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 1lgy_1_C DATA FIRST_RESID 5 DATA SEQUENCE KVVAATTAQI QEFTKYAGIA ATAYcRSVVP GNKWDCVQCQ KWVPDGKIIT DATA SEQUENCE TFTSLLSDTN GYVLRSDKQK TIYLVFRGTN SFRSAITDIV FNFSDYKPVK DATA SEQUENCE GAKVHAGFLS SYEQVVNDYF PVVQEQLTAH PTYKVIVTGH SLGGAQALLA DATA SEQUENCE GMDLYQREPR LSPKNLSIFT VGGPRVGNPT FAYYVESTGI PFQRTVHKRD DATA SEQUENCE IVPHVPPQSF GFLHPGVESW IKSGTSNVQI cTSEIETKDc SNSIVPFTSI DATA SEQUENCE LDHLSYFDIN EGScL 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.622 176.600 0.037 0.000 0.988 5 K CA 0.000 56.304 56.287 0.029 0.000 0.838 5 K CB 0.000 32.514 32.500 0.023 0.000 1.064 6 V N 2.641 122.582 119.914 0.046 0.000 2.419 6 V HA 0.536 4.656 4.120 0.000 0.000 0.287 6 V C -0.825 175.309 176.094 0.067 0.000 1.017 6 V CA -0.876 61.462 62.300 0.063 0.000 0.844 6 V CB 1.532 33.393 31.823 0.063 0.000 1.011 6 V HN 0.017 nan 8.190 nan 0.000 0.429 7 V N 2.076 122.037 119.914 0.078 0.000 2.864 7 V HA 0.987 5.107 4.120 0.000 0.000 0.314 7 V C 0.458 176.608 176.094 0.093 0.000 1.073 7 V CA -0.970 61.375 62.300 0.076 0.000 0.956 7 V CB 1.661 33.526 31.823 0.071 0.000 1.023 7 V HN 0.836 nan 8.190 nan 0.000 0.435 8 A N 1.736 124.604 122.820 0.080 0.000 2.327 8 A HA 0.806 5.126 4.320 0.000 0.000 0.255 8 A C 0.514 178.161 177.584 0.104 0.000 1.099 8 A CA 0.117 52.207 52.037 0.088 0.000 0.801 8 A CB 0.278 19.317 19.000 0.063 0.000 1.062 8 A HN 2.059 nan 8.150 nan 0.000 0.496 9 A N 0.467 123.361 122.820 0.123 0.000 2.260 9 A HA 0.571 4.891 4.320 0.000 0.000 0.314 9 A C 0.451 178.082 177.584 0.078 0.000 1.257 9 A CA 0.058 52.178 52.037 0.137 0.000 0.871 9 A CB 0.064 19.207 19.000 0.238 0.000 1.166 9 A HN 1.070 nan 8.150 nan 0.000 0.522 10 T N 1.312 115.891 114.554 0.041 0.000 2.932 10 T HA 0.199 4.549 4.350 0.000 0.000 0.312 10 T C 1.880 176.569 174.700 -0.019 0.000 1.071 10 T CA 0.718 62.822 62.100 0.008 0.000 1.128 10 T CB 0.289 69.151 68.868 -0.010 0.000 0.984 10 T HN 1.052 nan 8.240 nan 0.000 0.549 11 T N 2.598 117.141 114.554 -0.018 0.000 2.833 11 T HA -0.092 4.258 4.350 0.000 0.000 0.269 11 T C 2.229 176.880 174.700 -0.083 0.000 1.054 11 T CA 1.191 63.270 62.100 -0.035 0.000 1.135 11 T CB -0.659 68.197 68.868 -0.020 0.000 0.869 11 T HN 0.702 nan 8.240 nan 0.000 0.466 12 A N 2.132 124.903 122.820 -0.081 0.000 1.892 12 A HA -0.234 4.086 4.320 0.000 0.000 0.218 12 A C 2.455 179.919 177.584 -0.200 0.000 1.188 12 A CA 2.085 54.057 52.037 -0.109 0.000 0.631 12 A CB -0.967 17.986 19.000 -0.079 0.000 0.822 12 A HN 0.700 nan 8.150 nan 0.000 0.447 13 Q N -0.513 119.131 119.800 -0.260 0.000 2.046 13 Q HA -0.030 4.310 4.340 0.000 0.000 0.200 13 Q C 2.012 177.507 176.000 -0.842 0.000 0.975 13 Q CA 1.465 56.926 55.803 -0.570 0.000 0.836 13 Q CB -0.370 28.046 28.738 -0.537 0.000 0.896 13 Q HN 0.719 nan 8.270 nan 0.000 0.428 14 I N 0.876 121.215 120.570 -0.384 0.000 2.315 14 I HA -0.340 3.830 4.170 0.000 0.000 0.251 14 I C 2.394 178.292 176.117 -0.365 0.000 1.125 14 I CA 1.318 62.507 61.300 -0.185 0.000 1.392 14 I CB -0.260 37.726 38.000 -0.023 0.000 1.065 14 I HN 0.340 nan 8.210 nan 0.000 0.424 15 Q N -0.094 119.517 119.800 -0.316 0.000 2.269 15 Q HA -0.171 4.169 4.340 0.000 0.000 0.201 15 Q C 2.033 177.799 176.000 -0.391 0.000 0.946 15 Q CA 0.921 56.548 55.803 -0.293 0.000 0.877 15 Q CB 0.165 28.803 28.738 -0.167 0.000 0.963 15 Q HN 0.520 nan 8.270 nan 0.000 0.472 16 E N -0.111 119.848 120.200 -0.401 0.000 2.028 16 E HA -0.129 4.221 4.350 0.000 0.000 0.190 16 E C 1.484 177.899 176.600 -0.308 0.000 0.984 16 E CA 0.613 56.787 56.400 -0.377 0.000 0.800 16 E CB 0.107 29.662 29.700 -0.241 0.000 0.758 16 E HN 0.196 nan 8.360 nan 0.000 0.448 17 F N 0.926 120.768 119.950 -0.180 0.000 2.236 17 F HA -0.199 4.328 4.527 0.000 0.000 0.302 17 F C 2.431 177.977 175.800 -0.424 0.000 1.073 17 F CA 1.242 59.175 58.000 -0.111 0.000 1.336 17 F CB -1.244 37.773 39.000 0.028 0.000 1.040 17 F HN 0.063 nan 8.300 nan 0.000 0.507 18 T N -0.642 113.512 114.554 -0.668 0.000 2.896 18 T HA -0.119 4.232 4.350 0.000 0.000 0.263 18 T C 2.029 176.245 174.700 -0.807 0.000 1.050 18 T CA 0.906 62.575 62.100 -0.718 0.000 1.140 18 T CB -0.068 68.407 68.868 -0.654 0.000 0.877 18 T HN 0.190 nan 8.240 nan 0.000 0.457 19 K N 0.494 120.185 120.400 -1.182 0.000 2.001 19 K HA -0.182 4.138 4.320 0.000 0.000 0.214 19 K C 1.771 177.573 176.600 -1.330 0.000 1.050 19 K CA 1.757 56.962 56.287 -1.803 0.000 0.934 19 K CB -0.282 31.361 32.500 -1.427 0.000 0.718 19 K HN 0.364 nan 8.250 nan 0.000 0.443 20 Y N -0.109 119.868 120.300 -0.539 0.000 2.561 20 Y HA 0.073 4.623 4.550 0.000 0.000 0.291 20 Y C 2.106 177.915 175.900 -0.152 0.000 1.141 20 Y CA 0.547 58.470 58.100 -0.295 0.000 1.303 20 Y CB -0.332 37.972 38.460 -0.260 0.000 1.015 20 Y HN 0.203 nan 8.280 nan 0.000 0.547 21 A N 0.036 122.830 122.820 -0.045 0.000 1.929 21 A HA 0.012 4.332 4.320 0.000 0.000 0.216 21 A C 2.558 180.148 177.584 0.009 0.000 1.176 21 A CA 1.460 53.541 52.037 0.074 0.000 0.628 21 A CB -1.189 17.970 19.000 0.264 0.000 0.816 21 A HN 0.429 nan 8.150 nan 0.000 0.444 22 G N -0.208 108.486 108.800 -0.176 0.000 2.403 22 G HA2 -0.090 3.871 3.960 0.000 0.000 0.216 22 G HA3 -0.090 3.871 3.960 0.000 0.000 0.216 22 G C 1.477 176.381 174.900 0.007 0.000 1.154 22 G CA 1.021 46.069 45.100 -0.087 0.000 0.784 22 G HN 0.450 nan 8.290 nan 0.000 0.538 23 I N 1.064 121.587 120.570 -0.077 0.000 2.500 23 I HA -0.002 4.169 4.170 0.000 0.000 0.252 23 I C 3.158 179.380 176.117 0.175 0.000 1.142 23 I CA 0.644 62.009 61.300 0.109 0.000 1.451 23 I CB 0.006 38.039 38.000 0.055 0.000 1.093 23 I HN 0.216 nan 8.210 nan 0.000 0.430 24 A N 0.800 123.701 122.820 0.136 0.000 1.972 24 A HA -0.146 4.174 4.320 0.000 0.000 0.219 24 A C 2.432 180.135 177.584 0.199 0.000 1.169 24 A CA 1.750 53.876 52.037 0.148 0.000 0.635 24 A CB -0.627 18.468 19.000 0.158 0.000 0.810 24 A HN 0.419 nan 8.150 nan 0.000 0.446 25 A N -0.406 122.532 122.820 0.196 0.000 2.168 25 A HA 0.039 4.359 4.320 0.000 0.000 0.215 25 A C 2.197 179.932 177.584 0.253 0.000 1.152 25 A CA 1.909 54.095 52.037 0.248 0.000 0.716 25 A CB -0.987 18.091 19.000 0.131 0.000 0.794 25 A HN 0.730 nan 8.150 nan 0.000 0.465 26 T N -3.490 111.184 114.554 0.200 0.000 3.067 26 T HA 0.298 4.648 4.350 0.000 0.000 0.261 26 T C 1.637 176.460 174.700 0.205 0.000 1.110 26 T CA 0.943 63.129 62.100 0.142 0.000 1.113 26 T CB -0.165 68.737 68.868 0.057 0.000 0.917 26 T HN 0.434 nan 8.240 nan 0.000 0.499 27 A N 0.062 123.010 122.820 0.213 0.000 2.209 27 A HA 0.183 4.504 4.320 0.000 0.000 0.212 27 A C 1.535 179.030 177.584 -0.148 0.000 1.158 27 A CA 0.419 52.499 52.037 0.073 0.000 0.742 27 A CB -0.858 18.059 19.000 -0.138 0.000 0.790 27 A HN 0.621 nan 8.150 nan 0.000 0.472 28 Y N -1.254 119.115 120.300 0.114 0.000 2.482 28 Y HA 0.108 4.658 4.550 0.000 0.000 0.270 28 Y C 0.914 176.842 175.900 0.046 0.000 1.152 28 Y CA -0.876 57.273 58.100 0.080 0.000 1.292 28 Y CB -0.294 38.213 38.460 0.078 0.000 1.070 28 Y HN 0.223 nan 8.280 nan 0.000 0.528 29 c N 1.927 120.613 118.600 0.144 0.000 2.464 29 c HA 0.164 4.734 4.570 0.000 0.000 0.370 29 c C 1.864 175.981 174.090 0.044 0.000 1.267 29 c CA -0.849 55.520 56.329 0.066 0.000 1.781 29 c CB 0.047 42.560 42.510 0.005 0.000 2.431 29 c HN 0.474 nan 8.230 nan 0.000 0.556 30 R N 1.855 122.379 120.500 0.039 0.000 2.237 30 R HA -0.098 4.242 4.340 0.000 0.000 0.219 30 R C 2.098 178.406 176.300 0.012 0.000 1.080 30 R CA 1.531 57.647 56.100 0.028 0.000 0.995 30 R CB -0.120 30.197 30.300 0.027 0.000 0.875 30 R HN 0.897 nan 8.270 nan 0.000 0.462 31 S N -0.530 115.169 115.700 -0.002 0.000 2.461 31 S HA -0.022 4.448 4.470 0.000 0.000 0.228 31 S C 1.994 176.585 174.600 -0.015 0.000 1.005 31 S CA 0.521 58.714 58.200 -0.012 0.000 0.942 31 S CB -0.087 63.096 63.200 -0.030 0.000 0.776 31 S HN -0.016 nan 8.310 nan 0.000 0.514 32 V N 0.690 120.592 119.914 -0.020 0.000 2.326 32 V HA 0.248 4.369 4.120 0.000 0.000 0.238 32 V C 1.033 177.118 176.094 -0.016 0.000 1.038 32 V CA 1.017 63.298 62.300 -0.031 0.000 1.032 32 V CB 0.010 31.799 31.823 -0.056 0.000 0.675 32 V HN 0.492 nan 8.190 nan 0.000 0.467 33 V N 2.796 122.722 119.914 0.019 0.000 2.483 33 V HA 0.513 4.633 4.120 0.000 0.000 0.297 33 V C -2.073 174.031 176.094 0.017 0.000 1.027 33 V CA -1.558 60.754 62.300 0.019 0.000 0.855 33 V CB 2.247 34.083 31.823 0.022 0.000 0.995 33 V HN 0.287 nan 8.190 nan 0.000 0.424 34 P HA 0.201 nan 4.420 nan 0.000 0.261 34 P C 1.119 178.430 177.300 0.019 0.000 1.268 34 P CA 0.574 63.686 63.100 0.020 0.000 0.833 34 P CB 0.663 32.380 31.700 0.030 0.000 1.231 35 G N 0.815 109.623 108.800 0.014 0.000 2.471 35 G HA2 -0.188 3.772 3.960 0.000 0.000 0.219 35 G HA3 -0.188 3.772 3.960 0.000 0.000 0.219 35 G C 0.904 175.811 174.900 0.013 0.000 1.125 35 G CA 0.016 45.123 45.100 0.012 0.000 0.775 35 G HN 0.306 nan 8.290 nan 0.000 0.548 36 N N -1.178 117.528 118.700 0.010 0.000 2.816 36 N HA -0.125 4.615 4.740 0.000 0.000 0.247 36 N C -0.594 174.929 175.510 0.022 0.000 1.100 36 N CA 0.963 54.019 53.050 0.011 0.000 0.687 36 N CB -0.627 37.871 38.487 0.019 0.000 1.003 36 N HN 0.354 nan 8.380 nan 0.000 0.554 37 K N 0.069 120.485 120.400 0.026 0.000 2.427 37 K HA 0.333 4.653 4.320 0.000 0.000 0.252 37 K C -0.890 175.764 176.600 0.090 0.000 0.931 37 K CA -0.456 55.860 56.287 0.049 0.000 0.793 37 K CB 1.431 33.938 32.500 0.012 0.000 1.211 37 K HN 0.217 nan 8.250 nan 0.000 0.426 38 W N 5.966 127.199 121.300 -0.111 0.000 2.286 38 W HA 0.173 4.833 4.660 0.000 0.000 0.296 38 W C -0.944 175.523 176.519 -0.085 0.000 0.911 38 W CA -0.390 56.880 57.345 -0.126 0.000 1.761 38 W CB 0.691 30.069 29.460 -0.136 0.000 1.820 38 W HN 0.746 nan 8.180 nan 0.000 0.403 39 D N 1.458 121.712 120.400 -0.244 0.000 2.615 39 D HA 0.031 4.672 4.640 0.000 0.000 0.274 39 D C 0.796 176.940 176.300 -0.259 0.000 1.512 39 D CA -0.141 53.725 54.000 -0.223 0.000 0.803 39 D CB -1.164 39.578 40.800 -0.097 0.000 1.182 39 D HN 0.047 nan 8.370 nan 0.000 0.473 40 C N -0.678 118.411 119.300 -0.353 0.000 2.713 40 C HA 0.455 4.915 4.460 0.000 0.000 0.330 40 C C 2.028 176.843 174.990 -0.292 0.000 1.416 40 C CA -0.516 58.335 59.018 -0.279 0.000 2.351 40 C CB 0.430 28.000 27.740 -0.283 0.000 2.388 40 C HN 0.083 nan 8.230 nan 0.000 0.729 41 V N 1.143 120.931 119.914 -0.210 0.000 2.323 41 V HA -0.122 3.998 4.120 0.000 0.000 0.244 41 V C 2.831 178.786 176.094 -0.231 0.000 1.041 41 V CA 1.816 64.000 62.300 -0.193 0.000 1.025 41 V CB -0.945 30.798 31.823 -0.134 0.000 0.656 41 V HN 0.869 nan 8.190 nan 0.000 0.451 42 Q N -0.658 119.028 119.800 -0.190 0.000 2.224 42 Q HA -0.157 4.183 4.340 0.000 0.000 0.203 42 Q C 2.410 178.282 176.000 -0.213 0.000 0.970 42 Q CA 1.656 57.387 55.803 -0.120 0.000 0.865 42 Q CB -0.961 27.808 28.738 0.052 0.000 0.922 42 Q HN 0.682 nan 8.270 nan 0.000 0.445 43 C N 0.597 119.578 119.300 -0.533 0.000 2.413 43 C HA -0.163 4.297 4.460 0.000 0.000 0.276 43 C C 2.701 177.362 174.990 -0.548 0.000 1.236 43 C CA 0.980 59.311 59.018 -1.145 0.000 1.735 43 C CB -0.742 25.948 27.740 -1.752 0.000 2.031 43 C HN 0.478 nan 8.230 nan 0.000 0.474 44 Q N 0.614 120.173 119.800 -0.401 0.000 2.187 44 Q HA -0.052 4.289 4.340 0.000 0.000 0.199 44 Q C 2.228 178.110 176.000 -0.196 0.000 0.957 44 Q CA 1.240 56.920 55.803 -0.204 0.000 0.857 44 Q CB -0.286 28.334 28.738 -0.198 0.000 0.929 44 Q HN 0.651 nan 8.270 nan 0.000 0.453 45 K N -1.088 119.116 120.400 -0.326 0.000 2.002 45 K HA -0.162 4.159 4.320 0.000 0.000 0.209 45 K C 1.327 177.582 176.600 -0.575 0.000 1.048 45 K CA 1.648 57.598 56.287 -0.563 0.000 0.930 45 K CB -0.192 31.799 32.500 -0.849 0.000 0.714 45 K HN 0.280 nan 8.250 nan 0.000 0.438 46 W N -0.343 120.915 121.300 -0.070 0.000 2.812 46 W HA 0.126 4.787 4.660 0.000 0.000 0.263 46 W C 0.368 176.873 176.519 -0.023 0.000 1.284 46 W CA -0.469 56.832 57.345 -0.073 0.000 1.430 46 W CB 0.907 30.297 29.460 -0.118 0.000 1.088 46 W HN -0.116 nan 8.180 nan 0.000 0.623 47 V N 2.162 122.241 119.914 0.275 0.000 2.791 47 V HA 0.220 4.340 4.120 0.000 0.000 0.258 47 V C -1.766 174.531 176.094 0.338 0.000 0.875 47 V CA -1.776 60.671 62.300 0.246 0.000 0.922 47 V CB 0.973 32.878 31.823 0.137 0.000 1.034 47 V HN -0.219 nan 8.190 nan 0.000 0.492 48 P HA -0.165 nan 4.420 nan 0.000 0.219 48 P C 0.679 178.086 177.300 0.178 0.000 1.144 48 P CA 1.920 65.108 63.100 0.147 0.000 0.806 48 P CB 0.151 31.876 31.700 0.043 0.000 0.771 49 D N -0.931 119.555 120.400 0.143 0.000 2.424 49 D HA 0.080 4.721 4.640 0.000 0.000 0.220 49 D C 0.805 177.123 176.300 0.029 0.000 1.150 49 D CA -0.466 53.589 54.000 0.091 0.000 0.831 49 D CB -0.688 40.148 40.800 0.060 0.000 0.981 49 D HN -0.083 nan 8.370 nan 0.000 0.500 50 G N 0.713 109.489 108.800 -0.039 0.000 2.353 50 G HA2 0.176 4.137 3.960 0.000 0.000 0.239 50 G HA3 0.176 4.137 3.960 0.000 0.000 0.239 50 G C -0.363 174.300 174.900 -0.394 0.000 1.295 50 G CA -0.239 44.561 45.100 -0.499 0.000 0.884 50 G HN 0.152 nan 8.290 nan 0.000 0.537 51 K N 1.676 121.875 120.400 -0.334 0.000 2.376 51 K HA 0.364 4.684 4.320 0.000 0.000 0.257 51 K C -0.337 176.124 176.600 -0.232 0.000 0.939 51 K CA -0.590 55.584 56.287 -0.188 0.000 0.809 51 K CB 2.413 34.862 32.500 -0.084 0.000 1.121 51 K HN 0.366 nan 8.250 nan 0.000 0.425 52 I N 4.963 125.428 120.570 -0.174 0.000 2.325 52 I HA 0.055 4.225 4.170 0.000 0.000 0.291 52 I C 0.976 177.069 176.117 -0.039 0.000 1.019 52 I CA -0.367 60.851 61.300 -0.137 0.000 1.302 52 I CB 0.753 38.683 38.000 -0.117 0.000 1.401 52 I HN 0.590 nan 8.210 nan 0.000 0.485 53 I N 3.367 123.937 120.570 -0.001 0.000 2.585 53 I HA 0.051 4.221 4.170 0.000 0.000 0.254 53 I C 1.097 177.258 176.117 0.072 0.000 1.129 53 I CA 1.140 62.461 61.300 0.034 0.000 1.455 53 I CB -0.556 37.469 38.000 0.042 0.000 1.111 53 I HN 0.556 nan 8.210 nan 0.000 0.433 54 T N 0.430 115.051 114.554 0.112 0.000 2.830 54 T HA 0.500 4.850 4.350 0.000 0.000 0.322 54 T C -0.967 173.834 174.700 0.169 0.000 1.501 54 T CA -0.382 61.814 62.100 0.160 0.000 1.036 54 T CB 1.779 70.782 68.868 0.225 0.000 1.379 54 T HN 0.239 nan 8.240 nan 0.000 0.493 55 T N 0.879 115.520 114.554 0.145 0.000 2.906 55 T HA 0.873 5.224 4.350 0.000 0.000 0.295 55 T C -1.214 173.549 174.700 0.106 0.000 1.061 55 T CA -0.845 61.257 62.100 0.004 0.000 1.000 55 T CB 1.393 70.257 68.868 -0.006 0.000 1.103 55 T HN 0.687 nan 8.240 nan 0.000 0.486 56 F N -1.431 118.586 119.950 0.111 0.000 2.596 56 F HA 0.769 5.296 4.527 0.000 0.000 0.311 56 F C -0.863 175.002 175.800 0.109 0.000 1.116 56 F CA -1.022 57.043 58.000 0.108 0.000 0.957 56 F CB 1.606 40.684 39.000 0.130 0.000 1.250 56 F HN 0.616 nan 8.300 nan 0.000 0.444 57 T N 1.346 116.045 114.554 0.241 0.000 2.848 57 T HA 0.462 4.812 4.350 0.000 0.000 0.285 57 T C -0.976 173.827 174.700 0.171 0.000 0.995 57 T CA -0.789 61.412 62.100 0.167 0.000 0.970 57 T CB 1.642 70.568 68.868 0.097 0.000 0.976 57 T HN 0.761 nan 8.240 nan 0.000 0.441 58 S N 2.951 118.749 115.700 0.163 0.000 2.422 58 S HA 0.381 4.851 4.470 0.000 0.000 0.308 58 S C 1.215 175.873 174.600 0.095 0.000 1.097 58 S CA -0.780 57.495 58.200 0.124 0.000 1.099 58 S CB 0.025 63.300 63.200 0.126 0.000 0.976 58 S HN 0.648 nan 8.310 nan 0.000 0.471 59 L N 5.065 126.334 121.223 0.076 0.000 2.217 59 L HA -0.009 4.332 4.340 0.000 0.000 0.211 59 L C 2.251 179.154 176.870 0.056 0.000 1.107 59 L CA 0.692 55.569 54.840 0.062 0.000 0.783 59 L CB -0.320 41.770 42.059 0.052 0.000 0.919 59 L HN 0.668 nan 8.230 nan 0.000 0.442 60 L N -0.214 121.044 121.223 0.057 0.000 1.961 60 L HA -0.230 4.111 4.340 0.000 0.000 0.210 60 L C 2.487 179.393 176.870 0.059 0.000 1.072 60 L CA 2.111 56.983 54.840 0.052 0.000 0.749 60 L CB -0.116 41.973 42.059 0.050 0.000 0.889 60 L HN 0.372 nan 8.230 nan 0.000 0.432 61 S N -2.512 113.232 115.700 0.073 0.000 2.577 61 S HA 0.046 4.516 4.470 0.000 0.000 0.219 61 S C 0.673 175.326 174.600 0.088 0.000 0.962 61 S CA 0.279 58.529 58.200 0.082 0.000 0.921 61 S CB 0.017 63.275 63.200 0.096 0.000 0.789 61 S HN 0.591 nan 8.310 nan 0.000 0.497 62 D N 1.043 121.493 120.400 0.083 0.000 2.811 62 D HA -0.131 4.509 4.640 0.000 0.000 0.231 62 D C -0.894 175.465 176.300 0.099 0.000 1.157 62 D CA 1.029 55.078 54.000 0.083 0.000 0.716 62 D CB -1.799 39.043 40.800 0.069 0.000 1.077 62 D HN 0.476 nan 8.370 nan 0.000 0.428 63 T N 1.888 116.516 114.554 0.123 0.000 2.739 63 T HA 0.282 4.632 4.350 0.000 0.000 0.298 63 T C 0.263 175.076 174.700 0.189 0.000 0.929 63 T CA -0.517 61.679 62.100 0.160 0.000 1.014 63 T CB 0.355 69.327 68.868 0.173 0.000 0.914 63 T HN 0.135 nan 8.240 nan 0.000 0.509 64 N N 1.928 120.705 118.700 0.128 0.000 2.335 64 N HA 0.769 5.509 4.740 0.000 0.000 0.304 64 N C -0.126 175.324 175.510 -0.101 0.000 1.135 64 N CA -0.822 52.243 53.050 0.024 0.000 0.817 64 N CB 2.725 41.197 38.487 -0.025 0.000 1.294 64 N HN 0.694 nan 8.380 nan 0.000 0.497 65 G N 0.002 108.487 108.800 -0.525 0.000 2.495 65 G HA2 0.519 4.479 3.960 0.000 0.000 0.294 65 G HA3 0.519 4.479 3.960 0.000 0.000 0.294 65 G C -2.303 171.940 174.900 -1.095 0.000 1.397 65 G CA -0.646 43.972 45.100 -0.804 0.000 0.790 65 G HN 0.565 nan 8.290 nan 0.000 0.486 66 Y N -2.254 117.616 120.300 -0.717 0.000 2.597 66 Y HA 0.784 5.334 4.550 0.000 0.000 0.340 66 Y C -1.108 174.705 175.900 -0.146 0.000 1.097 66 Y CA -1.741 56.113 58.100 -0.410 0.000 1.037 66 Y CB 1.462 39.792 38.460 -0.217 0.000 1.305 66 Y HN 0.482 nan 8.280 nan 0.000 0.463 67 V N 3.578 123.634 119.914 0.237 0.000 2.384 67 V HA 0.501 4.622 4.120 0.000 0.000 0.287 67 V C -0.824 175.385 176.094 0.192 0.000 1.020 67 V CA -0.530 61.881 62.300 0.185 0.000 0.850 67 V CB 1.205 33.138 31.823 0.183 0.000 0.987 67 V HN 0.774 nan 8.190 nan 0.000 0.436 68 L N 5.837 127.174 121.223 0.190 0.000 2.341 68 L HA 0.691 5.031 4.340 0.000 0.000 0.278 68 L C -0.284 176.615 176.870 0.049 0.000 1.005 68 L CA -0.273 54.586 54.840 0.031 0.000 0.818 68 L CB 1.507 43.512 42.059 -0.090 0.000 1.259 68 L HN 0.644 nan 8.230 nan 0.000 0.418 69 R N 2.938 123.419 120.500 -0.032 0.000 2.393 69 R HA 0.416 4.757 4.340 0.000 0.000 0.315 69 R C -1.094 175.215 176.300 0.015 0.000 0.952 69 R CA -0.302 55.801 56.100 0.005 0.000 0.842 69 R CB 1.659 31.915 30.300 -0.075 0.000 1.163 69 R HN 0.702 nan 8.270 nan 0.000 0.450 70 S N 3.854 119.608 115.700 0.091 0.000 2.695 70 S HA 0.080 4.550 4.470 0.000 0.000 0.275 70 S C 0.582 175.210 174.600 0.046 0.000 1.203 70 S CA -0.706 57.543 58.200 0.081 0.000 1.061 70 S CB 0.340 63.654 63.200 0.192 0.000 1.152 70 S HN 0.646 nan 8.310 nan 0.000 0.495 71 D N 3.153 123.619 120.400 0.109 0.000 2.133 71 D HA -0.198 4.443 4.640 0.000 0.000 0.192 71 D C 1.657 177.962 176.300 0.009 0.000 1.001 71 D CA 1.315 55.411 54.000 0.160 0.000 0.844 71 D CB 0.095 41.006 40.800 0.185 0.000 0.944 71 D HN 0.486 nan 8.370 nan 0.000 0.447 72 K N 0.736 121.145 120.400 0.015 0.000 2.103 72 K HA -0.160 4.160 4.320 0.000 0.000 0.207 72 K C 1.945 178.517 176.600 -0.046 0.000 1.048 72 K CA 1.268 57.553 56.287 -0.003 0.000 0.930 72 K CB -0.000 32.513 32.500 0.023 0.000 0.716 72 K HN 0.160 nan 8.250 nan 0.000 0.444 73 Q N -0.253 119.510 119.800 -0.062 0.000 2.319 73 Q HA 0.141 4.481 4.340 0.000 0.000 0.202 73 Q C -0.499 175.356 176.000 -0.242 0.000 0.896 73 Q CA 0.009 55.766 55.803 -0.077 0.000 0.942 73 Q CB 0.574 29.337 28.738 0.042 0.000 1.083 73 Q HN 0.131 nan 8.270 nan 0.000 0.510 74 K N 0.722 120.822 120.400 -0.500 0.000 3.035 74 K HA -0.156 4.165 4.320 0.000 0.000 0.262 74 K C -0.749 175.312 176.600 -0.899 0.000 1.024 74 K CA 0.770 56.343 56.287 -1.191 0.000 0.748 74 K CB -1.993 30.047 32.500 -0.766 0.000 1.247 74 K HN 0.228 nan 8.250 nan 0.000 0.482 75 T N 0.206 114.463 114.554 -0.494 0.000 2.942 75 T HA 0.724 5.074 4.350 0.000 0.000 0.289 75 T C 0.171 174.729 174.700 -0.237 0.000 1.044 75 T CA -0.693 61.186 62.100 -0.368 0.000 1.023 75 T CB 1.966 70.490 68.868 -0.572 0.000 1.123 75 T HN 0.151 nan 8.240 nan 0.000 0.512 76 I N 2.026 122.425 120.570 -0.285 0.000 2.476 76 I HA 0.307 4.477 4.170 0.000 0.000 0.281 76 I C -1.214 174.743 176.117 -0.267 0.000 1.040 76 I CA -0.815 60.398 61.300 -0.146 0.000 1.094 76 I CB 1.034 39.023 38.000 -0.019 0.000 1.219 76 I HN 0.606 nan 8.210 nan 0.000 0.450 77 Y N 6.262 126.570 120.300 0.013 0.000 2.309 77 Y HA 0.445 4.996 4.550 0.000 0.000 0.327 77 Y C 0.067 175.925 175.900 -0.070 0.000 1.172 77 Y CA -0.511 57.589 58.100 -0.000 0.000 1.280 77 Y CB 1.005 39.494 38.460 0.048 0.000 1.234 77 Y HN 0.358 nan 8.280 nan 0.000 0.512 78 L N 4.701 125.907 121.223 -0.029 0.000 2.415 78 L HA 0.581 4.921 4.340 0.000 0.000 0.268 78 L C -1.664 174.941 176.870 -0.442 0.000 0.984 78 L CA -0.654 54.035 54.840 -0.252 0.000 0.853 78 L CB 0.749 42.672 42.059 -0.226 0.000 1.215 78 L HN 0.474 nan 8.230 nan 0.000 0.419 79 V N 4.552 124.024 119.914 -0.737 0.000 2.732 79 V HA 0.609 4.729 4.120 0.000 0.000 0.310 79 V C -0.633 174.991 176.094 -0.783 0.000 1.053 79 V CA -0.400 61.489 62.300 -0.684 0.000 0.957 79 V CB 2.055 33.350 31.823 -0.880 0.000 1.018 79 V HN 0.525 nan 8.190 nan 0.000 0.452 80 F N 1.862 121.676 119.950 -0.227 0.000 2.626 80 F HA 0.847 5.374 4.527 0.000 0.000 0.311 80 F C -0.049 175.662 175.800 -0.149 0.000 1.088 80 F CA -0.874 57.032 58.000 -0.157 0.000 0.949 80 F CB 2.223 41.194 39.000 -0.050 0.000 1.322 80 F HN 0.562 nan 8.300 nan 0.000 0.461 81 R N 0.253 120.810 120.500 0.094 0.000 2.626 81 R HA 0.852 5.192 4.340 0.000 0.000 0.274 81 R C -0.813 175.527 176.300 0.066 0.000 1.031 81 R CA -0.977 55.110 56.100 -0.022 0.000 0.898 81 R CB 1.548 31.618 30.300 -0.382 0.000 1.222 81 R HN 0.765 nan 8.270 nan 0.000 0.455 82 G N 0.217 109.093 108.800 0.127 0.000 2.695 82 G HA2 0.312 4.273 3.960 0.000 0.000 0.213 82 G HA3 0.312 4.273 3.960 0.000 0.000 0.213 82 G C -0.779 174.230 174.900 0.182 0.000 1.406 82 G CA -0.576 44.609 45.100 0.142 0.000 1.049 82 G HN 0.613 nan 8.290 nan 0.000 0.573 83 T N 0.162 114.810 114.554 0.158 0.000 2.930 83 T HA 0.079 4.430 4.350 0.000 0.000 0.306 83 T C 1.167 175.883 174.700 0.026 0.000 1.045 83 T CA 0.163 62.320 62.100 0.095 0.000 1.134 83 T CB 0.200 69.099 68.868 0.053 0.000 0.961 83 T HN 0.605 nan 8.240 nan 0.000 0.545 84 N N 2.047 120.645 118.700 -0.170 0.000 2.279 84 N HA 0.020 4.761 4.740 0.000 0.000 0.226 84 N C -0.010 174.889 175.510 -1.018 0.000 1.126 84 N CA -0.439 52.090 53.050 -0.868 0.000 0.846 84 N CB 0.126 38.391 38.487 -0.369 0.000 1.050 84 N HN 0.414 nan 8.380 nan 0.000 0.502 85 S N 0.119 115.523 115.700 -0.494 0.000 3.315 85 S HA 0.286 4.757 4.470 0.000 0.000 0.195 85 S C 0.509 175.043 174.600 -0.110 0.000 1.394 85 S CA -0.826 57.214 58.200 -0.266 0.000 0.983 85 S CB -0.873 62.264 63.200 -0.104 0.000 1.370 85 S HN 0.016 nan 8.310 nan 0.000 0.491 86 F N 2.723 122.751 119.950 0.130 0.000 2.147 86 F HA -0.185 4.342 4.527 0.000 0.000 0.301 86 F C 2.679 178.531 175.800 0.087 0.000 1.084 86 F CA 1.441 59.533 58.000 0.153 0.000 1.268 86 F CB -0.611 38.558 39.000 0.280 0.000 1.009 86 F HN 0.541 nan 8.300 nan 0.000 0.486 87 R N -0.358 120.282 120.500 0.234 0.000 2.080 87 R HA 0.014 4.354 4.340 0.000 0.000 0.222 87 R C 2.041 178.394 176.300 0.088 0.000 1.107 87 R CA 1.415 57.599 56.100 0.140 0.000 0.980 87 R CB -1.195 29.174 30.300 0.116 0.000 0.879 87 R HN 0.133 nan 8.270 nan 0.000 0.439 88 S N 1.958 117.699 115.700 0.068 0.000 2.370 88 S HA -0.103 4.367 4.470 0.000 0.000 0.226 88 S C 2.282 176.910 174.600 0.046 0.000 1.033 88 S CA 1.317 59.542 58.200 0.042 0.000 1.011 88 S CB -0.261 62.955 63.200 0.027 0.000 0.852 88 S HN 0.558 nan 8.310 nan 0.000 0.457 89 A N 0.920 123.783 122.820 0.073 0.000 1.930 89 A HA 0.010 4.330 4.320 0.000 0.000 0.217 89 A C 2.071 179.697 177.584 0.071 0.000 1.175 89 A CA 1.166 53.253 52.037 0.085 0.000 0.627 89 A CB -0.485 18.597 19.000 0.137 0.000 0.815 89 A HN 0.413 nan 8.150 nan 0.000 0.443 90 I N 0.200 120.814 120.570 0.074 0.000 2.716 90 I HA -0.101 4.069 4.170 0.000 0.000 0.259 90 I C 2.482 178.611 176.117 0.020 0.000 1.172 90 I CA 1.832 63.159 61.300 0.046 0.000 1.478 90 I CB -0.128 37.893 38.000 0.035 0.000 1.104 90 I HN 0.487 nan 8.210 nan 0.000 0.439 91 T N -3.369 111.194 114.554 0.015 0.000 3.055 91 T HA -0.035 4.315 4.350 0.000 0.000 0.265 91 T C 1.177 175.846 174.700 -0.052 0.000 1.111 91 T CA 1.043 63.136 62.100 -0.011 0.000 1.118 91 T CB -0.238 68.631 68.868 0.001 0.000 0.909 91 T HN 0.144 nan 8.240 nan 0.000 0.501 92 D N 0.324 120.699 120.400 -0.041 0.000 2.398 92 D HA 0.344 4.984 4.640 0.000 0.000 0.210 92 D C 0.574 176.819 176.300 -0.091 0.000 1.094 92 D CA -0.384 53.577 54.000 -0.064 0.000 0.839 92 D CB 0.063 40.849 40.800 -0.025 0.000 0.963 92 D HN 0.492 nan 8.370 nan 0.000 0.506 93 I N 1.205 121.719 120.570 -0.095 0.000 2.813 93 I HA -0.023 4.148 4.170 0.000 0.000 0.287 93 I C -0.579 175.348 176.117 -0.316 0.000 1.196 93 I CA 0.081 61.311 61.300 -0.117 0.000 1.421 93 I CB 0.645 38.608 38.000 -0.062 0.000 1.365 93 I HN -0.343 nan 8.210 nan 0.000 0.591 94 V N 7.506 127.271 119.914 -0.248 0.000 2.604 94 V HA 0.227 4.347 4.120 0.000 0.000 0.305 94 V C -0.045 175.918 176.094 -0.218 0.000 1.043 94 V CA -0.520 61.534 62.300 -0.411 0.000 0.888 94 V CB 1.470 33.142 31.823 -0.251 0.000 0.995 94 V HN 0.600 nan 8.190 nan 0.000 0.429 95 F N 2.292 122.120 119.950 -0.203 0.000 2.754 95 F HA 0.122 4.650 4.527 0.000 0.000 0.303 95 F C 1.269 177.170 175.800 0.167 0.000 1.196 95 F CA -0.862 57.065 58.000 -0.122 0.000 1.416 95 F CB -1.378 37.313 39.000 -0.515 0.000 1.092 95 F HN 0.663 nan 8.300 nan 0.000 0.541 96 N N -1.264 117.516 118.700 0.133 0.000 2.463 96 N HA 0.431 5.172 4.740 0.000 0.000 0.270 96 N C -0.831 174.696 175.510 0.029 0.000 1.205 96 N CA -0.588 52.563 53.050 0.168 0.000 0.974 96 N CB 0.879 39.397 38.487 0.051 0.000 1.197 96 N HN -0.127 nan 8.380 nan 0.000 0.504 97 F N -0.461 119.470 119.950 -0.032 0.000 2.572 97 F HA 0.601 5.128 4.527 0.000 0.000 0.342 97 F C 0.533 176.291 175.800 -0.069 0.000 1.064 97 F CA -0.661 57.300 58.000 -0.064 0.000 1.008 97 F CB 2.089 41.033 39.000 -0.093 0.000 1.303 97 F HN 0.444 nan 8.300 nan 0.000 0.492 98 S N -0.187 115.647 115.700 0.222 0.000 2.537 98 S HA 0.277 4.747 4.470 0.000 0.000 0.270 98 S C -1.888 172.801 174.600 0.150 0.000 1.142 98 S CA -0.830 57.444 58.200 0.123 0.000 0.870 98 S CB 1.358 64.595 63.200 0.061 0.000 1.112 98 S HN 0.428 nan 8.310 nan 0.000 0.466 99 D N 1.985 122.448 120.400 0.105 0.000 2.417 99 D HA 0.118 4.758 4.640 0.000 0.000 0.250 99 D C -0.935 175.456 176.300 0.153 0.000 1.166 99 D CA 0.523 54.587 54.000 0.106 0.000 0.881 99 D CB 0.297 41.129 40.800 0.054 0.000 1.164 99 D HN 0.441 nan 8.370 nan 0.000 0.467 100 Y N 3.401 123.712 120.300 0.018 0.000 2.802 100 Y HA 0.100 4.651 4.550 0.000 0.000 0.330 100 Y C 1.392 177.299 175.900 0.012 0.000 1.193 100 Y CA -0.417 57.696 58.100 0.020 0.000 1.427 100 Y CB 0.115 38.604 38.460 0.049 0.000 1.357 100 Y HN 0.294 nan 8.280 nan 0.000 0.501 101 K N 2.089 122.432 120.400 -0.094 0.000 2.144 101 K HA -0.209 4.111 4.320 0.000 0.000 0.209 101 K C -0.718 175.766 176.600 -0.193 0.000 1.047 101 K CA 2.120 58.335 56.287 -0.121 0.000 0.927 101 K CB -0.968 31.466 32.500 -0.109 0.000 0.716 101 K HN 0.500 nan 8.250 nan 0.000 0.454 102 P HA -0.111 nan 4.420 nan 0.000 0.218 102 P C -0.498 176.675 177.300 -0.211 0.000 1.146 102 P CA 1.025 63.939 63.100 -0.310 0.000 0.813 102 P CB 0.277 31.704 31.700 -0.456 0.000 0.778 103 V N -0.296 119.539 119.914 -0.131 0.000 2.525 103 V HA 0.189 4.309 4.120 0.000 0.000 0.299 103 V C 0.112 176.218 176.094 0.021 0.000 1.034 103 V CA -1.476 60.768 62.300 -0.093 0.000 0.863 103 V CB 1.989 33.660 31.823 -0.253 0.000 0.999 103 V HN -0.147 nan 8.190 nan 0.000 0.423 104 K N 2.596 123.001 120.400 0.007 0.000 2.451 104 K HA 0.323 4.643 4.320 0.000 0.000 0.280 104 K C 1.303 177.934 176.600 0.052 0.000 1.020 104 K CA 1.299 57.602 56.287 0.025 0.000 1.008 104 K CB 0.434 32.943 32.500 0.015 0.000 0.917 104 K HN 1.204 nan 8.250 nan 0.000 0.478 105 G N 2.160 110.992 108.800 0.053 0.000 2.267 105 G HA2 -0.312 3.648 3.960 0.000 0.000 0.257 105 G HA3 -0.312 3.648 3.960 0.000 0.000 0.257 105 G C 0.079 175.038 174.900 0.100 0.000 0.998 105 G CA 0.261 45.395 45.100 0.057 0.000 0.620 105 G HN 0.899 nan 8.290 nan 0.000 0.529 106 A N 0.196 123.114 122.820 0.164 0.000 2.331 106 A HA 0.744 5.064 4.320 0.000 0.000 0.283 106 A C 0.242 177.979 177.584 0.255 0.000 1.142 106 A CA 0.363 52.560 52.037 0.267 0.000 0.812 106 A CB 0.645 19.885 19.000 0.400 0.000 1.074 106 A HN 0.404 nan 8.150 nan 0.000 0.497 107 K N 0.779 121.295 120.400 0.193 0.000 2.464 107 K HA 0.621 4.941 4.320 0.000 0.000 0.253 107 K C -0.839 175.800 176.600 0.065 0.000 0.933 107 K CA -0.647 55.755 56.287 0.191 0.000 0.801 107 K CB 2.456 35.081 32.500 0.209 0.000 1.271 107 K HN 0.677 nan 8.250 nan 0.000 0.430 108 V N -1.574 118.315 119.914 -0.041 0.000 3.164 108 V HA 0.464 4.585 4.120 0.000 0.000 0.313 108 V C -0.536 175.433 176.094 -0.209 0.000 1.188 108 V CA -1.044 61.068 62.300 -0.313 0.000 1.058 108 V CB 1.440 32.953 31.823 -0.517 0.000 1.110 108 V HN 0.866 nan 8.190 nan 0.000 0.453 109 H N 0.821 119.728 119.070 -0.272 0.000 2.767 109 H HA 0.592 5.149 4.556 0.000 0.000 0.316 109 H C 1.167 176.354 175.328 -0.235 0.000 1.059 109 H CA 0.580 56.416 56.048 -0.353 0.000 1.461 109 H CB 1.528 30.869 29.762 -0.702 0.000 1.475 109 H HN 1.025 nan 8.280 nan 0.000 0.531 110 A N 4.140 126.623 122.820 -0.561 0.000 1.870 110 A HA -0.276 4.044 4.320 0.000 0.000 0.219 110 A C 2.454 179.923 177.584 -0.192 0.000 1.224 110 A CA 2.107 53.951 52.037 -0.321 0.000 0.650 110 A CB -1.545 17.257 19.000 -0.330 0.000 0.836 110 A HN 0.912 nan 8.150 nan 0.000 0.454 111 G N -2.598 106.025 108.800 -0.295 0.000 2.534 111 G HA2 0.029 3.989 3.960 0.000 0.000 0.217 111 G HA3 0.029 3.989 3.960 0.000 0.000 0.217 111 G C 1.186 176.296 174.900 0.349 0.000 1.128 111 G CA 0.875 46.018 45.100 0.073 0.000 0.784 111 G HN 0.381 nan 8.290 nan 0.000 0.542 112 F N -0.060 120.083 119.950 0.322 0.000 2.270 112 F HA 0.226 4.753 4.527 0.000 0.000 0.295 112 F C 2.284 178.150 175.800 0.110 0.000 1.087 112 F CA -0.412 57.672 58.000 0.140 0.000 1.365 112 F CB -0.936 38.093 39.000 0.049 0.000 1.056 112 F HN 0.116 nan 8.300 nan 0.000 0.506 113 L N 0.361 121.759 121.223 0.291 0.000 2.093 113 L HA -0.153 4.187 4.340 0.000 0.000 0.208 113 L C 2.591 179.606 176.870 0.242 0.000 1.085 113 L CA 2.037 57.023 54.840 0.243 0.000 0.755 113 L CB -0.967 41.192 42.059 0.167 0.000 0.904 113 L HN 0.161 nan 8.230 nan 0.000 0.435 114 S N -2.065 113.738 115.700 0.172 0.000 2.368 114 S HA -0.138 4.332 4.470 0.000 0.000 0.224 114 S C 1.967 176.645 174.600 0.130 0.000 1.029 114 S CA 1.232 59.508 58.200 0.127 0.000 0.988 114 S CB -0.808 62.442 63.200 0.083 0.000 0.838 114 S HN 0.478 nan 8.310 nan 0.000 0.462 115 S N 0.586 116.382 115.700 0.160 0.000 2.423 115 S HA 0.017 4.487 4.470 0.000 0.000 0.231 115 S C 1.447 176.130 174.600 0.137 0.000 1.014 115 S CA 0.942 59.227 58.200 0.140 0.000 0.965 115 S CB -0.600 62.694 63.200 0.156 0.000 0.785 115 S HN 0.686 nan 8.310 nan 0.000 0.495 116 Y N 2.424 122.757 120.300 0.055 0.000 2.163 116 Y HA -0.068 4.482 4.550 0.000 0.000 0.288 116 Y C 2.038 177.983 175.900 0.074 0.000 1.136 116 Y CA 1.466 59.580 58.100 0.023 0.000 1.147 116 Y CB -0.411 38.063 38.460 0.024 0.000 0.987 116 Y HN 0.237 nan 8.280 nan 0.000 0.509 117 E N -0.291 119.883 120.200 -0.044 0.000 2.268 117 E HA -0.230 4.120 4.350 0.000 0.000 0.195 117 E C 2.053 178.588 176.600 -0.108 0.000 0.995 117 E CA 0.973 57.302 56.400 -0.119 0.000 0.836 117 E CB -0.083 29.627 29.700 0.017 0.000 0.763 117 E HN 0.655 nan 8.360 nan 0.000 0.491 118 Q N -0.210 119.565 119.800 -0.041 0.000 2.224 118 Q HA -0.118 4.222 4.340 0.000 0.000 0.203 118 Q C 2.089 178.081 176.000 -0.013 0.000 0.970 118 Q CA 1.517 57.317 55.803 -0.005 0.000 0.865 118 Q CB 0.329 29.094 28.738 0.045 0.000 0.922 118 Q HN 0.295 nan 8.270 nan 0.000 0.445 119 V N -4.755 115.133 119.914 -0.044 0.000 3.645 119 V HA 0.120 4.240 4.120 0.000 0.000 0.275 119 V C 1.689 177.705 176.094 -0.128 0.000 1.356 119 V CA 0.198 62.491 62.300 -0.013 0.000 1.051 119 V CB 0.134 32.077 31.823 0.200 0.000 0.828 119 V HN 0.094 nan 8.190 nan 0.000 0.441 120 V N 2.812 122.567 119.914 -0.265 0.000 2.392 120 V HA -0.300 3.820 4.120 0.000 0.000 0.249 120 V C 2.174 178.050 176.094 -0.364 0.000 1.059 120 V CA 3.111 65.224 62.300 -0.312 0.000 1.051 120 V CB -0.794 30.741 31.823 -0.480 0.000 0.658 120 V HN 0.729 nan 8.190 nan 0.000 0.455 121 N N 0.066 118.613 118.700 -0.254 0.000 2.512 121 N HA -0.089 4.651 4.740 0.000 0.000 0.183 121 N C 1.214 176.613 175.510 -0.186 0.000 1.073 121 N CA 1.176 54.102 53.050 -0.207 0.000 0.911 121 N CB -0.074 38.329 38.487 -0.140 0.000 0.964 121 N HN 0.599 nan 8.380 nan 0.000 0.447 122 D N -0.315 119.943 120.400 -0.235 0.000 2.149 122 D HA -0.110 4.530 4.640 0.000 0.000 0.206 122 D C 1.762 177.878 176.300 -0.306 0.000 0.967 122 D CA 0.910 54.770 54.000 -0.233 0.000 0.848 122 D CB -0.233 40.406 40.800 -0.269 0.000 0.998 122 D HN 0.486 nan 8.370 nan 0.000 0.474 123 Y N -0.451 119.511 120.300 -0.563 0.000 2.231 123 Y HA 0.078 4.628 4.550 0.000 0.000 0.294 123 Y C 2.212 178.068 175.900 -0.074 0.000 1.120 123 Y CA 0.200 58.076 58.100 -0.374 0.000 1.141 123 Y CB -1.074 37.110 38.460 -0.460 0.000 1.022 123 Y HN -0.209 nan 8.280 nan 0.000 0.523 124 F N 2.332 121.720 119.950 -0.937 0.000 2.063 124 F HA -0.133 4.394 4.527 0.000 0.000 0.298 124 F C -0.735 174.941 175.800 -0.206 0.000 1.105 124 F CA 2.379 60.016 58.000 -0.605 0.000 1.215 124 F CB -1.392 37.241 39.000 -0.613 0.000 0.972 124 F HN 0.132 nan 8.300 nan 0.000 0.483 125 P HA -0.097 nan 4.420 nan 0.000 0.221 125 P C 1.829 179.147 177.300 0.029 0.000 1.150 125 P CA 1.400 64.549 63.100 0.082 0.000 0.800 125 P CB -0.030 31.698 31.700 0.047 0.000 0.787 126 V N -0.602 119.324 119.914 0.019 0.000 2.379 126 V HA -0.167 3.953 4.120 0.000 0.000 0.245 126 V C 2.453 178.561 176.094 0.024 0.000 1.044 126 V CA 1.535 63.859 62.300 0.041 0.000 1.036 126 V CB -1.286 30.589 31.823 0.086 0.000 0.664 126 V HN -0.040 nan 8.190 nan 0.000 0.453 127 V N -0.286 119.627 119.914 -0.003 0.000 2.237 127 V HA -0.344 3.777 4.120 0.000 0.000 0.245 127 V C 2.516 178.571 176.094 -0.065 0.000 1.046 127 V CA 2.205 64.483 62.300 -0.037 0.000 1.007 127 V CB -0.922 30.847 31.823 -0.090 0.000 0.638 127 V HN 0.516 nan 8.190 nan 0.000 0.445 128 Q N -0.531 119.202 119.800 -0.112 0.000 2.118 128 Q HA -0.308 4.032 4.340 0.000 0.000 0.211 128 Q C 2.474 178.473 176.000 -0.002 0.000 0.998 128 Q CA 2.157 57.934 55.803 -0.044 0.000 0.872 128 Q CB -0.285 28.465 28.738 0.021 0.000 0.925 128 Q HN 0.629 nan 8.270 nan 0.000 0.414 129 E N 0.129 120.334 120.200 0.009 0.000 2.051 129 E HA -0.184 4.166 4.350 0.000 0.000 0.192 129 E C 1.993 178.608 176.600 0.025 0.000 0.991 129 E CA 0.921 57.331 56.400 0.017 0.000 0.799 129 E CB 0.137 29.851 29.700 0.023 0.000 0.748 129 E HN 0.335 nan 8.360 nan 0.000 0.449 130 Q N 0.147 119.965 119.800 0.029 0.000 2.291 130 Q HA -0.086 4.254 4.340 0.000 0.000 0.206 130 Q C 2.320 178.350 176.000 0.049 0.000 0.976 130 Q CA 0.575 56.406 55.803 0.046 0.000 0.875 130 Q CB -0.159 28.576 28.738 -0.004 0.000 0.927 130 Q HN 0.380 nan 8.270 nan 0.000 0.450 131 L N -0.158 121.074 121.223 0.016 0.000 2.179 131 L HA -0.092 4.248 4.340 0.000 0.000 0.208 131 L C 1.990 178.862 176.870 0.003 0.000 1.096 131 L CA 1.107 55.955 54.840 0.013 0.000 0.779 131 L CB -0.259 41.806 42.059 0.010 0.000 0.922 131 L HN 0.173 nan 8.230 nan 0.000 0.443 132 T N -0.407 114.144 114.554 -0.005 0.000 2.942 132 T HA -0.020 4.330 4.350 0.000 0.000 0.265 132 T C 1.851 176.508 174.700 -0.073 0.000 1.062 132 T CA 1.024 63.109 62.100 -0.025 0.000 1.139 132 T CB 0.031 68.889 68.868 -0.015 0.000 0.883 132 T HN 0.378 nan 8.240 nan 0.000 0.468 133 A N 1.043 123.803 122.820 -0.099 0.000 2.021 133 A HA 0.058 4.379 4.320 0.000 0.000 0.216 133 A C 0.610 177.842 177.584 -0.588 0.000 1.163 133 A CA 0.689 52.546 52.037 -0.300 0.000 0.676 133 A CB -0.236 18.576 19.000 -0.313 0.000 0.818 133 A HN 0.618 nan 8.150 nan 0.000 0.453 134 H N -1.919 117.002 119.070 -0.248 0.000 2.511 134 H HA 0.304 4.860 4.556 0.000 0.000 0.228 134 H C -2.477 172.717 175.328 -0.224 0.000 1.424 134 H CA -1.540 54.265 56.048 -0.405 0.000 1.321 134 H CB 0.134 29.244 29.762 -1.087 0.000 1.720 134 H HN 0.221 nan 8.280 nan 0.000 0.512 135 P HA -0.116 nan 4.420 nan 0.000 0.230 135 P C 1.627 178.993 177.300 0.111 0.000 1.158 135 P CA 1.073 64.201 63.100 0.047 0.000 0.769 135 P CB 0.245 31.958 31.700 0.022 0.000 0.807 136 T N -5.264 109.394 114.554 0.173 0.000 2.995 136 T HA -0.104 4.246 4.350 0.000 0.000 0.269 136 T C 0.751 175.625 174.700 0.291 0.000 1.091 136 T CA 0.509 62.736 62.100 0.211 0.000 1.128 136 T CB -0.918 68.084 68.868 0.224 0.000 0.891 136 T HN -0.101 nan 8.240 nan 0.000 0.492 137 Y N 2.078 122.398 120.300 0.033 0.000 2.357 137 Y HA 0.471 5.021 4.550 0.000 0.000 0.340 137 Y C 0.989 176.877 175.900 -0.021 0.000 1.260 137 Y CA -1.677 56.421 58.100 -0.003 0.000 1.425 137 Y CB 0.486 38.932 38.460 -0.023 0.000 1.326 137 Y HN 0.044 nan 8.280 nan 0.000 0.580 138 K N 0.848 121.296 120.400 0.080 0.000 2.118 138 K HA 0.518 4.838 4.320 0.000 0.000 0.267 138 K C -1.192 175.387 176.600 -0.035 0.000 0.991 138 K CA -0.717 55.569 56.287 -0.002 0.000 0.916 138 K CB 1.404 33.864 32.500 -0.067 0.000 1.041 138 K HN 0.289 nan 8.250 nan 0.000 0.455 139 V N 4.826 124.721 119.914 -0.031 0.000 2.417 139 V HA 0.386 4.506 4.120 0.000 0.000 0.291 139 V C -0.204 175.849 176.094 -0.067 0.000 1.024 139 V CA -0.666 61.601 62.300 -0.054 0.000 0.861 139 V CB 1.192 33.007 31.823 -0.014 0.000 0.985 139 V HN 0.599 nan 8.190 nan 0.000 0.436 140 I N 5.225 125.725 120.570 -0.117 0.000 2.433 140 I HA 0.536 4.707 4.170 0.000 0.000 0.292 140 I C -0.724 175.386 176.117 -0.011 0.000 1.001 140 I CA -0.829 60.434 61.300 -0.063 0.000 1.119 140 I CB 2.229 40.164 38.000 -0.107 0.000 1.289 140 I HN 0.241 nan 8.210 nan 0.000 0.438 141 V N 4.733 124.661 119.914 0.022 0.000 2.495 141 V HA 0.616 4.736 4.120 0.000 0.000 0.298 141 V C -0.138 176.004 176.094 0.080 0.000 1.031 141 V CA -0.239 62.082 62.300 0.035 0.000 0.871 141 V CB 2.076 33.925 31.823 0.043 0.000 0.988 141 V HN 0.835 nan 8.190 nan 0.000 0.432 142 T N 2.511 117.115 114.554 0.083 0.000 2.821 142 T HA 0.850 5.201 4.350 0.000 0.000 0.306 142 T C -0.607 174.160 174.700 0.110 0.000 1.313 142 T CA 0.144 62.317 62.100 0.123 0.000 1.012 142 T CB 1.945 70.903 68.868 0.150 0.000 1.298 142 T HN 1.251 nan 8.240 nan 0.000 0.502 143 G N 1.373 110.248 108.800 0.126 0.000 2.519 143 G HA2 0.436 4.396 3.960 0.000 0.000 0.292 143 G HA3 0.436 4.396 3.960 0.000 0.000 0.292 143 G C -1.974 172.990 174.900 0.106 0.000 1.507 143 G CA -0.653 44.518 45.100 0.117 0.000 0.806 143 G HN 0.906 nan 8.290 nan 0.000 0.523 144 H N 0.922 120.024 119.070 0.053 0.000 2.467 144 H HA 0.637 5.193 4.556 0.000 0.000 0.331 144 H C 1.032 176.405 175.328 0.075 0.000 1.120 144 H CA 0.806 56.863 56.048 0.015 0.000 1.270 144 H CB 1.804 31.640 29.762 0.123 0.000 1.466 144 H HN 0.972 nan 8.280 nan 0.000 0.504 145 S N 2.411 117.728 115.700 -0.638 0.000 4.138 145 S HA -0.308 4.162 4.470 0.000 0.000 0.574 145 S C 1.672 176.193 174.600 -0.132 0.000 1.895 145 S CA 1.448 59.437 58.200 -0.351 0.000 4.239 145 S CB -1.211 61.802 63.200 -0.312 0.000 0.264 145 S HN 0.714 nan 8.310 nan 0.000 0.489 146 L N 1.730 122.948 121.223 -0.009 0.000 2.478 146 L HA 0.109 4.449 4.340 0.000 0.000 0.223 146 L C 2.563 179.344 176.870 -0.148 0.000 1.140 146 L CA 1.120 55.868 54.840 -0.153 0.000 0.842 146 L CB -0.953 41.088 42.059 -0.031 0.000 0.953 146 L HN 0.733 nan 8.230 nan 0.000 0.452 147 G N -0.220 108.579 108.800 -0.002 0.000 2.534 147 G HA2 -0.114 3.846 3.960 0.000 0.000 0.217 147 G HA3 -0.114 3.846 3.960 0.000 0.000 0.217 147 G C 1.531 176.430 174.900 -0.001 0.000 1.128 147 G CA 0.609 45.733 45.100 0.040 0.000 0.784 147 G HN 0.461 nan 8.290 nan 0.000 0.542 148 G N 1.055 109.813 108.800 -0.069 0.000 2.408 148 G HA2 0.088 4.049 3.960 0.000 0.000 0.217 148 G HA3 0.088 4.049 3.960 0.000 0.000 0.217 148 G C 1.966 176.797 174.900 -0.116 0.000 1.150 148 G CA 1.373 46.437 45.100 -0.059 0.000 0.776 148 G HN 0.532 nan 8.290 nan 0.000 0.542 149 A N 0.287 122.933 122.820 -0.289 0.000 1.873 149 A HA -0.038 4.282 4.320 0.000 0.000 0.215 149 A C 2.403 179.790 177.584 -0.329 0.000 1.186 149 A CA 1.836 53.642 52.037 -0.384 0.000 0.616 149 A CB -0.422 17.996 19.000 -0.970 0.000 0.823 149 A HN 0.279 nan 8.150 nan 0.000 0.442 150 Q N -0.153 119.421 119.800 -0.378 0.000 2.112 150 Q HA -0.218 4.122 4.340 0.000 0.000 0.206 150 Q C 2.363 178.071 176.000 -0.487 0.000 0.987 150 Q CA 1.824 57.322 55.803 -0.507 0.000 0.858 150 Q CB -0.922 27.327 28.738 -0.815 0.000 0.905 150 Q HN 0.669 nan 8.270 nan 0.000 0.420 151 A N 0.602 123.313 122.820 -0.181 0.000 1.933 151 A HA -0.143 4.177 4.320 0.000 0.000 0.218 151 A C 2.142 179.679 177.584 -0.078 0.000 1.175 151 A CA 1.343 53.416 52.037 0.059 0.000 0.628 151 A CB -0.537 18.542 19.000 0.131 0.000 0.814 151 A HN 0.319 nan 8.150 nan 0.000 0.444 152 L N -0.632 120.481 121.223 -0.183 0.000 2.131 152 L HA 0.077 4.417 4.340 0.000 0.000 0.206 152 L C 2.095 178.850 176.870 -0.192 0.000 1.087 152 L CA 1.321 55.971 54.840 -0.316 0.000 0.767 152 L CB -0.322 41.520 42.059 -0.362 0.000 0.917 152 L HN 0.354 nan 8.230 nan 0.000 0.441 153 L N -0.752 120.338 121.223 -0.223 0.000 2.275 153 L HA -0.081 4.260 4.340 0.000 0.000 0.215 153 L C 2.454 179.095 176.870 -0.381 0.000 1.119 153 L CA 0.819 55.464 54.840 -0.325 0.000 0.790 153 L CB -0.696 40.956 42.059 -0.679 0.000 0.919 153 L HN 0.354 nan 8.230 nan 0.000 0.443 154 A N -0.027 122.680 122.820 -0.189 0.000 1.887 154 A HA 0.071 4.391 4.320 0.000 0.000 0.212 154 A C 2.400 180.110 177.584 0.211 0.000 1.198 154 A CA 1.029 53.172 52.037 0.177 0.000 0.628 154 A CB -1.066 18.109 19.000 0.292 0.000 0.847 154 A HN 0.352 nan 8.150 nan 0.000 0.449 155 G N -0.194 108.654 108.800 0.080 0.000 2.491 155 G HA2 -0.273 3.687 3.960 0.000 0.000 0.218 155 G HA3 -0.273 3.687 3.960 0.000 0.000 0.218 155 G C 1.512 176.493 174.900 0.136 0.000 1.180 155 G CA 1.571 46.706 45.100 0.058 0.000 0.774 155 G HN 0.281 nan 8.290 nan 0.000 0.562 156 M N 0.721 120.393 119.600 0.120 0.000 2.082 156 M HA -0.088 4.392 4.480 0.000 0.000 0.258 156 M C 2.010 178.548 176.300 0.397 0.000 1.069 156 M CA 1.600 57.067 55.300 0.278 0.000 1.102 156 M CB -1.252 31.563 32.600 0.358 0.000 1.336 156 M HN 0.277 nan 8.290 nan 0.000 0.404 157 D N 0.042 120.665 120.400 0.371 0.000 2.087 157 D HA -0.133 4.507 4.640 0.000 0.000 0.192 157 D C 2.158 178.737 176.300 0.464 0.000 0.993 157 D CA 1.229 55.480 54.000 0.419 0.000 0.828 157 D CB -0.076 41.046 40.800 0.536 0.000 0.968 157 D HN 0.276 nan 8.370 nan 0.000 0.448 158 L N -0.550 120.954 121.223 0.469 0.000 2.079 158 L HA -0.192 4.148 4.340 0.000 0.000 0.210 158 L C 2.234 179.277 176.870 0.287 0.000 1.081 158 L CA 1.156 56.209 54.840 0.356 0.000 0.752 158 L CB -0.469 41.697 42.059 0.179 0.000 0.896 158 L HN 0.258 nan 8.230 nan 0.000 0.433 159 Y N 0.276 120.677 120.300 0.168 0.000 2.314 159 Y HA -0.217 4.334 4.550 0.000 0.000 0.293 159 Y C 2.509 178.497 175.900 0.146 0.000 1.129 159 Y CA 1.372 59.544 58.100 0.120 0.000 1.201 159 Y CB -0.133 38.368 38.460 0.069 0.000 0.999 159 Y HN 0.203 nan 8.280 nan 0.000 0.541 160 Q N -0.349 119.448 119.800 -0.005 0.000 2.083 160 Q HA -0.089 4.251 4.340 0.000 0.000 0.198 160 Q C 2.117 178.091 176.000 -0.043 0.000 0.969 160 Q CA 1.532 57.305 55.803 -0.049 0.000 0.838 160 Q CB -0.012 28.802 28.738 0.128 0.000 0.900 160 Q HN 0.424 nan 8.270 nan 0.000 0.436 161 R N -0.221 120.328 120.500 0.082 0.000 2.282 161 R HA 0.068 4.409 4.340 0.000 0.000 0.195 161 R C 0.077 176.459 176.300 0.138 0.000 0.909 161 R CA 0.185 56.341 56.100 0.093 0.000 1.039 161 R CB 0.621 30.968 30.300 0.078 0.000 1.015 161 R HN -0.048 nan 8.270 nan 0.000 0.513 162 E N 0.889 121.183 120.200 0.158 0.000 2.149 162 E HA 0.215 4.566 4.350 0.000 0.000 0.255 162 E C -2.180 174.447 176.600 0.045 0.000 0.888 162 E CA -2.771 53.707 56.400 0.129 0.000 0.742 162 E CB 1.558 31.356 29.700 0.163 0.000 1.164 162 E HN -0.223 nan 8.360 nan 0.000 0.422 163 P HA -0.227 nan 4.420 nan 0.000 0.217 163 P C 0.610 177.930 177.300 0.034 0.000 1.158 163 P CA 1.597 64.702 63.100 0.008 0.000 0.887 163 P CB 0.219 31.927 31.700 0.012 0.000 0.792 164 R N -1.751 118.776 120.500 0.045 0.000 2.152 164 R HA -0.043 4.297 4.340 0.000 0.000 0.232 164 R C 0.377 176.721 176.300 0.073 0.000 1.117 164 R CA 0.448 56.579 56.100 0.052 0.000 0.981 164 R CB -0.529 29.797 30.300 0.044 0.000 0.870 164 R HN 0.172 nan 8.270 nan 0.000 0.451 165 L N 1.060 122.340 121.223 0.094 0.000 2.305 165 L HA 0.225 4.566 4.340 0.000 0.000 0.281 165 L C 0.604 177.620 176.870 0.243 0.000 1.085 165 L CA 0.318 55.242 54.840 0.140 0.000 0.813 165 L CB 1.155 43.303 42.059 0.147 0.000 1.157 165 L HN 0.108 nan 8.230 nan 0.000 0.436 166 S N 4.475 120.290 115.700 0.192 0.000 2.840 166 S HA 0.669 5.139 4.470 0.000 0.000 0.307 166 S C -2.491 172.131 174.600 0.036 0.000 1.180 166 S CA -0.847 57.460 58.200 0.178 0.000 0.846 166 S CB 2.004 65.279 63.200 0.124 0.000 1.233 166 S HN 0.424 nan 8.310 nan 0.000 0.548 167 P HA 0.243 nan 4.420 nan 0.000 0.245 167 P C 0.406 177.693 177.300 -0.022 0.000 1.212 167 P CA 0.375 63.438 63.100 -0.061 0.000 0.774 167 P CB -0.012 31.625 31.700 -0.104 0.000 0.999 168 K N 1.208 121.611 120.400 0.005 0.000 2.116 168 K HA -0.066 4.254 4.320 0.000 0.000 0.203 168 K C 1.660 178.270 176.600 0.017 0.000 1.052 168 K CA 1.603 57.898 56.287 0.014 0.000 0.952 168 K CB -0.398 32.117 32.500 0.025 0.000 0.729 168 K HN 0.393 nan 8.250 nan 0.000 0.446 169 N N -1.206 117.508 118.700 0.023 0.000 2.143 169 N HA 0.086 4.827 4.740 0.000 0.000 0.222 169 N C -0.693 174.828 175.510 0.019 0.000 1.264 169 N CA -0.316 52.749 53.050 0.025 0.000 0.897 169 N CB 0.474 38.986 38.487 0.041 0.000 1.092 169 N HN -0.094 nan 8.380 nan 0.000 0.516 170 L N 0.941 122.171 121.223 0.011 0.000 2.346 170 L HA 0.664 5.005 4.340 0.000 0.000 0.276 170 L C -0.931 175.916 176.870 -0.039 0.000 1.006 170 L CA -0.482 54.357 54.840 -0.002 0.000 0.817 170 L CB 1.984 44.057 42.059 0.023 0.000 1.272 170 L HN 0.067 nan 8.230 nan 0.000 0.421 171 S N 4.248 119.925 115.700 -0.038 0.000 2.607 171 S HA 0.852 5.322 4.470 0.000 0.000 0.273 171 S C -1.387 173.166 174.600 -0.078 0.000 1.148 171 S CA -0.539 57.619 58.200 -0.070 0.000 0.833 171 S CB 1.208 64.407 63.200 -0.001 0.000 1.130 171 S HN 0.488 nan 8.310 nan 0.000 0.470 172 I N 2.598 123.063 120.570 -0.176 0.000 2.586 172 I HA 0.434 4.604 4.170 0.000 0.000 0.288 172 I C -1.707 174.350 176.117 -0.101 0.000 1.147 172 I CA -0.348 60.916 61.300 -0.059 0.000 1.047 172 I CB 1.629 39.568 38.000 -0.101 0.000 1.244 172 I HN 0.414 nan 8.210 nan 0.000 0.429 173 F N 3.150 123.093 119.950 -0.010 0.000 2.520 173 F HA 0.739 5.266 4.527 0.000 0.000 0.322 173 F C 0.318 176.153 175.800 0.058 0.000 1.103 173 F CA -0.681 57.323 58.000 0.007 0.000 0.926 173 F CB 2.492 41.420 39.000 -0.120 0.000 1.154 173 F HN 0.366 nan 8.300 nan 0.000 0.453 174 T N -0.155 114.527 114.554 0.213 0.000 2.933 174 T HA 0.754 5.105 4.350 0.000 0.000 0.305 174 T C -1.003 173.689 174.700 -0.012 0.000 1.092 174 T CA -0.886 61.279 62.100 0.110 0.000 1.008 174 T CB 1.171 70.112 68.868 0.121 0.000 1.102 174 T HN 0.585 nan 8.240 nan 0.000 0.469 175 V N -0.644 119.207 119.914 -0.106 0.000 2.769 175 V HA 0.886 5.006 4.120 0.000 0.000 0.312 175 V C 1.296 177.123 176.094 -0.445 0.000 1.058 175 V CA -0.279 61.789 62.300 -0.387 0.000 0.952 175 V CB 0.590 32.005 31.823 -0.679 0.000 1.019 175 V HN 1.778 nan 8.190 nan 0.000 0.445 176 G N 1.819 110.359 108.800 -0.432 0.000 2.361 176 G HA2 -0.136 3.824 3.960 0.000 0.000 0.294 176 G HA3 -0.136 3.824 3.960 0.000 0.000 0.294 176 G C 0.578 175.402 174.900 -0.127 0.000 1.004 176 G CA 0.277 45.305 45.100 -0.120 0.000 0.870 176 G HN 1.895 nan 8.290 nan 0.000 0.510 177 G N 0.536 109.260 108.800 -0.127 0.000 2.361 177 G HA2 0.556 4.516 3.960 0.000 0.000 0.260 177 G HA3 0.556 4.516 3.960 0.000 0.000 0.260 177 G C -1.405 173.481 174.900 -0.023 0.000 1.261 177 G CA -0.361 44.685 45.100 -0.090 0.000 0.897 177 G HN 0.360 nan 8.290 nan 0.000 0.499 178 P HA 0.238 nan 4.420 nan 0.000 0.278 178 P C -0.049 177.330 177.300 0.132 0.000 1.258 178 P CA -0.685 62.432 63.100 0.029 0.000 0.811 178 P CB 1.465 33.165 31.700 -0.000 0.000 1.063 179 R N 0.408 120.893 120.500 -0.025 0.000 2.623 179 R HA 0.142 4.482 4.340 0.000 0.000 0.271 179 R C 0.894 177.212 176.300 0.029 0.000 1.043 179 R CA -0.136 55.900 56.100 -0.106 0.000 1.083 179 R CB 0.189 30.283 30.300 -0.342 0.000 0.974 179 R HN 0.304 nan 8.270 nan 0.000 0.436 180 V N 1.131 121.173 119.914 0.212 0.000 3.455 180 V HA 0.239 4.359 4.120 0.000 0.000 0.250 180 V C 0.875 177.106 176.094 0.228 0.000 1.230 180 V CA 1.041 63.497 62.300 0.259 0.000 1.105 180 V CB 0.849 32.812 31.823 0.233 0.000 0.850 180 V HN 0.991 nan 8.190 nan 0.000 0.461 181 G N 0.383 109.408 108.800 0.375 0.000 2.706 181 G HA2 0.316 4.277 3.960 0.000 0.000 0.307 181 G HA3 0.316 4.277 3.960 0.000 0.000 0.307 181 G C -1.105 173.937 174.900 0.237 0.000 1.307 181 G CA -0.427 44.781 45.100 0.181 0.000 0.790 181 G HN 0.407 nan 8.290 nan 0.000 0.503 182 N N -0.374 118.526 118.700 0.333 0.000 2.347 182 N HA 0.370 5.110 4.740 0.000 0.000 0.253 182 N C -1.885 173.723 175.510 0.163 0.000 1.274 182 N CA -1.134 52.034 53.050 0.196 0.000 0.941 182 N CB 1.939 40.446 38.487 0.033 0.000 1.200 182 N HN 0.047 nan 8.380 nan 0.000 0.514 183 P HA -0.105 nan 4.420 nan 0.000 0.218 183 P C 0.893 178.247 177.300 0.089 0.000 1.148 183 P CA 1.424 64.513 63.100 -0.018 0.000 0.822 183 P CB 0.015 31.806 31.700 0.151 0.000 0.784 184 T N -1.015 113.685 114.554 0.244 0.000 2.746 184 T HA -0.172 4.178 4.350 0.000 0.000 0.267 184 T C 1.447 176.319 174.700 0.287 0.000 1.039 184 T CA 1.021 63.304 62.100 0.305 0.000 1.142 184 T CB -1.068 67.931 68.868 0.218 0.000 0.866 184 T HN 0.022 nan 8.240 nan 0.000 0.444 185 F N 2.285 122.295 119.950 0.100 0.000 2.126 185 F HA -0.010 4.517 4.527 0.000 0.000 0.299 185 F C 2.480 178.327 175.800 0.078 0.000 1.096 185 F CA 0.897 58.938 58.000 0.070 0.000 1.255 185 F CB -0.673 38.313 39.000 -0.023 0.000 0.997 185 F HN 0.151 nan 8.300 nan 0.000 0.479 186 A N -1.353 121.463 122.820 -0.006 0.000 2.015 186 A HA -0.169 4.151 4.320 0.000 0.000 0.219 186 A C 1.829 179.255 177.584 -0.264 0.000 1.163 186 A CA 1.364 53.282 52.037 -0.199 0.000 0.646 186 A CB -1.209 17.635 19.000 -0.260 0.000 0.806 186 A HN 0.509 nan 8.150 nan 0.000 0.448 187 Y N -2.341 117.982 120.300 0.038 0.000 2.420 187 Y HA -0.041 4.509 4.550 0.000 0.000 0.292 187 Y C 2.135 178.045 175.900 0.017 0.000 1.119 187 Y CA 0.554 58.671 58.100 0.028 0.000 1.229 187 Y CB -0.722 37.770 38.460 0.054 0.000 1.026 187 Y HN 0.548 nan 8.280 nan 0.000 0.554 188 Y N -0.247 120.076 120.300 0.039 0.000 2.220 188 Y HA -0.139 4.412 4.550 0.000 0.000 0.291 188 Y C 2.111 177.936 175.900 -0.125 0.000 1.129 188 Y CA 1.280 59.364 58.100 -0.027 0.000 1.161 188 Y CB -0.643 37.789 38.460 -0.045 0.000 0.997 188 Y HN -0.126 nan 8.280 nan 0.000 0.522 189 V N 1.597 121.222 119.914 -0.482 0.000 2.548 189 V HA -0.230 3.890 4.120 0.000 0.000 0.249 189 V C 2.098 177.973 176.094 -0.365 0.000 1.055 189 V CA 2.037 63.980 62.300 -0.594 0.000 1.065 189 V CB -0.775 30.729 31.823 -0.531 0.000 0.681 189 V HN 0.635 nan 8.190 nan 0.000 0.462 190 E N 1.094 121.173 120.200 -0.201 0.000 2.482 190 E HA -0.103 4.247 4.350 0.000 0.000 0.196 190 E C 1.693 178.225 176.600 -0.113 0.000 1.047 190 E CA 1.024 57.356 56.400 -0.113 0.000 0.869 190 E CB -0.244 29.441 29.700 -0.026 0.000 0.836 190 E HN 0.621 nan 8.360 nan 0.000 0.520 191 S N -0.604 115.007 115.700 -0.149 0.000 2.557 191 S HA 0.009 4.480 4.470 0.000 0.000 0.223 191 S C 1.678 176.168 174.600 -0.184 0.000 0.969 191 S CA 0.194 58.328 58.200 -0.110 0.000 0.927 191 S CB -0.090 63.095 63.200 -0.024 0.000 0.806 191 S HN 0.392 nan 8.310 nan 0.000 0.489 192 T N -2.082 112.267 114.554 -0.342 0.000 2.937 192 T HA 0.375 4.726 4.350 0.000 0.000 0.260 192 T C 1.967 176.441 174.700 -0.377 0.000 1.051 192 T CA 1.135 62.971 62.100 -0.440 0.000 1.141 192 T CB -0.906 67.552 68.868 -0.684 0.000 0.879 192 T HN 1.170 nan 8.240 nan 0.000 0.459 193 G N 1.499 110.132 108.800 -0.278 0.000 2.253 193 G HA2 -0.210 3.750 3.960 0.000 0.000 0.251 193 G HA3 -0.210 3.750 3.960 0.000 0.000 0.251 193 G C 0.167 174.926 174.900 -0.235 0.000 0.998 193 G CA -0.007 44.972 45.100 -0.202 0.000 0.621 193 G HN 0.584 nan 8.290 nan 0.000 0.524 194 I N 3.681 124.034 120.570 -0.362 0.000 2.769 194 I HA 0.124 4.294 4.170 0.000 0.000 0.285 194 I C -1.360 174.634 176.117 -0.204 0.000 1.173 194 I CA -1.807 59.302 61.300 -0.319 0.000 1.389 194 I CB -0.349 37.396 38.000 -0.425 0.000 1.404 194 I HN 0.079 nan 8.210 nan 0.000 0.544 195 P HA 0.071 nan 4.420 nan 0.000 0.267 195 P C -0.803 176.423 177.300 -0.124 0.000 1.209 195 P CA 0.026 63.048 63.100 -0.131 0.000 0.763 195 P CB 0.490 32.107 31.700 -0.138 0.000 0.816 196 F N 3.429 123.198 119.950 -0.302 0.000 2.659 196 F HA 0.260 4.787 4.527 0.000 0.000 0.342 196 F C -0.731 174.888 175.800 -0.301 0.000 1.168 196 F CA -0.940 56.868 58.000 -0.320 0.000 1.003 196 F CB 1.539 40.397 39.000 -0.236 0.000 1.267 196 F HN 0.149 nan 8.300 nan 0.000 0.463 197 Q N 6.211 125.752 119.800 -0.432 0.000 2.390 197 Q HA 0.333 4.673 4.340 0.000 0.000 0.249 197 Q C -0.427 175.279 176.000 -0.491 0.000 0.996 197 Q CA -0.229 55.316 55.803 -0.430 0.000 0.899 197 Q CB 1.318 29.878 28.738 -0.297 0.000 1.216 197 Q HN 0.675 nan 8.270 nan 0.000 0.465 198 R N 1.829 121.951 120.500 -0.630 0.000 2.215 198 R HA 0.354 4.694 4.340 0.000 0.000 0.336 198 R C -0.265 175.822 176.300 -0.354 0.000 0.996 198 R CA -0.256 55.516 56.100 -0.548 0.000 0.847 198 R CB 0.908 30.799 30.300 -0.682 0.000 1.127 198 R HN 0.326 nan 8.270 nan 0.000 0.465 199 T N 2.224 116.647 114.554 -0.220 0.000 2.882 199 T HA 0.341 4.692 4.350 0.000 0.000 0.287 199 T C -0.418 174.347 174.700 0.108 0.000 0.992 199 T CA -0.571 61.475 62.100 -0.089 0.000 1.076 199 T CB 1.639 70.523 68.868 0.027 0.000 0.961 199 T HN 0.352 nan 8.240 nan 0.000 0.490 200 V N 2.892 122.950 119.914 0.240 0.000 2.808 200 V HA 0.541 4.661 4.120 0.000 0.000 0.308 200 V C -1.590 174.724 176.094 0.367 0.000 1.099 200 V CA -0.896 61.636 62.300 0.387 0.000 0.920 200 V CB 1.991 33.928 31.823 0.190 0.000 1.014 200 V HN 0.994 nan 8.190 nan 0.000 0.425 201 H N 5.666 124.755 119.070 0.033 0.000 2.552 201 H HA 0.528 5.084 4.556 0.000 0.000 0.311 201 H C 0.947 176.223 175.328 -0.087 0.000 1.071 201 H CA 0.581 56.421 56.048 -0.347 0.000 1.307 201 H CB 0.981 30.114 29.762 -1.047 0.000 1.416 201 H HN 0.912 nan 8.280 nan 0.000 0.464 202 K N 2.743 122.868 120.400 -0.459 0.000 2.363 202 K HA -0.390 3.930 4.320 0.000 0.000 0.156 202 K C 0.593 177.275 176.600 0.137 0.000 0.818 202 K CA 2.370 58.478 56.287 -0.299 0.000 0.554 202 K CB -0.507 31.658 32.500 -0.559 0.000 0.683 202 K HN 0.670 nan 8.250 nan 0.000 0.838 203 R N 1.803 122.315 120.500 0.019 0.000 2.515 203 R HA 0.090 4.430 4.340 0.000 0.000 0.294 203 R C -0.323 176.046 176.300 0.116 0.000 1.021 203 R CA -0.248 55.914 56.100 0.103 0.000 1.081 203 R CB -0.035 30.301 30.300 0.060 0.000 1.263 203 R HN 0.331 nan 8.270 nan 0.000 0.557 204 D N 1.693 122.182 120.400 0.148 0.000 2.570 204 D HA -0.101 4.539 4.640 0.000 0.000 0.243 204 D C 1.253 177.668 176.300 0.191 0.000 1.171 204 D CA 0.232 54.346 54.000 0.190 0.000 0.879 204 D CB 0.604 41.572 40.800 0.281 0.000 1.143 204 D HN 0.181 nan 8.370 nan 0.000 0.511 205 I N 2.752 123.386 120.570 0.106 0.000 2.226 205 I HA -0.265 3.905 4.170 0.000 0.000 0.245 205 I C 2.350 178.503 176.117 0.061 0.000 1.100 205 I CA 0.389 61.741 61.300 0.085 0.000 1.374 205 I CB -0.555 37.455 38.000 0.016 0.000 1.057 205 I HN 0.218 nan 8.210 nan 0.000 0.413 206 V N 1.382 121.250 119.914 -0.076 0.000 2.324 206 V HA -0.169 3.951 4.120 0.000 0.000 0.250 206 V C -0.144 175.911 176.094 -0.065 0.000 1.060 206 V CA 2.107 64.324 62.300 -0.138 0.000 1.042 206 V CB -2.032 29.567 31.823 -0.374 0.000 0.650 206 V HN 0.348 nan 8.190 nan 0.000 0.450 207 P HA -0.118 nan 4.420 nan 0.000 0.229 207 P C 1.025 178.153 177.300 -0.288 0.000 1.150 207 P CA 1.254 64.296 63.100 -0.097 0.000 0.765 207 P CB -0.130 31.475 31.700 -0.159 0.000 0.783 208 H N -2.289 116.776 119.070 -0.007 0.000 2.505 208 H HA 0.320 4.876 4.556 0.000 0.000 0.286 208 H C -0.046 175.199 175.328 -0.138 0.000 1.072 208 H CA 0.008 56.013 56.048 -0.071 0.000 1.141 208 H CB 0.678 30.407 29.762 -0.055 0.000 1.550 208 H HN -0.031 nan 8.280 nan 0.000 0.547 209 V N 2.134 121.977 119.914 -0.119 0.000 2.709 209 V HA 0.258 4.378 4.120 0.000 0.000 0.308 209 V C -2.256 173.656 176.094 -0.304 0.000 1.062 209 V CA -2.068 60.116 62.300 -0.194 0.000 0.901 209 V CB 2.901 34.678 31.823 -0.077 0.000 1.003 209 V HN 0.023 nan 8.190 nan 0.000 0.425 210 P HA 0.140 nan 4.420 nan 0.000 0.267 210 P C -2.588 174.427 177.300 -0.475 0.000 1.200 210 P CA -0.810 61.847 63.100 -0.739 0.000 0.772 210 P CB 0.026 30.961 31.700 -1.274 0.000 0.855 211 P HA 0.041 nan 4.420 nan 0.000 0.271 211 P C 0.483 177.805 177.300 0.037 0.000 1.216 211 P CA 0.171 63.187 63.100 -0.141 0.000 0.776 211 P CB 0.800 32.435 31.700 -0.108 0.000 0.881 212 Q N 1.531 121.352 119.800 0.035 0.000 2.217 212 Q HA -0.187 4.153 4.340 0.000 0.000 0.209 212 Q C 2.074 178.112 176.000 0.064 0.000 0.988 212 Q CA 2.330 58.176 55.803 0.072 0.000 0.878 212 Q CB -0.537 28.214 28.738 0.022 0.000 0.909 212 Q HN 0.628 nan 8.270 nan 0.000 0.424 213 S N -0.246 115.462 115.700 0.013 0.000 2.462 213 S HA -0.149 4.322 4.470 0.000 0.000 0.243 213 S C 1.192 175.611 174.600 -0.301 0.000 1.003 213 S CA 0.904 59.036 58.200 -0.114 0.000 0.970 213 S CB -0.283 62.839 63.200 -0.130 0.000 0.762 213 S HN 0.304 nan 8.310 nan 0.000 0.510 214 F N 1.790 121.770 119.950 0.050 0.000 2.660 214 F HA 0.443 4.970 4.527 0.000 0.000 0.302 214 F C 1.824 177.742 175.800 0.195 0.000 1.103 214 F CA 0.011 58.106 58.000 0.159 0.000 1.340 214 F CB 0.293 39.400 39.000 0.177 0.000 1.048 214 F HN 0.387 nan 8.300 nan 0.000 0.551 215 G N -0.318 108.573 108.800 0.152 0.000 2.157 215 G HA2 -0.289 3.671 3.960 0.000 0.000 0.239 215 G HA3 -0.289 3.671 3.960 0.000 0.000 0.239 215 G C 0.060 174.963 174.900 0.005 0.000 0.982 215 G CA -0.528 44.581 45.100 0.016 0.000 0.650 215 G HN 0.188 nan 8.290 nan 0.000 0.527 216 F N -0.523 119.541 119.950 0.190 0.000 2.399 216 F HA 0.821 5.348 4.527 0.000 0.000 0.334 216 F C 0.352 176.140 175.800 -0.021 0.000 1.097 216 F CA -1.070 56.985 58.000 0.091 0.000 1.076 216 F CB 1.811 40.786 39.000 -0.040 0.000 1.162 216 F HN 0.134 nan 8.300 nan 0.000 0.495 217 L N 2.956 124.275 121.223 0.160 0.000 2.445 217 L HA 0.476 4.816 4.340 0.000 0.000 0.262 217 L C -1.363 175.542 176.870 0.059 0.000 0.974 217 L CA -0.457 54.400 54.840 0.029 0.000 0.822 217 L CB 1.494 43.536 42.059 -0.029 0.000 1.339 217 L HN 0.454 nan 8.230 nan 0.000 0.409 218 H N 4.828 123.906 119.070 0.015 0.000 2.562 218 H HA 0.438 4.994 4.556 0.000 0.000 0.314 218 H C -2.289 173.017 175.328 -0.036 0.000 1.079 218 H CA -1.744 54.308 56.048 0.006 0.000 1.349 218 H CB 1.164 30.890 29.762 -0.060 0.000 1.432 218 H HN 0.463 nan 8.280 nan 0.000 0.479 219 P HA 0.217 nan 4.420 nan 0.000 0.293 219 P C 0.095 177.383 177.300 -0.020 0.000 1.298 219 P CA -0.125 63.004 63.100 0.048 0.000 0.757 219 P CB 0.852 32.586 31.700 0.057 0.000 1.262 220 G N -2.074 106.700 108.800 -0.043 0.000 2.755 220 G HA2 -0.113 3.847 3.960 0.000 0.000 0.686 220 G HA3 -0.113 3.847 3.960 0.000 0.000 0.686 220 G C -0.823 173.906 174.900 -0.286 0.000 1.427 220 G CA -0.294 44.656 45.100 -0.251 0.000 0.873 220 G HN 0.596 nan 8.290 nan 0.000 0.580 221 V N 1.304 121.054 119.914 -0.273 0.000 2.432 221 V HA 0.630 4.750 4.120 0.000 0.000 0.275 221 V C 0.772 176.719 176.094 -0.244 0.000 1.043 221 V CA 0.017 62.203 62.300 -0.189 0.000 0.925 221 V CB 1.373 33.140 31.823 -0.093 0.000 0.985 221 V HN 0.875 nan 8.190 nan 0.000 0.466 222 E N 5.098 125.182 120.200 -0.193 0.000 2.105 222 E HA 0.303 4.653 4.350 0.000 0.000 0.285 222 E C -0.268 176.267 176.600 -0.108 0.000 1.055 222 E CA -0.385 55.895 56.400 -0.199 0.000 0.843 222 E CB 0.647 30.235 29.700 -0.186 0.000 1.067 222 E HN 0.853 nan 8.360 nan 0.000 0.398 223 S N 4.498 120.084 115.700 -0.190 0.000 2.513 223 S HA 0.286 4.757 4.470 0.000 0.000 0.276 223 S C -0.919 173.745 174.600 0.107 0.000 1.254 223 S CA -0.841 57.282 58.200 -0.129 0.000 1.053 223 S CB 0.566 63.360 63.200 -0.677 0.000 0.958 223 S HN 0.560 nan 8.310 nan 0.000 0.491 224 W N 4.622 125.909 121.300 -0.021 0.000 2.591 224 W HA 0.480 5.140 4.660 0.000 0.000 0.311 224 W C -1.390 175.130 176.519 0.001 0.000 1.003 224 W CA -1.630 55.706 57.345 -0.016 0.000 1.332 224 W CB 0.358 29.810 29.460 -0.013 0.000 1.272 224 W HN 0.613 nan 8.180 nan 0.000 0.412 225 I N 7.136 127.587 120.570 -0.198 0.000 2.573 225 I HA -0.075 4.095 4.170 0.000 0.000 0.295 225 I C 1.459 177.175 176.117 -0.668 0.000 1.141 225 I CA 0.516 61.627 61.300 -0.315 0.000 1.364 225 I CB 0.350 38.182 38.000 -0.280 0.000 1.447 225 I HN 0.412 nan 8.210 nan 0.000 0.571 226 K N 3.552 123.540 120.400 -0.686 0.000 2.365 226 K HA -0.015 4.305 4.320 0.000 0.000 0.199 226 K C 0.213 176.520 176.600 -0.487 0.000 1.045 226 K CA 0.597 56.380 56.287 -0.840 0.000 0.962 226 K CB 0.117 32.237 32.500 -0.632 0.000 0.759 226 K HN 0.818 nan 8.250 nan 0.000 0.469 227 S N -2.219 113.291 115.700 -0.317 0.000 2.604 227 S HA 0.451 4.921 4.470 0.000 0.000 0.296 227 S C 0.173 174.709 174.600 -0.106 0.000 1.097 227 S CA -0.635 57.445 58.200 -0.199 0.000 0.883 227 S CB 1.168 64.276 63.200 -0.154 0.000 1.081 227 S HN 0.356 nan 8.310 nan 0.000 0.448 228 G N 2.587 111.348 108.800 -0.066 0.000 2.602 228 G HA2 -0.293 3.667 3.960 0.000 0.000 0.310 228 G HA3 -0.293 3.667 3.960 0.000 0.000 0.310 228 G C 0.588 175.482 174.900 -0.010 0.000 1.183 228 G CA 1.069 46.159 45.100 -0.017 0.000 0.979 228 G HN 1.829 nan 8.290 nan 0.000 0.545 229 T N -0.230 114.348 114.554 0.041 0.000 3.131 229 T HA 0.426 4.777 4.350 0.000 0.000 0.283 229 T C 1.714 176.570 174.700 0.260 0.000 0.906 229 T CA 1.388 63.581 62.100 0.155 0.000 0.882 229 T CB 0.152 69.109 68.868 0.147 0.000 1.208 229 T HN 1.469 nan 8.240 nan 0.000 0.561 230 S N 0.198 115.987 115.700 0.149 0.000 2.653 230 S HA 0.219 4.690 4.470 0.000 0.000 0.259 230 S C 0.309 174.971 174.600 0.105 0.000 1.076 230 S CA -0.461 57.828 58.200 0.148 0.000 1.051 230 S CB -0.174 63.081 63.200 0.092 0.000 0.994 230 S HN 0.285 nan 8.310 nan 0.000 0.552 231 N N 2.035 120.761 118.700 0.043 0.000 2.439 231 N HA 0.366 5.106 4.740 0.000 0.000 0.243 231 N C -1.317 174.180 175.510 -0.022 0.000 1.088 231 N CA 0.158 53.212 53.050 0.005 0.000 0.940 231 N CB 0.900 39.361 38.487 -0.044 0.000 1.180 231 N HN 0.135 nan 8.380 nan 0.000 0.505 232 V N 3.343 123.292 119.914 0.058 0.000 2.656 232 V HA 0.360 4.480 4.120 0.000 0.000 0.307 232 V C -0.409 175.763 176.094 0.129 0.000 1.051 232 V CA -0.812 61.550 62.300 0.104 0.000 0.893 232 V CB 1.934 33.928 31.823 0.285 0.000 0.999 232 V HN 0.675 nan 8.190 nan 0.000 0.426 233 Q N 3.858 123.753 119.800 0.160 0.000 2.423 233 Q HA 0.835 5.175 4.340 0.000 0.000 0.278 233 Q C -1.611 174.526 176.000 0.228 0.000 1.097 233 Q CA -0.898 55.020 55.803 0.193 0.000 0.809 233 Q CB 2.955 31.812 28.738 0.199 0.000 1.391 233 Q HN 0.635 nan 8.270 nan 0.000 0.428 234 I N 1.069 121.748 120.570 0.182 0.000 2.406 234 I HA 0.374 4.545 4.170 0.000 0.000 0.290 234 I C -0.860 175.317 176.117 0.099 0.000 0.999 234 I CA -1.107 60.281 61.300 0.147 0.000 1.124 234 I CB 1.935 40.041 38.000 0.176 0.000 1.289 234 I HN 0.723 nan 8.210 nan 0.000 0.441 235 c N 4.055 122.689 118.600 0.057 0.000 2.170 235 c HA 0.127 4.698 4.570 0.000 0.000 0.339 235 c C 1.919 176.010 174.090 0.001 0.000 1.056 235 c CA -0.449 55.893 56.329 0.022 0.000 1.535 235 c CB -0.500 42.002 42.510 -0.014 0.000 1.785 235 c HN 0.934 nan 8.230 nan 0.000 0.440 236 T N -0.191 114.375 114.554 0.020 0.000 2.918 236 T HA -0.089 4.261 4.350 0.000 0.000 0.271 236 T C 0.907 175.606 174.700 -0.002 0.000 1.104 236 T CA 0.969 63.078 62.100 0.015 0.000 1.114 236 T CB -0.233 68.651 68.868 0.027 0.000 0.855 236 T HN 0.595 nan 8.240 nan 0.000 0.518 237 S N 2.089 117.785 115.700 -0.005 0.000 2.566 237 S HA 0.063 4.533 4.470 0.000 0.000 0.280 237 S C 0.969 175.555 174.600 -0.024 0.000 1.343 237 S CA -0.467 57.730 58.200 -0.006 0.000 1.036 237 S CB 0.618 63.819 63.200 0.000 0.000 0.866 237 S HN 0.475 nan 8.310 nan 0.000 0.526 238 E N 0.275 120.467 120.200 -0.013 0.000 2.465 238 E HA 0.160 4.510 4.350 0.000 0.000 0.191 238 E C -0.247 176.339 176.600 -0.024 0.000 1.053 238 E CA 0.295 56.678 56.400 -0.027 0.000 0.869 238 E CB 0.106 29.798 29.700 -0.014 0.000 0.977 238 E HN 0.337 nan 8.360 nan 0.000 0.483 239 I N 1.953 122.517 120.570 -0.011 0.000 2.533 239 I HA 0.051 4.221 4.170 0.000 0.000 0.290 239 I C 0.238 176.346 176.117 -0.015 0.000 1.056 239 I CA -1.360 59.931 61.300 -0.014 0.000 1.057 239 I CB 1.856 39.876 38.000 0.033 0.000 1.240 239 I HN 0.010 nan 8.210 nan 0.000 0.423 240 E N 3.632 123.822 120.200 -0.017 0.000 2.558 240 E HA 0.096 4.446 4.350 0.000 0.000 0.255 240 E C 0.066 176.657 176.600 -0.015 0.000 0.968 240 E CA -0.211 56.176 56.400 -0.022 0.000 0.939 240 E CB 0.281 29.993 29.700 0.021 0.000 0.921 240 E HN 0.640 nan 8.360 nan 0.000 0.477 241 T N 0.460 114.994 114.554 -0.034 0.000 2.788 241 T HA 0.192 4.542 4.350 0.000 0.000 0.280 241 T C 0.636 175.311 174.700 -0.043 0.000 0.984 241 T CA -0.697 61.386 62.100 -0.029 0.000 0.972 241 T CB 1.048 69.898 68.868 -0.030 0.000 1.039 241 T HN 0.681 nan 8.240 nan 0.000 0.530 242 K N -0.392 119.987 120.400 -0.035 0.000 2.570 242 K HA 0.323 4.643 4.320 0.000 0.000 0.210 242 K C -0.519 176.045 176.600 -0.060 0.000 1.048 242 K CA -0.319 55.942 56.287 -0.045 0.000 1.167 242 K CB 0.086 32.573 32.500 -0.022 0.000 0.892 242 K HN 0.510 nan 8.250 nan 0.000 0.480 243 D N -0.175 120.179 120.400 -0.077 0.000 2.455 243 D HA 0.099 4.739 4.640 0.000 0.000 0.228 243 D C 0.680 176.903 176.300 -0.128 0.000 1.070 243 D CA 0.033 53.996 54.000 -0.060 0.000 0.881 243 D CB 0.438 41.231 40.800 -0.012 0.000 1.087 243 D HN 0.268 nan 8.370 nan 0.000 0.498 244 c N -0.388 118.045 118.600 -0.279 0.000 2.680 244 c HA 0.160 4.730 4.570 0.000 0.000 0.083 244 c C 2.703 175.907 174.090 -1.476 0.000 2.335 244 c CA 0.421 56.366 56.329 -0.639 0.000 1.532 244 c CB -0.365 41.953 42.510 -0.319 0.000 2.431 244 c HN 0.336 nan 8.230 nan 0.000 0.331 245 S N 1.625 116.460 115.700 -1.442 0.000 2.423 245 S HA -0.118 4.352 4.470 0.000 0.000 0.231 245 S C 1.146 175.533 174.600 -0.354 0.000 1.014 245 S CA 1.429 58.946 58.200 -1.139 0.000 0.965 245 S CB -0.760 62.184 63.200 -0.427 0.000 0.785 245 S HN 0.602 nan 8.310 nan 0.000 0.495 246 N N 2.366 120.979 118.700 -0.146 0.000 2.519 246 N HA -0.053 4.687 4.740 0.000 0.000 0.186 246 N C 1.765 177.189 175.510 -0.144 0.000 1.062 246 N CA 1.254 54.286 53.050 -0.030 0.000 0.910 246 N CB -0.402 38.096 38.487 0.019 0.000 0.958 246 N HN 0.797 nan 8.380 nan 0.000 0.445 247 S N 0.801 116.376 115.700 -0.208 0.000 2.453 247 S HA -0.077 4.394 4.470 0.000 0.000 0.231 247 S C 1.743 176.327 174.600 -0.027 0.000 1.005 247 S CA 0.396 58.534 58.200 -0.103 0.000 0.949 247 S CB -0.353 62.791 63.200 -0.092 0.000 0.774 247 S HN 0.357 nan 8.310 nan 0.000 0.510 248 I N -0.375 120.176 120.570 -0.032 0.000 3.883 248 I HA 0.373 4.543 4.170 0.000 0.000 0.326 248 I C 0.218 176.358 176.117 0.038 0.000 1.283 248 I CA -0.699 60.647 61.300 0.077 0.000 1.161 248 I CB -0.610 37.494 38.000 0.173 0.000 1.012 248 I HN -0.058 nan 8.210 nan 0.000 0.421 249 V N 4.390 124.227 119.914 -0.128 0.000 2.872 249 V HA 0.106 4.227 4.120 0.000 0.000 0.307 249 V C -0.690 175.300 176.094 -0.175 0.000 1.072 249 V CA -0.510 61.657 62.300 -0.220 0.000 1.148 249 V CB 0.041 31.684 31.823 -0.300 0.000 0.954 249 V HN 0.336 nan 8.190 nan 0.000 0.490 250 P HA 0.103 nan 4.420 nan 0.000 0.255 250 P C -0.066 176.966 177.300 -0.446 0.000 1.248 250 P CA 0.065 62.915 63.100 -0.418 0.000 0.807 250 P CB 0.114 31.552 31.700 -0.436 0.000 1.150 251 F N 0.826 120.743 119.950 -0.054 0.000 2.541 251 F HA 0.308 4.835 4.527 0.000 0.000 0.347 251 F C 1.344 177.119 175.800 -0.042 0.000 1.242 251 F CA 0.333 58.313 58.000 -0.034 0.000 1.123 251 F CB -0.083 38.905 39.000 -0.021 0.000 1.354 251 F HN -0.192 nan 8.300 nan 0.000 0.621 252 T N 1.165 115.758 114.554 0.065 0.000 2.888 252 T HA 0.705 5.056 4.350 0.000 0.000 0.288 252 T C -1.080 173.655 174.700 0.059 0.000 1.063 252 T CA -0.723 61.397 62.100 0.034 0.000 1.010 252 T CB 1.777 70.615 68.868 -0.050 0.000 1.214 252 T HN 0.345 nan 8.240 nan 0.000 0.533 253 S N 1.127 116.863 115.700 0.060 0.000 2.626 253 S HA 0.326 4.797 4.470 0.000 0.000 0.275 253 S C 0.462 175.108 174.600 0.076 0.000 1.175 253 S CA -0.620 57.619 58.200 0.064 0.000 0.982 253 S CB 1.043 64.276 63.200 0.055 0.000 1.093 253 S HN 0.655 nan 8.310 nan 0.000 0.472 254 I N 5.297 125.913 120.570 0.076 0.000 2.361 254 I HA 0.024 4.194 4.170 0.000 0.000 0.251 254 I C 1.375 177.581 176.117 0.148 0.000 1.133 254 I CA 1.497 62.855 61.300 0.097 0.000 1.413 254 I CB -0.138 37.920 38.000 0.096 0.000 1.073 254 I HN 0.724 nan 8.210 nan 0.000 0.424 255 L N 0.325 121.620 121.223 0.119 0.000 2.201 255 L HA -0.155 4.185 4.340 0.000 0.000 0.212 255 L C 1.717 178.663 176.870 0.127 0.000 1.105 255 L CA 1.462 56.373 54.840 0.118 0.000 0.775 255 L CB -1.238 40.869 42.059 0.080 0.000 0.913 255 L HN 0.230 nan 8.230 nan 0.000 0.440 256 D N -2.427 118.054 120.400 0.134 0.000 2.348 256 D HA -0.152 4.488 4.640 0.000 0.000 0.216 256 D C 1.983 178.434 176.300 0.252 0.000 0.970 256 D CA 0.560 54.661 54.000 0.168 0.000 0.889 256 D CB 0.029 40.850 40.800 0.034 0.000 0.912 256 D HN 0.346 nan 8.370 nan 0.000 0.524 257 H N -0.061 119.086 119.070 0.127 0.000 2.428 257 H HA 0.019 4.575 4.556 0.000 0.000 0.296 257 H C 1.431 176.863 175.328 0.174 0.000 1.062 257 H CA 0.907 57.054 56.048 0.164 0.000 1.350 257 H CB 0.012 29.779 29.762 0.008 0.000 1.403 257 H HN -0.018 nan 8.280 nan 0.000 0.533 258 L N 0.298 121.524 121.223 0.006 0.000 2.552 258 L HA 0.118 4.459 4.340 0.000 0.000 0.227 258 L C 0.317 177.120 176.870 -0.110 0.000 1.146 258 L CA 0.631 55.411 54.840 -0.100 0.000 0.858 258 L CB -0.380 41.690 42.059 0.018 0.000 0.969 258 L HN 0.302 nan 8.230 nan 0.000 0.451 259 S N -2.292 113.341 115.700 -0.112 0.000 2.614 259 S HA 0.540 5.010 4.470 0.000 0.000 0.275 259 S C -1.167 173.163 174.600 -0.450 0.000 1.161 259 S CA -0.673 57.414 58.200 -0.188 0.000 0.969 259 S CB 0.967 64.054 63.200 -0.189 0.000 1.059 259 S HN -0.012 nan 8.310 nan 0.000 0.482 260 Y N 2.061 122.171 120.300 -0.317 0.000 2.345 260 Y HA 0.544 5.094 4.550 0.000 0.000 0.331 260 Y C -0.190 175.613 175.900 -0.161 0.000 0.959 260 Y CA -1.317 56.578 58.100 -0.341 0.000 1.204 260 Y CB 0.784 39.182 38.460 -0.103 0.000 1.135 260 Y HN 0.823 nan 8.280 nan 0.000 0.477 261 F N 1.905 121.759 119.950 -0.161 0.000 3.074 261 F HA -0.316 4.212 4.527 0.000 0.000 0.287 261 F C 0.545 176.321 175.800 -0.040 0.000 0.932 261 F CA 0.950 58.919 58.000 -0.052 0.000 0.995 261 F CB -1.345 37.678 39.000 0.039 0.000 0.966 261 F HN 0.684 nan 8.300 nan 0.000 0.721 262 D N 0.338 120.715 120.400 -0.037 0.000 2.686 262 D HA -0.224 4.416 4.640 0.000 0.000 0.235 262 D C -0.087 176.234 176.300 0.036 0.000 1.160 262 D CA 1.305 55.295 54.000 -0.017 0.000 0.645 262 D CB -0.741 40.070 40.800 0.018 0.000 1.039 262 D HN 0.425 nan 8.370 nan 0.000 0.423 263 I N 0.822 121.417 120.570 0.041 0.000 2.466 263 I HA 0.127 4.297 4.170 0.000 0.000 0.289 263 I C 0.759 176.872 176.117 -0.006 0.000 1.026 263 I CA -0.719 60.617 61.300 0.059 0.000 1.078 263 I CB 1.785 39.862 38.000 0.128 0.000 1.249 263 I HN -0.084 nan 8.210 nan 0.000 0.429 264 N N 5.942 124.626 118.700 -0.026 0.000 2.454 264 N HA 0.010 4.751 4.740 0.000 0.000 0.260 264 N C -0.923 174.499 175.510 -0.146 0.000 1.218 264 N CA 0.330 53.334 53.050 -0.077 0.000 0.904 264 N CB 0.825 39.279 38.487 -0.055 0.000 1.065 264 N HN 0.497 nan 8.380 nan 0.000 0.462 265 E N 2.575 122.597 120.200 -0.295 0.000 2.182 265 E HA 0.356 4.706 4.350 0.000 0.000 0.258 265 E C 0.430 176.599 176.600 -0.718 0.000 0.879 265 E CA -0.470 55.545 56.400 -0.642 0.000 0.754 265 E CB 1.341 30.347 29.700 -1.157 0.000 1.162 265 E HN 0.925 nan 8.360 nan 0.000 0.419 266 G N 2.166 110.355 108.800 -1.018 0.000 3.180 266 G HA2 -0.218 3.742 3.960 0.000 0.000 0.197 266 G HA3 -0.218 3.742 3.960 0.000 0.000 0.197 266 G C 1.003 175.663 174.900 -0.399 0.000 1.149 266 G CA 0.049 44.654 45.100 -0.825 0.000 0.847 266 G HN 0.368 nan 8.290 nan 0.000 0.469 267 S N -0.475 115.122 115.700 -0.173 0.000 2.540 267 S HA 0.316 4.786 4.470 0.000 0.000 0.218 267 S C 1.092 175.699 174.600 0.012 0.000 0.977 267 S CA 0.819 58.993 58.200 -0.043 0.000 0.918 267 S CB 0.086 63.266 63.200 -0.033 0.000 0.806 267 S HN 1.692 nan 8.310 nan 0.000 0.496 268 c N 2.389 121.016 118.600 0.045 0.000 4.028 268 c HA -0.166 4.404 4.570 0.000 0.000 0.300 268 c C 0.240 174.334 174.090 0.007 0.000 1.399 268 c CA 0.103 56.462 56.329 0.050 0.000 2.051 268 c CB -2.728 39.821 42.510 0.064 0.000 1.318 268 c HN 0.477 nan 8.230 nan 0.000 0.696 269 L N 0.000 121.219 121.223 -0.007 0.000 2.949 269 L HA 0.000 4.340 4.340 0.000 0.000 0.249 269 L CA 0.000 54.831 54.840 -0.015 0.000 0.813 269 L CB 0.000 42.048 42.059 -0.018 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502