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 9ldt_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATLKDQLIHN LLKEEHXVPH XNKITVVGVG AVGMACAISI LMKELADEIA DATA SEQUENCE LVDVMEDKLK GEMMDLQHGS LFLRTPKIVS GXKDYNVTAN SRLVVITAGA DATA SEQUENCE RQQXEGESRL NLVQRNVNIF KFIIPNIVKY SNCKLLVVSN PVDILTYVAW DATA SEQUENCE KISGFPKNRV IGSGCNLDSA RFRYLMGERL GVHPLSCHGW ILGEHGDSSV DATA SEQUENCE PVWSGVNVSK NLHPELGTDA DKEHWKAVHK EVVDSAYEVI KLKGYTSWAI DATA SEQUENCE GLSVADLAES IMKNLRRVHP ISTMIKGLYG IKENVFLSVP CILGQNGISX DATA SEQUENCE DVVKVTLTPE EEAHLKKSAD TLWGIQKELQ F 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.586 177.584 0.003 0.000 1.274 1 A CA 0.000 52.039 52.037 0.004 0.000 0.836 1 A CB 0.000 19.005 19.000 0.008 0.000 0.831 2 T N 2.094 116.649 114.554 0.001 0.000 2.748 2 T HA 0.277 4.638 4.350 0.018 0.000 0.304 2 T C 1.694 176.395 174.700 0.001 0.000 1.041 2 T CA 0.524 62.624 62.100 -0.000 0.000 1.033 2 T CB 0.366 69.233 68.868 -0.003 0.000 0.995 2 T HN 1.375 nan 8.240 nan 0.000 0.536 3 L N 0.925 122.148 121.223 -0.000 0.000 2.201 3 L HA 0.090 4.441 4.340 0.018 0.000 0.212 3 L C 2.294 179.165 176.870 0.002 0.000 1.105 3 L CA 1.685 56.526 54.840 0.001 0.000 0.775 3 L CB -0.642 41.416 42.059 -0.001 0.000 0.913 3 L HN 0.582 nan 8.230 nan 0.000 0.440 4 K N -0.536 119.864 120.400 -0.001 0.000 2.057 4 K HA -0.174 4.157 4.320 0.018 0.000 0.207 4 K C 1.554 178.155 176.600 0.003 0.000 1.049 4 K CA 1.727 58.013 56.287 -0.001 0.000 0.931 4 K CB -0.108 32.389 32.500 -0.006 0.000 0.714 4 K HN 0.413 nan 8.250 nan 0.000 0.440 5 D N 0.363 120.765 120.400 0.003 0.000 2.269 5 D HA -0.110 4.540 4.640 0.018 0.000 0.208 5 D C 1.881 178.195 176.300 0.022 0.000 0.963 5 D CA 0.817 54.821 54.000 0.008 0.000 0.864 5 D CB 0.212 41.014 40.800 0.004 0.000 0.936 5 D HN 0.312 nan 8.370 nan 0.000 0.505 6 Q N -0.201 119.610 119.800 0.018 0.000 2.212 6 Q HA -0.023 4.328 4.340 0.018 0.000 0.199 6 Q C 2.064 178.078 176.000 0.023 0.000 0.950 6 Q CA 0.319 56.134 55.803 0.021 0.000 0.863 6 Q CB 0.205 28.950 28.738 0.012 0.000 0.944 6 Q HN 0.220 nan 8.270 nan 0.000 0.465 7 L N -0.007 121.228 121.223 0.019 0.000 2.127 7 L HA 0.168 4.519 4.340 0.018 0.000 0.203 7 L C 0.506 177.394 176.870 0.030 0.000 1.080 7 L CA 1.324 56.175 54.840 0.018 0.000 0.768 7 L CB 0.259 42.324 42.059 0.009 0.000 0.924 7 L HN -0.063 nan 8.230 nan 0.000 0.444 8 I N 0.256 120.845 120.570 0.033 0.000 2.433 8 I HA 0.223 4.404 4.170 0.018 0.000 0.292 8 I C -0.630 175.529 176.117 0.071 0.000 1.001 8 I CA -0.562 60.765 61.300 0.044 0.000 1.119 8 I CB 1.372 39.382 38.000 0.016 0.000 1.289 8 I HN 0.058 nan 8.210 nan 0.000 0.438 9 H N 7.288 126.357 119.070 -0.001 0.000 2.541 9 H HA 0.278 4.844 4.556 0.018 0.000 0.316 9 H C -1.123 174.206 175.328 0.001 0.000 1.043 9 H CA -0.448 55.600 56.048 -0.000 0.000 1.232 9 H CB 1.207 30.970 29.762 0.000 0.000 1.406 9 H HN 0.632 nan 8.280 nan 0.000 0.469 10 N N 4.994 123.495 118.700 -0.333 0.000 2.514 10 N HA 0.051 4.802 4.740 0.018 0.000 0.277 10 N C 0.789 176.136 175.510 -0.273 0.000 1.126 10 N CA -0.241 52.675 53.050 -0.224 0.000 0.978 10 N CB 0.969 39.365 38.487 -0.151 0.000 1.106 10 N HN 0.717 nan 8.380 nan 0.000 0.461 11 L N 1.297 122.462 121.223 -0.096 0.000 2.717 11 L HA 0.457 4.808 4.340 0.018 0.000 0.239 11 L C -0.294 176.563 176.870 -0.022 0.000 1.086 11 L CA -0.118 54.702 54.840 -0.033 0.000 0.897 11 L CB 0.171 42.251 42.059 0.035 0.000 1.214 11 L HN 0.318 nan 8.230 nan 0.000 0.508 12 L N -0.333 120.875 121.223 -0.024 0.000 2.775 12 L HA 0.344 4.695 4.340 0.018 0.000 0.263 12 L C -0.045 176.818 176.870 -0.010 0.000 1.017 12 L CA -0.612 54.221 54.840 -0.011 0.000 0.891 12 L CB 2.069 44.132 42.059 0.006 0.000 1.482 12 L HN -0.088 nan 8.230 nan 0.000 0.410 13 K N -0.030 120.369 120.400 -0.003 0.000 2.530 13 K HA 0.456 4.786 4.320 0.018 0.000 0.218 13 K C -0.183 176.427 176.600 0.017 0.000 1.064 13 K CA -0.078 56.211 56.287 0.003 0.000 1.084 13 K CB -0.220 32.281 32.500 0.001 0.000 1.392 13 K HN 0.386 nan 8.250 nan 0.000 0.465 14 E N 1.446 121.656 120.200 0.018 0.000 7.907 14 E HA -0.262 4.099 4.350 0.018 0.000 0.464 14 E C -0.958 175.666 176.600 0.039 0.000 0.731 14 E CA 1.002 57.416 56.400 0.024 0.000 1.277 14 E CB -0.090 29.626 29.700 0.026 0.000 0.973 14 E HN 0.414 nan 8.360 nan 0.000 0.366 15 E N 3.539 123.751 120.200 0.021 0.000 2.918 15 E HA -0.247 4.114 4.350 0.018 0.000 0.232 15 E C 0.345 176.941 176.600 -0.007 0.000 1.073 15 E CA 0.409 56.808 56.400 -0.003 0.000 0.949 15 E CB 0.031 29.718 29.700 -0.021 0.000 0.937 15 E HN 0.468 nan 8.360 nan 0.000 0.536 19 P HA 0.462 nan 4.420 nan 0.000 0.279 19 P C -0.767 176.338 177.300 -0.325 0.000 1.239 19 P CA 0.273 63.200 63.100 -0.289 0.000 0.789 19 P CB 0.901 32.542 31.700 -0.097 0.000 0.933 23 K N 1.556 121.983 120.400 0.045 0.000 2.201 23 K HA 0.515 4.846 4.320 0.018 0.000 0.278 23 K C -0.642 175.979 176.600 0.035 0.000 1.027 23 K CA -0.128 56.181 56.287 0.035 0.000 0.909 23 K CB 1.031 33.543 32.500 0.019 0.000 1.062 23 K HN 0.207 nan 8.250 nan 0.000 0.465 24 I N 2.894 123.483 120.570 0.032 0.000 2.465 24 I HA 0.181 4.362 4.170 0.018 0.000 0.291 24 I C -0.386 175.742 176.117 0.020 0.000 1.014 24 I CA -0.758 60.559 61.300 0.030 0.000 1.093 24 I CB 2.357 40.375 38.000 0.031 0.000 1.267 24 I HN 0.547 nan 8.210 nan 0.000 0.431 25 T N 5.379 119.946 114.554 0.021 0.000 2.824 25 T HA 0.505 4.866 4.350 0.018 0.000 0.280 25 T C -0.364 174.338 174.700 0.004 0.000 0.995 25 T CA -0.449 61.655 62.100 0.007 0.000 1.009 25 T CB 1.823 70.698 68.868 0.011 0.000 0.955 25 T HN 0.177 nan 8.240 nan 0.000 0.452 26 V N 3.921 123.827 119.914 -0.012 0.000 2.409 26 V HA 0.373 4.504 4.120 0.018 0.000 0.291 26 V C -0.191 175.886 176.094 -0.027 0.000 1.020 26 V CA -0.811 61.483 62.300 -0.010 0.000 0.848 26 V CB 1.783 33.602 31.823 -0.007 0.000 0.990 26 V HN 0.706 nan 8.190 nan 0.000 0.430 27 V N 4.204 124.110 119.914 -0.012 0.000 2.334 27 V HA 0.816 4.946 4.120 0.018 0.000 0.267 27 V C 0.666 176.760 176.094 0.000 0.000 1.040 27 V CA 0.313 62.606 62.300 -0.011 0.000 0.866 27 V CB 0.602 32.437 31.823 0.020 0.000 1.019 27 V HN 1.277 nan 8.190 nan 0.000 0.468 28 G N 3.532 112.323 108.800 -0.015 0.000 3.445 28 G HA2 -0.078 3.893 3.960 0.018 0.000 0.686 28 G HA3 -0.078 3.893 3.960 0.018 0.000 0.686 28 G C -0.572 174.310 174.900 -0.031 0.000 1.113 28 G CA -0.494 44.599 45.100 -0.011 0.000 0.974 28 G HN 0.644 nan 8.290 nan 0.000 0.492 29 V N 3.506 123.395 119.914 -0.042 0.000 3.063 29 V HA 0.481 4.612 4.120 0.018 0.000 0.379 29 V C 1.744 177.798 176.094 -0.067 0.000 1.310 29 V CA 0.964 63.233 62.300 -0.051 0.000 1.333 29 V CB -0.148 31.644 31.823 -0.051 0.000 1.331 29 V HN 1.158 nan 8.190 nan 0.000 0.527 30 G N 0.032 108.784 108.800 -0.080 0.000 2.504 30 G HA2 0.415 4.386 3.960 0.018 0.000 0.257 30 G HA3 0.415 4.386 3.960 0.018 0.000 0.257 30 G C 1.292 176.091 174.900 -0.169 0.000 1.451 30 G CA 0.340 45.365 45.100 -0.124 0.000 1.059 30 G HN 0.395 nan 8.290 nan 0.000 0.550 31 A N -1.595 121.065 122.820 -0.266 0.000 1.933 31 A HA 0.041 4.372 4.320 0.018 0.000 0.218 31 A C 2.490 179.931 177.584 -0.238 0.000 1.175 31 A CA 2.082 53.913 52.037 -0.344 0.000 0.628 31 A CB -0.649 17.927 19.000 -0.707 0.000 0.814 31 A HN 0.405 nan 8.150 nan 0.000 0.444 32 V N -0.382 119.432 119.914 -0.166 0.000 2.302 32 V HA -0.076 4.055 4.120 0.018 0.000 0.243 32 V C 2.871 178.919 176.094 -0.076 0.000 1.036 32 V CA 1.729 63.966 62.300 -0.105 0.000 1.020 32 V CB -1.507 30.278 31.823 -0.063 0.000 0.657 32 V HN 0.577 nan 8.190 nan 0.000 0.453 33 G N 0.091 108.854 108.800 -0.063 0.000 2.529 33 G HA2 -0.314 3.657 3.960 0.018 0.000 0.219 33 G HA3 -0.314 3.657 3.960 0.018 0.000 0.219 33 G C 1.504 176.385 174.900 -0.032 0.000 1.177 33 G CA 1.418 46.495 45.100 -0.039 0.000 0.773 33 G HN 0.320 nan 8.290 nan 0.000 0.573 34 M N 1.054 120.625 119.600 -0.048 0.000 2.296 34 M HA 0.145 4.636 4.480 0.018 0.000 0.265 34 M C 2.939 179.252 176.300 0.022 0.000 1.064 34 M CA 0.806 56.098 55.300 -0.014 0.000 1.109 34 M CB -1.242 31.344 32.600 -0.023 0.000 1.396 34 M HN 0.337 nan 8.290 nan 0.000 0.430 35 A N -0.414 122.396 122.820 -0.017 0.000 1.877 35 A HA -0.172 4.159 4.320 0.018 0.000 0.216 35 A C 2.544 180.182 177.584 0.090 0.000 1.186 35 A CA 1.805 53.867 52.037 0.042 0.000 0.620 35 A CB -1.229 17.707 19.000 -0.106 0.000 0.822 35 A HN 0.535 nan 8.150 nan 0.000 0.443 36 C N -1.093 118.228 119.300 0.036 0.000 2.436 36 C HA 0.052 4.523 4.460 0.018 0.000 0.277 36 C C 3.315 178.332 174.990 0.044 0.000 1.241 36 C CA 0.809 59.848 59.018 0.036 0.000 1.721 36 C CB -1.411 26.338 27.740 0.015 0.000 2.043 36 C HN 0.705 nan 8.230 nan 0.000 0.472 37 A N 0.380 123.221 122.820 0.036 0.000 1.842 37 A HA -0.220 4.111 4.320 0.018 0.000 0.217 37 A C 2.011 179.628 177.584 0.056 0.000 1.206 37 A CA 2.133 54.192 52.037 0.036 0.000 0.630 37 A CB -0.924 18.090 19.000 0.023 0.000 0.839 37 A HN 0.437 nan 8.150 nan 0.000 0.447 38 I N 0.208 120.825 120.570 0.079 0.000 2.151 38 I HA -0.248 3.933 4.170 0.018 0.000 0.243 38 I C 2.633 178.801 176.117 0.085 0.000 1.080 38 I CA 2.227 63.583 61.300 0.093 0.000 1.339 38 I CB -0.437 37.644 38.000 0.135 0.000 1.039 38 I HN 0.311 nan 8.210 nan 0.000 0.409 39 S N 0.387 116.146 115.700 0.098 0.000 2.343 39 S HA -0.160 4.321 4.470 0.018 0.000 0.219 39 S C 2.081 176.717 174.600 0.060 0.000 1.033 39 S CA 1.894 60.144 58.200 0.083 0.000 1.014 39 S CB -0.573 62.684 63.200 0.095 0.000 0.915 39 S HN 0.465 nan 8.310 nan 0.000 0.435 40 I N 1.330 121.932 120.570 0.053 0.000 2.248 40 I HA -0.218 3.963 4.170 0.018 0.000 0.248 40 I C 2.072 178.216 176.117 0.045 0.000 1.107 40 I CA 1.122 62.448 61.300 0.044 0.000 1.373 40 I CB -0.352 37.670 38.000 0.038 0.000 1.055 40 I HN 0.215 nan 8.210 nan 0.000 0.418 41 L N -0.562 120.690 121.223 0.048 0.000 2.093 41 L HA -0.184 4.166 4.340 0.018 0.000 0.208 41 L C 2.527 179.427 176.870 0.050 0.000 1.085 41 L CA 1.228 56.096 54.840 0.048 0.000 0.755 41 L CB -0.346 41.743 42.059 0.051 0.000 0.904 41 L HN 0.252 nan 8.230 nan 0.000 0.435 42 M N -0.824 118.806 119.600 0.050 0.000 2.476 42 M HA -0.126 4.365 4.480 0.018 0.000 0.262 42 M C 1.611 177.934 176.300 0.039 0.000 1.079 42 M CA 1.295 56.622 55.300 0.044 0.000 1.104 42 M CB -0.197 32.425 32.600 0.037 0.000 1.409 42 M HN 0.162 nan 8.290 nan 0.000 0.467 43 K N 0.581 121.005 120.400 0.041 0.000 2.404 43 K HA 0.074 4.405 4.320 0.018 0.000 0.194 43 K C -0.323 176.300 176.600 0.038 0.000 1.023 43 K CA 0.091 56.401 56.287 0.038 0.000 1.094 43 K CB 0.237 32.761 32.500 0.039 0.000 0.841 43 K HN 0.305 nan 8.250 nan 0.000 0.523 44 E N 0.760 120.984 120.200 0.040 0.000 2.230 44 E HA -0.211 4.150 4.350 0.018 0.000 0.206 44 E C 0.266 176.890 176.600 0.040 0.000 1.309 44 E CA -0.039 56.385 56.400 0.040 0.000 0.697 44 E CB -1.606 28.117 29.700 0.038 0.000 1.146 44 E HN 0.336 nan 8.360 nan 0.000 0.363 45 L N -0.975 120.273 121.223 0.041 0.000 2.416 45 L HA 0.264 4.615 4.340 0.018 0.000 0.216 45 L C 1.193 178.090 176.870 0.045 0.000 1.098 45 L CA 0.688 55.553 54.840 0.042 0.000 0.840 45 L CB 0.168 42.251 42.059 0.040 0.000 0.981 45 L HN 0.311 nan 8.230 nan 0.000 0.462 46 A N -0.064 122.784 122.820 0.045 0.000 2.322 46 A HA 0.385 4.716 4.320 0.018 0.000 0.327 46 A C 0.090 177.707 177.584 0.055 0.000 1.134 46 A CA -0.327 51.740 52.037 0.049 0.000 0.831 46 A CB 0.837 19.863 19.000 0.043 0.000 1.288 46 A HN 0.231 nan 8.150 nan 0.000 0.472 47 D N -0.511 119.929 120.400 0.066 0.000 2.417 47 D HA 0.077 4.728 4.640 0.018 0.000 0.207 47 D C 0.205 176.549 176.300 0.074 0.000 1.075 47 D CA 0.401 54.448 54.000 0.077 0.000 0.851 47 D CB 0.604 41.469 40.800 0.109 0.000 0.976 47 D HN 0.621 nan 8.370 nan 0.000 0.505 48 E N 0.008 120.247 120.200 0.064 0.000 2.347 48 E HA 0.425 4.786 4.350 0.018 0.000 0.285 48 E C -1.948 174.673 176.600 0.036 0.000 0.925 48 E CA -0.831 55.603 56.400 0.056 0.000 0.779 48 E CB 2.207 31.959 29.700 0.086 0.000 1.233 48 E HN 0.068 nan 8.360 nan 0.000 0.414 49 I N 3.194 123.777 120.570 0.021 0.000 2.433 49 I HA 0.713 4.894 4.170 0.018 0.000 0.292 49 I C -1.440 174.675 176.117 -0.004 0.000 1.001 49 I CA -0.367 60.940 61.300 0.012 0.000 1.119 49 I CB 1.578 39.586 38.000 0.014 0.000 1.289 49 I HN 0.583 nan 8.210 nan 0.000 0.438 50 A N 8.113 130.924 122.820 -0.015 0.000 2.331 50 A HA 0.783 5.114 4.320 0.018 0.000 0.320 50 A C -1.286 176.264 177.584 -0.055 0.000 1.138 50 A CA -0.623 51.390 52.037 -0.040 0.000 0.790 50 A CB 0.731 19.698 19.000 -0.054 0.000 1.206 50 A HN 0.709 nan 8.150 nan 0.000 0.470 51 L N 3.537 124.717 121.223 -0.071 0.000 2.305 51 L HA 0.633 4.984 4.340 0.018 0.000 0.284 51 L C -0.213 176.582 176.870 -0.124 0.000 1.013 51 L CA -0.947 53.845 54.840 -0.080 0.000 0.819 51 L CB 1.456 43.478 42.059 -0.062 0.000 1.227 51 L HN 0.586 nan 8.230 nan 0.000 0.417 52 V N 0.272 120.094 119.914 -0.153 0.000 2.555 52 V HA 0.730 4.861 4.120 0.018 0.000 0.302 52 V C -1.145 174.864 176.094 -0.142 0.000 1.038 52 V CA -0.111 62.052 62.300 -0.228 0.000 0.887 52 V CB 2.136 33.678 31.823 -0.468 0.000 0.991 52 V HN 0.835 nan 8.190 nan 0.000 0.434 53 D N 2.001 122.328 120.400 -0.121 0.000 2.623 53 D HA 0.361 5.012 4.640 0.018 0.000 0.241 53 D C 0.463 176.739 176.300 -0.040 0.000 1.241 53 D CA 0.108 54.074 54.000 -0.057 0.000 0.788 53 D CB 2.713 43.484 40.800 -0.048 0.000 1.413 53 D HN 0.555 nan 8.370 nan 0.000 0.429 54 V N -0.598 119.312 119.914 -0.006 0.000 2.878 54 V HA 0.232 4.363 4.120 0.018 0.000 0.250 54 V C 1.471 177.556 176.094 -0.014 0.000 1.075 54 V CA 0.480 62.782 62.300 0.004 0.000 1.096 54 V CB -0.381 31.448 31.823 0.009 0.000 0.724 54 V HN 0.436 nan 8.190 nan 0.000 0.467 55 M N 1.335 120.923 119.600 -0.021 0.000 2.383 55 M HA 0.201 4.692 4.480 0.018 0.000 0.337 55 M C 1.160 177.442 176.300 -0.030 0.000 1.422 55 M CA 0.145 55.430 55.300 -0.025 0.000 1.333 55 M CB 0.692 33.275 32.600 -0.028 0.000 1.488 55 M HN 0.317 nan 8.290 nan 0.000 0.454 56 E N 1.354 121.538 120.200 -0.027 0.000 2.070 56 E HA -0.247 4.114 4.350 0.018 0.000 0.197 56 E C 0.925 177.507 176.600 -0.030 0.000 1.004 56 E CA 1.639 58.022 56.400 -0.029 0.000 0.805 56 E CB 0.242 29.928 29.700 -0.023 0.000 0.744 56 E HN 0.686 nan 8.360 nan 0.000 0.451 57 D N 0.091 120.475 120.400 -0.026 0.000 2.077 57 D HA -0.143 4.508 4.640 0.018 0.000 0.196 57 D C 1.795 178.077 176.300 -0.030 0.000 0.986 57 D CA 1.014 54.999 54.000 -0.025 0.000 0.829 57 D CB -0.310 40.478 40.800 -0.020 0.000 0.983 57 D HN -0.014 nan 8.370 nan 0.000 0.453 58 K N 0.249 120.630 120.400 -0.031 0.000 2.049 58 K HA -0.241 4.090 4.320 0.018 0.000 0.219 58 K C 2.036 178.612 176.600 -0.041 0.000 1.056 58 K CA 1.255 57.521 56.287 -0.036 0.000 0.946 58 K CB -0.493 31.983 32.500 -0.041 0.000 0.723 58 K HN -0.013 nan 8.250 nan 0.000 0.453 59 L N 1.796 122.993 121.223 -0.044 0.000 1.978 59 L HA -0.271 4.080 4.340 0.018 0.000 0.218 59 L C 2.249 179.087 176.870 -0.052 0.000 1.075 59 L CA 2.153 56.963 54.840 -0.051 0.000 0.767 59 L CB -0.889 41.137 42.059 -0.054 0.000 0.890 59 L HN 0.298 nan 8.230 nan 0.000 0.434 60 K N -1.285 119.087 120.400 -0.048 0.000 2.057 60 K HA -0.148 4.183 4.320 0.018 0.000 0.207 60 K C 1.932 178.497 176.600 -0.059 0.000 1.049 60 K CA 1.374 57.631 56.287 -0.049 0.000 0.931 60 K CB -0.549 31.928 32.500 -0.038 0.000 0.714 60 K HN 0.542 nan 8.250 nan 0.000 0.440 61 G N 1.308 110.078 108.800 -0.051 0.000 2.453 61 G HA2 -0.243 3.728 3.960 0.018 0.000 0.215 61 G HA3 -0.243 3.728 3.960 0.018 0.000 0.215 61 G C 1.266 176.127 174.900 -0.065 0.000 1.201 61 G CA 0.591 45.659 45.100 -0.053 0.000 0.784 61 G HN 0.295 nan 8.290 nan 0.000 0.545 62 E N 0.062 120.231 120.200 -0.053 0.000 2.085 62 E HA -0.171 4.190 4.350 0.018 0.000 0.194 62 E C 2.342 178.905 176.600 -0.063 0.000 0.994 62 E CA 0.872 57.243 56.400 -0.048 0.000 0.801 62 E CB -0.473 29.203 29.700 -0.040 0.000 0.743 62 E HN 0.514 nan 8.360 nan 0.000 0.453 63 M N -0.069 119.489 119.600 -0.070 0.000 2.065 63 M HA -0.203 4.288 4.480 0.018 0.000 0.259 63 M C 2.274 178.501 176.300 -0.120 0.000 1.069 63 M CA 1.551 56.805 55.300 -0.077 0.000 1.110 63 M CB -0.071 32.488 32.600 -0.069 0.000 1.328 63 M HN 0.065 nan 8.290 nan 0.000 0.405 64 M N -0.330 119.170 119.600 -0.167 0.000 2.117 64 M HA -0.227 4.264 4.480 0.018 0.000 0.262 64 M C 1.776 177.770 176.300 -0.510 0.000 1.065 64 M CA 1.720 56.817 55.300 -0.338 0.000 1.114 64 M CB -0.818 31.577 32.600 -0.343 0.000 1.361 64 M HN 0.271 nan 8.290 nan 0.000 0.408 65 D N 0.858 121.090 120.400 -0.280 0.000 2.092 65 D HA -0.137 4.514 4.640 0.018 0.000 0.193 65 D C 2.005 178.258 176.300 -0.078 0.000 0.994 65 D CA 1.336 55.240 54.000 -0.161 0.000 0.828 65 D CB -0.136 40.637 40.800 -0.045 0.000 0.963 65 D HN 0.263 nan 8.370 nan 0.000 0.450 66 L N 0.149 121.338 121.223 -0.057 0.000 2.012 66 L HA -0.213 4.138 4.340 0.018 0.000 0.210 66 L C 2.650 179.520 176.870 -0.001 0.000 1.073 66 L CA 1.265 56.103 54.840 -0.003 0.000 0.748 66 L CB -0.397 41.657 42.059 -0.008 0.000 0.891 66 L HN 0.170 nan 8.230 nan 0.000 0.431 67 Q N -0.966 118.802 119.800 -0.054 0.000 2.124 67 Q HA -0.231 4.120 4.340 0.018 0.000 0.202 67 Q C 1.877 177.932 176.000 0.093 0.000 0.977 67 Q CA 1.528 57.324 55.803 -0.012 0.000 0.850 67 Q CB -0.217 28.497 28.738 -0.040 0.000 0.901 67 Q HN 0.673 nan 8.270 nan 0.000 0.429 68 H N -1.454 117.631 119.070 0.024 0.000 2.546 68 H HA 0.004 4.570 4.556 0.017 0.000 0.277 68 H C 1.646 177.012 175.328 0.064 0.000 1.004 68 H CA 0.188 56.255 56.048 0.031 0.000 1.231 68 H CB 0.228 30.017 29.762 0.046 0.000 1.382 68 H HN 0.294 nan 8.280 nan 0.000 0.580 69 G N -0.772 108.154 108.800 0.211 0.000 3.233 69 G HA2 -0.054 3.917 3.960 0.018 0.000 0.234 69 G HA3 -0.054 3.917 3.960 0.018 0.000 0.234 69 G C 1.359 176.341 174.900 0.135 0.000 1.137 69 G CA -0.087 45.180 45.100 0.278 0.000 0.763 69 G HN 0.167 nan 8.290 nan 0.000 0.549 70 S N 0.648 116.374 115.700 0.043 0.000 2.390 70 S HA -0.262 4.219 4.470 0.018 0.000 0.234 70 S C 2.231 176.760 174.600 -0.119 0.000 1.063 70 S CA 1.666 59.855 58.200 -0.018 0.000 1.108 70 S CB -0.342 62.836 63.200 -0.036 0.000 0.975 70 S HN 0.379 nan 8.310 nan 0.000 0.442 71 L N 0.642 121.679 121.223 -0.310 0.000 2.151 71 L HA -0.151 4.200 4.340 0.018 0.000 0.215 71 L C 1.378 177.979 176.870 -0.448 0.000 1.084 71 L CA 1.851 56.384 54.840 -0.511 0.000 0.764 71 L CB -0.509 41.034 42.059 -0.859 0.000 0.891 71 L HN 0.381 nan 8.230 nan 0.000 0.435 72 F N -1.605 118.355 119.950 0.017 0.000 2.693 72 F HA 0.276 4.809 4.527 0.009 0.000 0.303 72 F C 0.712 176.520 175.800 0.014 0.000 1.097 72 F CA -0.470 57.538 58.000 0.014 0.000 1.330 72 F CB -0.200 38.808 39.000 0.013 0.000 1.067 72 F HN -0.094 nan 8.300 nan 0.000 0.565 73 L N -0.014 121.285 121.223 0.126 0.000 2.260 73 L HA 0.621 4.972 4.340 0.018 0.000 0.265 73 L C 0.522 177.419 176.870 0.045 0.000 1.015 73 L CA -1.165 53.726 54.840 0.086 0.000 0.826 73 L CB 1.247 43.352 42.059 0.077 0.000 1.373 73 L HN -0.181 nan 8.230 nan 0.000 0.450 74 R N 0.042 120.566 120.500 0.041 0.000 2.734 74 R HA 0.274 4.625 4.340 0.018 0.000 0.395 74 R C -1.075 175.242 176.300 0.029 0.000 1.096 74 R CA -0.199 55.919 56.100 0.029 0.000 1.071 74 R CB 0.635 30.954 30.300 0.032 0.000 1.348 74 R HN 0.443 nan 8.270 nan 0.000 0.600 75 T N 2.760 117.329 114.554 0.026 0.000 3.064 75 T HA 0.196 4.557 4.350 0.018 0.000 0.367 75 T C -1.364 173.341 174.700 0.009 0.000 1.202 75 T CA -0.959 61.156 62.100 0.024 0.000 1.133 75 T CB 2.090 70.976 68.868 0.030 0.000 1.074 75 T HN 0.059 nan 8.240 nan 0.000 0.519 76 P HA -0.063 nan 4.420 nan 0.000 0.219 76 P C -0.116 177.158 177.300 -0.044 0.000 1.146 76 P CA 0.850 63.933 63.100 -0.028 0.000 0.808 76 P CB 0.413 32.087 31.700 -0.044 0.000 0.779 77 K N 0.679 121.057 120.400 -0.036 0.000 2.413 77 K HA 0.545 4.876 4.320 0.018 0.000 0.257 77 K C -0.349 176.244 176.600 -0.011 0.000 0.946 77 K CA -0.615 55.649 56.287 -0.039 0.000 0.823 77 K CB 2.322 34.791 32.500 -0.051 0.000 1.109 77 K HN 0.086 nan 8.250 nan 0.000 0.427 78 I N 2.811 123.370 120.570 -0.017 0.000 2.439 78 I HA 0.293 4.473 4.170 0.018 0.000 0.285 78 I C -0.346 175.755 176.117 -0.026 0.000 1.021 78 I CA -1.174 60.116 61.300 -0.016 0.000 1.091 78 I CB 2.032 40.023 38.000 -0.015 0.000 1.242 78 I HN 0.327 nan 8.210 nan 0.000 0.439 79 V N 2.948 122.845 119.914 -0.029 0.000 3.007 79 V HA 0.960 5.091 4.120 0.018 0.000 0.311 79 V C -0.437 175.624 176.094 -0.055 0.000 1.120 79 V CA -0.325 61.951 62.300 -0.040 0.000 0.980 79 V CB 2.065 33.867 31.823 -0.034 0.000 1.033 79 V HN 0.787 nan 8.190 nan 0.000 0.429 80 S N 1.386 117.047 115.700 -0.066 0.000 2.638 80 S HA 1.064 5.545 4.470 0.018 0.000 0.274 80 S C -0.179 174.362 174.600 -0.099 0.000 1.157 80 S CA -0.193 57.955 58.200 -0.087 0.000 0.826 80 S CB 1.497 64.650 63.200 -0.078 0.000 1.139 80 S HN 2.500 nan 8.310 nan 0.000 0.474 84 D N 0.456 120.801 120.400 -0.092 0.000 2.178 84 D HA -0.037 4.614 4.640 0.018 0.000 0.202 84 D C 0.075 176.353 176.300 -0.036 0.000 0.974 84 D CA 1.499 55.486 54.000 -0.022 0.000 0.841 84 D CB -0.006 40.764 40.800 -0.049 0.000 0.953 84 D HN 0.313 nan 8.370 nan 0.000 0.478 85 Y N -1.419 118.780 120.300 -0.169 0.000 4.174 85 Y HA -0.370 4.191 4.550 0.018 0.000 0.342 85 Y C 1.605 177.090 175.900 -0.691 0.000 1.178 85 Y CA 0.903 58.833 58.100 -0.283 0.000 1.879 85 Y CB -1.908 36.456 38.460 -0.159 0.000 0.896 85 Y HN 0.173 nan 8.280 nan 0.000 0.429 86 N N 1.996 120.334 118.700 -0.603 0.000 2.289 86 N HA -0.106 4.645 4.740 0.018 0.000 0.184 86 N C 1.508 176.782 175.510 -0.394 0.000 1.016 86 N CA 1.878 54.488 53.050 -0.734 0.000 0.872 86 N CB -0.948 37.341 38.487 -0.330 0.000 0.973 86 N HN 0.596 nan 8.380 nan 0.000 0.433 87 V N -2.925 116.826 119.914 -0.271 0.000 3.217 87 V HA 0.078 4.209 4.120 0.018 0.000 0.264 87 V C 1.681 177.702 176.094 -0.121 0.000 1.135 87 V CA 1.359 63.560 62.300 -0.165 0.000 1.142 87 V CB -1.001 30.732 31.823 -0.151 0.000 0.754 87 V HN 0.158 nan 8.190 nan 0.000 0.484 88 T N 0.996 115.475 114.554 -0.125 0.000 3.107 88 T HA 0.486 4.847 4.350 0.018 0.000 0.249 88 T C 1.015 175.729 174.700 0.024 0.000 1.096 88 T CA 0.578 62.656 62.100 -0.036 0.000 1.012 88 T CB -0.229 68.642 68.868 0.006 0.000 0.977 88 T HN 0.777 nan 8.240 nan 0.000 0.527 89 A N 1.931 124.753 122.820 0.004 0.000 2.540 89 A HA 0.276 4.607 4.320 0.018 0.000 0.239 89 A C 0.692 178.306 177.584 0.050 0.000 1.061 89 A CA -0.018 52.070 52.037 0.085 0.000 0.758 89 A CB -0.580 18.475 19.000 0.092 0.000 0.991 89 A HN 0.703 nan 8.150 nan 0.000 0.502 90 N N 0.389 119.130 118.700 0.068 0.000 2.747 90 N HA -0.147 4.604 4.740 0.018 0.000 0.249 90 N C -0.282 175.244 175.510 0.027 0.000 1.107 90 N CA 0.586 53.656 53.050 0.033 0.000 0.707 90 N CB -1.448 37.036 38.487 -0.005 0.000 1.054 90 N HN 0.531 nan 8.380 nan 0.000 0.555 91 S N -0.089 115.640 115.700 0.048 0.000 2.549 91 S HA 0.147 4.628 4.470 0.018 0.000 0.279 91 S C 1.529 176.157 174.600 0.048 0.000 1.321 91 S CA -0.492 57.735 58.200 0.046 0.000 1.054 91 S CB 1.197 64.431 63.200 0.058 0.000 0.899 91 S HN 0.228 nan 8.310 nan 0.000 0.497 92 R N 0.663 121.189 120.500 0.043 0.000 2.100 92 R HA 0.157 4.508 4.340 0.018 0.000 0.220 92 R C 0.173 176.502 176.300 0.049 0.000 1.091 92 R CA 0.611 56.736 56.100 0.042 0.000 0.986 92 R CB -0.094 30.231 30.300 0.042 0.000 0.888 92 R HN 0.464 nan 8.270 nan 0.000 0.444 93 L N -0.143 121.111 121.223 0.052 0.000 2.388 93 L HA 0.497 4.848 4.340 0.018 0.000 0.264 93 L C -1.325 175.580 176.870 0.059 0.000 0.998 93 L CA -0.951 53.923 54.840 0.057 0.000 0.817 93 L CB 2.472 44.559 42.059 0.047 0.000 1.338 93 L HN -0.198 nan 8.230 nan 0.000 0.414 94 V N 4.602 124.557 119.914 0.068 0.000 2.623 94 V HA 0.652 4.783 4.120 0.018 0.000 0.304 94 V C -1.470 174.649 176.094 0.043 0.000 1.054 94 V CA -0.411 61.921 62.300 0.052 0.000 0.882 94 V CB 2.056 33.913 31.823 0.058 0.000 1.002 94 V HN 0.571 nan 8.190 nan 0.000 0.424 95 V N 7.917 127.849 119.914 0.031 0.000 2.348 95 V HA 0.493 4.624 4.120 0.018 0.000 0.270 95 V C 0.086 176.192 176.094 0.020 0.000 1.037 95 V CA -0.132 62.185 62.300 0.028 0.000 0.872 95 V CB 0.928 32.765 31.823 0.022 0.000 1.002 95 V HN 0.782 nan 8.190 nan 0.000 0.464 96 I N 4.882 125.468 120.570 0.027 0.000 2.328 96 I HA 0.332 4.513 4.170 0.018 0.000 0.287 96 I C 1.069 177.238 176.117 0.088 0.000 1.012 96 I CA 0.088 61.402 61.300 0.024 0.000 1.195 96 I CB 1.870 39.834 38.000 -0.059 0.000 1.350 96 I HN 0.748 nan 8.210 nan 0.000 0.464 97 T N 1.759 116.352 114.554 0.065 0.000 3.040 97 T HA 0.416 4.777 4.350 0.018 0.000 0.266 97 T C 0.727 175.472 174.700 0.076 0.000 1.005 97 T CA -0.189 61.949 62.100 0.063 0.000 0.906 97 T CB 0.281 69.160 68.868 0.017 0.000 1.082 97 T HN 0.482 nan 8.240 nan 0.000 0.531 98 A N 0.744 123.624 122.820 0.099 0.000 2.531 98 A HA 0.631 4.962 4.320 0.018 0.000 0.236 98 A C 1.133 178.807 177.584 0.150 0.000 1.062 98 A CA 0.571 52.675 52.037 0.111 0.000 0.760 98 A CB -0.893 18.185 19.000 0.131 0.000 0.995 98 A HN 1.699 nan 8.150 nan 0.000 0.501 99 G N -0.542 108.311 108.800 0.089 0.000 2.353 99 G HA2 0.522 4.492 3.960 0.018 0.000 0.615 99 G HA3 0.522 4.492 3.960 0.018 0.000 0.615 99 G C -0.099 174.813 174.900 0.021 0.000 1.280 99 G CA -0.253 44.885 45.100 0.063 0.000 1.000 99 G HN 2.209 nan 8.290 nan 0.000 0.516 100 A N -0.171 122.655 122.820 0.010 0.000 2.462 100 A HA 0.711 5.042 4.320 0.018 0.000 0.243 100 A C 0.931 178.513 177.584 -0.004 0.000 1.076 100 A CA 1.237 53.273 52.037 -0.002 0.000 0.773 100 A CB 0.084 19.081 19.000 -0.006 0.000 1.010 100 A HN 1.402 nan 8.150 nan 0.000 0.493 101 R N 1.405 121.903 120.500 -0.003 0.000 2.875 101 R HA 0.569 4.920 4.340 0.018 0.000 0.251 101 R C -0.695 175.613 176.300 0.014 0.000 1.123 101 R CA -0.948 55.155 56.100 0.005 0.000 1.064 101 R CB 0.426 30.731 30.300 0.008 0.000 1.205 101 R HN 0.708 nan 8.270 nan 0.000 0.503 102 Q N 0.719 120.532 119.800 0.023 0.000 2.392 102 Q HA 0.047 4.398 4.340 0.018 0.000 0.262 102 Q C -0.395 175.633 176.000 0.047 0.000 1.003 102 Q CA 0.232 56.058 55.803 0.038 0.000 0.888 102 Q CB 0.773 29.540 28.738 0.049 0.000 1.260 102 Q HN 0.378 nan 8.270 nan 0.000 0.435 106 G N 3.365 112.208 108.800 0.071 0.000 2.184 106 G HA2 -0.318 3.653 3.960 0.018 0.000 0.264 106 G HA3 -0.318 3.653 3.960 0.018 0.000 0.264 106 G C 0.099 174.999 174.900 -0.000 0.000 0.975 106 G CA 0.617 45.706 45.100 -0.018 0.000 0.642 106 G HN 0.492 nan 8.290 nan 0.000 0.536 107 E N 0.851 121.109 120.200 0.097 0.000 2.227 107 E HA 0.537 4.898 4.350 0.018 0.000 0.282 107 E C 0.643 177.358 176.600 0.191 0.000 1.015 107 E CA 0.010 56.467 56.400 0.095 0.000 0.823 107 E CB 0.752 30.493 29.700 0.069 0.000 1.081 107 E HN 0.212 nan 8.360 nan 0.000 0.396 108 S N 3.031 118.804 115.700 0.122 0.000 2.576 108 S HA 0.079 4.560 4.470 0.018 0.000 0.276 108 S C 0.965 175.616 174.600 0.084 0.000 1.339 108 S CA -0.148 58.138 58.200 0.144 0.000 1.039 108 S CB 0.705 63.947 63.200 0.069 0.000 0.902 108 S HN 0.614 nan 8.310 nan 0.000 0.516 109 R N 2.845 123.373 120.500 0.048 0.000 2.148 109 R HA 0.066 4.417 4.340 0.018 0.000 0.227 109 R C 1.971 178.270 176.300 -0.001 0.000 1.103 109 R CA 1.167 57.269 56.100 0.003 0.000 0.983 109 R CB -0.399 29.885 30.300 -0.026 0.000 0.874 109 R HN 0.635 nan 8.270 nan 0.000 0.451 110 L N 0.917 122.142 121.223 0.003 0.000 2.187 110 L HA -0.189 4.162 4.340 0.018 0.000 0.213 110 L C 1.371 178.232 176.870 -0.015 0.000 1.100 110 L CA 0.952 55.787 54.840 -0.009 0.000 0.765 110 L CB -0.496 41.562 42.059 -0.002 0.000 0.904 110 L HN 0.209 nan 8.230 nan 0.000 0.437 111 N N 0.248 118.946 118.700 -0.004 0.000 2.364 111 N HA -0.106 4.645 4.740 0.018 0.000 0.183 111 N C 1.676 177.177 175.510 -0.015 0.000 1.022 111 N CA 0.983 54.028 53.050 -0.007 0.000 0.883 111 N CB -0.236 38.253 38.487 0.003 0.000 0.965 111 N HN 0.344 nan 8.380 nan 0.000 0.438 112 L N -0.589 120.622 121.223 -0.021 0.000 2.554 112 L HA 0.094 4.444 4.340 0.018 0.000 0.226 112 L C 2.036 178.872 176.870 -0.056 0.000 1.137 112 L CA -0.015 54.806 54.840 -0.032 0.000 0.863 112 L CB -0.265 41.774 42.059 -0.032 0.000 0.985 112 L HN -0.047 nan 8.230 nan 0.000 0.451 113 V N 0.391 120.267 119.914 -0.062 0.000 2.252 113 V HA -0.396 3.735 4.120 0.018 0.000 0.249 113 V C 2.569 178.611 176.094 -0.087 0.000 1.056 113 V CA 2.203 64.449 62.300 -0.090 0.000 1.022 113 V CB -0.010 31.767 31.823 -0.076 0.000 0.641 113 V HN 0.522 nan 8.190 nan 0.000 0.445 114 Q N -0.615 119.156 119.800 -0.050 0.000 2.061 114 Q HA -0.228 4.123 4.340 0.018 0.000 0.204 114 Q C 2.338 178.322 176.000 -0.027 0.000 0.984 114 Q CA 2.355 58.142 55.803 -0.027 0.000 0.846 114 Q CB -0.246 28.483 28.738 -0.014 0.000 0.902 114 Q HN 0.529 nan 8.270 nan 0.000 0.421 115 R N -0.370 120.112 120.500 -0.029 0.000 2.115 115 R HA 0.022 4.372 4.340 0.018 0.000 0.226 115 R C 1.559 177.847 176.300 -0.021 0.000 1.100 115 R CA 1.347 57.437 56.100 -0.018 0.000 0.980 115 R CB -0.093 30.199 30.300 -0.013 0.000 0.875 115 R HN 0.359 nan 8.270 nan 0.000 0.445 116 N N -0.791 117.867 118.700 -0.071 0.000 2.333 116 N HA -0.063 4.688 4.740 0.018 0.000 0.178 116 N C 1.319 176.731 175.510 -0.164 0.000 1.018 116 N CA 0.610 53.589 53.050 -0.119 0.000 0.882 116 N CB 0.288 38.662 38.487 -0.188 0.000 0.984 116 N HN -0.062 nan 8.380 nan 0.000 0.434 117 V N 1.988 121.797 119.914 -0.174 0.000 2.343 117 V HA -0.225 3.906 4.120 0.018 0.000 0.247 117 V C 1.830 177.935 176.094 0.019 0.000 1.051 117 V CA 1.415 63.630 62.300 -0.142 0.000 1.036 117 V CB -0.523 31.212 31.823 -0.147 0.000 0.654 117 V HN 0.384 nan 8.190 nan 0.000 0.451 118 N N 0.512 119.233 118.700 0.035 0.000 2.149 118 N HA -0.153 4.598 4.740 0.018 0.000 0.188 118 N C 1.832 177.414 175.510 0.121 0.000 1.019 118 N CA 2.063 55.157 53.050 0.074 0.000 0.857 118 N CB -0.296 38.219 38.487 0.047 0.000 0.997 118 N HN 0.758 nan 8.380 nan 0.000 0.426 119 I N -2.611 118.050 120.570 0.151 0.000 2.584 119 I HA 0.006 4.187 4.170 0.018 0.000 0.255 119 I C 1.692 178.002 176.117 0.321 0.000 1.145 119 I CA 0.947 62.381 61.300 0.223 0.000 1.462 119 I CB -0.434 37.688 38.000 0.203 0.000 1.102 119 I HN -0.266 nan 8.210 nan 0.000 0.433 120 F N 2.095 122.055 119.950 0.017 0.000 2.216 120 F HA -0.053 4.485 4.527 0.018 0.000 0.300 120 F C 2.378 178.163 175.800 -0.025 0.000 1.085 120 F CA 1.086 59.071 58.000 -0.024 0.000 1.326 120 F CB -0.764 38.186 39.000 -0.084 0.000 1.027 120 F HN 0.061 nan 8.300 nan 0.000 0.497 121 K N -1.196 119.319 120.400 0.191 0.000 2.097 121 K HA -0.211 4.120 4.320 0.018 0.000 0.206 121 K C 2.094 178.766 176.600 0.120 0.000 1.049 121 K CA 1.529 57.895 56.287 0.132 0.000 0.933 121 K CB -0.491 32.097 32.500 0.146 0.000 0.717 121 K HN 0.271 nan 8.250 nan 0.000 0.442 122 F N 1.486 121.428 119.950 -0.013 0.000 2.317 122 F HA 0.019 4.557 4.527 0.018 0.000 0.290 122 F C 1.948 177.658 175.800 -0.151 0.000 1.075 122 F CA 0.348 58.313 58.000 -0.059 0.000 1.380 122 F CB -0.062 38.926 39.000 -0.020 0.000 1.093 122 F HN -0.109 nan 8.300 nan 0.000 0.524 123 I N -1.012 119.490 120.570 -0.112 0.000 2.252 123 I HA -0.188 3.993 4.170 0.018 0.000 0.245 123 I C 1.977 177.801 176.117 -0.488 0.000 1.102 123 I CA 1.272 62.360 61.300 -0.352 0.000 1.385 123 I CB -0.767 37.135 38.000 -0.164 0.000 1.064 123 I HN -0.005 nan 8.210 nan 0.000 0.414 124 I N 2.170 122.502 120.570 -0.397 0.000 2.127 124 I HA -0.137 4.044 4.170 0.018 0.000 0.241 124 I C 0.141 176.027 176.117 -0.385 0.000 1.075 124 I CA 1.863 62.931 61.300 -0.387 0.000 1.334 124 I CB -3.254 34.553 38.000 -0.321 0.000 1.040 124 I HN 0.291 nan 8.210 nan 0.000 0.405 125 P HA -0.144 nan 4.420 nan 0.000 0.219 125 P C 1.149 178.210 177.300 -0.398 0.000 1.146 125 P CA 1.629 64.528 63.100 -0.336 0.000 0.808 125 P CB -0.258 31.278 31.700 -0.274 0.000 0.779 126 N N -0.671 117.673 118.700 -0.593 0.000 2.331 126 N HA 0.013 4.764 4.740 0.018 0.000 0.180 126 N C 1.839 177.123 175.510 -0.376 0.000 1.019 126 N CA 0.619 53.282 53.050 -0.644 0.000 0.881 126 N CB -0.488 37.226 38.487 -1.288 0.000 0.972 126 N HN 0.166 nan 8.380 nan 0.000 0.435 127 I N -0.747 119.603 120.570 -0.366 0.000 2.235 127 I HA -0.147 4.034 4.170 0.018 0.000 0.241 127 I C 1.809 177.902 176.117 -0.040 0.000 1.085 127 I CA 0.551 61.789 61.300 -0.102 0.000 1.378 127 I CB -0.157 37.772 38.000 -0.118 0.000 1.076 127 I HN -0.069 nan 8.210 nan 0.000 0.415 128 V N 1.232 121.053 119.914 -0.155 0.000 2.453 128 V HA -0.329 3.801 4.120 0.018 0.000 0.252 128 V C 2.524 178.583 176.094 -0.059 0.000 1.068 128 V CA 1.793 64.007 62.300 -0.143 0.000 1.070 128 V CB -0.686 30.918 31.823 -0.364 0.000 0.664 128 V HN 0.385 nan 8.190 nan 0.000 0.461 129 K N -1.017 119.296 120.400 -0.146 0.000 2.103 129 K HA -0.118 4.213 4.320 0.018 0.000 0.204 129 K C 1.880 178.305 176.600 -0.292 0.000 1.052 129 K CA 1.569 57.704 56.287 -0.254 0.000 0.945 129 K CB -0.074 32.166 32.500 -0.434 0.000 0.722 129 K HN 0.571 nan 8.250 nan 0.000 0.443 130 Y N -0.131 120.160 120.300 -0.014 0.000 2.462 130 Y HA 0.173 4.734 4.550 0.018 0.000 0.261 130 Y C 0.492 176.411 175.900 0.031 0.000 1.146 130 Y CA -0.299 57.809 58.100 0.013 0.000 1.283 130 Y CB 0.969 39.447 38.460 0.031 0.000 1.090 130 Y HN -0.176 nan 8.280 nan 0.000 0.526 131 S N -0.995 114.805 115.700 0.166 0.000 2.564 131 S HA 0.125 4.605 4.470 0.018 0.000 0.274 131 S C 0.129 174.822 174.600 0.156 0.000 1.124 131 S CA -1.131 57.152 58.200 0.139 0.000 0.869 131 S CB 1.383 64.669 63.200 0.144 0.000 1.105 131 S HN 0.220 nan 8.310 nan 0.000 0.472 132 N N 0.489 119.185 118.700 -0.006 0.000 1.842 132 N HA -0.243 4.508 4.740 0.018 0.000 0.226 132 N C 0.694 176.151 175.510 -0.088 0.000 1.400 132 N CA 1.256 54.243 53.050 -0.105 0.000 0.833 132 N CB -1.026 37.431 38.487 -0.049 0.000 1.340 132 N HN 0.729 nan 8.380 nan 0.000 0.661 133 C N -1.268 118.041 119.300 0.016 0.000 2.705 133 C HA 0.470 4.941 4.460 0.018 0.000 0.365 133 C C 0.674 175.696 174.990 0.052 0.000 1.353 133 C CA -1.294 57.765 59.018 0.069 0.000 2.339 133 C CB 0.762 28.587 27.740 0.142 0.000 2.576 133 C HN 0.155 nan 8.230 nan 0.000 0.716 134 K N 1.114 121.564 120.400 0.083 0.000 2.185 134 K HA 0.643 4.974 4.320 0.018 0.000 0.269 134 K C -0.604 176.094 176.600 0.163 0.000 0.987 134 K CA -0.141 56.208 56.287 0.102 0.000 0.865 134 K CB 0.976 33.516 32.500 0.066 0.000 1.090 134 K HN 0.692 nan 8.250 nan 0.000 0.450 135 L N 3.996 125.350 121.223 0.217 0.000 2.272 135 L HA 0.403 4.754 4.340 0.018 0.000 0.289 135 L C -0.915 176.034 176.870 0.132 0.000 1.032 135 L CA -1.190 53.752 54.840 0.170 0.000 0.810 135 L CB 1.060 43.232 42.059 0.187 0.000 1.205 135 L HN 0.336 nan 8.230 nan 0.000 0.422 136 L N 5.729 127.008 121.223 0.092 0.000 2.277 136 L HA 0.397 4.748 4.340 0.018 0.000 0.284 136 L C -0.476 176.443 176.870 0.081 0.000 1.028 136 L CA -0.219 54.667 54.840 0.078 0.000 0.835 136 L CB 1.479 43.568 42.059 0.050 0.000 1.215 136 L HN 0.198 nan 8.230 nan 0.000 0.425 137 V N 6.689 126.668 119.914 0.110 0.000 2.385 137 V HA 0.227 4.358 4.120 0.018 0.000 0.269 137 V C 0.783 176.941 176.094 0.108 0.000 1.043 137 V CA -0.178 62.214 62.300 0.153 0.000 0.906 137 V CB 1.194 33.144 31.823 0.213 0.000 0.995 137 V HN 0.708 nan 8.190 nan 0.000 0.467 138 V N 2.650 122.628 119.914 0.107 0.000 3.151 138 V HA 0.042 4.173 4.120 0.018 0.000 0.241 138 V C 1.196 177.325 176.094 0.058 0.000 1.173 138 V CA 0.357 62.686 62.300 0.049 0.000 1.154 138 V CB 0.439 32.278 31.823 0.026 0.000 0.898 138 V HN 0.818 nan 8.190 nan 0.000 0.473 139 S N 2.303 118.067 115.700 0.108 0.000 2.599 139 S HA -0.026 4.455 4.470 0.018 0.000 0.303 139 S C 0.182 174.778 174.600 -0.007 0.000 1.267 139 S CA 0.405 58.644 58.200 0.066 0.000 1.055 139 S CB -0.094 63.173 63.200 0.111 0.000 0.790 139 S HN 0.454 nan 8.310 nan 0.000 0.500 140 N N 2.647 121.338 118.700 -0.014 0.000 2.492 140 N HA 0.390 5.141 4.740 0.018 0.000 0.289 140 N C -2.733 172.735 175.510 -0.070 0.000 1.133 140 N CA -1.844 51.201 53.050 -0.008 0.000 0.961 140 N CB 0.834 39.338 38.487 0.029 0.000 1.186 140 N HN 0.251 nan 8.380 nan 0.000 0.493 141 P HA 0.003 nan 4.420 nan 0.000 0.275 141 P C 1.118 178.420 177.300 0.004 0.000 1.276 141 P CA -0.022 63.074 63.100 -0.007 0.000 0.782 141 P CB 0.739 32.428 31.700 -0.018 0.000 0.851 142 V N 3.763 123.720 119.914 0.073 0.000 2.380 142 V HA -0.268 3.863 4.120 0.018 0.000 0.251 142 V C 1.712 177.844 176.094 0.064 0.000 1.063 142 V CA 2.227 64.561 62.300 0.057 0.000 1.055 142 V CB -0.634 31.222 31.823 0.056 0.000 0.657 142 V HN 0.465 nan 8.190 nan 0.000 0.455 143 D N -0.089 120.370 120.400 0.099 0.000 2.084 143 D HA -0.153 4.498 4.640 0.018 0.000 0.194 143 D C 2.066 178.423 176.300 0.095 0.000 0.990 143 D CA 2.090 56.175 54.000 0.142 0.000 0.826 143 D CB -0.219 40.677 40.800 0.160 0.000 0.971 143 D HN 0.497 nan 8.370 nan 0.000 0.453 144 I N 0.753 121.343 120.570 0.035 0.000 2.252 144 I HA -0.200 3.981 4.170 0.018 0.000 0.245 144 I C 2.422 178.493 176.117 -0.077 0.000 1.102 144 I CA 0.768 62.062 61.300 -0.010 0.000 1.385 144 I CB -0.360 37.611 38.000 -0.047 0.000 1.064 144 I HN -0.050 nan 8.210 nan 0.000 0.414 145 L N 0.312 121.439 121.223 -0.159 0.000 2.376 145 L HA -0.093 4.258 4.340 0.018 0.000 0.219 145 L C 2.510 179.326 176.870 -0.090 0.000 1.133 145 L CA 0.895 55.554 54.840 -0.302 0.000 0.816 145 L CB -0.821 40.852 42.059 -0.644 0.000 0.933 145 L HN 0.260 nan 8.230 nan 0.000 0.449 146 T N -1.179 113.338 114.554 -0.062 0.000 2.732 146 T HA -0.225 4.136 4.350 0.018 0.000 0.261 146 T C 1.700 176.158 174.700 -0.403 0.000 1.040 146 T CA 1.324 63.380 62.100 -0.074 0.000 1.145 146 T CB -0.416 68.490 68.868 0.063 0.000 0.866 146 T HN 0.306 nan 8.240 nan 0.000 0.427 147 Y N 2.379 122.180 120.300 -0.831 0.000 2.097 147 Y HA -0.194 4.366 4.550 0.018 0.000 0.282 147 Y C 2.288 178.061 175.900 -0.212 0.000 1.152 147 Y CA 0.949 58.558 58.100 -0.819 0.000 1.136 147 Y CB -0.884 37.328 38.460 -0.413 0.000 0.975 147 Y HN -0.044 nan 8.280 nan 0.000 0.498 148 V N 0.953 120.679 119.914 -0.312 0.000 2.255 148 V HA -0.388 3.743 4.120 0.018 0.000 0.247 148 V C 2.777 178.727 176.094 -0.241 0.000 1.051 148 V CA 2.153 64.157 62.300 -0.493 0.000 1.018 148 V CB -1.737 29.773 31.823 -0.522 0.000 0.641 148 V HN 0.632 nan 8.190 nan 0.000 0.445 149 A N -0.875 121.929 122.820 -0.028 0.000 1.917 149 A HA -0.312 4.019 4.320 0.018 0.000 0.219 149 A C 1.922 179.492 177.584 -0.023 0.000 1.182 149 A CA 2.315 54.383 52.037 0.051 0.000 0.633 149 A CB -0.951 18.151 19.000 0.169 0.000 0.819 149 A HN 0.759 nan 8.150 nan 0.000 0.448 150 W N 0.755 121.944 121.300 -0.186 0.000 2.322 150 W HA -0.210 4.460 4.660 0.018 0.000 0.326 150 W C 2.086 178.532 176.519 -0.123 0.000 1.224 150 W CA 2.284 59.565 57.345 -0.106 0.000 1.257 150 W CB -0.685 28.724 29.460 -0.085 0.000 1.174 150 W HN 0.204 nan 8.180 nan 0.000 0.460 151 K N -0.038 120.111 120.400 -0.419 0.000 2.034 151 K HA -0.226 4.105 4.320 0.018 0.000 0.214 151 K C 1.875 178.289 176.600 -0.311 0.000 1.051 151 K CA 2.583 58.546 56.287 -0.539 0.000 0.931 151 K CB -0.892 31.408 32.500 -0.334 0.000 0.715 151 K HN 0.118 nan 8.250 nan 0.000 0.446 152 I N 0.717 121.181 120.570 -0.175 0.000 2.252 152 I HA -0.218 3.963 4.170 0.018 0.000 0.245 152 I C 2.201 178.188 176.117 -0.217 0.000 1.102 152 I CA 1.611 62.834 61.300 -0.128 0.000 1.385 152 I CB -1.668 36.279 38.000 -0.088 0.000 1.064 152 I HN 0.204 nan 8.210 nan 0.000 0.414 153 S N 0.785 116.310 115.700 -0.292 0.000 2.370 153 S HA -0.067 4.413 4.470 0.018 0.000 0.226 153 S C 1.985 176.395 174.600 -0.317 0.000 1.033 153 S CA 1.204 59.143 58.200 -0.434 0.000 1.011 153 S CB -0.965 61.825 63.200 -0.685 0.000 0.852 153 S HN 0.623 nan 8.310 nan 0.000 0.457 154 G N 0.509 109.165 108.800 -0.241 0.000 2.176 154 G HA2 -0.254 3.717 3.960 0.018 0.000 0.253 154 G HA3 -0.254 3.717 3.960 0.018 0.000 0.253 154 G C 0.100 175.078 174.900 0.131 0.000 0.979 154 G CA 0.081 45.115 45.100 -0.109 0.000 0.641 154 G HN 0.555 nan 8.290 nan 0.000 0.530 155 F N 2.289 122.240 119.950 0.001 0.000 2.450 155 F HA 0.321 4.858 4.527 0.017 0.000 0.339 155 F C -0.802 175.160 175.800 0.269 0.000 1.146 155 F CA -1.820 56.250 58.000 0.117 0.000 1.267 155 F CB 0.786 39.880 39.000 0.155 0.000 1.178 155 F HN -0.037 nan 8.300 nan 0.000 0.585 156 P HA 0.042 nan 4.420 nan 0.000 0.272 156 P C -0.448 177.091 177.300 0.397 0.000 1.223 156 P CA -0.336 62.974 63.100 0.350 0.000 0.784 156 P CB 0.669 32.465 31.700 0.159 0.000 0.923 157 K N 1.812 122.391 120.400 0.298 0.000 2.209 157 K HA -0.165 4.165 4.320 0.018 0.000 0.204 157 K C 1.394 178.040 176.600 0.077 0.000 1.048 157 K CA 1.388 57.710 56.287 0.059 0.000 0.940 157 K CB -0.729 31.641 32.500 -0.217 0.000 0.729 157 K HN 0.391 nan 8.250 nan 0.000 0.451 158 N N 1.887 120.632 118.700 0.074 0.000 2.205 158 N HA -0.217 4.534 4.740 0.018 0.000 0.186 158 N C 1.198 176.755 175.510 0.079 0.000 1.015 158 N CA 1.233 54.313 53.050 0.050 0.000 0.862 158 N CB -0.247 38.257 38.487 0.029 0.000 0.986 158 N HN 0.266 nan 8.380 nan 0.000 0.429 159 R N 0.256 120.824 120.500 0.113 0.000 2.515 159 R HA 0.322 4.673 4.340 0.018 0.000 0.294 159 R C -0.691 175.770 176.300 0.267 0.000 1.021 159 R CA -0.110 56.061 56.100 0.118 0.000 1.081 159 R CB 0.742 31.014 30.300 -0.048 0.000 1.263 159 R HN 0.007 nan 8.270 nan 0.000 0.557 160 V N 1.932 122.014 119.914 0.280 0.000 2.439 160 V HA 0.343 4.474 4.120 0.018 0.000 0.277 160 V C -0.559 175.697 176.094 0.269 0.000 1.008 160 V CA -0.734 61.752 62.300 0.310 0.000 0.846 160 V CB 1.476 33.536 31.823 0.395 0.000 1.031 160 V HN 0.123 nan 8.190 nan 0.000 0.441 161 I N 3.636 124.330 120.570 0.207 0.000 2.321 161 I HA 0.666 4.847 4.170 0.018 0.000 0.291 161 I C 1.017 177.228 176.117 0.158 0.000 0.998 161 I CA -0.048 61.355 61.300 0.170 0.000 1.227 161 I CB 1.638 39.707 38.000 0.115 0.000 1.368 161 I HN 0.621 nan 8.210 nan 0.000 0.466 162 G N 2.608 111.513 108.800 0.174 0.000 2.389 162 G HA2 0.320 4.291 3.960 0.018 0.000 0.317 162 G HA3 0.320 4.291 3.960 0.018 0.000 0.317 162 G C 0.894 175.837 174.900 0.073 0.000 1.137 162 G CA -0.192 44.986 45.100 0.130 0.000 0.870 162 G HN 0.712 nan 8.290 nan 0.000 0.496 163 S N 1.477 117.191 115.700 0.024 0.000 2.419 163 S HA 0.077 4.558 4.470 0.018 0.000 0.235 163 S C 2.005 176.571 174.600 -0.057 0.000 1.019 163 S CA 1.165 59.346 58.200 -0.031 0.000 0.982 163 S CB -0.860 62.300 63.200 -0.066 0.000 0.789 163 S HN 2.247 nan 8.310 nan 0.000 0.490 164 G N 0.854 109.619 108.800 -0.058 0.000 2.632 164 G HA2 -0.370 3.601 3.960 0.018 0.000 0.322 164 G HA3 -0.370 3.601 3.960 0.018 0.000 0.322 164 G C 0.763 175.628 174.900 -0.057 0.000 1.326 164 G CA 0.412 45.500 45.100 -0.020 0.000 0.986 164 G HN 0.924 nan 8.290 nan 0.000 0.541 165 C N 0.900 120.244 119.300 0.073 0.000 2.551 165 C HA 0.182 4.653 4.460 0.018 0.000 0.284 165 C C 2.395 177.430 174.990 0.075 0.000 1.329 165 C CA 0.526 59.607 59.018 0.106 0.000 1.683 165 C CB -2.001 25.817 27.740 0.129 0.000 1.730 165 C HN 0.741 nan 8.230 nan 0.000 0.591 166 N N 1.583 120.314 118.700 0.051 0.000 2.104 166 N HA -0.155 4.596 4.740 0.018 0.000 0.190 166 N C 1.543 177.067 175.510 0.024 0.000 1.024 166 N CA 1.383 54.462 53.050 0.047 0.000 0.853 166 N CB -0.188 38.320 38.487 0.035 0.000 1.008 166 N HN 0.425 nan 8.380 nan 0.000 0.424 167 L N 0.438 121.667 121.223 0.010 0.000 2.044 167 L HA 0.008 4.359 4.340 0.018 0.000 0.205 167 L C 1.092 178.003 176.870 0.069 0.000 1.075 167 L CA 1.858 56.712 54.840 0.024 0.000 0.747 167 L CB -0.818 41.237 42.059 -0.007 0.000 0.903 167 L HN 0.131 nan 8.230 nan 0.000 0.435 168 D N -1.099 119.361 120.400 0.101 0.000 2.178 168 D HA -0.134 4.517 4.640 0.018 0.000 0.202 168 D C 2.192 178.556 176.300 0.106 0.000 0.974 168 D CA 1.346 55.415 54.000 0.114 0.000 0.841 168 D CB -0.061 40.813 40.800 0.123 0.000 0.953 168 D HN 0.279 nan 8.370 nan 0.000 0.478 169 S N 0.149 115.892 115.700 0.072 0.000 2.387 169 S HA -0.069 4.412 4.470 0.018 0.000 0.226 169 S C 2.143 176.782 174.600 0.064 0.000 1.026 169 S CA 0.786 59.020 58.200 0.057 0.000 0.972 169 S CB -0.302 62.827 63.200 -0.118 0.000 0.814 169 S HN 0.364 nan 8.310 nan 0.000 0.477 170 A N 2.256 125.099 122.820 0.038 0.000 1.917 170 A HA -0.189 4.142 4.320 0.018 0.000 0.219 170 A C 2.169 179.822 177.584 0.115 0.000 1.182 170 A CA 1.541 53.607 52.037 0.047 0.000 0.633 170 A CB -0.486 18.536 19.000 0.036 0.000 0.819 170 A HN 0.438 nan 8.150 nan 0.000 0.448 171 R N -2.159 118.430 120.500 0.148 0.000 2.066 171 R HA -0.064 4.287 4.340 0.018 0.000 0.232 171 R C 2.050 178.523 176.300 0.289 0.000 1.131 171 R CA 1.383 57.607 56.100 0.207 0.000 0.955 171 R CB -0.575 29.824 30.300 0.164 0.000 0.851 171 R HN 0.514 nan 8.270 nan 0.000 0.432 172 F N 2.232 122.224 119.950 0.070 0.000 2.091 172 F HA -0.200 4.338 4.527 0.018 0.000 0.299 172 F C 2.122 177.956 175.800 0.055 0.000 1.103 172 F CA 1.577 59.614 58.000 0.062 0.000 1.228 172 F CB -0.275 38.731 39.000 0.010 0.000 0.984 172 F HN -0.141 nan 8.300 nan 0.000 0.477 173 R N -1.753 118.765 120.500 0.031 0.000 2.092 173 R HA -0.218 4.133 4.340 0.018 0.000 0.231 173 R C 2.157 178.429 176.300 -0.047 0.000 1.119 173 R CA 1.583 57.615 56.100 -0.114 0.000 0.970 173 R CB -0.973 29.257 30.300 -0.116 0.000 0.864 173 R HN 0.380 nan 8.270 nan 0.000 0.440 174 Y N 1.786 122.053 120.300 -0.055 0.000 2.049 174 Y HA -0.244 4.317 4.550 0.019 0.000 0.277 174 Y C 1.916 177.799 175.900 -0.028 0.000 1.143 174 Y CA 1.575 59.641 58.100 -0.057 0.000 1.115 174 Y CB -0.577 37.868 38.460 -0.026 0.000 0.975 174 Y HN -0.077 nan 8.280 nan 0.000 0.487 175 L N -0.585 120.484 121.223 -0.256 0.000 2.012 175 L HA -0.315 4.036 4.340 0.018 0.000 0.210 175 L C 2.667 179.443 176.870 -0.156 0.000 1.073 175 L CA 1.945 56.657 54.840 -0.213 0.000 0.748 175 L CB -0.633 41.459 42.059 0.055 0.000 0.891 175 L HN 0.336 nan 8.230 nan 0.000 0.431 176 M N -0.538 119.022 119.600 -0.067 0.000 2.108 176 M HA -0.155 4.336 4.480 0.018 0.000 0.261 176 M C 2.382 178.674 176.300 -0.013 0.000 1.066 176 M CA 1.904 57.228 55.300 0.040 0.000 1.107 176 M CB -1.048 31.507 32.600 -0.075 0.000 1.356 176 M HN 0.404 nan 8.290 nan 0.000 0.406 177 G N 0.433 109.158 108.800 -0.125 0.000 2.553 177 G HA2 -0.250 3.721 3.960 0.018 0.000 0.218 177 G HA3 -0.250 3.721 3.960 0.018 0.000 0.218 177 G C 1.372 176.175 174.900 -0.162 0.000 1.195 177 G CA 0.988 45.999 45.100 -0.148 0.000 0.779 177 G HN 0.397 nan 8.290 nan 0.000 0.577 178 E N 0.521 120.548 120.200 -0.289 0.000 2.070 178 E HA -0.149 4.212 4.350 0.018 0.000 0.197 178 E C 2.724 179.242 176.600 -0.136 0.000 1.004 178 E CA 1.022 57.273 56.400 -0.249 0.000 0.805 178 E CB -0.278 29.228 29.700 -0.323 0.000 0.744 178 E HN 0.401 nan 8.360 nan 0.000 0.451 179 R N -0.023 120.401 120.500 -0.127 0.000 2.070 179 R HA -0.094 4.257 4.340 0.018 0.000 0.233 179 R C 2.330 178.635 176.300 0.008 0.000 1.137 179 R CA 0.873 56.914 56.100 -0.098 0.000 0.945 179 R CB -0.282 29.886 30.300 -0.221 0.000 0.845 179 R HN 0.049 nan 8.270 nan 0.000 0.430 180 L N -0.663 120.602 121.223 0.071 0.000 2.395 180 L HA 0.168 4.519 4.340 0.018 0.000 0.218 180 L C 1.057 177.944 176.870 0.028 0.000 1.130 180 L CA 1.603 56.490 54.840 0.078 0.000 0.826 180 L CB -0.235 41.890 42.059 0.110 0.000 0.941 180 L HN 0.552 nan 8.230 nan 0.000 0.451 181 G N -0.335 108.465 108.800 0.001 0.000 2.149 181 G HA2 -0.171 3.800 3.960 0.018 0.000 0.235 181 G HA3 -0.171 3.800 3.960 0.018 0.000 0.235 181 G C 0.177 175.084 174.900 0.012 0.000 1.018 181 G CA 0.326 45.426 45.100 -0.001 0.000 0.728 181 G HN 0.560 nan 8.290 nan 0.000 0.508 182 V N -2.931 116.989 119.914 0.010 0.000 2.735 182 V HA 0.782 4.913 4.120 0.018 0.000 0.310 182 V C 0.752 176.862 176.094 0.026 0.000 1.061 182 V CA -1.517 60.803 62.300 0.035 0.000 0.913 182 V CB 1.808 33.648 31.823 0.030 0.000 1.005 182 V HN 0.484 nan 8.190 nan 0.000 0.428 183 H N 4.657 123.722 119.070 -0.009 0.000 3.016 183 H HA 0.121 4.689 4.556 0.019 0.000 0.345 183 H C -1.831 173.481 175.328 -0.026 0.000 1.066 183 H CA 0.131 56.179 56.048 0.001 0.000 1.390 183 H CB 1.913 31.676 29.762 0.002 0.000 1.344 183 H HN 0.550 nan 8.280 nan 0.000 0.605 184 P HA -0.188 nan 4.420 nan 0.000 0.216 184 P C 1.770 179.050 177.300 -0.033 0.000 1.150 184 P CA 0.638 63.677 63.100 -0.102 0.000 0.843 184 P CB 0.239 31.892 31.700 -0.079 0.000 0.787 185 L N -0.641 120.701 121.223 0.200 0.000 2.079 185 L HA -0.112 4.239 4.340 0.018 0.000 0.210 185 L C 1.818 178.630 176.870 -0.096 0.000 1.081 185 L CA 1.970 56.865 54.840 0.092 0.000 0.752 185 L CB -1.479 40.688 42.059 0.180 0.000 0.896 185 L HN -0.089 nan 8.230 nan 0.000 0.433 186 S N -2.274 113.388 115.700 -0.063 0.000 2.605 186 S HA 0.091 4.572 4.470 0.018 0.000 0.217 186 S C 0.526 174.970 174.600 -0.261 0.000 0.958 186 S CA -0.320 57.817 58.200 -0.104 0.000 0.919 186 S CB -0.332 62.884 63.200 0.027 0.000 0.780 186 S HN 0.314 nan 8.310 nan 0.000 0.507 187 C N 3.465 122.546 119.300 -0.366 0.000 2.298 187 C HA 0.498 4.969 4.460 0.018 0.000 0.323 187 C C 0.180 174.878 174.990 -0.485 0.000 1.284 187 C CA -1.145 57.691 59.018 -0.304 0.000 1.577 187 C CB -0.366 27.257 27.740 -0.195 0.000 2.249 187 C HN 0.483 nan 8.230 nan 0.000 0.497 188 H N 1.257 120.296 119.070 -0.053 0.000 2.463 188 H HA 0.714 5.281 4.556 0.017 0.000 0.332 188 H C 0.300 175.585 175.328 -0.073 0.000 1.127 188 H CA 0.156 56.180 56.048 -0.041 0.000 1.238 188 H CB 2.075 31.877 29.762 0.066 0.000 1.478 188 H HN 1.000 nan 8.280 nan 0.000 0.499 189 G N 1.758 110.527 108.800 -0.052 0.000 2.429 189 G HA2 0.235 4.206 3.960 0.018 0.000 0.300 189 G HA3 0.235 4.206 3.960 0.018 0.000 0.300 189 G C -2.326 172.507 174.900 -0.111 0.000 1.598 189 G CA -0.993 44.125 45.100 0.029 0.000 0.863 189 G HN 0.382 nan 8.290 nan 0.000 0.614 190 W N 1.205 122.649 121.300 0.241 0.000 2.702 190 W HA 0.709 5.380 4.660 0.020 0.000 0.331 190 W C -0.339 176.183 176.519 0.005 0.000 1.049 190 W CA -1.084 56.347 57.345 0.144 0.000 1.230 190 W CB 1.724 31.215 29.460 0.052 0.000 1.408 190 W HN 0.266 nan 8.180 nan 0.000 0.492 191 I N 5.063 125.708 120.570 0.125 0.000 2.328 191 I HA 0.271 4.451 4.170 0.018 0.000 0.287 191 I C -0.291 175.864 176.117 0.064 0.000 1.012 191 I CA -0.991 60.276 61.300 -0.054 0.000 1.195 191 I CB 0.085 38.021 38.000 -0.106 0.000 1.350 191 I HN 0.200 nan 8.210 nan 0.000 0.464 192 L N 4.285 125.517 121.223 0.014 0.000 2.347 192 L HA 0.941 5.292 4.340 0.018 0.000 0.268 192 L C 1.021 177.894 176.870 0.004 0.000 1.019 192 L CA 0.320 55.177 54.840 0.029 0.000 0.806 192 L CB 0.995 43.038 42.059 -0.028 0.000 1.339 192 L HN 0.860 nan 8.230 nan 0.000 0.463 193 G N -0.012 108.791 108.800 0.007 0.000 2.496 193 G HA2 -0.223 3.748 3.960 0.018 0.000 0.243 193 G HA3 -0.223 3.748 3.960 0.018 0.000 0.243 193 G C -0.114 174.825 174.900 0.065 0.000 1.176 193 G CA 0.062 45.173 45.100 0.018 0.000 0.940 193 G HN 0.734 nan 8.290 nan 0.000 0.573 194 E N 0.634 120.872 120.200 0.063 0.000 2.360 194 E HA 0.278 4.639 4.350 0.018 0.000 0.269 194 E C 0.148 176.807 176.600 0.098 0.000 1.022 194 E CA -0.213 56.236 56.400 0.083 0.000 0.887 194 E CB 0.269 30.001 29.700 0.053 0.000 0.990 194 E HN 0.629 nan 8.360 nan 0.000 0.426 195 H N 3.819 122.911 119.070 0.036 0.000 3.198 195 H HA 0.324 4.892 4.556 0.019 0.000 0.255 195 H C -0.137 175.192 175.328 0.002 0.000 1.729 195 H CA 0.967 57.026 56.048 0.020 0.000 1.495 195 H CB -0.417 29.358 29.762 0.021 0.000 1.807 195 H HN 0.612 nan 8.280 nan 0.000 0.554 196 G N 2.291 110.944 108.800 -0.244 0.000 2.392 196 G HA2 -0.087 3.884 3.960 0.018 0.000 0.260 196 G HA3 -0.087 3.884 3.960 0.018 0.000 0.260 196 G C -0.135 174.715 174.900 -0.085 0.000 1.226 196 G CA -0.186 44.777 45.100 -0.227 0.000 0.913 196 G HN 0.299 nan 8.290 nan 0.000 0.483 197 D N 0.496 120.888 120.400 -0.013 0.000 2.263 197 D HA -0.046 4.605 4.640 0.018 0.000 0.208 197 D C 2.539 178.855 176.300 0.028 0.000 0.971 197 D CA 1.814 55.828 54.000 0.025 0.000 0.867 197 D CB -0.028 40.804 40.800 0.054 0.000 0.929 197 D HN 0.394 nan 8.370 nan 0.000 0.492 198 S N -0.296 115.422 115.700 0.029 0.000 2.575 198 S HA 0.039 4.520 4.470 0.018 0.000 0.215 198 S C 0.875 175.511 174.600 0.059 0.000 0.966 198 S CA -0.371 57.853 58.200 0.040 0.000 0.911 198 S CB -0.366 62.853 63.200 0.033 0.000 0.780 198 S HN 0.145 nan 8.310 nan 0.000 0.514 199 S N 1.348 117.096 115.700 0.080 0.000 2.558 199 S HA 0.275 4.756 4.470 0.018 0.000 0.287 199 S C -0.010 174.604 174.600 0.024 0.000 1.321 199 S CA -0.594 57.655 58.200 0.081 0.000 1.048 199 S CB 0.339 63.610 63.200 0.118 0.000 0.844 199 S HN 0.281 nan 8.310 nan 0.000 0.512 200 V N 4.909 124.767 119.914 -0.094 0.000 2.370 200 V HA 0.461 4.591 4.120 0.018 0.000 0.283 200 V C -2.082 173.747 176.094 -0.441 0.000 1.023 200 V CA -2.057 60.104 62.300 -0.231 0.000 0.857 200 V CB 1.062 32.828 31.823 -0.095 0.000 0.985 200 V HN 0.860 nan 8.190 nan 0.000 0.443 201 P HA 0.172 nan 4.420 nan 0.000 0.276 201 P C -0.460 176.462 177.300 -0.630 0.000 1.243 201 P CA -0.066 62.466 63.100 -0.946 0.000 0.768 201 P CB 1.336 32.251 31.700 -1.307 0.000 0.856 202 V N 5.283 124.989 119.914 -0.346 0.000 2.221 202 V HA 0.089 4.220 4.120 0.018 0.000 0.258 202 V C 0.839 176.888 176.094 -0.074 0.000 1.179 202 V CA -0.172 62.046 62.300 -0.137 0.000 1.022 202 V CB -0.705 31.116 31.823 -0.003 0.000 1.228 202 V HN 0.610 nan 8.190 nan 0.000 0.487 203 W N 1.696 123.090 121.300 0.156 0.000 2.465 203 W HA -0.148 4.523 4.660 0.019 0.000 0.268 203 W C 2.560 179.129 176.519 0.083 0.000 1.242 203 W CA 0.928 58.360 57.345 0.145 0.000 1.248 203 W CB -0.471 29.057 29.460 0.113 0.000 1.118 203 W HN 0.666 nan 8.180 nan 0.000 0.587 204 S N -0.329 115.512 115.700 0.235 0.000 2.419 204 S HA -0.071 4.410 4.470 0.018 0.000 0.235 204 S C 1.866 176.538 174.600 0.119 0.000 1.019 204 S CA 1.314 59.601 58.200 0.144 0.000 0.982 204 S CB -0.844 62.409 63.200 0.089 0.000 0.789 204 S HN 0.274 nan 8.310 nan 0.000 0.490 205 G N 0.374 109.254 108.800 0.135 0.000 3.159 205 G HA2 0.394 4.365 3.960 0.018 0.000 0.232 205 G HA3 0.394 4.365 3.960 0.018 0.000 0.232 205 G C 0.068 175.076 174.900 0.180 0.000 1.116 205 G CA -0.227 44.955 45.100 0.137 0.000 0.767 205 G HN 0.392 nan 8.290 nan 0.000 0.547 206 V N 3.112 123.137 119.914 0.186 0.000 2.479 206 V HA 0.226 4.357 4.120 0.018 0.000 0.281 206 V C 0.020 176.166 176.094 0.088 0.000 1.031 206 V CA -0.295 62.087 62.300 0.137 0.000 1.038 206 V CB 0.187 32.094 31.823 0.140 0.000 0.981 206 V HN 0.627 nan 8.190 nan 0.000 0.478 207 N N 3.667 122.429 118.700 0.103 0.000 2.525 207 N HA 0.481 5.232 4.740 0.018 0.000 0.270 207 N C -0.702 174.884 175.510 0.126 0.000 1.321 207 N CA -0.681 52.420 53.050 0.086 0.000 0.797 207 N CB 2.494 41.030 38.487 0.083 0.000 1.529 207 N HN 0.140 nan 8.380 nan 0.000 0.491 208 V N -0.421 119.549 119.914 0.092 0.000 3.408 208 V HA 0.169 4.300 4.120 0.018 0.000 0.263 208 V C 0.982 177.132 176.094 0.092 0.000 1.503 208 V CA 0.193 62.555 62.300 0.105 0.000 1.046 208 V CB 0.576 32.424 31.823 0.041 0.000 0.851 208 V HN 0.710 nan 8.190 nan 0.000 0.435 209 S N -0.135 115.570 115.700 0.009 0.000 2.661 209 S HA 0.312 4.793 4.470 0.018 0.000 0.265 209 S C 1.152 175.745 174.600 -0.011 0.000 1.225 209 S CA 0.233 58.441 58.200 0.014 0.000 0.986 209 S CB 1.045 64.256 63.200 0.019 0.000 1.008 209 S HN 0.465 nan 8.310 nan 0.000 0.565 210 K N 0.409 120.800 120.400 -0.014 0.000 3.300 210 K HA -0.370 3.961 4.320 0.018 0.000 0.287 210 K C 0.918 177.520 176.600 0.004 0.000 1.101 210 K CA 2.401 58.694 56.287 0.010 0.000 0.942 210 K CB -1.011 31.531 32.500 0.071 0.000 1.411 210 K HN 0.599 nan 8.250 nan 0.000 0.413 211 N N -1.219 117.483 118.700 0.003 0.000 2.368 211 N HA 0.020 4.771 4.740 0.018 0.000 0.176 211 N C 1.045 176.555 175.510 0.001 0.000 1.021 211 N CA 0.734 53.785 53.050 0.001 0.000 0.888 211 N CB 0.061 38.549 38.487 0.003 0.000 0.995 211 N HN 0.037 nan 8.380 nan 0.000 0.437 212 L N -0.283 120.942 121.223 0.003 0.000 2.209 212 L HA 0.061 4.412 4.340 0.018 0.000 0.207 212 L C 0.129 177.040 176.870 0.068 0.000 1.094 212 L CA 1.526 56.378 54.840 0.019 0.000 0.790 212 L CB -0.329 41.729 42.059 -0.003 0.000 0.932 212 L HN 0.169 nan 8.230 nan 0.000 0.447 213 H N -0.432 118.585 119.070 -0.088 0.000 2.418 213 H HA 0.275 4.842 4.556 0.019 0.000 0.238 213 H C -1.827 173.443 175.328 -0.097 0.000 1.403 213 H CA -2.093 53.897 56.048 -0.098 0.000 1.419 213 H CB 0.799 30.467 29.762 -0.157 0.000 1.463 213 H HN -0.077 nan 8.280 nan 0.000 0.515 214 P HA -0.172 nan 4.420 nan 0.000 0.218 214 P C 0.559 177.772 177.300 -0.145 0.000 1.146 214 P CA 1.107 64.144 63.100 -0.105 0.000 0.813 214 P CB 0.406 32.057 31.700 -0.081 0.000 0.778 215 E N -0.791 119.249 120.200 -0.267 0.000 2.511 215 E HA 0.011 4.372 4.350 0.018 0.000 0.196 215 E C 0.706 177.210 176.600 -0.161 0.000 1.066 215 E CA -0.233 56.028 56.400 -0.232 0.000 0.871 215 E CB -0.669 28.843 29.700 -0.314 0.000 0.863 215 E HN 0.203 nan 8.360 nan 0.000 0.520 216 L N 0.817 121.971 121.223 -0.114 0.000 2.559 216 L HA 0.130 4.481 4.340 0.018 0.000 0.274 216 L C 1.132 177.724 176.870 -0.463 0.000 1.205 216 L CA 1.049 55.772 54.840 -0.195 0.000 0.907 216 L CB -0.122 41.798 42.059 -0.232 0.000 1.153 216 L HN 0.307 nan 8.230 nan 0.000 0.490 217 G N 3.426 111.796 108.800 -0.718 0.000 2.574 217 G HA2 -0.411 3.560 3.960 0.018 0.000 0.301 217 G HA3 -0.411 3.560 3.960 0.018 0.000 0.301 217 G C 0.748 175.464 174.900 -0.306 0.000 1.166 217 G CA 0.315 44.796 45.100 -1.031 0.000 0.971 217 G HN 0.771 nan 8.290 nan 0.000 0.542 218 T N 2.635 117.146 114.554 -0.072 0.000 3.890 218 T HA 0.221 4.582 4.350 0.018 0.000 0.263 218 T C -0.215 174.529 174.700 0.073 0.000 1.166 218 T CA 1.600 63.795 62.100 0.158 0.000 0.978 218 T CB -0.807 68.263 68.868 0.336 0.000 1.040 218 T HN 0.447 nan 8.240 nan 0.000 0.595 219 D N -0.004 120.397 120.400 0.002 0.000 2.649 219 D HA 0.424 5.075 4.640 0.018 0.000 0.249 219 D C 0.535 176.845 176.300 0.016 0.000 1.112 219 D CA -0.508 53.488 54.000 -0.007 0.000 0.850 219 D CB 1.903 42.676 40.800 -0.045 0.000 1.399 219 D HN 0.094 nan 8.370 nan 0.000 0.503 220 A N 2.087 124.925 122.820 0.031 0.000 2.206 220 A HA -0.012 4.319 4.320 0.018 0.000 0.211 220 A C 0.323 177.936 177.584 0.048 0.000 1.158 220 A CA 0.528 52.597 52.037 0.053 0.000 0.761 220 A CB -0.245 18.784 19.000 0.049 0.000 0.801 220 A HN 0.449 nan 8.150 nan 0.000 0.473 221 D N 0.003 120.407 120.400 0.007 0.000 2.304 221 D HA 0.374 5.025 4.640 0.018 0.000 0.250 221 D C 0.860 177.118 176.300 -0.071 0.000 1.107 221 D CA -0.274 53.706 54.000 -0.033 0.000 0.885 221 D CB 0.800 41.566 40.800 -0.056 0.000 1.192 221 D HN -0.037 nan 8.370 nan 0.000 0.436 222 K N 1.203 121.516 120.400 -0.144 0.000 2.908 222 K HA -0.317 4.013 4.320 0.018 0.000 0.198 222 K C 0.913 177.270 176.600 -0.405 0.000 0.946 222 K CA 1.789 57.949 56.287 -0.213 0.000 0.809 222 K CB -0.379 32.086 32.500 -0.057 0.000 1.398 222 K HN 0.569 nan 8.250 nan 0.000 0.533 223 E N -0.951 119.055 120.200 -0.323 0.000 2.562 223 E HA 0.037 4.398 4.350 0.018 0.000 0.214 223 E C -0.935 175.487 176.600 -0.298 0.000 0.979 223 E CA -0.146 56.101 56.400 -0.255 0.000 1.002 223 E CB 0.374 30.088 29.700 0.023 0.000 1.048 223 E HN 0.403 nan 8.360 nan 0.000 0.488 224 H N -1.204 117.850 119.070 -0.026 0.000 2.673 224 H HA -0.194 4.373 4.556 0.018 0.000 0.318 224 H C -0.155 175.103 175.328 -0.115 0.000 0.998 224 H CA 0.736 56.763 56.048 -0.036 0.000 1.045 224 H CB -1.886 27.852 29.762 -0.039 0.000 1.623 224 H HN 0.425 nan 8.280 nan 0.000 0.359 225 W N 1.631 122.919 121.300 -0.021 0.000 2.518 225 W HA -0.002 4.668 4.660 0.017 0.000 0.273 225 W C 2.442 178.980 176.519 0.032 0.000 1.247 225 W CA 0.780 58.079 57.345 -0.075 0.000 1.288 225 W CB 0.141 29.410 29.460 -0.318 0.000 1.107 225 W HN 0.342 nan 8.180 nan 0.000 0.586 226 K N 0.502 121.012 120.400 0.183 0.000 2.147 226 K HA -0.164 4.167 4.320 0.018 0.000 0.205 226 K C 1.994 178.787 176.600 0.321 0.000 1.049 226 K CA 1.362 57.831 56.287 0.302 0.000 0.936 226 K CB -0.239 32.380 32.500 0.198 0.000 0.722 226 K HN 0.121 nan 8.250 nan 0.000 0.446 227 A N 0.567 123.514 122.820 0.211 0.000 2.067 227 A HA -0.071 4.260 4.320 0.018 0.000 0.219 227 A C 2.098 179.786 177.584 0.174 0.000 1.158 227 A CA 1.022 53.139 52.037 0.134 0.000 0.661 227 A CB -0.259 18.766 19.000 0.042 0.000 0.801 227 A HN 0.135 nan 8.150 nan 0.000 0.452 228 V N -0.738 119.349 119.914 0.290 0.000 2.358 228 V HA -0.247 3.884 4.120 0.018 0.000 0.246 228 V C 2.440 178.766 176.094 0.388 0.000 1.047 228 V CA 2.334 64.850 62.300 0.360 0.000 1.035 228 V CB -0.938 31.191 31.823 0.510 0.000 0.658 228 V HN 0.842 nan 8.190 nan 0.000 0.452 229 H N 1.183 120.463 119.070 0.350 0.000 2.321 229 H HA -0.200 4.367 4.556 0.018 0.000 0.300 229 H C 2.242 177.621 175.328 0.086 0.000 1.087 229 H CA 2.399 58.520 56.048 0.122 0.000 1.319 229 H CB -0.116 29.720 29.762 0.125 0.000 1.379 229 H HN 0.401 nan 8.280 nan 0.000 0.501 230 K N 0.580 120.956 120.400 -0.039 0.000 2.026 230 K HA -0.158 4.173 4.320 0.018 0.000 0.208 230 K C 2.142 178.704 176.600 -0.063 0.000 1.048 230 K CA 1.959 58.185 56.287 -0.101 0.000 0.929 230 K CB -0.098 32.402 32.500 -0.000 0.000 0.713 230 K HN 0.472 nan 8.250 nan 0.000 0.439 231 E N -0.063 120.145 120.200 0.012 0.000 2.118 231 E HA -0.179 4.182 4.350 0.018 0.000 0.195 231 E C 1.932 178.546 176.600 0.024 0.000 0.992 231 E CA 1.489 57.910 56.400 0.034 0.000 0.804 231 E CB -0.013 29.729 29.700 0.069 0.000 0.741 231 E HN 0.140 nan 8.360 nan 0.000 0.458 232 V N 0.570 120.488 119.914 0.007 0.000 2.270 232 V HA -0.240 3.891 4.120 0.018 0.000 0.245 232 V C 2.320 178.366 176.094 -0.081 0.000 1.043 232 V CA 1.383 63.681 62.300 -0.004 0.000 1.014 232 V CB -0.461 31.358 31.823 -0.006 0.000 0.645 232 V HN 0.139 nan 8.190 nan 0.000 0.447 233 V N 0.478 120.272 119.914 -0.200 0.000 2.287 233 V HA -0.289 3.842 4.120 0.018 0.000 0.248 233 V C 2.210 178.295 176.094 -0.016 0.000 1.053 233 V CA 2.371 64.576 62.300 -0.157 0.000 1.027 233 V CB -0.743 30.927 31.823 -0.255 0.000 0.646 233 V HN 0.558 nan 8.190 nan 0.000 0.447 234 D N -0.044 120.386 120.400 0.050 0.000 2.269 234 D HA -0.088 4.563 4.640 0.018 0.000 0.208 234 D C 2.375 178.733 176.300 0.098 0.000 0.963 234 D CA 1.360 55.458 54.000 0.163 0.000 0.864 234 D CB -0.223 40.628 40.800 0.085 0.000 0.936 234 D HN 0.605 nan 8.370 nan 0.000 0.505 235 S N 0.520 116.231 115.700 0.017 0.000 2.383 235 S HA -0.153 4.327 4.470 0.018 0.000 0.229 235 S C 2.155 176.734 174.600 -0.035 0.000 1.030 235 S CA 1.237 59.443 58.200 0.009 0.000 1.002 235 S CB -0.283 62.934 63.200 0.028 0.000 0.829 235 S HN 0.205 nan 8.310 nan 0.000 0.467 236 A N 0.801 123.537 122.820 -0.140 0.000 1.873 236 A HA 0.070 4.401 4.320 0.018 0.000 0.215 236 A C 2.024 179.514 177.584 -0.157 0.000 1.186 236 A CA 1.323 53.237 52.037 -0.206 0.000 0.616 236 A CB -1.232 17.540 19.000 -0.380 0.000 0.823 236 A HN 0.669 nan 8.150 nan 0.000 0.442 237 Y N -0.351 119.933 120.300 -0.027 0.000 2.145 237 Y HA -0.230 4.332 4.550 0.020 0.000 0.286 237 Y C 2.573 178.459 175.900 -0.024 0.000 1.145 237 Y CA 1.671 59.755 58.100 -0.027 0.000 1.148 237 Y CB -0.178 38.262 38.460 -0.034 0.000 0.981 237 Y HN 0.515 nan 8.280 nan 0.000 0.507 238 E N 0.257 120.539 120.200 0.137 0.000 2.028 238 E HA -0.172 4.189 4.350 0.018 0.000 0.191 238 E C 2.103 178.716 176.600 0.022 0.000 0.988 238 E CA 1.649 58.088 56.400 0.065 0.000 0.799 238 E CB -0.164 29.571 29.700 0.057 0.000 0.755 238 E HN 0.212 nan 8.360 nan 0.000 0.447 239 V N 1.322 121.232 119.914 -0.006 0.000 2.490 239 V HA -0.244 3.887 4.120 0.018 0.000 0.250 239 V C 2.360 178.416 176.094 -0.064 0.000 1.061 239 V CA 1.481 63.754 62.300 -0.044 0.000 1.064 239 V CB -0.432 31.355 31.823 -0.060 0.000 0.670 239 V HN 0.355 nan 8.190 nan 0.000 0.461 240 I N 0.590 121.140 120.570 -0.033 0.000 2.226 240 I HA -0.233 3.947 4.170 0.018 0.000 0.245 240 I C 2.566 178.685 176.117 0.004 0.000 1.100 240 I CA 1.756 63.049 61.300 -0.012 0.000 1.374 240 I CB -0.327 37.693 38.000 0.033 0.000 1.057 240 I HN 0.316 nan 8.210 nan 0.000 0.413 241 K N 1.492 121.905 120.400 0.022 0.000 2.283 241 K HA -0.106 4.225 4.320 0.018 0.000 0.202 241 K C 1.569 178.168 176.600 -0.002 0.000 1.048 241 K CA 1.668 57.966 56.287 0.018 0.000 0.948 241 K CB -0.218 32.298 32.500 0.027 0.000 0.742 241 K HN 0.247 nan 8.250 nan 0.000 0.458 242 L N 0.052 121.264 121.223 -0.019 0.000 2.286 242 L HA 0.172 4.523 4.340 0.018 0.000 0.203 242 L C 1.723 178.559 176.870 -0.057 0.000 1.068 242 L CA 1.106 55.928 54.840 -0.029 0.000 0.811 242 L CB -0.015 42.030 42.059 -0.024 0.000 0.989 242 L HN 0.213 nan 8.230 nan 0.000 0.467 243 K N -1.586 118.745 120.400 -0.114 0.000 2.438 243 K HA 0.507 4.838 4.320 0.018 0.000 0.206 243 K C 1.094 177.570 176.600 -0.207 0.000 1.081 243 K CA 0.512 56.690 56.287 -0.182 0.000 1.053 243 K CB 1.053 33.384 32.500 -0.281 0.000 0.908 243 K HN 0.034 nan 8.250 nan 0.000 0.556 244 G N 0.953 109.690 108.800 -0.105 0.000 2.241 244 G HA2 -0.313 3.658 3.960 0.018 0.000 0.244 244 G HA3 -0.313 3.658 3.960 0.018 0.000 0.244 244 G C -0.163 174.819 174.900 0.136 0.000 0.998 244 G CA 0.641 45.757 45.100 0.026 0.000 0.621 244 G HN 0.575 nan 8.290 nan 0.000 0.519 245 Y N -1.907 118.369 120.300 -0.040 0.000 2.774 245 Y HA 0.633 5.193 4.550 0.016 0.000 0.346 245 Y C -0.367 175.480 175.900 -0.088 0.000 1.222 245 Y CA -0.660 57.401 58.100 -0.065 0.000 1.088 245 Y CB 0.346 38.756 38.460 -0.084 0.000 1.354 245 Y HN 0.831 nan 8.280 nan 0.000 0.455 246 T N -1.241 113.335 114.554 0.037 0.000 2.885 246 T HA 0.714 5.075 4.350 0.018 0.000 0.285 246 T C 0.067 174.761 174.700 -0.009 0.000 1.019 246 T CA 0.073 62.130 62.100 -0.070 0.000 1.010 246 T CB 1.726 70.566 68.868 -0.047 0.000 1.022 246 T HN 1.565 nan 8.240 nan 0.000 0.466 247 S N 0.356 115.958 115.700 -0.164 0.000 3.369 247 S HA 0.071 4.551 4.470 0.018 0.000 0.251 247 S C 1.189 175.623 174.600 -0.278 0.000 1.093 247 S CA -0.522 57.511 58.200 -0.279 0.000 0.952 247 S CB -0.805 62.145 63.200 -0.416 0.000 0.965 247 S HN 0.787 nan 8.310 nan 0.000 0.436 248 W N 2.977 124.298 121.300 0.036 0.000 2.363 248 W HA 0.262 4.934 4.660 0.020 0.000 0.296 248 W C 2.883 179.397 176.519 -0.008 0.000 1.212 248 W CA 0.652 58.002 57.345 0.008 0.000 1.260 248 W CB -0.231 29.222 29.460 -0.013 0.000 1.131 248 W HN 0.545 nan 8.180 nan 0.000 0.530 249 A N 0.575 123.507 122.820 0.187 0.000 1.840 249 A HA -0.169 4.162 4.320 0.018 0.000 0.214 249 A C 1.882 179.503 177.584 0.061 0.000 1.198 249 A CA 1.606 53.700 52.037 0.094 0.000 0.608 249 A CB -1.001 18.028 19.000 0.049 0.000 0.839 249 A HN 0.221 nan 8.150 nan 0.000 0.443 250 I N 0.407 120.995 120.570 0.031 0.000 2.361 250 I HA -0.121 4.060 4.170 0.018 0.000 0.251 250 I C 2.197 178.326 176.117 0.020 0.000 1.133 250 I CA 1.623 62.926 61.300 0.005 0.000 1.413 250 I CB -0.546 37.443 38.000 -0.019 0.000 1.073 250 I HN 0.219 nan 8.210 nan 0.000 0.424 251 G N 0.179 109.007 108.800 0.046 0.000 2.443 251 G HA2 -0.160 3.811 3.960 0.018 0.000 0.219 251 G HA3 -0.160 3.811 3.960 0.018 0.000 0.219 251 G C 1.656 176.602 174.900 0.077 0.000 1.131 251 G CA 0.803 45.942 45.100 0.065 0.000 0.775 251 G HN 0.444 nan 8.290 nan 0.000 0.547 252 L N 0.243 121.518 121.223 0.088 0.000 2.068 252 L HA -0.016 4.335 4.340 0.018 0.000 0.204 252 L C 3.102 179.998 176.870 0.044 0.000 1.076 252 L CA 1.189 56.072 54.840 0.072 0.000 0.753 252 L CB -0.450 41.657 42.059 0.079 0.000 0.910 252 L HN 0.357 nan 8.230 nan 0.000 0.439 253 S N -0.332 115.388 115.700 0.033 0.000 2.359 253 S HA -0.167 4.314 4.470 0.018 0.000 0.224 253 S C 1.925 176.519 174.600 -0.010 0.000 1.035 253 S CA 1.522 59.729 58.200 0.011 0.000 1.018 253 S CB -0.138 63.061 63.200 -0.002 0.000 0.876 253 S HN 0.184 nan 8.310 nan 0.000 0.448 254 V N 1.839 121.750 119.914 -0.006 0.000 2.453 254 V HA -0.029 4.101 4.120 0.018 0.000 0.247 254 V C 2.825 178.915 176.094 -0.007 0.000 1.048 254 V CA 1.587 63.879 62.300 -0.015 0.000 1.049 254 V CB -1.194 30.627 31.823 -0.003 0.000 0.672 254 V HN 0.611 nan 8.190 nan 0.000 0.457 255 A N -0.088 122.741 122.820 0.015 0.000 1.969 255 A HA -0.261 4.070 4.320 0.018 0.000 0.218 255 A C 1.985 179.578 177.584 0.015 0.000 1.169 255 A CA 1.940 53.990 52.037 0.022 0.000 0.635 255 A CB -0.586 18.437 19.000 0.039 0.000 0.810 255 A HN 0.592 nan 8.150 nan 0.000 0.445 256 D N 0.103 120.511 120.400 0.013 0.000 2.092 256 D HA -0.152 4.499 4.640 0.018 0.000 0.193 256 D C 1.831 178.110 176.300 -0.035 0.000 0.994 256 D CA 1.487 55.504 54.000 0.029 0.000 0.828 256 D CB -0.223 40.611 40.800 0.057 0.000 0.963 256 D HN 0.417 nan 8.370 nan 0.000 0.450 257 L N 0.091 121.227 121.223 -0.145 0.000 2.012 257 L HA -0.169 4.182 4.340 0.018 0.000 0.210 257 L C 2.661 179.462 176.870 -0.116 0.000 1.073 257 L CA 1.315 55.982 54.840 -0.288 0.000 0.748 257 L CB -0.654 41.257 42.059 -0.246 0.000 0.891 257 L HN 0.077 nan 8.230 nan 0.000 0.431 258 A N -0.298 122.494 122.820 -0.047 0.000 1.908 258 A HA -0.276 4.055 4.320 0.018 0.000 0.218 258 A C 2.268 179.862 177.584 0.017 0.000 1.181 258 A CA 1.987 54.023 52.037 -0.003 0.000 0.627 258 A CB -0.554 18.453 19.000 0.011 0.000 0.818 258 A HN 0.495 nan 8.150 nan 0.000 0.445 259 E N -0.095 120.119 120.200 0.023 0.000 2.031 259 E HA -0.158 4.203 4.350 0.018 0.000 0.193 259 E C 2.204 178.843 176.600 0.064 0.000 0.994 259 E CA 1.488 57.917 56.400 0.047 0.000 0.800 259 E CB -0.103 29.633 29.700 0.060 0.000 0.752 259 E HN 0.572 nan 8.360 nan 0.000 0.447 260 S N 0.380 116.133 115.700 0.089 0.000 2.370 260 S HA -0.161 4.320 4.470 0.018 0.000 0.226 260 S C 1.958 176.611 174.600 0.088 0.000 1.033 260 S CA 1.222 59.505 58.200 0.138 0.000 1.011 260 S CB -0.240 63.129 63.200 0.282 0.000 0.852 260 S HN 0.274 nan 8.310 nan 0.000 0.457 261 I N 1.309 121.913 120.570 0.057 0.000 2.133 261 I HA -0.166 4.015 4.170 0.018 0.000 0.238 261 I C 2.382 178.526 176.117 0.045 0.000 1.074 261 I CA 0.979 62.308 61.300 0.048 0.000 1.342 261 I CB -0.354 37.668 38.000 0.035 0.000 1.053 261 I HN 0.246 nan 8.210 nan 0.000 0.404 262 M N 0.491 120.116 119.600 0.042 0.000 2.159 262 M HA -0.175 4.316 4.480 0.018 0.000 0.263 262 M C 1.901 178.225 176.300 0.040 0.000 1.063 262 M CA 1.763 57.088 55.300 0.041 0.000 1.110 262 M CB -1.104 31.521 32.600 0.042 0.000 1.374 262 M HN 0.205 nan 8.290 nan 0.000 0.411 263 K N -0.220 120.206 120.400 0.043 0.000 2.374 263 K HA 0.045 4.376 4.320 0.018 0.000 0.196 263 K C 0.223 176.847 176.600 0.040 0.000 1.023 263 K CA -0.146 56.165 56.287 0.040 0.000 1.103 263 K CB -0.077 32.449 32.500 0.043 0.000 0.848 263 K HN 0.240 nan 8.250 nan 0.000 0.528 264 N N 1.588 120.314 118.700 0.044 0.000 2.688 264 N HA -0.189 4.562 4.740 0.018 0.000 0.258 264 N C 0.152 175.690 175.510 0.047 0.000 1.016 264 N CA 0.170 53.246 53.050 0.044 0.000 0.747 264 N CB -1.258 37.248 38.487 0.032 0.000 0.895 264 N HN 0.226 nan 8.380 nan 0.000 0.543 265 L N 0.386 121.646 121.223 0.062 0.000 2.156 265 L HA 0.039 4.390 4.340 0.018 0.000 0.208 265 L C 1.260 178.165 176.870 0.058 0.000 1.095 265 L CA 0.855 55.733 54.840 0.064 0.000 0.770 265 L CB -0.232 41.876 42.059 0.083 0.000 0.914 265 L HN 0.428 nan 8.230 nan 0.000 0.439 266 R N 0.359 120.899 120.500 0.067 0.000 3.423 266 R HA -0.134 4.217 4.340 0.018 0.000 0.271 266 R C -0.102 176.226 176.300 0.047 0.000 1.093 266 R CA 0.304 56.437 56.100 0.054 0.000 0.730 266 R CB -1.699 28.621 30.300 0.035 0.000 1.190 266 R HN 0.403 nan 8.270 nan 0.000 0.437 267 R N 0.233 120.769 120.500 0.061 0.000 2.528 267 R HA 0.405 4.756 4.340 0.018 0.000 0.271 267 R C 0.251 176.504 176.300 -0.080 0.000 1.056 267 R CA -0.618 55.465 56.100 -0.028 0.000 1.117 267 R CB 1.260 31.510 30.300 -0.083 0.000 1.085 267 R HN -0.099 nan 8.270 nan 0.000 0.530 268 V N 4.200 124.051 119.914 -0.104 0.000 2.364 268 V HA 0.194 4.325 4.120 0.018 0.000 0.272 268 V C -0.103 175.990 176.094 -0.002 0.000 1.036 268 V CA -0.242 62.067 62.300 0.014 0.000 0.880 268 V CB 0.758 32.634 31.823 0.088 0.000 0.991 268 V HN 0.615 nan 8.190 nan 0.000 0.460 269 H N 5.873 125.119 119.070 0.293 0.000 2.600 269 H HA 0.360 4.925 4.556 0.015 0.000 0.357 269 H C -2.589 172.952 175.328 0.355 0.000 1.106 269 H CA -2.251 53.968 56.048 0.286 0.000 1.193 269 H CB 2.545 32.398 29.762 0.151 0.000 1.594 269 H HN 0.351 nan 8.280 nan 0.000 0.526 270 P HA 0.107 nan 4.420 nan 0.000 0.268 270 P C -0.035 177.419 177.300 0.256 0.000 1.485 270 P CA 0.266 63.633 63.100 0.446 0.000 1.102 270 P CB -0.297 31.694 31.700 0.485 0.000 1.501 271 I N -0.750 119.942 120.570 0.203 0.000 3.170 271 I HA 0.586 4.767 4.170 0.018 0.000 0.312 271 I C -0.420 175.771 176.117 0.122 0.000 1.085 271 I CA -1.484 59.900 61.300 0.140 0.000 0.999 271 I CB 2.096 40.171 38.000 0.124 0.000 1.233 271 I HN -0.076 nan 8.210 nan 0.000 0.467 272 S N 1.121 116.900 115.700 0.133 0.000 2.452 272 S HA 0.576 5.057 4.470 0.018 0.000 0.284 272 S C -0.161 174.549 174.600 0.184 0.000 1.171 272 S CA -0.462 57.842 58.200 0.174 0.000 1.064 272 S CB 1.163 64.514 63.200 0.252 0.000 0.967 272 S HN 0.776 nan 8.310 nan 0.000 0.484 273 T N 2.049 116.612 114.554 0.015 0.000 2.812 273 T HA 0.418 4.779 4.350 0.018 0.000 0.294 273 T C -0.910 173.277 174.700 -0.856 0.000 1.159 273 T CA -0.749 61.178 62.100 -0.288 0.000 1.008 273 T CB 1.062 69.832 68.868 -0.163 0.000 1.289 273 T HN 0.580 nan 8.240 nan 0.000 0.514 274 M N 3.443 122.235 119.600 -1.347 0.000 2.350 274 M HA 0.226 4.717 4.480 0.018 0.000 0.338 274 M C 0.327 176.304 176.300 -0.538 0.000 1.559 274 M CA 0.042 54.559 55.300 -1.304 0.000 1.217 274 M CB -0.427 31.373 32.600 -1.332 0.000 1.808 274 M HN 0.558 nan 8.290 nan 0.000 0.458 275 I N 1.643 122.024 120.570 -0.315 0.000 3.864 275 I HA 0.253 4.434 4.170 0.018 0.000 0.326 275 I C 0.553 176.622 176.117 -0.081 0.000 1.444 275 I CA -0.333 60.888 61.300 -0.131 0.000 1.195 275 I CB -0.432 37.565 38.000 -0.005 0.000 1.124 275 I HN 0.428 nan 8.210 nan 0.000 0.407 276 K N 2.394 122.729 120.400 -0.109 0.000 2.453 276 K HA 0.257 4.588 4.320 0.018 0.000 0.280 276 K C 1.248 177.809 176.600 -0.065 0.000 1.045 276 K CA 1.259 57.503 56.287 -0.071 0.000 1.059 276 K CB 0.110 32.579 32.500 -0.052 0.000 0.901 276 K HN 0.655 nan 8.250 nan 0.000 0.475 277 G N 3.349 112.116 108.800 -0.055 0.000 2.349 277 G HA2 -0.236 3.734 3.960 0.018 0.000 0.213 277 G HA3 -0.236 3.734 3.960 0.018 0.000 0.213 277 G C -0.094 174.753 174.900 -0.087 0.000 1.044 277 G CA -0.178 44.883 45.100 -0.064 0.000 0.633 277 G HN 0.514 nan 8.290 nan 0.000 0.506 278 L N -0.220 120.950 121.223 -0.088 0.000 2.357 278 L HA 0.656 5.007 4.340 0.018 0.000 0.273 278 L C 1.048 177.905 176.870 -0.022 0.000 1.080 278 L CA -1.042 53.687 54.840 -0.185 0.000 0.803 278 L CB 0.448 42.362 42.059 -0.241 0.000 1.174 278 L HN 0.322 nan 8.230 nan 0.000 0.443 279 Y N 1.263 121.531 120.300 -0.054 0.000 3.491 279 Y HA -0.239 4.321 4.550 0.018 0.000 0.215 279 Y C 1.504 177.379 175.900 -0.042 0.000 1.219 279 Y CA 0.792 58.864 58.100 -0.046 0.000 1.485 279 Y CB -2.176 36.258 38.460 -0.044 0.000 1.450 279 Y HN 0.987 nan 8.280 nan 0.000 0.603 280 G N -0.895 107.930 108.800 0.043 0.000 2.166 280 G HA2 -0.321 3.649 3.960 0.018 0.000 0.260 280 G HA3 -0.321 3.649 3.960 0.018 0.000 0.260 280 G C 0.015 174.915 174.900 0.000 0.000 0.986 280 G CA 0.046 45.154 45.100 0.012 0.000 0.683 280 G HN 0.401 nan 8.290 nan 0.000 0.527 281 I N 0.980 121.556 120.570 0.010 0.000 2.421 281 I HA 0.205 4.386 4.170 0.018 0.000 0.291 281 I C 1.414 177.494 176.117 -0.062 0.000 1.089 281 I CA 0.131 61.417 61.300 -0.023 0.000 1.354 281 I CB 0.823 38.824 38.000 0.002 0.000 1.413 281 I HN 0.408 nan 8.210 nan 0.000 0.513 282 K N 3.686 124.025 120.400 -0.102 0.000 2.361 282 K HA 0.223 4.554 4.320 0.018 0.000 0.194 282 K C 0.237 176.711 176.600 -0.209 0.000 1.032 282 K CA 0.084 56.294 56.287 -0.129 0.000 1.048 282 K CB 0.326 32.753 32.500 -0.123 0.000 0.842 282 K HN 0.369 nan 8.250 nan 0.000 0.526 283 E N 1.235 121.252 120.200 -0.306 0.000 2.222 283 E HA 0.197 4.558 4.350 0.018 0.000 0.272 283 E C -0.959 175.511 176.600 -0.216 0.000 0.982 283 E CA -0.691 55.420 56.400 -0.482 0.000 0.842 283 E CB 0.999 30.021 29.700 -1.130 0.000 1.144 283 E HN 0.091 nan 8.360 nan 0.000 0.397 284 N N 0.677 119.354 118.700 -0.037 0.000 3.117 284 N HA 0.058 4.809 4.740 0.018 0.000 0.323 284 N C -0.841 174.839 175.510 0.283 0.000 1.245 284 N CA -0.045 53.132 53.050 0.212 0.000 1.191 284 N CB -0.413 38.375 38.487 0.503 0.000 1.451 284 N HN 0.170 nan 8.380 nan 0.000 0.555 285 V N -2.427 117.588 119.914 0.169 0.000 2.732 285 V HA 0.588 4.718 4.120 0.018 0.000 0.310 285 V C -0.134 176.127 176.094 0.279 0.000 1.053 285 V CA -1.154 61.311 62.300 0.274 0.000 0.957 285 V CB 1.061 33.009 31.823 0.207 0.000 1.018 285 V HN 0.057 nan 8.190 nan 0.000 0.452 286 F N 4.461 124.461 119.950 0.083 0.000 2.420 286 F HA 0.833 5.371 4.527 0.017 0.000 0.342 286 F C -0.097 175.743 175.800 0.066 0.000 1.113 286 F CA -0.702 57.343 58.000 0.075 0.000 1.059 286 F CB 1.838 40.907 39.000 0.114 0.000 1.128 286 F HN 0.687 nan 8.300 nan 0.000 0.475 287 L N -0.420 120.899 121.223 0.160 0.000 2.892 287 L HA 0.623 4.974 4.340 0.018 0.000 0.269 287 L C -1.060 175.860 176.870 0.083 0.000 1.058 287 L CA -1.043 53.869 54.840 0.120 0.000 0.923 287 L CB 1.230 43.337 42.059 0.080 0.000 1.518 287 L HN 0.217 nan 8.230 nan 0.000 0.402 288 S N -0.025 115.725 115.700 0.084 0.000 2.525 288 S HA 0.881 5.362 4.470 0.018 0.000 0.278 288 S C -0.505 174.129 174.600 0.057 0.000 1.234 288 S CA -0.515 57.739 58.200 0.090 0.000 1.058 288 S CB 1.491 64.765 63.200 0.124 0.000 0.983 288 S HN 0.601 nan 8.310 nan 0.000 0.495 289 V N 4.040 123.994 119.914 0.068 0.000 3.049 289 V HA 0.481 4.612 4.120 0.018 0.000 0.309 289 V C -2.617 173.525 176.094 0.079 0.000 1.148 289 V CA -2.405 59.919 62.300 0.039 0.000 0.990 289 V CB 2.654 34.495 31.823 0.031 0.000 1.039 289 V HN 0.594 nan 8.190 nan 0.000 0.430 290 P HA 0.281 nan 4.420 nan 0.000 0.271 290 P C -1.114 176.192 177.300 0.010 0.000 1.233 290 P CA -0.016 63.054 63.100 -0.050 0.000 0.764 290 P CB 0.159 31.503 31.700 -0.592 0.000 0.825 291 C N 4.210 123.568 119.300 0.096 0.000 2.561 291 C HA 0.637 5.108 4.460 0.018 0.000 0.319 291 C C 0.343 175.392 174.990 0.098 0.000 1.198 291 C CA -0.589 58.476 59.018 0.080 0.000 1.665 291 C CB 0.961 28.757 27.740 0.094 0.000 2.258 291 C HN 0.605 nan 8.230 nan 0.000 0.493 292 I N 2.329 122.937 120.570 0.064 0.000 2.304 292 I HA 0.522 4.702 4.170 0.018 0.000 0.291 292 I C -0.806 175.369 176.117 0.097 0.000 1.018 292 I CA 0.201 61.543 61.300 0.070 0.000 1.260 292 I CB 0.189 38.207 38.000 0.030 0.000 1.390 292 I HN 0.556 nan 8.210 nan 0.000 0.475 293 L N 7.830 129.145 121.223 0.155 0.000 2.292 293 L HA 0.798 5.149 4.340 0.018 0.000 0.284 293 L C 0.436 177.376 176.870 0.116 0.000 1.065 293 L CA -0.070 54.865 54.840 0.159 0.000 0.806 293 L CB 1.075 43.302 42.059 0.280 0.000 1.175 293 L HN 0.987 nan 8.230 nan 0.000 0.431 294 G N 1.925 110.773 108.800 0.080 0.000 2.815 294 G HA2 0.155 4.126 3.960 0.018 0.000 0.305 294 G HA3 0.155 4.126 3.960 0.018 0.000 0.305 294 G C 0.044 174.972 174.900 0.047 0.000 1.277 294 G CA -0.105 45.032 45.100 0.062 0.000 0.795 294 G HN 0.620 nan 8.290 nan 0.000 0.528 295 Q N -0.635 119.187 119.800 0.036 0.000 2.364 295 Q HA -0.026 4.324 4.340 0.018 0.000 0.209 295 Q C 0.654 176.665 176.000 0.019 0.000 0.977 295 Q CA 1.369 57.189 55.803 0.028 0.000 0.885 295 Q CB -0.022 28.729 28.738 0.023 0.000 0.941 295 Q HN 0.311 nan 8.270 nan 0.000 0.464 296 N N 0.321 119.031 118.700 0.017 0.000 2.203 296 N HA 0.192 4.943 4.740 0.018 0.000 0.207 296 N C 0.350 175.868 175.510 0.014 0.000 1.130 296 N CA 0.923 53.976 53.050 0.005 0.000 0.861 296 N CB 1.384 39.872 38.487 0.001 0.000 1.005 296 N HN 0.473 nan 8.380 nan 0.000 0.507 297 G N 0.972 109.790 108.800 0.031 0.000 2.484 297 G HA2 -0.233 3.738 3.960 0.018 0.000 0.225 297 G HA3 -0.233 3.738 3.960 0.018 0.000 0.225 297 G C -0.530 174.401 174.900 0.050 0.000 1.250 297 G CA -0.667 44.461 45.100 0.046 0.000 0.926 297 G HN 0.106 nan 8.290 nan 0.000 0.581 298 I N 2.639 123.239 120.570 0.051 0.000 2.421 298 I HA 0.336 4.517 4.170 0.018 0.000 0.291 298 I C 1.322 177.454 176.117 0.025 0.000 1.089 298 I CA 0.397 61.724 61.300 0.044 0.000 1.354 298 I CB 0.401 38.421 38.000 0.033 0.000 1.413 298 I HN 0.754 nan 8.210 nan 0.000 0.513 302 V N 1.061 120.958 119.914 -0.029 0.000 2.540 302 V HA 0.531 4.662 4.120 0.018 0.000 0.302 302 V C -0.320 175.747 176.094 -0.045 0.000 1.035 302 V CA -0.746 61.538 62.300 -0.028 0.000 0.873 302 V CB 1.887 33.689 31.823 -0.035 0.000 0.992 302 V HN 0.452 nan 8.190 nan 0.000 0.428 303 V N 4.895 124.775 119.914 -0.057 0.000 2.546 303 V HA 0.285 4.416 4.120 0.018 0.000 0.284 303 V C 0.425 176.479 176.094 -0.068 0.000 1.050 303 V CA -0.743 61.505 62.300 -0.086 0.000 0.981 303 V CB 1.429 33.168 31.823 -0.141 0.000 0.990 303 V HN 0.772 nan 8.190 nan 0.000 0.474 304 K N 4.129 124.475 120.400 -0.090 0.000 2.183 304 K HA 0.312 4.643 4.320 0.018 0.000 0.272 304 K C -0.288 176.288 176.600 -0.041 0.000 1.113 304 K CA -0.225 55.992 56.287 -0.116 0.000 0.949 304 K CB 0.824 33.221 32.500 -0.172 0.000 1.365 304 K HN 0.652 nan 8.250 nan 0.000 0.420 305 V N 0.274 120.233 119.914 0.076 0.000 2.649 305 V HA 0.269 4.400 4.120 0.018 0.000 0.292 305 V C 0.368 176.517 176.094 0.091 0.000 1.055 305 V CA -0.700 61.605 62.300 0.009 0.000 1.023 305 V CB 1.181 32.947 31.823 -0.094 0.000 0.992 305 V HN 0.679 nan 8.190 nan 0.000 0.480 306 T N 4.092 118.661 114.554 0.025 0.000 2.747 306 T HA 0.602 4.963 4.350 0.018 0.000 0.301 306 T C -0.276 174.444 174.700 0.033 0.000 0.952 306 T CA -0.513 61.605 62.100 0.030 0.000 0.983 306 T CB 0.018 68.884 68.868 -0.003 0.000 0.930 306 T HN 0.641 nan 8.240 nan 0.000 0.494 307 L N 2.913 124.169 121.223 0.056 0.000 2.334 307 L HA 0.378 4.729 4.340 0.018 0.000 0.277 307 L C 1.212 178.092 176.870 0.017 0.000 1.075 307 L CA -0.853 54.002 54.840 0.025 0.000 0.804 307 L CB 1.247 43.318 42.059 0.019 0.000 1.174 307 L HN 0.611 nan 8.230 nan 0.000 0.438 308 T N 2.892 117.449 114.554 0.005 0.000 2.860 308 T HA 0.107 4.468 4.350 0.018 0.000 0.299 308 T C -1.501 173.185 174.700 -0.023 0.000 1.045 308 T CA -1.090 61.010 62.100 0.000 0.000 1.071 308 T CB 1.382 70.259 68.868 0.015 0.000 0.985 308 T HN 0.430 nan 8.240 nan 0.000 0.537 309 P HA -0.102 nan 4.420 nan 0.000 0.216 309 P C 1.010 178.263 177.300 -0.079 0.000 1.153 309 P CA 1.189 64.269 63.100 -0.032 0.000 0.858 309 P CB 0.150 31.839 31.700 -0.018 0.000 0.789 310 E N -0.238 119.895 120.200 -0.112 0.000 2.204 310 E HA -0.166 4.195 4.350 0.018 0.000 0.194 310 E C 1.835 178.163 176.600 -0.452 0.000 0.989 310 E CA 1.070 57.314 56.400 -0.260 0.000 0.824 310 E CB -0.714 28.865 29.700 -0.202 0.000 0.756 310 E HN 0.471 nan 8.360 nan 0.000 0.477 311 E N 0.487 120.546 120.200 -0.235 0.000 2.158 311 E HA -0.127 4.234 4.350 0.018 0.000 0.191 311 E C 1.948 178.470 176.600 -0.129 0.000 0.982 311 E CA 0.678 56.977 56.400 -0.168 0.000 0.823 311 E CB 0.036 29.694 29.700 -0.070 0.000 0.766 311 E HN 0.302 nan 8.360 nan 0.000 0.468 312 E N 1.014 121.156 120.200 -0.095 0.000 2.072 312 E HA -0.165 4.196 4.350 0.018 0.000 0.191 312 E C 2.076 178.656 176.600 -0.035 0.000 0.985 312 E CA 0.847 57.218 56.400 -0.049 0.000 0.801 312 E CB -0.021 29.683 29.700 0.007 0.000 0.750 312 E HN 0.203 nan 8.360 nan 0.000 0.452 313 A N 0.775 123.562 122.820 -0.055 0.000 1.873 313 A HA -0.247 4.084 4.320 0.018 0.000 0.218 313 A C 1.798 179.439 177.584 0.095 0.000 1.193 313 A CA 1.993 54.029 52.037 -0.002 0.000 0.629 313 A CB -1.155 17.814 19.000 -0.053 0.000 0.826 313 A HN 0.478 nan 8.150 nan 0.000 0.447 314 H N -1.785 117.286 119.070 0.002 0.000 2.457 314 H HA -0.034 4.533 4.556 0.018 0.000 0.294 314 H C 1.972 177.284 175.328 -0.026 0.000 1.064 314 H CA 0.804 56.850 56.048 -0.004 0.000 1.330 314 H CB 0.017 29.775 29.762 -0.006 0.000 1.395 314 H HN 0.413 nan 8.280 nan 0.000 0.541 315 L N 1.473 122.725 121.223 0.048 0.000 2.072 315 L HA -0.094 4.257 4.340 0.018 0.000 0.205 315 L C 1.944 178.815 176.870 0.003 0.000 1.079 315 L CA 1.617 56.442 54.840 -0.025 0.000 0.752 315 L CB -0.316 41.654 42.059 -0.149 0.000 0.906 315 L HN -0.007 nan 8.230 nan 0.000 0.436 316 K N -0.332 120.080 120.400 0.020 0.000 2.057 316 K HA -0.198 4.133 4.320 0.018 0.000 0.207 316 K C 2.116 178.747 176.600 0.051 0.000 1.049 316 K CA 1.243 57.550 56.287 0.033 0.000 0.931 316 K CB -0.224 32.297 32.500 0.036 0.000 0.714 316 K HN 0.169 nan 8.250 nan 0.000 0.440 317 K N 1.174 121.615 120.400 0.068 0.000 2.211 317 K HA -0.076 4.255 4.320 0.018 0.000 0.203 317 K C 1.987 178.624 176.600 0.062 0.000 1.050 317 K CA 1.230 57.558 56.287 0.069 0.000 0.945 317 K CB -0.102 32.443 32.500 0.076 0.000 0.732 317 K HN -0.028 nan 8.250 nan 0.000 0.451 318 S N -0.034 115.700 115.700 0.056 0.000 2.371 318 S HA 0.002 4.483 4.470 0.018 0.000 0.224 318 S C 1.960 176.599 174.600 0.064 0.000 1.029 318 S CA 1.098 59.328 58.200 0.050 0.000 0.978 318 S CB -0.171 63.051 63.200 0.037 0.000 0.833 318 S HN 0.431 nan 8.310 nan 0.000 0.466 319 A N 1.004 123.862 122.820 0.063 0.000 1.968 319 A HA -0.022 4.308 4.320 0.018 0.000 0.217 319 A C 1.829 179.488 177.584 0.126 0.000 1.169 319 A CA 1.681 53.769 52.037 0.085 0.000 0.638 319 A CB -0.747 18.285 19.000 0.054 0.000 0.812 319 A HN 0.508 nan 8.150 nan 0.000 0.446 320 D N -0.476 119.988 120.400 0.106 0.000 2.144 320 D HA -0.072 4.579 4.640 0.018 0.000 0.200 320 D C 1.980 178.364 176.300 0.141 0.000 0.978 320 D CA 1.751 55.833 54.000 0.136 0.000 0.833 320 D CB -0.379 40.480 40.800 0.100 0.000 0.961 320 D HN 0.411 nan 8.370 nan 0.000 0.470 321 T N 0.355 114.968 114.554 0.099 0.000 2.777 321 T HA -0.024 4.337 4.350 0.018 0.000 0.266 321 T C 2.149 176.893 174.700 0.075 0.000 1.040 321 T CA 0.544 62.687 62.100 0.071 0.000 1.141 321 T CB -0.100 68.798 68.868 0.049 0.000 0.868 321 T HN 0.121 nan 8.240 nan 0.000 0.444 322 L N -1.294 119.989 121.223 0.100 0.000 2.179 322 L HA 0.087 4.438 4.340 0.018 0.000 0.208 322 L C 2.375 179.303 176.870 0.097 0.000 1.096 322 L CA 0.736 55.629 54.840 0.088 0.000 0.779 322 L CB -0.284 41.838 42.059 0.104 0.000 0.922 322 L HN 0.304 nan 8.230 nan 0.000 0.443 323 W N 0.993 122.283 121.300 -0.015 0.000 2.381 323 W HA -0.081 4.589 4.660 0.018 0.000 0.301 323 W C 2.395 178.906 176.519 -0.015 0.000 1.205 323 W CA 1.616 58.946 57.345 -0.026 0.000 1.285 323 W CB -0.659 28.794 29.460 -0.011 0.000 1.133 323 W HN 0.102 nan 8.180 nan 0.000 0.521 324 G N 0.471 109.262 108.800 -0.016 0.000 2.505 324 G HA2 -0.313 3.658 3.960 0.018 0.000 0.220 324 G HA3 -0.313 3.658 3.960 0.018 0.000 0.220 324 G C 1.208 176.011 174.900 -0.162 0.000 1.145 324 G CA 1.730 46.779 45.100 -0.085 0.000 0.761 324 G HN 0.176 nan 8.290 nan 0.000 0.571 325 I N 0.195 120.691 120.570 -0.124 0.000 2.480 325 I HA 0.026 4.206 4.170 0.018 0.000 0.251 325 I C 2.547 178.548 176.117 -0.193 0.000 1.124 325 I CA 0.528 61.754 61.300 -0.123 0.000 1.444 325 I CB -0.874 37.085 38.000 -0.068 0.000 1.098 325 I HN 0.216 nan 8.210 nan 0.000 0.428 326 Q N 1.648 121.279 119.800 -0.282 0.000 2.170 326 Q HA -0.160 4.191 4.340 0.018 0.000 0.203 326 Q C 0.408 176.144 176.000 -0.440 0.000 0.976 326 Q CA 1.033 56.621 55.803 -0.360 0.000 0.858 326 Q CB 0.021 28.513 28.738 -0.409 0.000 0.907 326 Q HN 0.497 nan 8.270 nan 0.000 0.433 327 K N 1.488 121.503 120.400 -0.642 0.000 2.110 327 K HA -0.014 4.317 4.320 0.018 0.000 0.260 327 K C 0.230 176.700 176.600 -0.218 0.000 1.126 327 K CA 0.303 56.306 56.287 -0.473 0.000 1.005 327 K CB 0.297 32.457 32.500 -0.566 0.000 1.336 327 K HN 0.126 nan 8.250 nan 0.000 0.369 328 E N 3.001 123.144 120.200 -0.095 0.000 2.490 328 E HA -0.052 4.309 4.350 0.018 0.000 0.184 328 E C 0.294 176.941 176.600 0.078 0.000 0.927 328 E CA -0.195 56.197 56.400 -0.013 0.000 1.387 328 E CB -0.256 29.447 29.700 0.004 0.000 1.570 328 E HN 0.520 nan 8.360 nan 0.000 0.762 329 L N 3.444 124.751 121.223 0.140 0.000 8.040 329 L HA -0.200 4.151 4.340 0.018 0.000 0.458 329 L C 1.122 177.988 176.870 -0.006 0.000 1.776 329 L CA 1.399 56.329 54.840 0.150 0.000 0.447 329 L CB -0.494 41.536 42.059 -0.048 0.000 1.404 329 L HN 0.320 nan 8.230 nan 0.000 0.239 330 Q N 0.722 120.702 119.800 0.299 0.000 2.404 330 Q HA 0.201 4.552 4.340 0.018 0.000 0.272 330 Q C -0.240 175.944 176.000 0.307 0.000 0.939 330 Q CA -0.282 55.646 55.803 0.208 0.000 0.945 330 Q CB -0.063 28.770 28.738 0.158 0.000 1.195 330 Q HN 0.456 nan 8.270 nan 0.000 0.415 331 F N 0.000 119.957 119.950 0.012 0.000 2.286 331 F HA 0.000 4.538 4.527 0.019 0.000 0.279 331 F CA 0.000 58.003 58.000 0.004 0.000 1.383 331 F CB 0.000 39.004 39.000 0.007 0.000 1.145 331 F HN 0.000 nan 8.300 nan 0.000 0.574