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 1f76_1_D DATA FIRST_RESID 2 DATA SEQUENCE YYPFVRKALF QLDPERAHEF TFQQLRRITG TPFEALVRQK VPAKPVNCXG DATA SEQUENCE LTFKNPLGLA AGLDKDGECI DALGAXGFGS IEIGTVTPRP QPGNDKPRLF DATA SEQUENCE RLVDAEGLIN RXGFNNLGVD NLVENVKKAH YDGVLGINIG KNKDTPVEQG DATA SEQUENCE KDDYLICXEK IYAYAGYIAI NISSPNTPGL RTLQYGEALD DLLTAIKNKQ DATA SEQUENCE NDLQAXHHKY VPIAVKIAPD LSEEELIQVA DSLVRHNIDG VIATNTTLDR DATA SEQUENCE SLVQGXKNCD QTGGLSGRPL QLKSTEIIRR LSLELNGRLP IIGVGGIDSV DATA SEQUENCE IAAREKIAAG ASLVQIYSGF IFKGPPLIKE IVTHI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.919 175.900 0.032 0.000 1.272 2 Y CA 0.000 58.032 58.100 -0.114 0.000 1.940 2 Y CB 0.000 38.227 38.460 -0.389 0.000 1.050 3 Y N 7.381 127.526 120.300 -0.258 0.000 2.128 3 Y HA -0.007 4.542 4.550 -0.000 0.000 0.284 3 Y C -1.124 174.625 175.900 -0.252 0.000 1.154 3 Y CA 1.966 59.931 58.100 -0.225 0.000 1.149 3 Y CB -1.153 37.179 38.460 -0.214 0.000 0.976 3 Y HN 0.517 nan 8.280 nan 0.000 0.505 4 P HA -0.234 nan 4.420 nan 0.000 0.218 4 P C 1.405 178.634 177.300 -0.120 0.000 1.152 4 P CA 1.979 64.871 63.100 -0.347 0.000 0.857 4 P CB -0.285 31.220 31.700 -0.326 0.000 0.787 5 F N -1.260 118.550 119.950 -0.233 0.000 2.186 5 F HA -0.116 4.410 4.527 -0.000 0.000 0.299 5 F C 2.305 177.977 175.800 -0.214 0.000 1.090 5 F CA 0.741 58.670 58.000 -0.118 0.000 1.307 5 F CB -1.471 37.546 39.000 0.027 0.000 1.019 5 F HN -0.245 nan 8.300 nan 0.000 0.489 6 V N -0.067 119.781 119.914 -0.111 0.000 2.307 6 V HA -0.259 3.861 4.120 -0.000 0.000 0.245 6 V C 2.582 178.424 176.094 -0.420 0.000 1.045 6 V CA 1.920 64.088 62.300 -0.219 0.000 1.024 6 V CB -0.675 31.018 31.823 -0.217 0.000 0.651 6 V HN 0.201 nan 8.190 nan 0.000 0.449 7 R N 0.259 120.278 120.500 -0.802 0.000 2.081 7 R HA -0.247 4.093 4.340 -0.000 0.000 0.235 7 R C 2.411 178.296 176.300 -0.692 0.000 1.131 7 R CA 2.013 57.548 56.100 -0.941 0.000 0.960 7 R CB -0.236 29.363 30.300 -1.168 0.000 0.856 7 R HN 0.371 nan 8.270 nan 0.000 0.436 8 K N 0.398 120.519 120.400 -0.466 0.000 2.034 8 K HA -0.176 4.144 4.320 -0.000 0.000 0.214 8 K C 1.740 178.235 176.600 -0.174 0.000 1.051 8 K CA 2.110 58.230 56.287 -0.279 0.000 0.931 8 K CB -0.477 31.866 32.500 -0.262 0.000 0.715 8 K HN 0.277 nan 8.250 nan 0.000 0.446 9 A N 0.289 123.010 122.820 -0.165 0.000 1.873 9 A HA -0.054 4.266 4.320 -0.000 0.000 0.215 9 A C 2.281 179.821 177.584 -0.072 0.000 1.186 9 A CA 1.557 53.531 52.037 -0.105 0.000 0.616 9 A CB -0.692 18.255 19.000 -0.088 0.000 0.823 9 A HN 0.315 nan 8.150 nan 0.000 0.442 10 L N -1.497 119.684 121.223 -0.071 0.000 2.042 10 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 10 L C 2.269 179.261 176.870 0.204 0.000 1.076 10 L CA 1.238 56.100 54.840 0.038 0.000 0.749 10 L CB -0.584 41.505 42.059 0.051 0.000 0.893 10 L HN 0.439 nan 8.230 nan 0.000 0.432 11 F N -0.596 119.300 119.950 -0.090 0.000 2.771 11 F HA -0.155 4.372 4.527 -0.000 0.000 0.299 11 F C 2.341 178.107 175.800 -0.056 0.000 1.177 11 F CA -0.251 57.708 58.000 -0.067 0.000 1.450 11 F CB 0.093 39.060 39.000 -0.054 0.000 1.114 11 F HN 0.175 nan 8.300 nan 0.000 0.587 12 Q N 0.546 120.409 119.800 0.106 0.000 2.424 12 Q HA 0.148 4.488 4.340 -0.000 0.000 0.204 12 Q C 0.198 176.196 176.000 -0.005 0.000 0.933 12 Q CA 0.500 56.319 55.803 0.027 0.000 0.929 12 Q CB 0.291 29.018 28.738 -0.017 0.000 1.037 12 Q HN 0.356 nan 8.270 nan 0.000 0.511 13 L N 0.014 121.235 121.223 -0.003 0.000 2.365 13 L HA 0.330 4.670 4.340 -0.000 0.000 0.267 13 L C 0.250 177.105 176.870 -0.024 0.000 1.033 13 L CA -1.102 53.721 54.840 -0.028 0.000 0.802 13 L CB 0.695 42.726 42.059 -0.048 0.000 1.267 13 L HN 0.093 nan 8.230 nan 0.000 0.457 14 D N 0.741 121.120 120.400 -0.035 0.000 2.414 14 D HA 0.034 4.674 4.640 -0.000 0.000 0.242 14 D C -1.950 174.314 176.300 -0.061 0.000 1.129 14 D CA -1.190 52.776 54.000 -0.057 0.000 0.885 14 D CB 1.865 42.630 40.800 -0.059 0.000 1.198 14 D HN 0.169 nan 8.370 nan 0.000 0.437 15 P HA -0.234 nan 4.420 nan 0.000 0.218 15 P C 1.098 178.371 177.300 -0.044 0.000 1.165 15 P CA 1.824 64.859 63.100 -0.109 0.000 0.922 15 P CB 0.126 31.715 31.700 -0.185 0.000 0.794 16 E N -0.926 119.226 120.200 -0.080 0.000 2.106 16 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 16 E C 2.142 178.774 176.600 0.053 0.000 0.984 16 E CA 0.870 57.250 56.400 -0.034 0.000 0.806 16 E CB -0.151 29.491 29.700 -0.096 0.000 0.750 16 E HN 0.042 nan 8.360 nan 0.000 0.458 17 R N 0.067 120.585 120.500 0.031 0.000 2.080 17 R HA -0.163 4.177 4.340 -0.000 0.000 0.236 17 R C 2.474 178.853 176.300 0.133 0.000 1.137 17 R CA 1.254 57.394 56.100 0.066 0.000 0.943 17 R CB -0.490 29.824 30.300 0.023 0.000 0.846 17 R HN 0.203 nan 8.270 nan 0.000 0.431 18 A N 1.033 123.921 122.820 0.113 0.000 1.903 18 A HA -0.282 4.038 4.320 -0.000 0.000 0.219 18 A C 2.116 179.839 177.584 0.232 0.000 1.191 18 A CA 1.946 54.085 52.037 0.170 0.000 0.638 18 A CB -1.055 18.028 19.000 0.139 0.000 0.823 18 A HN 0.490 nan 8.150 nan 0.000 0.451 19 H N -0.310 118.821 119.070 0.101 0.000 2.321 19 H HA -0.104 4.452 4.556 -0.000 0.000 0.300 19 H C 1.831 177.219 175.328 0.099 0.000 1.087 19 H CA 1.840 57.935 56.048 0.078 0.000 1.319 19 H CB -0.080 29.666 29.762 -0.026 0.000 1.379 19 H HN 0.444 nan 8.280 nan 0.000 0.501 20 E N 0.154 120.472 120.200 0.196 0.000 2.153 20 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 20 E C 2.162 178.846 176.600 0.141 0.000 0.988 20 E CA 0.579 57.071 56.400 0.152 0.000 0.811 20 E CB -0.662 29.131 29.700 0.154 0.000 0.746 20 E HN 0.454 nan 8.360 nan 0.000 0.466 21 F N 1.849 121.824 119.950 0.042 0.000 2.163 21 F HA -0.144 4.383 4.527 -0.000 0.000 0.297 21 F C 2.286 178.108 175.800 0.038 0.000 1.094 21 F CA 1.584 59.606 58.000 0.037 0.000 1.290 21 F CB -0.413 38.605 39.000 0.031 0.000 1.017 21 F HN -0.104 nan 8.300 nan 0.000 0.483 22 T N 0.454 115.024 114.554 0.026 0.000 2.708 22 T HA -0.199 4.151 4.350 -0.000 0.000 0.266 22 T C 1.785 176.438 174.700 -0.077 0.000 1.037 22 T CA 1.735 63.805 62.100 -0.050 0.000 1.146 22 T CB -0.708 68.218 68.868 0.098 0.000 0.865 22 T HN 0.166 nan 8.240 nan 0.000 0.435 23 F N 1.502 121.282 119.950 -0.282 0.000 2.293 23 F HA -0.005 4.522 4.527 -0.000 0.000 0.300 23 F C 2.619 178.314 175.800 -0.176 0.000 1.086 23 F CA 0.559 58.417 58.000 -0.236 0.000 1.375 23 F CB -0.515 38.312 39.000 -0.288 0.000 1.045 23 F HN 0.200 nan 8.300 nan 0.000 0.516 24 Q N -0.254 119.519 119.800 -0.045 0.000 2.119 24 Q HA -0.205 4.135 4.340 -0.000 0.000 0.201 24 Q C 1.991 177.892 176.000 -0.165 0.000 0.972 24 Q CA 1.344 57.093 55.803 -0.089 0.000 0.847 24 Q CB 0.053 28.732 28.738 -0.099 0.000 0.903 24 Q HN 0.280 nan 8.270 nan 0.000 0.433 25 Q N 0.193 119.825 119.800 -0.279 0.000 2.137 25 Q HA -0.043 4.296 4.340 -0.000 0.000 0.198 25 Q C 2.224 178.118 176.000 -0.176 0.000 0.960 25 Q CA 0.831 56.481 55.803 -0.255 0.000 0.847 25 Q CB -0.139 28.383 28.738 -0.361 0.000 0.915 25 Q HN 0.443 nan 8.270 nan 0.000 0.448 26 L N 0.098 121.191 121.223 -0.216 0.000 2.027 26 L HA -0.136 4.204 4.340 -0.000 0.000 0.206 26 L C 2.547 179.300 176.870 -0.195 0.000 1.074 26 L CA 1.101 55.798 54.840 -0.239 0.000 0.745 26 L CB -0.298 41.497 42.059 -0.441 0.000 0.898 26 L HN 0.142 nan 8.230 nan 0.000 0.433 27 R N -0.420 119.969 120.500 -0.184 0.000 2.152 27 R HA -0.170 4.170 4.340 -0.000 0.000 0.232 27 R C 2.376 178.638 176.300 -0.063 0.000 1.117 27 R CA 1.040 57.073 56.100 -0.112 0.000 0.981 27 R CB -0.250 30.014 30.300 -0.061 0.000 0.870 27 R HN 0.246 nan 8.270 nan 0.000 0.451 28 R N 1.166 121.632 120.500 -0.055 0.000 2.115 28 R HA -0.086 4.254 4.340 -0.000 0.000 0.230 28 R C 1.840 178.169 176.300 0.048 0.000 1.111 28 R CA 1.527 57.624 56.100 -0.005 0.000 0.976 28 R CB 0.030 30.321 30.300 -0.015 0.000 0.870 28 R HN 0.398 nan 8.270 nan 0.000 0.445 29 I N -3.619 116.969 120.570 0.030 0.000 4.227 29 I HA 0.227 4.397 4.170 -0.000 0.000 0.334 29 I C 0.400 176.526 176.117 0.016 0.000 1.341 29 I CA -0.377 60.973 61.300 0.083 0.000 1.123 29 I CB 0.526 38.604 38.000 0.130 0.000 1.097 29 I HN -0.187 nan 8.210 nan 0.000 0.399 30 T N 2.097 116.631 114.554 -0.033 0.000 2.831 30 T HA 0.330 4.680 4.350 -0.000 0.000 0.291 30 T C 1.278 175.964 174.700 -0.024 0.000 0.981 30 T CA 1.433 63.505 62.100 -0.048 0.000 1.174 30 T CB -0.079 68.731 68.868 -0.096 0.000 0.929 30 T HN 0.926 nan 8.240 nan 0.000 0.532 31 G N 3.438 112.240 108.800 0.005 0.000 2.143 31 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.249 31 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.249 31 G C 0.276 175.177 174.900 0.003 0.000 0.981 31 G CA 0.651 45.776 45.100 0.041 0.000 0.665 31 G HN 1.389 nan 8.290 nan 0.000 0.528 32 T N -3.781 110.752 114.554 -0.035 0.000 2.926 32 T HA 0.742 5.092 4.350 -0.000 0.000 0.289 32 T C -1.358 173.276 174.700 -0.110 0.000 1.054 32 T CA -1.025 61.004 62.100 -0.118 0.000 1.015 32 T CB 2.757 71.500 68.868 -0.209 0.000 1.167 32 T HN -0.146 nan 8.240 nan 0.000 0.526 33 P HA 0.047 nan 4.420 nan 0.000 0.218 33 P C 1.143 178.487 177.300 0.074 0.000 1.148 33 P CA 1.118 64.161 63.100 -0.095 0.000 0.822 33 P CB -0.178 31.427 31.700 -0.160 0.000 0.784 34 F N -0.328 119.615 119.950 -0.011 0.000 2.583 34 F HA -0.139 4.388 4.527 -0.000 0.000 0.297 34 F C 2.225 178.015 175.800 -0.017 0.000 1.131 34 F CA 0.205 58.197 58.000 -0.014 0.000 1.467 34 F CB -0.469 38.519 39.000 -0.020 0.000 1.097 34 F HN 0.068 nan 8.300 nan 0.000 0.586 35 E N 1.141 121.430 120.200 0.149 0.000 2.265 35 E HA -0.196 4.154 4.350 -0.000 0.000 0.196 35 E C 2.254 178.894 176.600 0.066 0.000 0.996 35 E CA 0.688 57.135 56.400 0.078 0.000 0.832 35 E CB -0.002 29.724 29.700 0.043 0.000 0.756 35 E HN 0.368 nan 8.360 nan 0.000 0.491 36 A N 0.637 123.503 122.820 0.078 0.000 2.125 36 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 36 A C 2.006 179.618 177.584 0.047 0.000 1.156 36 A CA 0.696 52.767 52.037 0.057 0.000 0.671 36 A CB -0.452 18.584 19.000 0.060 0.000 0.794 36 A HN 0.287 nan 8.150 nan 0.000 0.459 37 L N -0.496 120.758 121.223 0.051 0.000 2.201 37 L HA -0.127 4.213 4.340 -0.000 0.000 0.212 37 L C 2.182 179.068 176.870 0.026 0.000 1.105 37 L CA 1.418 56.275 54.840 0.028 0.000 0.775 37 L CB -0.328 41.737 42.059 0.011 0.000 0.913 37 L HN 0.460 nan 8.230 nan 0.000 0.440 38 V N -3.881 116.050 119.914 0.029 0.000 3.643 38 V HA 0.165 4.285 4.120 -0.000 0.000 0.280 38 V C 1.176 177.286 176.094 0.027 0.000 1.351 38 V CA -0.407 61.911 62.300 0.030 0.000 1.073 38 V CB -0.304 31.538 31.823 0.031 0.000 0.863 38 V HN 0.233 nan 8.190 nan 0.000 0.436 39 R N 2.583 123.099 120.500 0.026 0.000 2.491 39 R HA 0.409 4.749 4.340 -0.000 0.000 0.283 39 R C -0.298 176.009 176.300 0.011 0.000 1.072 39 R CA 0.160 56.273 56.100 0.022 0.000 1.048 39 R CB 0.495 30.811 30.300 0.027 0.000 0.983 39 R HN 0.802 nan 8.270 nan 0.000 0.450 40 Q N 2.907 122.707 119.800 0.000 0.000 2.345 40 Q HA 0.332 4.672 4.340 -0.000 0.000 0.275 40 Q C -1.448 174.542 176.000 -0.016 0.000 1.063 40 Q CA -1.183 54.614 55.803 -0.009 0.000 0.819 40 Q CB 1.966 30.692 28.738 -0.020 0.000 1.356 40 Q HN 0.405 nan 8.270 nan 0.000 0.418 41 K N 1.235 121.627 120.400 -0.014 0.000 2.350 41 K HA 0.443 4.763 4.320 -0.000 0.000 0.279 41 K C -0.870 175.711 176.600 -0.031 0.000 1.027 41 K CA -0.265 56.012 56.287 -0.017 0.000 0.969 41 K CB 1.236 33.729 32.500 -0.013 0.000 0.954 41 K HN 0.384 nan 8.250 nan 0.000 0.474 42 V N 4.972 124.866 119.914 -0.032 0.000 2.733 42 V HA 0.230 4.349 4.120 -0.000 0.000 0.306 42 V C -2.007 174.065 176.094 -0.036 0.000 1.084 42 V CA -1.596 60.677 62.300 -0.046 0.000 0.905 42 V CB 1.895 33.685 31.823 -0.055 0.000 1.010 42 V HN 0.836 nan 8.190 nan 0.000 0.424 43 P HA 0.357 nan 4.420 nan 0.000 0.270 43 P C -0.604 176.682 177.300 -0.023 0.000 1.223 43 P CA -0.172 62.906 63.100 -0.037 0.000 0.785 43 P CB 1.024 32.692 31.700 -0.053 0.000 0.923 44 A N 2.366 125.179 122.820 -0.012 0.000 2.309 44 A HA 0.401 4.721 4.320 -0.000 0.000 0.298 44 A C 0.265 177.852 177.584 0.004 0.000 1.165 44 A CA -0.471 51.567 52.037 0.001 0.000 0.821 44 A CB 0.290 19.291 19.000 0.002 0.000 1.102 44 A HN 0.539 nan 8.150 nan 0.000 0.500 45 K N 3.113 123.523 120.400 0.017 0.000 3.207 45 K HA 0.227 4.547 4.320 -0.000 0.000 0.166 45 K C -2.878 173.746 176.600 0.040 0.000 1.079 45 K CA -1.413 54.886 56.287 0.020 0.000 0.818 45 K CB 1.228 33.736 32.500 0.012 0.000 0.967 45 K HN 0.565 nan 8.250 nan 0.000 0.594 46 P HA -0.096 nan 4.420 nan 0.000 0.263 46 P C -0.352 176.992 177.300 0.074 0.000 1.168 46 P CA 0.194 63.334 63.100 0.066 0.000 0.759 46 P CB 0.927 32.653 31.700 0.044 0.000 0.782 47 V N 3.622 123.608 119.914 0.121 0.000 2.686 47 V HA 0.259 4.379 4.120 -0.000 0.000 0.306 47 V C 0.020 176.215 176.094 0.169 0.000 1.065 47 V CA -0.763 61.600 62.300 0.105 0.000 0.894 47 V CB 1.916 33.770 31.823 0.053 0.000 1.004 47 V HN 0.465 nan 8.190 nan 0.000 0.424 48 N N 2.527 121.294 118.700 0.112 0.000 2.414 48 N HA 0.557 5.297 4.740 -0.000 0.000 0.256 48 N C -0.640 174.942 175.510 0.121 0.000 1.029 48 N CA 0.049 53.174 53.050 0.125 0.000 0.948 48 N CB 1.563 40.093 38.487 0.071 0.000 1.102 48 N HN 0.806 nan 8.380 nan 0.000 0.496 52 L N 1.004 122.284 121.223 0.095 0.000 2.400 52 L HA 0.724 5.064 4.340 -0.000 0.000 0.264 52 L C -0.120 176.769 176.870 0.032 0.000 1.061 52 L CA -0.713 54.130 54.840 0.004 0.000 0.799 52 L CB 1.856 43.843 42.059 -0.120 0.000 1.240 52 L HN -0.107 nan 8.230 nan 0.000 0.461 53 T N 0.922 115.429 114.554 -0.078 0.000 2.833 53 T HA 0.485 4.835 4.350 -0.000 0.000 0.297 53 T C -0.689 173.960 174.700 -0.085 0.000 1.015 53 T CA -0.287 61.816 62.100 0.006 0.000 0.963 53 T CB 0.245 69.109 68.868 -0.007 0.000 0.955 53 T HN 0.073 nan 8.240 nan 0.000 0.449 54 F N 3.252 123.211 119.950 0.015 0.000 2.404 54 F HA 0.309 4.836 4.527 -0.000 0.000 0.345 54 F C 1.837 177.645 175.800 0.014 0.000 1.110 54 F CA -1.147 56.868 58.000 0.025 0.000 1.130 54 F CB 1.230 40.254 39.000 0.039 0.000 1.129 54 F HN 0.518 nan 8.300 nan 0.000 0.500 55 K N 1.772 122.251 120.400 0.132 0.000 2.209 55 K HA -0.098 4.222 4.320 -0.000 0.000 0.204 55 K C -0.151 176.509 176.600 0.100 0.000 1.048 55 K CA 1.216 57.551 56.287 0.079 0.000 0.940 55 K CB -0.259 32.258 32.500 0.027 0.000 0.729 55 K HN 0.789 nan 8.250 nan 0.000 0.451 56 N N -0.972 117.819 118.700 0.151 0.000 2.598 56 N HA 0.124 4.864 4.740 -0.000 0.000 0.263 56 N C -2.887 172.697 175.510 0.124 0.000 1.254 56 N CA -1.552 51.562 53.050 0.107 0.000 0.863 56 N CB 2.110 40.637 38.487 0.067 0.000 1.586 56 N HN -0.350 nan 8.380 nan 0.000 0.491 57 P HA -0.026 nan 4.420 nan 0.000 0.223 57 P C 0.218 177.526 177.300 0.013 0.000 1.144 57 P CA 0.608 63.705 63.100 -0.005 0.000 0.783 57 P CB 0.168 31.861 31.700 -0.013 0.000 0.771 58 L N -0.197 121.071 121.223 0.074 0.000 2.275 58 L HA 0.653 4.992 4.340 -0.000 0.000 0.288 58 L C 0.263 177.282 176.870 0.249 0.000 1.046 58 L CA -0.298 54.615 54.840 0.122 0.000 0.805 58 L CB 0.646 42.755 42.059 0.084 0.000 1.193 58 L HN -0.128 nan 8.230 nan 0.000 0.426 59 G N 4.748 113.691 108.800 0.238 0.000 2.569 59 G HA2 0.433 4.393 3.960 -0.000 0.000 0.300 59 G HA3 0.433 4.393 3.960 -0.000 0.000 0.300 59 G C -1.639 173.301 174.900 0.067 0.000 1.269 59 G CA -0.831 44.412 45.100 0.238 0.000 0.959 59 G HN 0.687 nan 8.290 nan 0.000 0.478 60 L N 1.570 122.561 121.223 -0.386 0.000 2.281 60 L HA 0.594 4.934 4.340 -0.000 0.000 0.285 60 L C 0.971 177.697 176.870 -0.240 0.000 1.074 60 L CA -0.660 53.786 54.840 -0.657 0.000 0.817 60 L CB 0.836 42.142 42.059 -1.256 0.000 1.168 60 L HN 0.671 nan 8.230 nan 0.000 0.434 61 A N 4.473 127.244 122.820 -0.083 0.000 2.386 61 A HA 0.550 4.870 4.320 -0.000 0.000 0.246 61 A C 0.360 177.960 177.584 0.026 0.000 1.089 61 A CA 0.139 52.206 52.037 0.050 0.000 0.790 61 A CB 0.395 19.504 19.000 0.182 0.000 1.042 61 A HN 0.929 nan 8.150 nan 0.000 0.497 62 A N -0.646 122.229 122.820 0.091 0.000 2.425 62 A HA 0.526 4.846 4.320 -0.000 0.000 0.242 62 A C 1.442 179.133 177.584 0.178 0.000 1.077 62 A CA 0.688 52.772 52.037 0.077 0.000 0.781 62 A CB -0.339 18.707 19.000 0.077 0.000 1.020 62 A HN 2.690 nan 8.150 nan 0.000 0.494 63 G N -0.213 108.664 108.800 0.128 0.000 2.253 63 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.209 63 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.209 63 G C 0.676 175.683 174.900 0.178 0.000 0.997 63 G CA 0.621 45.869 45.100 0.247 0.000 0.640 63 G HN 1.281 nan 8.290 nan 0.000 0.496 64 L N 1.098 122.244 121.223 -0.128 0.000 2.130 64 L HA 0.494 4.834 4.340 -0.000 0.000 0.200 64 L C 0.699 177.536 176.870 -0.055 0.000 1.075 64 L CA 2.125 56.821 54.840 -0.240 0.000 0.768 64 L CB 0.111 41.904 42.059 -0.444 0.000 0.933 64 L HN 0.116 nan 8.230 nan 0.000 0.451 65 D N -0.455 119.982 120.400 0.062 0.000 2.540 65 D HA 0.126 4.766 4.640 -0.000 0.000 0.251 65 D C 0.879 177.211 176.300 0.052 0.000 1.159 65 D CA 0.025 54.148 54.000 0.205 0.000 0.974 65 D CB 0.485 41.428 40.800 0.238 0.000 0.996 65 D HN 0.175 nan 8.370 nan 0.000 0.512 66 K N 0.283 120.685 120.400 0.003 0.000 2.211 66 K HA -0.048 4.272 4.320 -0.000 0.000 0.203 66 K C 0.461 177.050 176.600 -0.019 0.000 1.050 66 K CA 0.858 57.134 56.287 -0.017 0.000 0.945 66 K CB 0.513 32.997 32.500 -0.027 0.000 0.732 66 K HN 0.255 nan 8.250 nan 0.000 0.451 67 D N -0.691 119.716 120.400 0.012 0.000 2.431 67 D HA 0.077 4.717 4.640 -0.000 0.000 0.213 67 D C 0.473 176.769 176.300 -0.006 0.000 1.130 67 D CA 0.302 54.301 54.000 -0.002 0.000 0.834 67 D CB 1.030 41.837 40.800 0.011 0.000 0.985 67 D HN 0.277 nan 8.370 nan 0.000 0.504 68 G N 2.255 111.060 108.800 0.007 0.000 2.272 68 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.280 68 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.280 68 G C 0.703 175.589 174.900 -0.023 0.000 1.067 68 G CA 0.296 45.380 45.100 -0.026 0.000 0.902 68 G HN 0.342 nan 8.290 nan 0.000 0.500 69 E N -1.419 118.802 120.200 0.035 0.000 2.318 69 E HA 0.123 4.473 4.350 -0.000 0.000 0.193 69 E C 1.387 177.941 176.600 -0.077 0.000 0.998 69 E CA 0.937 57.342 56.400 0.007 0.000 0.859 69 E CB 0.274 30.027 29.700 0.088 0.000 0.812 69 E HN 0.501 nan 8.360 nan 0.000 0.492 70 C N 0.683 119.903 119.300 -0.134 0.000 2.778 70 C HA 0.373 4.833 4.460 -0.000 0.000 0.252 70 C C 1.736 176.592 174.990 -0.224 0.000 1.693 70 C CA -0.759 58.104 59.018 -0.259 0.000 1.724 70 C CB -1.100 26.294 27.740 -0.577 0.000 3.153 70 C HN 0.393 nan 8.230 nan 0.000 0.493 71 I N 1.248 121.710 120.570 -0.180 0.000 2.127 71 I HA -0.219 3.951 4.170 -0.000 0.000 0.241 71 I C 2.153 178.130 176.117 -0.235 0.000 1.075 71 I CA 1.716 62.875 61.300 -0.234 0.000 1.334 71 I CB -0.145 37.750 38.000 -0.175 0.000 1.040 71 I HN 0.398 nan 8.210 nan 0.000 0.405 72 D N 1.029 121.362 120.400 -0.111 0.000 2.117 72 D HA -0.145 4.495 4.640 -0.000 0.000 0.197 72 D C 2.253 178.532 176.300 -0.035 0.000 0.987 72 D CA 1.640 55.628 54.000 -0.020 0.000 0.829 72 D CB -0.211 40.611 40.800 0.035 0.000 0.961 72 D HN 0.372 nan 8.370 nan 0.000 0.460 73 A N 1.124 123.898 122.820 -0.077 0.000 1.845 73 A HA -0.143 4.177 4.320 -0.000 0.000 0.215 73 A C 2.456 180.009 177.584 -0.051 0.000 1.195 73 A CA 1.073 53.071 52.037 -0.066 0.000 0.616 73 A CB -0.971 17.956 19.000 -0.121 0.000 0.832 73 A HN 0.193 nan 8.150 nan 0.000 0.443 74 L N -0.560 120.599 121.223 -0.107 0.000 2.127 74 L HA -0.143 4.197 4.340 -0.000 0.000 0.211 74 L C 2.731 179.624 176.870 0.039 0.000 1.089 74 L CA 1.022 55.837 54.840 -0.041 0.000 0.757 74 L CB -0.687 41.261 42.059 -0.186 0.000 0.899 74 L HN 0.515 nan 8.230 nan 0.000 0.434 75 G N -0.380 108.351 108.800 -0.116 0.000 2.448 75 G HA2 0.029 3.989 3.960 -0.000 0.000 0.218 75 G HA3 0.029 3.989 3.960 -0.000 0.000 0.218 75 G C 0.934 175.926 174.900 0.154 0.000 1.135 75 G CA 0.508 45.582 45.100 -0.043 0.000 0.784 75 G HN 0.426 nan 8.290 nan 0.000 0.543 79 F N 1.904 121.855 119.950 0.002 0.000 2.629 79 F HA 0.351 4.878 4.527 -0.000 0.000 0.377 79 F C 1.866 177.761 175.800 0.158 0.000 1.101 79 F CA 1.064 59.082 58.000 0.029 0.000 1.301 79 F CB 1.284 40.256 39.000 -0.048 0.000 1.062 79 F HN 0.030 nan 8.300 nan 0.000 0.583 80 G N 1.132 110.140 108.800 0.347 0.000 2.572 80 G HA2 0.162 4.122 3.960 -0.000 0.000 0.216 80 G HA3 0.162 4.122 3.960 -0.000 0.000 0.216 80 G C -0.012 175.140 174.900 0.420 0.000 1.133 80 G CA 0.702 45.990 45.100 0.314 0.000 0.791 80 G HN 0.672 nan 8.290 nan 0.000 0.538 81 S N -1.284 114.708 115.700 0.486 0.000 2.565 81 S HA 0.687 5.157 4.470 -0.000 0.000 0.269 81 S C -1.433 173.332 174.600 0.274 0.000 1.153 81 S CA -0.917 57.580 58.200 0.495 0.000 0.835 81 S CB 1.828 65.419 63.200 0.652 0.000 1.122 81 S HN 0.083 nan 8.310 nan 0.000 0.462 82 I N 1.142 121.806 120.570 0.157 0.000 2.512 82 I HA 0.402 4.572 4.170 -0.000 0.000 0.287 82 I C -0.664 175.395 176.117 -0.096 0.000 1.069 82 I CA -0.272 60.938 61.300 -0.150 0.000 1.056 82 I CB 2.075 39.816 38.000 -0.431 0.000 1.229 82 I HN 0.846 nan 8.210 nan 0.000 0.429 83 E N 7.859 128.003 120.200 -0.095 0.000 2.081 83 E HA 0.452 4.802 4.350 -0.000 0.000 0.276 83 E C -0.641 175.895 176.600 -0.107 0.000 0.950 83 E CA -0.597 55.754 56.400 -0.082 0.000 0.776 83 E CB 1.038 30.765 29.700 0.044 0.000 1.094 83 E HN 0.586 nan 8.360 nan 0.000 0.402 84 I N 1.258 121.755 120.570 -0.122 0.000 2.934 84 I HA 0.870 5.040 4.170 -0.000 0.000 0.315 84 I C 0.662 176.731 176.117 -0.081 0.000 0.997 84 I CA -0.209 61.034 61.300 -0.095 0.000 1.184 84 I CB 1.364 39.307 38.000 -0.095 0.000 1.400 84 I HN 0.736 nan 8.210 nan 0.000 0.549 85 G N 2.139 110.899 108.800 -0.067 0.000 2.466 85 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.316 85 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.316 85 G C -0.378 174.488 174.900 -0.056 0.000 1.270 85 G CA -0.438 44.611 45.100 -0.086 0.000 0.982 85 G HN 0.870 nan 8.290 nan 0.000 0.506 86 T N -0.145 114.352 114.554 -0.095 0.000 2.930 86 T HA 0.451 4.801 4.350 -0.000 0.000 0.306 86 T C 0.243 174.775 174.700 -0.281 0.000 1.045 86 T CA 0.702 62.639 62.100 -0.271 0.000 1.134 86 T CB 1.425 69.909 68.868 -0.640 0.000 0.961 86 T HN 1.502 nan 8.240 nan 0.000 0.545 87 V N 3.834 123.586 119.914 -0.271 0.000 2.769 87 V HA 0.774 4.894 4.120 -0.000 0.000 0.312 87 V C 0.018 175.966 176.094 -0.244 0.000 1.061 87 V CA -0.526 61.651 62.300 -0.206 0.000 0.931 87 V CB 2.384 34.127 31.823 -0.134 0.000 1.010 87 V HN 1.136 nan 8.190 nan 0.000 0.433 88 T N 3.268 117.709 114.554 -0.188 0.000 2.942 88 T HA 0.584 4.934 4.350 -0.000 0.000 0.289 88 T C -2.210 172.416 174.700 -0.123 0.000 1.044 88 T CA -1.892 60.100 62.100 -0.179 0.000 1.023 88 T CB 1.652 70.445 68.868 -0.127 0.000 1.123 88 T HN 0.399 nan 8.240 nan 0.000 0.512 89 P HA -0.100 nan 4.420 nan 0.000 0.214 89 P C 0.218 177.483 177.300 -0.058 0.000 1.169 89 P CA 1.381 64.433 63.100 -0.081 0.000 0.908 89 P CB 0.095 31.748 31.700 -0.078 0.000 0.791 90 R N -1.238 119.232 120.500 -0.050 0.000 2.758 90 R HA 0.465 4.805 4.340 -0.000 0.000 0.265 90 R C -2.349 173.932 176.300 -0.032 0.000 1.016 90 R CA -2.455 53.624 56.100 -0.035 0.000 1.040 90 R CB -0.196 30.089 30.300 -0.025 0.000 1.152 90 R HN 0.047 nan 8.270 nan 0.000 0.503 91 P HA 0.010 nan 4.420 nan 0.000 0.274 91 P C -1.441 175.855 177.300 -0.006 0.000 1.246 91 P CA -0.227 62.862 63.100 -0.017 0.000 0.795 91 P CB 0.782 32.473 31.700 -0.015 0.000 1.006 92 Q N -0.155 119.646 119.800 0.003 0.000 2.438 92 Q HA 0.334 4.674 4.340 -0.000 0.000 0.272 92 Q C -2.625 173.384 176.000 0.015 0.000 0.994 92 Q CA -1.649 54.161 55.803 0.012 0.000 0.887 92 Q CB 1.304 30.057 28.738 0.024 0.000 1.432 92 Q HN 0.113 nan 8.270 nan 0.000 0.392 93 P HA -0.081 nan 4.420 nan 0.000 0.219 93 P C 0.657 177.960 177.300 0.004 0.000 1.150 93 P CA 2.055 65.157 63.100 0.004 0.000 0.814 93 P CB 0.172 31.872 31.700 -0.000 0.000 0.787 94 G N 0.160 108.965 108.800 0.009 0.000 2.587 94 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.212 94 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.212 94 G C -0.668 174.224 174.900 -0.014 0.000 1.327 94 G CA -0.531 44.570 45.100 0.002 0.000 0.898 94 G HN 0.277 nan 8.290 nan 0.000 0.551 95 N N 1.208 119.893 118.700 -0.026 0.000 2.408 95 N HA 0.363 5.103 4.740 -0.000 0.000 0.260 95 N C -0.143 175.356 175.510 -0.018 0.000 1.242 95 N CA -0.317 52.719 53.050 -0.023 0.000 0.959 95 N CB 0.272 38.743 38.487 -0.026 0.000 1.201 95 N HN 0.602 nan 8.380 nan 0.000 0.511 96 D N 0.823 121.217 120.400 -0.009 0.000 2.362 96 D HA 0.099 4.739 4.640 -0.000 0.000 0.242 96 D C 0.240 176.534 176.300 -0.011 0.000 1.132 96 D CA 0.399 54.395 54.000 -0.007 0.000 0.907 96 D CB 1.118 41.919 40.800 0.002 0.000 1.195 96 D HN 0.198 nan 8.370 nan 0.000 0.429 97 K N 1.434 121.821 120.400 -0.021 0.000 2.098 97 K HA 0.364 4.684 4.320 -0.000 0.000 0.261 97 K C -1.914 174.680 176.600 -0.010 0.000 0.987 97 K CA -1.344 54.917 56.287 -0.043 0.000 0.916 97 K CB 0.494 32.959 32.500 -0.058 0.000 1.039 97 K HN 0.328 nan 8.250 nan 0.000 0.455 98 P HA 0.123 nan 4.420 nan 0.000 0.275 98 P C -0.701 176.495 177.300 -0.174 0.000 1.227 98 P CA -0.272 62.737 63.100 -0.152 0.000 0.781 98 P CB 0.886 32.491 31.700 -0.157 0.000 0.906 99 R N 0.569 120.857 120.500 -0.354 0.000 2.517 99 R HA 0.378 4.717 4.340 -0.000 0.000 0.265 99 R C 0.034 176.111 176.300 -0.372 0.000 0.921 99 R CA -0.449 55.520 56.100 -0.219 0.000 1.054 99 R CB 0.079 30.308 30.300 -0.120 0.000 1.340 99 R HN 0.256 nan 8.270 nan 0.000 0.551 100 L N 1.449 122.248 121.223 -0.706 0.000 2.376 100 L HA 0.570 4.910 4.340 -0.000 0.000 0.275 100 L C -1.731 174.662 176.870 -0.796 0.000 0.987 100 L CA -1.021 53.496 54.840 -0.537 0.000 0.828 100 L CB 1.371 43.246 42.059 -0.306 0.000 1.249 100 L HN -0.014 nan 8.230 nan 0.000 0.409 101 F N 3.521 123.434 119.950 -0.062 0.000 2.540 101 F HA 0.649 5.176 4.527 -0.000 0.000 0.317 101 F C 0.309 176.071 175.800 -0.064 0.000 1.104 101 F CA -0.752 57.210 58.000 -0.063 0.000 0.913 101 F CB 1.690 40.662 39.000 -0.047 0.000 1.170 101 F HN 0.260 nan 8.300 nan 0.000 0.450 102 R N 1.825 122.369 120.500 0.073 0.000 2.486 102 R HA 0.701 5.041 4.340 -0.000 0.000 0.286 102 R C -1.378 174.960 176.300 0.064 0.000 0.999 102 R CA -0.966 55.141 56.100 0.011 0.000 0.993 102 R CB 1.306 31.477 30.300 -0.215 0.000 1.084 102 R HN 0.501 nan 8.270 nan 0.000 0.487 103 L N 3.345 124.639 121.223 0.119 0.000 2.495 103 L HA 0.188 4.528 4.340 -0.000 0.000 0.248 103 L C 0.901 177.829 176.870 0.096 0.000 1.229 103 L CA -0.002 54.884 54.840 0.077 0.000 0.942 103 L CB 1.545 43.633 42.059 0.048 0.000 1.242 103 L HN 0.522 nan 8.230 nan 0.000 0.484 104 V N -0.266 119.720 119.914 0.120 0.000 2.324 104 V HA -0.280 3.840 4.120 -0.000 0.000 0.250 104 V C 1.765 177.897 176.094 0.063 0.000 1.060 104 V CA 2.011 64.427 62.300 0.193 0.000 1.042 104 V CB -0.284 31.662 31.823 0.205 0.000 0.650 104 V HN 0.676 nan 8.190 nan 0.000 0.450 105 D N 0.588 121.006 120.400 0.031 0.000 2.144 105 D HA -0.089 4.551 4.640 -0.000 0.000 0.199 105 D C 1.983 178.254 176.300 -0.049 0.000 0.984 105 D CA 1.709 55.709 54.000 0.000 0.000 0.834 105 D CB -0.110 40.694 40.800 0.006 0.000 0.955 105 D HN 0.524 nan 8.370 nan 0.000 0.465 106 A N 0.276 123.056 122.820 -0.067 0.000 2.275 106 A HA 0.014 4.334 4.320 -0.000 0.000 0.212 106 A C 0.505 177.961 177.584 -0.213 0.000 1.201 106 A CA -0.002 51.977 52.037 -0.097 0.000 0.843 106 A CB -0.194 18.772 19.000 -0.056 0.000 0.873 106 A HN 0.140 nan 8.150 nan 0.000 0.492 107 E N -0.890 119.075 120.200 -0.391 0.000 2.269 107 E HA -0.196 4.154 4.350 -0.000 0.000 0.223 107 E C 0.535 176.674 176.600 -0.769 0.000 1.244 107 E CA 0.328 56.083 56.400 -1.076 0.000 0.713 107 E CB -1.735 27.481 29.700 -0.808 0.000 1.178 107 E HN 0.723 nan 8.360 nan 0.000 0.370 108 G N -0.233 108.426 108.800 -0.235 0.000 3.042 108 G HA2 0.822 4.782 3.960 -0.000 0.000 0.278 108 G HA3 0.822 4.782 3.960 -0.000 0.000 0.278 108 G C -0.743 174.310 174.900 0.255 0.000 1.371 108 G CA -0.801 44.335 45.100 0.059 0.000 1.009 108 G HN 0.047 nan 8.290 nan 0.000 0.523 109 L N -0.579 120.742 121.223 0.164 0.000 2.465 109 L HA 0.591 4.931 4.340 -0.000 0.000 0.257 109 L C -1.082 175.828 176.870 0.067 0.000 0.988 109 L CA -0.733 54.179 54.840 0.120 0.000 0.827 109 L CB 2.723 44.824 42.059 0.071 0.000 1.397 109 L HN 0.314 nan 8.230 nan 0.000 0.410 110 I N 2.061 122.688 120.570 0.095 0.000 2.533 110 I HA 0.400 4.570 4.170 -0.000 0.000 0.290 110 I C -1.198 175.011 176.117 0.153 0.000 1.056 110 I CA -0.456 60.907 61.300 0.105 0.000 1.057 110 I CB 2.281 40.344 38.000 0.105 0.000 1.240 110 I HN 0.746 nan 8.210 nan 0.000 0.423 111 N N 5.511 124.257 118.700 0.078 0.000 2.494 111 N HA 0.781 5.521 4.740 -0.000 0.000 0.270 111 N C -1.226 174.301 175.510 0.029 0.000 1.285 111 N CA -0.986 52.091 53.050 0.045 0.000 0.812 111 N CB 1.906 40.364 38.487 -0.049 0.000 1.557 111 N HN 0.642 nan 8.380 nan 0.000 0.487 115 F N 1.058 120.993 119.950 -0.025 0.000 2.797 115 F HA -0.165 4.362 4.527 -0.000 0.000 0.273 115 F C 0.642 176.420 175.800 -0.036 0.000 1.020 115 F CA 0.178 58.161 58.000 -0.029 0.000 0.961 115 F CB -2.361 36.622 39.000 -0.029 0.000 1.020 115 F HN 0.622 nan 8.300 nan 0.000 0.840 116 N N 2.492 121.271 118.700 0.132 0.000 2.401 116 N HA 0.338 5.078 4.740 -0.000 0.000 0.255 116 N C -0.071 175.456 175.510 0.028 0.000 1.110 116 N CA -0.098 52.983 53.050 0.051 0.000 0.949 116 N CB 1.357 39.848 38.487 0.006 0.000 1.110 116 N HN 0.638 nan 8.380 nan 0.000 0.490 117 N N 1.603 120.313 118.700 0.016 0.000 2.823 117 N HA 0.115 4.855 4.740 -0.000 0.000 0.251 117 N C -0.518 174.983 175.510 -0.014 0.000 1.392 117 N CA -0.689 52.356 53.050 -0.009 0.000 0.864 117 N CB 0.666 39.133 38.487 -0.033 0.000 1.481 117 N HN 0.077 nan 8.380 nan 0.000 0.508 118 L N 0.414 121.626 121.223 -0.019 0.000 2.627 118 L HA 0.334 4.674 4.340 -0.000 0.000 0.233 118 L C 1.227 178.078 176.870 -0.031 0.000 1.144 118 L CA 1.005 55.833 54.840 -0.020 0.000 0.892 118 L CB -1.633 40.416 42.059 -0.017 0.000 1.039 118 L HN 1.007 nan 8.230 nan 0.000 0.442 119 G N -1.404 107.371 108.800 -0.041 0.000 2.692 119 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.686 119 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.686 119 G C 0.586 175.450 174.900 -0.061 0.000 1.243 119 G CA -0.342 44.727 45.100 -0.051 0.000 0.782 119 G HN -0.092 nan 8.290 nan 0.000 0.625 120 V N 0.514 120.388 119.914 -0.068 0.000 2.407 120 V HA -0.113 4.006 4.120 -0.000 0.000 0.248 120 V C 2.412 178.465 176.094 -0.068 0.000 1.055 120 V CA 3.060 65.318 62.300 -0.070 0.000 1.049 120 V CB -0.513 31.272 31.823 -0.063 0.000 0.662 120 V HN 0.780 nan 8.190 nan 0.000 0.455 121 D N 0.085 120.451 120.400 -0.057 0.000 2.123 121 D HA -0.205 4.435 4.640 -0.000 0.000 0.196 121 D C 1.982 178.237 176.300 -0.075 0.000 0.992 121 D CA 1.977 55.941 54.000 -0.060 0.000 0.833 121 D CB -0.419 40.355 40.800 -0.043 0.000 0.954 121 D HN 0.637 nan 8.370 nan 0.000 0.455 122 N N 0.579 119.241 118.700 -0.063 0.000 2.166 122 N HA -0.126 4.614 4.740 -0.000 0.000 0.186 122 N C 1.933 177.396 175.510 -0.079 0.000 1.019 122 N CA 0.574 53.586 53.050 -0.062 0.000 0.856 122 N CB -0.253 38.207 38.487 -0.045 0.000 0.993 122 N HN 0.141 nan 8.380 nan 0.000 0.426 123 L N -0.260 120.913 121.223 -0.083 0.000 2.027 123 L HA -0.085 4.255 4.340 -0.000 0.000 0.206 123 L C 1.896 178.683 176.870 -0.138 0.000 1.074 123 L CA 1.024 55.807 54.840 -0.094 0.000 0.745 123 L CB -0.312 41.695 42.059 -0.087 0.000 0.898 123 L HN 0.039 nan 8.230 nan 0.000 0.433 124 V N 0.027 119.840 119.914 -0.168 0.000 2.332 124 V HA -0.324 3.796 4.120 -0.000 0.000 0.248 124 V C 2.476 178.376 176.094 -0.324 0.000 1.055 124 V CA 2.172 64.296 62.300 -0.295 0.000 1.038 124 V CB -0.613 31.028 31.823 -0.304 0.000 0.651 124 V HN 0.544 nan 8.190 nan 0.000 0.450 125 E N 0.330 120.403 120.200 -0.211 0.000 2.058 125 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 125 E C 2.079 178.585 176.600 -0.156 0.000 0.997 125 E CA 1.895 58.193 56.400 -0.170 0.000 0.801 125 E CB -0.160 29.474 29.700 -0.109 0.000 0.746 125 E HN 0.749 nan 8.360 nan 0.000 0.450 126 N N -0.571 118.049 118.700 -0.134 0.000 2.142 126 N HA -0.150 4.590 4.740 -0.000 0.000 0.186 126 N C 1.885 177.312 175.510 -0.137 0.000 1.023 126 N CA 1.134 54.114 53.050 -0.116 0.000 0.852 126 N CB 0.102 38.536 38.487 -0.087 0.000 0.998 126 N HN -0.020 nan 8.380 nan 0.000 0.424 127 V N 1.810 121.628 119.914 -0.158 0.000 2.392 127 V HA -0.252 3.868 4.120 -0.000 0.000 0.249 127 V C 1.970 177.976 176.094 -0.146 0.000 1.059 127 V CA 1.622 63.835 62.300 -0.144 0.000 1.051 127 V CB -0.432 31.301 31.823 -0.150 0.000 0.658 127 V HN 0.297 nan 8.190 nan 0.000 0.455 128 K N 0.041 120.318 120.400 -0.204 0.000 2.209 128 K HA -0.175 4.145 4.320 -0.000 0.000 0.204 128 K C 1.933 178.457 176.600 -0.127 0.000 1.048 128 K CA 1.273 57.474 56.287 -0.143 0.000 0.940 128 K CB -0.150 32.248 32.500 -0.170 0.000 0.729 128 K HN 0.470 nan 8.250 nan 0.000 0.451 129 K N 0.068 120.370 120.400 -0.163 0.000 2.393 129 K HA 0.142 4.462 4.320 -0.000 0.000 0.193 129 K C 0.356 176.725 176.600 -0.386 0.000 1.026 129 K CA -0.168 55.992 56.287 -0.213 0.000 1.064 129 K CB 0.747 33.161 32.500 -0.143 0.000 0.833 129 K HN 0.038 nan 8.250 nan 0.000 0.521 130 A N 0.898 123.537 122.820 -0.302 0.000 2.322 130 A HA 0.175 4.495 4.320 -0.000 0.000 0.269 130 A C -0.033 177.323 177.584 -0.379 0.000 1.094 130 A CA -0.301 51.563 52.037 -0.288 0.000 0.807 130 A CB 0.190 19.125 19.000 -0.108 0.000 1.047 130 A HN 0.273 nan 8.150 nan 0.000 0.487 131 H N 0.194 119.296 119.070 0.053 0.000 2.893 131 H HA 0.071 4.627 4.556 -0.000 0.000 0.270 131 H C -0.601 174.781 175.328 0.089 0.000 1.095 131 H CA -0.331 55.748 56.048 0.050 0.000 1.186 131 H CB -0.207 29.572 29.762 0.027 0.000 1.562 131 H HN 0.703 nan 8.280 nan 0.000 0.536 132 Y N 4.694 125.022 120.300 0.046 0.000 2.904 132 Y HA -0.143 4.407 4.550 -0.000 0.000 0.336 132 Y C 1.368 177.279 175.900 0.019 0.000 1.263 132 Y CA 0.011 58.126 58.100 0.024 0.000 1.547 132 Y CB 0.684 39.138 38.460 -0.009 0.000 1.272 132 Y HN 0.214 nan 8.280 nan 0.000 0.596 133 D N 2.619 122.766 120.400 -0.423 0.000 2.369 133 D HA 0.129 4.769 4.640 -0.000 0.000 0.211 133 D C 0.945 176.851 176.300 -0.656 0.000 1.077 133 D CA 0.504 54.258 54.000 -0.409 0.000 0.842 133 D CB -0.193 40.487 40.800 -0.199 0.000 0.947 133 D HN 0.622 nan 8.370 nan 0.000 0.509 134 G N 0.571 108.493 108.800 -1.464 0.000 2.510 134 G HA2 0.396 4.356 3.960 -0.000 0.000 0.280 134 G HA3 0.396 4.356 3.960 -0.000 0.000 0.280 134 G C -0.361 174.210 174.900 -0.548 0.000 1.386 134 G CA -0.502 44.037 45.100 -0.934 0.000 1.047 134 G HN 0.047 nan 8.290 nan 0.000 0.527 135 V N 1.000 120.802 119.914 -0.186 0.000 2.461 135 V HA 0.256 4.376 4.120 -0.000 0.000 0.275 135 V C 0.064 176.238 176.094 0.134 0.000 1.047 135 V CA -0.598 61.621 62.300 -0.134 0.000 0.955 135 V CB 1.273 32.819 31.823 -0.461 0.000 0.988 135 V HN 0.447 nan 8.190 nan 0.000 0.471 136 L N 5.430 126.675 121.223 0.037 0.000 2.265 136 L HA 0.674 5.014 4.340 -0.000 0.000 0.289 136 L C 0.435 177.136 176.870 -0.281 0.000 1.033 136 L CA 0.187 55.028 54.840 0.001 0.000 0.814 136 L CB 0.826 42.904 42.059 0.032 0.000 1.203 136 L HN 0.756 nan 8.230 nan 0.000 0.423 137 G N 6.146 114.681 108.800 -0.442 0.000 2.348 137 G HA2 0.588 4.548 3.960 -0.000 0.000 0.312 137 G HA3 0.588 4.548 3.960 -0.000 0.000 0.312 137 G C -0.647 173.958 174.900 -0.491 0.000 1.126 137 G CA -0.500 43.973 45.100 -1.044 0.000 0.865 137 G HN 0.619 nan 8.290 nan 0.000 0.474 138 I N 2.451 122.768 120.570 -0.422 0.000 2.411 138 I HA 0.184 4.354 4.170 -0.000 0.000 0.284 138 I C -0.490 175.548 176.117 -0.133 0.000 1.012 138 I CA -0.901 60.274 61.300 -0.208 0.000 1.119 138 I CB 1.712 39.621 38.000 -0.153 0.000 1.261 138 I HN 0.347 nan 8.210 nan 0.000 0.448 139 N N 8.487 127.131 118.700 -0.094 0.000 2.419 139 N HA 0.472 5.212 4.740 -0.000 0.000 0.264 139 N C -0.945 174.513 175.510 -0.086 0.000 1.031 139 N CA -0.245 52.777 53.050 -0.048 0.000 0.951 139 N CB 1.242 39.712 38.487 -0.029 0.000 1.101 139 N HN 0.604 nan 8.380 nan 0.000 0.488 140 I N -0.111 120.433 120.570 -0.043 0.000 2.646 140 I HA 0.871 5.041 4.170 -0.000 0.000 0.299 140 I C 0.176 176.233 176.117 -0.099 0.000 1.036 140 I CA -0.912 60.331 61.300 -0.095 0.000 1.074 140 I CB 2.194 40.181 38.000 -0.022 0.000 1.258 140 I HN 0.406 nan 8.210 nan 0.000 0.430 141 G N 3.291 111.867 108.800 -0.373 0.000 2.766 141 G HA2 0.402 4.362 3.960 -0.000 0.000 0.288 141 G HA3 0.402 4.362 3.960 -0.000 0.000 0.288 141 G C -1.873 172.679 174.900 -0.580 0.000 1.408 141 G CA -1.014 43.813 45.100 -0.454 0.000 0.852 141 G HN 0.836 nan 8.290 nan 0.000 0.487 142 K N 0.014 120.198 120.400 -0.359 0.000 2.218 142 K HA 0.195 4.515 4.320 -0.000 0.000 0.276 142 K C 0.136 176.724 176.600 -0.019 0.000 1.022 142 K CA -0.316 55.831 56.287 -0.233 0.000 0.946 142 K CB 0.413 32.878 32.500 -0.057 0.000 1.000 142 K HN 0.492 nan 8.250 nan 0.000 0.468 143 N N 2.201 120.872 118.700 -0.049 0.000 2.508 143 N HA -0.046 4.694 4.740 -0.000 0.000 0.264 143 N C 0.787 176.321 175.510 0.040 0.000 1.216 143 N CA -0.003 53.052 53.050 0.008 0.000 0.943 143 N CB 0.956 39.431 38.487 -0.020 0.000 1.113 143 N HN 0.531 nan 8.380 nan 0.000 0.447 144 K N 1.142 121.573 120.400 0.051 0.000 2.020 144 K HA -0.217 4.103 4.320 -0.000 0.000 0.212 144 K C 0.240 176.850 176.600 0.016 0.000 1.050 144 K CA 1.650 57.956 56.287 0.031 0.000 0.929 144 K CB 0.065 32.575 32.500 0.017 0.000 0.714 144 K HN 0.577 nan 8.250 nan 0.000 0.443 145 D N 0.474 120.881 120.400 0.011 0.000 2.312 145 D HA -0.057 4.583 4.640 -0.000 0.000 0.211 145 D C 0.121 176.425 176.300 0.007 0.000 0.964 145 D CA 0.666 54.670 54.000 0.007 0.000 0.877 145 D CB -0.207 40.595 40.800 0.003 0.000 0.924 145 D HN 0.177 nan 8.370 nan 0.000 0.515 146 T N 3.345 117.903 114.554 0.006 0.000 2.817 146 T HA 0.157 4.506 4.350 -0.000 0.000 0.295 146 T C -2.374 172.336 174.700 0.017 0.000 0.958 146 T CA -1.085 61.019 62.100 0.006 0.000 1.157 146 T CB 1.129 69.993 68.868 -0.007 0.000 0.898 146 T HN -0.075 nan 8.240 nan 0.000 0.536 147 P HA -0.013 nan 4.420 nan 0.000 0.262 147 P C 1.213 178.534 177.300 0.035 0.000 1.182 147 P CA -0.154 62.960 63.100 0.024 0.000 0.761 147 P CB 0.478 32.190 31.700 0.021 0.000 0.795 148 V N 3.138 123.076 119.914 0.040 0.000 2.568 148 V HA -0.274 3.846 4.120 -0.000 0.000 0.253 148 V C 1.343 177.469 176.094 0.054 0.000 1.072 148 V CA 2.003 64.336 62.300 0.054 0.000 1.084 148 V CB -1.050 30.802 31.823 0.049 0.000 0.676 148 V HN 0.409 nan 8.190 nan 0.000 0.469 149 E N 0.338 120.563 120.200 0.042 0.000 2.409 149 E HA -0.076 4.274 4.350 -0.000 0.000 0.198 149 E C 1.747 178.371 176.600 0.039 0.000 1.024 149 E CA 0.963 57.385 56.400 0.037 0.000 0.861 149 E CB -0.131 29.587 29.700 0.030 0.000 0.788 149 E HN 0.817 nan 8.360 nan 0.000 0.521 150 Q N -1.233 118.594 119.800 0.044 0.000 2.110 150 Q HA 0.231 4.571 4.340 -0.000 0.000 0.232 150 Q C 1.425 177.462 176.000 0.061 0.000 0.810 150 Q CA 0.053 55.882 55.803 0.044 0.000 1.083 150 Q CB 1.274 30.030 28.738 0.029 0.000 1.193 150 Q HN 0.281 nan 8.270 nan 0.000 0.471 151 G N 2.383 111.239 108.800 0.094 0.000 2.432 151 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.219 151 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.219 151 G C 1.435 176.481 174.900 0.243 0.000 1.135 151 G CA 1.066 46.253 45.100 0.145 0.000 0.767 151 G HN 0.391 nan 8.290 nan 0.000 0.550 152 K N 0.544 121.077 120.400 0.222 0.000 2.160 152 K HA -0.162 4.157 4.320 -0.000 0.000 0.206 152 K C 1.549 178.253 176.600 0.173 0.000 1.047 152 K CA 1.725 58.148 56.287 0.226 0.000 0.930 152 K CB -0.345 32.208 32.500 0.088 0.000 0.720 152 K HN 0.147 nan 8.250 nan 0.000 0.450 153 D N 1.594 122.050 120.400 0.093 0.000 2.117 153 D HA -0.149 4.491 4.640 -0.000 0.000 0.197 153 D C 1.474 177.785 176.300 0.017 0.000 0.987 153 D CA 1.315 55.342 54.000 0.046 0.000 0.829 153 D CB -0.301 40.513 40.800 0.023 0.000 0.961 153 D HN 0.315 nan 8.370 nan 0.000 0.460 154 D N -0.200 120.180 120.400 -0.033 0.000 2.117 154 D HA -0.122 4.518 4.640 -0.000 0.000 0.198 154 D C 2.044 178.235 176.300 -0.181 0.000 0.982 154 D CA 0.743 54.654 54.000 -0.148 0.000 0.828 154 D CB -0.412 40.227 40.800 -0.267 0.000 0.967 154 D HN 0.351 nan 8.370 nan 0.000 0.464 155 Y N 0.687 120.979 120.300 -0.014 0.000 2.200 155 Y HA -0.055 4.495 4.550 -0.000 0.000 0.290 155 Y C 2.440 178.333 175.900 -0.011 0.000 1.137 155 Y CA 0.609 58.698 58.100 -0.018 0.000 1.163 155 Y CB -0.351 38.100 38.460 -0.016 0.000 0.988 155 Y HN -0.060 nan 8.280 nan 0.000 0.518 156 L N -0.499 120.810 121.223 0.143 0.000 2.046 156 L HA -0.236 4.104 4.340 -0.000 0.000 0.208 156 L C 2.198 179.094 176.870 0.042 0.000 1.077 156 L CA 1.386 56.272 54.840 0.077 0.000 0.747 156 L CB -0.699 41.393 42.059 0.054 0.000 0.896 156 L HN 0.303 nan 8.230 nan 0.000 0.432 157 I N -0.589 119.994 120.570 0.021 0.000 2.179 157 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 157 I C 1.821 177.943 176.117 0.007 0.000 1.088 157 I CA 0.491 61.794 61.300 0.005 0.000 1.357 157 I CB -0.208 37.782 38.000 -0.015 0.000 1.051 157 I HN 0.313 nan 8.210 nan 0.000 0.409 161 K N 1.427 121.880 120.400 0.088 0.000 2.366 161 K HA 0.098 4.418 4.320 -0.000 0.000 0.198 161 K C 2.136 178.832 176.600 0.160 0.000 1.044 161 K CA 1.423 57.775 56.287 0.108 0.000 0.973 161 K CB 0.269 32.801 32.500 0.053 0.000 0.767 161 K HN 0.337 nan 8.250 nan 0.000 0.475 162 I N -4.101 116.548 120.570 0.133 0.000 4.187 162 I HA 0.053 4.223 4.170 -0.000 0.000 0.326 162 I C 1.819 177.987 176.117 0.085 0.000 1.302 162 I CA -0.174 61.219 61.300 0.155 0.000 1.196 162 I CB -0.224 37.806 38.000 0.050 0.000 1.095 162 I HN -0.126 nan 8.210 nan 0.000 0.411 163 Y N 3.103 123.336 120.300 -0.112 0.000 2.173 163 Y HA -0.350 4.200 4.550 -0.000 0.000 0.282 163 Y C 2.556 178.211 175.900 -0.408 0.000 1.192 163 Y CA 2.374 60.316 58.100 -0.262 0.000 1.176 163 Y CB -0.068 38.184 38.460 -0.347 0.000 0.969 163 Y HN 0.343 nan 8.280 nan 0.000 0.519 164 A N -2.144 120.410 122.820 -0.444 0.000 2.208 164 A HA -0.020 4.300 4.320 -0.000 0.000 0.209 164 A C 0.953 178.077 177.584 -0.767 0.000 1.161 164 A CA 0.853 52.483 52.037 -0.677 0.000 0.782 164 A CB -0.708 17.829 19.000 -0.772 0.000 0.816 164 A HN 0.632 nan 8.150 nan 0.000 0.477 165 Y N -1.405 118.802 120.300 -0.154 0.000 2.500 165 Y HA 0.567 5.116 4.550 -0.000 0.000 0.246 165 Y C 1.004 176.811 175.900 -0.155 0.000 1.146 165 Y CA -0.210 57.815 58.100 -0.125 0.000 1.230 165 Y CB 0.146 38.552 38.460 -0.090 0.000 1.214 165 Y HN 0.246 nan 8.280 nan 0.000 0.526 166 A N 0.144 122.891 122.820 -0.121 0.000 2.312 166 A HA 0.658 4.978 4.320 -0.000 0.000 0.328 166 A C 1.438 178.898 177.584 -0.205 0.000 1.158 166 A CA 0.090 52.025 52.037 -0.171 0.000 0.821 166 A CB 0.690 19.568 19.000 -0.203 0.000 1.170 166 A HN 0.391 nan 8.150 nan 0.000 0.490 167 G N -0.004 108.685 108.800 -0.186 0.000 2.395 167 G HA2 0.312 4.271 3.960 -0.000 0.000 0.214 167 G HA3 0.312 4.271 3.960 -0.000 0.000 0.214 167 G C 0.275 175.158 174.900 -0.028 0.000 1.177 167 G CA 1.536 46.563 45.100 -0.121 0.000 0.794 167 G HN 1.185 nan 8.290 nan 0.000 0.532 168 Y N -1.928 118.322 120.300 -0.084 0.000 2.638 168 Y HA 0.728 5.278 4.550 -0.000 0.000 0.335 168 Y C -1.286 174.584 175.900 -0.049 0.000 1.155 168 Y CA -2.292 55.771 58.100 -0.061 0.000 1.046 168 Y CB 0.912 39.391 38.460 0.032 0.000 1.303 168 Y HN -0.071 nan 8.280 nan 0.000 0.460 169 I N 2.609 123.246 120.570 0.111 0.000 2.404 169 I HA 0.735 4.905 4.170 -0.000 0.000 0.293 169 I C -0.498 175.729 176.117 0.183 0.000 0.992 169 I CA -1.221 60.104 61.300 0.042 0.000 1.149 169 I CB 1.910 39.922 38.000 0.020 0.000 1.315 169 I HN 0.881 nan 8.210 nan 0.000 0.446 170 A N 7.655 130.555 122.820 0.134 0.000 2.271 170 A HA 0.657 4.976 4.320 -0.000 0.000 0.317 170 A C -0.496 177.150 177.584 0.102 0.000 1.245 170 A CA -0.516 51.623 52.037 0.169 0.000 0.857 170 A CB 0.463 19.591 19.000 0.213 0.000 1.175 170 A HN 0.523 nan 8.150 nan 0.000 0.512 171 I N 3.263 123.877 120.570 0.074 0.000 2.301 171 I HA 0.114 4.284 4.170 -0.000 0.000 0.292 171 I C 0.168 176.318 176.117 0.055 0.000 1.046 171 I CA -0.323 61.000 61.300 0.038 0.000 1.282 171 I CB 0.384 38.312 38.000 -0.119 0.000 1.409 171 I HN 0.643 nan 8.210 nan 0.000 0.484 172 N N 8.276 127.066 118.700 0.151 0.000 2.469 172 N HA 0.236 4.976 4.740 -0.000 0.000 0.239 172 N C 0.245 175.887 175.510 0.220 0.000 1.053 172 N CA -0.258 52.890 53.050 0.164 0.000 0.937 172 N CB 0.508 39.085 38.487 0.149 0.000 1.163 172 N HN 0.615 nan 8.380 nan 0.000 0.509 173 I N 0.641 121.277 120.570 0.109 0.000 3.817 173 I HA 0.295 4.465 4.170 -0.000 0.000 0.325 173 I C 0.186 176.326 176.117 0.039 0.000 1.550 173 I CA -0.306 61.039 61.300 0.076 0.000 1.100 173 I CB 0.125 38.089 38.000 -0.061 0.000 1.216 173 I HN 0.285 nan 8.210 nan 0.000 0.481 174 S N -1.036 114.714 115.700 0.084 0.000 2.701 174 S HA 0.204 4.674 4.470 -0.000 0.000 0.242 174 S C 0.639 175.275 174.600 0.061 0.000 1.025 174 S CA -0.312 57.918 58.200 0.049 0.000 1.016 174 S CB -0.035 63.191 63.200 0.044 0.000 0.977 174 S HN 0.393 nan 8.310 nan 0.000 0.546 175 S N 3.520 119.279 115.700 0.097 0.000 2.562 175 S HA 0.324 4.793 4.470 -0.000 0.000 0.281 175 S C -1.532 173.030 174.600 -0.064 0.000 1.333 175 S CA -0.942 57.263 58.200 0.009 0.000 1.052 175 S CB 0.942 64.067 63.200 -0.124 0.000 0.884 175 S HN 0.308 nan 8.310 nan 0.000 0.506 176 P HA 0.192 nan 4.420 nan 0.000 0.267 176 P C -0.062 177.176 177.300 -0.103 0.000 1.289 176 P CA 0.063 63.125 63.100 -0.063 0.000 0.866 176 P CB 0.181 31.862 31.700 -0.032 0.000 1.309 177 N N -0.202 118.388 118.700 -0.184 0.000 2.270 177 N HA 0.061 4.801 4.740 -0.000 0.000 0.198 177 N C -0.086 175.269 175.510 -0.259 0.000 1.117 177 N CA 0.507 53.434 53.050 -0.205 0.000 0.845 177 N CB 0.359 38.716 38.487 -0.216 0.000 0.980 177 N HN 0.027 nan 8.380 nan 0.000 0.486 178 T N 2.530 116.918 114.554 -0.276 0.000 2.833 178 T HA 0.306 4.656 4.350 -0.000 0.000 0.297 178 T C -2.664 171.978 174.700 -0.097 0.000 1.015 178 T CA -1.332 60.638 62.100 -0.217 0.000 0.963 178 T CB 2.233 70.930 68.868 -0.286 0.000 0.955 178 T HN -0.141 nan 8.240 nan 0.000 0.449 179 P HA 0.091 nan 4.420 nan 0.000 0.257 179 P C 1.149 178.448 177.300 -0.003 0.000 1.162 179 P CA 1.242 64.328 63.100 -0.024 0.000 0.762 179 P CB 0.075 31.765 31.700 -0.017 0.000 0.753 180 G N 2.714 111.520 108.800 0.010 0.000 2.220 180 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.269 180 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.269 180 G C 0.834 175.748 174.900 0.023 0.000 0.977 180 G CA 0.385 45.501 45.100 0.028 0.000 0.634 180 G HN 0.561 nan 8.290 nan 0.000 0.539 181 L N 0.715 121.948 121.223 0.016 0.000 2.043 181 L HA 0.029 4.369 4.340 -0.000 0.000 0.212 181 L C 2.712 179.575 176.870 -0.011 0.000 1.075 181 L CA 2.907 57.768 54.840 0.036 0.000 0.752 181 L CB -0.414 41.676 42.059 0.053 0.000 0.891 181 L HN 0.434 nan 8.230 nan 0.000 0.432 182 R N -1.119 119.357 120.500 -0.041 0.000 2.285 182 R HA -0.074 4.266 4.340 -0.000 0.000 0.213 182 R C 1.899 177.979 176.300 -0.367 0.000 1.068 182 R CA 1.223 57.239 56.100 -0.140 0.000 1.004 182 R CB -0.586 29.683 30.300 -0.051 0.000 0.873 182 R HN 0.656 nan 8.270 nan 0.000 0.467 183 T N -1.418 113.037 114.554 -0.165 0.000 3.035 183 T HA 0.004 4.354 4.350 -0.000 0.000 0.268 183 T C 1.752 176.307 174.700 -0.242 0.000 1.109 183 T CA 0.541 62.568 62.100 -0.121 0.000 1.119 183 T CB -0.087 68.847 68.868 0.110 0.000 0.900 183 T HN 0.163 nan 8.240 nan 0.000 0.503 184 L N 1.204 122.297 121.223 -0.216 0.000 2.465 184 L HA 0.024 4.364 4.340 -0.000 0.000 0.224 184 L C 2.559 179.292 176.870 -0.229 0.000 1.145 184 L CA 0.857 55.603 54.840 -0.157 0.000 0.834 184 L CB -0.536 41.469 42.059 -0.090 0.000 0.944 184 L HN 0.564 nan 8.230 nan 0.000 0.451 185 Q N -1.211 118.325 119.800 -0.440 0.000 2.204 185 Q HA 0.110 4.450 4.340 -0.000 0.000 0.209 185 Q C -0.546 175.306 176.000 -0.246 0.000 0.861 185 Q CA -0.141 55.453 55.803 -0.348 0.000 0.971 185 Q CB 0.051 28.591 28.738 -0.331 0.000 1.095 185 Q HN 0.379 nan 8.270 nan 0.000 0.486 186 Y N -0.225 120.080 120.300 0.008 0.000 2.393 186 Y HA 0.507 5.057 4.550 -0.000 0.000 0.341 186 Y C 1.389 177.296 175.900 0.012 0.000 0.988 186 Y CA -0.924 57.183 58.100 0.011 0.000 1.078 186 Y CB 1.660 40.127 38.460 0.012 0.000 1.203 186 Y HN 0.239 nan 8.280 nan 0.000 0.453 187 G N 2.048 110.959 108.800 0.185 0.000 2.616 187 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.361 187 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.361 187 G C 0.923 175.873 174.900 0.083 0.000 1.361 187 G CA 1.070 46.236 45.100 0.110 0.000 0.969 187 G HN 0.842 nan 8.290 nan 0.000 0.528 188 E N 0.157 120.398 120.200 0.068 0.000 2.147 188 E HA -0.172 4.178 4.350 -0.000 0.000 0.199 188 E C 3.014 179.634 176.600 0.033 0.000 1.005 188 E CA 1.442 57.873 56.400 0.052 0.000 0.810 188 E CB -0.358 29.369 29.700 0.045 0.000 0.736 188 E HN 0.669 nan 8.360 nan 0.000 0.460 189 A N 0.986 123.829 122.820 0.037 0.000 1.978 189 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 189 A C 2.138 179.707 177.584 -0.025 0.000 1.170 189 A CA 1.165 53.210 52.037 0.013 0.000 0.636 189 A CB -0.414 18.602 19.000 0.027 0.000 0.810 189 A HN 0.234 nan 8.150 nan 0.000 0.448 190 L N -0.162 121.047 121.223 -0.022 0.000 2.072 190 L HA -0.082 4.258 4.340 -0.000 0.000 0.205 190 L C 1.688 178.491 176.870 -0.113 0.000 1.079 190 L CA 2.234 57.034 54.840 -0.067 0.000 0.752 190 L CB -0.567 41.474 42.059 -0.030 0.000 0.906 190 L HN 0.330 nan 8.230 nan 0.000 0.436 191 D N -0.031 120.338 120.400 -0.050 0.000 2.123 191 D HA -0.198 4.441 4.640 -0.000 0.000 0.196 191 D C 1.585 177.772 176.300 -0.189 0.000 0.992 191 D CA 1.629 55.582 54.000 -0.079 0.000 0.833 191 D CB -0.095 40.781 40.800 0.127 0.000 0.954 191 D HN 0.469 nan 8.370 nan 0.000 0.455 192 D N 0.654 121.002 120.400 -0.087 0.000 2.149 192 D HA -0.072 4.568 4.640 -0.000 0.000 0.201 192 D C 2.291 178.526 176.300 -0.108 0.000 0.972 192 D CA 0.055 54.013 54.000 -0.069 0.000 0.835 192 D CB -0.221 40.566 40.800 -0.023 0.000 0.966 192 D HN 0.202 nan 8.370 nan 0.000 0.476 193 L N 0.632 121.777 121.223 -0.130 0.000 2.017 193 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 193 L C 2.363 179.116 176.870 -0.196 0.000 1.073 193 L CA 0.966 55.716 54.840 -0.149 0.000 0.745 193 L CB -0.171 41.779 42.059 -0.183 0.000 0.894 193 L HN 0.031 nan 8.230 nan 0.000 0.432 194 L N -1.107 119.941 121.223 -0.291 0.000 2.093 194 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 194 L C 2.472 179.168 176.870 -0.291 0.000 1.085 194 L CA 1.422 56.055 54.840 -0.345 0.000 0.755 194 L CB -0.925 40.790 42.059 -0.574 0.000 0.904 194 L HN 0.246 nan 8.230 nan 0.000 0.435 195 T N 0.091 114.455 114.554 -0.317 0.000 2.746 195 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 195 T C 2.038 176.716 174.700 -0.038 0.000 1.039 195 T CA 1.389 63.436 62.100 -0.089 0.000 1.142 195 T CB -0.163 68.692 68.868 -0.021 0.000 0.866 195 T HN 0.446 nan 8.240 nan 0.000 0.444 196 A N 1.027 123.813 122.820 -0.056 0.000 1.873 196 A HA 0.047 4.367 4.320 -0.000 0.000 0.215 196 A C 2.287 179.859 177.584 -0.020 0.000 1.186 196 A CA 1.016 53.038 52.037 -0.025 0.000 0.616 196 A CB -0.704 18.285 19.000 -0.018 0.000 0.823 196 A HN 0.498 nan 8.150 nan 0.000 0.442 197 I N -0.539 120.006 120.570 -0.042 0.000 2.179 197 I HA -0.246 3.924 4.170 -0.000 0.000 0.242 197 I C 2.373 178.487 176.117 -0.004 0.000 1.088 197 I CA 1.261 62.545 61.300 -0.026 0.000 1.357 197 I CB -0.219 37.744 38.000 -0.062 0.000 1.051 197 I HN 0.175 nan 8.210 nan 0.000 0.409 198 K N 0.527 120.929 120.400 0.003 0.000 2.097 198 K HA -0.162 4.158 4.320 -0.000 0.000 0.205 198 K C 1.779 178.402 176.600 0.039 0.000 1.050 198 K CA 1.093 57.405 56.287 0.041 0.000 0.938 198 K CB -0.781 31.766 32.500 0.079 0.000 0.718 198 K HN 0.419 nan 8.250 nan 0.000 0.442 199 N N 1.546 120.262 118.700 0.026 0.000 2.188 199 N HA -0.180 4.560 4.740 -0.000 0.000 0.184 199 N C 1.732 177.240 175.510 -0.003 0.000 1.018 199 N CA 1.141 54.202 53.050 0.019 0.000 0.858 199 N CB 0.148 38.645 38.487 0.016 0.000 0.989 199 N HN 0.058 nan 8.380 nan 0.000 0.426 200 K N 1.281 121.675 120.400 -0.010 0.000 2.097 200 K HA -0.105 4.215 4.320 -0.000 0.000 0.205 200 K C 2.199 178.755 176.600 -0.073 0.000 1.050 200 K CA 1.110 57.377 56.287 -0.033 0.000 0.938 200 K CB -0.230 32.262 32.500 -0.014 0.000 0.718 200 K HN 0.190 nan 8.250 nan 0.000 0.442 201 Q N 0.194 119.969 119.800 -0.040 0.000 2.084 201 Q HA -0.222 4.118 4.340 -0.000 0.000 0.202 201 Q C 1.788 177.748 176.000 -0.066 0.000 0.978 201 Q CA 1.927 57.697 55.803 -0.055 0.000 0.844 201 Q CB -0.224 28.512 28.738 -0.003 0.000 0.898 201 Q HN 0.387 nan 8.270 nan 0.000 0.426 202 N N 0.547 119.246 118.700 -0.002 0.000 2.120 202 N HA -0.173 4.567 4.740 -0.000 0.000 0.188 202 N C 1.204 176.695 175.510 -0.032 0.000 1.024 202 N CA 1.886 54.952 53.050 0.027 0.000 0.852 202 N CB -0.105 38.408 38.487 0.043 0.000 1.003 202 N HN 0.251 nan 8.380 nan 0.000 0.424 203 D N 0.015 120.373 120.400 -0.071 0.000 2.097 203 D HA -0.082 4.558 4.640 -0.000 0.000 0.197 203 D C 1.982 178.180 176.300 -0.170 0.000 0.984 203 D CA 0.722 54.664 54.000 -0.096 0.000 0.826 203 D CB -0.327 40.423 40.800 -0.084 0.000 0.973 203 D HN 0.320 nan 8.370 nan 0.000 0.460 204 L N 0.671 121.719 121.223 -0.292 0.000 2.131 204 L HA -0.183 4.156 4.340 -0.000 0.000 0.210 204 L C 2.600 179.198 176.870 -0.453 0.000 1.092 204 L CA 0.912 55.447 54.840 -0.509 0.000 0.759 204 L CB -0.346 41.025 42.059 -1.148 0.000 0.903 204 L HN 0.079 nan 8.230 nan 0.000 0.435 205 Q N 0.672 120.309 119.800 -0.271 0.000 2.079 205 Q HA -0.087 4.252 4.340 -0.000 0.000 0.200 205 Q C 1.376 177.364 176.000 -0.021 0.000 0.974 205 Q CA 1.064 56.875 55.803 0.014 0.000 0.840 205 Q CB 0.063 28.899 28.738 0.164 0.000 0.898 205 Q HN 0.473 nan 8.270 nan 0.000 0.430 209 H N 0.906 120.059 119.070 0.137 0.000 2.770 209 H HA -0.151 4.404 4.556 -0.000 0.000 0.309 209 H C 0.274 175.686 175.328 0.141 0.000 1.206 209 H CA 1.591 57.704 56.048 0.108 0.000 1.147 209 H CB -1.325 28.474 29.762 0.062 0.000 1.422 209 H HN 0.638 nan 8.280 nan 0.000 0.420 210 K N -1.441 119.122 120.400 0.272 0.000 2.598 210 K HA 0.426 4.745 4.320 -0.000 0.000 0.271 210 K C -1.702 175.096 176.600 0.330 0.000 0.947 210 K CA -1.025 55.412 56.287 0.249 0.000 0.854 210 K CB 1.663 34.263 32.500 0.167 0.000 1.401 210 K HN -0.019 nan 8.250 nan 0.000 0.415 211 Y N 2.251 122.633 120.300 0.136 0.000 2.385 211 Y HA 0.405 4.955 4.550 -0.000 0.000 0.341 211 Y C -1.123 174.803 175.900 0.043 0.000 0.965 211 Y CA -0.519 57.669 58.100 0.148 0.000 1.180 211 Y CB 1.307 39.827 38.460 0.099 0.000 1.139 211 Y HN 0.398 nan 8.280 nan 0.000 0.502 212 V N 9.671 129.373 119.914 -0.352 0.000 2.350 212 V HA 0.319 4.438 4.120 -0.000 0.000 0.276 212 V C -2.025 173.809 176.094 -0.433 0.000 1.028 212 V CA -1.998 60.025 62.300 -0.462 0.000 0.860 212 V CB 1.026 32.270 31.823 -0.965 0.000 0.990 212 V HN 0.694 nan 8.190 nan 0.000 0.453 213 P HA 0.265 nan 4.420 nan 0.000 0.269 213 P C -0.725 176.580 177.300 0.009 0.000 1.209 213 P CA 0.072 63.142 63.100 -0.049 0.000 0.776 213 P CB 1.299 33.078 31.700 0.131 0.000 0.876 214 I N 1.304 121.890 120.570 0.028 0.000 2.474 214 I HA 0.579 4.749 4.170 -0.000 0.000 0.294 214 I C 0.087 176.247 176.117 0.072 0.000 1.005 214 I CA -0.959 60.378 61.300 0.061 0.000 1.113 214 I CB 2.064 40.082 38.000 0.029 0.000 1.289 214 I HN 0.349 nan 8.210 nan 0.000 0.436 215 A N 5.713 128.591 122.820 0.096 0.000 2.386 215 A HA 0.807 5.127 4.320 -0.000 0.000 0.311 215 A C -1.004 176.611 177.584 0.051 0.000 1.068 215 A CA -0.536 51.535 52.037 0.056 0.000 0.743 215 A CB 1.676 20.688 19.000 0.021 0.000 1.258 215 A HN 0.407 nan 8.150 nan 0.000 0.429 216 V N 2.229 122.156 119.914 0.021 0.000 2.398 216 V HA 0.369 4.489 4.120 -0.000 0.000 0.286 216 V C 0.257 176.362 176.094 0.017 0.000 1.026 216 V CA -0.576 61.726 62.300 0.004 0.000 0.868 216 V CB 1.502 33.311 31.823 -0.024 0.000 0.982 216 V HN 0.870 nan 8.190 nan 0.000 0.443 217 K N 6.099 126.518 120.400 0.031 0.000 2.264 217 K HA 0.532 4.852 4.320 -0.000 0.000 0.277 217 K C -0.243 176.377 176.600 0.033 0.000 1.067 217 K CA -0.448 55.865 56.287 0.045 0.000 0.900 217 K CB 0.639 33.184 32.500 0.076 0.000 1.124 217 K HN 0.778 nan 8.250 nan 0.000 0.469 218 I N 0.590 121.175 120.570 0.025 0.000 2.783 218 I HA 0.591 4.761 4.170 -0.000 0.000 0.312 218 I C -0.052 176.083 176.117 0.030 0.000 0.988 218 I CA -0.987 60.323 61.300 0.018 0.000 1.182 218 I CB 1.625 39.635 38.000 0.016 0.000 1.368 218 I HN 0.504 nan 8.210 nan 0.000 0.511 219 A N 3.588 126.425 122.820 0.028 0.000 2.286 219 A HA 0.610 4.930 4.320 -0.000 0.000 0.286 219 A C -1.790 175.820 177.584 0.042 0.000 1.097 219 A CA -1.564 50.495 52.037 0.037 0.000 0.821 219 A CB 0.014 19.036 19.000 0.037 0.000 1.076 219 A HN 0.761 nan 8.150 nan 0.000 0.490 220 P HA 0.050 nan 4.420 nan 0.000 0.255 220 P C -0.374 176.950 177.300 0.040 0.000 1.248 220 P CA 0.577 63.699 63.100 0.037 0.000 0.807 220 P CB 0.291 32.011 31.700 0.032 0.000 1.150 221 D N 0.509 120.938 120.400 0.048 0.000 2.706 221 D HA 0.207 4.847 4.640 -0.000 0.000 0.236 221 D C 0.400 176.742 176.300 0.071 0.000 1.231 221 D CA 0.034 54.065 54.000 0.051 0.000 0.828 221 D CB 0.194 41.023 40.800 0.049 0.000 1.015 221 D HN 0.254 nan 8.370 nan 0.000 0.484 222 L N 0.786 122.053 121.223 0.073 0.000 2.325 222 L HA 0.244 4.584 4.340 -0.000 0.000 0.279 222 L C 1.099 178.000 176.870 0.052 0.000 1.054 222 L CA -0.697 54.197 54.840 0.090 0.000 0.804 222 L CB 1.536 43.657 42.059 0.103 0.000 1.200 222 L HN -0.044 nan 8.230 nan 0.000 0.436 223 S N 0.615 116.337 115.700 0.037 0.000 2.614 223 S HA 0.133 4.603 4.470 -0.000 0.000 0.265 223 S C 0.815 175.428 174.600 0.021 0.000 1.303 223 S CA -0.590 57.620 58.200 0.016 0.000 1.000 223 S CB 1.099 64.296 63.200 -0.005 0.000 0.935 223 S HN 0.706 nan 8.310 nan 0.000 0.551 224 E N 0.811 121.019 120.200 0.015 0.000 2.130 224 E HA -0.205 4.145 4.350 -0.000 0.000 0.196 224 E C 1.876 178.487 176.600 0.017 0.000 0.998 224 E CA 1.653 58.062 56.400 0.016 0.000 0.806 224 E CB -0.102 29.604 29.700 0.010 0.000 0.738 224 E HN 0.760 nan 8.360 nan 0.000 0.459 225 E N 0.361 120.568 120.200 0.012 0.000 2.107 225 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 225 E C 1.989 178.604 176.600 0.024 0.000 0.982 225 E CA 0.671 57.078 56.400 0.012 0.000 0.809 225 E CB 0.069 29.769 29.700 0.001 0.000 0.756 225 E HN 0.327 nan 8.360 nan 0.000 0.459 226 E N 1.022 121.239 120.200 0.029 0.000 2.051 226 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 226 E C 2.183 178.831 176.600 0.081 0.000 0.991 226 E CA 0.500 56.938 56.400 0.065 0.000 0.799 226 E CB -0.109 29.640 29.700 0.082 0.000 0.748 226 E HN 0.147 nan 8.360 nan 0.000 0.449 227 L N 1.430 122.692 121.223 0.064 0.000 2.187 227 L HA -0.163 4.177 4.340 -0.000 0.000 0.213 227 L C 1.951 178.848 176.870 0.045 0.000 1.100 227 L CA 1.540 56.414 54.840 0.055 0.000 0.765 227 L CB -0.382 41.702 42.059 0.043 0.000 0.904 227 L HN 0.214 nan 8.230 nan 0.000 0.437 228 I N -0.866 119.727 120.570 0.039 0.000 2.406 228 I HA -0.223 3.947 4.170 -0.000 0.000 0.249 228 I C 2.531 178.671 176.117 0.038 0.000 1.122 228 I CA 0.407 61.726 61.300 0.032 0.000 1.431 228 I CB -0.137 37.877 38.000 0.024 0.000 1.087 228 I HN 0.267 nan 8.210 nan 0.000 0.424 229 Q N 0.420 120.248 119.800 0.047 0.000 2.079 229 Q HA -0.112 4.228 4.340 -0.000 0.000 0.200 229 Q C 2.490 178.528 176.000 0.064 0.000 0.974 229 Q CA 1.310 57.146 55.803 0.055 0.000 0.840 229 Q CB -0.606 28.171 28.738 0.066 0.000 0.898 229 Q HN 0.354 nan 8.270 nan 0.000 0.430 230 V N 1.303 121.259 119.914 0.070 0.000 2.343 230 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 230 V C 2.376 178.500 176.094 0.051 0.000 1.051 230 V CA 1.781 64.118 62.300 0.062 0.000 1.036 230 V CB -1.120 30.737 31.823 0.057 0.000 0.654 230 V HN 0.324 nan 8.190 nan 0.000 0.451 231 A N 0.045 122.891 122.820 0.043 0.000 1.877 231 A HA -0.242 4.077 4.320 -0.000 0.000 0.216 231 A C 1.980 179.585 177.584 0.035 0.000 1.186 231 A CA 2.047 54.105 52.037 0.035 0.000 0.620 231 A CB -0.632 18.385 19.000 0.027 0.000 0.822 231 A HN 0.539 nan 8.150 nan 0.000 0.443 232 D N -0.688 119.733 120.400 0.035 0.000 2.144 232 D HA -0.083 4.557 4.640 -0.000 0.000 0.200 232 D C 2.197 178.518 176.300 0.035 0.000 0.978 232 D CA 1.454 55.470 54.000 0.026 0.000 0.833 232 D CB -0.389 40.424 40.800 0.022 0.000 0.961 232 D HN 0.378 nan 8.370 nan 0.000 0.470 233 S N -0.279 115.462 115.700 0.068 0.000 2.368 233 S HA -0.039 4.431 4.470 -0.000 0.000 0.224 233 S C 2.059 176.767 174.600 0.180 0.000 1.029 233 S CA 0.489 58.771 58.200 0.137 0.000 0.988 233 S CB -0.228 63.066 63.200 0.157 0.000 0.838 233 S HN 0.168 nan 8.310 nan 0.000 0.462 234 L N 1.000 122.290 121.223 0.111 0.000 2.079 234 L HA -0.083 4.257 4.340 -0.000 0.000 0.210 234 L C 2.398 179.317 176.870 0.081 0.000 1.081 234 L CA 0.999 55.897 54.840 0.096 0.000 0.752 234 L CB -0.645 41.447 42.059 0.054 0.000 0.896 234 L HN 0.248 nan 8.230 nan 0.000 0.433 235 V N -0.365 119.578 119.914 0.047 0.000 2.358 235 V HA -0.219 3.901 4.120 -0.000 0.000 0.246 235 V C 2.593 178.683 176.094 -0.007 0.000 1.047 235 V CA 1.532 63.846 62.300 0.022 0.000 1.035 235 V CB -0.596 31.233 31.823 0.010 0.000 0.658 235 V HN 0.401 nan 8.190 nan 0.000 0.452 236 R N -0.571 119.895 120.500 -0.056 0.000 2.081 236 R HA -0.113 4.227 4.340 -0.000 0.000 0.235 236 R C 1.988 178.141 176.300 -0.245 0.000 1.131 236 R CA 1.309 57.301 56.100 -0.180 0.000 0.960 236 R CB -0.371 29.746 30.300 -0.305 0.000 0.856 236 R HN 0.607 nan 8.270 nan 0.000 0.436 237 H N 0.609 119.691 119.070 0.019 0.000 2.536 237 H HA 0.126 4.682 4.556 -0.000 0.000 0.276 237 H C 0.098 175.447 175.328 0.036 0.000 1.019 237 H CA -0.014 56.048 56.048 0.023 0.000 1.159 237 H CB -0.089 29.682 29.762 0.016 0.000 1.373 237 H HN 0.232 nan 8.280 nan 0.000 0.584 238 N N 0.979 119.737 118.700 0.096 0.000 2.727 238 N HA -0.178 4.562 4.740 -0.000 0.000 0.249 238 N C -0.173 175.408 175.510 0.118 0.000 1.048 238 N CA 0.316 53.420 53.050 0.091 0.000 0.714 238 N CB -0.977 37.561 38.487 0.085 0.000 0.959 238 N HN 0.302 nan 8.380 nan 0.000 0.544 239 I N 1.229 121.865 120.570 0.110 0.000 2.692 239 I HA -0.047 4.123 4.170 -0.000 0.000 0.284 239 I C 1.836 178.007 176.117 0.090 0.000 1.159 239 I CA 0.308 61.664 61.300 0.094 0.000 1.423 239 I CB 0.456 38.497 38.000 0.068 0.000 1.380 239 I HN 0.104 nan 8.210 nan 0.000 0.580 240 D N 4.028 124.488 120.400 0.101 0.000 2.269 240 D HA 0.065 4.705 4.640 -0.000 0.000 0.208 240 D C 0.924 177.257 176.300 0.054 0.000 0.963 240 D CA 0.694 54.758 54.000 0.106 0.000 0.864 240 D CB 0.671 41.562 40.800 0.150 0.000 0.936 240 D HN 0.745 nan 8.370 nan 0.000 0.505 241 G N -0.434 108.383 108.800 0.028 0.000 2.523 241 G HA2 0.394 4.354 3.960 -0.000 0.000 0.291 241 G HA3 0.394 4.354 3.960 -0.000 0.000 0.291 241 G C -2.065 172.830 174.900 -0.009 0.000 1.450 241 G CA -0.477 44.618 45.100 -0.009 0.000 0.790 241 G HN 0.028 nan 8.290 nan 0.000 0.496 242 V N 0.613 120.515 119.914 -0.021 0.000 2.709 242 V HA 0.750 4.870 4.120 -0.000 0.000 0.308 242 V C -0.870 175.214 176.094 -0.018 0.000 1.062 242 V CA -0.973 61.322 62.300 -0.009 0.000 0.901 242 V CB 1.557 33.380 31.823 0.001 0.000 1.003 242 V HN 0.663 nan 8.190 nan 0.000 0.425 243 I N 6.333 126.903 120.570 0.001 0.000 2.339 243 I HA 0.749 4.919 4.170 -0.000 0.000 0.290 243 I C 0.164 176.294 176.117 0.022 0.000 0.994 243 I CA -0.373 60.932 61.300 0.009 0.000 1.191 243 I CB 1.639 39.663 38.000 0.039 0.000 1.343 243 I HN 0.759 nan 8.210 nan 0.000 0.458 244 A N 4.810 127.641 122.820 0.018 0.000 2.359 244 A HA 0.834 5.154 4.320 -0.000 0.000 0.303 244 A C -0.208 177.395 177.584 0.032 0.000 1.066 244 A CA -0.435 51.617 52.037 0.026 0.000 0.730 244 A CB 1.436 20.447 19.000 0.019 0.000 1.211 244 A HN 0.705 nan 8.150 nan 0.000 0.439 245 T N -0.480 114.099 114.554 0.042 0.000 2.742 245 T HA 0.550 4.900 4.350 -0.000 0.000 0.282 245 T C -0.016 174.717 174.700 0.055 0.000 1.025 245 T CA -0.847 61.279 62.100 0.044 0.000 1.020 245 T CB 1.279 70.170 68.868 0.039 0.000 1.317 245 T HN 0.494 nan 8.240 nan 0.000 0.538 246 N N 0.189 118.921 118.700 0.053 0.000 2.443 246 N HA 0.364 5.104 4.740 -0.000 0.000 0.294 246 N C 0.248 175.784 175.510 0.043 0.000 1.289 246 N CA 0.098 53.183 53.050 0.059 0.000 0.966 246 N CB 1.336 39.860 38.487 0.062 0.000 1.122 246 N HN 0.978 nan 8.380 nan 0.000 0.569 247 T N -2.349 112.225 114.554 0.033 0.000 2.766 247 T HA 0.205 4.555 4.350 -0.000 0.000 0.295 247 T C 0.475 175.186 174.700 0.017 0.000 1.024 247 T CA -0.347 61.763 62.100 0.017 0.000 1.018 247 T CB 0.773 69.640 68.868 -0.002 0.000 1.002 247 T HN 0.381 nan 8.240 nan 0.000 0.532 248 T N 0.041 114.603 114.554 0.013 0.000 2.932 248 T HA 0.511 4.861 4.350 -0.000 0.000 0.289 248 T C 0.948 175.652 174.700 0.006 0.000 1.039 248 T CA -0.959 61.148 62.100 0.013 0.000 1.024 248 T CB 0.767 69.644 68.868 0.014 0.000 1.090 248 T HN 0.601 nan 8.240 nan 0.000 0.496 249 L N 1.537 122.765 121.223 0.007 0.000 2.477 249 L HA 0.260 4.600 4.340 -0.000 0.000 0.220 249 L C 0.958 177.826 176.870 -0.003 0.000 1.106 249 L CA 0.087 54.927 54.840 0.001 0.000 0.851 249 L CB -0.081 41.981 42.059 0.004 0.000 0.994 249 L HN 0.701 nan 8.230 nan 0.000 0.462 250 D N -0.006 120.395 120.400 0.001 0.000 2.423 250 D HA -0.032 4.608 4.640 -0.000 0.000 0.238 250 D C 0.950 177.246 176.300 -0.007 0.000 1.142 250 D CA 0.379 54.378 54.000 -0.002 0.000 0.884 250 D CB 0.668 41.469 40.800 0.002 0.000 1.199 250 D HN -0.111 nan 8.370 nan 0.000 0.438 251 R N 1.347 121.840 120.500 -0.011 0.000 2.539 251 R HA 0.036 4.376 4.340 -0.000 0.000 0.342 251 R C 1.592 177.883 176.300 -0.014 0.000 0.941 251 R CA 0.377 56.468 56.100 -0.015 0.000 1.146 251 R CB -0.341 29.945 30.300 -0.023 0.000 1.541 251 R HN 0.575 nan 8.270 nan 0.000 0.525 252 S N 0.330 116.023 115.700 -0.011 0.000 2.462 252 S HA -0.075 4.395 4.470 -0.000 0.000 0.243 252 S C 1.622 176.216 174.600 -0.010 0.000 1.003 252 S CA 0.983 59.177 58.200 -0.010 0.000 0.970 252 S CB -0.182 63.014 63.200 -0.007 0.000 0.762 252 S HN 0.283 nan 8.310 nan 0.000 0.510 253 L N 1.080 122.297 121.223 -0.010 0.000 2.640 253 L HA 0.286 4.626 4.340 -0.000 0.000 0.230 253 L C 1.108 177.970 176.870 -0.014 0.000 1.123 253 L CA 0.064 54.898 54.840 -0.010 0.000 0.900 253 L CB 0.790 42.843 42.059 -0.009 0.000 1.146 253 L HN 0.422 nan 8.230 nan 0.000 0.484 254 V N -4.866 115.039 119.914 -0.015 0.000 3.159 254 V HA 0.253 4.373 4.120 -0.000 0.000 0.333 254 V C 0.675 176.757 176.094 -0.020 0.000 1.424 254 V CA -0.583 61.707 62.300 -0.018 0.000 1.125 254 V CB -0.172 31.640 31.823 -0.018 0.000 1.075 254 V HN 0.079 nan 8.190 nan 0.000 0.482 255 Q N 2.053 121.842 119.800 -0.019 0.000 2.428 255 Q HA 0.407 4.746 4.340 -0.000 0.000 0.276 255 Q C 1.082 177.070 176.000 -0.019 0.000 1.059 255 Q CA 1.833 57.623 55.803 -0.020 0.000 0.923 255 Q CB 0.515 29.243 28.738 -0.017 0.000 1.283 255 Q HN 1.117 nan 8.270 nan 0.000 0.447 259 N N 0.628 119.276 118.700 -0.085 0.000 2.965 259 N HA -0.227 4.513 4.740 -0.000 0.000 0.232 259 N C 1.160 176.575 175.510 -0.158 0.000 0.913 259 N CA 1.598 54.548 53.050 -0.166 0.000 0.981 259 N CB -2.272 36.148 38.487 -0.112 0.000 1.077 259 N HN 0.828 nan 8.380 nan 0.000 0.589 260 C N -0.299 118.944 119.300 -0.095 0.000 2.409 260 C HA -0.033 4.427 4.460 -0.000 0.000 0.284 260 C C 1.770 176.703 174.990 -0.095 0.000 1.354 260 C CA 0.843 59.815 59.018 -0.077 0.000 1.787 260 C CB -0.535 27.174 27.740 -0.051 0.000 1.900 260 C HN 0.277 nan 8.230 nan 0.000 0.520 261 D N -0.216 120.111 120.400 -0.121 0.000 2.348 261 D HA 0.014 4.654 4.640 -0.000 0.000 0.211 261 D C 0.761 176.965 176.300 -0.160 0.000 0.998 261 D CA 0.553 54.482 54.000 -0.119 0.000 0.873 261 D CB -0.288 40.450 40.800 -0.104 0.000 0.925 261 D HN 0.599 nan 8.370 nan 0.000 0.524 262 Q N 1.207 120.853 119.800 -0.256 0.000 2.304 262 Q HA 0.033 4.373 4.340 -0.000 0.000 0.301 262 Q C 0.175 176.066 176.000 -0.180 0.000 1.063 262 Q CA 0.652 56.246 55.803 -0.348 0.000 0.947 262 Q CB 0.377 28.682 28.738 -0.722 0.000 1.201 262 Q HN -0.001 nan 8.270 nan 0.000 0.389 263 T N 1.514 115.993 114.554 -0.125 0.000 2.884 263 T HA 0.551 4.901 4.350 -0.000 0.000 0.298 263 T C 0.473 175.165 174.700 -0.014 0.000 0.998 263 T CA 0.425 62.493 62.100 -0.054 0.000 1.124 263 T CB 0.876 69.724 68.868 -0.035 0.000 0.931 263 T HN 0.774 nan 8.240 nan 0.000 0.531 264 G N 1.419 110.212 108.800 -0.012 0.000 2.320 264 G HA2 0.421 4.381 3.960 -0.000 0.000 0.274 264 G HA3 0.421 4.381 3.960 -0.000 0.000 0.274 264 G C -0.583 174.314 174.900 -0.005 0.000 1.324 264 G CA -0.480 44.621 45.100 0.002 0.000 0.957 264 G HN 0.884 nan 8.290 nan 0.000 0.481 265 G N -0.784 108.014 108.800 -0.003 0.000 2.372 265 G HA2 0.694 4.653 3.960 -0.000 0.000 0.323 265 G HA3 0.694 4.653 3.960 -0.000 0.000 0.323 265 G C -0.816 174.084 174.900 -0.001 0.000 1.152 265 G CA -0.383 44.714 45.100 -0.006 0.000 0.906 265 G HN 1.199 nan 8.290 nan 0.000 0.460 266 L N 3.011 124.235 121.223 0.002 0.000 2.292 266 L HA 0.689 5.029 4.340 -0.000 0.000 0.284 266 L C 0.573 177.447 176.870 0.008 0.000 1.065 266 L CA -0.177 54.668 54.840 0.008 0.000 0.806 266 L CB 1.178 43.241 42.059 0.006 0.000 1.175 266 L HN 0.623 nan 8.230 nan 0.000 0.431 267 S N 3.032 118.739 115.700 0.012 0.000 2.745 267 S HA 1.035 5.505 4.470 -0.000 0.000 0.306 267 S C 0.047 174.680 174.600 0.056 0.000 1.137 267 S CA -0.179 58.032 58.200 0.017 0.000 0.900 267 S CB 1.251 64.429 63.200 -0.036 0.000 1.176 267 S HN 1.775 nan 8.310 nan 0.000 0.520 268 G N 1.373 110.222 108.800 0.082 0.000 2.587 268 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.212 268 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.212 268 G C 0.253 175.176 174.900 0.039 0.000 1.327 268 G CA 0.431 45.590 45.100 0.098 0.000 0.898 268 G HN 1.002 nan 8.290 nan 0.000 0.551 269 R N 1.135 121.626 120.500 -0.014 0.000 2.119 269 R HA -0.036 4.304 4.340 -0.000 0.000 0.246 269 R C -0.070 176.223 176.300 -0.012 0.000 1.146 269 R CA 2.835 58.921 56.100 -0.023 0.000 0.962 269 R CB -1.503 28.754 30.300 -0.072 0.000 0.863 269 R HN 0.428 nan 8.270 nan 0.000 0.442 270 P HA -0.090 nan 4.420 nan 0.000 0.231 270 P C 0.871 178.174 177.300 0.005 0.000 1.158 270 P CA 0.905 64.001 63.100 -0.007 0.000 0.763 270 P CB 0.060 31.755 31.700 -0.010 0.000 0.805 271 L N -1.488 119.744 121.223 0.015 0.000 2.515 271 L HA 0.047 4.387 4.340 -0.000 0.000 0.223 271 L C 2.329 179.214 176.870 0.025 0.000 1.079 271 L CA 0.525 55.378 54.840 0.022 0.000 0.857 271 L CB -0.220 41.857 42.059 0.030 0.000 1.050 271 L HN -0.069 nan 8.230 nan 0.000 0.476 272 Q N 0.321 120.137 119.800 0.027 0.000 2.065 272 Q HA -0.334 4.006 4.340 -0.000 0.000 0.213 272 Q C 2.225 178.239 176.000 0.024 0.000 1.012 272 Q CA 2.742 58.562 55.803 0.029 0.000 0.876 272 Q CB -0.255 28.499 28.738 0.026 0.000 0.954 272 Q HN 0.550 nan 8.270 nan 0.000 0.413 273 L N 0.370 121.604 121.223 0.017 0.000 2.072 273 L HA -0.168 4.172 4.340 -0.000 0.000 0.205 273 L C 2.591 179.470 176.870 0.015 0.000 1.079 273 L CA 1.542 56.390 54.840 0.015 0.000 0.752 273 L CB -0.318 41.747 42.059 0.010 0.000 0.906 273 L HN 0.174 nan 8.230 nan 0.000 0.436 274 K N -0.843 119.566 120.400 0.015 0.000 2.063 274 K HA -0.232 4.088 4.320 -0.000 0.000 0.208 274 K C 2.269 178.881 176.600 0.020 0.000 1.048 274 K CA 1.802 58.099 56.287 0.016 0.000 0.928 274 K CB -0.219 32.291 32.500 0.016 0.000 0.713 274 K HN 0.353 nan 8.250 nan 0.000 0.442 275 S N -0.353 115.361 115.700 0.023 0.000 2.368 275 S HA -0.109 4.361 4.470 -0.000 0.000 0.224 275 S C 1.800 176.414 174.600 0.023 0.000 1.029 275 S CA 1.915 60.131 58.200 0.027 0.000 0.988 275 S CB -0.422 62.798 63.200 0.033 0.000 0.838 275 S HN 0.481 nan 8.310 nan 0.000 0.462 276 T N 2.010 116.577 114.554 0.022 0.000 2.788 276 T HA -0.015 4.335 4.350 -0.000 0.000 0.268 276 T C 1.724 176.433 174.700 0.015 0.000 1.044 276 T CA 1.249 63.360 62.100 0.019 0.000 1.139 276 T CB -0.309 68.570 68.868 0.018 0.000 0.867 276 T HN 0.374 nan 8.240 nan 0.000 0.454 277 E N 0.795 121.004 120.200 0.015 0.000 2.150 277 E HA 0.055 4.405 4.350 -0.000 0.000 0.193 277 E C 2.152 178.761 176.600 0.014 0.000 0.985 277 E CA 0.556 56.964 56.400 0.013 0.000 0.814 277 E CB -0.276 29.432 29.700 0.012 0.000 0.752 277 E HN 0.518 nan 8.360 nan 0.000 0.466 278 I N 0.541 121.121 120.570 0.017 0.000 2.353 278 I HA -0.191 3.979 4.170 -0.000 0.000 0.248 278 I C 2.239 178.366 176.117 0.017 0.000 1.119 278 I CA 0.612 61.923 61.300 0.019 0.000 1.417 278 I CB -0.092 37.922 38.000 0.023 0.000 1.078 278 I HN 0.036 nan 8.210 nan 0.000 0.421 279 I N 0.383 120.962 120.570 0.015 0.000 2.315 279 I HA -0.288 3.882 4.170 -0.000 0.000 0.248 279 I C 2.742 178.864 176.117 0.009 0.000 1.117 279 I CA 1.151 62.457 61.300 0.011 0.000 1.404 279 I CB -0.363 37.643 38.000 0.009 0.000 1.071 279 I HN 0.199 nan 8.210 nan 0.000 0.419 280 R N 1.152 121.657 120.500 0.009 0.000 2.073 280 R HA -0.144 4.196 4.340 -0.000 0.000 0.234 280 R C 2.457 178.762 176.300 0.008 0.000 1.134 280 R CA 1.436 57.541 56.100 0.008 0.000 0.952 280 R CB -0.097 30.208 30.300 0.008 0.000 0.850 280 R HN 0.203 nan 8.270 nan 0.000 0.433 281 R N 0.240 120.746 120.500 0.011 0.000 2.092 281 R HA -0.062 4.278 4.340 -0.000 0.000 0.231 281 R C 2.381 178.689 176.300 0.012 0.000 1.119 281 R CA 1.180 57.287 56.100 0.011 0.000 0.970 281 R CB -0.294 30.015 30.300 0.013 0.000 0.864 281 R HN 0.305 nan 8.270 nan 0.000 0.440 282 L N 0.037 121.268 121.223 0.013 0.000 1.994 282 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 282 L C 2.417 179.293 176.870 0.010 0.000 1.071 282 L CA 1.590 56.438 54.840 0.013 0.000 0.745 282 L CB -0.438 41.629 42.059 0.013 0.000 0.892 282 L HN 0.222 nan 8.230 nan 0.000 0.431 283 S N -0.261 115.443 115.700 0.006 0.000 2.387 283 S HA -0.243 4.227 4.470 -0.000 0.000 0.230 283 S C 1.941 176.543 174.600 0.005 0.000 1.035 283 S CA 1.648 59.850 58.200 0.003 0.000 1.014 283 S CB -0.308 62.893 63.200 0.001 0.000 0.836 283 S HN 0.347 nan 8.310 nan 0.000 0.466 284 L N 1.760 122.986 121.223 0.006 0.000 2.017 284 L HA -0.017 4.323 4.340 -0.000 0.000 0.208 284 L C 2.423 179.297 176.870 0.007 0.000 1.073 284 L CA 2.414 57.258 54.840 0.006 0.000 0.745 284 L CB -0.931 41.132 42.059 0.007 0.000 0.894 284 L HN 0.330 nan 8.230 nan 0.000 0.432 285 E N -0.549 119.656 120.200 0.009 0.000 2.072 285 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 285 E C 2.159 178.765 176.600 0.009 0.000 0.985 285 E CA 1.494 57.900 56.400 0.010 0.000 0.801 285 E CB -0.390 29.319 29.700 0.014 0.000 0.750 285 E HN 0.520 nan 8.360 nan 0.000 0.452 286 L N 0.141 121.370 121.223 0.009 0.000 2.083 286 L HA -0.128 4.212 4.340 -0.000 0.000 0.209 286 L C 0.955 177.829 176.870 0.006 0.000 1.083 286 L CA 0.949 55.794 54.840 0.008 0.000 0.752 286 L CB -0.638 41.426 42.059 0.008 0.000 0.899 286 L HN 0.281 nan 8.230 nan 0.000 0.433 287 N N 0.098 118.800 118.700 0.004 0.000 2.725 287 N HA -0.208 4.531 4.740 -0.000 0.000 0.251 287 N C 0.740 176.251 175.510 0.002 0.000 1.031 287 N CA 0.918 53.970 53.050 0.003 0.000 0.720 287 N CB -1.085 37.404 38.487 0.003 0.000 0.930 287 N HN 0.567 nan 8.380 nan 0.000 0.543 288 G N -0.866 107.935 108.800 0.002 0.000 2.189 288 G HA2 -0.414 3.546 3.960 -0.000 0.000 0.267 288 G HA3 -0.414 3.546 3.960 -0.000 0.000 0.267 288 G C 1.097 175.999 174.900 0.003 0.000 0.975 288 G CA 0.780 45.880 45.100 0.001 0.000 0.644 288 G HN 0.632 nan 8.290 nan 0.000 0.537 289 R N -0.536 119.967 120.500 0.004 0.000 2.189 289 R HA 0.243 4.583 4.340 -0.000 0.000 0.223 289 R C 0.924 177.231 176.300 0.011 0.000 1.092 289 R CA 1.539 57.643 56.100 0.007 0.000 0.989 289 R CB -0.161 30.143 30.300 0.007 0.000 0.876 289 R HN 0.872 nan 8.270 nan 0.000 0.457 290 L N -3.084 118.144 121.223 0.009 0.000 2.565 290 L HA 0.523 4.863 4.340 -0.000 0.000 0.261 290 L C -2.963 173.907 176.870 -0.000 0.000 0.932 290 L CA -2.463 52.384 54.840 0.012 0.000 0.878 290 L CB 1.662 43.733 42.059 0.021 0.000 1.333 290 L HN -0.237 nan 8.230 nan 0.000 0.409 291 P HA 0.275 nan 4.420 nan 0.000 0.269 291 P C -0.825 176.450 177.300 -0.041 0.000 1.217 291 P CA 0.189 63.271 63.100 -0.030 0.000 0.783 291 P CB 1.086 32.761 31.700 -0.042 0.000 0.898 292 I N 1.841 122.380 120.570 -0.052 0.000 2.465 292 I HA 0.368 4.537 4.170 -0.000 0.000 0.291 292 I C 0.348 176.418 176.117 -0.079 0.000 1.014 292 I CA -0.949 60.321 61.300 -0.051 0.000 1.093 292 I CB 1.740 39.722 38.000 -0.029 0.000 1.267 292 I HN 0.146 nan 8.210 nan 0.000 0.431 293 I N 5.268 125.788 120.570 -0.083 0.000 2.306 293 I HA 0.318 4.487 4.170 -0.000 0.000 0.288 293 I C 0.695 176.786 176.117 -0.043 0.000 1.036 293 I CA -0.264 60.976 61.300 -0.100 0.000 1.221 293 I CB 1.304 39.226 38.000 -0.129 0.000 1.385 293 I HN 0.630 nan 8.210 nan 0.000 0.472 294 G N 5.350 114.131 108.800 -0.032 0.000 2.372 294 G HA2 0.517 4.477 3.960 -0.000 0.000 0.283 294 G HA3 0.517 4.477 3.960 -0.000 0.000 0.283 294 G C -1.018 173.895 174.900 0.021 0.000 1.177 294 G CA -0.285 44.815 45.100 -0.001 0.000 0.842 294 G HN 0.403 nan 8.290 nan 0.000 0.503 295 V N 1.168 121.106 119.914 0.040 0.000 3.048 295 V HA 0.929 5.049 4.120 -0.000 0.000 0.303 295 V C -0.192 175.943 176.094 0.069 0.000 1.214 295 V CA 0.504 62.844 62.300 0.066 0.000 0.984 295 V CB 1.934 33.807 31.823 0.083 0.000 1.054 295 V HN 2.127 nan 8.190 nan 0.000 0.430 296 G N 3.209 112.060 108.800 0.084 0.000 2.789 296 G HA2 0.524 4.484 3.960 -0.000 0.000 0.353 296 G HA3 0.524 4.484 3.960 -0.000 0.000 0.353 296 G C 0.701 175.645 174.900 0.073 0.000 1.220 296 G CA 0.344 45.489 45.100 0.074 0.000 1.204 296 G HN 2.392 nan 8.290 nan 0.000 0.574 297 G N 0.481 109.334 108.800 0.088 0.000 2.155 297 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.257 297 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.257 297 G C 0.682 175.634 174.900 0.087 0.000 0.983 297 G CA 0.506 45.654 45.100 0.080 0.000 0.676 297 G HN 1.515 nan 8.290 nan 0.000 0.528 298 I N 1.828 122.461 120.570 0.104 0.000 2.581 298 I HA 0.228 4.397 4.170 -0.000 0.000 0.285 298 I C 0.663 176.855 176.117 0.126 0.000 1.129 298 I CA 0.713 62.074 61.300 0.101 0.000 1.397 298 I CB 0.627 38.688 38.000 0.102 0.000 1.399 298 I HN 0.300 nan 8.210 nan 0.000 0.537 299 D N 3.455 123.917 120.400 0.104 0.000 2.636 299 D HA 0.126 4.766 4.640 -0.000 0.000 0.270 299 D C -0.160 176.196 176.300 0.094 0.000 1.430 299 D CA -0.215 53.855 54.000 0.118 0.000 0.796 299 D CB 0.314 41.177 40.800 0.105 0.000 1.117 299 D HN 0.442 nan 8.370 nan 0.000 0.480 300 S N -1.568 114.181 115.700 0.081 0.000 2.611 300 S HA 0.270 4.740 4.470 -0.000 0.000 0.270 300 S C 0.758 175.396 174.600 0.063 0.000 1.131 300 S CA -0.270 57.971 58.200 0.068 0.000 0.826 300 S CB 1.051 64.282 63.200 0.053 0.000 1.095 300 S HN 0.288 nan 8.310 nan 0.000 0.461 301 V N 0.534 120.486 119.914 0.063 0.000 2.343 301 V HA -0.045 4.075 4.120 -0.000 0.000 0.247 301 V C 1.917 178.040 176.094 0.049 0.000 1.051 301 V CA 1.517 63.857 62.300 0.066 0.000 1.036 301 V CB -1.133 30.742 31.823 0.088 0.000 0.654 301 V HN 0.810 nan 8.190 nan 0.000 0.451 302 I N 1.393 121.985 120.570 0.037 0.000 2.226 302 I HA -0.134 4.036 4.170 -0.000 0.000 0.245 302 I C 2.999 179.134 176.117 0.031 0.000 1.100 302 I CA 1.909 63.226 61.300 0.028 0.000 1.374 302 I CB -1.873 36.139 38.000 0.020 0.000 1.057 302 I HN 0.461 nan 8.210 nan 0.000 0.413 303 A N 1.077 123.919 122.820 0.037 0.000 1.883 303 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 303 A C 2.610 180.218 177.584 0.039 0.000 1.186 303 A CA 2.181 54.241 52.037 0.038 0.000 0.624 303 A CB -0.826 18.203 19.000 0.048 0.000 0.822 303 A HN 0.414 nan 8.150 nan 0.000 0.444 304 A N -0.235 122.612 122.820 0.045 0.000 1.877 304 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 304 A C 2.242 179.844 177.584 0.030 0.000 1.186 304 A CA 1.591 53.653 52.037 0.041 0.000 0.620 304 A CB -0.525 18.503 19.000 0.046 0.000 0.822 304 A HN 0.543 nan 8.150 nan 0.000 0.443 305 R N -0.459 120.059 120.500 0.030 0.000 2.120 305 R HA -0.131 4.209 4.340 -0.000 0.000 0.234 305 R C 2.044 178.355 176.300 0.018 0.000 1.123 305 R CA 1.456 57.569 56.100 0.023 0.000 0.975 305 R CB -0.286 30.029 30.300 0.025 0.000 0.866 305 R HN 0.695 nan 8.270 nan 0.000 0.446 306 E N 0.332 120.544 120.200 0.020 0.000 2.106 306 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 306 E C 1.889 178.498 176.600 0.015 0.000 0.984 306 E CA 0.813 57.223 56.400 0.017 0.000 0.806 306 E CB 0.185 29.896 29.700 0.019 0.000 0.750 306 E HN 0.105 nan 8.360 nan 0.000 0.458 307 K N 0.619 121.029 120.400 0.017 0.000 2.057 307 K HA -0.117 4.203 4.320 -0.000 0.000 0.207 307 K C 2.103 178.705 176.600 0.005 0.000 1.049 307 K CA 0.750 57.045 56.287 0.013 0.000 0.931 307 K CB -0.246 32.264 32.500 0.017 0.000 0.714 307 K HN 0.160 nan 8.250 nan 0.000 0.440 308 I N 1.228 121.800 120.570 0.004 0.000 2.142 308 I HA -0.221 3.949 4.170 -0.000 0.000 0.240 308 I C 2.428 178.545 176.117 -0.001 0.000 1.078 308 I CA 1.321 62.619 61.300 -0.003 0.000 1.343 308 I CB -1.472 36.527 38.000 -0.001 0.000 1.046 308 I HN 0.026 nan 8.210 nan 0.000 0.405 309 A N 0.782 123.604 122.820 0.004 0.000 1.978 309 A HA -0.110 4.210 4.320 -0.000 0.000 0.220 309 A C 2.458 180.044 177.584 0.004 0.000 1.170 309 A CA 1.832 53.872 52.037 0.004 0.000 0.636 309 A CB -0.679 18.325 19.000 0.007 0.000 0.810 309 A HN 0.450 nan 8.150 nan 0.000 0.448 310 A N -2.153 120.669 122.820 0.004 0.000 2.119 310 A HA 0.366 4.686 4.320 -0.000 0.000 0.217 310 A C 1.774 179.359 177.584 0.001 0.000 1.153 310 A CA 1.691 53.730 52.037 0.004 0.000 0.692 310 A CB -0.517 18.488 19.000 0.007 0.000 0.799 310 A HN 1.712 nan 8.150 nan 0.000 0.458 311 G N -3.079 105.720 108.800 -0.002 0.000 2.559 311 G HA2 0.292 4.252 3.960 -0.000 0.000 0.202 311 G HA3 0.292 4.252 3.960 -0.000 0.000 0.202 311 G C 0.294 175.185 174.900 -0.015 0.000 0.992 311 G CA 0.033 45.129 45.100 -0.006 0.000 0.764 311 G HN 1.258 nan 8.290 nan 0.000 0.525 312 A N 0.490 123.300 122.820 -0.018 0.000 2.371 312 A HA 0.763 5.083 4.320 -0.000 0.000 0.257 312 A C 1.316 178.873 177.584 -0.046 0.000 1.089 312 A CA 1.026 53.043 52.037 -0.033 0.000 0.794 312 A CB 0.810 19.792 19.000 -0.029 0.000 1.029 312 A HN 0.731 nan 8.150 nan 0.000 0.488 313 S N 0.274 115.929 115.700 -0.074 0.000 2.497 313 S HA 0.328 4.798 4.470 -0.000 0.000 0.221 313 S C 0.306 174.824 174.600 -0.136 0.000 1.037 313 S CA 0.224 58.370 58.200 -0.090 0.000 0.920 313 S CB -0.184 62.956 63.200 -0.100 0.000 0.800 313 S HN 0.552 nan 8.310 nan 0.000 0.505 314 L N 0.933 122.057 121.223 -0.164 0.000 2.409 314 L HA 0.743 5.083 4.340 -0.000 0.000 0.255 314 L C -1.144 175.659 176.870 -0.113 0.000 1.027 314 L CA -1.115 53.604 54.840 -0.201 0.000 0.834 314 L CB 2.201 44.017 42.059 -0.405 0.000 1.426 314 L HN -0.018 nan 8.230 nan 0.000 0.411 315 V N -1.537 118.335 119.914 -0.070 0.000 3.114 315 V HA 0.696 4.816 4.120 -0.000 0.000 0.308 315 V C -1.269 174.844 176.094 0.032 0.000 1.168 315 V CA -0.603 61.691 62.300 -0.009 0.000 1.015 315 V CB 1.981 33.815 31.823 0.017 0.000 1.050 315 V HN 0.862 nan 8.190 nan 0.000 0.433 316 Q N 2.163 122.001 119.800 0.064 0.000 2.484 316 Q HA 0.841 5.181 4.340 -0.000 0.000 0.285 316 Q C -1.138 174.945 176.000 0.138 0.000 1.097 316 Q CA -0.832 55.032 55.803 0.101 0.000 0.802 316 Q CB 3.280 32.071 28.738 0.090 0.000 1.444 316 Q HN 0.979 nan 8.270 nan 0.000 0.429 317 I N -2.554 118.121 120.570 0.175 0.000 2.894 317 I HA 0.519 4.689 4.170 -0.000 0.000 0.302 317 I C -1.366 174.930 176.117 0.298 0.000 1.188 317 I CA -0.634 60.809 61.300 0.239 0.000 1.014 317 I CB 2.055 40.212 38.000 0.262 0.000 1.242 317 I HN 0.765 nan 8.210 nan 0.000 0.430 318 Y N 2.493 122.923 120.300 0.216 0.000 3.309 318 Y HA 0.203 4.753 4.550 -0.000 0.000 0.164 318 Y C 1.977 178.064 175.900 0.313 0.000 0.908 318 Y CA 1.300 59.548 58.100 0.246 0.000 1.843 318 Y CB -0.253 38.305 38.460 0.164 0.000 1.407 318 Y HN 0.624 nan 8.280 nan 0.000 0.308 319 S N 0.780 116.801 115.700 0.535 0.000 2.365 319 S HA -0.171 4.299 4.470 -0.000 0.000 0.225 319 S C 2.090 177.020 174.600 0.550 0.000 1.039 319 S CA 1.779 60.244 58.200 0.441 0.000 1.033 319 S CB -1.132 62.255 63.200 0.313 0.000 0.887 319 S HN 0.716 nan 8.310 nan 0.000 0.447 320 G N 0.558 109.633 108.800 0.459 0.000 2.450 320 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.220 320 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.220 320 G C 1.205 176.368 174.900 0.439 0.000 1.130 320 G CA 0.739 46.091 45.100 0.420 0.000 0.760 320 G HN 0.491 nan 8.290 nan 0.000 0.557 321 F N 1.323 121.441 119.950 0.280 0.000 2.186 321 F HA 0.118 4.645 4.527 -0.000 0.000 0.299 321 F C 2.355 178.265 175.800 0.182 0.000 1.090 321 F CA 0.497 58.616 58.000 0.198 0.000 1.307 321 F CB -0.162 38.981 39.000 0.239 0.000 1.019 321 F HN 0.119 nan 8.300 nan 0.000 0.489 322 I N -1.192 119.480 120.570 0.169 0.000 2.353 322 I HA -0.281 3.888 4.170 -0.000 0.000 0.248 322 I C 2.061 178.221 176.117 0.073 0.000 1.119 322 I CA 1.222 62.534 61.300 0.020 0.000 1.417 322 I CB -0.523 37.502 38.000 0.042 0.000 1.078 322 I HN 0.026 nan 8.210 nan 0.000 0.421 323 F N 0.869 120.990 119.950 0.284 0.000 2.293 323 F HA -0.034 4.493 4.527 -0.000 0.000 0.297 323 F C 2.173 178.127 175.800 0.258 0.000 1.089 323 F CA 1.043 59.216 58.000 0.289 0.000 1.377 323 F CB -0.030 39.123 39.000 0.254 0.000 1.051 323 F HN -0.137 nan 8.300 nan 0.000 0.511 324 K N -0.297 120.306 120.400 0.339 0.000 2.373 324 K HA 0.320 4.640 4.320 -0.000 0.000 0.200 324 K C 0.991 177.462 176.600 -0.216 0.000 1.054 324 K CA 0.437 56.833 56.287 0.182 0.000 1.065 324 K CB 0.659 33.255 32.500 0.160 0.000 0.886 324 K HN 0.236 nan 8.250 nan 0.000 0.546 325 G N 2.254 110.657 108.800 -0.661 0.000 2.692 325 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.248 325 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.248 325 G C -2.074 172.565 174.900 -0.437 0.000 1.340 325 G CA -0.348 43.908 45.100 -1.406 0.000 0.896 325 G HN -0.058 nan 8.290 nan 0.000 0.570 326 P HA -0.075 nan 4.420 nan 0.000 0.216 326 P C -1.100 176.172 177.300 -0.047 0.000 1.154 326 P CA 2.819 65.924 63.100 0.009 0.000 0.865 326 P CB -0.555 31.128 31.700 -0.029 0.000 0.789 327 P HA -0.180 nan 4.420 nan 0.000 0.217 327 P C 1.683 178.981 177.300 -0.004 0.000 1.148 327 P CA 1.149 64.234 63.100 -0.025 0.000 0.834 327 P CB -0.465 31.229 31.700 -0.010 0.000 0.783 328 L N -1.114 120.116 121.223 0.010 0.000 2.046 328 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 328 L C 2.185 179.053 176.870 -0.003 0.000 1.077 328 L CA 1.684 56.551 54.840 0.046 0.000 0.747 328 L CB -0.570 41.558 42.059 0.114 0.000 0.896 328 L HN -0.054 nan 8.230 nan 0.000 0.432 329 I N -0.156 120.365 120.570 -0.081 0.000 2.127 329 I HA -0.383 3.787 4.170 -0.000 0.000 0.241 329 I C 2.626 178.648 176.117 -0.158 0.000 1.075 329 I CA 1.552 62.709 61.300 -0.238 0.000 1.334 329 I CB -0.458 37.226 38.000 -0.527 0.000 1.040 329 I HN 0.260 nan 8.210 nan 0.000 0.405 330 K N 1.196 121.527 120.400 -0.114 0.000 2.032 330 K HA -0.230 4.090 4.320 -0.000 0.000 0.209 330 K C 2.010 178.580 176.600 -0.049 0.000 1.048 330 K CA 1.828 58.067 56.287 -0.080 0.000 0.927 330 K CB -0.032 32.439 32.500 -0.049 0.000 0.712 330 K HN 0.362 nan 8.250 nan 0.000 0.441 331 E N 0.531 120.738 120.200 0.011 0.000 2.031 331 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 331 E C 2.168 178.822 176.600 0.092 0.000 0.994 331 E CA 1.550 58.013 56.400 0.104 0.000 0.800 331 E CB -0.172 29.602 29.700 0.124 0.000 0.752 331 E HN 0.346 nan 8.360 nan 0.000 0.447 332 I N 0.989 121.585 120.570 0.044 0.000 2.099 332 I HA -0.272 3.898 4.170 -0.000 0.000 0.239 332 I C 2.472 178.592 176.117 0.004 0.000 1.066 332 I CA 1.024 62.348 61.300 0.039 0.000 1.324 332 I CB -0.407 37.610 38.000 0.028 0.000 1.037 332 I HN 0.005 nan 8.210 nan 0.000 0.401 333 V N 0.499 120.390 119.914 -0.038 0.000 2.332 333 V HA -0.286 3.833 4.120 -0.000 0.000 0.248 333 V C 2.490 178.532 176.094 -0.087 0.000 1.055 333 V CA 2.498 64.768 62.300 -0.050 0.000 1.038 333 V CB -1.143 30.641 31.823 -0.065 0.000 0.651 333 V HN 0.481 nan 8.190 nan 0.000 0.450 334 T N -1.071 113.384 114.554 -0.164 0.000 2.788 334 T HA -0.155 4.195 4.350 -0.000 0.000 0.268 334 T C 1.602 176.033 174.700 -0.448 0.000 1.044 334 T CA 1.611 63.507 62.100 -0.339 0.000 1.139 334 T CB -0.255 68.303 68.868 -0.516 0.000 0.867 334 T HN 0.604 nan 8.240 nan 0.000 0.454 335 H N -1.060 118.012 119.070 0.003 0.000 2.874 335 H HA 0.430 4.986 4.556 -0.000 0.000 0.264 335 H C 1.111 176.443 175.328 0.008 0.000 1.007 335 H CA -0.492 55.560 56.048 0.007 0.000 1.207 335 H CB 0.312 30.080 29.762 0.009 0.000 1.487 335 H HN 0.332 nan 8.280 nan 0.000 0.505 336 I N 0.000 120.622 120.570 0.087 0.000 2.984 336 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 336 I CA 0.000 61.336 61.300 0.060 0.000 1.566 336 I CB 0.000 38.022 38.000 0.036 0.000 1.214 336 I HN 0.000 nan 8.210 nan 0.000 0.494