 0.000 0.475 249 L N 2.008 123.217 121.223 -0.025 0.000 2.556 249 L HA 0.332 4.669 4.340 -0.005 0.000 0.226 249 L C 0.531 177.391 176.870 -0.015 0.000 1.089 249 L CA 0.307 55.136 54.840 -0.018 0.000 0.864 249 L CB 0.239 42.287 42.059 -0.017 0.000 1.067 249 L HN 0.598 nan 8.230 nan 0.000 0.477 250 D N 0.139 120.528 120.400 -0.017 0.000 2.303 250 D HA 0.099 4.736 4.640 -0.005 0.000 0.236 250 D C 0.642 176.933 176.300 -0.015 0.000 1.068 250 D CA -0.105 53.886 54.000 -0.015 0.000 0.830 250 D CB 2.711 43.502 40.800 -0.015 0.000 1.109 250 D HN -0.234 nan 8.370 nan 0.000 0.496 251 V N 3.775 123.682 119.914 -0.012 0.000 2.626 251 V HA -0.071 4.046 4.120 -0.005 0.000 0.252 251 V C 0.460 176.547 176.094 -0.012 0.000 1.067 251 V CA 1.256 63.550 62.300 -0.011 0.000 1.081 251 V CB -0.133 31.685 31.823 -0.008 0.000 0.686 251 V HN 0.473 nan 8.190 nan 0.000 0.468 252 E N 1.827 122.020 120.200 -0.012 0.000 1.893 252 E HA 0.429 4.776 4.350 -0.005 0.000 0.269 252 E C -0.283 176.308 176.600 -0.014 0.000 1.129 252 E CA 0.289 56.682 56.400 -0.012 0.000 0.904 252 E CB 0.652 30.346 29.700 -0.010 0.000 1.077 252 E HN 0.398 nan 8.360 nan 0.000 0.407 253 S N 0.749 116.439 115.700 -0.016 0.000 2.604 253 S HA 0.263 4.730 4.470 -0.005 0.000 0.296 253 S C 0.363 174.950 174.600 -0.022 0.000 1.097 253 S CA 0.134 58.322 58.200 -0.020 0.000 0.883 253 S CB 0.507 63.694 63.200 -0.023 0.000 1.081 253 S HN 0.348 nan 8.310 nan 0.000 0.448 254 D N 2.379 122.765 120.400 -0.023 0.000 2.123 254 D HA 0.318 4.955 4.640 -0.005 0.000 0.200 254 D C 1.531 177.811 176.300 -0.033 0.000 0.976 254 D CA 1.583 55.568 54.000 -0.025 0.000 0.831 254 D CB -0.950 39.837 40.800 -0.023 0.000 0.974 254 D HN 1.547 nan 8.370 nan 0.000 0.469 255 L N 1.234 122.434 121.223 -0.038 0.000 2.562 255 L HA 0.552 4.889 4.340 -0.005 0.000 0.271 255 L C 0.588 177.418 176.870 -0.065 0.000 1.167 255 L CA 0.102 54.911 54.840 -0.051 0.000 0.917 255 L CB -1.027 41.001 42.059 -0.052 0.000 1.187 255 L HN 0.660 nan 8.230 nan 0.000 0.482 256 K N 3.778 124.132 120.400 -0.077 0.000 2.270 256 K HA 0.861 5.178 4.320 -0.005 0.000 0.255 256 K C -2.822 173.676 176.600 -0.169 0.000 0.936 256 K CA -1.747 54.480 56.287 -0.100 0.000 0.809 256 K CB 1.312 33.772 32.500 -0.066 0.000 1.131 256 K HN 0.471 nan 8.250 nan 0.000 0.427 257 P HA 0.017 nan 4.420 nan 0.000 0.267 257 P C -1.329 175.683 177.300 -0.481 0.000 1.200 257 P CA -0.218 62.542 63.100 -0.566 0.000 0.772 257 P CB 0.370 31.419 31.700 -1.085 0.000 0.855 258 N N 0.500 118.978 118.700 -0.370 0.000 2.431 258 N HA 0.029 4.766 4.740 -0.005 0.000 0.275 258 N C 0.223 175.782 175.510 0.082 0.000 1.091 258 N CA -0.497 52.516 53.050 -0.063 0.000 0.922 258 N CB 0.923 39.394 38.487 -0.028 0.000 1.666 258 N HN 0.310 nan 8.380 nan 0.000 0.484 259 H N 1.426 120.579 119.070 0.138 0.000 2.421 259 H HA -0.019 4.534 4.556 -0.006 0.000 0.298 259 H C 1.063 176.425 175.328 0.057 0.000 1.087 259 H CA 1.987 58.119 56.048 0.140 0.000 1.330 259 H CB 0.497 30.319 29.762 0.099 0.000 1.388 259 H HN 0.586 nan 8.280 nan 0.000 0.526 260 E N 0.644 120.819 120.200 -0.041 0.000 2.072 260 E HA -0.139 4.208 4.350 -0.005 0.000 0.191 260 E C 2.067 178.599 176.600 -0.112 0.000 0.985 260 E CA 0.965 57.296 56.400 -0.116 0.000 0.801 260 E CB -0.138 29.537 29.700 -0.042 0.000 0.750 260 E HN 0.706 nan 8.360 nan 0.000 0.452 261 E N 0.848 121.004 120.200 -0.073 0.000 2.077 261 E HA -0.114 4.233 4.350 -0.005 0.000 0.193 261 E C 2.321 178.879 176.600 -0.070 0.000 0.989 261 E CA 0.914 57.273 56.400 -0.069 0.000 0.800 261 E CB -0.015 29.645 29.700 -0.068 0.000 0.746 261 E HN 0.019 nan 8.360 nan 0.000 0.452 262 V N 1.696 121.573 119.914 -0.062 0.000 2.287 262 V HA -0.274 3.843 4.120 -0.005 0.000 0.248 262 V C 2.368 178.415 176.094 -0.078 0.000 1.053 262 V CA 1.556 63.840 62.300 -0.026 0.000 1.027 262 V CB -0.440 31.443 31.823 0.099 0.000 0.646 262 V HN 0.275 nan 8.190 nan 0.000 0.447 263 L N -0.217 120.882 121.223 -0.205 0.000 2.131 263 L HA -0.157 4.180 4.340 -0.005 0.000 0.210 263 L C 2.585 179.398 176.870 -0.094 0.000 1.092 263 L CA 1.385 56.114 54.840 -0.185 0.000 0.759 263 L CB -0.617 41.269 42.059 -0.289 0.000 0.903 263 L HN 0.382 nan 8.230 nan 0.000 0.435 264 A N -0.897 121.872 122.820 -0.085 0.000 1.930 264 A HA -0.127 4.190 4.320 -0.005 0.000 0.215 264 A C 2.336 179.897 177.584 -0.039 0.000 1.176 264 A CA 1.836 53.839 52.037 -0.057 0.000 0.632 264 A CB -0.640 18.327 19.000 -0.055 0.000 0.819 264 A HN 0.315 nan 8.150 nan 0.000 0.445 265 T N -0.123 114.409 114.554 -0.036 0.000 2.777 265 T HA -0.029 4.318 4.350 -0.005 0.000 0.266 265 T C 1.993 176.691 174.700 -0.002 0.000 1.040 265 T CA 1.407 63.492 62.100 -0.024 0.000 1.141 265 T CB -0.602 68.251 68.868 -0.024 0.000 0.868 265 T HN 0.561 nan 8.240 nan 0.000 0.444 266 G N 1.282 110.088 108.800 0.010 0.000 2.446 266 G HA2 -0.128 3.829 3.960 -0.005 0.000 0.217 266 G HA3 -0.128 3.829 3.960 -0.005 0.000 0.217 266 G C 1.844 176.755 174.900 0.019 0.000 1.168 266 G CA 0.999 46.119 45.100 0.033 0.000 0.771 266 G HN 0.579 nan 8.290 nan 0.000 0.551 267 A N -0.406 122.411 122.820 -0.005 0.000 1.940 267 A HA -0.109 4.208 4.320 -0.005 0.000 0.219 267 A C 2.297 179.878 177.584 -0.004 0.000 1.176 267 A CA 2.067 54.099 52.037 -0.009 0.000 0.631 267 A CB -0.369 18.617 19.000 -0.022 0.000 0.814 267 A HN 0.383 nan 8.150 nan 0.000 0.446 268 Q N -1.148 118.647 119.800 -0.007 0.000 2.245 268 Q HA -0.020 4.317 4.340 -0.005 0.000 0.201 268 Q C 1.523 177.523 176.000 -0.001 0.000 0.955 268 Q CA 0.724 56.521 55.803 -0.011 0.000 0.870 268 Q CB 0.020 28.743 28.738 -0.024 0.000 0.945 268 Q HN 0.451 nan 8.270 nan 0.000 0.461 269 R N -0.985 119.531 120.500 0.026 0.000 2.334 269 R HA 0.259 4.596 4.340 -0.005 0.000 0.212 269 R C 1.658 178.038 176.300 0.133 0.000 0.897 269 R CA 0.607 56.757 56.100 0.083 0.000 1.056 269 R CB 0.061 30.419 30.300 0.097 0.000 1.046 269 R HN 0.151 nan 8.270 nan 0.000 0.513 270 A N 1.029 123.889 122.820 0.067 0.000 1.940 270 A HA -0.189 4.128 4.320 -0.005 0.000 0.219 270 A C 2.046 179.642 177.584 0.019 0.000 1.176 270 A CA 1.479 53.537 52.037 0.034 0.000 0.631 270 A CB -0.238 18.766 19.000 0.007 0.000 0.814 270 A HN 0.307 nan 8.150 nan 0.000 0.446 271 E N -0.930 119.280 120.200 0.017 0.000 2.047 271 E HA -0.170 4.177 4.350 -0.005 0.000 0.191 271 E C 1.932 178.535 176.600 0.005 0.000 0.987 271 E CA 1.118 57.523 56.400 0.007 0.000 0.799 271 E CB -0.181 29.518 29.700 -0.001 0.000 0.752 271 E HN 0.432 nan 8.360 nan 0.000 0.449 272 L N 0.855 122.075 121.223 -0.005 0.000 2.012 272 L HA -0.194 4.143 4.340 -0.005 0.000 0.210 272 L C 2.369 179.224 176.870 -0.025 0.000 1.073 272 L CA 1.995 56.785 54.840 -0.084 0.000 0.748 272 L CB -0.567 41.440 42.059 -0.087 0.000 0.891 272 L HN 0.263 nan 8.230 nan 0.000 0.431 273 M N -1.442 118.205 119.600 0.079 0.000 2.175 273 M HA -0.225 4.252 4.480 -0.005 0.000 0.264 273 M C 2.282 178.614 176.300 0.053 0.000 1.063 273 M CA 1.823 57.155 55.300 0.053 0.000 1.119 273 M CB -0.245 32.350 32.600 -0.008 0.000 1.377 273 M HN 0.483 nan 8.290 nan 0.000 0.415 274 Q N -0.550 119.252 119.800 0.005 0.000 2.020 274 Q HA -0.213 4.124 4.340 -0.005 0.000 0.202 274 Q C 2.103 178.183 176.000 0.133 0.000 0.982 274 Q CA 2.294 58.108 55.803 0.017 0.000 0.838 274 Q CB -0.341 28.399 28.738 0.004 0.000 0.899 274 Q HN 0.617 nan 8.270 nan 0.000 0.423 275 S N -0.274 115.500 115.700 0.123 0.000 2.365 275 S HA -0.204 4.263 4.470 -0.005 0.000 0.225 275 S C 1.482 176.268 174.600 0.309 0.000 1.039 275 S CA 1.526 59.824 58.200 0.162 0.000 1.033 275 S CB -0.680 62.581 63.200 0.100 0.000 0.887 275 S HN 0.673 nan 8.310 nan 0.000 0.447 276 W N 1.256 122.636 121.300 0.134 0.000 2.317 276 W HA -0.104 4.553 4.660 -0.005 0.000 0.318 276 W C 1.768 178.436 176.519 0.248 0.000 1.227 276 W CA 1.251 58.758 57.345 0.271 0.000 1.269 276 W CB -1.316 28.306 29.460 0.269 0.000 1.155 276 W HN 0.376 nan 8.180 nan 0.000 0.484 277 F N 0.957 120.934 119.950 0.044 0.000 2.095 277 F HA -0.197 4.327 4.527 -0.005 0.000 0.298 277 F C 2.443 178.205 175.800 -0.063 0.000 1.104 277 F CA 2.258 60.187 58.000 -0.118 0.000 1.232 277 F CB -1.229 37.732 39.000 -0.065 0.000 0.987 277 F HN -0.031 nan 8.300 nan 0.000 0.475 278 E N -0.095 120.222 120.200 0.196 0.000 2.085 278 E HA -0.243 4.104 4.350 -0.005 0.000 0.194 278 E C 2.071 178.712 176.600 0.070 0.000 0.994 278 E CA 1.504 57.969 56.400 0.108 0.000 0.801 278 E CB -0.206 29.558 29.700 0.108 0.000 0.743 278 E HN 0.413 nan 8.360 nan 0.000 0.453 279 K N 0.215 120.683 120.400 0.112 0.000 2.155 279 K HA -0.030 4.287 4.320 -0.005 0.000 0.203 279 K C 2.089 178.697 176.600 0.014 0.000 1.052 279 K CA 0.635 56.979 56.287 0.095 0.000 0.948 279 K CB 0.063 32.675 32.500 0.186 0.000 0.728 279 K HN 0.120 nan 8.250 nan 0.000 0.448 280 I N 1.019 121.543 120.570 -0.077 0.000 2.202 280 I HA -0.270 3.897 4.170 -0.005 0.000 0.242 280 I C 2.187 178.178 176.117 -0.209 0.000 1.091 280 I CA 1.260 62.411 61.300 -0.248 0.000 1.368 280 I CB -0.218 37.423 38.000 -0.598 0.000 1.058 280 I HN 0.081 nan 8.210 nan 0.000 0.410 281 I N 0.575 121.043 120.570 -0.170 0.000 2.208 281 I HA -0.327 3.840 4.170 -0.005 0.000 0.245 281 I C 2.589 178.665 176.117 -0.069 0.000 1.097 281 I CA 1.504 62.736 61.300 -0.114 0.000 1.363 281 I CB -0.400 37.566 38.000 -0.057 0.000 1.051 281 I HN 0.306 nan 8.210 nan 0.000 0.413 282 E N 1.145 121.320 120.200 -0.040 0.000 2.118 282 E HA -0.233 4.114 4.350 -0.005 0.000 0.195 282 E C 1.660 178.241 176.600 -0.031 0.000 0.992 282 E CA 1.197 57.585 56.400 -0.020 0.000 0.804 282 E CB 0.157 29.859 29.700 0.003 0.000 0.741 282 E HN 0.434 nan 8.360 nan 0.000 0.458 283 K N 0.004 120.374 120.400 -0.051 0.000 2.374 283 K HA 0.174 4.491 4.320 -0.005 0.000 0.196 283 K C 0.127 176.685 176.600 -0.070 0.000 1.023 283 K CA -0.265 55.991 56.287 -0.052 0.000 1.103 283 K CB 0.427 32.897 32.500 -0.049 0.000 0.848 283 K HN 0.120 nan 8.250 nan 0.000 0.528 284 L N 3.109 124.280 121.223 -0.087 0.000 2.490 284 L HA 0.069 4.406 4.340 -0.005 0.000 0.274 284 L C -2.082 174.754 176.870 -0.057 0.000 1.201 284 L CA -1.767 53.020 54.840 -0.089 0.000 0.869 284 L CB -0.209 41.791 42.059 -0.099 0.000 1.123 284 L HN -0.143 nan 8.230 nan 0.000 0.484 285 P HA 0.126 nan 4.420 nan 0.000 0.268 285 P C -0.964 176.319 177.300 -0.028 0.000 1.205 285 P CA -0.070 63.010 63.100 -0.034 0.000 0.771 285 P CB 0.589 32.270 31.700 -0.031 0.000 0.858 286 K N 0.000 120.388 120.400 -0.019 0.000 2.780 286 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 286 K CA 0.000 56.279 56.287 -0.014 0.000 0.838 286 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 286 K HN 0.000 nan 8.250 nan 0.000 0.543