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 3iex_1_A DATA FIRST_RESID 4 DATA SEQUENCE SVTANIENVK KVAHHIQKLT SIVPEIGIIC GSGLGXXXXG VKDKITIPYT DATA SEQUENCE KIPNFPQTSX XXXSGNLIFG 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 LPKD 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 0.000 174.554 174.600 -0.077 0.000 1.055 4 S CA 0.000 58.158 58.200 -0.070 0.000 1.107 4 S CB 0.000 63.150 63.200 -0.084 0.000 0.593 5 V N 0.538 120.393 119.914 -0.098 0.000 2.649 5 V HA 0.712 4.836 4.120 0.007 0.000 0.292 5 V C 0.392 176.426 176.094 -0.100 0.000 1.055 5 V CA -0.222 62.028 62.300 -0.083 0.000 1.023 5 V CB 0.658 32.436 31.823 -0.075 0.000 0.992 5 V HN 0.972 nan 8.190 nan 0.000 0.480 6 T N 4.490 119.001 114.554 -0.072 0.000 2.934 6 T HA 0.324 4.678 4.350 0.007 0.000 0.306 6 T C 0.964 175.612 174.700 -0.088 0.000 1.042 6 T CA 0.551 62.607 62.100 -0.074 0.000 1.145 6 T CB 1.002 69.845 68.868 -0.041 0.000 0.982 6 T HN 1.368 nan 8.240 nan 0.000 0.544 7 A N 3.829 126.572 122.820 -0.128 0.000 2.810 7 A HA 0.180 4.504 4.320 0.007 0.000 0.247 7 A C 0.909 178.444 177.584 -0.083 0.000 1.576 7 A CA -0.820 51.113 52.037 -0.175 0.000 1.294 7 A CB -1.041 17.790 19.000 -0.282 0.000 0.976 7 A HN 0.848 nan 8.150 nan 0.000 0.631 8 N N -0.855 117.865 118.700 0.033 0.000 2.434 8 N HA 0.225 4.969 4.740 0.007 0.000 0.266 8 N C 0.655 176.352 175.510 0.312 0.000 1.223 8 N CA -0.843 52.309 53.050 0.170 0.000 0.972 8 N CB 0.260 38.797 38.487 0.083 0.000 1.207 8 N HN 0.004 nan 8.380 nan 0.000 0.525 9 I N -0.066 120.684 120.570 0.300 0.000 2.264 9 I HA -0.217 3.957 4.170 0.007 0.000 0.248 9 I C 1.522 177.686 176.117 0.079 0.000 1.111 9 I CA 1.621 63.000 61.300 0.133 0.000 1.382 9 I CB -0.563 37.342 38.000 -0.158 0.000 1.060 9 I HN 0.631 nan 8.210 nan 0.000 0.418 10 E N 0.557 120.792 120.200 0.058 0.000 2.031 10 E HA -0.192 4.163 4.350 0.007 0.000 0.193 10 E C 2.030 178.655 176.600 0.043 0.000 0.994 10 E CA 1.631 58.055 56.400 0.041 0.000 0.800 10 E CB -0.399 29.320 29.700 0.032 0.000 0.752 10 E HN 0.471 nan 8.360 nan 0.000 0.447 11 N N 0.026 118.752 118.700 0.043 0.000 2.142 11 N HA -0.109 4.636 4.740 0.007 0.000 0.186 11 N C 1.858 177.383 175.510 0.025 0.000 1.023 11 N CA 0.975 54.039 53.050 0.023 0.000 0.852 11 N CB -0.454 38.030 38.487 -0.004 0.000 0.998 11 N HN 0.012 nan 8.380 nan 0.000 0.424 12 V N 1.578 121.530 119.914 0.062 0.000 2.343 12 V HA -0.214 3.910 4.120 0.007 0.000 0.247 12 V C 2.239 178.345 176.094 0.021 0.000 1.051 12 V CA 1.498 63.846 62.300 0.079 0.000 1.036 12 V CB -0.405 31.570 31.823 0.253 0.000 0.654 12 V HN 0.300 nan 8.190 nan 0.000 0.451 13 K N 0.006 120.390 120.400 -0.027 0.000 2.032 13 K HA -0.218 4.106 4.320 0.007 0.000 0.209 13 K C 2.283 178.677 176.600 -0.342 0.000 1.048 13 K CA 1.677 57.806 56.287 -0.264 0.000 0.927 13 K CB -0.227 32.181 32.500 -0.154 0.000 0.712 13 K HN 0.413 nan 8.250 nan 0.000 0.441 14 K N 0.411 120.783 120.400 -0.046 0.000 2.020 14 K HA -0.161 4.163 4.320 0.007 0.000 0.212 14 K C 2.075 178.723 176.600 0.080 0.000 1.050 14 K CA 1.627 57.958 56.287 0.074 0.000 0.929 14 K CB -0.302 32.242 32.500 0.073 0.000 0.714 14 K HN -0.067 nan 8.250 nan 0.000 0.443 15 V N 1.343 121.293 119.914 0.060 0.000 2.255 15 V HA -0.311 3.814 4.120 0.007 0.000 0.247 15 V C 2.355 178.517 176.094 0.115 0.000 1.051 15 V CA 2.128 64.501 62.300 0.121 0.000 1.018 15 V CB -0.842 31.074 31.823 0.154 0.000 0.641 15 V HN 0.435 nan 8.190 nan 0.000 0.445 16 A N -0.834 122.000 122.820 0.023 0.000 1.892 16 A HA -0.308 4.016 4.320 0.007 0.000 0.218 16 A C 1.984 179.586 177.584 0.031 0.000 1.188 16 A CA 2.439 54.475 52.037 -0.001 0.000 0.631 16 A CB -0.958 17.987 19.000 -0.092 0.000 0.822 16 A HN 0.763 nan 8.150 nan 0.000 0.447 17 H N -2.518 116.595 119.070 0.072 0.000 2.321 17 H HA -0.152 4.408 4.556 0.007 0.000 0.300 17 H C 2.227 177.578 175.328 0.039 0.000 1.087 17 H CA 1.218 57.292 56.048 0.042 0.000 1.319 17 H CB -0.204 29.586 29.762 0.048 0.000 1.379 17 H HN 0.696 nan 8.280 nan 0.000 0.501 18 H N 1.078 120.223 119.070 0.124 0.000 2.387 18 H HA -0.124 4.436 4.556 0.007 0.000 0.299 18 H C 2.161 177.497 175.328 0.013 0.000 1.099 18 H CA 1.550 57.634 56.048 0.060 0.000 1.315 18 H CB -0.027 29.767 29.762 0.053 0.000 1.380 18 H HN 0.336 nan 8.280 nan 0.000 0.513 19 I N 0.771 121.346 120.570 0.007 0.000 2.226 19 I HA -0.278 3.896 4.170 0.007 0.000 0.245 19 I C 2.519 178.511 176.117 -0.209 0.000 1.100 19 I CA 1.224 62.459 61.300 -0.107 0.000 1.374 19 I CB -0.290 37.696 38.000 -0.024 0.000 1.057 19 I HN 0.313 nan 8.210 nan 0.000 0.413 20 Q N 0.340 120.070 119.800 -0.116 0.000 2.364 20 Q HA -0.198 4.147 4.340 0.007 0.000 0.207 20 Q C 1.949 177.866 176.000 -0.138 0.000 0.970 20 Q CA 0.964 56.694 55.803 -0.122 0.000 0.888 20 Q CB 0.078 28.811 28.738 -0.009 0.000 0.951 20 Q HN 0.245 nan 8.270 nan 0.000 0.469 21 K N 0.257 120.560 120.400 -0.162 0.000 2.155 21 K HA -0.036 4.288 4.320 0.007 0.000 0.203 21 K C 1.420 177.898 176.600 -0.203 0.000 1.052 21 K CA 0.860 57.041 56.287 -0.178 0.000 0.948 21 K CB 0.180 32.547 32.500 -0.222 0.000 0.728 21 K HN 0.163 nan 8.250 nan 0.000 0.448 22 L N -0.659 120.409 121.223 -0.259 0.000 2.567 22 L HA 0.132 4.476 4.340 0.007 0.000 0.225 22 L C 0.489 177.230 176.870 -0.216 0.000 1.119 22 L CA 0.069 54.775 54.840 -0.223 0.000 0.871 22 L CB 0.307 42.231 42.059 -0.225 0.000 1.036 22 L HN 0.022 nan 8.230 nan 0.000 0.459 23 T N -1.730 112.668 114.554 -0.261 0.000 3.087 23 T HA 0.161 4.516 4.350 0.007 0.000 0.351 23 T C 0.248 174.804 174.700 -0.240 0.000 1.520 23 T CA -0.082 61.849 62.100 -0.281 0.000 1.111 23 T CB 1.488 70.060 68.868 -0.493 0.000 1.353 23 T HN 0.014 nan 8.240 nan 0.000 0.481 24 S N 2.945 118.551 115.700 -0.157 0.000 2.539 24 S HA 0.325 4.800 4.470 0.007 0.000 0.221 24 S C 0.482 175.037 174.600 -0.075 0.000 0.987 24 S CA -0.280 57.858 58.200 -0.103 0.000 0.929 24 S CB -0.562 62.599 63.200 -0.065 0.000 0.832 24 S HN 0.621 nan 8.310 nan 0.000 0.492 25 I N 3.153 123.670 120.570 -0.088 0.000 2.576 25 I HA 0.077 4.252 4.170 0.007 0.000 0.288 25 I C -0.264 175.871 176.117 0.030 0.000 1.126 25 I CA 0.102 61.404 61.300 0.003 0.000 1.362 25 I CB 0.662 38.721 38.000 0.098 0.000 1.419 25 I HN 0.041 nan 8.210 nan 0.000 0.533 26 V N 9.966 129.908 119.914 0.047 0.000 2.372 26 V HA 0.198 4.322 4.120 0.007 0.000 0.261 26 V C -1.974 174.187 176.094 0.113 0.000 1.055 26 V CA -1.566 60.777 62.300 0.072 0.000 0.930 26 V CB 0.046 31.894 31.823 0.042 0.000 1.031 26 V HN 0.558 nan 8.190 nan 0.000 0.479 27 P HA 0.230 nan 4.420 nan 0.000 0.281 27 P C 0.473 177.823 177.300 0.085 0.000 1.252 27 P CA -0.335 62.854 63.100 0.148 0.000 0.778 27 P CB 0.726 32.534 31.700 0.180 0.000 0.895 28 E N 2.599 122.831 120.200 0.053 0.000 2.389 28 E HA 0.151 4.505 4.350 0.007 0.000 0.199 28 E C 0.186 176.796 176.600 0.016 0.000 0.978 28 E CA 0.253 56.672 56.400 0.031 0.000 0.912 28 E CB 0.203 29.914 29.700 0.019 0.000 0.907 28 E HN 0.379 nan 8.360 nan 0.000 0.494 29 I N 1.705 122.283 120.570 0.013 0.000 2.436 29 I HA 0.383 4.558 4.170 0.007 0.000 0.289 29 I C -0.076 176.039 176.117 -0.002 0.000 1.010 29 I CA -1.035 60.264 61.300 -0.002 0.000 1.098 29 I CB 2.132 40.123 38.000 -0.015 0.000 1.266 29 I HN -0.037 nan 8.210 nan 0.000 0.434 30 G N 6.998 115.797 108.800 -0.001 0.000 2.343 30 G HA2 0.762 4.726 3.960 0.007 0.000 0.319 30 G HA3 0.762 4.726 3.960 0.007 0.000 0.319 30 G C -0.742 174.169 174.900 0.020 0.000 1.126 30 G CA -0.398 44.697 45.100 -0.007 0.000 0.889 30 G HN 0.492 nan 8.290 nan 0.000 0.457 31 I N 2.156 122.741 120.570 0.025 0.000 2.436 31 I HA 0.339 4.513 4.170 0.007 0.000 0.289 31 I C -0.487 175.670 176.117 0.067 0.000 1.010 31 I CA -0.621 60.733 61.300 0.089 0.000 1.098 31 I CB 2.300 40.375 38.000 0.124 0.000 1.266 31 I HN 0.223 nan 8.210 nan 0.000 0.434 32 I N 5.522 126.145 120.570 0.089 0.000 2.330 32 I HA 0.246 4.420 4.170 0.007 0.000 0.286 32 I C -0.305 175.847 176.117 0.058 0.000 1.025 32 I CA -0.409 60.926 61.300 0.058 0.000 1.197 32 I CB 1.060 39.082 38.000 0.037 0.000 1.358 32 I HN 0.569 nan 8.210 nan 0.000 0.467 33 C N 5.876 125.195 119.300 0.030 0.000 2.624 33 C HA 0.495 4.960 4.460 0.007 0.000 0.397 33 C C 1.243 176.248 174.990 0.025 0.000 1.331 33 C CA -0.206 58.813 59.018 0.002 0.000 1.716 33 C CB -0.964 26.767 27.740 -0.014 0.000 2.452 33 C HN 0.959 nan 8.230 nan 0.000 0.586 34 G N 1.885 110.703 108.800 0.030 0.000 3.119 34 G HA2 0.528 4.492 3.960 0.007 0.000 0.206 34 G HA3 0.528 4.492 3.960 0.007 0.000 0.206 34 G C -0.227 174.706 174.900 0.055 0.000 1.313 34 G CA -0.245 44.903 45.100 0.080 0.000 1.010 34 G HN 0.746 nan 8.290 nan 0.000 0.578 35 S N -0.886 114.866 115.700 0.086 0.000 2.642 35 S HA 0.350 4.825 4.470 0.007 0.000 0.308 35 S C 1.565 176.194 174.600 0.049 0.000 1.255 35 S CA 1.584 59.824 58.200 0.067 0.000 1.057 35 S CB -0.281 62.972 63.200 0.088 0.000 0.785 35 S HN 2.443 nan 8.310 nan 0.000 0.500 36 G N 3.136 111.954 108.800 0.029 0.000 2.175 36 G HA2 -0.185 3.780 3.960 0.007 0.000 0.244 36 G HA3 -0.185 3.780 3.960 0.007 0.000 0.244 36 G C -0.103 174.757 174.900 -0.067 0.000 0.982 36 G CA 0.303 45.419 45.100 0.027 0.000 0.641 36 G HN 0.799 nan 8.290 nan 0.000 0.527 37 L N -0.266 120.905 121.223 -0.087 0.000 2.341 37 L HA 0.790 5.134 4.340 0.007 0.000 0.267 37 L C 0.739 177.573 176.870 -0.060 0.000 1.009 37 L CA -0.297 54.467 54.840 -0.126 0.000 0.819 37 L CB 2.063 44.005 42.059 -0.194 0.000 1.323 37 L HN 1.134 nan 8.230 nan 0.000 0.425 44 V N 2.779 122.704 119.914 0.019 0.000 2.557 44 V HA 0.226 4.350 4.120 0.007 0.000 0.301 44 V C 0.326 176.435 176.094 0.026 0.000 1.026 44 V CA 0.680 62.995 62.300 0.024 0.000 1.137 44 V CB 0.750 32.585 31.823 0.020 0.000 0.917 44 V HN 0.302 nan 8.190 nan 0.000 0.484 45 K N 2.954 123.371 120.400 0.029 0.000 2.166 45 K HA 0.425 4.749 4.320 0.007 0.000 0.245 45 K C -0.116 176.503 176.600 0.032 0.000 0.967 45 K CA -0.827 55.476 56.287 0.027 0.000 0.863 45 K CB 0.857 33.371 32.500 0.024 0.000 1.107 45 K HN 0.665 nan 8.250 nan 0.000 0.436 46 D N 1.626 122.043 120.400 0.028 0.000 2.689 46 D HA -0.170 4.474 4.640 0.007 0.000 0.237 46 D C -0.779 175.546 176.300 0.041 0.000 1.148 46 D CA 1.123 55.141 54.000 0.029 0.000 0.656 46 D CB -0.933 39.883 40.800 0.028 0.000 1.050 46 D HN 0.560 nan 8.370 nan 0.000 0.426 47 K N -0.377 120.048 120.400 0.042 0.000 2.123 47 K HA 0.654 4.979 4.320 0.007 0.000 0.259 47 K C -0.211 176.425 176.600 0.060 0.000 0.960 47 K CA -1.035 55.288 56.287 0.061 0.000 0.872 47 K CB 2.194 34.724 32.500 0.051 0.000 1.079 47 K HN 0.061 nan 8.250 nan 0.000 0.440 48 I N 1.071 121.698 120.570 0.095 0.000 2.404 48 I HA 0.232 4.407 4.170 0.007 0.000 0.293 48 I C -1.175 175.012 176.117 0.116 0.000 0.992 48 I CA -0.137 61.212 61.300 0.082 0.000 1.149 48 I CB 2.109 40.142 38.000 0.056 0.000 1.315 48 I HN 0.721 nan 8.210 nan 0.000 0.446 49 T N 8.626 123.221 114.554 0.068 0.000 2.781 49 T HA 0.508 4.862 4.350 0.007 0.000 0.305 49 T C 0.124 174.856 174.700 0.054 0.000 1.001 49 T CA -0.079 62.054 62.100 0.054 0.000 0.950 49 T CB -0.145 68.730 68.868 0.012 0.000 0.955 49 T HN 0.368 nan 8.240 nan 0.000 0.471 50 I N 6.191 126.817 120.570 0.093 0.000 2.307 50 I HA 0.261 4.435 4.170 0.007 0.000 0.287 50 I C -2.242 173.902 176.117 0.045 0.000 1.054 50 I CA -2.608 58.740 61.300 0.080 0.000 1.218 50 I CB 0.923 38.999 38.000 0.128 0.000 1.398 50 I HN 0.228 nan 8.210 nan 0.000 0.475 51 P HA -0.061 nan 4.420 nan 0.000 0.265 51 P C 0.215 177.573 177.300 0.098 0.000 1.193 51 P CA 0.052 63.139 63.100 -0.022 0.000 0.765 51 P CB 0.262 31.963 31.700 0.001 0.000 0.823 52 Y N 1.238 121.559 120.300 0.035 0.000 2.298 52 Y HA -0.204 4.350 4.550 0.007 0.000 0.287 52 Y C 2.433 178.408 175.900 0.125 0.000 1.164 52 Y CA 1.802 59.958 58.100 0.094 0.000 1.229 52 Y CB -2.276 36.380 38.460 0.327 0.000 0.977 52 Y HN 0.371 nan 8.280 nan 0.000 0.538 53 T N -2.616 112.080 114.554 0.236 0.000 2.929 53 T HA -0.136 4.218 4.350 0.007 0.000 0.271 53 T C 1.563 176.339 174.700 0.127 0.000 1.085 53 T CA 1.196 63.394 62.100 0.164 0.000 1.125 53 T CB -0.106 68.827 68.868 0.109 0.000 0.874 53 T HN -0.000 nan 8.240 nan 0.000 0.494 54 K N 0.591 121.069 120.400 0.129 0.000 2.444 54 K HA 0.406 4.731 4.320 0.007 0.000 0.193 54 K C 0.094 176.801 176.600 0.179 0.000 1.024 54 K CA 0.114 56.483 56.287 0.137 0.000 1.077 54 K CB 0.054 32.633 32.500 0.131 0.000 0.833 54 K HN 0.547 nan 8.250 nan 0.000 0.517 55 I N 2.910 123.562 120.570 0.136 0.000 2.371 55 I HA 0.219 4.393 4.170 0.007 0.000 0.282 55 I C -2.331 173.813 176.117 0.045 0.000 1.031 55 I CA -2.623 58.743 61.300 0.110 0.000 1.180 55 I CB 1.311 39.351 38.000 0.066 0.000 1.336 55 I HN -0.178 nan 8.210 nan 0.000 0.467 56 P HA -0.017 nan 4.420 nan 0.000 0.262 56 P C -0.016 177.284 177.300 -0.000 0.000 1.182 56 P CA 0.521 63.560 63.100 -0.102 0.000 0.761 56 P CB 0.499 32.063 31.700 -0.226 0.000 0.795 57 N N -0.827 117.882 118.700 0.016 0.000 2.961 57 N HA -0.233 4.511 4.740 0.007 0.000 0.223 57 N C 0.009 175.517 175.510 -0.004 0.000 0.866 57 N CA 0.940 53.990 53.050 -0.000 0.000 1.030 57 N CB -1.917 36.563 38.487 -0.013 0.000 1.037 57 N HN 0.448 nan 8.380 nan 0.000 0.608 58 F N 3.307 123.207 119.950 -0.084 0.000 2.484 58 F HA 0.257 4.788 4.527 0.007 0.000 0.360 58 F C -1.593 174.113 175.800 -0.156 0.000 1.101 58 F CA -1.361 56.557 58.000 -0.137 0.000 1.251 58 F CB 0.566 39.517 39.000 -0.082 0.000 1.132 58 F HN -0.114 nan 8.300 nan 0.000 0.570 59 P HA 0.009 nan 4.420 nan 0.000 0.268 59 P C -1.430 175.924 177.300 0.090 0.000 1.208 59 P CA 0.026 62.800 63.100 -0.543 0.000 0.777 59 P CB 0.448 31.203 31.700 -1.576 0.000 0.875 60 Q N 0.787 120.769 119.800 0.303 0.000 2.331 60 Q HA 0.573 4.918 4.340 0.007 0.000 0.267 60 Q C -0.399 175.886 176.000 0.475 0.000 1.006 60 Q CA -0.123 55.942 55.803 0.438 0.000 0.818 60 Q CB 2.201 31.109 28.738 0.283 0.000 1.276 60 Q HN 0.322 nan 8.270 nan 0.000 0.450 61 T N 0.165 114.943 114.554 0.373 0.000 2.894 61 T HA 0.733 5.088 4.350 0.007 0.000 0.309 61 T C -0.879 173.877 174.700 0.093 0.000 1.208 61 T CA 0.047 62.243 62.100 0.159 0.000 1.016 61 T CB 1.521 70.222 68.868 -0.277 0.000 1.192 61 T HN 0.716 nan 8.240 nan 0.000 0.491 68 G N 1.828 110.433 108.800 -0.325 0.000 2.503 68 G HA2 0.492 4.457 3.960 0.007 0.000 0.257 68 G HA3 0.492 4.457 3.960 0.007 0.000 0.257 68 G C -0.823 173.282 174.900 -1.326 0.000 1.214 68 G CA -0.326 44.260 45.100 -0.857 0.000 0.839 68 G HN 0.662 nan 8.290 nan 0.000 0.559 69 N N -0.181 117.874 118.700 -1.076 0.000 2.238 69 N HA 0.310 5.055 4.740 0.007 0.000 0.302 69 N C -1.485 173.920 175.510 -0.176 0.000 1.072 69 N CA -0.654 52.076 53.050 -0.534 0.000 0.792 69 N CB 2.487 40.833 38.487 -0.236 0.000 1.425 69 N HN 0.195 nan 8.380 nan 0.000 0.478 70 L N 2.708 123.967 121.223 0.060 0.000 2.264 70 L HA 0.514 4.859 4.340 0.007 0.000 0.287 70 L C -0.495 176.369 176.870 -0.010 0.000 1.039 70 L CA -0.282 54.607 54.840 0.081 0.000 0.829 70 L CB 0.113 42.228 42.059 0.093 0.000 1.211 70 L HN 0.454 nan 8.230 nan 0.000 0.427 71 I N 5.024 125.508 120.570 -0.143 0.000 2.312 71 I HA 0.281 4.455 4.170 0.007 0.000 0.290 71 I C -0.577 175.407 176.117 -0.223 0.000 1.008 71 I CA -0.355 60.896 61.300 -0.081 0.000 1.226 71 I CB 0.570 38.538 38.000 -0.054 0.000 1.371 71 I HN 0.330 nan 8.210 nan 0.000 0.468 72 F N 3.887 123.841 119.950 0.006 0.000 2.432 72 F HA 0.855 5.387 4.527 0.008 0.000 0.329 72 F C 0.928 176.732 175.800 0.007 0.000 1.076 72 F CA -0.224 57.781 58.000 0.008 0.000 1.018 72 F CB 1.912 40.913 39.000 0.001 0.000 1.201 72 F HN 0.556 nan 8.300 nan 0.000 0.489 73 G N 0.186 109.097 108.800 0.185 0.000 2.344 73 G HA2 0.340 4.304 3.960 0.007 0.000 0.282 73 G HA3 0.340 4.304 3.960 0.007 0.000 0.282 73 G C -1.702 173.244 174.900 0.076 0.000 1.281 73 G CA -0.854 44.311 45.100 0.109 0.000 0.877 73 G HN 0.536 nan 8.290 nan 0.000 0.494 74 T N 0.554 115.140 114.554 0.053 0.000 2.792 74 T HA 0.623 4.978 4.350 0.007 0.000 0.280 74 T C -1.232 173.489 174.700 0.034 0.000 0.990 74 T CA -0.171 61.953 62.100 0.041 0.000 0.960 74 T CB 1.329 70.218 68.868 0.035 0.000 0.939 74 T HN 0.720 nan 8.240 nan 0.000 0.439 75 L N 3.331 124.573 121.223 0.031 0.000 2.406 75 L HA 0.507 4.851 4.340 0.007 0.000 0.272 75 L C 0.318 177.204 176.870 0.027 0.000 0.980 75 L CA 0.169 55.028 54.840 0.032 0.000 0.831 75 L CB 1.515 43.597 42.059 0.038 0.000 1.253 75 L HN 0.759 nan 8.230 nan 0.000 0.406 76 S N 3.716 119.433 115.700 0.028 0.000 3.549 76 S HA -0.134 4.340 4.470 0.007 0.000 0.366 76 S C 1.202 175.811 174.600 0.015 0.000 1.012 76 S CA 1.413 59.626 58.200 0.022 0.000 1.141 76 S CB -1.739 61.474 63.200 0.021 0.000 0.910 76 S HN 1.893 nan 8.310 nan 0.000 0.471 77 G N -0.419 108.391 108.800 0.017 0.000 2.184 77 G HA2 -0.327 3.637 3.960 0.007 0.000 0.264 77 G HA3 -0.327 3.637 3.960 0.007 0.000 0.264 77 G C -0.031 174.877 174.900 0.014 0.000 0.975 77 G CA 0.495 45.604 45.100 0.014 0.000 0.642 77 G HN 0.610 nan 8.290 nan 0.000 0.536 78 R N 0.141 120.649 120.500 0.014 0.000 2.589 78 R HA 0.486 4.830 4.340 0.007 0.000 0.293 78 R C 0.026 176.341 176.300 0.026 0.000 0.963 78 R CA -0.967 55.141 56.100 0.014 0.000 0.905 78 R CB 0.956 31.257 30.300 0.002 0.000 1.144 78 R HN 0.060 nan 8.270 nan 0.000 0.459 79 K N 2.240 122.660 120.400 0.034 0.000 2.383 79 K HA 0.192 4.517 4.320 0.007 0.000 0.286 79 K C 0.256 176.887 176.600 0.053 0.000 1.051 79 K CA -0.129 56.191 56.287 0.056 0.000 0.974 79 K CB 0.522 33.062 32.500 0.067 0.000 0.968 79 K HN 0.505 nan 8.250 nan 0.000 0.475 80 V N -0.374 119.572 119.914 0.054 0.000 2.876 80 V HA 0.611 4.735 4.120 0.007 0.000 0.312 80 V C -0.643 175.423 176.094 -0.047 0.000 1.085 80 V CA -1.134 61.174 62.300 0.013 0.000 0.945 80 V CB 2.162 33.988 31.823 0.005 0.000 1.017 80 V HN 0.346 nan 8.190 nan 0.000 0.428 81 V N 4.380 124.202 119.914 -0.155 0.000 2.444 81 V HA 0.713 4.837 4.120 0.007 0.000 0.294 81 V C -0.609 175.315 176.094 -0.283 0.000 1.022 81 V CA -0.241 61.773 62.300 -0.477 0.000 0.850 81 V CB 1.782 33.166 31.823 -0.732 0.000 0.992 81 V HN 0.915 nan 8.190 nan 0.000 0.426 82 V N 8.047 127.802 119.914 -0.264 0.000 2.370 82 V HA 0.419 4.544 4.120 0.007 0.000 0.283 82 V C 0.298 176.344 176.094 -0.081 0.000 1.023 82 V CA -0.425 61.808 62.300 -0.113 0.000 0.857 82 V CB 1.539 33.324 31.823 -0.063 0.000 0.985 82 V HN 0.963 nan 8.190 nan 0.000 0.443 83 M N 4.804 124.405 119.600 0.000 0.000 2.135 83 M HA 0.268 4.753 4.480 0.007 0.000 0.345 83 M C 0.017 176.374 176.300 0.095 0.000 1.340 83 M CA 0.112 55.481 55.300 0.114 0.000 1.162 83 M CB 0.200 32.882 32.600 0.137 0.000 1.570 83 M HN 0.717 nan 8.290 nan 0.000 0.454 84 Q N 4.171 124.011 119.800 0.068 0.000 2.430 84 Q HA 0.517 4.861 4.340 0.007 0.000 0.245 84 Q C -0.775 175.174 176.000 -0.086 0.000 1.021 84 Q CA -0.225 55.561 55.803 -0.028 0.000 0.867 84 Q CB 1.061 29.748 28.738 -0.085 0.000 1.210 84 Q HN 0.988 nan 8.270 nan 0.000 0.487 85 G N 3.551 112.332 108.800 -0.031 0.000 3.071 85 G HA2 -0.124 3.840 3.960 0.007 0.000 0.620 85 G HA3 -0.124 3.840 3.960 0.007 0.000 0.620 85 G C -1.214 173.597 174.900 -0.148 0.000 1.204 85 G CA -0.852 44.202 45.100 -0.077 0.000 1.200 85 G HN 0.579 nan 8.290 nan 0.000 0.530 86 R N 0.748 121.060 120.500 -0.313 0.000 2.643 86 R HA 0.824 5.168 4.340 0.007 0.000 0.272 86 R C -0.679 175.105 176.300 -0.860 0.000 0.995 86 R CA -0.948 54.866 56.100 -0.478 0.000 1.032 86 R CB 0.794 30.854 30.300 -0.400 0.000 1.126 86 R HN 0.275 nan 8.270 nan 0.000 0.505 87 F N 1.979 121.623 119.950 -0.511 0.000 2.347 87 F HA 0.311 4.842 4.527 0.007 0.000 0.366 87 F C -0.336 175.212 175.800 -0.421 0.000 1.107 87 F CA -0.582 57.062 58.000 -0.593 0.000 1.058 87 F CB 1.198 39.737 39.000 -0.769 0.000 1.236 87 F HN 0.459 nan 8.300 nan 0.000 0.456 88 H N 3.382 122.469 119.070 0.029 0.000 2.489 88 H HA 0.243 4.803 4.556 0.007 0.000 0.322 88 H C 1.109 176.290 175.328 -0.245 0.000 1.091 88 H CA -0.743 55.122 56.048 -0.306 0.000 1.291 88 H CB 1.280 30.414 29.762 -1.046 0.000 1.436 88 H HN 0.503 nan 8.280 nan 0.000 0.480 89 M N 2.010 121.585 119.600 -0.042 0.000 2.195 89 M HA -0.187 4.298 4.480 0.007 0.000 0.260 89 M C 1.571 177.862 176.300 -0.014 0.000 1.066 89 M CA 1.504 56.817 55.300 0.022 0.000 1.089 89 M CB -0.861 31.787 32.600 0.079 0.000 1.377 89 M HN 0.794 nan 8.290 nan 0.000 0.411 90 Y N 0.079 120.444 120.300 0.108 0.000 2.497 90 Y HA 0.010 4.564 4.550 0.007 0.000 0.292 90 Y C 1.662 177.549 175.900 -0.022 0.000 1.137 90 Y CA 0.449 58.561 58.100 0.019 0.000 1.285 90 Y CB -1.285 37.159 38.460 -0.027 0.000 0.991 90 Y HN 0.190 nan 8.280 nan 0.000 0.556 91 E N 0.621 120.755 120.200 -0.110 0.000 2.482 91 E HA 0.096 4.450 4.350 0.007 0.000 0.196 91 E C 1.731 178.145 176.600 -0.310 0.000 1.047 91 E CA 0.831 57.131 56.400 -0.166 0.000 0.869 91 E CB -0.129 29.389 29.700 -0.304 0.000 0.836 91 E HN 0.734 nan 8.360 nan 0.000 0.520 92 G N 0.753 109.430 108.800 -0.205 0.000 2.159 92 G HA2 -0.254 3.710 3.960 0.007 0.000 0.227 92 G HA3 -0.254 3.710 3.960 0.007 0.000 0.227 92 G C -0.113 174.695 174.900 -0.153 0.000 0.986 92 G CA -0.187 44.816 45.100 -0.162 0.000 0.651 92 G HN 0.146 nan 8.290 nan 0.000 0.523 93 Y N 2.272 122.566 120.300 -0.010 0.000 2.480 93 Y HA 0.421 4.975 4.550 0.007 0.000 0.338 93 Y C 1.514 177.381 175.900 -0.055 0.000 1.220 93 Y CA 0.072 58.157 58.100 -0.025 0.000 1.430 93 Y CB 0.677 39.138 38.460 0.001 0.000 1.311 93 Y HN 0.423 nan 8.280 nan 0.000 0.575 94 S N 1.345 117.104 115.700 0.098 0.000 2.632 94 S HA 0.178 4.652 4.470 0.007 0.000 0.267 94 S C 0.910 175.486 174.600 -0.040 0.000 1.276 94 S CA -0.792 57.410 58.200 0.004 0.000 0.998 94 S CB 0.833 64.014 63.200 -0.031 0.000 0.953 94 S HN 0.681 nan 8.310 nan 0.000 0.547 95 N N 1.699 120.367 118.700 -0.053 0.000 2.036 95 N HA -0.143 4.601 4.740 0.007 0.000 0.195 95 N C 1.122 176.545 175.510 -0.146 0.000 1.037 95 N CA 1.733 54.734 53.050 -0.081 0.000 0.855 95 N CB -0.868 37.578 38.487 -0.069 0.000 1.033 95 N HN 0.681 nan 8.380 nan 0.000 0.423 96 D N 0.203 120.514 120.400 -0.149 0.000 2.123 96 D HA -0.099 4.546 4.640 0.007 0.000 0.196 96 D C 1.705 177.834 176.300 -0.286 0.000 0.992 96 D CA 1.148 55.030 54.000 -0.197 0.000 0.833 96 D CB -0.470 40.236 40.800 -0.156 0.000 0.954 96 D HN 0.256 nan 8.370 nan 0.000 0.455 97 T N 0.516 114.894 114.554 -0.293 0.000 2.708 97 T HA -0.087 4.268 4.350 0.007 0.000 0.266 97 T C 2.220 176.520 174.700 -0.667 0.000 1.037 97 T CA 0.790 62.596 62.100 -0.489 0.000 1.146 97 T CB -0.190 68.450 68.868 -0.381 0.000 0.865 97 T HN -0.020 nan 8.240 nan 0.000 0.435 98 V N 1.404 121.060 119.914 -0.430 0.000 2.548 98 V HA -0.056 4.068 4.120 0.007 0.000 0.249 98 V C 2.745 178.634 176.094 -0.343 0.000 1.055 98 V CA 1.465 63.545 62.300 -0.366 0.000 1.065 98 V CB -1.013 30.706 31.823 -0.174 0.000 0.681 98 V HN 0.498 nan 8.190 nan 0.000 0.462 99 A N -0.233 122.395 122.820 -0.321 0.000 1.930 99 A HA -0.076 4.248 4.320 0.007 0.000 0.215 99 A C 2.166 179.528 177.584 -0.369 0.000 1.176 99 A CA 1.471 53.323 52.037 -0.307 0.000 0.632 99 A CB -0.425 18.403 19.000 -0.287 0.000 0.819 99 A HN 0.467 nan 8.150 nan 0.000 0.445 100 L N 0.278 121.246 121.223 -0.425 0.000 1.990 100 L HA -0.120 4.224 4.340 0.007 0.000 0.213 100 L C -0.758 175.889 176.870 -0.371 0.000 1.072 100 L CA 2.279 56.867 54.840 -0.419 0.000 0.755 100 L CB -0.814 40.968 42.059 -0.461 0.000 0.889 100 L HN 0.202 nan 8.230 nan 0.000 0.432 101 P HA -0.173 nan 4.420 nan 0.000 0.216 101 P C 1.791 179.041 177.300 -0.084 0.000 1.150 101 P CA 1.377 64.335 63.100 -0.238 0.000 0.837 101 P CB -0.147 31.366 31.700 -0.313 0.000 0.786 102 I N -0.619 119.860 120.570 -0.151 0.000 2.286 102 I HA -0.166 4.008 4.170 0.007 0.000 0.248 102 I C 2.259 178.313 176.117 -0.105 0.000 1.115 102 I CA 1.537 62.774 61.300 -0.104 0.000 1.392 102 I CB -1.372 36.551 38.000 -0.129 0.000 1.065 102 I HN 0.028 nan 8.210 nan 0.000 0.418 103 R N 0.171 120.537 120.500 -0.223 0.000 2.115 103 R HA -0.042 4.303 4.340 0.007 0.000 0.226 103 R C 2.384 178.676 176.300 -0.014 0.000 1.100 103 R CA 0.786 56.709 56.100 -0.294 0.000 0.980 103 R CB -0.320 29.436 30.300 -0.908 0.000 0.875 103 R HN 0.202 nan 8.270 nan 0.000 0.445 104 V N 1.610 121.519 119.914 -0.007 0.000 2.295 104 V HA -0.293 3.831 4.120 0.007 0.000 0.246 104 V C 2.418 178.584 176.094 0.120 0.000 1.049 104 V CA 1.792 64.150 62.300 0.097 0.000 1.024 104 V CB -0.390 31.539 31.823 0.176 0.000 0.648 104 V HN 0.308 nan 8.190 nan 0.000 0.447 105 M N -0.374 119.284 119.600 0.097 0.000 2.073 105 M HA -0.284 4.201 4.480 0.007 0.000 0.258 105 M C 2.349 178.706 176.300 0.095 0.000 1.070 105 M CA 2.416 57.772 55.300 0.093 0.000 1.103 105 M CB -0.571 32.059 32.600 0.050 0.000 1.321 105 M HN 0.232 nan 8.290 nan 0.000 0.405 106 K N 1.115 121.571 120.400 0.094 0.000 2.034 106 K HA -0.151 4.173 4.320 0.007 0.000 0.214 106 K C 1.581 178.253 176.600 0.121 0.000 1.051 106 K CA 1.794 58.151 56.287 0.118 0.000 0.931 106 K CB -0.728 31.884 32.500 0.187 0.000 0.715 106 K HN 0.344 nan 8.250 nan 0.000 0.446 107 L N 0.240 121.551 121.223 0.147 0.000 2.083 107 L HA -0.137 4.208 4.340 0.007 0.000 0.209 107 L C 2.361 179.280 176.870 0.081 0.000 1.083 107 L CA 1.068 55.966 54.840 0.098 0.000 0.752 107 L CB -0.493 41.615 42.059 0.081 0.000 0.899 107 L HN 0.219 nan 8.230 nan 0.000 0.433 108 L N -0.324 120.962 121.223 0.105 0.000 2.362 108 L HA -0.072 4.272 4.340 0.007 0.000 0.219 108 L C 1.499 178.432 176.870 0.104 0.000 1.134 108 L CA 1.023 55.935 54.840 0.121 0.000 0.807 108 L CB -0.409 41.774 42.059 0.206 0.000 0.927 108 L HN 0.577 nan 8.230 nan 0.000 0.447 109 G N -1.125 107.727 108.800 0.087 0.000 2.198 109 G HA2 -0.190 3.774 3.960 0.007 0.000 0.156 109 G HA3 -0.190 3.774 3.960 0.007 0.000 0.156 109 G C 0.129 175.064 174.900 0.058 0.000 1.012 109 G CA -0.272 44.867 45.100 0.065 0.000 0.692 109 G HN -0.005 nan 8.290 nan 0.000 0.492 110 V N 1.661 121.613 119.914 0.064 0.000 2.599 110 V HA 0.247 4.372 4.120 0.007 0.000 0.300 110 V C 1.339 177.451 176.094 0.030 0.000 1.034 110 V CA 0.731 63.058 62.300 0.045 0.000 1.115 110 V CB 1.408 33.256 31.823 0.041 0.000 0.934 110 V HN 0.269 nan 8.190 nan 0.000 0.485 111 K N 3.939 124.349 120.400 0.016 0.000 2.387 111 K HA 0.431 4.756 4.320 0.007 0.000 0.197 111 K C 0.065 176.663 176.600 -0.004 0.000 1.127 111 K CA 0.576 56.866 56.287 0.005 0.000 0.950 111 K CB 0.825 33.325 32.500 -0.000 0.000 1.017 111 K HN 0.509 nan 8.250 nan 0.000 0.519 112 I N 1.839 122.405 120.570 -0.008 0.000 2.498 112 I HA 0.221 4.395 4.170 0.007 0.000 0.290 112 I C -1.275 174.837 176.117 -0.009 0.000 1.032 112 I CA -1.175 60.115 61.300 -0.016 0.000 1.073 112 I CB 2.343 40.320 38.000 -0.038 0.000 1.251 112 I HN -0.175 nan 8.210 nan 0.000 0.426 113 L N 7.668 128.889 121.223 -0.003 0.000 2.287 113 L HA 0.569 4.913 4.340 0.007 0.000 0.287 113 L C -0.806 176.082 176.870 0.030 0.000 1.022 113 L CA -0.006 54.839 54.840 0.007 0.000 0.814 113 L CB 1.019 43.075 42.059 -0.006 0.000 1.217 113 L HN 0.513 nan 8.230 nan 0.000 0.420 114 M N 6.252 125.880 119.600 0.046 0.000 2.149 114 M HA 0.528 5.013 4.480 0.007 0.000 0.342 114 M C -0.989 175.423 176.300 0.187 0.000 1.068 114 M CA -0.668 54.681 55.300 0.082 0.000 0.991 114 M CB 1.888 34.449 32.600 -0.066 0.000 1.596 114 M HN 0.453 nan 8.290 nan 0.000 0.439 115 V N 3.397 123.400 119.914 0.148 0.000 2.709 115 V HA 0.791 4.915 4.120 0.007 0.000 0.308 115 V C -0.637 175.554 176.094 0.162 0.000 1.062 115 V CA -0.258 62.130 62.300 0.146 0.000 0.901 115 V CB 2.330 34.173 31.823 0.033 0.000 1.003 115 V HN 0.969 nan 8.190 nan 0.000 0.425 116 S N 4.632 120.424 115.700 0.154 0.000 2.664 116 S HA 0.872 5.347 4.470 0.007 0.000 0.304 116 S C -0.636 174.007 174.600 0.072 0.000 1.099 116 S CA -0.517 57.742 58.200 0.098 0.000 1.003 116 S CB 1.851 65.045 63.200 -0.009 0.000 1.092 116 S HN 1.396 nan 8.310 nan 0.000 0.525 117 N N -0.561 118.199 118.700 0.100 0.000 2.825 117 N HA 0.645 5.390 4.740 0.007 0.000 0.253 117 N C -1.443 174.172 175.510 0.176 0.000 1.426 117 N CA -0.927 52.209 53.050 0.143 0.000 0.851 117 N CB 1.062 39.640 38.487 0.151 0.000 1.470 117 N HN 0.907 nan 8.380 nan 0.000 0.517 118 A N -0.407 122.527 122.820 0.188 0.000 2.301 118 A HA 0.885 5.209 4.320 0.007 0.000 0.312 118 A C -0.382 177.325 177.584 0.206 0.000 1.182 118 A CA -0.074 52.066 52.037 0.171 0.000 0.826 118 A CB 0.001 19.091 19.000 0.149 0.000 1.134 118 A HN 1.100 nan 8.150 nan 0.000 0.501 119 A N 1.370 124.291 122.820 0.169 0.000 2.556 119 A HA 0.807 5.131 4.320 0.007 0.000 0.294 119 A C 0.165 177.792 177.584 0.071 0.000 1.091 119 A CA -0.108 52.014 52.037 0.143 0.000 0.704 119 A CB 1.107 20.216 19.000 0.181 0.000 1.300 119 A HN 1.832 nan 8.150 nan 0.000 0.406 120 G N -0.145 108.678 108.800 0.038 0.000 2.390 120 G HA2 0.496 4.460 3.960 0.007 0.000 0.270 120 G HA3 0.496 4.460 3.960 0.007 0.000 0.270 120 G C 0.403 175.289 174.900 -0.024 0.000 1.211 120 G CA 0.245 45.346 45.100 0.002 0.000 0.842 120 G HN 1.315 nan 8.290 nan 0.000 0.519 121 G N 1.315 110.092 108.800 -0.038 0.000 2.394 121 G HA2 0.373 4.338 3.960 0.007 0.000 0.298 121 G HA3 0.373 4.338 3.960 0.007 0.000 0.298 121 G C 0.893 175.763 174.900 -0.049 0.000 1.087 121 G CA -0.480 44.589 45.100 -0.052 0.000 1.035 121 G HN 0.532 nan 8.290 nan 0.000 0.420 122 L N 2.487 123.683 121.223 -0.045 0.000 2.084 122 L HA 0.070 4.414 4.340 0.007 0.000 0.202 122 L C 1.693 178.544 176.870 -0.032 0.000 1.074 122 L CA -0.027 54.791 54.840 -0.036 0.000 0.757 122 L CB -0.278 41.761 42.059 -0.033 0.000 0.918 122 L HN 0.452 nan 8.230 nan 0.000 0.444 123 N N 1.487 120.167 118.700 -0.033 0.000 2.365 123 N HA -0.124 4.621 4.740 0.007 0.000 0.265 123 N C 0.742 176.231 175.510 -0.035 0.000 1.288 123 N CA 0.270 53.304 53.050 -0.026 0.000 0.869 123 N CB 0.741 39.212 38.487 -0.026 0.000 1.071 123 N HN 0.093 nan 8.380 nan 0.000 0.480 124 R N 1.789 122.278 120.500 -0.019 0.000 2.285 124 R HA -0.062 4.282 4.340 0.007 0.000 0.213 124 R C 1.597 177.889 176.300 -0.014 0.000 1.068 124 R CA 0.712 56.801 56.100 -0.018 0.000 1.004 124 R CB -0.565 29.730 30.300 -0.009 0.000 0.873 124 R HN 0.710 nan 8.270 nan 0.000 0.467 125 S N -0.464 115.232 115.700 -0.007 0.000 2.558 125 S HA 0.109 4.583 4.470 0.007 0.000 0.217 125 S C 0.988 175.578 174.600 -0.016 0.000 0.975 125 S CA -0.243 57.967 58.200 0.018 0.000 0.912 125 S CB -0.029 63.210 63.200 0.065 0.000 0.776 125 S HN 0.086 nan 8.310 nan 0.000 0.526 126 L N 1.974 123.137 121.223 -0.099 0.000 2.397 126 L HA 0.381 4.726 4.340 0.007 0.000 0.271 126 L C 0.275 177.078 176.870 -0.111 0.000 1.148 126 L CA -0.141 54.577 54.840 -0.204 0.000 0.825 126 L CB 0.706 42.635 42.059 -0.217 0.000 1.117 126 L HN 0.177 nan 8.230 nan 0.000 0.456 127 K N 2.192 122.529 120.400 -0.105 0.000 2.221 127 K HA 0.447 4.772 4.320 0.007 0.000 0.243 127 K C -0.881 175.667 176.600 -0.087 0.000 0.968 127 K CA -1.203 55.045 56.287 -0.064 0.000 0.846 127 K CB 2.086 34.571 32.500 -0.025 0.000 1.141 127 K HN 0.201 nan 8.250 nan 0.000 0.434 128 L N 1.345 122.522 121.223 -0.077 0.000 2.525 128 L HA 0.036 4.380 4.340 0.007 0.000 0.278 128 L C 1.156 177.956 176.870 -0.117 0.000 1.218 128 L CA 2.031 56.818 54.840 -0.088 0.000 0.878 128 L CB -0.048 41.967 42.059 -0.074 0.000 1.127 128 L HN 0.977 nan 8.230 nan 0.000 0.492 129 G N 2.049 110.759 108.800 -0.149 0.000 2.184 129 G HA2 -0.276 3.689 3.960 0.007 0.000 0.264 129 G HA3 -0.276 3.689 3.960 0.007 0.000 0.264 129 G C 0.269 174.930 174.900 -0.398 0.000 0.975 129 G CA 0.264 45.220 45.100 -0.241 0.000 0.642 129 G HN 0.675 nan 8.290 nan 0.000 0.536 130 D N -0.201 120.042 120.400 -0.261 0.000 2.400 130 D HA 0.464 5.108 4.640 0.007 0.000 0.238 130 D C 0.538 176.679 176.300 -0.264 0.000 1.157 130 D CA 0.272 54.145 54.000 -0.213 0.000 0.889 130 D CB 0.194 40.937 40.800 -0.096 0.000 1.199 130 D HN 0.175 nan 8.370 nan 0.000 0.436 131 F N 0.183 120.269 119.950 0.225 0.000 2.415 131 F HA 0.342 4.873 4.527 0.006 0.000 0.348 131 F C 0.245 176.243 175.800 0.330 0.000 1.119 131 F CA -0.939 57.252 58.000 0.318 0.000 1.069 131 F CB 1.279 40.574 39.000 0.491 0.000 1.124 131 F HN -0.126 nan 8.300 nan 0.000 0.472 132 V N 5.571 125.742 119.914 0.428 0.000 2.293 132 V HA 0.275 4.399 4.120 0.007 0.000 0.275 132 V C 0.258 176.508 176.094 0.261 0.000 1.021 132 V CA -0.778 61.706 62.300 0.308 0.000 0.815 132 V CB 0.858 32.780 31.823 0.165 0.000 1.025 132 V HN 0.575 nan 8.190 nan 0.000 0.448 133 I N 5.306 126.049 120.570 0.289 0.000 2.668 133 I HA 0.021 4.196 4.170 0.007 0.000 0.285 133 I C -0.028 176.075 176.117 -0.023 0.000 1.168 133 I CA -0.146 61.221 61.300 0.111 0.000 1.424 133 I CB 0.564 38.712 38.000 0.247 0.000 1.377 133 I HN 0.353 nan 8.210 nan 0.000 0.560 134 L N 8.257 129.344 121.223 -0.228 0.000 2.410 134 L HA 0.048 4.393 4.340 0.007 0.000 0.273 134 L C 1.318 177.938 176.870 -0.417 0.000 1.144 134 L CA 0.577 55.152 54.840 -0.442 0.000 0.863 134 L CB 0.403 41.916 42.059 -0.910 0.000 1.140 134 L HN 0.602 nan 8.230 nan 0.000 0.463 135 K N 0.078 120.334 120.400 -0.240 0.000 2.360 135 K HA 0.327 4.652 4.320 0.007 0.000 0.196 135 K C -0.032 176.564 176.600 -0.006 0.000 1.049 135 K CA -0.163 56.095 56.287 -0.047 0.000 1.049 135 K CB 0.786 33.308 32.500 0.036 0.000 0.881 135 K HN 0.465 nan 8.250 nan 0.000 0.542 136 D N -0.036 120.259 120.400 -0.174 0.000 2.738 136 D HA 0.199 4.844 4.640 0.007 0.000 0.308 136 D C -1.645 174.651 176.300 -0.007 0.000 1.311 136 D CA -0.553 53.444 54.000 -0.004 0.000 0.799 136 D CB 1.269 42.088 40.800 0.032 0.000 1.332 136 D HN 0.305 nan 8.370 nan 0.000 0.441 137 H N -1.189 117.997 119.070 0.193 0.000 2.990 137 H HA 0.661 5.223 4.556 0.009 0.000 0.343 137 H C -1.016 174.431 175.328 0.199 0.000 1.270 137 H CA -0.944 55.227 56.048 0.206 0.000 1.118 137 H CB 1.256 31.188 29.762 0.284 0.000 1.861 137 H HN 0.264 nan 8.280 nan 0.000 0.544 138 I N 2.042 122.897 120.570 0.475 0.000 2.439 138 I HA 0.111 4.286 4.170 0.007 0.000 0.285 138 I C -1.162 175.199 176.117 0.406 0.000 1.021 138 I CA -0.643 60.887 61.300 0.383 0.000 1.091 138 I CB 2.218 40.342 38.000 0.207 0.000 1.242 138 I HN 0.592 nan 8.210 nan 0.000 0.439 139 Y N 7.227 127.673 120.300 0.244 0.000 2.888 139 Y HA 0.305 4.859 4.550 0.008 0.000 0.341 139 Y C 1.023 176.973 175.900 0.084 0.000 1.241 139 Y CA -0.666 57.495 58.100 0.101 0.000 1.440 139 Y CB 0.540 39.041 38.460 0.068 0.000 1.517 139 Y HN 0.653 nan 8.280 nan 0.000 0.518 140 L N 3.724 125.061 121.223 0.189 0.000 2.013 140 L HA -0.209 4.135 4.340 0.007 0.000 0.212 140 L C -0.684 176.145 176.870 -0.069 0.000 1.073 140 L CA 1.472 56.345 54.840 0.054 0.000 0.753 140 L CB -1.726 40.369 42.059 0.060 0.000 0.890 140 L HN 0.449 nan 8.230 nan 0.000 0.432 141 P HA -0.134 nan 4.420 nan 0.000 0.216 141 P C 1.563 178.573 177.300 -0.484 0.000 1.150 141 P CA 1.713 64.684 63.100 -0.216 0.000 0.837 141 P CB -0.203 31.434 31.700 -0.105 0.000 0.786 142 G N -0.205 107.937 108.800 -1.097 0.000 2.422 142 G HA2 -0.206 3.758 3.960 0.007 0.000 0.218 142 G HA3 -0.206 3.758 3.960 0.007 0.000 0.218 142 G C 1.451 176.139 174.900 -0.353 0.000 1.146 142 G CA 0.456 44.913 45.100 -1.072 0.000 0.769 142 G HN 0.232 nan 8.290 nan 0.000 0.547 143 L N 0.543 121.645 121.223 -0.202 0.000 2.201 143 L HA 0.087 4.431 4.340 0.007 0.000 0.212 143 L C 2.594 179.423 176.870 -0.068 0.000 1.105 143 L CA 0.792 55.593 54.840 -0.065 0.000 0.775 143 L CB -0.150 41.906 42.059 -0.006 0.000 0.913 143 L HN 0.315 nan 8.230 nan 0.000 0.440 144 G N -1.298 107.441 108.800 -0.101 0.000 3.448 144 G HA2 0.257 4.221 3.960 0.007 0.000 0.261 144 G HA3 0.257 4.221 3.960 0.007 0.000 0.261 144 G C 0.692 175.549 174.900 -0.072 0.000 1.173 144 G CA -0.282 44.777 45.100 -0.068 0.000 0.835 144 G HN 0.177 nan 8.290 nan 0.000 0.534 145 L N -0.497 120.673 121.223 -0.088 0.000 4.696 145 L HA -0.117 4.227 4.340 0.007 0.000 0.398 145 L C 0.076 176.895 176.870 -0.084 0.000 0.971 145 L CA 0.286 55.085 54.840 -0.068 0.000 1.427 145 L CB -1.810 40.225 42.059 -0.039 0.000 1.965 145 L HN 0.296 nan 8.230 nan 0.000 0.593 146 N N 0.209 118.828 118.700 -0.134 0.000 2.389 146 N HA 0.167 4.912 4.740 0.007 0.000 0.260 146 N C 0.294 175.692 175.510 -0.186 0.000 1.191 146 N CA -0.076 52.899 53.050 -0.124 0.000 0.885 146 N CB 0.051 38.482 38.487 -0.093 0.000 1.162 146 N HN 0.374 nan 8.380 nan 0.000 0.512 147 N N 1.334 119.912 118.700 -0.202 0.000 2.513 147 N HA 0.022 4.766 4.740 0.007 0.000 0.268 147 N C 1.224 176.744 175.510 0.017 0.000 1.180 147 N CA -0.068 52.892 53.050 -0.150 0.000 0.948 147 N CB 0.967 39.413 38.487 -0.069 0.000 1.083 147 N HN 0.199 nan 8.380 nan 0.000 0.455 148 I N 3.669 124.329 120.570 0.149 0.000 2.657 148 I HA -0.199 3.976 4.170 0.007 0.000 0.261 148 I C 1.267 177.362 176.117 -0.037 0.000 1.212 148 I CA 0.994 62.325 61.300 0.051 0.000 1.453 148 I CB 0.252 38.282 38.000 0.050 0.000 1.092 148 I HN 0.592 nan 8.210 nan 0.000 0.452 149 L N 0.113 121.315 121.223 -0.035 0.000 2.592 149 L HA 0.124 4.468 4.340 0.007 0.000 0.227 149 L C 0.639 177.452 176.870 -0.094 0.000 1.127 149 L CA -0.356 54.413 54.840 -0.118 0.000 0.884 149 L CB 0.211 42.187 42.059 -0.139 0.000 1.065 149 L HN -0.087 nan 8.230 nan 0.000 0.457 150 V N 1.077 120.958 119.914 -0.056 0.000 2.694 150 V HA 0.387 4.511 4.120 0.007 0.000 0.306 150 V C 0.848 176.907 176.094 -0.058 0.000 1.054 150 V CA 0.851 63.122 62.300 -0.048 0.000 1.161 150 V CB 0.123 31.923 31.823 -0.037 0.000 0.916 150 V HN 0.550 nan 8.190 nan 0.000 0.490 151 G N 5.919 114.687 108.800 -0.053 0.000 2.408 151 G HA2 0.012 3.976 3.960 0.007 0.000 0.682 151 G HA3 0.012 3.976 3.960 0.007 0.000 0.682 151 G C -3.125 171.740 174.900 -0.059 0.000 1.303 151 G CA -0.986 44.084 45.100 -0.051 0.000 0.966 151 G HN 0.659 nan 8.290 nan 0.000 0.560 152 P HA 0.232 nan 4.420 nan 0.000 0.264 152 P C 0.079 177.347 177.300 -0.053 0.000 1.183 152 P CA -0.087 62.986 63.100 -0.044 0.000 0.763 152 P CB 0.386 32.070 31.700 -0.027 0.000 0.807 153 N N 2.670 121.334 118.700 -0.060 0.000 2.492 153 N HA -0.023 4.722 4.740 0.007 0.000 0.262 153 N C -0.306 175.221 175.510 0.029 0.000 1.202 153 N CA 0.100 53.126 53.050 -0.041 0.000 0.926 153 N CB 0.223 38.681 38.487 -0.047 0.000 1.078 153 N HN 0.155 nan 8.380 nan 0.000 0.454 154 Q N 2.535 122.391 119.800 0.093 0.000 2.490 154 Q HA 0.069 4.414 4.340 0.007 0.000 0.226 154 Q C 0.345 176.483 176.000 0.229 0.000 1.132 154 Q CA 0.033 55.947 55.803 0.186 0.000 0.928 154 Q CB 0.522 29.436 28.738 0.292 0.000 1.299 154 Q HN 0.726 nan 8.270 nan 0.000 0.528 155 E N 1.342 121.602 120.200 0.100 0.000 2.204 155 E HA -0.183 4.171 4.350 0.007 0.000 0.195 155 E C 1.282 177.871 176.600 -0.019 0.000 0.990 155 E CA 1.101 57.526 56.400 0.041 0.000 0.821 155 E CB 0.211 29.912 29.700 0.002 0.000 0.750 155 E HN 0.605 nan 8.360 nan 0.000 0.477 156 A N 0.122 122.896 122.820 -0.076 0.000 2.067 156 A HA -0.111 4.213 4.320 0.007 0.000 0.219 156 A C 1.565 178.919 177.584 -0.384 0.000 1.158 156 A CA 0.958 52.835 52.037 -0.266 0.000 0.661 156 A CB -0.274 18.484 19.000 -0.403 0.000 0.801 156 A HN 0.138 nan 8.150 nan 0.000 0.452 157 F N -1.280 118.673 119.950 0.005 0.000 2.383 157 F HA 0.420 4.951 4.527 0.007 0.000 0.287 157 F C 1.513 177.183 175.800 -0.217 0.000 1.069 157 F CA 0.764 58.760 58.000 -0.007 0.000 1.402 157 F CB 0.037 39.110 39.000 0.123 0.000 1.116 157 F HN 0.339 nan 8.300 nan 0.000 0.549 158 G N -1.305 107.367 108.800 -0.214 0.000 2.489 158 G HA2 0.364 4.328 3.960 0.007 0.000 0.305 158 G HA3 0.364 4.328 3.960 0.007 0.000 0.305 158 G C -1.328 173.367 174.900 -0.340 0.000 1.311 158 G CA -0.528 44.122 45.100 -0.750 0.000 0.813 158 G HN -0.151 nan 8.290 nan 0.000 0.480 159 T N -0.990 113.409 114.554 -0.259 0.000 2.899 159 T HA 0.373 4.727 4.350 0.007 0.000 0.284 159 T C 1.721 176.461 174.700 0.067 0.000 1.004 159 T CA -0.050 62.032 62.100 -0.030 0.000 1.043 159 T CB 1.288 70.154 68.868 -0.004 0.000 1.013 159 T HN 0.647 nan 8.240 nan 0.000 0.518 160 R N 1.895 122.342 120.500 -0.089 0.000 2.091 160 R HA 0.021 4.365 4.340 0.007 0.000 0.238 160 R C -0.074 175.914 176.300 -0.520 0.000 1.136 160 R CA 1.761 57.631 56.100 -0.383 0.000 0.959 160 R CB -0.346 29.527 30.300 -0.711 0.000 0.856 160 R HN 0.555 nan 8.270 nan 0.000 0.437 161 F N 1.929 121.934 119.950 0.091 0.000 2.366 161 F HA 0.436 4.967 4.527 0.007 0.000 0.357 161 F C -2.053 173.798 175.800 0.085 0.000 1.107 161 F CA -3.114 54.934 58.000 0.079 0.000 1.208 161 F CB 0.884 39.916 39.000 0.053 0.000 1.464 161 F HN -0.039 nan 8.300 nan 0.000 0.501 162 P HA 0.287 nan 4.420 nan 0.000 0.271 162 P C -0.298 177.093 177.300 0.153 0.000 1.216 162 P CA -0.259 62.946 63.100 0.176 0.000 0.776 162 P CB 0.944 32.766 31.700 0.203 0.000 0.881 163 A N 2.669 125.551 122.820 0.104 0.000 2.302 163 A HA 0.393 4.718 4.320 0.007 0.000 0.285 163 A C 0.492 178.109 177.584 0.055 0.000 1.105 163 A CA -0.507 51.576 52.037 0.077 0.000 0.816 163 A CB -0.036 18.995 19.000 0.052 0.000 1.067 163 A HN 0.627 nan 8.150 nan 0.000 0.489 164 L N 1.906 123.154 121.223 0.041 0.000 3.017 164 L HA 0.138 4.482 4.340 0.007 0.000 0.255 164 L C 0.922 177.776 176.870 -0.028 0.000 1.247 164 L CA -0.022 54.819 54.840 0.000 0.000 1.038 164 L CB 0.021 42.084 42.059 0.007 0.000 1.380 164 L HN 0.785 nan 8.230 nan 0.000 0.548 165 S N -0.721 114.976 115.700 -0.004 0.000 2.548 165 S HA 0.088 4.563 4.470 0.007 0.000 0.277 165 S C 0.931 175.527 174.600 -0.007 0.000 1.315 165 S CA -0.213 57.987 58.200 0.000 0.000 1.050 165 S CB 0.777 63.984 63.200 0.011 0.000 0.918 165 S HN 0.582 nan 8.310 nan 0.000 0.497 166 N N 0.945 119.650 118.700 0.008 0.000 2.693 166 N HA -0.287 4.457 4.740 0.007 0.000 0.249 166 N C 1.148 176.639 175.510 -0.031 0.000 1.119 166 N CA 0.429 53.487 53.050 0.013 0.000 0.717 166 N CB -1.230 37.264 38.487 0.011 0.000 1.071 166 N HN 0.902 nan 8.380 nan 0.000 0.555 167 A N -0.327 122.441 122.820 -0.088 0.000 1.917 167 A HA -0.165 4.160 4.320 0.007 0.000 0.219 167 A C 0.565 177.893 177.584 -0.427 0.000 1.182 167 A CA 1.385 53.256 52.037 -0.276 0.000 0.633 167 A CB -0.346 18.419 19.000 -0.392 0.000 0.819 167 A HN 0.492 nan 8.150 nan 0.000 0.448 168 Y N 0.996 121.294 120.300 -0.004 0.000 2.676 168 Y HA 0.232 4.784 4.550 0.004 0.000 0.338 168 Y C 0.240 176.160 175.900 0.033 0.000 1.057 168 Y CA -1.240 56.866 58.100 0.009 0.000 1.314 168 Y CB 0.161 38.620 38.460 -0.002 0.000 1.164 168 Y HN 0.276 nan 8.280 nan 0.000 0.509 169 D N 4.277 124.740 120.400 0.104 0.000 2.661 169 D HA -0.120 4.524 4.640 0.007 0.000 0.244 169 D C 1.315 177.677 176.300 0.104 0.000 1.196 169 D CA 0.229 54.273 54.000 0.075 0.000 0.881 169 D CB 0.779 41.605 40.800 0.044 0.000 1.141 169 D HN 0.779 nan 8.370 nan 0.000 0.530 170 R N 3.344 123.893 120.500 0.081 0.000 2.127 170 R HA -0.167 4.177 4.340 0.007 0.000 0.238 170 R C 0.780 177.116 176.300 0.059 0.000 1.134 170 R CA 1.058 57.205 56.100 0.080 0.000 0.975 170 R CB -0.046 30.289 30.300 0.060 0.000 0.865 170 R HN 0.314 nan 8.270 nan 0.000 0.447 171 D N 1.385 121.806 120.400 0.035 0.000 2.123 171 D HA -0.066 4.579 4.640 0.007 0.000 0.200 171 D C 2.191 178.484 176.300 -0.013 0.000 0.976 171 D CA 1.069 55.074 54.000 0.008 0.000 0.831 171 D CB -0.157 40.640 40.800 -0.005 0.000 0.974 171 D HN 0.239 nan 8.370 nan 0.000 0.469 172 L N 0.540 121.756 121.223 -0.013 0.000 2.046 172 L HA -0.134 4.211 4.340 0.007 0.000 0.208 172 L C 2.641 179.474 176.870 -0.062 0.000 1.077 172 L CA 1.080 55.867 54.840 -0.090 0.000 0.747 172 L CB -0.328 41.703 42.059 -0.048 0.000 0.896 172 L HN -0.031 nan 8.230 nan 0.000 0.432 173 R N 0.211 120.786 120.500 0.125 0.000 2.073 173 R HA -0.207 4.137 4.340 0.007 0.000 0.234 173 R C 2.362 178.736 176.300 0.124 0.000 1.134 173 R CA 1.528 57.755 56.100 0.211 0.000 0.952 173 R CB -0.293 30.131 30.300 0.208 0.000 0.850 173 R HN 0.296 nan 8.270 nan 0.000 0.433 174 K N 0.880 121.321 120.400 0.069 0.000 2.009 174 K HA -0.193 4.131 4.320 0.007 0.000 0.210 174 K C 2.132 178.744 176.600 0.020 0.000 1.049 174 K CA 1.369 57.684 56.287 0.045 0.000 0.929 174 K CB -0.203 32.312 32.500 0.025 0.000 0.714 174 K HN 0.021 nan 8.250 nan 0.000 0.440 175 L N 1.115 122.322 121.223 -0.028 0.000 2.042 175 L HA -0.141 4.204 4.340 0.007 0.000 0.210 175 L C 2.226 179.066 176.870 -0.049 0.000 1.076 175 L CA 2.197 56.999 54.840 -0.064 0.000 0.749 175 L CB -0.834 41.148 42.059 -0.129 0.000 0.893 175 L HN 0.266 nan 8.230 nan 0.000 0.432 176 A N -1.038 121.723 122.820 -0.099 0.000 1.883 176 A HA -0.180 4.145 4.320 0.007 0.000 0.217 176 A C 2.271 180.094 177.584 0.398 0.000 1.186 176 A CA 2.279 54.329 52.037 0.023 0.000 0.624 176 A CB -1.226 17.696 19.000 -0.130 0.000 0.822 176 A HN 0.325 nan 8.150 nan 0.000 0.444 177 V N -0.104 119.965 119.914 0.259 0.000 2.343 177 V HA -0.325 3.799 4.120 0.007 0.000 0.247 177 V C 2.657 178.773 176.094 0.037 0.000 1.051 177 V CA 2.315 64.718 62.300 0.171 0.000 1.036 177 V CB -0.968 30.928 31.823 0.122 0.000 0.654 177 V HN 0.656 nan 8.190 nan 0.000 0.451 178 Q N -0.577 119.239 119.800 0.027 0.000 2.050 178 Q HA -0.158 4.187 4.340 0.007 0.000 0.202 178 Q C 2.367 178.336 176.000 -0.051 0.000 0.980 178 Q CA 1.779 57.569 55.803 -0.022 0.000 0.840 178 Q CB -0.362 28.367 28.738 -0.014 0.000 0.898 178 Q HN 0.525 nan 8.270 nan 0.000 0.424 179 V N 1.089 121.007 119.914 0.007 0.000 2.287 179 V HA -0.316 3.809 4.120 0.007 0.000 0.248 179 V C 2.280 178.247 176.094 -0.213 0.000 1.053 179 V CA 1.914 64.221 62.300 0.011 0.000 1.027 179 V CB -1.026 30.902 31.823 0.175 0.000 0.646 179 V HN 0.435 nan 8.190 nan 0.000 0.447 180 A N -0.622 121.966 122.820 -0.387 0.000 1.902 180 A HA -0.216 4.108 4.320 0.007 0.000 0.217 180 A C 2.206 179.231 177.584 -0.932 0.000 1.181 180 A CA 1.720 52.959 52.037 -1.330 0.000 0.623 180 A CB -0.440 17.860 19.000 -1.167 0.000 0.818 180 A HN 0.540 nan 8.150 nan 0.000 0.443 181 E N 0.120 120.058 120.200 -0.436 0.000 2.038 181 E HA -0.235 4.119 4.350 0.007 0.000 0.195 181 E C 2.011 178.475 176.600 -0.227 0.000 1.000 181 E CA 1.723 57.960 56.400 -0.272 0.000 0.803 181 E CB -0.466 29.146 29.700 -0.147 0.000 0.750 181 E HN 0.986 nan 8.360 nan 0.000 0.448 182 E N 0.203 120.291 120.200 -0.187 0.000 2.358 182 E HA -0.078 4.276 4.350 0.007 0.000 0.195 182 E C 0.888 177.427 176.600 -0.103 0.000 1.010 182 E CA 0.723 57.056 56.400 -0.112 0.000 0.856 182 E CB -0.222 29.437 29.700 -0.067 0.000 0.795 182 E HN 0.100 nan 8.360 nan 0.000 0.504 183 N N 0.038 118.629 118.700 -0.183 0.000 2.276 183 N HA 0.174 4.918 4.740 0.007 0.000 0.212 183 N C 0.434 175.947 175.510 0.005 0.000 1.127 183 N CA 0.504 53.520 53.050 -0.056 0.000 0.834 183 N CB 1.266 39.793 38.487 0.066 0.000 1.014 183 N HN 0.358 nan 8.380 nan 0.000 0.491 184 G N 0.765 109.505 108.800 -0.101 0.000 2.159 184 G HA2 -0.291 3.674 3.960 0.007 0.000 0.256 184 G HA3 -0.291 3.674 3.960 0.007 0.000 0.256 184 G C 0.317 175.254 174.900 0.062 0.000 0.977 184 G CA 0.502 45.600 45.100 -0.003 0.000 0.652 184 G HN 0.499 nan 8.290 nan 0.000 0.531 185 F N -1.006 118.896 119.950 -0.081 0.000 2.764 185 F HA 0.598 5.133 4.527 0.012 0.000 0.310 185 F C 1.431 177.157 175.800 -0.123 0.000 1.124 185 F CA -0.043 57.904 58.000 -0.088 0.000 1.252 185 F CB -0.106 38.850 39.000 -0.075 0.000 1.010 185 F HN 0.078 nan 8.300 nan 0.000 0.518 186 G N 1.944 110.569 108.800 -0.292 0.000 2.479 186 G HA2 -0.324 3.641 3.960 0.007 0.000 0.220 186 G HA3 -0.324 3.641 3.960 0.007 0.000 0.220 186 G C 1.517 176.352 174.900 -0.108 0.000 1.115 186 G CA 1.043 46.001 45.100 -0.236 0.000 0.757 186 G HN 0.582 nan 8.290 nan 0.000 0.560 187 N N 0.683 119.354 118.700 -0.050 0.000 2.459 187 N HA -0.022 4.722 4.740 0.007 0.000 0.181 187 N C 1.881 177.392 175.510 0.000 0.000 1.046 187 N CA 0.540 53.569 53.050 -0.035 0.000 0.904 187 N CB -0.261 38.223 38.487 -0.005 0.000 0.964 187 N HN 0.384 nan 8.380 nan 0.000 0.444 188 L N 0.602 121.874 121.223 0.082 0.000 2.477 188 L HA 0.214 4.558 4.340 0.007 0.000 0.220 188 L C 0.288 177.323 176.870 0.275 0.000 1.106 188 L CA 0.003 54.939 54.840 0.160 0.000 0.851 188 L CB 0.333 42.501 42.059 0.182 0.000 0.994 188 L HN -0.082 nan 8.230 nan 0.000 0.462 189 V N 0.640 120.652 119.914 0.162 0.000 2.383 189 V HA 0.254 4.378 4.120 0.007 0.000 0.275 189 V C -0.074 176.079 176.094 0.099 0.000 1.036 189 V CA -0.499 61.951 62.300 0.249 0.000 0.889 189 V CB 0.816 32.703 31.823 0.107 0.000 0.985 189 V HN 0.179 nan 8.190 nan 0.000 0.459 190 H N 3.386 122.586 119.070 0.216 0.000 2.812 190 H HA 0.615 5.176 4.556 0.009 0.000 0.355 190 H C -1.024 174.414 175.328 0.184 0.000 1.207 190 H CA -0.947 55.196 56.048 0.159 0.000 1.217 190 H CB 2.436 32.269 29.762 0.119 0.000 1.874 190 H HN 0.550 nan 8.280 nan 0.000 0.581 191 Q N 0.125 120.084 119.800 0.265 0.000 2.394 191 Q HA 0.595 4.939 4.340 0.007 0.000 0.273 191 Q C -0.575 175.509 176.000 0.140 0.000 1.089 191 Q CA -1.027 54.886 55.803 0.182 0.000 0.812 191 Q CB 3.285 32.108 28.738 0.142 0.000 1.353 191 Q HN 0.879 nan 8.270 nan 0.000 0.438 192 G N -0.093 108.758 108.800 0.084 0.000 2.550 192 G HA2 0.445 4.410 3.960 0.007 0.000 0.293 192 G HA3 0.445 4.410 3.960 0.007 0.000 0.293 192 G C -1.609 173.307 174.900 0.026 0.000 1.402 192 G CA -0.534 44.604 45.100 0.063 0.000 0.784 192 G HN 0.338 nan 8.290 nan 0.000 0.482 193 V N 0.683 120.622 119.914 0.042 0.000 2.407 193 V HA 0.422 4.546 4.120 0.007 0.000 0.278 193 V C -0.743 175.411 176.094 0.101 0.000 1.037 193 V CA -0.520 61.814 62.300 0.056 0.000 0.900 193 V CB 1.061 32.921 31.823 0.061 0.000 0.983 193 V HN 0.649 nan 8.190 nan 0.000 0.459 194 Y N 5.044 125.339 120.300 -0.009 0.000 2.328 194 Y HA 0.626 5.179 4.550 0.006 0.000 0.337 194 Y C -0.254 175.696 175.900 0.084 0.000 1.008 194 Y CA -0.529 57.583 58.100 0.021 0.000 1.129 194 Y CB 1.684 40.132 38.460 -0.020 0.000 1.185 194 Y HN 0.452 nan 8.280 nan 0.000 0.476 195 V N 8.857 128.631 119.914 -0.234 0.000 2.483 195 V HA 0.391 4.515 4.120 0.007 0.000 0.295 195 V C -0.459 175.470 176.094 -0.275 0.000 1.035 195 V CA -0.901 61.342 62.300 -0.095 0.000 0.896 195 V CB 1.367 33.164 31.823 -0.043 0.000 0.986 195 V HN 0.959 nan 8.190 nan 0.000 0.447 196 M N 6.410 126.052 119.600 0.071 0.000 2.120 196 M HA 0.404 4.888 4.480 0.007 0.000 0.354 196 M C -0.396 175.959 176.300 0.091 0.000 1.287 196 M CA -0.185 55.204 55.300 0.149 0.000 1.103 196 M CB 0.504 33.305 32.600 0.336 0.000 1.623 196 M HN 0.811 nan 8.290 nan 0.000 0.471 197 N N 3.720 122.448 118.700 0.047 0.000 2.437 197 N HA 0.318 5.062 4.740 0.007 0.000 0.259 197 N C 0.953 176.519 175.510 0.094 0.000 0.983 197 N CA 0.148 53.226 53.050 0.047 0.000 0.937 197 N CB 1.460 39.948 38.487 0.003 0.000 1.122 197 N HN 0.829 nan 8.380 nan 0.000 0.499 198 G N 2.609 111.471 108.800 0.102 0.000 2.545 198 G HA2 0.002 3.966 3.960 0.007 0.000 0.222 198 G HA3 0.002 3.966 3.960 0.007 0.000 0.222 198 G C 0.843 175.835 174.900 0.154 0.000 1.126 198 G CA 0.928 46.108 45.100 0.133 0.000 0.754 198 G HN 1.190 nan 8.290 nan 0.000 0.583 199 G N -0.375 108.457 108.800 0.054 0.000 2.681 199 G HA2 -0.065 3.899 3.960 0.007 0.000 0.220 199 G HA3 -0.065 3.899 3.960 0.007 0.000 0.220 199 G C -1.209 173.662 174.900 -0.048 0.000 1.353 199 G CA 0.199 45.267 45.100 -0.053 0.000 0.872 199 G HN 0.522 nan 8.290 nan 0.000 0.557 200 P HA 0.295 nan 4.420 nan 0.000 0.262 200 P C 0.524 177.545 177.300 -0.466 0.000 1.304 200 P CA 0.036 62.839 63.100 -0.495 0.000 0.859 200 P CB -0.078 31.278 31.700 -0.573 0.000 1.310 201 C N 0.869 120.004 119.300 -0.274 0.000 2.653 201 C HA 0.163 4.628 4.460 0.007 0.000 0.421 201 C C 1.097 175.942 174.990 -0.241 0.000 1.334 201 C CA -0.238 58.648 59.018 -0.219 0.000 1.885 201 C CB -1.395 26.289 27.740 -0.092 0.000 2.645 201 C HN 0.254 nan 8.230 nan 0.000 0.601 202 Y N 1.098 121.344 120.300 -0.090 0.000 2.511 202 Y HA 0.130 4.684 4.550 0.007 0.000 0.347 202 Y C 1.065 176.935 175.900 -0.051 0.000 1.257 202 Y CA 0.098 58.158 58.100 -0.067 0.000 1.469 202 Y CB 0.451 38.878 38.460 -0.054 0.000 1.353 202 Y HN 0.598 nan 8.280 nan 0.000 0.617 203 E N 0.462 120.748 120.200 0.143 0.000 2.383 203 E HA 0.105 4.460 4.350 0.007 0.000 0.264 203 E C -0.014 176.615 176.600 0.049 0.000 1.050 203 E CA -0.275 56.161 56.400 0.059 0.000 0.896 203 E CB 0.321 30.042 29.700 0.035 0.000 0.982 203 E HN 0.524 nan 8.360 nan 0.000 0.424 204 T N -0.082 114.488 114.554 0.025 0.000 2.813 204 T HA 0.133 4.487 4.350 0.007 0.000 0.297 204 T C -1.769 172.934 174.700 0.006 0.000 1.036 204 T CA -1.463 60.646 62.100 0.014 0.000 1.044 204 T CB 0.705 69.577 68.868 0.008 0.000 0.993 204 T HN 0.141 nan 8.240 nan 0.000 0.535 205 P HA -0.039 nan 4.420 nan 0.000 0.215 205 P C 1.692 178.990 177.300 -0.004 0.000 1.153 205 P CA 1.549 64.645 63.100 -0.006 0.000 0.853 205 P CB -0.346 31.349 31.700 -0.009 0.000 0.788 206 A N -0.131 122.687 122.820 -0.002 0.000 1.933 206 A HA -0.234 4.090 4.320 0.007 0.000 0.218 206 A C 2.131 179.714 177.584 -0.000 0.000 1.175 206 A CA 1.694 53.730 52.037 -0.001 0.000 0.628 206 A CB -1.189 17.811 19.000 -0.001 0.000 0.814 206 A HN 0.187 nan 8.150 nan 0.000 0.444 207 E N -0.894 119.307 120.200 0.001 0.000 2.072 207 E HA -0.163 4.191 4.350 0.007 0.000 0.191 207 E C 2.050 178.650 176.600 -0.001 0.000 0.985 207 E CA 1.263 57.664 56.400 0.002 0.000 0.801 207 E CB -0.342 29.360 29.700 0.004 0.000 0.750 207 E HN 0.684 nan 8.360 nan 0.000 0.452 208 C N 0.425 119.723 119.300 -0.003 0.000 2.429 208 C HA -0.102 4.363 4.460 0.007 0.000 0.277 208 C C 2.840 177.825 174.990 -0.008 0.000 1.262 208 C CA 1.100 60.113 59.018 -0.008 0.000 1.733 208 C CB -0.918 26.815 27.740 -0.011 0.000 2.010 208 C HN 0.511 nan 8.230 nan 0.000 0.483 209 T N 1.072 115.622 114.554 -0.006 0.000 2.708 209 T HA -0.265 4.089 4.350 0.007 0.000 0.266 209 T C 1.826 176.525 174.700 -0.001 0.000 1.037 209 T CA 1.880 63.977 62.100 -0.004 0.000 1.146 209 T CB -0.396 68.470 68.868 -0.004 0.000 0.865 209 T HN 0.624 nan 8.240 nan 0.000 0.435 210 M N 0.646 120.246 119.600 0.000 0.000 2.080 210 M HA -0.073 4.412 4.480 0.007 0.000 0.260 210 M C 2.033 178.336 176.300 0.004 0.000 1.068 210 M CA 1.703 57.005 55.300 0.003 0.000 1.109 210 M CB -0.352 32.250 32.600 0.004 0.000 1.342 210 M HN 0.218 nan 8.290 nan 0.000 0.405 211 L N 0.204 121.427 121.223 0.000 0.000 2.017 211 L HA -0.228 4.116 4.340 0.007 0.000 0.208 211 L C 2.561 179.431 176.870 -0.001 0.000 1.073 211 L CA 0.798 55.638 54.840 -0.001 0.000 0.745 211 L CB -0.946 41.105 42.059 -0.014 0.000 0.894 211 L HN 0.395 nan 8.230 nan 0.000 0.432 212 L N 0.482 121.702 121.223 -0.004 0.000 1.989 212 L HA -0.239 4.105 4.340 0.007 0.000 0.211 212 L C 2.219 179.093 176.870 0.005 0.000 1.071 212 L CA 1.898 56.737 54.840 -0.002 0.000 0.749 212 L CB -0.831 41.225 42.059 -0.005 0.000 0.890 212 L HN 0.258 nan 8.230 nan 0.000 0.431 213 N N -0.760 117.943 118.700 0.006 0.000 2.289 213 N HA -0.147 4.598 4.740 0.007 0.000 0.184 213 N C 1.725 177.243 175.510 0.014 0.000 1.016 213 N CA 1.432 54.488 53.050 0.009 0.000 0.872 213 N CB -0.331 38.161 38.487 0.008 0.000 0.973 213 N HN 0.465 nan 8.380 nan 0.000 0.433 214 M N -0.794 118.816 119.600 0.016 0.000 2.630 214 M HA 0.047 4.532 4.480 0.007 0.000 0.254 214 M C 0.794 177.110 176.300 0.028 0.000 1.092 214 M CA 0.699 56.013 55.300 0.023 0.000 1.087 214 M CB 0.115 32.731 32.600 0.027 0.000 1.453 214 M HN 0.263 nan 8.290 nan 0.000 0.509 215 G N 0.159 108.973 108.800 0.023 0.000 2.131 215 G HA2 -0.188 3.776 3.960 0.007 0.000 0.201 215 G HA3 -0.188 3.776 3.960 0.007 0.000 0.201 215 G C -0.199 174.718 174.900 0.029 0.000 1.000 215 G CA -0.545 44.571 45.100 0.027 0.000 0.680 215 G HN 0.456 nan 8.290 nan 0.000 0.514 216 C N 0.808 120.120 119.300 0.020 0.000 2.388 216 C HA 0.574 5.038 4.460 0.007 0.000 0.362 216 C C 1.344 176.335 174.990 0.002 0.000 1.266 216 C CA -0.316 58.710 59.018 0.013 0.000 2.028 216 C CB 1.112 28.849 27.740 -0.004 0.000 2.440 216 C HN 0.487 nan 8.230 nan 0.000 0.547 217 D N 0.450 120.853 120.400 0.005 0.000 2.323 217 D HA 0.082 4.726 4.640 0.007 0.000 0.218 217 D C 0.386 176.673 176.300 -0.021 0.000 0.973 217 D CA 1.114 55.114 54.000 -0.001 0.000 0.890 217 D CB 0.561 41.374 40.800 0.021 0.000 1.011 217 D HN 0.539 nan 8.370 nan 0.000 0.499 218 V N -1.395 118.499 119.914 -0.033 0.000 3.049 218 V HA 0.677 4.801 4.120 0.007 0.000 0.309 218 V C -0.715 175.242 176.094 -0.228 0.000 1.148 218 V CA -1.047 61.212 62.300 -0.068 0.000 0.990 218 V CB 2.633 34.470 31.823 0.023 0.000 1.039 218 V HN -0.181 nan 8.190 nan 0.000 0.430 219 V N 2.260 122.029 119.914 -0.243 0.000 2.588 219 V HA 1.030 5.154 4.120 0.007 0.000 0.304 219 V C 0.242 176.144 176.094 -0.319 0.000 1.042 219 V CA 0.825 62.907 62.300 -0.363 0.000 0.877 219 V CB 1.405 33.130 31.823 -0.163 0.000 0.996 219 V HN 1.681 nan 8.190 nan 0.000 0.425 220 G N 4.491 113.002 108.800 -0.482 0.000 2.788 220 G HA2 0.552 4.517 3.960 0.007 0.000 0.293 220 G HA3 0.552 4.517 3.960 0.007 0.000 0.293 220 G C -0.620 174.357 174.900 0.127 0.000 1.392 220 G CA -0.653 44.440 45.100 -0.012 0.000 0.810 220 G HN 0.679 nan 8.290 nan 0.000 0.508 221 M N 0.976 120.735 119.600 0.265 0.000 2.496 221 M HA 0.302 4.786 4.480 0.007 0.000 0.330 221 M C 0.511 177.044 176.300 0.388 0.000 1.133 221 M CA -0.261 55.217 55.300 0.297 0.000 0.964 221 M CB 0.831 33.600 32.600 0.282 0.000 1.401 221 M HN 0.548 nan 8.290 nan 0.000 0.520 222 S N -2.300 113.645 115.700 0.408 0.000 2.840 222 S HA 0.733 5.208 4.470 0.007 0.000 0.307 222 S C 0.486 175.159 174.600 0.121 0.000 1.180 222 S CA 0.278 58.663 58.200 0.307 0.000 0.846 222 S CB 2.066 65.501 63.200 0.392 0.000 1.233 222 S HN 0.242 nan 8.310 nan 0.000 0.548 223 T N 0.849 115.399 114.554 -0.007 0.000 13.126 223 T HA -0.234 4.120 4.350 0.007 0.000 0.416 223 T C 1.308 175.882 174.700 -0.209 0.000 1.468 223 T CA 1.395 63.407 62.100 -0.147 0.000 2.402 223 T CB -2.249 66.420 68.868 -0.332 0.000 2.777 223 T HN 0.725 nan 8.240 nan 0.000 0.620 224 I N 2.534 122.934 120.570 -0.283 0.000 2.151 224 I HA -0.165 4.009 4.170 0.007 0.000 0.243 224 I C -0.652 175.128 176.117 -0.563 0.000 1.080 224 I CA 2.328 63.314 61.300 -0.523 0.000 1.339 224 I CB -1.441 36.086 38.000 -0.787 0.000 1.039 224 I HN 0.367 nan 8.210 nan 0.000 0.409 225 P HA -0.168 nan 4.420 nan 0.000 0.215 225 P C 1.312 178.503 177.300 -0.181 0.000 1.157 225 P CA 1.522 64.485 63.100 -0.228 0.000 0.868 225 P CB -0.001 31.669 31.700 -0.050 0.000 0.788 226 E N -0.765 119.342 120.200 -0.155 0.000 2.110 226 E HA -0.112 4.243 4.350 0.007 0.000 0.193 226 E C 2.012 178.534 176.600 -0.130 0.000 0.988 226 E CA 0.895 57.218 56.400 -0.129 0.000 0.804 226 E CB -1.150 28.489 29.700 -0.101 0.000 0.745 226 E HN 0.008 nan 8.360 nan 0.000 0.458 227 V N 0.315 120.134 119.914 -0.157 0.000 2.343 227 V HA -0.222 3.902 4.120 0.007 0.000 0.247 227 V C 2.172 178.182 176.094 -0.141 0.000 1.051 227 V CA 1.268 63.474 62.300 -0.158 0.000 1.036 227 V CB -0.321 31.404 31.823 -0.164 0.000 0.654 227 V HN 0.155 nan 8.190 nan 0.000 0.451 228 V N -0.219 119.602 119.914 -0.155 0.000 2.358 228 V HA -0.214 3.911 4.120 0.007 0.000 0.246 228 V C 2.292 178.369 176.094 -0.028 0.000 1.047 228 V CA 1.664 63.919 62.300 -0.075 0.000 1.035 228 V CB -0.425 31.342 31.823 -0.093 0.000 0.658 228 V HN 0.385 nan 8.190 nan 0.000 0.452 229 I N 0.472 120.999 120.570 -0.072 0.000 2.315 229 I HA -0.183 3.991 4.170 0.007 0.000 0.248 229 I C 2.678 178.788 176.117 -0.012 0.000 1.117 229 I CA 1.847 63.110 61.300 -0.061 0.000 1.404 229 I CB -1.588 36.330 38.000 -0.137 0.000 1.071 229 I HN 0.306 nan 8.210 nan 0.000 0.419 230 A N 0.944 123.737 122.820 -0.044 0.000 1.877 230 A HA -0.187 4.138 4.320 0.007 0.000 0.216 230 A C 2.377 179.954 177.584 -0.012 0.000 1.186 230 A CA 1.232 53.250 52.037 -0.032 0.000 0.620 230 A CB -0.404 18.562 19.000 -0.058 0.000 0.822 230 A HN 0.218 nan 8.150 nan 0.000 0.443 231 R N -0.680 119.804 120.500 -0.027 0.000 2.081 231 R HA -0.134 4.211 4.340 0.007 0.000 0.235 231 R C 2.148 178.469 176.300 0.035 0.000 1.131 231 R CA 1.550 57.639 56.100 -0.019 0.000 0.960 231 R CB -1.358 28.915 30.300 -0.045 0.000 0.856 231 R HN 0.851 nan 8.270 nan 0.000 0.436 232 H N 0.699 119.758 119.070 -0.019 0.000 2.353 232 H HA -0.140 4.421 4.556 0.007 0.000 0.298 232 H C 1.324 176.673 175.328 0.035 0.000 1.103 232 H CA 2.067 58.119 56.048 0.007 0.000 1.293 232 H CB 0.152 29.913 29.762 -0.003 0.000 1.372 232 H HN 0.352 nan 8.280 nan 0.000 0.501 233 C N -0.373 118.961 119.300 0.056 0.000 2.559 233 C HA 0.558 5.023 4.460 0.007 0.000 0.300 233 C C 1.602 176.604 174.990 0.020 0.000 1.288 233 C CA 0.224 59.276 59.018 0.058 0.000 1.699 233 C CB -0.784 27.094 27.740 0.229 0.000 1.819 233 C HN 0.756 nan 8.230 nan 0.000 0.600 234 G N 1.367 110.160 108.800 -0.012 0.000 2.147 234 G HA2 -0.227 3.738 3.960 0.007 0.000 0.244 234 G HA3 -0.227 3.738 3.960 0.007 0.000 0.244 234 G C -0.188 174.707 174.900 -0.008 0.000 1.005 234 G CA 0.259 45.348 45.100 -0.017 0.000 0.713 234 G HN 0.735 nan 8.290 nan 0.000 0.515 235 I N 0.798 121.366 120.570 -0.003 0.000 2.441 235 I HA 0.183 4.357 4.170 0.007 0.000 0.287 235 I C 1.056 177.157 176.117 -0.026 0.000 1.049 235 I CA -0.365 60.931 61.300 -0.008 0.000 1.381 235 I CB 0.930 38.928 38.000 -0.003 0.000 1.409 235 I HN 0.187 nan 8.210 nan 0.000 0.523 236 Q N 4.362 124.148 119.800 -0.023 0.000 2.327 236 Q HA 0.371 4.716 4.340 0.007 0.000 0.254 236 Q C -0.945 175.039 176.000 -0.026 0.000 0.952 236 Q CA -0.304 55.483 55.803 -0.028 0.000 0.884 236 Q CB 1.872 30.598 28.738 -0.019 0.000 1.224 236 Q HN 0.413 nan 8.270 nan 0.000 0.422 237 V N 3.399 123.291 119.914 -0.037 0.000 2.495 237 V HA 0.431 4.555 4.120 0.007 0.000 0.298 237 V C -1.010 175.141 176.094 0.096 0.000 1.031 237 V CA -0.693 61.592 62.300 -0.025 0.000 0.871 237 V CB 1.199 32.925 31.823 -0.161 0.000 0.988 237 V HN 0.627 nan 8.190 nan 0.000 0.432 238 F N 4.270 124.184 119.950 -0.060 0.000 2.482 238 F HA 0.847 5.377 4.527 0.004 0.000 0.331 238 F C -0.027 175.758 175.800 -0.024 0.000 1.115 238 F CA -0.357 57.603 58.000 -0.066 0.000 0.955 238 F CB 1.400 40.258 39.000 -0.237 0.000 1.136 238 F HN 0.592 nan 8.300 nan 0.000 0.452 239 A N 5.377 127.757 122.820 -0.733 0.000 2.455 239 A HA 0.784 5.108 4.320 0.007 0.000 0.300 239 A C -2.025 175.158 177.584 -0.668 0.000 1.040 239 A CA -0.661 51.057 52.037 -0.532 0.000 0.697 239 A CB 1.612 20.552 19.000 -0.099 0.000 1.265 239 A HN 0.640 nan 8.150 nan 0.000 0.407 240 V N 1.229 120.910 119.914 -0.389 0.000 2.638 240 V HA 0.545 4.670 4.120 0.007 0.000 0.306 240 V C 0.157 176.298 176.094 0.078 0.000 1.052 240 V CA -0.632 61.596 62.300 -0.121 0.000 0.885 240 V CB 1.952 33.802 31.823 0.046 0.000 0.999 240 V HN 0.844 nan 8.190 nan 0.000 0.424 241 S N 4.210 120.002 115.700 0.154 0.000 2.475 241 S HA 0.580 5.054 4.470 0.007 0.000 0.281 241 S C -0.401 174.371 174.600 0.287 0.000 1.198 241 S CA -0.333 58.000 58.200 0.221 0.000 1.063 241 S CB 1.126 64.484 63.200 0.263 0.000 0.972 241 S HN 0.609 nan 8.310 nan 0.000 0.486 242 L N 5.409 126.789 121.223 0.262 0.000 2.290 242 L HA 0.392 4.736 4.340 0.007 0.000 0.284 242 L C -0.467 176.457 176.870 0.090 0.000 1.078 242 L CA -0.079 54.880 54.840 0.198 0.000 0.815 242 L CB 0.767 42.932 42.059 0.177 0.000 1.162 242 L HN 0.420 nan 8.230 nan 0.000 0.435 243 V N 5.485 125.406 119.914 0.011 0.000 2.364 243 V HA 0.055 4.180 4.120 0.007 0.000 0.252 243 V C 1.376 177.447 176.094 -0.039 0.000 1.075 243 V CA 0.720 63.008 62.300 -0.019 0.000 1.033 243 V CB -0.255 31.527 31.823 -0.068 0.000 1.116 243 V HN 1.022 nan 8.190 nan 0.000 0.488 244 T N 0.404 114.954 114.554 -0.007 0.000 3.100 244 T HA 0.106 4.460 4.350 0.007 0.000 0.253 244 T C 0.545 175.217 174.700 -0.046 0.000 1.118 244 T CA 0.019 62.106 62.100 -0.022 0.000 1.058 244 T CB -0.212 68.662 68.868 0.010 0.000 0.953 244 T HN 0.713 nan 8.240 nan 0.000 0.515 245 N N 0.327 118.996 118.700 -0.051 0.000 2.710 245 N HA 0.182 4.926 4.740 0.007 0.000 0.257 245 N C -1.739 173.728 175.510 -0.072 0.000 1.140 245 N CA -0.815 52.188 53.050 -0.079 0.000 0.953 245 N CB 0.923 39.336 38.487 -0.124 0.000 1.664 245 N HN -0.086 nan 8.380 nan 0.000 0.497 246 I N 1.539 122.063 120.570 -0.077 0.000 2.396 246 I HA 0.124 4.298 4.170 0.007 0.000 0.289 246 I C 0.832 176.907 176.117 -0.070 0.000 1.056 246 I CA -0.157 61.102 61.300 -0.067 0.000 1.365 246 I CB 0.390 38.353 38.000 -0.061 0.000 1.407 246 I HN 0.452 nan 8.210 nan 0.000 0.509 247 S N 5.464 121.129 115.700 -0.058 0.000 2.549 247 S HA 0.169 4.643 4.470 0.007 0.000 0.286 247 S C 0.257 174.827 174.600 -0.049 0.000 1.314 247 S CA -0.533 57.635 58.200 -0.053 0.000 1.062 247 S CB 0.797 63.975 63.200 -0.037 0.000 0.865 247 S HN 0.355 nan 8.310 nan 0.000 0.498 248 V N 5.627 125.510 119.914 -0.051 0.000 2.368 248 V HA 0.149 4.273 4.120 0.007 0.000 0.266 248 V C 0.946 177.023 176.094 -0.029 0.000 1.045 248 V CA -0.108 62.166 62.300 -0.042 0.000 0.899 248 V CB 0.491 32.285 31.823 -0.049 0.000 1.006 248 V HN 0.829 nan 8.190 nan 0.000 0.470 249 L N 1.948 123.157 121.223 -0.024 0.000 2.477 249 L HA 0.264 4.608 4.340 0.007 0.000 0.220 249 L C 0.683 177.544 176.870 -0.014 0.000 1.106 249 L CA 0.308 55.138 54.840 -0.017 0.000 0.851 249 L CB 0.065 42.115 42.059 -0.015 0.000 0.994 249 L HN 0.597 nan 8.230 nan 0.000 0.462 250 D N 0.295 120.685 120.400 -0.017 0.000 2.317 250 D HA 0.076 4.720 4.640 0.007 0.000 0.234 250 D C 0.749 177.041 176.300 -0.015 0.000 1.112 250 D CA -0.072 53.919 54.000 -0.015 0.000 0.840 250 D CB 2.167 42.958 40.800 -0.015 0.000 1.078 250 D HN -0.208 nan 8.370 nan 0.000 0.486 251 V N 4.392 124.299 119.914 -0.011 0.000 2.913 251 V HA -0.103 4.022 4.120 0.007 0.000 0.260 251 V C 1.394 177.482 176.094 -0.011 0.000 1.098 251 V CA 1.493 63.787 62.300 -0.010 0.000 1.121 251 V CB -0.213 31.606 31.823 -0.007 0.000 0.714 251 V HN 0.512 nan 8.190 nan 0.000 0.487 252 E N 0.140 120.333 120.200 -0.011 0.000 2.371 252 E HA 0.054 4.408 4.350 0.007 0.000 0.194 252 E C 1.310 177.902 176.600 -0.014 0.000 1.012 252 E CA 0.330 56.723 56.400 -0.011 0.000 0.860 252 E CB -0.114 29.580 29.700 -0.010 0.000 0.811 252 E HN 0.541 nan 8.360 nan 0.000 0.502 253 S N 1.133 116.823 115.700 -0.017 0.000 2.572 253 S HA -0.000 4.474 4.470 0.007 0.000 0.279 253 S C 0.596 175.182 174.600 -0.022 0.000 1.341 253 S CA -0.450 57.738 58.200 -0.020 0.000 1.043 253 S CB 0.803 63.988 63.200 -0.024 0.000 0.887 253 S HN -0.115 nan 8.310 nan 0.000 0.516 254 D N 2.103 122.489 120.400 -0.023 0.000 2.249 254 D HA 0.141 4.785 4.640 0.007 0.000 0.205 254 D C 0.373 176.653 176.300 -0.033 0.000 0.962 254 D CA 0.408 54.393 54.000 -0.025 0.000 0.860 254 D CB -0.155 40.632 40.800 -0.022 0.000 0.955 254 D HN 0.506 nan 8.370 nan 0.000 0.505 255 L N 1.607 122.807 121.223 -0.037 0.000 2.525 255 L HA 0.070 4.414 4.340 0.007 0.000 0.278 255 L C 0.699 177.532 176.870 -0.061 0.000 1.218 255 L CA 0.478 55.288 54.840 -0.049 0.000 0.878 255 L CB 0.055 42.084 42.059 -0.050 0.000 1.127 255 L HN -0.004 nan 8.230 nan 0.000 0.492 256 K N 2.331 122.682 120.400 -0.081 0.000 2.556 256 K HA 0.699 5.024 4.320 0.007 0.000 0.274 256 K C -2.961 173.532 176.600 -0.179 0.000 0.966 256 K CA -1.856 54.366 56.287 -0.109 0.000 0.865 256 K CB 1.303 33.755 32.500 -0.079 0.000 1.444 256 K HN 0.148 nan 8.250 nan 0.000 0.433 257 P HA 0.226 nan 4.420 nan 0.000 0.274 257 P C -1.442 175.587 177.300 -0.451 0.000 1.237 257 P CA -0.461 62.320 63.100 -0.530 0.000 0.793 257 P CB 0.369 31.399 31.700 -1.116 0.000 0.977 258 N N -0.927 117.561 118.700 -0.353 0.000 2.503 258 N HA 0.102 4.847 4.740 0.007 0.000 0.287 258 N C 0.519 176.035 175.510 0.010 0.000 1.096 258 N CA -0.412 52.573 53.050 -0.109 0.000 0.936 258 N CB 0.614 39.058 38.487 -0.072 0.000 1.570 258 N HN 0.371 nan 8.380 nan 0.000 0.504 259 H N 2.279 121.401 119.070 0.086 0.000 2.387 259 H HA -0.017 4.543 4.556 0.007 0.000 0.299 259 H C 1.092 176.449 175.328 0.048 0.000 1.099 259 H CA 1.896 58.022 56.048 0.129 0.000 1.315 259 H CB 0.536 30.377 29.762 0.131 0.000 1.380 259 H HN 0.581 nan 8.280 nan 0.000 0.513 260 E N 0.624 120.823 120.200 -0.001 0.000 2.118 260 E HA -0.164 4.190 4.350 0.007 0.000 0.195 260 E C 2.145 178.686 176.600 -0.097 0.000 0.992 260 E CA 1.243 57.602 56.400 -0.068 0.000 0.804 260 E CB -0.105 29.588 29.700 -0.012 0.000 0.741 260 E HN 0.708 nan 8.360 nan 0.000 0.458 261 E N 0.138 120.292 120.200 -0.076 0.000 2.107 261 E HA -0.085 4.269 4.350 0.007 0.000 0.191 261 E C 2.245 178.788 176.600 -0.095 0.000 0.982 261 E CA 0.688 57.040 56.400 -0.079 0.000 0.809 261 E CB 0.084 29.739 29.700 -0.075 0.000 0.756 261 E HN -0.001 nan 8.360 nan 0.000 0.459 262 V N 1.713 121.563 119.914 -0.106 0.000 2.282 262 V HA -0.294 3.830 4.120 0.007 0.000 0.249 262 V C 2.332 178.343 176.094 -0.139 0.000 1.057 262 V CA 1.635 63.879 62.300 -0.094 0.000 1.032 262 V CB -0.451 31.364 31.823 -0.014 0.000 0.645 262 V HN 0.285 nan 8.190 nan 0.000 0.447 263 L N -0.213 120.855 121.223 -0.257 0.000 2.046 263 L HA -0.187 4.157 4.340 0.007 0.000 0.208 263 L C 2.714 179.519 176.870 -0.108 0.000 1.077 263 L CA 1.636 56.351 54.840 -0.209 0.000 0.747 263 L CB -0.805 41.098 42.059 -0.260 0.000 0.896 263 L HN 0.383 nan 8.230 nan 0.000 0.432 264 A N -0.466 122.296 122.820 -0.096 0.000 1.902 264 A HA -0.195 4.129 4.320 0.007 0.000 0.217 264 A C 2.356 179.907 177.584 -0.055 0.000 1.181 264 A CA 2.318 54.316 52.037 -0.064 0.000 0.623 264 A CB -0.910 18.055 19.000 -0.058 0.000 0.818 264 A HN 0.387 nan 8.150 nan 0.000 0.443 265 T N -0.219 114.298 114.554 -0.061 0.000 2.746 265 T HA -0.031 4.323 4.350 0.007 0.000 0.267 265 T C 1.958 176.633 174.700 -0.042 0.000 1.039 265 T CA 1.407 63.473 62.100 -0.056 0.000 1.142 265 T CB -0.631 68.200 68.868 -0.062 0.000 0.866 265 T HN 0.587 nan 8.240 nan 0.000 0.444 266 G N 1.304 110.086 108.800 -0.031 0.000 2.433 266 G HA2 -0.085 3.879 3.960 0.007 0.000 0.216 266 G HA3 -0.085 3.879 3.960 0.007 0.000 0.216 266 G C 1.867 176.765 174.900 -0.002 0.000 1.186 266 G CA 0.918 46.016 45.100 -0.003 0.000 0.779 266 G HN 0.573 nan 8.290 nan 0.000 0.543 267 A N 0.108 122.918 122.820 -0.018 0.000 1.940 267 A HA -0.120 4.204 4.320 0.007 0.000 0.219 267 A C 2.318 179.893 177.584 -0.014 0.000 1.176 267 A CA 2.310 54.338 52.037 -0.016 0.000 0.631 267 A CB -0.462 18.524 19.000 -0.023 0.000 0.814 267 A HN 0.435 nan 8.150 nan 0.000 0.446 268 Q N -0.618 119.169 119.800 -0.022 0.000 2.170 268 Q HA -0.081 4.263 4.340 0.007 0.000 0.203 268 Q C 1.938 177.928 176.000 -0.017 0.000 0.976 268 Q CA 1.411 57.199 55.803 -0.025 0.000 0.858 268 Q CB -0.048 28.667 28.738 -0.038 0.000 0.907 268 Q HN 0.465 nan 8.270 nan 0.000 0.433 269 R N -0.819 119.678 120.500 -0.005 0.000 2.312 269 R HA 0.272 4.616 4.340 0.007 0.000 0.205 269 R C 1.747 178.105 176.300 0.095 0.000 0.904 269 R CA 0.667 56.789 56.100 0.037 0.000 1.052 269 R CB -0.211 30.094 30.300 0.009 0.000 1.014 269 R HN 0.322 nan 8.270 nan 0.000 0.503 270 A N 1.430 124.277 122.820 0.044 0.000 1.873 270 A HA -0.255 4.069 4.320 0.007 0.000 0.218 270 A C 2.087 179.678 177.584 0.012 0.000 1.193 270 A CA 1.848 53.899 52.037 0.022 0.000 0.629 270 A CB -0.440 18.558 19.000 -0.003 0.000 0.826 270 A HN 0.378 nan 8.150 nan 0.000 0.447 271 E N -0.947 119.257 120.200 0.007 0.000 2.085 271 E HA -0.212 4.142 4.350 0.007 0.000 0.194 271 E C 1.910 178.507 176.600 -0.006 0.000 0.994 271 E CA 1.363 57.763 56.400 -0.000 0.000 0.801 271 E CB -0.193 29.504 29.700 -0.004 0.000 0.743 271 E HN 0.449 nan 8.360 nan 0.000 0.453 272 L N 0.455 121.671 121.223 -0.011 0.000 2.046 272 L HA -0.136 4.208 4.340 0.007 0.000 0.208 272 L C 2.387 179.224 176.870 -0.055 0.000 1.077 272 L CA 1.872 56.652 54.840 -0.100 0.000 0.747 272 L CB -0.563 41.434 42.059 -0.104 0.000 0.896 272 L HN 0.267 nan 8.230 nan 0.000 0.432 273 M N -0.801 118.841 119.600 0.071 0.000 2.080 273 M HA -0.251 4.233 4.480 0.007 0.000 0.260 273 M C 2.320 178.609 176.300 -0.017 0.000 1.068 273 M CA 2.038 57.350 55.300 0.019 0.000 1.109 273 M CB -0.531 32.071 32.600 0.003 0.000 1.342 273 M HN 0.490 nan 8.290 nan 0.000 0.405 274 Q N -1.005 118.772 119.800 -0.037 0.000 2.002 274 Q HA -0.232 4.112 4.340 0.007 0.000 0.204 274 Q C 2.157 178.225 176.000 0.113 0.000 0.988 274 Q CA 2.488 58.289 55.803 -0.004 0.000 0.843 274 Q CB -0.517 28.217 28.738 -0.005 0.000 0.908 274 Q HN 0.617 nan 8.270 nan 0.000 0.420 275 S N -0.269 115.496 115.700 0.107 0.000 2.359 275 S HA -0.203 4.271 4.470 0.007 0.000 0.223 275 S C 1.455 176.239 174.600 0.306 0.000 1.039 275 S CA 1.577 59.871 58.200 0.156 0.000 1.042 275 S CB -0.691 62.568 63.200 0.097 0.000 0.915 275 S HN 0.665 nan 8.310 nan 0.000 0.439 276 W N 1.290 122.663 121.300 0.122 0.000 2.317 276 W HA -0.108 4.553 4.660 0.002 0.000 0.318 276 W C 1.814 178.486 176.519 0.255 0.000 1.227 276 W CA 1.249 58.754 57.345 0.265 0.000 1.269 276 W CB -1.358 28.235 29.460 0.222 0.000 1.155 276 W HN 0.377 nan 8.180 nan 0.000 0.484 277 F N 1.018 120.992 119.950 0.039 0.000 2.126 277 F HA -0.192 4.341 4.527 0.009 0.000 0.299 277 F C 2.422 178.190 175.800 -0.053 0.000 1.096 277 F CA 2.097 60.027 58.000 -0.117 0.000 1.255 277 F CB -1.154 37.809 39.000 -0.061 0.000 0.997 277 F HN 0.013 nan 8.300 nan 0.000 0.479 278 E N -0.082 120.245 120.200 0.212 0.000 2.077 278 E HA -0.204 4.151 4.350 0.007 0.000 0.193 278 E C 2.102 178.753 176.600 0.085 0.000 0.989 278 E CA 1.205 57.678 56.400 0.121 0.000 0.800 278 E CB -0.183 29.586 29.700 0.114 0.000 0.746 278 E HN 0.410 nan 8.360 nan 0.000 0.452 279 K N 0.376 120.856 120.400 0.133 0.000 2.217 279 K HA -0.033 4.292 4.320 0.007 0.000 0.202 279 K C 2.149 178.774 176.600 0.042 0.000 1.051 279 K CA 0.608 56.963 56.287 0.113 0.000 0.952 279 K CB 0.023 32.638 32.500 0.191 0.000 0.736 279 K HN 0.129 nan 8.250 nan 0.000 0.453 280 I N 1.219 121.777 120.570 -0.021 0.000 2.142 280 I HA -0.283 3.891 4.170 0.007 0.000 0.240 280 I C 2.241 178.254 176.117 -0.174 0.000 1.078 280 I CA 1.352 62.536 61.300 -0.193 0.000 1.343 280 I CB -0.231 37.460 38.000 -0.514 0.000 1.046 280 I HN 0.083 nan 8.210 nan 0.000 0.405 281 I N 0.426 120.913 120.570 -0.139 0.000 2.361 281 I HA -0.287 3.888 4.170 0.007 0.000 0.251 281 I C 2.477 178.561 176.117 -0.056 0.000 1.133 281 I CA 1.295 62.535 61.300 -0.100 0.000 1.413 281 I CB -0.372 37.596 38.000 -0.053 0.000 1.073 281 I HN 0.290 nan 8.210 nan 0.000 0.424 282 E N 1.097 121.280 120.200 -0.029 0.000 2.085 282 E HA -0.234 4.121 4.350 0.007 0.000 0.194 282 E C 1.780 178.366 176.600 -0.023 0.000 0.994 282 E CA 1.253 57.647 56.400 -0.011 0.000 0.801 282 E CB 0.151 29.858 29.700 0.012 0.000 0.743 282 E HN 0.376 nan 8.360 nan 0.000 0.453 283 K N -0.001 120.376 120.400 -0.039 0.000 2.404 283 K HA 0.131 4.455 4.320 0.007 0.000 0.194 283 K C 0.075 176.640 176.600 -0.058 0.000 1.023 283 K CA -0.202 56.060 56.287 -0.042 0.000 1.094 283 K CB 0.292 32.767 32.500 -0.041 0.000 0.841 283 K HN 0.140 nan 8.250 nan 0.000 0.523 284 L N 3.057 124.237 121.223 -0.073 0.000 2.490 284 L HA 0.047 4.391 4.340 0.007 0.000 0.274 284 L C -2.097 174.744 176.870 -0.048 0.000 1.201 284 L CA -1.744 53.051 54.840 -0.075 0.000 0.869 284 L CB -0.165 41.843 42.059 -0.084 0.000 1.123 284 L HN -0.180 nan 8.230 nan 0.000 0.484 285 P HA -0.011 nan 4.420 nan 0.000 0.262 285 P C -1.087 176.198 177.300 -0.024 0.000 1.182 285 P CA 0.242 63.324 63.100 -0.029 0.000 0.761 285 P CB 0.396 32.079 31.700 -0.028 0.000 0.795 286 K N 2.764 123.154 120.400 -0.018 0.000 2.240 286 K HA 0.306 4.631 4.320 0.007 0.000 0.271 286 K C 0.008 176.602 176.600 -0.010 0.000 1.018 286 K CA -0.459 55.821 56.287 -0.012 0.000 0.874 286 K CB 0.626 33.121 32.500 -0.009 0.000 1.098 286 K HN 0.340 nan 8.250 nan 0.000 0.458 287 D N 0.000 120.395 120.400 -0.008 0.000 6.856 287 D HA 0.000 4.644 4.640 0.007 0.000 0.175 287 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 287 D CB 0.000 40.796 40.800 -0.006 0.000 0.688 287 D HN 0.000 nan 8.370 nan 0.000 0.683