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 2i2x_1_H DATA FIRST_RESID 1 DATA SEQUENCE MLDFTEASLK KVLTRYNVAL EKALTPEEAA EELYPKDELI YPIAKAIFEG DATA SEQUENCE EEDDVVEGLQ AAIEAGKDPI DLIDDALMVG MGVVIRLYDE GVIFLPNVMM DATA SEQUENCE SADAMLEGIE YCKENSGATP KTKGTVVCHV AEGDVHDIGK NIVTALLRAN DATA SEQUENCE GYNVVDLGRD VPAEEVLAAV QKEKPIMLTG TALMTTTMYA FKEVNDMLLE DATA SEQUENCE NGIKIPFACG GGAVNQDFVS QFALGVYGEE AADAPKIADA IIAGTTDVTE DATA SEQUENCE LREKFHKH 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.270 176.300 -0.049 0.000 1.140 1 M CA 0.000 55.276 55.300 -0.039 0.000 0.988 1 M CB 0.000 32.575 32.600 -0.042 0.000 1.302 2 L N 0.841 122.023 121.223 -0.068 0.000 2.479 2 L HA 0.856 5.197 4.340 0.001 0.000 0.249 2 L C -0.342 176.450 176.870 -0.131 0.000 1.178 2 L CA -0.212 54.577 54.840 -0.086 0.000 0.811 2 L CB 0.662 42.663 42.059 -0.096 0.000 1.187 2 L HN 0.847 nan 8.230 nan 0.000 0.480 3 D N -1.545 118.767 120.400 -0.146 0.000 2.694 3 D HA 0.371 5.011 4.640 0.001 0.000 0.260 3 D C -1.432 174.812 176.300 -0.093 0.000 1.250 3 D CA -0.503 53.388 54.000 -0.181 0.000 0.763 3 D CB 1.069 41.824 40.800 -0.076 0.000 1.311 3 D HN 0.173 nan 8.370 nan 0.000 0.420 4 F N 0.327 120.273 119.950 -0.006 0.000 2.378 4 F HA 0.391 4.919 4.527 0.001 0.000 0.325 4 F C 1.462 177.257 175.800 -0.008 0.000 1.097 4 F CA -0.588 57.408 58.000 -0.008 0.000 1.079 4 F CB 1.548 40.542 39.000 -0.010 0.000 1.240 4 F HN 0.233 nan 8.300 nan 0.000 0.519 5 T N -1.969 112.719 114.554 0.223 0.000 2.788 5 T HA 0.166 4.517 4.350 0.001 0.000 0.280 5 T C 0.758 175.493 174.700 0.058 0.000 0.984 5 T CA -0.676 61.482 62.100 0.097 0.000 0.972 5 T CB 1.073 69.970 68.868 0.049 0.000 1.039 5 T HN 0.665 nan 8.240 nan 0.000 0.530 6 E N 0.407 120.621 120.200 0.023 0.000 2.106 6 E HA -0.060 4.290 4.350 0.001 0.000 0.192 6 E C 2.456 179.025 176.600 -0.052 0.000 0.984 6 E CA 0.986 57.383 56.400 -0.005 0.000 0.806 6 E CB -0.408 29.290 29.700 -0.004 0.000 0.750 6 E HN 0.760 nan 8.360 nan 0.000 0.458 7 A N 1.073 123.862 122.820 -0.052 0.000 1.902 7 A HA -0.187 4.134 4.320 0.001 0.000 0.217 7 A C 2.351 179.849 177.584 -0.144 0.000 1.181 7 A CA 1.625 53.615 52.037 -0.078 0.000 0.623 7 A CB -0.461 18.508 19.000 -0.052 0.000 0.818 7 A HN 0.110 nan 8.150 nan 0.000 0.443 8 S N -0.545 115.044 115.700 -0.185 0.000 2.368 8 S HA -0.081 4.389 4.470 0.001 0.000 0.225 8 S C 1.866 176.054 174.600 -0.687 0.000 1.030 8 S CA 1.183 59.160 58.200 -0.371 0.000 0.999 8 S CB -0.423 62.592 63.200 -0.309 0.000 0.844 8 S HN 0.524 nan 8.310 nan 0.000 0.459 9 L N 1.373 122.214 121.223 -0.636 0.000 2.012 9 L HA -0.167 4.173 4.340 0.001 0.000 0.210 9 L C 2.528 179.211 176.870 -0.311 0.000 1.073 9 L CA 1.515 56.032 54.840 -0.538 0.000 0.748 9 L CB -0.304 41.666 42.059 -0.148 0.000 0.891 9 L HN 0.274 nan 8.230 nan 0.000 0.431 10 K N -0.109 120.161 120.400 -0.216 0.000 2.074 10 K HA -0.251 4.069 4.320 0.001 0.000 0.209 10 K C 2.050 178.550 176.600 -0.166 0.000 1.048 10 K CA 1.712 57.904 56.287 -0.159 0.000 0.926 10 K CB 0.021 32.451 32.500 -0.118 0.000 0.713 10 K HN 0.302 nan 8.250 nan 0.000 0.444 11 K N -0.112 120.172 120.400 -0.193 0.000 2.288 11 K HA -0.042 4.278 4.320 0.001 0.000 0.201 11 K C 1.815 178.321 176.600 -0.158 0.000 1.048 11 K CA 0.597 56.789 56.287 -0.157 0.000 0.956 11 K CB 0.354 32.766 32.500 -0.148 0.000 0.746 11 K HN 0.001 nan 8.250 nan 0.000 0.461 12 V N 1.022 120.800 119.914 -0.228 0.000 2.492 12 V HA 0.021 4.142 4.120 0.001 0.000 0.241 12 V C 0.629 176.676 176.094 -0.079 0.000 1.041 12 V CA 0.716 62.922 62.300 -0.156 0.000 1.057 12 V CB -0.070 31.619 31.823 -0.224 0.000 0.711 12 V HN 0.211 nan 8.190 nan 0.000 0.468 13 L N -3.153 118.010 121.223 -0.100 0.000 2.403 13 L HA 0.883 5.224 4.340 0.001 0.000 0.253 13 L C -0.898 175.877 176.870 -0.159 0.000 1.045 13 L CA -0.242 54.551 54.840 -0.079 0.000 0.845 13 L CB 1.975 44.024 42.059 -0.017 0.000 1.447 13 L HN -0.201 nan 8.230 nan 0.000 0.411 14 T N 0.089 114.493 114.554 -0.251 0.000 3.031 14 T HA 0.458 4.808 4.350 0.001 0.000 0.305 14 T C -0.668 173.759 174.700 -0.454 0.000 0.985 14 T CA -0.520 61.309 62.100 -0.452 0.000 1.008 14 T CB 1.194 69.564 68.868 -0.830 0.000 1.005 14 T HN 0.593 nan 8.240 nan 0.000 0.444 15 R N 3.052 123.410 120.500 -0.238 0.000 2.429 15 R HA 0.170 4.510 4.340 0.001 0.000 0.302 15 R C 0.242 176.494 176.300 -0.080 0.000 1.268 15 R CA -0.246 55.796 56.100 -0.097 0.000 1.090 15 R CB 0.057 30.339 30.300 -0.030 0.000 1.102 15 R HN 0.661 nan 8.270 nan 0.000 0.522 16 Y N 1.532 121.839 120.300 0.011 0.000 2.333 16 Y HA -0.259 4.292 4.550 0.001 0.000 0.290 16 Y C 2.070 177.976 175.900 0.011 0.000 1.144 16 Y CA 1.883 59.987 58.100 0.007 0.000 1.228 16 Y CB -0.289 38.172 38.460 0.002 0.000 0.985 16 Y HN 0.658 nan 8.280 nan 0.000 0.542 17 N N -0.746 118.048 118.700 0.157 0.000 2.188 17 N HA -0.150 4.591 4.740 0.001 0.000 0.184 17 N C 1.511 177.069 175.510 0.081 0.000 1.018 17 N CA 1.322 54.438 53.050 0.110 0.000 0.858 17 N CB -0.812 37.739 38.487 0.108 0.000 0.989 17 N HN 0.059 nan 8.380 nan 0.000 0.426 18 V N 1.023 120.971 119.914 0.058 0.000 2.332 18 V HA -0.215 3.905 4.120 0.001 0.000 0.248 18 V C 2.710 178.823 176.094 0.033 0.000 1.055 18 V CA 1.977 64.298 62.300 0.035 0.000 1.038 18 V CB -1.075 30.755 31.823 0.011 0.000 0.651 18 V HN 0.603 nan 8.190 nan 0.000 0.450 19 A N -0.930 121.912 122.820 0.036 0.000 2.067 19 A HA -0.008 4.312 4.320 0.001 0.000 0.219 19 A C 2.123 179.733 177.584 0.043 0.000 1.158 19 A CA 1.261 53.319 52.037 0.035 0.000 0.661 19 A CB -0.328 18.696 19.000 0.040 0.000 0.801 19 A HN 0.531 nan 8.150 nan 0.000 0.452 20 L N -0.916 120.340 121.223 0.055 0.000 2.416 20 L HA 0.101 4.441 4.340 0.001 0.000 0.216 20 L C 1.045 177.939 176.870 0.040 0.000 1.098 20 L CA -0.096 54.772 54.840 0.047 0.000 0.840 20 L CB -0.111 41.978 42.059 0.051 0.000 0.981 20 L HN 0.430 nan 8.230 nan 0.000 0.462 21 E N 2.443 122.671 120.200 0.046 0.000 2.480 21 E HA -0.047 4.304 4.350 0.001 0.000 0.258 21 E C -0.140 176.479 176.600 0.032 0.000 0.984 21 E CA 0.133 56.560 56.400 0.046 0.000 0.930 21 E CB 0.583 30.311 29.700 0.047 0.000 0.936 21 E HN 0.095 nan 8.360 nan 0.000 0.466 22 K N 2.262 122.681 120.400 0.031 0.000 2.319 22 K HA 0.043 4.363 4.320 0.001 0.000 0.265 22 K C 0.901 177.510 176.600 0.016 0.000 1.000 22 K CA 0.218 56.517 56.287 0.020 0.000 0.943 22 K CB 0.903 33.415 32.500 0.019 0.000 0.950 22 K HN 0.645 nan 8.250 nan 0.000 0.485 23 A N 3.460 126.286 122.820 0.009 0.000 1.865 23 A HA -0.131 4.189 4.320 0.001 0.000 0.217 23 A C 0.711 178.298 177.584 0.004 0.000 1.191 23 A CA 1.245 53.285 52.037 0.006 0.000 0.623 23 A CB -0.426 18.575 19.000 0.003 0.000 0.826 23 A HN 0.505 nan 8.150 nan 0.000 0.444 24 L N 0.723 121.946 121.223 0.001 0.000 2.467 24 L HA 0.223 4.564 4.340 0.001 0.000 0.270 24 L C 1.294 178.166 176.870 0.004 0.000 1.205 24 L CA 0.662 55.499 54.840 -0.004 0.000 0.828 24 L CB 0.358 42.406 42.059 -0.018 0.000 1.101 24 L HN 0.467 nan 8.230 nan 0.000 0.479 25 T N -0.571 113.986 114.554 0.005 0.000 2.882 25 T HA 0.297 4.648 4.350 0.001 0.000 0.287 25 T C -1.797 172.921 174.700 0.030 0.000 1.014 25 T CA -1.591 60.521 62.100 0.020 0.000 1.049 25 T CB 1.034 69.916 68.868 0.024 0.000 1.001 25 T HN 0.406 nan 8.240 nan 0.000 0.525 26 P HA -0.185 nan 4.420 nan 0.000 0.216 26 P C 1.360 178.714 177.300 0.091 0.000 1.167 26 P CA 1.435 64.633 63.100 0.164 0.000 0.914 26 P CB 0.007 31.863 31.700 0.261 0.000 0.793 27 E N -0.356 119.912 120.200 0.113 0.000 2.070 27 E HA -0.213 4.138 4.350 0.001 0.000 0.197 27 E C 2.032 178.570 176.600 -0.102 0.000 1.004 27 E CA 1.479 57.906 56.400 0.044 0.000 0.805 27 E CB -0.727 29.031 29.700 0.096 0.000 0.744 27 E HN 0.462 nan 8.360 nan 0.000 0.451 28 E N -0.176 119.986 120.200 -0.063 0.000 2.072 28 E HA -0.098 4.253 4.350 0.001 0.000 0.191 28 E C 2.013 178.525 176.600 -0.146 0.000 0.985 28 E CA 0.897 57.249 56.400 -0.081 0.000 0.801 28 E CB -0.128 29.550 29.700 -0.036 0.000 0.750 28 E HN 0.279 nan 8.360 nan 0.000 0.452 29 A N 1.187 123.919 122.820 -0.147 0.000 2.014 29 A HA 0.027 4.347 4.320 0.001 0.000 0.218 29 A C 2.282 179.673 177.584 -0.322 0.000 1.163 29 A CA 1.297 53.233 52.037 -0.169 0.000 0.652 29 A CB -0.311 18.634 19.000 -0.091 0.000 0.808 29 A HN 0.269 nan 8.150 nan 0.000 0.449 30 A N -0.263 122.236 122.820 -0.535 0.000 1.929 30 A HA -0.041 4.279 4.320 0.001 0.000 0.216 30 A C 1.900 178.684 177.584 -1.333 0.000 1.176 30 A CA 1.829 53.265 52.037 -1.002 0.000 0.628 30 A CB -0.396 17.652 19.000 -1.588 0.000 0.816 30 A HN 0.470 nan 8.150 nan 0.000 0.444 31 E N 0.698 120.368 120.200 -0.885 0.000 2.070 31 E HA -0.223 4.127 4.350 0.001 0.000 0.197 31 E C 1.839 178.265 176.600 -0.290 0.000 1.004 31 E CA 2.023 58.109 56.400 -0.523 0.000 0.805 31 E CB -0.314 29.303 29.700 -0.138 0.000 0.744 31 E HN 0.722 nan 8.360 nan 0.000 0.451 32 E N -0.519 119.542 120.200 -0.232 0.000 2.153 32 E HA -0.158 4.192 4.350 0.001 0.000 0.194 32 E C 1.971 178.515 176.600 -0.093 0.000 0.988 32 E CA 1.123 57.455 56.400 -0.114 0.000 0.811 32 E CB -0.089 29.553 29.700 -0.097 0.000 0.746 32 E HN 0.356 nan 8.360 nan 0.000 0.466 33 L N -0.407 120.708 121.223 -0.179 0.000 2.477 33 L HA 0.096 4.436 4.340 0.001 0.000 0.220 33 L C 0.822 177.701 176.870 0.015 0.000 1.106 33 L CA -0.239 54.546 54.840 -0.091 0.000 0.851 33 L CB -0.174 41.813 42.059 -0.120 0.000 0.994 33 L HN 0.071 nan 8.230 nan 0.000 0.462 34 Y N 2.682 122.947 120.300 -0.058 0.000 2.805 34 Y HA -0.017 4.534 4.550 0.001 0.000 0.337 34 Y C -1.446 174.470 175.900 0.026 0.000 1.252 34 Y CA -2.120 55.944 58.100 -0.060 0.000 1.515 34 Y CB -0.062 38.336 38.460 -0.104 0.000 1.305 34 Y HN -0.038 nan 8.280 nan 0.000 0.600 35 P HA -0.074 nan 4.420 nan 0.000 0.263 35 P C -0.457 176.970 177.300 0.213 0.000 1.195 35 P CA -0.099 63.086 63.100 0.142 0.000 0.762 35 P CB 0.714 32.462 31.700 0.080 0.000 0.799 36 K N 2.114 122.608 120.400 0.156 0.000 2.589 36 K HA -0.118 4.203 4.320 0.001 0.000 0.192 36 K C 0.893 177.548 176.600 0.091 0.000 1.029 36 K CA 0.587 56.951 56.287 0.129 0.000 1.031 36 K CB -0.604 31.941 32.500 0.076 0.000 0.821 36 K HN 0.363 nan 8.250 nan 0.000 0.502 37 D N 1.751 122.214 120.400 0.105 0.000 2.149 37 D HA -0.260 4.380 4.640 0.001 0.000 0.198 37 D C 1.088 177.419 176.300 0.052 0.000 0.990 37 D CA 2.095 56.136 54.000 0.069 0.000 0.839 37 D CB 0.251 41.091 40.800 0.066 0.000 0.948 37 D HN 0.415 nan 8.370 nan 0.000 0.460 38 E N -2.571 117.670 120.200 0.069 0.000 4.851 38 E HA -0.265 4.086 4.350 0.001 0.000 0.191 38 E C 0.942 177.573 176.600 0.050 0.000 0.953 38 E CA 1.512 57.923 56.400 0.019 0.000 2.275 38 E CB -1.683 28.003 29.700 -0.023 0.000 1.723 38 E HN 0.409 nan 8.360 nan 0.000 0.514 39 L N 0.207 121.461 121.223 0.051 0.000 2.286 39 L HA 0.345 4.686 4.340 0.001 0.000 0.203 39 L C 2.396 179.295 176.870 0.049 0.000 1.068 39 L CA 0.896 55.763 54.840 0.044 0.000 0.811 39 L CB -0.118 41.959 42.059 0.030 0.000 0.989 39 L HN 0.191 nan 8.230 nan 0.000 0.467 40 I N -1.359 119.242 120.570 0.052 0.000 2.617 40 I HA -0.253 3.918 4.170 0.001 0.000 0.256 40 I C 2.403 178.525 176.117 0.007 0.000 1.167 40 I CA 0.890 62.207 61.300 0.029 0.000 1.469 40 I CB -0.162 37.855 38.000 0.028 0.000 1.098 40 I HN 0.188 nan 8.210 nan 0.000 0.436 41 Y N 3.196 123.448 120.300 -0.080 0.000 2.081 41 Y HA -0.232 4.319 4.550 0.001 0.000 0.280 41 Y C -0.590 175.189 175.900 -0.203 0.000 1.163 41 Y CA 2.176 60.184 58.100 -0.153 0.000 1.135 41 Y CB -1.422 36.977 38.460 -0.102 0.000 0.970 41 Y HN 0.128 nan 8.280 nan 0.000 0.498 42 P HA -0.080 nan 4.420 nan 0.000 0.226 42 P C 1.176 178.422 177.300 -0.090 0.000 1.153 42 P CA 1.593 64.701 63.100 0.012 0.000 0.777 42 P CB -0.059 31.685 31.700 0.073 0.000 0.794 43 I N -0.463 120.051 120.570 -0.093 0.000 2.296 43 I HA -0.104 4.066 4.170 0.001 0.000 0.242 43 I C 2.381 178.421 176.117 -0.129 0.000 1.087 43 I CA 1.103 62.355 61.300 -0.079 0.000 1.393 43 I CB -0.938 37.041 38.000 -0.035 0.000 1.093 43 I HN -0.136 nan 8.210 nan 0.000 0.421 44 A N 0.626 123.319 122.820 -0.212 0.000 1.978 44 A HA -0.255 4.065 4.320 0.001 0.000 0.220 44 A C 2.365 179.743 177.584 -0.344 0.000 1.170 44 A CA 1.831 53.719 52.037 -0.249 0.000 0.636 44 A CB -0.514 18.302 19.000 -0.307 0.000 0.810 44 A HN 0.351 nan 8.150 nan 0.000 0.448 45 K N -0.578 119.467 120.400 -0.591 0.000 2.076 45 K HA 0.045 4.365 4.320 0.001 0.000 0.204 45 K C 2.167 178.742 176.600 -0.041 0.000 1.051 45 K CA 0.945 56.964 56.287 -0.447 0.000 0.949 45 K CB -0.262 31.887 32.500 -0.586 0.000 0.726 45 K HN 0.359 nan 8.250 nan 0.000 0.443 46 A N 0.903 123.681 122.820 -0.070 0.000 1.969 46 A HA -0.108 4.212 4.320 0.001 0.000 0.218 46 A C 1.954 179.547 177.584 0.014 0.000 1.169 46 A CA 1.110 53.141 52.037 -0.011 0.000 0.635 46 A CB -0.391 18.591 19.000 -0.029 0.000 0.810 46 A HN 0.261 nan 8.150 nan 0.000 0.445 47 I N -1.691 118.891 120.570 0.020 0.000 2.142 47 I HA -0.200 3.971 4.170 0.001 0.000 0.240 47 I C 2.205 178.378 176.117 0.092 0.000 1.078 47 I CA 1.481 62.808 61.300 0.045 0.000 1.343 47 I CB -0.457 37.570 38.000 0.046 0.000 1.046 47 I HN 0.476 nan 8.210 nan 0.000 0.405 48 F N 1.584 121.548 119.950 0.022 0.000 2.171 48 F HA -0.211 4.316 4.527 0.001 0.000 0.300 48 F C 2.311 178.140 175.800 0.050 0.000 1.090 48 F CA 1.668 59.708 58.000 0.066 0.000 1.293 48 F CB -0.329 38.764 39.000 0.154 0.000 1.013 48 F HN 0.111 nan 8.300 nan 0.000 0.486 49 E N 0.014 120.245 120.200 0.051 0.000 2.478 49 E HA 0.037 4.388 4.350 0.001 0.000 0.198 49 E C 1.558 178.100 176.600 -0.097 0.000 1.046 49 E CA 0.470 56.837 56.400 -0.055 0.000 0.870 49 E CB -0.504 29.233 29.700 0.062 0.000 0.818 49 E HN 0.599 nan 8.360 nan 0.000 0.527 50 G N 2.494 111.244 108.800 -0.083 0.000 2.225 50 G HA2 -0.318 3.643 3.960 0.001 0.000 0.267 50 G HA3 -0.318 3.643 3.960 0.001 0.000 0.267 50 G C -0.022 174.853 174.900 -0.041 0.000 1.024 50 G CA 0.529 45.590 45.100 -0.066 0.000 0.784 50 G HN 0.224 nan 8.290 nan 0.000 0.507 51 E N 0.739 120.922 120.200 -0.027 0.000 2.014 51 E HA 0.394 4.745 4.350 0.001 0.000 0.275 51 E C 1.617 178.201 176.600 -0.027 0.000 0.997 51 E CA -0.198 56.188 56.400 -0.023 0.000 0.804 51 E CB 0.483 30.174 29.700 -0.014 0.000 1.090 51 E HN 0.440 nan 8.360 nan 0.000 0.401 52 E N 3.040 123.221 120.200 -0.031 0.000 2.112 52 E HA -0.164 4.187 4.350 0.001 0.000 0.190 52 E C 0.197 176.762 176.600 -0.058 0.000 0.979 52 E CA 0.961 57.337 56.400 -0.039 0.000 0.814 52 E CB 0.012 29.691 29.700 -0.034 0.000 0.762 52 E HN 0.400 nan 8.360 nan 0.000 0.460 53 D N 1.409 121.776 120.400 -0.054 0.000 2.269 53 D HA -0.071 4.569 4.640 0.001 0.000 0.208 53 D C 0.743 177.004 176.300 -0.064 0.000 0.963 53 D CA 1.055 55.015 54.000 -0.067 0.000 0.864 53 D CB -0.227 40.543 40.800 -0.050 0.000 0.936 53 D HN 0.241 nan 8.370 nan 0.000 0.505 54 D N -1.006 119.366 120.400 -0.046 0.000 2.349 54 D HA 0.005 4.645 4.640 0.001 0.000 0.215 54 D C 1.829 178.103 176.300 -0.043 0.000 1.016 54 D CA 0.111 54.088 54.000 -0.037 0.000 0.870 54 D CB 0.602 41.389 40.800 -0.020 0.000 0.917 54 D HN 0.021 nan 8.370 nan 0.000 0.524 55 V N -0.257 119.626 119.914 -0.053 0.000 2.374 55 V HA -0.119 4.001 4.120 0.001 0.000 0.241 55 V C 2.344 178.393 176.094 -0.075 0.000 1.034 55 V CA 0.748 63.018 62.300 -0.049 0.000 1.037 55 V CB -0.197 31.605 31.823 -0.036 0.000 0.682 55 V HN 0.065 nan 8.190 nan 0.000 0.463 56 V N 0.133 119.962 119.914 -0.142 0.000 2.332 56 V HA -0.302 3.818 4.120 0.001 0.000 0.248 56 V C 2.405 178.365 176.094 -0.224 0.000 1.055 56 V CA 2.411 64.533 62.300 -0.296 0.000 1.038 56 V CB -0.586 30.957 31.823 -0.467 0.000 0.651 56 V HN 0.622 nan 8.190 nan 0.000 0.450 57 E N 0.164 120.279 120.200 -0.141 0.000 2.150 57 E HA -0.144 4.207 4.350 0.001 0.000 0.193 57 E C 2.247 178.825 176.600 -0.036 0.000 0.985 57 E CA 1.069 57.422 56.400 -0.079 0.000 0.814 57 E CB -0.359 29.307 29.700 -0.058 0.000 0.752 57 E HN 0.611 nan 8.360 nan 0.000 0.466 58 G N 0.267 109.047 108.800 -0.032 0.000 2.484 58 G HA2 -0.163 3.797 3.960 0.001 0.000 0.218 58 G HA3 -0.163 3.797 3.960 0.001 0.000 0.218 58 G C 1.410 176.318 174.900 0.012 0.000 1.130 58 G CA 0.237 45.332 45.100 -0.008 0.000 0.784 58 G HN 0.160 nan 8.290 nan 0.000 0.543 59 L N -0.791 120.443 121.223 0.018 0.000 2.162 59 L HA 0.071 4.412 4.340 0.001 0.000 0.205 59 L C 2.973 179.912 176.870 0.116 0.000 1.086 59 L CA 0.502 55.390 54.840 0.081 0.000 0.778 59 L CB -0.301 41.847 42.059 0.148 0.000 0.928 59 L HN 0.179 nan 8.230 nan 0.000 0.446 60 Q N 0.113 119.969 119.800 0.094 0.000 2.096 60 Q HA -0.171 4.169 4.340 0.001 0.000 0.204 60 Q C 2.076 178.119 176.000 0.072 0.000 0.982 60 Q CA 1.806 57.677 55.803 0.113 0.000 0.850 60 Q CB -0.160 28.617 28.738 0.064 0.000 0.901 60 Q HN 0.534 nan 8.270 nan 0.000 0.422 61 A N -0.525 122.322 122.820 0.045 0.000 2.251 61 A HA 0.300 4.621 4.320 0.001 0.000 0.209 61 A C 1.664 179.268 177.584 0.032 0.000 1.187 61 A CA 0.764 52.821 52.037 0.033 0.000 0.823 61 A CB 0.015 19.028 19.000 0.023 0.000 0.846 61 A HN 0.341 nan 8.150 nan 0.000 0.486 62 A N 0.084 122.929 122.820 0.041 0.000 2.115 62 A HA 0.241 4.561 4.320 0.001 0.000 0.211 62 A C 1.714 179.318 177.584 0.033 0.000 1.169 62 A CA 0.797 52.855 52.037 0.035 0.000 0.787 62 A CB -0.184 18.839 19.000 0.037 0.000 0.858 62 A HN 0.739 nan 8.150 nan 0.000 0.474 63 I N -3.264 117.330 120.570 0.040 0.000 3.793 63 I HA 0.226 4.396 4.170 0.001 0.000 0.315 63 I C 0.900 177.030 176.117 0.022 0.000 1.275 63 I CA 0.966 62.283 61.300 0.028 0.000 1.214 63 I CB -0.292 37.723 38.000 0.025 0.000 1.018 63 I HN 0.204 nan 8.210 nan 0.000 0.439 64 E N 1.674 121.889 120.200 0.025 0.000 2.290 64 E HA 0.316 4.666 4.350 0.001 0.000 0.199 64 E C 1.909 178.519 176.600 0.015 0.000 0.912 64 E CA 0.679 57.091 56.400 0.020 0.000 0.924 64 E CB 0.365 30.079 29.700 0.023 0.000 0.901 64 E HN 0.519 nan 8.360 nan 0.000 0.487 65 A N 0.588 123.418 122.820 0.017 0.000 2.379 65 A HA 0.499 4.820 4.320 0.001 0.000 0.236 65 A C 0.730 178.322 177.584 0.013 0.000 1.272 65 A CA 0.642 52.687 52.037 0.013 0.000 0.886 65 A CB 0.212 19.220 19.000 0.013 0.000 0.962 65 A HN 0.245 nan 8.150 nan 0.000 0.504 66 G N -1.187 107.621 108.800 0.014 0.000 2.677 66 G HA2 0.489 4.450 3.960 0.001 0.000 0.283 66 G HA3 0.489 4.450 3.960 0.001 0.000 0.283 66 G C -0.335 174.571 174.900 0.010 0.000 1.221 66 G CA -0.188 44.919 45.100 0.012 0.000 0.851 66 G HN 0.111 nan 8.290 nan 0.000 0.504 67 K N -1.163 119.242 120.400 0.009 0.000 2.755 67 K HA 0.384 4.704 4.320 0.001 0.000 0.309 67 K C -0.927 175.676 176.600 0.005 0.000 0.972 67 K CA -0.295 55.995 56.287 0.005 0.000 1.092 67 K CB 0.684 33.185 32.500 0.002 0.000 3.486 67 K HN 0.356 nan 8.250 nan 0.000 1.168 68 D N 2.386 122.786 120.400 0.001 0.000 3.038 68 D HA -0.093 4.548 4.640 0.001 0.000 0.229 68 D C -2.040 174.258 176.300 -0.004 0.000 1.182 68 D CA 0.295 54.295 54.000 -0.000 0.000 0.852 68 D CB -0.384 40.419 40.800 0.006 0.000 0.932 68 D HN 0.248 nan 8.370 nan 0.000 0.406 69 P HA -0.051 nan 4.420 nan 0.000 0.229 69 P C 1.401 178.684 177.300 -0.028 0.000 1.160 69 P CA 0.513 63.595 63.100 -0.030 0.000 0.777 69 P CB 0.499 32.174 31.700 -0.042 0.000 0.814 70 I N -0.991 119.569 120.570 -0.018 0.000 4.433 70 I HA 0.137 4.307 4.170 0.001 0.000 0.322 70 I C 0.852 176.965 176.117 -0.006 0.000 1.284 70 I CA 0.666 61.957 61.300 -0.015 0.000 1.269 70 I CB 0.081 38.071 38.000 -0.018 0.000 1.219 70 I HN -0.353 nan 8.210 nan 0.000 0.436 71 D N 0.641 121.039 120.400 -0.003 0.000 2.317 71 D HA 0.016 4.656 4.640 0.001 0.000 0.211 71 D C 2.067 178.371 176.300 0.007 0.000 0.966 71 D CA 0.804 54.804 54.000 0.001 0.000 0.876 71 D CB 0.010 40.811 40.800 0.001 0.000 0.927 71 D HN 0.299 nan 8.370 nan 0.000 0.519 72 L N 0.397 121.627 121.223 0.011 0.000 2.353 72 L HA -0.084 4.257 4.340 0.001 0.000 0.220 72 L C 1.861 178.744 176.870 0.021 0.000 1.133 72 L CA 0.505 55.357 54.840 0.020 0.000 0.798 72 L CB -0.258 41.819 42.059 0.030 0.000 0.922 72 L HN 0.160 nan 8.230 nan 0.000 0.445 73 I N -0.420 120.160 120.570 0.017 0.000 2.252 73 I HA -0.250 3.920 4.170 0.001 0.000 0.245 73 I C 1.852 177.977 176.117 0.013 0.000 1.102 73 I CA 1.222 62.532 61.300 0.017 0.000 1.385 73 I CB -0.212 37.795 38.000 0.012 0.000 1.064 73 I HN 0.201 nan 8.210 nan 0.000 0.414 74 D N 0.186 120.591 120.400 0.008 0.000 2.305 74 D HA -0.075 4.566 4.640 0.001 0.000 0.206 74 D C 1.403 177.711 176.300 0.012 0.000 0.974 74 D CA 0.830 54.833 54.000 0.006 0.000 0.871 74 D CB 0.053 40.852 40.800 -0.001 0.000 0.947 74 D HN 0.308 nan 8.370 nan 0.000 0.516 75 D N -0.322 120.087 120.400 0.014 0.000 2.323 75 D HA 0.123 4.763 4.640 0.001 0.000 0.218 75 D C 1.631 177.942 176.300 0.018 0.000 0.973 75 D CA 0.585 54.596 54.000 0.017 0.000 0.890 75 D CB 0.235 41.044 40.800 0.016 0.000 1.011 75 D HN 0.097 nan 8.370 nan 0.000 0.499 76 A N -0.334 122.497 122.820 0.017 0.000 2.127 76 A HA 0.264 4.585 4.320 0.001 0.000 0.204 76 A C 1.799 179.390 177.584 0.013 0.000 1.243 76 A CA 0.019 52.063 52.037 0.012 0.000 0.887 76 A CB 0.047 19.055 19.000 0.014 0.000 0.933 76 A HN 0.098 nan 8.150 nan 0.000 0.479 77 L N -1.203 120.033 121.223 0.021 0.000 2.470 77 L HA 0.168 4.508 4.340 0.001 0.000 0.219 77 L C 2.236 179.124 176.870 0.031 0.000 1.071 77 L CA 0.249 55.104 54.840 0.025 0.000 0.850 77 L CB -0.178 41.898 42.059 0.029 0.000 1.040 77 L HN 0.223 nan 8.230 nan 0.000 0.475 78 M N -0.585 119.033 119.600 0.029 0.000 2.435 78 M HA 0.006 4.486 4.480 0.001 0.000 0.265 78 M C 2.219 178.544 176.300 0.043 0.000 1.104 78 M CA 0.999 56.320 55.300 0.034 0.000 1.140 78 M CB -0.110 32.505 32.600 0.024 0.000 1.372 78 M HN 0.034 nan 8.290 nan 0.000 0.456 79 V N -0.060 119.878 119.914 0.038 0.000 2.323 79 V HA -0.103 4.017 4.120 0.001 0.000 0.244 79 V C 2.534 178.663 176.094 0.059 0.000 1.041 79 V CA 2.045 64.373 62.300 0.046 0.000 1.025 79 V CB -1.416 30.430 31.823 0.037 0.000 0.656 79 V HN 0.510 nan 8.190 nan 0.000 0.451 80 G N -0.829 107.999 108.800 0.046 0.000 2.432 80 G HA2 -0.311 3.649 3.960 0.001 0.000 0.219 80 G HA3 -0.311 3.649 3.960 0.001 0.000 0.219 80 G C 1.542 176.505 174.900 0.104 0.000 1.135 80 G CA 1.201 46.337 45.100 0.061 0.000 0.767 80 G HN 0.397 nan 8.290 nan 0.000 0.550 81 M N 1.365 121.015 119.600 0.083 0.000 2.349 81 M HA 0.224 4.704 4.480 0.001 0.000 0.266 81 M C 2.438 178.799 176.300 0.101 0.000 1.076 81 M CA 1.231 56.585 55.300 0.089 0.000 1.126 81 M CB -0.456 32.182 32.600 0.064 0.000 1.392 81 M HN 0.117 nan 8.290 nan 0.000 0.440 82 G N -1.217 107.637 108.800 0.091 0.000 2.443 82 G HA2 -0.073 3.888 3.960 0.001 0.000 0.219 82 G HA3 -0.073 3.888 3.960 0.001 0.000 0.219 82 G C 1.361 176.321 174.900 0.100 0.000 1.131 82 G CA 0.957 46.111 45.100 0.090 0.000 0.775 82 G HN 0.387 nan 8.290 nan 0.000 0.547 83 V N 0.695 120.677 119.914 0.113 0.000 2.307 83 V HA -0.162 3.958 4.120 0.001 0.000 0.245 83 V C 2.973 179.165 176.094 0.164 0.000 1.045 83 V CA 1.448 63.810 62.300 0.103 0.000 1.024 83 V CB -0.489 31.396 31.823 0.102 0.000 0.651 83 V HN 0.244 nan 8.190 nan 0.000 0.449 84 V N 0.213 120.271 119.914 0.241 0.000 2.295 84 V HA -0.252 3.868 4.120 0.001 0.000 0.246 84 V C 2.211 178.436 176.094 0.219 0.000 1.049 84 V CA 2.298 64.771 62.300 0.289 0.000 1.024 84 V CB -0.582 31.376 31.823 0.224 0.000 0.648 84 V HN 0.446 nan 8.190 nan 0.000 0.447 85 I N 0.023 120.690 120.570 0.161 0.000 2.315 85 I HA -0.210 3.960 4.170 0.001 0.000 0.248 85 I C 2.664 178.897 176.117 0.194 0.000 1.117 85 I CA 1.610 63.008 61.300 0.162 0.000 1.404 85 I CB -0.417 37.650 38.000 0.112 0.000 1.071 85 I HN 0.234 nan 8.210 nan 0.000 0.419 86 R N 1.738 122.326 120.500 0.147 0.000 2.066 86 R HA -0.091 4.250 4.340 0.001 0.000 0.232 86 R C 2.068 178.437 176.300 0.115 0.000 1.131 86 R CA 1.678 57.845 56.100 0.111 0.000 0.955 86 R CB -0.607 29.737 30.300 0.074 0.000 0.851 86 R HN 0.280 nan 8.270 nan 0.000 0.432 87 L N -0.293 121.017 121.223 0.145 0.000 2.291 87 L HA -0.088 4.252 4.340 0.001 0.000 0.214 87 L C 2.023 179.007 176.870 0.189 0.000 1.120 87 L CA 0.848 55.779 54.840 0.151 0.000 0.799 87 L CB -0.435 41.742 42.059 0.197 0.000 0.925 87 L HN 0.273 nan 8.230 nan 0.000 0.446 88 Y N 1.018 121.378 120.300 0.100 0.000 2.263 88 Y HA -0.226 4.325 4.550 0.001 0.000 0.292 88 Y C 1.967 177.896 175.900 0.047 0.000 1.130 88 Y CA 1.630 59.778 58.100 0.080 0.000 1.179 88 Y CB -0.046 38.455 38.460 0.067 0.000 0.998 88 Y HN 0.185 nan 8.280 nan 0.000 0.532 89 D N -0.146 120.271 120.400 0.029 0.000 2.183 89 D HA -0.118 4.523 4.640 0.001 0.000 0.203 89 D C 1.825 178.072 176.300 -0.089 0.000 0.969 89 D CA 1.518 55.482 54.000 -0.061 0.000 0.842 89 D CB -0.036 40.788 40.800 0.041 0.000 0.957 89 D HN 0.495 nan 8.370 nan 0.000 0.484 90 E N -0.676 119.502 120.200 -0.036 0.000 2.208 90 E HA 0.098 4.448 4.350 0.001 0.000 0.193 90 E C 1.272 177.845 176.600 -0.045 0.000 0.988 90 E CA 0.737 57.121 56.400 -0.027 0.000 0.828 90 E CB 0.172 29.875 29.700 0.005 0.000 0.763 90 E HN 0.278 nan 8.360 nan 0.000 0.478 91 G N 0.693 109.453 108.800 -0.067 0.000 2.134 91 G HA2 -0.275 3.686 3.960 0.001 0.000 0.209 91 G HA3 -0.275 3.686 3.960 0.001 0.000 0.209 91 G C 0.965 175.915 174.900 0.084 0.000 0.993 91 G CA 0.371 45.434 45.100 -0.063 0.000 0.669 91 G HN 0.353 nan 8.290 nan 0.000 0.519 92 V N -1.064 118.912 119.914 0.104 0.000 2.788 92 V HA 0.558 4.679 4.120 0.001 0.000 0.251 92 V C 1.279 177.497 176.094 0.207 0.000 1.068 92 V CA 1.499 63.883 62.300 0.139 0.000 1.090 92 V CB -0.350 31.531 31.823 0.097 0.000 0.710 92 V HN 1.123 nan 8.190 nan 0.000 0.467 93 I N -4.045 116.684 120.570 0.265 0.000 2.797 93 I HA 0.713 4.884 4.170 0.001 0.000 0.307 93 I C -0.628 175.806 176.117 0.529 0.000 1.033 93 I CA -1.022 60.476 61.300 0.331 0.000 1.071 93 I CB 1.730 39.891 38.000 0.269 0.000 1.255 93 I HN -0.092 nan 8.210 nan 0.000 0.445 94 F N 2.553 122.591 119.950 0.147 0.000 2.450 94 F HA 0.429 4.956 4.527 0.001 0.000 0.328 94 F C 1.183 177.135 175.800 0.254 0.000 1.068 94 F CA -1.129 56.983 58.000 0.188 0.000 1.007 94 F CB 1.194 40.251 39.000 0.094 0.000 1.251 94 F HN 0.532 nan 8.300 nan 0.000 0.492 95 L N 2.682 124.173 121.223 0.448 0.000 2.011 95 L HA -0.238 4.102 4.340 0.001 0.000 0.225 95 L C -0.790 176.123 176.870 0.072 0.000 1.084 95 L CA 2.572 57.507 54.840 0.158 0.000 0.791 95 L CB -1.285 40.844 42.059 0.118 0.000 0.898 95 L HN 0.405 nan 8.230 nan 0.000 0.440 96 P HA -0.112 nan 4.420 nan 0.000 0.221 96 P C 0.972 178.279 177.300 0.011 0.000 1.145 96 P CA 1.231 64.362 63.100 0.052 0.000 0.795 96 P CB -0.149 31.592 31.700 0.069 0.000 0.775 97 N N -0.798 117.920 118.700 0.030 0.000 2.171 97 N HA -0.071 4.669 4.740 0.001 0.000 0.184 97 N C 1.746 177.213 175.510 -0.072 0.000 1.021 97 N CA 1.041 54.061 53.050 -0.050 0.000 0.854 97 N CB -0.933 37.525 38.487 -0.049 0.000 0.994 97 N HN 0.034 nan 8.380 nan 0.000 0.426 98 V N 2.378 122.266 119.914 -0.043 0.000 2.255 98 V HA -0.251 3.869 4.120 0.001 0.000 0.247 98 V C 2.586 178.627 176.094 -0.088 0.000 1.051 98 V CA 1.418 63.660 62.300 -0.096 0.000 1.018 98 V CB -0.474 31.189 31.823 -0.267 0.000 0.641 98 V HN 0.222 nan 8.190 nan 0.000 0.445 99 M N -1.189 118.362 119.600 -0.081 0.000 2.073 99 M HA -0.250 4.231 4.480 0.001 0.000 0.258 99 M C 2.264 178.537 176.300 -0.045 0.000 1.070 99 M CA 2.071 57.337 55.300 -0.057 0.000 1.103 99 M CB -1.086 31.490 32.600 -0.039 0.000 1.321 99 M HN 0.313 nan 8.290 nan 0.000 0.405 100 M N -0.609 118.962 119.600 -0.049 0.000 2.108 100 M HA -0.195 4.285 4.480 0.001 0.000 0.261 100 M C 2.246 178.513 176.300 -0.053 0.000 1.066 100 M CA 1.575 56.844 55.300 -0.052 0.000 1.107 100 M CB -0.193 32.366 32.600 -0.068 0.000 1.356 100 M HN 0.206 nan 8.290 nan 0.000 0.406 101 S N 0.137 115.798 115.700 -0.064 0.000 2.382 101 S HA -0.078 4.392 4.470 0.001 0.000 0.228 101 S C 1.962 176.552 174.600 -0.017 0.000 1.027 101 S CA 1.225 59.400 58.200 -0.041 0.000 0.991 101 S CB -0.337 62.844 63.200 -0.032 0.000 0.823 101 S HN 0.588 nan 8.310 nan 0.000 0.469 102 A N 1.591 124.397 122.820 -0.024 0.000 1.969 102 A HA -0.126 4.194 4.320 0.001 0.000 0.218 102 A C 1.718 179.297 177.584 -0.009 0.000 1.169 102 A CA 1.675 53.703 52.037 -0.014 0.000 0.635 102 A CB -0.582 18.402 19.000 -0.026 0.000 0.810 102 A HN 0.361 nan 8.150 nan 0.000 0.445 103 D N -0.076 120.315 120.400 -0.015 0.000 2.144 103 D HA 0.041 4.682 4.640 0.001 0.000 0.200 103 D C 2.078 178.373 176.300 -0.008 0.000 0.978 103 D CA 1.412 55.405 54.000 -0.011 0.000 0.833 103 D CB -0.181 40.609 40.800 -0.016 0.000 0.961 103 D HN 0.429 nan 8.370 nan 0.000 0.470 104 A N 0.075 122.888 122.820 -0.012 0.000 2.067 104 A HA 0.008 4.329 4.320 0.001 0.000 0.217 104 A C 1.977 179.562 177.584 0.001 0.000 1.156 104 A CA 0.521 52.552 52.037 -0.010 0.000 0.683 104 A CB -0.402 18.588 19.000 -0.016 0.000 0.808 104 A HN 0.164 nan 8.150 nan 0.000 0.455 105 M N -0.691 118.914 119.600 0.007 0.000 2.200 105 M HA 0.016 4.497 4.480 0.001 0.000 0.265 105 M C 1.794 178.107 176.300 0.021 0.000 1.066 105 M CA 1.311 56.621 55.300 0.018 0.000 1.127 105 M CB -0.239 32.374 32.600 0.021 0.000 1.379 105 M HN 0.434 nan 8.290 nan 0.000 0.420 106 L N -0.092 121.141 121.223 0.017 0.000 2.056 106 L HA -0.190 4.150 4.340 0.001 0.000 0.207 106 L C 2.161 179.046 176.870 0.026 0.000 1.078 106 L CA 1.340 56.193 54.840 0.020 0.000 0.749 106 L CB -0.401 41.666 42.059 0.015 0.000 0.901 106 L HN 0.350 nan 8.230 nan 0.000 0.433 107 E N -0.607 119.604 120.200 0.019 0.000 2.427 107 E HA -0.102 4.248 4.350 0.001 0.000 0.196 107 E C 1.885 178.507 176.600 0.037 0.000 1.028 107 E CA 0.640 57.053 56.400 0.022 0.000 0.864 107 E CB 0.145 29.845 29.700 -0.000 0.000 0.813 107 E HN 0.459 nan 8.360 nan 0.000 0.514 108 G N -0.001 108.823 108.800 0.040 0.000 2.796 108 G HA2 -0.019 3.942 3.960 0.001 0.000 0.210 108 G HA3 -0.019 3.942 3.960 0.001 0.000 0.210 108 G C 1.381 176.337 174.900 0.094 0.000 1.146 108 G CA -0.179 44.959 45.100 0.063 0.000 0.779 108 G HN 0.145 nan 8.290 nan 0.000 0.535 109 I N 1.111 121.722 120.570 0.067 0.000 2.277 109 I HA -0.057 4.114 4.170 0.001 0.000 0.243 109 I C 2.748 178.902 176.117 0.062 0.000 1.094 109 I CA 1.382 62.716 61.300 0.056 0.000 1.393 109 I CB 0.053 38.075 38.000 0.036 0.000 1.078 109 I HN 0.381 nan 8.210 nan 0.000 0.417 110 E N -0.069 120.174 120.200 0.071 0.000 2.511 110 E HA -0.236 4.115 4.350 0.001 0.000 0.196 110 E C 1.890 178.550 176.600 0.101 0.000 1.066 110 E CA 0.538 56.977 56.400 0.064 0.000 0.871 110 E CB -0.279 29.452 29.700 0.051 0.000 0.863 110 E HN 0.552 nan 8.360 nan 0.000 0.520 111 Y N 0.524 120.824 120.300 0.000 0.000 2.420 111 Y HA 0.034 4.584 4.550 0.001 0.000 0.292 111 Y C 1.656 177.556 175.900 -0.000 0.000 1.119 111 Y CA 0.411 58.511 58.100 -0.000 0.000 1.229 111 Y CB 0.007 38.467 38.460 -0.000 0.000 1.026 111 Y HN 0.188 nan 8.280 nan 0.000 0.554 112 C N 0.349 119.636 119.300 -0.022 0.000 2.481 112 C HA -0.001 4.460 4.460 0.001 0.000 0.275 112 C C 2.448 177.387 174.990 -0.084 0.000 1.419 112 C CA 0.371 59.337 59.018 -0.087 0.000 1.773 112 C CB -0.867 26.867 27.740 -0.010 0.000 1.862 112 C HN 0.437 nan 8.230 nan 0.000 0.530 113 K N 1.175 121.544 120.400 -0.051 0.000 2.148 113 K HA -0.112 4.209 4.320 0.001 0.000 0.204 113 K C 1.678 178.239 176.600 -0.065 0.000 1.050 113 K CA 1.157 57.420 56.287 -0.041 0.000 0.942 113 K CB -0.075 32.418 32.500 -0.012 0.000 0.724 113 K HN 0.627 nan 8.250 nan 0.000 0.446 114 E N 0.095 120.232 120.200 -0.106 0.000 2.371 114 E HA -0.026 4.324 4.350 0.001 0.000 0.194 114 E C 0.700 177.213 176.600 -0.146 0.000 1.012 114 E CA 0.446 56.776 56.400 -0.116 0.000 0.860 114 E CB 0.246 29.869 29.700 -0.127 0.000 0.811 114 E HN 0.212 nan 8.360 nan 0.000 0.502 115 N N -0.615 117.976 118.700 -0.182 0.000 2.170 115 N HA 0.011 4.752 4.740 0.001 0.000 0.222 115 N C 1.069 176.517 175.510 -0.105 0.000 1.218 115 N CA 0.348 53.300 53.050 -0.165 0.000 0.889 115 N CB 0.997 39.333 38.487 -0.252 0.000 1.083 115 N HN 0.059 nan 8.380 nan 0.000 0.520 116 S N -0.317 115.333 115.700 -0.082 0.000 2.398 116 S HA 0.156 4.627 4.470 0.001 0.000 0.220 116 S C 1.658 176.233 174.600 -0.042 0.000 1.046 116 S CA 0.923 59.091 58.200 -0.054 0.000 0.953 116 S CB -0.500 62.675 63.200 -0.043 0.000 0.856 116 S HN 0.218 nan 8.310 nan 0.000 0.506 117 G N 1.331 110.107 108.800 -0.039 0.000 2.269 117 G HA2 -0.114 3.847 3.960 0.001 0.000 0.277 117 G HA3 -0.114 3.847 3.960 0.001 0.000 0.277 117 G C 0.570 175.455 174.900 -0.024 0.000 1.008 117 G CA 0.394 45.476 45.100 -0.030 0.000 0.774 117 G HN 1.551 nan 8.290 nan 0.000 0.511 118 A N -1.558 121.248 122.820 -0.023 0.000 2.653 118 A HA 0.621 4.941 4.320 0.001 0.000 0.248 118 A C 0.932 178.506 177.584 -0.017 0.000 1.211 118 A CA 1.360 53.386 52.037 -0.019 0.000 0.991 118 A CB 0.449 19.438 19.000 -0.019 0.000 1.252 118 A HN 1.732 nan 8.150 nan 0.000 0.593 119 T N 1.677 116.220 114.554 -0.018 0.000 0.593 119 T HA -0.074 4.277 4.350 0.001 0.000 0.768 119 T C -2.790 171.901 174.700 -0.015 0.000 0.991 119 T CA 0.287 62.378 62.100 -0.015 0.000 4.047 119 T CB -0.996 67.864 68.868 -0.013 0.000 2.286 119 T HN 0.367 nan 8.240 nan 0.000 0.395 120 P HA 0.314 nan 4.420 nan 0.000 0.271 120 P C -0.103 177.187 177.300 -0.017 0.000 1.216 120 P CA -0.343 62.749 63.100 -0.014 0.000 0.771 120 P CB 0.611 32.306 31.700 -0.009 0.000 0.864 121 K N 2.127 122.514 120.400 -0.021 0.000 2.201 121 K HA 0.400 4.721 4.320 0.001 0.000 0.278 121 K C -0.265 176.310 176.600 -0.042 0.000 1.027 121 K CA -0.313 55.957 56.287 -0.029 0.000 0.909 121 K CB 0.564 33.046 32.500 -0.030 0.000 1.062 121 K HN 0.558 nan 8.250 nan 0.000 0.465 122 T N 0.496 115.019 114.554 -0.052 0.000 2.942 122 T HA 0.360 4.710 4.350 0.001 0.000 0.289 122 T C 0.209 174.832 174.700 -0.129 0.000 1.044 122 T CA -1.047 61.003 62.100 -0.083 0.000 1.023 122 T CB 1.430 70.264 68.868 -0.056 0.000 1.123 122 T HN 0.485 nan 8.240 nan 0.000 0.512 123 K N 0.914 121.167 120.400 -0.245 0.000 2.708 123 K HA 0.459 4.780 4.320 0.001 0.000 0.219 123 K C 0.579 177.008 176.600 -0.285 0.000 1.068 123 K CA -0.176 55.919 56.287 -0.321 0.000 1.212 123 K CB -0.304 31.893 32.500 -0.505 0.000 0.978 123 K HN 1.056 nan 8.250 nan 0.000 0.475 124 G N 0.836 109.561 108.800 -0.125 0.000 2.906 124 G HA2 -0.171 3.790 3.960 0.001 0.000 0.686 124 G HA3 -0.171 3.790 3.960 0.001 0.000 0.686 124 G C -0.399 174.544 174.900 0.072 0.000 1.170 124 G CA -1.159 43.938 45.100 -0.005 0.000 0.775 124 G HN 0.069 nan 8.290 nan 0.000 0.630 125 T N 0.414 115.006 114.554 0.064 0.000 2.882 125 T HA 0.650 5.000 4.350 0.001 0.000 0.287 125 T C 0.421 175.178 174.700 0.095 0.000 1.014 125 T CA -0.216 61.929 62.100 0.075 0.000 1.049 125 T CB 1.788 70.677 68.868 0.036 0.000 1.001 125 T HN 1.244 nan 8.240 nan 0.000 0.525 126 V N 1.805 121.769 119.914 0.083 0.000 2.686 126 V HA 0.372 4.492 4.120 0.001 0.000 0.306 126 V C -0.344 175.770 176.094 0.034 0.000 1.065 126 V CA -0.967 61.365 62.300 0.054 0.000 0.894 126 V CB 2.016 33.863 31.823 0.041 0.000 1.004 126 V HN 0.705 nan 8.190 nan 0.000 0.424 127 V N 3.161 123.085 119.914 0.017 0.000 2.406 127 V HA 0.365 4.486 4.120 0.001 0.000 0.272 127 V C -0.016 176.109 176.094 0.051 0.000 1.043 127 V CA -0.165 62.142 62.300 0.012 0.000 0.915 127 V CB 1.220 33.022 31.823 -0.036 0.000 0.988 127 V HN 1.021 nan 8.190 nan 0.000 0.466 128 C N 6.085 125.431 119.300 0.077 0.000 2.417 128 C HA 0.824 5.284 4.460 0.001 0.000 0.324 128 C C -0.335 174.774 174.990 0.199 0.000 1.240 128 C CA -0.421 58.674 59.018 0.128 0.000 1.632 128 C CB 0.723 28.509 27.740 0.077 0.000 2.241 128 C HN 1.057 nan 8.230 nan 0.000 0.499 129 H N 0.162 119.273 119.070 0.067 0.000 3.046 129 H HA 0.673 5.230 4.556 0.001 0.000 0.361 129 H C -2.015 173.387 175.328 0.123 0.000 1.235 129 H CA -0.658 55.438 56.048 0.079 0.000 1.146 129 H CB 0.750 30.551 29.762 0.066 0.000 1.859 129 H HN 0.340 nan 8.280 nan 0.000 0.548 130 V N 1.950 121.787 119.914 -0.129 0.000 2.481 130 V HA 0.529 4.650 4.120 0.001 0.000 0.286 130 V C 1.221 177.202 176.094 -0.189 0.000 1.042 130 V CA -0.192 62.010 62.300 -0.164 0.000 0.928 130 V CB 0.909 32.724 31.823 -0.013 0.000 0.986 130 V HN 1.039 nan 8.190 nan 0.000 0.462 131 A N 3.932 126.684 122.820 -0.113 0.000 2.536 131 A HA 0.235 4.555 4.320 0.001 0.000 0.234 131 A C 0.542 178.194 177.584 0.114 0.000 1.076 131 A CA -0.079 52.018 52.037 0.099 0.000 0.769 131 A CB -0.030 19.048 19.000 0.129 0.000 1.020 131 A HN 1.027 nan 8.150 nan 0.000 0.508 132 E N 0.294 120.591 120.200 0.163 0.000 2.373 132 E HA 0.455 4.806 4.350 0.001 0.000 0.263 132 E C 0.857 177.508 176.600 0.085 0.000 1.073 132 E CA -0.208 56.263 56.400 0.119 0.000 0.894 132 E CB 0.488 30.262 29.700 0.124 0.000 1.008 132 E HN 1.811 nan 8.360 nan 0.000 0.420 133 G N 1.956 110.794 108.800 0.063 0.000 2.205 133 G HA2 -0.247 3.713 3.960 0.001 0.000 0.261 133 G HA3 -0.247 3.713 3.960 0.001 0.000 0.261 133 G C -0.183 174.740 174.900 0.037 0.000 0.980 133 G CA 0.338 45.466 45.100 0.047 0.000 0.632 133 G HN 0.711 nan 8.290 nan 0.000 0.533 134 D N -0.429 119.996 120.400 0.042 0.000 2.256 134 D HA 0.620 5.261 4.640 0.001 0.000 0.246 134 D C 0.494 176.799 176.300 0.008 0.000 1.042 134 D CA -0.357 53.674 54.000 0.051 0.000 0.841 134 D CB 1.999 42.844 40.800 0.076 0.000 1.223 134 D HN 0.037 nan 8.370 nan 0.000 0.470 135 V N 3.139 123.004 119.914 -0.082 0.000 3.276 135 V HA 0.047 4.168 4.120 0.001 0.000 0.319 135 V C -0.164 175.807 176.094 -0.205 0.000 1.427 135 V CA -0.092 62.122 62.300 -0.145 0.000 1.102 135 V CB -0.553 31.176 31.823 -0.156 0.000 1.020 135 V HN 0.476 nan 8.190 nan 0.000 0.456 136 H N 1.111 120.170 119.070 -0.018 0.000 3.045 136 H HA 0.134 4.691 4.556 0.001 0.000 0.254 136 H C 1.162 176.480 175.328 -0.016 0.000 1.747 136 H CA -0.154 55.882 56.048 -0.020 0.000 1.444 136 H CB 0.008 29.751 29.762 -0.031 0.000 1.778 136 H HN 0.222 nan 8.280 nan 0.000 0.544 137 D N 2.056 122.481 120.400 0.042 0.000 2.106 137 D HA -0.209 4.431 4.640 0.001 0.000 0.191 137 D C 2.047 178.371 176.300 0.039 0.000 0.997 137 D CA 1.267 55.285 54.000 0.030 0.000 0.834 137 D CB 0.151 40.957 40.800 0.009 0.000 0.956 137 D HN 0.548 nan 8.370 nan 0.000 0.448 138 I N 0.994 121.593 120.570 0.048 0.000 2.151 138 I HA -0.249 3.922 4.170 0.001 0.000 0.243 138 I C 2.576 178.707 176.117 0.023 0.000 1.080 138 I CA 1.515 62.834 61.300 0.033 0.000 1.339 138 I CB -0.506 37.517 38.000 0.039 0.000 1.039 138 I HN 0.039 nan 8.210 nan 0.000 0.409 139 G N 0.743 109.558 108.800 0.026 0.000 2.459 139 G HA2 -0.332 3.629 3.960 0.001 0.000 0.217 139 G HA3 -0.332 3.629 3.960 0.001 0.000 0.217 139 G C 1.674 176.578 174.900 0.007 0.000 1.183 139 G CA 1.089 46.194 45.100 0.009 0.000 0.776 139 G HN 0.330 nan 8.290 nan 0.000 0.552 140 K N 0.458 120.867 120.400 0.015 0.000 2.001 140 K HA -0.204 4.117 4.320 0.001 0.000 0.214 140 K C 2.328 178.933 176.600 0.008 0.000 1.050 140 K CA 1.678 57.974 56.287 0.015 0.000 0.934 140 K CB -0.389 32.124 32.500 0.022 0.000 0.718 140 K HN 0.167 nan 8.250 nan 0.000 0.443 141 N N 1.110 119.816 118.700 0.009 0.000 2.137 141 N HA -0.186 4.555 4.740 0.001 0.000 0.190 141 N C 1.928 177.431 175.510 -0.012 0.000 1.017 141 N CA 1.564 54.615 53.050 0.002 0.000 0.859 141 N CB -0.303 38.186 38.487 0.003 0.000 1.002 141 N HN 0.367 nan 8.380 nan 0.000 0.428 142 I N -0.014 120.547 120.570 -0.016 0.000 2.286 142 I HA -0.166 4.004 4.170 0.001 0.000 0.245 142 I C 2.103 178.194 176.117 -0.043 0.000 1.104 142 I CA 0.548 61.827 61.300 -0.035 0.000 1.397 142 I CB -0.252 37.732 38.000 -0.026 0.000 1.072 142 I HN -0.103 nan 8.210 nan 0.000 0.417 143 V N 0.750 120.647 119.914 -0.028 0.000 2.261 143 V HA -0.304 3.816 4.120 0.001 0.000 0.246 143 V C 2.555 178.631 176.094 -0.030 0.000 1.047 143 V CA 2.578 64.859 62.300 -0.032 0.000 1.015 143 V CB -0.964 30.845 31.823 -0.024 0.000 0.642 143 V HN 0.460 nan 8.190 nan 0.000 0.446 144 T N 0.569 115.115 114.554 -0.013 0.000 2.597 144 T HA -0.301 4.050 4.350 0.001 0.000 0.267 144 T C 1.981 176.677 174.700 -0.007 0.000 1.053 144 T CA 2.183 64.281 62.100 -0.002 0.000 1.165 144 T CB -0.556 68.316 68.868 0.007 0.000 0.863 144 T HN 0.599 nan 8.240 nan 0.000 0.427 145 A N 1.023 123.832 122.820 -0.019 0.000 1.930 145 A HA 0.074 4.394 4.320 0.001 0.000 0.217 145 A C 2.293 179.856 177.584 -0.034 0.000 1.175 145 A CA 0.833 52.855 52.037 -0.025 0.000 0.627 145 A CB -0.656 18.320 19.000 -0.040 0.000 0.815 145 A HN 0.369 nan 8.150 nan 0.000 0.443 146 L N -0.922 120.268 121.223 -0.056 0.000 2.083 146 L HA -0.152 4.188 4.340 0.001 0.000 0.209 146 L C 2.387 179.243 176.870 -0.023 0.000 1.083 146 L CA 1.561 56.365 54.840 -0.060 0.000 0.752 146 L CB -1.057 40.959 42.059 -0.073 0.000 0.899 146 L HN 0.327 nan 8.230 nan 0.000 0.433 147 L N -0.902 120.306 121.223 -0.026 0.000 2.131 147 L HA -0.082 4.259 4.340 0.001 0.000 0.206 147 L C 2.646 179.577 176.870 0.101 0.000 1.087 147 L CA 1.301 56.136 54.840 -0.009 0.000 0.767 147 L CB -0.630 41.395 42.059 -0.058 0.000 0.917 147 L HN 0.112 nan 8.230 nan 0.000 0.441 148 R N -0.891 119.647 120.500 0.064 0.000 2.152 148 R HA -0.085 4.255 4.340 0.001 0.000 0.232 148 R C 2.043 178.384 176.300 0.068 0.000 1.117 148 R CA 1.146 57.287 56.100 0.069 0.000 0.981 148 R CB -0.268 30.055 30.300 0.038 0.000 0.870 148 R HN 0.371 nan 8.270 nan 0.000 0.451 149 A N 0.072 122.925 122.820 0.055 0.000 2.095 149 A HA 0.010 4.331 4.320 0.001 0.000 0.212 149 A C 1.632 179.268 177.584 0.086 0.000 1.162 149 A CA 0.381 52.449 52.037 0.052 0.000 0.753 149 A CB -0.064 18.948 19.000 0.019 0.000 0.840 149 A HN 0.184 nan 8.150 nan 0.000 0.468 150 N N -0.550 118.230 118.700 0.133 0.000 2.467 150 N HA 0.024 4.765 4.740 0.001 0.000 0.184 150 N C 1.125 176.786 175.510 0.252 0.000 1.106 150 N CA 1.144 54.317 53.050 0.204 0.000 0.892 150 N CB 0.326 38.945 38.487 0.221 0.000 0.969 150 N HN 0.572 nan 8.380 nan 0.000 0.454 151 G N -0.499 108.413 108.800 0.187 0.000 2.229 151 G HA2 -0.196 3.765 3.960 0.001 0.000 0.189 151 G HA3 -0.196 3.765 3.960 0.001 0.000 0.189 151 G C -0.551 174.318 174.900 -0.052 0.000 1.000 151 G CA -0.467 44.647 45.100 0.024 0.000 0.663 151 G HN 0.249 nan 8.290 nan 0.000 0.493 152 Y N 1.566 121.872 120.300 0.010 0.000 2.308 152 Y HA 0.481 5.032 4.550 0.001 0.000 0.329 152 Y C 0.801 176.705 175.900 0.006 0.000 1.111 152 Y CA -0.902 57.203 58.100 0.007 0.000 1.179 152 Y CB 0.784 39.248 38.460 0.007 0.000 1.201 152 Y HN 0.165 nan 8.280 nan 0.000 0.483 153 N N 1.886 120.658 118.700 0.121 0.000 2.520 153 N HA 0.327 5.067 4.740 0.001 0.000 0.273 153 N C -1.660 173.904 175.510 0.091 0.000 1.155 153 N CA -0.064 53.033 53.050 0.077 0.000 0.967 153 N CB 0.690 39.200 38.487 0.038 0.000 1.092 153 N HN 0.368 nan 8.380 nan 0.000 0.457 154 V N 3.980 123.933 119.914 0.064 0.000 2.443 154 V HA 0.217 4.337 4.120 0.001 0.000 0.293 154 V C -0.138 175.979 176.094 0.037 0.000 1.021 154 V CA -0.865 61.468 62.300 0.054 0.000 0.848 154 V CB 1.488 33.340 31.823 0.049 0.000 0.998 154 V HN 0.426 nan 8.190 nan 0.000 0.424 155 V N 4.603 124.537 119.914 0.033 0.000 2.383 155 V HA 0.456 4.577 4.120 0.001 0.000 0.275 155 V C -0.359 175.754 176.094 0.032 0.000 1.036 155 V CA -0.031 62.285 62.300 0.026 0.000 0.889 155 V CB 1.505 33.337 31.823 0.015 0.000 0.985 155 V HN 0.930 nan 8.190 nan 0.000 0.459 156 D N 5.061 125.481 120.400 0.032 0.000 2.175 156 D HA 0.280 4.921 4.640 0.001 0.000 0.248 156 D C 0.158 176.484 176.300 0.044 0.000 1.047 156 D CA -0.399 53.626 54.000 0.042 0.000 0.883 156 D CB 2.021 42.841 40.800 0.034 0.000 1.180 156 D HN 0.412 nan 8.370 nan 0.000 0.438 157 L N 2.633 123.895 121.223 0.065 0.000 2.857 157 L HA 0.246 4.587 4.340 0.001 0.000 0.249 157 L C 1.417 178.327 176.870 0.066 0.000 1.172 157 L CA 0.326 55.205 54.840 0.066 0.000 0.980 157 L CB -0.672 41.441 42.059 0.090 0.000 1.299 157 L HN 0.783 nan 8.230 nan 0.000 0.535 158 G N 1.220 110.054 108.800 0.055 0.000 2.527 158 G HA2 -0.377 3.583 3.960 0.001 0.000 0.268 158 G HA3 -0.377 3.583 3.960 0.001 0.000 0.268 158 G C 0.786 175.717 174.900 0.051 0.000 1.175 158 G CA 0.487 45.614 45.100 0.044 0.000 0.962 158 G HN 0.287 nan 8.290 nan 0.000 0.560 159 R N -0.787 119.739 120.500 0.043 0.000 1.966 159 R HA 0.303 4.643 4.340 0.001 0.000 0.191 159 R C 0.846 177.179 176.300 0.055 0.000 1.542 159 R CA 0.365 56.487 56.100 0.037 0.000 1.210 159 R CB -0.284 30.024 30.300 0.013 0.000 1.039 159 R HN 0.400 nan 8.270 nan 0.000 0.476 160 D N 1.873 122.302 120.400 0.048 0.000 2.934 160 D HA 0.061 4.701 4.640 0.001 0.000 0.237 160 D C -0.931 175.417 176.300 0.080 0.000 1.158 160 D CA -0.006 54.028 54.000 0.057 0.000 0.971 160 D CB 0.008 40.830 40.800 0.037 0.000 1.123 160 D HN -0.097 nan 8.370 nan 0.000 0.467 161 V N 3.068 123.056 119.914 0.123 0.000 2.415 161 V HA 0.207 4.328 4.120 0.001 0.000 0.267 161 V C -1.629 174.547 176.094 0.136 0.000 1.042 161 V CA -1.157 61.226 62.300 0.138 0.000 1.000 161 V CB 0.809 32.753 31.823 0.203 0.000 1.015 161 V HN 0.266 nan 8.190 nan 0.000 0.478 162 P HA 0.353 nan 4.420 nan 0.000 0.212 162 P C 0.787 178.114 177.300 0.045 0.000 1.816 162 P CA 0.718 63.860 63.100 0.069 0.000 0.944 162 P CB 0.712 32.441 31.700 0.049 0.000 1.896 163 A N 1.569 124.412 122.820 0.039 0.000 1.283 163 A HA -0.404 3.917 4.320 0.001 0.000 0.229 163 A C 1.860 179.413 177.584 -0.052 0.000 0.488 163 A CA 2.273 54.301 52.037 -0.015 0.000 1.094 163 A CB -2.540 16.470 19.000 0.016 0.000 1.470 163 A HN 0.341 nan 8.150 nan 0.000 0.723 164 E N -0.290 119.895 120.200 -0.025 0.000 2.219 164 E HA -0.137 4.214 4.350 0.001 0.000 0.198 164 E C 1.800 178.375 176.600 -0.042 0.000 0.998 164 E CA 1.523 57.904 56.400 -0.031 0.000 0.818 164 E CB -0.164 29.528 29.700 -0.013 0.000 0.741 164 E HN 0.825 nan 8.360 nan 0.000 0.477 165 E N -0.499 119.679 120.200 -0.038 0.000 2.216 165 E HA -0.083 4.267 4.350 0.001 0.000 0.192 165 E C 1.668 178.225 176.600 -0.071 0.000 0.988 165 E CA 0.428 56.806 56.400 -0.037 0.000 0.834 165 E CB 0.338 30.030 29.700 -0.012 0.000 0.772 165 E HN 0.083 nan 8.360 nan 0.000 0.479 166 V N 1.645 121.486 119.914 -0.121 0.000 2.283 166 V HA -0.222 3.898 4.120 0.001 0.000 0.243 166 V C 2.330 178.316 176.094 -0.180 0.000 1.039 166 V CA 1.117 63.292 62.300 -0.208 0.000 1.016 166 V CB -0.489 31.097 31.823 -0.394 0.000 0.650 166 V HN 0.413 nan 8.190 nan 0.000 0.449 167 L N 1.178 122.307 121.223 -0.158 0.000 1.963 167 L HA -0.195 4.145 4.340 0.001 0.000 0.220 167 L C 2.059 178.875 176.870 -0.090 0.000 1.076 167 L CA 2.811 57.578 54.840 -0.123 0.000 0.772 167 L CB -0.963 41.040 42.059 -0.093 0.000 0.892 167 L HN 0.385 nan 8.230 nan 0.000 0.435 168 A N -1.422 121.357 122.820 -0.069 0.000 2.233 168 A HA 0.369 4.689 4.320 0.001 0.000 0.230 168 A C 1.325 178.880 177.584 -0.048 0.000 1.347 168 A CA 0.926 52.933 52.037 -0.050 0.000 1.087 168 A CB -0.677 18.301 19.000 -0.036 0.000 0.871 168 A HN 0.670 nan 8.150 nan 0.000 0.519 169 A N -2.197 120.585 122.820 -0.063 0.000 2.377 169 A HA 0.301 4.622 4.320 0.001 0.000 0.174 169 A C 1.404 178.951 177.584 -0.061 0.000 1.663 169 A CA 0.811 52.816 52.037 -0.054 0.000 1.219 169 A CB 0.066 19.034 19.000 -0.054 0.000 1.499 169 A HN 0.292 nan 8.150 nan 0.000 0.481 170 V N 0.807 120.670 119.914 -0.084 0.000 2.591 170 V HA -0.229 3.891 4.120 0.001 0.000 0.249 170 V C 2.444 178.503 176.094 -0.060 0.000 1.053 170 V CA 2.243 64.494 62.300 -0.083 0.000 1.068 170 V CB -0.664 31.087 31.823 -0.120 0.000 0.689 170 V HN 0.614 nan 8.190 nan 0.000 0.462 171 Q N -0.247 119.519 119.800 -0.056 0.000 2.079 171 Q HA -0.164 4.176 4.340 0.001 0.000 0.200 171 Q C 2.321 178.301 176.000 -0.032 0.000 0.974 171 Q CA 1.160 56.938 55.803 -0.042 0.000 0.840 171 Q CB -0.138 28.576 28.738 -0.039 0.000 0.898 171 Q HN 0.457 nan 8.270 nan 0.000 0.430 172 K N 0.453 120.834 120.400 -0.032 0.000 2.103 172 K HA -0.060 4.260 4.320 0.001 0.000 0.204 172 K C 1.455 178.044 176.600 -0.019 0.000 1.052 172 K CA 0.973 57.246 56.287 -0.023 0.000 0.945 172 K CB 0.219 32.706 32.500 -0.022 0.000 0.722 172 K HN 0.227 nan 8.250 nan 0.000 0.443 173 E N 0.468 120.655 120.200 -0.022 0.000 2.498 173 E HA 0.065 4.416 4.350 0.001 0.000 0.203 173 E C -0.435 176.157 176.600 -0.013 0.000 1.013 173 E CA -0.135 56.256 56.400 -0.014 0.000 0.927 173 E CB 0.364 30.057 29.700 -0.011 0.000 1.012 173 E HN 0.152 nan 8.360 nan 0.000 0.482 174 K N 2.148 122.536 120.400 -0.020 0.000 3.777 174 K HA -0.156 4.165 4.320 0.001 0.000 0.276 174 K C -2.350 174.243 176.600 -0.011 0.000 0.877 174 K CA 0.256 56.532 56.287 -0.019 0.000 0.724 174 K CB -1.138 31.353 32.500 -0.015 0.000 1.589 174 K HN 0.224 nan 8.250 nan 0.000 0.444 175 P HA 0.102 nan 4.420 nan 0.000 0.282 175 P C 0.864 178.167 177.300 0.005 0.000 1.259 175 P CA -0.506 62.595 63.100 0.002 0.000 0.826 175 P CB 0.612 32.309 31.700 -0.004 0.000 1.064 176 I N -1.709 118.878 120.570 0.029 0.000 2.761 176 I HA 0.214 4.384 4.170 0.001 0.000 0.261 176 I C 1.000 177.129 176.117 0.020 0.000 1.198 176 I CA 0.974 62.293 61.300 0.032 0.000 1.482 176 I CB -0.123 37.917 38.000 0.067 0.000 1.100 176 I HN 0.182 nan 8.210 nan 0.000 0.445 177 M N 1.140 120.751 119.600 0.018 0.000 2.470 177 M HA 0.541 5.021 4.480 0.001 0.000 0.285 177 M C -2.342 173.965 176.300 0.010 0.000 1.213 177 M CA -0.976 54.329 55.300 0.008 0.000 0.901 177 M CB 2.808 35.401 32.600 -0.011 0.000 1.718 177 M HN 0.099 nan 8.290 nan 0.000 0.469 178 L N 3.314 124.559 121.223 0.036 0.000 2.362 178 L HA 0.804 5.145 4.340 0.001 0.000 0.275 178 L C -0.788 176.234 176.870 0.252 0.000 0.998 178 L CA 0.171 55.044 54.840 0.054 0.000 0.820 178 L CB 2.114 44.087 42.059 -0.143 0.000 1.270 178 L HN 0.816 nan 8.230 nan 0.000 0.415 179 T N 1.297 115.992 114.554 0.235 0.000 2.888 179 T HA 0.922 5.273 4.350 0.001 0.000 0.284 179 T C -0.115 174.830 174.700 0.407 0.000 1.017 179 T CA -0.303 61.937 62.100 0.232 0.000 1.022 179 T CB 1.626 70.546 68.868 0.087 0.000 1.013 179 T HN 0.950 nan 8.240 nan 0.000 0.465 180 G N 1.086 109.972 108.800 0.143 0.000 2.638 180 G HA2 0.610 4.570 3.960 0.001 0.000 0.302 180 G HA3 0.610 4.570 3.960 0.001 0.000 0.302 180 G C -1.029 173.925 174.900 0.091 0.000 1.365 180 G CA -0.827 44.276 45.100 0.007 0.000 0.987 180 G HN 0.877 nan 8.290 nan 0.000 0.495 181 T N 0.113 114.737 114.554 0.118 0.000 2.841 181 T HA 0.777 5.128 4.350 0.001 0.000 0.283 181 T C -0.268 174.485 174.700 0.088 0.000 1.000 181 T CA -0.343 61.844 62.100 0.145 0.000 0.977 181 T CB 1.849 70.740 68.868 0.039 0.000 0.979 181 T HN 1.231 nan 8.240 nan 0.000 0.446 182 A N 2.258 125.035 122.820 -0.072 0.000 2.427 182 A HA 0.768 5.089 4.320 0.001 0.000 0.298 182 A C -0.247 177.178 177.584 -0.264 0.000 1.036 182 A CA -0.567 51.316 52.037 -0.257 0.000 0.701 182 A CB 1.135 19.753 19.000 -0.636 0.000 1.250 182 A HN 0.791 nan 8.150 nan 0.000 0.412 183 L N 1.295 122.378 121.223 -0.233 0.000 2.966 183 L HA 0.391 4.731 4.340 0.001 0.000 0.262 183 L C 0.078 176.775 176.870 -0.288 0.000 1.165 183 L CA 0.671 55.310 54.840 -0.334 0.000 0.978 183 L CB 0.178 41.841 42.059 -0.659 0.000 1.337 183 L HN 0.727 nan 8.230 nan 0.000 0.563 184 M N -1.309 118.172 119.600 -0.199 0.000 2.535 184 M HA 0.259 4.740 4.480 0.001 0.000 0.314 184 M C 1.206 177.407 176.300 -0.165 0.000 1.153 184 M CA -0.337 54.883 55.300 -0.134 0.000 0.924 184 M CB 1.915 34.495 32.600 -0.033 0.000 1.710 184 M HN -0.010 nan 8.290 nan 0.000 0.451 185 T N -3.611 110.865 114.554 -0.131 0.000 3.163 185 T HA -0.038 4.312 4.350 0.001 0.000 0.260 185 T C 1.079 175.768 174.700 -0.019 0.000 1.156 185 T CA 1.096 63.124 62.100 -0.119 0.000 1.072 185 T CB -0.377 68.443 68.868 -0.080 0.000 0.937 185 T HN 0.730 nan 8.240 nan 0.000 0.528 186 T N 0.410 114.958 114.554 -0.011 0.000 3.215 186 T HA 0.343 4.693 4.350 0.001 0.000 0.271 186 T C 0.772 175.503 174.700 0.052 0.000 1.012 186 T CA 0.150 62.274 62.100 0.041 0.000 0.899 186 T CB -0.113 68.770 68.868 0.025 0.000 1.089 186 T HN 0.471 nan 8.240 nan 0.000 0.552 187 T N -0.013 114.550 114.554 0.015 0.000 3.220 187 T HA 0.162 4.513 4.350 0.001 0.000 0.262 187 T C 1.561 176.193 174.700 -0.114 0.000 0.843 187 T CA -0.224 61.870 62.100 -0.011 0.000 0.838 187 T CB -0.100 68.747 68.868 -0.036 0.000 1.262 187 T HN 0.229 nan 8.240 nan 0.000 0.613 188 M N 0.555 119.980 119.600 -0.291 0.000 2.435 188 M HA -0.002 4.478 4.480 0.001 0.000 0.262 188 M C 0.990 177.118 176.300 -0.286 0.000 1.065 188 M CA 1.712 56.648 55.300 -0.607 0.000 1.076 188 M CB -0.646 31.295 32.600 -1.098 0.000 1.403 188 M HN 0.260 nan 8.290 nan 0.000 0.454 189 Y N -0.405 119.974 120.300 0.130 0.000 2.471 189 Y HA 0.271 4.821 4.550 0.001 0.000 0.286 189 Y C 2.126 178.157 175.900 0.218 0.000 1.188 189 Y CA 0.009 58.271 58.100 0.269 0.000 1.286 189 Y CB -0.237 38.363 38.460 0.233 0.000 1.072 189 Y HN 0.203 nan 8.280 nan 0.000 0.517 190 A N -0.830 122.159 122.820 0.281 0.000 2.208 190 A HA -0.016 4.304 4.320 0.001 0.000 0.209 190 A C 1.384 179.244 177.584 0.460 0.000 1.161 190 A CA 0.653 52.877 52.037 0.312 0.000 0.782 190 A CB -0.669 18.494 19.000 0.271 0.000 0.816 190 A HN 0.387 nan 8.150 nan 0.000 0.477 191 F N 0.326 120.331 119.950 0.091 0.000 2.367 191 F HA 0.044 4.572 4.527 0.001 0.000 0.298 191 F C 2.150 177.752 175.800 -0.330 0.000 1.094 191 F CA 0.348 58.300 58.000 -0.079 0.000 1.409 191 F CB -0.268 38.546 39.000 -0.311 0.000 1.064 191 F HN 0.111 nan 8.300 nan 0.000 0.528 192 K N 0.881 121.329 120.400 0.081 0.000 1.965 192 K HA -0.212 4.109 4.320 0.001 0.000 0.218 192 K C 1.942 178.653 176.600 0.184 0.000 1.048 192 K CA 1.919 58.368 56.287 0.271 0.000 0.960 192 K CB -0.642 32.146 32.500 0.480 0.000 0.732 192 K HN 0.268 nan 8.250 nan 0.000 0.444 193 E N 0.305 120.613 120.200 0.180 0.000 2.118 193 E HA -0.160 4.191 4.350 0.001 0.000 0.195 193 E C 2.001 178.628 176.600 0.045 0.000 0.992 193 E CA 1.220 57.689 56.400 0.114 0.000 0.804 193 E CB -0.036 29.732 29.700 0.112 0.000 0.741 193 E HN 0.046 nan 8.360 nan 0.000 0.458 194 V N 1.682 121.611 119.914 0.026 0.000 2.379 194 V HA -0.257 3.863 4.120 0.001 0.000 0.245 194 V C 2.218 178.205 176.094 -0.179 0.000 1.044 194 V CA 1.774 63.994 62.300 -0.134 0.000 1.036 194 V CB -0.641 31.037 31.823 -0.242 0.000 0.664 194 V HN 0.393 nan 8.190 nan 0.000 0.453 195 N N 0.231 118.896 118.700 -0.058 0.000 2.084 195 N HA -0.212 4.528 4.740 0.001 0.000 0.190 195 N C 1.520 177.055 175.510 0.042 0.000 1.030 195 N CA 1.881 54.941 53.050 0.016 0.000 0.849 195 N CB -0.040 38.522 38.487 0.124 0.000 1.012 195 N HN 0.439 nan 8.380 nan 0.000 0.423 196 D N 0.914 121.363 120.400 0.081 0.000 2.084 196 D HA -0.166 4.474 4.640 0.001 0.000 0.194 196 D C 1.732 178.048 176.300 0.026 0.000 0.990 196 D CA 0.843 54.889 54.000 0.076 0.000 0.826 196 D CB -0.375 40.487 40.800 0.104 0.000 0.971 196 D HN 0.357 nan 8.370 nan 0.000 0.453 197 M N 0.303 119.905 119.600 0.004 0.000 2.659 197 M HA 0.020 4.501 4.480 0.001 0.000 0.243 197 M C 0.965 177.235 176.300 -0.051 0.000 1.111 197 M CA 0.404 55.692 55.300 -0.019 0.000 1.070 197 M CB 0.172 32.760 32.600 -0.020 0.000 1.525 197 M HN -0.010 nan 8.290 nan 0.000 0.517 198 L N -0.618 120.566 121.223 -0.066 0.000 2.463 198 L HA 0.044 4.384 4.340 0.001 0.000 0.219 198 L C 1.665 178.505 176.870 -0.051 0.000 1.088 198 L CA 0.262 55.050 54.840 -0.087 0.000 0.849 198 L CB 0.197 42.166 42.059 -0.150 0.000 1.012 198 L HN 0.346 nan 8.230 nan 0.000 0.468 199 L N -1.041 120.168 121.223 -0.024 0.000 2.463 199 L HA 0.034 4.374 4.340 0.001 0.000 0.219 199 L C 1.292 178.159 176.870 -0.004 0.000 1.088 199 L CA 0.273 55.108 54.840 -0.008 0.000 0.849 199 L CB 0.139 42.204 42.059 0.010 0.000 1.012 199 L HN 0.125 nan 8.230 nan 0.000 0.468 200 E N 0.440 120.639 120.200 -0.002 0.000 2.357 200 E HA -0.077 4.273 4.350 0.001 0.000 0.194 200 E C 0.157 176.751 176.600 -0.010 0.000 1.177 200 E CA 0.106 56.505 56.400 -0.001 0.000 0.998 200 E CB -0.034 29.669 29.700 0.004 0.000 1.106 200 E HN 0.333 nan 8.360 nan 0.000 0.470 201 N N -1.316 117.374 118.700 -0.017 0.000 1.872 201 N HA 0.058 4.798 4.740 0.001 0.000 0.223 201 N C -0.055 175.440 175.510 -0.024 0.000 1.424 201 N CA 0.523 53.559 53.050 -0.023 0.000 0.710 201 N CB 1.382 39.849 38.487 -0.034 0.000 1.074 201 N HN 0.136 nan 8.380 nan 0.000 0.544 202 G N 1.591 110.379 108.800 -0.021 0.000 2.333 202 G HA2 -0.243 3.717 3.960 0.001 0.000 0.296 202 G HA3 -0.243 3.717 3.960 0.001 0.000 0.296 202 G C -0.489 174.397 174.900 -0.024 0.000 1.059 202 G CA 0.470 45.559 45.100 -0.018 0.000 1.050 202 G HN 0.289 nan 8.290 nan 0.000 0.508 203 I N -0.107 120.444 120.570 -0.032 0.000 2.436 203 I HA 0.397 4.568 4.170 0.001 0.000 0.289 203 I C 0.286 176.383 176.117 -0.034 0.000 1.010 203 I CA -0.831 60.447 61.300 -0.038 0.000 1.098 203 I CB 1.990 39.956 38.000 -0.056 0.000 1.266 203 I HN -0.033 nan 8.210 nan 0.000 0.434 204 K N 8.660 129.047 120.400 -0.023 0.000 2.724 204 K HA 0.404 4.725 4.320 0.001 0.000 0.198 204 K C -0.921 175.672 176.600 -0.013 0.000 1.099 204 K CA -0.366 55.913 56.287 -0.013 0.000 1.025 204 K CB 0.313 32.810 32.500 -0.005 0.000 1.509 204 K HN 0.683 nan 8.250 nan 0.000 0.564 205 I N -1.274 119.283 120.570 -0.021 0.000 2.525 205 I HA 0.561 4.731 4.170 0.001 0.000 0.301 205 I C -2.565 173.552 176.117 0.002 0.000 0.992 205 I CA -2.910 58.381 61.300 -0.015 0.000 1.162 205 I CB 1.411 39.396 38.000 -0.026 0.000 1.332 205 I HN 0.003 nan 8.210 nan 0.000 0.458 206 P HA 0.026 nan 4.420 nan 0.000 0.267 206 P C -0.974 176.387 177.300 0.101 0.000 1.205 206 P CA 0.200 63.319 63.100 0.031 0.000 0.765 206 P CB 0.118 31.806 31.700 -0.019 0.000 0.828 207 F N 4.287 124.187 119.950 -0.083 0.000 2.309 207 F HA 0.512 5.040 4.527 0.001 0.000 0.366 207 F C -0.058 175.675 175.800 -0.111 0.000 1.104 207 F CA -2.181 55.748 58.000 -0.118 0.000 1.179 207 F CB -0.423 38.483 39.000 -0.156 0.000 1.437 207 F HN 0.277 nan 8.300 nan 0.000 0.528 208 A N 5.262 128.088 122.820 0.010 0.000 2.438 208 A HA 0.407 4.727 4.320 0.001 0.000 0.280 208 A C -0.430 176.995 177.584 -0.265 0.000 1.160 208 A CA -0.088 51.877 52.037 -0.120 0.000 0.821 208 A CB -0.737 18.216 19.000 -0.080 0.000 1.101 208 A HN 0.751 nan 8.150 nan 0.000 0.515 209 C N 3.417 122.556 119.300 -0.269 0.000 2.321 209 C HA 0.727 5.187 4.460 0.001 0.000 0.323 209 C C 1.064 176.128 174.990 0.123 0.000 1.191 209 C CA -0.214 58.628 59.018 -0.293 0.000 1.455 209 C CB 0.296 27.736 27.740 -0.499 0.000 2.083 209 C HN 1.073 nan 8.230 nan 0.000 0.442 210 G N 1.442 110.321 108.800 0.132 0.000 2.932 210 G HA2 0.909 4.869 3.960 0.001 0.000 0.283 210 G HA3 0.909 4.869 3.960 0.001 0.000 0.283 210 G C -0.381 174.613 174.900 0.157 0.000 1.336 210 G CA -0.080 45.100 45.100 0.133 0.000 1.056 210 G HN 1.398 nan 8.290 nan 0.000 0.522 211 G N -2.702 106.140 108.800 0.070 0.000 2.317 211 G HA2 0.476 4.437 3.960 0.001 0.000 0.445 211 G HA3 0.476 4.437 3.960 0.001 0.000 0.445 211 G C 0.733 175.600 174.900 -0.055 0.000 1.486 211 G CA 0.127 45.214 45.100 -0.022 0.000 0.991 211 G HN 1.540 nan 8.290 nan 0.000 0.660 212 G N -0.099 108.629 108.800 -0.120 0.000 2.422 212 G HA2 0.265 4.225 3.960 0.001 0.000 0.218 212 G HA3 0.265 4.225 3.960 0.001 0.000 0.218 212 G C 1.825 176.629 174.900 -0.160 0.000 1.146 212 G CA 2.284 47.304 45.100 -0.133 0.000 0.769 212 G HN 1.889 nan 8.290 nan 0.000 0.547 213 A N -0.515 122.171 122.820 -0.225 0.000 2.218 213 A HA 0.535 4.856 4.320 0.001 0.000 0.209 213 A C 0.678 178.051 177.584 -0.352 0.000 1.168 213 A CA 0.092 51.956 52.037 -0.288 0.000 0.804 213 A CB 0.226 19.019 19.000 -0.346 0.000 0.834 213 A HN 0.154 nan 8.150 nan 0.000 0.482 214 V N 2.634 122.401 119.914 -0.245 0.000 2.439 214 V HA 0.315 4.436 4.120 0.001 0.000 0.282 214 V C -0.196 175.818 176.094 -0.133 0.000 1.039 214 V CA -0.598 61.596 62.300 -0.177 0.000 0.913 214 V CB 1.181 33.024 31.823 0.034 0.000 0.983 214 V HN 0.764 nan 8.190 nan 0.000 0.460 215 N N 3.626 122.156 118.700 -0.284 0.000 3.091 215 N HA 0.247 4.988 4.740 0.001 0.000 0.329 215 N C 0.588 175.527 175.510 -0.951 0.000 1.430 215 N CA -0.812 51.868 53.050 -0.617 0.000 0.755 215 N CB 1.337 39.634 38.487 -0.317 0.000 1.626 215 N HN 0.428 nan 8.380 nan 0.000 0.614 216 Q N -0.481 118.762 119.800 -0.927 0.000 2.079 216 Q HA -0.097 4.243 4.340 0.001 0.000 0.200 216 Q C 0.342 176.162 176.000 -0.299 0.000 0.974 216 Q CA 1.566 56.981 55.803 -0.648 0.000 0.840 216 Q CB -0.105 28.436 28.738 -0.328 0.000 0.898 216 Q HN 0.561 nan 8.270 nan 0.000 0.430 217 D N -0.286 120.010 120.400 -0.174 0.000 2.144 217 D HA -0.163 4.477 4.640 0.001 0.000 0.199 217 D C 1.612 177.912 176.300 -0.001 0.000 0.984 217 D CA 0.891 54.857 54.000 -0.058 0.000 0.834 217 D CB -0.201 40.581 40.800 -0.030 0.000 0.955 217 D HN 0.228 nan 8.370 nan 0.000 0.465 218 F N 1.451 121.325 119.950 -0.127 0.000 2.234 218 F HA -0.126 4.402 4.527 0.001 0.000 0.296 218 F C 2.143 178.009 175.800 0.110 0.000 1.089 218 F CA 0.725 58.697 58.000 -0.046 0.000 1.343 218 F CB 0.102 39.058 39.000 -0.074 0.000 1.040 218 F HN -0.175 nan 8.300 nan 0.000 0.498 219 V N -3.528 116.490 119.914 0.173 0.000 3.608 219 V HA 0.074 4.195 4.120 0.001 0.000 0.269 219 V C 1.958 178.202 176.094 0.250 0.000 1.245 219 V CA 1.174 63.656 62.300 0.302 0.000 1.138 219 V CB -0.544 31.473 31.823 0.323 0.000 0.841 219 V HN 0.191 nan 8.190 nan 0.000 0.451 220 S N 1.809 117.600 115.700 0.151 0.000 2.368 220 S HA -0.205 4.265 4.470 0.001 0.000 0.224 220 S C 1.986 176.591 174.600 0.009 0.000 1.029 220 S CA 1.973 60.276 58.200 0.172 0.000 0.988 220 S CB -0.303 62.981 63.200 0.139 0.000 0.838 220 S HN 0.939 nan 8.310 nan 0.000 0.462 221 Q N -0.077 119.618 119.800 -0.175 0.000 2.291 221 Q HA -0.014 4.327 4.340 0.001 0.000 0.206 221 Q C -0.220 175.556 176.000 -0.374 0.000 0.976 221 Q CA 0.735 56.338 55.803 -0.333 0.000 0.875 221 Q CB -0.484 27.939 28.738 -0.525 0.000 0.927 221 Q HN 0.431 nan 8.270 nan 0.000 0.450 222 F N 0.656 120.575 119.950 -0.051 0.000 2.410 222 F HA 0.377 4.904 4.527 0.001 0.000 0.348 222 F C 1.352 177.165 175.800 0.021 0.000 1.106 222 F CA -0.407 57.589 58.000 -0.008 0.000 1.163 222 F CB 1.038 40.042 39.000 0.007 0.000 1.129 222 F HN -0.005 nan 8.300 nan 0.000 0.516 223 A N 3.747 126.690 122.820 0.206 0.000 1.940 223 A HA -0.116 4.205 4.320 0.001 0.000 0.219 223 A C 1.706 179.358 177.584 0.112 0.000 1.176 223 A CA 1.434 53.541 52.037 0.117 0.000 0.631 223 A CB -0.538 18.516 19.000 0.090 0.000 0.814 223 A HN 0.797 nan 8.150 nan 0.000 0.446 224 L N -0.290 121.024 121.223 0.152 0.000 2.700 224 L HA 0.198 4.538 4.340 0.001 0.000 0.234 224 L C 1.181 178.142 176.870 0.150 0.000 1.156 224 L CA -0.407 54.510 54.840 0.129 0.000 0.946 224 L CB 0.028 42.158 42.059 0.119 0.000 1.216 224 L HN 0.410 nan 8.230 nan 0.000 0.493 225 G N 0.366 109.263 108.800 0.162 0.000 2.406 225 G HA2 0.399 4.360 3.960 0.001 0.000 0.251 225 G HA3 0.399 4.360 3.960 0.001 0.000 0.251 225 G C -0.630 174.331 174.900 0.102 0.000 1.271 225 G CA -0.031 45.148 45.100 0.130 0.000 0.859 225 G HN -0.044 nan 8.290 nan 0.000 0.540 226 V N 2.465 122.421 119.914 0.071 0.000 2.709 226 V HA 0.340 4.460 4.120 0.001 0.000 0.308 226 V C -1.170 175.050 176.094 0.210 0.000 1.062 226 V CA -1.037 61.332 62.300 0.116 0.000 0.901 226 V CB 1.785 33.591 31.823 -0.028 0.000 1.003 226 V HN 0.711 nan 8.190 nan 0.000 0.425 227 Y N 2.508 122.947 120.300 0.230 0.000 2.331 227 Y HA 0.766 5.316 4.550 0.001 0.000 0.338 227 Y C 0.370 176.366 175.900 0.160 0.000 0.992 227 Y CA -0.917 57.284 58.100 0.168 0.000 1.121 227 Y CB 1.667 40.210 38.460 0.139 0.000 1.184 227 Y HN 0.737 nan 8.280 nan 0.000 0.469 228 G N 4.976 113.464 108.800 -0.519 0.000 2.487 228 G HA2 0.322 4.283 3.960 0.001 0.000 0.314 228 G HA3 0.322 4.283 3.960 0.001 0.000 0.314 228 G C -0.052 174.341 174.900 -0.844 0.000 1.267 228 G CA -0.610 44.166 45.100 -0.541 0.000 0.937 228 G HN 0.851 nan 8.290 nan 0.000 0.481 229 E N 1.109 120.837 120.200 -0.785 0.000 2.318 229 E HA 0.098 4.448 4.350 0.001 0.000 0.193 229 E C 0.425 176.909 176.600 -0.194 0.000 0.998 229 E CA 0.259 56.386 56.400 -0.454 0.000 0.859 229 E CB 0.537 30.054 29.700 -0.306 0.000 0.812 229 E HN 0.348 nan 8.360 nan 0.000 0.492 230 E N -0.278 119.830 120.200 -0.153 0.000 2.238 230 E HA 0.476 4.827 4.350 0.001 0.000 0.267 230 E C 0.061 176.634 176.600 -0.044 0.000 0.887 230 E CA -0.082 56.279 56.400 -0.064 0.000 0.769 230 E CB 1.627 31.311 29.700 -0.027 0.000 1.187 230 E HN 0.067 nan 8.360 nan 0.000 0.416 231 A N 3.546 126.358 122.820 -0.013 0.000 2.070 231 A HA -0.065 4.255 4.320 0.001 0.000 0.220 231 A C 1.844 179.434 177.584 0.009 0.000 1.159 231 A CA 1.813 53.844 52.037 -0.009 0.000 0.656 231 A CB -0.659 18.340 19.000 -0.003 0.000 0.800 231 A HN 0.619 nan 8.150 nan 0.000 0.453 232 A N -0.655 122.200 122.820 0.058 0.000 2.168 232 A HA -0.019 4.301 4.320 0.001 0.000 0.215 232 A C 1.335 178.951 177.584 0.053 0.000 1.152 232 A CA 1.370 53.461 52.037 0.090 0.000 0.716 232 A CB -0.248 18.851 19.000 0.166 0.000 0.794 232 A HN 0.369 nan 8.150 nan 0.000 0.465 233 D N -0.588 119.827 120.400 0.024 0.000 2.340 233 D HA 0.264 4.905 4.640 0.001 0.000 0.220 233 D C 1.794 178.084 176.300 -0.016 0.000 1.039 233 D CA 0.856 54.880 54.000 0.040 0.000 0.866 233 D CB 0.261 41.081 40.800 0.033 0.000 0.913 233 D HN 0.416 nan 8.370 nan 0.000 0.523 234 A N 1.279 124.069 122.820 -0.050 0.000 1.935 234 A HA 0.029 4.350 4.320 0.001 0.000 0.214 234 A C -0.520 176.970 177.584 -0.156 0.000 1.178 234 A CA 0.613 52.591 52.037 -0.098 0.000 0.640 234 A CB -0.812 18.137 19.000 -0.085 0.000 0.825 234 A HN 0.132 nan 8.150 nan 0.000 0.447 235 P HA 0.062 nan 4.420 nan 0.000 0.239 235 P C 1.092 178.319 177.300 -0.122 0.000 1.188 235 P CA 0.729 63.687 63.100 -0.237 0.000 0.794 235 P CB 0.096 31.704 31.700 -0.154 0.000 0.937 236 K N -0.533 119.859 120.400 -0.014 0.000 2.432 236 K HA 0.021 4.341 4.320 0.001 0.000 0.196 236 K C 1.490 178.153 176.600 0.105 0.000 1.038 236 K CA 0.429 56.775 56.287 0.099 0.000 0.986 236 K CB -0.182 32.421 32.500 0.173 0.000 0.782 236 K HN 0.036 nan 8.250 nan 0.000 0.485 237 I N -0.286 120.225 120.570 -0.099 0.000 3.081 237 I HA 0.072 4.242 4.170 0.001 0.000 0.274 237 I C 1.659 177.649 176.117 -0.213 0.000 1.178 237 I CA 0.510 61.610 61.300 -0.334 0.000 1.460 237 I CB 0.293 38.000 38.000 -0.489 0.000 1.137 237 I HN 0.008 nan 8.210 nan 0.000 0.443 238 A N -0.278 122.423 122.820 -0.197 0.000 2.121 238 A HA -0.139 4.181 4.320 0.001 0.000 0.218 238 A C 1.771 179.373 177.584 0.030 0.000 1.154 238 A CA 1.703 53.641 52.037 -0.165 0.000 0.679 238 A CB -0.705 18.016 19.000 -0.464 0.000 0.795 238 A HN 0.424 nan 8.150 nan 0.000 0.458 239 D N 0.202 120.632 120.400 0.050 0.000 2.097 239 D HA 0.019 4.659 4.640 0.001 0.000 0.197 239 D C 2.097 178.467 176.300 0.117 0.000 0.984 239 D CA 1.495 55.592 54.000 0.162 0.000 0.826 239 D CB -0.244 40.646 40.800 0.149 0.000 0.973 239 D HN 0.382 nan 8.370 nan 0.000 0.460 240 A N 0.273 123.142 122.820 0.081 0.000 2.209 240 A HA -0.056 4.265 4.320 0.001 0.000 0.212 240 A C 1.692 179.301 177.584 0.041 0.000 1.158 240 A CA 0.583 52.667 52.037 0.079 0.000 0.742 240 A CB -0.413 18.655 19.000 0.113 0.000 0.790 240 A HN 0.161 nan 8.150 nan 0.000 0.472 241 I N -0.357 120.233 120.570 0.034 0.000 2.703 241 I HA -0.022 4.149 4.170 0.001 0.000 0.259 241 I C 1.531 177.679 176.117 0.052 0.000 1.151 241 I CA 0.721 62.040 61.300 0.031 0.000 1.470 241 I CB -0.856 37.158 38.000 0.024 0.000 1.112 241 I HN 0.198 nan 8.210 nan 0.000 0.437 242 I N 1.364 121.982 120.570 0.079 0.000 3.646 242 I HA 0.038 4.208 4.170 0.001 0.000 0.301 242 I C 1.402 177.549 176.117 0.049 0.000 1.276 242 I CA 0.453 61.791 61.300 0.062 0.000 1.254 242 I CB -1.219 36.822 38.000 0.068 0.000 1.020 242 I HN 0.075 nan 8.210 nan 0.000 0.473 243 A N 0.124 122.976 122.820 0.053 0.000 2.701 243 A HA 0.594 4.915 4.320 0.001 0.000 0.297 243 A C 1.492 179.099 177.584 0.039 0.000 1.197 243 A CA 0.331 52.397 52.037 0.047 0.000 0.963 243 A CB -0.230 18.806 19.000 0.060 0.000 1.175 243 A HN 0.484 nan 8.150 nan 0.000 0.531 244 G N -0.540 108.278 108.800 0.031 0.000 2.284 244 G HA2 -0.234 3.726 3.960 0.001 0.000 0.230 244 G HA3 -0.234 3.726 3.960 0.001 0.000 0.230 244 G C 0.419 175.332 174.900 0.022 0.000 1.021 244 G CA 0.304 45.418 45.100 0.024 0.000 0.619 244 G HN 0.864 nan 8.290 nan 0.000 0.510 245 T N 2.050 116.619 114.554 0.025 0.000 2.727 245 T HA 0.538 4.888 4.350 0.001 0.000 0.298 245 T C 0.792 175.497 174.700 0.008 0.000 0.942 245 T CA 0.639 62.750 62.100 0.019 0.000 0.997 245 T CB 1.383 70.268 68.868 0.029 0.000 0.917 245 T HN 0.209 nan 8.240 nan 0.000 0.487 246 T N 1.189 115.746 114.554 0.005 0.000 3.084 246 T HA 0.143 4.493 4.350 0.001 0.000 0.270 246 T C 0.349 175.047 174.700 -0.003 0.000 1.008 246 T CA -0.435 61.665 62.100 -0.001 0.000 0.900 246 T CB 0.273 69.142 68.868 0.002 0.000 1.084 246 T HN 0.540 nan 8.240 nan 0.000 0.538 247 D N 0.898 121.297 120.400 -0.002 0.000 2.304 247 D HA 0.224 4.864 4.640 0.001 0.000 0.247 247 D C 0.999 177.293 176.300 -0.010 0.000 1.089 247 D CA -0.139 53.859 54.000 -0.002 0.000 0.910 247 D CB 2.156 42.957 40.800 0.002 0.000 1.199 247 D HN -0.140 nan 8.370 nan 0.000 0.426 248 V N 2.619 122.527 119.914 -0.010 0.000 2.331 248 V HA -0.154 3.967 4.120 0.001 0.000 0.242 248 V C 2.250 178.320 176.094 -0.041 0.000 1.034 248 V CA 1.517 63.804 62.300 -0.020 0.000 1.027 248 V CB -0.194 31.627 31.823 -0.002 0.000 0.667 248 V HN 0.675 nan 8.190 nan 0.000 0.457 249 T N -0.874 113.662 114.554 -0.030 0.000 3.035 249 T HA -0.122 4.228 4.350 0.001 0.000 0.268 249 T C 1.666 176.350 174.700 -0.027 0.000 1.109 249 T CA 1.127 63.205 62.100 -0.037 0.000 1.119 249 T CB 0.025 68.882 68.868 -0.019 0.000 0.900 249 T HN 0.524 nan 8.240 nan 0.000 0.503 250 E N 0.608 120.801 120.200 -0.012 0.000 2.122 250 E HA 0.084 4.434 4.350 0.001 0.000 0.190 250 E C 1.948 178.566 176.600 0.029 0.000 0.977 250 E CA 0.293 56.698 56.400 0.009 0.000 0.820 250 E CB -0.031 29.677 29.700 0.014 0.000 0.770 250 E HN 0.389 nan 8.360 nan 0.000 0.462 251 L N 0.424 121.655 121.223 0.014 0.000 2.093 251 L HA -0.103 4.237 4.340 0.001 0.000 0.208 251 L C 2.647 179.555 176.870 0.062 0.000 1.085 251 L CA 0.909 55.772 54.840 0.038 0.000 0.755 251 L CB -0.213 41.809 42.059 -0.062 0.000 0.904 251 L HN 0.053 nan 8.230 nan 0.000 0.435 252 R N -0.430 120.024 120.500 -0.076 0.000 2.120 252 R HA -0.170 4.171 4.340 0.001 0.000 0.234 252 R C 2.186 178.451 176.300 -0.060 0.000 1.123 252 R CA 0.970 56.924 56.100 -0.243 0.000 0.975 252 R CB -0.204 29.848 30.300 -0.414 0.000 0.866 252 R HN 0.347 nan 8.270 nan 0.000 0.446 253 E N 0.835 121.033 120.200 -0.004 0.000 2.110 253 E HA -0.214 4.136 4.350 0.001 0.000 0.193 253 E C 1.743 178.369 176.600 0.043 0.000 0.988 253 E CA 1.263 57.677 56.400 0.023 0.000 0.804 253 E CB 0.163 29.874 29.700 0.017 0.000 0.745 253 E HN 0.204 nan 8.360 nan 0.000 0.458 254 K N -1.149 119.306 120.400 0.093 0.000 2.128 254 K HA -0.021 4.300 4.320 0.001 0.000 0.202 254 K C 1.802 178.378 176.600 -0.039 0.000 1.050 254 K CA 0.576 56.888 56.287 0.043 0.000 0.966 254 K CB 0.072 32.639 32.500 0.112 0.000 0.759 254 K HN -0.024 nan 8.250 nan 0.000 0.454 255 F N -0.019 119.936 119.950 0.009 0.000 2.582 255 F HA 0.124 4.651 4.527 0.001 0.000 0.290 255 F C 1.662 177.492 175.800 0.051 0.000 1.115 255 F CA 0.088 58.110 58.000 0.035 0.000 1.445 255 F CB -0.162 38.882 39.000 0.074 0.000 1.126 255 F HN 0.015 nan 8.300 nan 0.000 0.574 256 H N 0.799 119.918 119.070 0.081 0.000 2.143 256 H HA 0.105 4.661 4.556 0.001 0.000 0.226 256 H C 0.812 176.024 175.328 -0.194 0.000 1.599 256 H CA 0.363 56.407 56.048 -0.008 0.000 1.407 256 H CB -0.249 29.557 29.762 0.073 0.000 1.770 256 H HN -0.282 nan 8.280 nan 0.000 0.635 257 K N 0.841 121.277 120.400 0.059 0.000 3.035 257 K HA -0.196 4.125 4.320 0.001 0.000 0.262 257 K C -0.310 176.258 176.600 -0.053 0.000 1.024 257 K CA 0.528 56.811 56.287 -0.007 0.000 0.748 257 K CB -2.156 30.337 32.500 -0.013 0.000 1.247 257 K HN 0.558 nan 8.250 nan 0.000 0.482 258 H N 0.000 119.096 119.070 0.044 0.000 2.539 258 H HA 0.000 4.556 4.556 0.001 0.000 0.296 258 H CA 0.000 56.069 56.048 0.034 0.000 1.023 258 H CB 0.000 29.791 29.762 0.048 0.000 1.292 258 H HN 0.000 nan 8.280 nan 0.000 0.496