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 3p2c_1_A DATA FIRST_RESID 43 DATA SEQUENCE DNRPEISNRL FRSNAVEKEI LRVQKLLKNA KLAWXFTNCF PNTLDTTVHF DATA SEQUENCE RKGSDGKPDT FVYTGDIHAX WLRDSGAQVW PYVQLANSDP ELKEXLAGVI DATA SEQUENCE LRQFKCINID PYANAFNDGA IPDGHWXSDL TDXKPELHER KWEIDSLCYP DATA SEQUENCE LRLAYHYWKT TGDASIFNEE WIQAITNVLK TFKEQQRKDG VGPYKFQRKT DATA SEQUENCE ERALDTVSND GLGAPVKPVG LIVSSFRPSD DATTLQFLVP SNFFAVSSLR DATA SEQUENCE KAAEILEKVN KKTALSKECK DLAQEVETAL KKYAVYNHPK YGKIYAFEVD DATA SEQUENCE GFGNHHLXDD ANVPSLLAXP YLGDVNVNDP IYQNTRRFVW SEDNPYFFKG DATA SEQUENCE KAGEGIGGPH IGYDXVWPXS IXXKAFTSQN DAEIKTCIKX LXDTDAGTGF DATA SEQUENCE XHESFHKDNP KKFTRAWFAW QNTLFGELIL KLVNEGKVDL LNSIQ 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 43 D HA 0.000 nan 4.640 nan 0.000 0.175 43 D C 0.000 176.416 176.300 0.194 0.000 2.045 43 D CA 0.000 54.180 54.000 0.300 0.000 0.868 43 D CB 0.000 40.880 40.800 0.133 0.000 0.688 44 N N -0.612 118.109 118.700 0.035 0.000 2.251 44 N HA 0.189 4.931 4.740 0.003 0.000 0.217 44 N C -0.314 175.269 175.510 0.122 0.000 1.124 44 N CA -0.169 52.918 53.050 0.061 0.000 0.843 44 N CB 0.116 38.584 38.487 -0.031 0.000 1.024 44 N HN 0.219 nan 8.380 nan 0.000 0.501 45 R N 1.058 121.600 120.500 0.070 0.000 2.679 45 R HA 0.217 4.559 4.340 0.003 0.000 0.269 45 R C -2.058 174.282 176.300 0.066 0.000 1.076 45 R CA -1.138 55.016 56.100 0.090 0.000 1.160 45 R CB -0.284 30.052 30.300 0.059 0.000 1.054 45 R HN 0.011 nan 8.270 nan 0.000 0.507 46 P HA -0.072 nan 4.420 nan 0.000 0.269 46 P C -0.633 176.678 177.300 0.019 0.000 1.217 46 P CA 0.100 63.203 63.100 0.006 0.000 0.783 46 P CB 0.396 32.086 31.700 -0.017 0.000 0.898 47 E N 1.070 121.278 120.200 0.013 0.000 2.467 47 E HA -0.065 4.287 4.350 0.003 0.000 0.264 47 E C 1.596 178.203 176.600 0.013 0.000 1.020 47 E CA 0.329 56.738 56.400 0.015 0.000 0.945 47 E CB 0.281 29.987 29.700 0.010 0.000 0.942 47 E HN 0.380 nan 8.360 nan 0.000 0.449 48 I N 1.631 122.210 120.570 0.014 0.000 2.185 48 I HA -0.381 3.791 4.170 0.003 0.000 0.246 48 I C 2.333 178.452 176.117 0.003 0.000 1.088 48 I CA 1.989 63.294 61.300 0.008 0.000 1.347 48 I CB -0.348 37.655 38.000 0.006 0.000 1.041 48 I HN 0.445 nan 8.210 nan 0.000 0.415 49 S N 0.208 115.911 115.700 0.004 0.000 2.515 49 S HA -0.050 4.423 4.470 0.003 0.000 0.231 49 S C 1.462 176.067 174.600 0.008 0.000 0.987 49 S CA 0.756 58.958 58.200 0.004 0.000 0.936 49 S CB -0.323 62.881 63.200 0.006 0.000 0.766 49 S HN 0.419 nan 8.310 nan 0.000 0.528 50 N N 1.255 119.959 118.700 0.007 0.000 2.280 50 N HA 0.183 4.925 4.740 0.003 0.000 0.192 50 N C -0.093 175.425 175.510 0.013 0.000 1.109 50 N CA 0.060 53.115 53.050 0.008 0.000 0.855 50 N CB 0.060 38.544 38.487 -0.005 0.000 0.974 50 N HN 0.502 nan 8.380 nan 0.000 0.482 51 R N 0.608 121.117 120.500 0.014 0.000 2.442 51 R HA 0.198 4.540 4.340 0.003 0.000 0.291 51 R C 1.247 177.567 176.300 0.032 0.000 1.069 51 R CA -0.118 55.996 56.100 0.025 0.000 1.022 51 R CB 1.143 31.454 30.300 0.019 0.000 0.976 51 R HN 0.051 nan 8.270 nan 0.000 0.443 52 L N 2.011 123.268 121.223 0.056 0.000 2.131 52 L HA 0.098 4.440 4.340 0.003 0.000 0.206 52 L C 0.427 177.372 176.870 0.126 0.000 1.087 52 L CA 0.929 55.803 54.840 0.057 0.000 0.767 52 L CB 0.125 42.177 42.059 -0.012 0.000 0.917 52 L HN 0.459 nan 8.230 nan 0.000 0.441 53 F N -0.172 119.766 119.950 -0.021 0.000 2.561 53 F HA 0.465 4.994 4.527 0.003 0.000 0.313 53 F C -0.202 175.559 175.800 -0.066 0.000 1.126 53 F CA -0.919 57.062 58.000 -0.033 0.000 0.918 53 F CB 1.319 40.296 39.000 -0.037 0.000 1.199 53 F HN -0.290 nan 8.300 nan 0.000 0.444 54 R N 3.786 123.960 120.500 -0.542 0.000 2.445 54 R HA 0.602 4.944 4.340 0.003 0.000 0.308 54 R C -1.417 174.659 176.300 -0.373 0.000 0.961 54 R CA -0.439 55.469 56.100 -0.320 0.000 0.862 54 R CB 1.677 31.829 30.300 -0.247 0.000 1.144 54 R HN 0.661 nan 8.270 nan 0.000 0.447 55 S N 3.225 118.857 115.700 -0.113 0.000 2.498 55 S HA 0.202 4.674 4.470 0.003 0.000 0.317 55 S C 0.468 175.037 174.600 -0.050 0.000 1.090 55 S CA -0.868 57.300 58.200 -0.054 0.000 1.089 55 S CB 1.068 64.255 63.200 -0.021 0.000 0.997 55 S HN 0.753 nan 8.310 nan 0.000 0.470 56 N N 3.965 122.637 118.700 -0.047 0.000 2.061 56 N HA -0.158 4.584 4.740 0.003 0.000 0.193 56 N C 1.927 177.446 175.510 0.016 0.000 1.030 56 N CA 1.819 54.858 53.050 -0.018 0.000 0.856 56 N CB -0.685 37.789 38.487 -0.021 0.000 1.023 56 N HN 0.774 nan 8.380 nan 0.000 0.424 57 A N 0.702 123.535 122.820 0.021 0.000 1.930 57 A HA -0.042 4.280 4.320 0.003 0.000 0.217 57 A C 2.580 180.231 177.584 0.110 0.000 1.175 57 A CA 1.142 53.214 52.037 0.057 0.000 0.627 57 A CB -0.669 18.361 19.000 0.051 0.000 0.815 57 A HN 0.116 nan 8.150 nan 0.000 0.443 58 V N 0.418 120.378 119.914 0.077 0.000 2.343 58 V HA -0.204 3.918 4.120 0.003 0.000 0.247 58 V C 2.532 178.740 176.094 0.190 0.000 1.051 58 V CA 2.078 64.465 62.300 0.145 0.000 1.036 58 V CB -0.694 31.060 31.823 -0.116 0.000 0.654 58 V HN 0.516 nan 8.190 nan 0.000 0.451 59 E N 0.238 120.497 120.200 0.098 0.000 2.110 59 E HA -0.254 4.098 4.350 0.003 0.000 0.193 59 E C 2.164 178.838 176.600 0.125 0.000 0.988 59 E CA 1.339 57.801 56.400 0.104 0.000 0.804 59 E CB -0.270 29.461 29.700 0.052 0.000 0.745 59 E HN 0.619 nan 8.360 nan 0.000 0.458 60 K N 0.788 121.253 120.400 0.108 0.000 2.097 60 K HA -0.142 4.180 4.320 0.003 0.000 0.205 60 K C 1.848 178.522 176.600 0.124 0.000 1.050 60 K CA 1.026 57.370 56.287 0.094 0.000 0.938 60 K CB 0.216 32.757 32.500 0.069 0.000 0.718 60 K HN -0.133 nan 8.250 nan 0.000 0.442 61 E N 0.857 121.168 120.200 0.186 0.000 2.106 61 E HA -0.129 4.223 4.350 0.003 0.000 0.192 61 E C 1.995 178.750 176.600 0.258 0.000 0.984 61 E CA 0.878 57.400 56.400 0.203 0.000 0.806 61 E CB -0.122 29.752 29.700 0.289 0.000 0.750 61 E HN 0.423 nan 8.360 nan 0.000 0.458 62 I N 0.716 121.507 120.570 0.368 0.000 2.179 62 I HA -0.277 3.895 4.170 0.003 0.000 0.242 62 I C 2.382 178.638 176.117 0.232 0.000 1.088 62 I CA 0.882 62.440 61.300 0.430 0.000 1.357 62 I CB -0.260 37.949 38.000 0.348 0.000 1.051 62 I HN 0.055 nan 8.210 nan 0.000 0.409 63 L N 0.229 121.545 121.223 0.154 0.000 2.042 63 L HA -0.240 4.102 4.340 0.003 0.000 0.210 63 L C 2.783 179.684 176.870 0.052 0.000 1.076 63 L CA 1.329 56.225 54.840 0.093 0.000 0.749 63 L CB -0.669 41.432 42.059 0.071 0.000 0.893 63 L HN 0.276 nan 8.230 nan 0.000 0.432 64 R N 0.225 120.749 120.500 0.040 0.000 2.080 64 R HA -0.163 4.179 4.340 0.003 0.000 0.236 64 R C 2.175 178.435 176.300 -0.066 0.000 1.137 64 R CA 1.956 58.050 56.100 -0.011 0.000 0.943 64 R CB -0.275 30.016 30.300 -0.016 0.000 0.846 64 R HN 0.162 nan 8.270 nan 0.000 0.431 65 V N 1.317 121.157 119.914 -0.123 0.000 2.358 65 V HA -0.216 3.906 4.120 0.003 0.000 0.246 65 V C 2.407 178.414 176.094 -0.145 0.000 1.047 65 V CA 1.821 63.951 62.300 -0.283 0.000 1.035 65 V CB -0.552 30.792 31.823 -0.799 0.000 0.658 65 V HN 0.443 nan 8.190 nan 0.000 0.452 66 Q N -0.035 119.753 119.800 -0.020 0.000 2.112 66 Q HA -0.260 4.082 4.340 0.003 0.000 0.206 66 Q C 2.258 178.261 176.000 0.005 0.000 0.987 66 Q CA 1.700 57.522 55.803 0.032 0.000 0.858 66 Q CB -0.216 28.572 28.738 0.083 0.000 0.905 66 Q HN 0.600 nan 8.270 nan 0.000 0.420 67 K N 0.004 120.399 120.400 -0.007 0.000 2.296 67 K HA -0.012 4.310 4.320 0.003 0.000 0.200 67 K C 1.846 178.428 176.600 -0.030 0.000 1.048 67 K CA 0.524 56.804 56.287 -0.012 0.000 0.966 67 K CB 0.210 32.706 32.500 -0.007 0.000 0.754 67 K HN 0.181 nan 8.250 nan 0.000 0.466 68 L N 0.593 121.783 121.223 -0.055 0.000 2.249 68 L HA 0.076 4.418 4.340 0.003 0.000 0.207 68 L C 0.591 177.422 176.870 -0.064 0.000 1.090 68 L CA 0.173 54.972 54.840 -0.067 0.000 0.802 68 L CB 0.183 42.183 42.059 -0.099 0.000 0.947 68 L HN 0.063 nan 8.230 nan 0.000 0.453 69 L N 0.434 121.617 121.223 -0.067 0.000 2.290 69 L HA 0.132 4.474 4.340 0.003 0.000 0.284 69 L C 1.059 177.916 176.870 -0.021 0.000 1.078 69 L CA -0.069 54.740 54.840 -0.052 0.000 0.815 69 L CB 1.181 43.205 42.059 -0.058 0.000 1.162 69 L HN 0.052 nan 8.230 nan 0.000 0.435 70 K N 1.166 121.555 120.400 -0.019 0.000 2.305 70 K HA 0.011 4.333 4.320 0.003 0.000 0.199 70 K C 0.669 177.269 176.600 -0.001 0.000 1.047 70 K CA 0.172 56.453 56.287 -0.010 0.000 0.976 70 K CB 0.134 32.625 32.500 -0.015 0.000 0.765 70 K HN 0.485 nan 8.250 nan 0.000 0.474 71 N N 1.197 119.900 118.700 0.006 0.000 2.401 71 N HA 0.067 4.809 4.740 0.003 0.000 0.255 71 N C 0.390 175.926 175.510 0.044 0.000 1.110 71 N CA 0.033 53.096 53.050 0.021 0.000 0.949 71 N CB 1.500 40.003 38.487 0.027 0.000 1.110 71 N HN 0.049 nan 8.380 nan 0.000 0.490 72 A N 4.928 127.768 122.820 0.032 0.000 1.902 72 A HA -0.155 4.167 4.320 0.003 0.000 0.217 72 A C 2.081 179.725 177.584 0.101 0.000 1.181 72 A CA 1.325 53.387 52.037 0.042 0.000 0.623 72 A CB -0.324 18.667 19.000 -0.014 0.000 0.818 72 A HN 0.790 nan 8.150 nan 0.000 0.443 73 K N -0.829 119.623 120.400 0.088 0.000 2.097 73 K HA -0.136 4.186 4.320 0.003 0.000 0.206 73 K C 1.871 178.652 176.600 0.301 0.000 1.049 73 K CA 1.480 57.889 56.287 0.203 0.000 0.933 73 K CB -0.258 32.320 32.500 0.129 0.000 0.717 73 K HN 0.327 nan 8.250 nan 0.000 0.442 74 L N 0.902 122.247 121.223 0.203 0.000 2.056 74 L HA -0.037 4.305 4.340 0.003 0.000 0.207 74 L C 2.202 179.225 176.870 0.256 0.000 1.078 74 L CA 2.009 56.984 54.840 0.225 0.000 0.749 74 L CB -0.760 41.386 42.059 0.145 0.000 0.901 74 L HN 0.223 nan 8.230 nan 0.000 0.433 75 A N -1.109 121.832 122.820 0.202 0.000 1.908 75 A HA -0.214 4.108 4.320 0.003 0.000 0.218 75 A C 1.256 179.024 177.584 0.306 0.000 1.181 75 A CA 1.145 53.309 52.037 0.211 0.000 0.627 75 A CB -1.221 17.860 19.000 0.135 0.000 0.818 75 A HN 0.604 nan 8.150 nan 0.000 0.445 79 T N 1.745 116.386 114.554 0.145 0.000 2.746 79 T HA -0.111 4.241 4.350 0.003 0.000 0.267 79 T C 1.421 176.066 174.700 -0.090 0.000 1.039 79 T CA 1.889 64.027 62.100 0.063 0.000 1.142 79 T CB -0.350 68.592 68.868 0.123 0.000 0.866 79 T HN 0.225 nan 8.240 nan 0.000 0.444 80 N N 0.611 119.141 118.700 -0.282 0.000 2.120 80 N HA -0.044 4.698 4.740 0.003 0.000 0.188 80 N C 2.017 177.459 175.510 -0.113 0.000 1.024 80 N CA 0.977 53.787 53.050 -0.400 0.000 0.852 80 N CB -0.671 37.159 38.487 -1.095 0.000 1.003 80 N HN 0.412 nan 8.380 nan 0.000 0.424 81 C N -0.276 118.963 119.300 -0.102 0.000 2.564 81 C HA 0.148 4.610 4.460 0.003 0.000 0.281 81 C C 2.473 177.537 174.990 0.122 0.000 1.314 81 C CA -0.577 58.493 59.018 0.087 0.000 1.706 81 C CB -1.261 26.561 27.740 0.136 0.000 2.109 81 C HN 0.319 nan 8.230 nan 0.000 0.502 82 F N 3.586 123.394 119.950 -0.237 0.000 2.126 82 F HA -0.058 4.471 4.527 0.003 0.000 0.299 82 F C -0.556 175.289 175.800 0.075 0.000 1.096 82 F CA 1.536 59.394 58.000 -0.236 0.000 1.255 82 F CB -1.325 37.178 39.000 -0.829 0.000 0.997 82 F HN 0.199 nan 8.300 nan 0.000 0.479 83 P HA -0.042 nan 4.420 nan 0.000 0.261 83 P C 1.003 178.354 177.300 0.084 0.000 1.268 83 P CA 0.507 63.572 63.100 -0.060 0.000 0.833 83 P CB -0.531 31.153 31.700 -0.025 0.000 1.231 84 N N 0.614 119.407 118.700 0.155 0.000 2.104 84 N HA -0.118 4.624 4.740 0.003 0.000 0.190 84 N C 1.268 176.933 175.510 0.259 0.000 1.024 84 N CA 1.628 54.817 53.050 0.232 0.000 0.853 84 N CB -0.113 38.559 38.487 0.307 0.000 1.008 84 N HN -0.007 nan 8.380 nan 0.000 0.424 85 T N 1.946 116.655 114.554 0.257 0.000 2.652 85 T HA -0.077 4.275 4.350 0.003 0.000 0.267 85 T C 2.032 176.863 174.700 0.220 0.000 1.039 85 T CA 0.975 63.232 62.100 0.261 0.000 1.153 85 T CB -0.181 68.845 68.868 0.263 0.000 0.863 85 T HN 0.199 nan 8.240 nan 0.000 0.428 86 L N 0.778 122.101 121.223 0.166 0.000 2.046 86 L HA -0.111 4.231 4.340 0.003 0.000 0.208 86 L C 2.486 179.442 176.870 0.143 0.000 1.077 86 L CA 1.219 56.123 54.840 0.107 0.000 0.747 86 L CB -0.688 41.367 42.059 -0.006 0.000 0.896 86 L HN 0.168 nan 8.230 nan 0.000 0.432 87 D N -0.430 120.045 120.400 0.124 0.000 2.144 87 D HA -0.147 4.495 4.640 0.003 0.000 0.199 87 D C 2.038 178.412 176.300 0.125 0.000 0.984 87 D CA 2.065 56.129 54.000 0.107 0.000 0.834 87 D CB 0.030 40.888 40.800 0.096 0.000 0.955 87 D HN 0.441 nan 8.370 nan 0.000 0.465 88 T N -4.726 109.952 114.554 0.206 0.000 2.986 88 T HA 0.085 4.437 4.350 0.003 0.000 0.264 88 T C 1.354 176.326 174.700 0.453 0.000 0.964 88 T CA 0.674 62.944 62.100 0.282 0.000 0.895 88 T CB 0.292 69.344 68.868 0.307 0.000 1.163 88 T HN 0.093 nan 8.240 nan 0.000 0.517 89 T N -0.909 113.865 114.554 0.366 0.000 3.041 89 T HA 0.426 4.778 4.350 0.003 0.000 0.276 89 T C 0.047 174.946 174.700 0.332 0.000 0.948 89 T CA -0.136 62.214 62.100 0.416 0.000 0.885 89 T CB 0.228 69.299 68.868 0.338 0.000 1.175 89 T HN 0.134 nan 8.240 nan 0.000 0.529 90 V N 3.434 123.440 119.914 0.154 0.000 2.383 90 V HA 0.387 4.509 4.120 0.003 0.000 0.275 90 V C -0.542 175.557 176.094 0.008 0.000 1.036 90 V CA -0.706 61.655 62.300 0.102 0.000 0.889 90 V CB 0.606 32.439 31.823 0.015 0.000 0.985 90 V HN 0.520 nan 8.190 nan 0.000 0.459 91 H N 5.476 124.710 119.070 0.274 0.000 2.725 91 H HA 0.271 4.829 4.556 0.003 0.000 0.283 91 H C -0.771 174.709 175.328 0.253 0.000 1.110 91 H CA -0.334 55.886 56.048 0.287 0.000 1.289 91 H CB 1.242 31.187 29.762 0.304 0.000 1.400 91 H HN 0.580 nan 8.280 nan 0.000 0.493 92 F N 5.767 125.847 119.950 0.217 0.000 2.394 92 F HA 0.391 4.920 4.527 0.003 0.000 0.340 92 F C -0.046 175.857 175.800 0.171 0.000 1.105 92 F CA -0.690 57.411 58.000 0.167 0.000 1.124 92 F CB 0.549 39.690 39.000 0.235 0.000 1.145 92 F HN 0.460 nan 8.300 nan 0.000 0.505 93 R N 4.209 124.145 120.500 -0.940 0.000 2.752 93 R HA 0.430 4.772 4.340 0.003 0.000 0.271 93 R C -1.818 173.964 176.300 -0.863 0.000 1.026 93 R CA -1.047 54.584 56.100 -0.781 0.000 0.901 93 R CB 1.140 31.280 30.300 -0.267 0.000 1.243 93 R HN 0.599 nan 8.270 nan 0.000 0.463 94 K N 0.784 120.914 120.400 -0.450 0.000 2.201 94 K HA 0.358 4.680 4.320 0.003 0.000 0.278 94 K C 0.467 176.985 176.600 -0.138 0.000 1.027 94 K CA -0.390 55.762 56.287 -0.226 0.000 0.909 94 K CB 1.757 34.205 32.500 -0.087 0.000 1.062 94 K HN 0.764 nan 8.250 nan 0.000 0.465 95 G N 0.671 109.413 108.800 -0.097 0.000 2.634 95 G HA2 -0.044 3.918 3.960 0.003 0.000 0.255 95 G HA3 -0.044 3.918 3.960 0.003 0.000 0.255 95 G C 1.109 175.988 174.900 -0.036 0.000 1.205 95 G CA -0.364 44.700 45.100 -0.060 0.000 0.884 95 G HN 0.638 nan 8.290 nan 0.000 0.549 96 S N -0.290 115.395 115.700 -0.025 0.000 2.400 96 S HA -0.193 4.279 4.470 0.003 0.000 0.232 96 S C 1.573 176.170 174.600 -0.006 0.000 1.025 96 S CA 1.777 59.968 58.200 -0.013 0.000 0.993 96 S CB -0.230 62.965 63.200 -0.009 0.000 0.808 96 S HN 0.705 nan 8.310 nan 0.000 0.478 97 D N 0.503 120.900 120.400 -0.004 0.000 2.349 97 D HA 0.229 4.871 4.640 0.003 0.000 0.224 97 D C 1.473 177.777 176.300 0.006 0.000 1.029 97 D CA 0.742 54.743 54.000 0.003 0.000 0.879 97 D CB -0.569 40.235 40.800 0.006 0.000 0.906 97 D HN 0.635 nan 8.370 nan 0.000 0.528 98 G N 0.108 108.910 108.800 0.003 0.000 2.284 98 G HA2 -0.287 3.675 3.960 0.003 0.000 0.230 98 G HA3 -0.287 3.675 3.960 0.003 0.000 0.230 98 G C 0.263 175.173 174.900 0.015 0.000 1.021 98 G CA 0.069 45.175 45.100 0.011 0.000 0.619 98 G HN 0.462 nan 8.290 nan 0.000 0.510 99 K N 2.423 122.828 120.400 0.008 0.000 2.237 99 K HA 0.423 4.745 4.320 0.003 0.000 0.270 99 K C -2.140 174.462 176.600 0.003 0.000 1.015 99 K CA -1.300 54.994 56.287 0.012 0.000 0.949 99 K CB 1.093 33.597 32.500 0.007 0.000 0.976 99 K HN 0.176 nan 8.250 nan 0.000 0.472 100 P HA 0.007 nan 4.420 nan 0.000 0.269 100 P C -1.093 176.207 177.300 -0.000 0.000 1.209 100 P CA 0.133 63.282 63.100 0.081 0.000 0.776 100 P CB 0.664 32.509 31.700 0.241 0.000 0.876 101 D N 0.566 120.923 120.400 -0.073 0.000 2.970 101 D HA 0.375 5.017 4.640 0.003 0.000 0.230 101 D C -1.418 174.870 176.300 -0.019 0.000 1.276 101 D CA -0.271 53.697 54.000 -0.054 0.000 0.910 101 D CB 1.163 41.921 40.800 -0.069 0.000 1.590 101 D HN 0.078 nan 8.370 nan 0.000 0.551 102 T N 3.451 118.034 114.554 0.047 0.000 2.840 102 T HA 0.366 4.718 4.350 0.003 0.000 0.287 102 T C -0.984 173.763 174.700 0.078 0.000 0.991 102 T CA -0.439 61.727 62.100 0.110 0.000 0.964 102 T CB 0.368 69.296 68.868 0.101 0.000 0.954 102 T HN 0.246 nan 8.240 nan 0.000 0.438 103 F N 3.663 123.612 119.950 -0.001 0.000 2.410 103 F HA 0.613 5.141 4.527 0.003 0.000 0.349 103 F C -0.498 175.268 175.800 -0.056 0.000 1.117 103 F CA -0.621 57.327 58.000 -0.087 0.000 1.104 103 F CB 0.917 39.825 39.000 -0.153 0.000 1.122 103 F HN 0.252 nan 8.300 nan 0.000 0.483 104 V N 7.092 126.686 119.914 -0.533 0.000 2.380 104 V HA 0.235 4.357 4.120 0.003 0.000 0.286 104 V C -0.713 175.160 176.094 -0.370 0.000 1.015 104 V CA -0.945 61.208 62.300 -0.245 0.000 0.834 104 V CB 0.530 32.259 31.823 -0.157 0.000 1.009 104 V HN 0.546 nan 8.190 nan 0.000 0.428 105 Y N 2.161 122.495 120.300 0.056 0.000 2.326 105 Y HA 0.156 4.708 4.550 0.003 0.000 0.333 105 Y C 2.017 177.893 175.900 -0.039 0.000 1.240 105 Y CA 0.287 58.403 58.100 0.027 0.000 1.365 105 Y CB 0.865 39.395 38.460 0.118 0.000 1.289 105 Y HN 0.593 nan 8.280 nan 0.000 0.548 106 T N 0.499 115.098 114.554 0.075 0.000 2.951 106 T HA 0.189 4.541 4.350 0.003 0.000 0.268 106 T C 1.134 175.649 174.700 -0.309 0.000 1.073 106 T CA 1.262 63.303 62.100 -0.097 0.000 1.134 106 T CB -0.401 68.318 68.868 -0.249 0.000 0.884 106 T HN 1.087 nan 8.240 nan 0.000 0.479 107 G N 1.894 110.386 108.800 -0.513 0.000 2.145 107 G HA2 -0.205 3.757 3.960 0.003 0.000 0.203 107 G HA3 -0.205 3.757 3.960 0.003 0.000 0.203 107 G C 0.089 174.135 174.900 -1.425 0.000 1.096 107 G CA 0.274 44.394 45.100 -1.634 0.000 1.282 107 G HN 0.410 nan 8.290 nan 0.000 0.474 108 D N 1.358 121.143 120.400 -1.026 0.000 2.371 108 D HA 0.145 4.787 4.640 0.003 0.000 0.221 108 D C 1.132 177.333 176.300 -0.165 0.000 0.986 108 D CA 0.510 54.344 54.000 -0.276 0.000 0.899 108 D CB -0.195 40.628 40.800 0.039 0.000 0.902 108 D HN 0.646 nan 8.370 nan 0.000 0.530 109 I N 0.624 121.055 120.570 -0.231 0.000 2.321 109 I HA 0.170 4.343 4.170 0.003 0.000 0.291 109 I C -0.315 175.837 176.117 0.058 0.000 0.998 109 I CA -1.048 60.213 61.300 -0.066 0.000 1.227 109 I CB 1.087 39.025 38.000 -0.103 0.000 1.368 109 I HN -0.151 nan 8.210 nan 0.000 0.466 110 H N 6.224 125.306 119.070 0.019 0.000 2.855 110 H HA 0.643 5.201 4.556 0.003 0.000 0.238 110 H C -0.370 175.138 175.328 0.301 0.000 1.847 110 H CA -0.037 56.065 56.048 0.090 0.000 1.368 110 H CB -0.036 29.703 29.762 -0.038 0.000 1.758 110 H HN 0.780 nan 8.280 nan 0.000 0.546 114 L N 1.678 122.997 121.223 0.159 0.000 2.012 114 L HA -0.250 4.092 4.340 0.003 0.000 0.210 114 L C 2.603 179.465 176.870 -0.013 0.000 1.073 114 L CA 2.015 56.895 54.840 0.066 0.000 0.748 114 L CB -0.506 41.627 42.059 0.124 0.000 0.891 114 L HN 0.464 nan 8.230 nan 0.000 0.431 115 R N 0.359 120.845 120.500 -0.023 0.000 2.082 115 R HA -0.246 4.097 4.340 0.003 0.000 0.234 115 R C 2.196 177.993 176.300 -0.838 0.000 1.136 115 R CA 2.350 58.163 56.100 -0.478 0.000 0.935 115 R CB -0.598 29.515 30.300 -0.312 0.000 0.842 115 R HN 0.410 nan 8.270 nan 0.000 0.430 116 D N -0.168 119.917 120.400 -0.526 0.000 2.097 116 D HA -0.161 4.481 4.640 0.003 0.000 0.195 116 D C 1.853 177.908 176.300 -0.410 0.000 0.989 116 D CA 1.962 55.605 54.000 -0.595 0.000 0.827 116 D CB -0.031 40.641 40.800 -0.212 0.000 0.966 116 D HN 0.435 nan 8.370 nan 0.000 0.456 117 S N 0.013 115.575 115.700 -0.230 0.000 2.368 117 S HA -0.078 4.394 4.470 0.003 0.000 0.225 117 S C 2.367 176.870 174.600 -0.162 0.000 1.030 117 S CA 1.514 59.609 58.200 -0.176 0.000 0.999 117 S CB -1.180 61.913 63.200 -0.179 0.000 0.844 117 S HN 0.327 nan 8.310 nan 0.000 0.459 118 G N 1.235 109.922 108.800 -0.188 0.000 2.450 118 G HA2 0.072 4.034 3.960 0.003 0.000 0.220 118 G HA3 0.072 4.034 3.960 0.003 0.000 0.220 118 G C 1.574 176.463 174.900 -0.019 0.000 1.130 118 G CA 0.894 45.964 45.100 -0.049 0.000 0.760 118 G HN 0.829 nan 8.290 nan 0.000 0.557 119 A N -0.184 122.423 122.820 -0.354 0.000 1.943 119 A HA 0.157 4.479 4.320 0.003 0.000 0.213 119 A C 2.245 179.798 177.584 -0.052 0.000 1.181 119 A CA 1.306 53.178 52.037 -0.274 0.000 0.653 119 A CB -0.212 18.244 19.000 -0.906 0.000 0.833 119 A HN 0.375 nan 8.150 nan 0.000 0.451 120 Q N -0.170 119.557 119.800 -0.123 0.000 2.135 120 Q HA -0.140 4.202 4.340 0.003 0.000 0.204 120 Q C 1.894 177.851 176.000 -0.072 0.000 0.981 120 Q CA 2.100 57.896 55.803 -0.012 0.000 0.856 120 Q CB -0.264 28.478 28.738 0.007 0.000 0.902 120 Q HN 0.726 nan 8.270 nan 0.000 0.425 121 V N -3.509 116.392 119.914 -0.022 0.000 3.660 121 V HA 0.015 4.137 4.120 0.003 0.000 0.276 121 V C 1.606 177.697 176.094 -0.005 0.000 1.317 121 V CA -0.178 62.097 62.300 -0.041 0.000 1.097 121 V CB -0.745 31.142 31.823 0.107 0.000 0.863 121 V HN 0.473 nan 8.190 nan 0.000 0.438 122 W N 3.327 124.595 121.300 -0.054 0.000 2.290 122 W HA -0.125 4.538 4.660 0.004 0.000 0.323 122 W C -0.947 175.635 176.519 0.105 0.000 1.260 122 W CA 2.893 60.287 57.345 0.082 0.000 1.266 122 W CB -1.546 27.988 29.460 0.125 0.000 1.149 122 W HN 0.385 nan 8.180 nan 0.000 0.482 123 P HA -0.140 nan 4.420 nan 0.000 0.234 123 P C 0.734 178.119 177.300 0.142 0.000 1.167 123 P CA 1.382 64.532 63.100 0.084 0.000 0.763 123 P CB -0.612 31.262 31.700 0.290 0.000 0.835 124 Y N -0.952 119.397 120.300 0.081 0.000 2.517 124 Y HA -0.002 4.550 4.550 0.003 0.000 0.281 124 Y C 2.470 178.353 175.900 -0.029 0.000 1.125 124 Y CA -0.526 57.594 58.100 0.032 0.000 1.283 124 Y CB -1.529 36.905 38.460 -0.043 0.000 1.042 124 Y HN -0.231 nan 8.280 nan 0.000 0.547 125 V N 1.288 121.205 119.914 0.005 0.000 2.392 125 V HA -0.342 3.780 4.120 0.003 0.000 0.249 125 V C 2.376 178.354 176.094 -0.194 0.000 1.059 125 V CA 2.266 64.468 62.300 -0.164 0.000 1.051 125 V CB -0.885 30.668 31.823 -0.451 0.000 0.658 125 V HN 0.529 nan 8.190 nan 0.000 0.455 126 Q N 0.108 119.844 119.800 -0.107 0.000 2.368 126 Q HA -0.149 4.193 4.340 0.003 0.000 0.210 126 Q C 1.795 177.792 176.000 -0.005 0.000 0.982 126 Q CA 1.688 57.462 55.803 -0.048 0.000 0.884 126 Q CB -0.333 28.429 28.738 0.040 0.000 0.933 126 Q HN 0.598 nan 8.270 nan 0.000 0.460 127 L N -0.160 121.089 121.223 0.043 0.000 2.585 127 L HA 0.286 4.628 4.340 0.003 0.000 0.226 127 L C 2.280 179.151 176.870 0.002 0.000 1.113 127 L CA 0.214 55.085 54.840 0.053 0.000 0.876 127 L CB -0.103 42.031 42.059 0.126 0.000 1.072 127 L HN 0.228 nan 8.230 nan 0.000 0.468 128 A N 0.648 123.445 122.820 -0.039 0.000 1.972 128 A HA -0.170 4.152 4.320 0.003 0.000 0.219 128 A C 1.876 179.415 177.584 -0.075 0.000 1.169 128 A CA 1.443 53.447 52.037 -0.055 0.000 0.635 128 A CB -0.362 18.581 19.000 -0.096 0.000 0.810 128 A HN 0.403 nan 8.150 nan 0.000 0.446 129 N N 0.342 118.985 118.700 -0.095 0.000 2.512 129 N HA -0.087 4.655 4.740 0.003 0.000 0.183 129 N C 1.600 177.079 175.510 -0.051 0.000 1.073 129 N CA 1.395 54.392 53.050 -0.087 0.000 0.911 129 N CB -0.150 38.277 38.487 -0.100 0.000 0.964 129 N HN 0.654 nan 8.380 nan 0.000 0.447 130 S N -1.449 114.232 115.700 -0.032 0.000 2.540 130 S HA 0.093 4.565 4.470 0.003 0.000 0.218 130 S C 0.078 174.672 174.600 -0.011 0.000 0.977 130 S CA -0.291 57.899 58.200 -0.016 0.000 0.918 130 S CB 0.579 63.777 63.200 -0.002 0.000 0.806 130 S HN -0.011 nan 8.310 nan 0.000 0.496 131 D N 1.083 121.475 120.400 -0.014 0.000 2.323 131 D HA 0.379 5.021 4.640 0.003 0.000 0.242 131 D C -2.571 173.723 176.300 -0.010 0.000 1.347 131 D CA -1.863 52.131 54.000 -0.009 0.000 0.988 131 D CB 1.991 42.791 40.800 -0.000 0.000 1.314 131 D HN -0.128 nan 8.370 nan 0.000 0.564 132 P HA -0.084 nan 4.420 nan 0.000 0.216 132 P C 0.966 178.260 177.300 -0.010 0.000 1.150 132 P CA 1.069 64.164 63.100 -0.007 0.000 0.837 132 P CB 0.606 32.303 31.700 -0.005 0.000 0.786 133 E N -0.801 119.389 120.200 -0.018 0.000 2.047 133 E HA -0.157 4.195 4.350 0.003 0.000 0.191 133 E C 1.921 178.542 176.600 0.035 0.000 0.987 133 E CA 0.712 57.095 56.400 -0.028 0.000 0.799 133 E CB -0.756 28.904 29.700 -0.067 0.000 0.752 133 E HN 0.096 nan 8.360 nan 0.000 0.449 134 L N 1.894 123.160 121.223 0.071 0.000 2.012 134 L HA -0.222 4.120 4.340 0.003 0.000 0.210 134 L C 2.271 179.112 176.870 -0.049 0.000 1.073 134 L CA 1.906 56.762 54.840 0.027 0.000 0.748 134 L CB -0.293 41.774 42.059 0.012 0.000 0.891 134 L HN -0.065 nan 8.230 nan 0.000 0.431 135 K N -0.101 120.299 120.400 -0.000 0.000 2.026 135 K HA -0.204 4.118 4.320 0.003 0.000 0.208 135 K C 1.189 177.837 176.600 0.079 0.000 1.048 135 K CA 1.129 57.460 56.287 0.074 0.000 0.929 135 K CB -0.245 32.286 32.500 0.051 0.000 0.713 135 K HN 0.599 nan 8.250 nan 0.000 0.439 139 A N 0.889 123.461 122.820 -0.414 0.000 1.908 139 A HA -0.070 4.252 4.320 0.003 0.000 0.218 139 A C 2.127 179.519 177.584 -0.319 0.000 1.181 139 A CA 2.356 54.055 52.037 -0.563 0.000 0.627 139 A CB -1.101 17.714 19.000 -0.308 0.000 0.818 139 A HN 0.465 nan 8.150 nan 0.000 0.445 140 G N -0.772 107.954 108.800 -0.122 0.000 2.432 140 G HA2 -0.063 3.900 3.960 0.003 0.000 0.219 140 G HA3 -0.063 3.900 3.960 0.003 0.000 0.219 140 G C 1.470 176.299 174.900 -0.118 0.000 1.135 140 G CA 1.148 46.223 45.100 -0.042 0.000 0.767 140 G HN 0.323 nan 8.290 nan 0.000 0.550 141 V N 1.095 120.913 119.914 -0.159 0.000 2.295 141 V HA -0.156 3.966 4.120 0.003 0.000 0.246 141 V C 2.774 178.692 176.094 -0.292 0.000 1.049 141 V CA 1.602 63.788 62.300 -0.191 0.000 1.024 141 V CB -0.397 31.329 31.823 -0.162 0.000 0.648 141 V HN 0.389 nan 8.190 nan 0.000 0.447 142 I N -0.407 119.924 120.570 -0.399 0.000 2.179 142 I HA -0.267 3.905 4.170 0.003 0.000 0.242 142 I C 2.327 177.959 176.117 -0.809 0.000 1.088 142 I CA 1.649 62.568 61.300 -0.635 0.000 1.357 142 I CB -0.351 37.229 38.000 -0.699 0.000 1.051 142 I HN 0.241 nan 8.210 nan 0.000 0.409 143 L N 0.076 120.999 121.223 -0.499 0.000 2.083 143 L HA -0.204 4.138 4.340 0.003 0.000 0.209 143 L C 2.732 179.493 176.870 -0.182 0.000 1.083 143 L CA 1.017 55.688 54.840 -0.281 0.000 0.752 143 L CB -0.580 41.400 42.059 -0.132 0.000 0.899 143 L HN 0.222 nan 8.230 nan 0.000 0.433 144 R N 0.648 121.035 120.500 -0.189 0.000 2.081 144 R HA -0.165 4.177 4.340 0.003 0.000 0.235 144 R C 2.186 178.364 176.300 -0.204 0.000 1.131 144 R CA 1.584 57.599 56.100 -0.141 0.000 0.960 144 R CB -0.427 29.807 30.300 -0.110 0.000 0.856 144 R HN 0.389 nan 8.270 nan 0.000 0.436 145 Q N -0.912 118.722 119.800 -0.277 0.000 2.096 145 Q HA -0.141 4.201 4.340 0.003 0.000 0.204 145 Q C 1.822 177.764 176.000 -0.096 0.000 0.982 145 Q CA 1.690 57.341 55.803 -0.253 0.000 0.850 145 Q CB -0.232 28.354 28.738 -0.253 0.000 0.901 145 Q HN 0.293 nan 8.270 nan 0.000 0.422 146 F N 1.171 121.076 119.950 -0.076 0.000 2.171 146 F HA -0.124 4.405 4.527 0.003 0.000 0.300 146 F C 2.051 177.802 175.800 -0.082 0.000 1.090 146 F CA 0.963 58.944 58.000 -0.031 0.000 1.293 146 F CB -0.556 38.477 39.000 0.055 0.000 1.013 146 F HN -0.019 nan 8.300 nan 0.000 0.486 147 K N -0.444 120.000 120.400 0.073 0.000 2.063 147 K HA -0.182 4.140 4.320 0.003 0.000 0.208 147 K C 2.223 178.757 176.600 -0.110 0.000 1.048 147 K CA 1.703 57.986 56.287 -0.007 0.000 0.928 147 K CB -0.665 31.825 32.500 -0.018 0.000 0.713 147 K HN 0.245 nan 8.250 nan 0.000 0.442 148 C N 0.935 120.052 119.300 -0.306 0.000 2.413 148 C HA -0.128 4.334 4.460 0.003 0.000 0.277 148 C C 2.542 177.267 174.990 -0.441 0.000 1.228 148 C CA 0.607 59.138 59.018 -0.811 0.000 1.731 148 C CB -0.753 26.078 27.740 -1.515 0.000 2.042 148 C HN 0.423 nan 8.230 nan 0.000 0.468 149 I N 1.515 121.960 120.570 -0.209 0.000 2.264 149 I HA -0.226 3.946 4.170 0.003 0.000 0.248 149 I C 2.053 178.170 176.117 -0.001 0.000 1.111 149 I CA 1.486 62.770 61.300 -0.027 0.000 1.382 149 I CB -0.547 37.461 38.000 0.013 0.000 1.060 149 I HN 0.449 nan 8.210 nan 0.000 0.418 150 N N 0.701 119.394 118.700 -0.011 0.000 2.331 150 N HA -0.022 4.720 4.740 0.003 0.000 0.180 150 N C 1.866 177.399 175.510 0.038 0.000 1.019 150 N CA 1.047 54.094 53.050 -0.004 0.000 0.881 150 N CB -0.112 38.370 38.487 -0.009 0.000 0.972 150 N HN 0.376 nan 8.380 nan 0.000 0.435 151 I N -0.081 120.533 120.570 0.074 0.000 2.202 151 I HA -0.153 4.019 4.170 0.003 0.000 0.242 151 I C 0.064 176.294 176.117 0.188 0.000 1.091 151 I CA 1.109 62.497 61.300 0.148 0.000 1.368 151 I CB 0.118 38.257 38.000 0.232 0.000 1.058 151 I HN -0.024 nan 8.210 nan 0.000 0.410 152 D N -0.847 119.707 120.400 0.257 0.000 2.300 152 D HA 0.103 4.745 4.640 0.003 0.000 0.218 152 D C -2.213 174.229 176.300 0.237 0.000 1.326 152 D CA -1.221 52.919 54.000 0.234 0.000 0.942 152 D CB 1.394 42.336 40.800 0.235 0.000 1.495 152 D HN -0.134 nan 8.370 nan 0.000 0.545 153 P HA -0.037 nan 4.420 nan 0.000 0.237 153 P C 0.817 178.046 177.300 -0.118 0.000 1.178 153 P CA 0.422 63.490 63.100 -0.052 0.000 0.766 153 P CB 0.139 31.695 31.700 -0.240 0.000 0.876 154 Y N 0.312 120.644 120.300 0.054 0.000 2.517 154 Y HA 0.305 4.857 4.550 0.004 0.000 0.281 154 Y C 1.684 177.703 175.900 0.199 0.000 1.125 154 Y CA -0.127 58.006 58.100 0.055 0.000 1.283 154 Y CB -0.412 38.016 38.460 -0.053 0.000 1.042 154 Y HN -0.095 nan 8.280 nan 0.000 0.547 155 A N 1.135 124.116 122.820 0.268 0.000 2.354 155 A HA 0.209 4.531 4.320 0.003 0.000 0.269 155 A C 1.070 178.661 177.584 0.013 0.000 1.109 155 A CA -0.222 51.833 52.037 0.030 0.000 0.800 155 A CB 0.240 19.048 19.000 -0.321 0.000 1.045 155 A HN 0.465 nan 8.150 nan 0.000 0.489 156 N N 1.302 119.899 118.700 -0.173 0.000 2.409 156 N HA 0.193 4.935 4.740 0.003 0.000 0.174 156 N C 0.198 175.439 175.510 -0.448 0.000 1.037 156 N CA 1.031 53.961 53.050 -0.201 0.000 0.898 156 N CB 0.089 38.438 38.487 -0.231 0.000 1.010 156 N HN 0.742 nan 8.380 nan 0.000 0.445 157 A N -0.161 122.215 122.820 -0.740 0.000 2.422 157 A HA 0.688 5.010 4.320 0.003 0.000 0.302 157 A C -1.740 175.456 177.584 -0.647 0.000 1.041 157 A CA -0.653 50.908 52.037 -0.793 0.000 0.708 157 A CB 1.007 19.109 19.000 -1.497 0.000 1.257 157 A HN 0.082 nan 8.150 nan 0.000 0.414 158 F N 1.498 121.394 119.950 -0.090 0.000 2.563 158 F HA 0.459 4.989 4.527 0.005 0.000 0.316 158 F C 0.379 176.316 175.800 0.228 0.000 1.076 158 F CA -0.766 57.277 58.000 0.071 0.000 0.921 158 F CB 2.111 41.146 39.000 0.058 0.000 1.209 158 F HN 0.519 nan 8.300 nan 0.000 0.462 159 N N 0.479 119.398 118.700 0.364 0.000 2.463 159 N HA 0.080 4.822 4.740 0.003 0.000 0.270 159 N C -0.946 174.618 175.510 0.091 0.000 1.205 159 N CA -0.354 52.852 53.050 0.260 0.000 0.974 159 N CB 0.761 39.343 38.487 0.157 0.000 1.197 159 N HN 0.528 nan 8.380 nan 0.000 0.504 160 D N 0.296 120.434 120.400 -0.437 0.000 2.517 160 D HA 0.383 5.025 4.640 0.003 0.000 0.220 160 D C 0.650 176.773 176.300 -0.295 0.000 1.158 160 D CA 0.370 53.865 54.000 -0.841 0.000 0.992 160 D CB -0.670 39.316 40.800 -1.357 0.000 1.058 160 D HN 0.704 nan 8.370 nan 0.000 0.516 161 G N 1.781 110.514 108.800 -0.113 0.000 2.660 161 G HA2 0.168 4.130 3.960 0.003 0.000 0.247 161 G HA3 0.168 4.130 3.960 0.003 0.000 0.247 161 G C -0.438 174.471 174.900 0.014 0.000 1.328 161 G CA -0.445 44.633 45.100 -0.037 0.000 0.884 161 G HN 0.755 nan 8.290 nan 0.000 0.531 162 A N -0.489 122.343 122.820 0.020 0.000 2.328 162 A HA 0.727 5.049 4.320 0.003 0.000 0.284 162 A C 0.402 178.008 177.584 0.036 0.000 1.160 162 A CA -0.132 51.927 52.037 0.037 0.000 0.818 162 A CB 0.159 19.178 19.000 0.031 0.000 1.087 162 A HN 1.212 nan 8.150 nan 0.000 0.504 163 I N 4.762 125.363 120.570 0.052 0.000 2.668 163 I HA 0.210 4.382 4.170 0.003 0.000 0.276 163 I C -1.887 174.257 176.117 0.045 0.000 1.139 163 I CA -1.532 59.800 61.300 0.053 0.000 1.133 163 I CB 1.804 39.853 38.000 0.082 0.000 1.327 163 I HN 0.450 nan 8.210 nan 0.000 0.520 164 P HA -0.143 nan 4.420 nan 0.000 0.217 164 P C 0.503 177.811 177.300 0.014 0.000 1.148 164 P CA 1.417 64.530 63.100 0.022 0.000 0.828 164 P CB 0.193 31.902 31.700 0.015 0.000 0.783 165 D N -0.472 119.935 120.400 0.012 0.000 2.561 165 D HA 0.150 4.792 4.640 0.003 0.000 0.232 165 D C 1.086 177.385 176.300 -0.002 0.000 1.198 165 D CA 0.071 54.069 54.000 -0.002 0.000 0.826 165 D CB -0.213 40.584 40.800 -0.006 0.000 0.992 165 D HN 0.063 nan 8.370 nan 0.000 0.490 166 G N -0.406 108.405 108.800 0.019 0.000 2.614 166 G HA2 -0.146 3.816 3.960 0.003 0.000 0.239 166 G HA3 -0.146 3.816 3.960 0.003 0.000 0.239 166 G C 1.025 175.901 174.900 -0.040 0.000 1.240 166 G CA -0.267 44.853 45.100 0.033 0.000 0.842 166 G HN 0.305 nan 8.290 nan 0.000 0.584 167 H N 0.501 119.436 119.070 -0.224 0.000 2.426 167 H HA -0.071 4.486 4.556 0.001 0.000 0.298 167 H C 0.241 175.251 175.328 -0.531 0.000 1.107 167 H CA 1.291 57.045 56.048 -0.490 0.000 1.298 167 H CB 0.244 29.533 29.762 -0.789 0.000 1.377 167 H HN 0.570 nan 8.280 nan 0.000 0.519 171 D N 2.100 122.498 120.400 -0.005 0.000 2.478 171 D HA 0.093 4.735 4.640 0.003 0.000 0.234 171 D C 0.266 176.418 176.300 -0.247 0.000 1.154 171 D CA 0.450 54.354 54.000 -0.159 0.000 0.874 171 D CB 0.414 41.092 40.800 -0.203 0.000 1.198 171 D HN 0.292 nan 8.370 nan 0.000 0.455 172 L N 2.108 123.102 121.223 -0.382 0.000 2.391 172 L HA 0.187 4.529 4.340 0.003 0.000 0.249 172 L C 0.843 177.478 176.870 -0.393 0.000 1.308 172 L CA 0.082 54.731 54.840 -0.318 0.000 1.209 172 L CB -0.460 41.445 42.059 -0.257 0.000 1.401 172 L HN 0.241 nan 8.230 nan 0.000 0.416 173 T N -1.444 112.942 114.554 -0.281 0.000 2.718 173 T HA 0.242 4.594 4.350 0.003 0.000 0.306 173 T C -1.132 173.503 174.700 -0.109 0.000 1.485 173 T CA -0.673 61.299 62.100 -0.214 0.000 0.997 173 T CB 1.703 70.471 68.868 -0.167 0.000 1.504 173 T HN 0.223 nan 8.240 nan 0.000 0.497 177 P HA -0.142 nan 4.420 nan 0.000 0.222 177 P C 0.062 177.402 177.300 0.068 0.000 1.147 177 P CA 1.158 64.287 63.100 0.049 0.000 0.790 177 P CB 0.275 31.999 31.700 0.040 0.000 0.780 178 E N -0.967 119.283 120.200 0.084 0.000 2.418 178 E HA 0.005 4.357 4.350 0.003 0.000 0.197 178 E C 0.378 177.060 176.600 0.138 0.000 1.026 178 E CA 0.174 56.652 56.400 0.130 0.000 0.862 178 E CB -0.192 29.607 29.700 0.164 0.000 0.799 178 E HN 0.303 nan 8.360 nan 0.000 0.518 179 L N 0.378 121.626 121.223 0.042 0.000 2.307 179 L HA 0.228 4.570 4.340 0.003 0.000 0.282 179 L C 1.045 177.908 176.870 -0.011 0.000 1.051 179 L CA -0.474 54.301 54.840 -0.108 0.000 0.804 179 L CB 0.961 42.926 42.059 -0.157 0.000 1.197 179 L HN 0.018 nan 8.230 nan 0.000 0.431 180 H N 1.783 120.773 119.070 -0.134 0.000 2.372 180 H HA 0.146 4.704 4.556 0.003 0.000 0.301 180 H C 0.098 175.466 175.328 0.067 0.000 1.065 180 H CA 1.131 57.177 56.048 -0.003 0.000 1.364 180 H CB 0.659 30.403 29.762 -0.030 0.000 1.406 180 H HN 0.672 nan 8.280 nan 0.000 0.521 181 E N -0.713 119.355 120.200 -0.220 0.000 2.372 181 E HA 0.230 4.582 4.350 0.003 0.000 0.279 181 E C -1.099 175.351 176.600 -0.251 0.000 0.946 181 E CA -0.833 55.419 56.400 -0.247 0.000 0.769 181 E CB 1.353 30.847 29.700 -0.343 0.000 1.230 181 E HN 0.212 nan 8.360 nan 0.000 0.442 182 R N 3.555 124.000 120.500 -0.091 0.000 2.886 182 R HA 0.244 4.586 4.340 0.003 0.000 0.306 182 R C -0.932 175.406 176.300 0.063 0.000 1.300 182 R CA -0.262 55.863 56.100 0.042 0.000 1.441 182 R CB 0.246 30.661 30.300 0.192 0.000 1.328 182 R HN 0.286 nan 8.270 nan 0.000 0.629 183 K N 1.466 121.698 120.400 -0.281 0.000 2.285 183 K HA 0.040 4.362 4.320 0.003 0.000 0.286 183 K C -0.533 176.051 176.600 -0.026 0.000 1.072 183 K CA -0.393 55.572 56.287 -0.536 0.000 0.913 183 K CB 1.037 32.832 32.500 -1.174 0.000 1.067 183 K HN 0.297 nan 8.250 nan 0.000 0.479 184 W N 5.536 126.810 121.300 -0.043 0.000 2.529 184 W HA 0.037 4.698 4.660 0.003 0.000 0.319 184 W C -1.054 175.521 176.519 0.094 0.000 1.362 184 W CA -0.075 57.190 57.345 -0.133 0.000 1.348 184 W CB 0.390 29.445 29.460 -0.675 0.000 1.403 184 W HN 0.586 nan 8.180 nan 0.000 0.519 185 E N 6.270 126.168 120.200 -0.505 0.000 2.255 185 E HA 0.115 4.467 4.350 0.003 0.000 0.256 185 E C 0.978 177.054 176.600 -0.873 0.000 0.887 185 E CA -0.552 55.495 56.400 -0.588 0.000 0.782 185 E CB 2.044 31.664 29.700 -0.134 0.000 1.214 185 E HN 0.491 nan 8.360 nan 0.000 0.417 186 I N 2.514 122.460 120.570 -1.041 0.000 2.185 186 I HA -0.368 3.804 4.170 0.003 0.000 0.246 186 I C 2.136 178.160 176.117 -0.154 0.000 1.088 186 I CA 1.741 62.691 61.300 -0.583 0.000 1.347 186 I CB -0.245 37.539 38.000 -0.360 0.000 1.041 186 I HN 0.680 nan 8.210 nan 0.000 0.415 187 D N 0.132 120.484 120.400 -0.080 0.000 2.264 187 D HA -0.139 4.503 4.640 0.003 0.000 0.208 187 D C 1.879 178.297 176.300 0.197 0.000 0.966 187 D CA 1.170 55.237 54.000 0.112 0.000 0.864 187 D CB -0.175 40.819 40.800 0.324 0.000 0.933 187 D HN 0.275 nan 8.370 nan 0.000 0.499 188 S N 0.660 116.441 115.700 0.134 0.000 2.387 188 S HA -0.091 4.381 4.470 0.003 0.000 0.230 188 S C 2.126 176.825 174.600 0.166 0.000 1.035 188 S CA 0.743 59.049 58.200 0.177 0.000 1.014 188 S CB -0.178 63.115 63.200 0.155 0.000 0.836 188 S HN 0.365 nan 8.310 nan 0.000 0.466 189 L N -0.000 121.305 121.223 0.138 0.000 2.375 189 L HA 0.038 4.380 4.340 0.003 0.000 0.215 189 L C 2.139 179.026 176.870 0.027 0.000 1.108 189 L CA 0.272 55.166 54.840 0.091 0.000 0.830 189 L CB -0.439 41.643 42.059 0.039 0.000 0.959 189 L HN 0.415 nan 8.230 nan 0.000 0.457 190 C N -1.211 118.029 119.300 -0.099 0.000 2.500 190 C HA -0.109 4.353 4.460 0.003 0.000 0.279 190 C C 2.618 177.392 174.990 -0.360 0.000 1.288 190 C CA 0.031 58.752 59.018 -0.495 0.000 1.710 190 C CB -0.642 26.223 27.740 -1.458 0.000 2.052 190 C HN 0.411 nan 8.230 nan 0.000 0.488 191 Y N 1.694 121.916 120.300 -0.130 0.000 2.165 191 Y HA -0.116 4.436 4.550 0.004 0.000 0.286 191 Y C -0.136 175.808 175.900 0.074 0.000 1.155 191 Y CA 2.095 60.228 58.100 0.055 0.000 1.164 191 Y CB -1.844 36.649 38.460 0.056 0.000 0.978 191 Y HN 0.339 nan 8.280 nan 0.000 0.513 192 P HA -0.139 nan 4.420 nan 0.000 0.217 192 P C 1.478 178.948 177.300 0.283 0.000 1.151 192 P CA 1.190 64.406 63.100 0.192 0.000 0.828 192 P CB 0.041 31.845 31.700 0.174 0.000 0.788 193 L N -0.431 120.962 121.223 0.283 0.000 2.017 193 L HA -0.114 4.228 4.340 0.003 0.000 0.208 193 L C 2.684 179.740 176.870 0.311 0.000 1.073 193 L CA 1.752 56.786 54.840 0.324 0.000 0.745 193 L CB -1.343 40.849 42.059 0.222 0.000 0.894 193 L HN -0.113 nan 8.230 nan 0.000 0.432 194 R N -0.443 120.192 120.500 0.225 0.000 2.083 194 R HA -0.225 4.117 4.340 0.003 0.000 0.237 194 R C 2.312 178.957 176.300 0.575 0.000 1.137 194 R CA 1.825 58.115 56.100 0.318 0.000 0.951 194 R CB -0.497 29.909 30.300 0.177 0.000 0.851 194 R HN 0.257 nan 8.270 nan 0.000 0.434 195 L N 0.757 122.288 121.223 0.514 0.000 2.017 195 L HA -0.047 4.295 4.340 0.003 0.000 0.208 195 L C 2.351 179.486 176.870 0.441 0.000 1.073 195 L CA 2.215 57.389 54.840 0.556 0.000 0.745 195 L CB -0.794 41.473 42.059 0.348 0.000 0.894 195 L HN 0.297 nan 8.230 nan 0.000 0.432 196 A N -1.441 121.587 122.820 0.348 0.000 1.902 196 A HA -0.299 4.023 4.320 0.003 0.000 0.217 196 A C 2.331 180.255 177.584 0.566 0.000 1.181 196 A CA 1.899 54.132 52.037 0.326 0.000 0.623 196 A CB -1.266 17.949 19.000 0.357 0.000 0.818 196 A HN 0.638 nan 8.150 nan 0.000 0.443 197 Y N -0.359 120.224 120.300 0.472 0.000 2.181 197 Y HA -0.271 4.281 4.550 0.003 0.000 0.288 197 Y C 2.472 178.689 175.900 0.528 0.000 1.146 197 Y CA 2.487 60.907 58.100 0.532 0.000 1.164 197 Y CB -0.448 38.255 38.460 0.404 0.000 0.982 197 Y HN 0.576 nan 8.280 nan 0.000 0.515 198 H N -0.970 118.384 119.070 0.472 0.000 2.389 198 H HA -0.214 4.344 4.556 0.003 0.000 0.299 198 H C 2.035 177.403 175.328 0.066 0.000 1.081 198 H CA 2.048 58.214 56.048 0.196 0.000 1.345 198 H CB -1.001 28.823 29.762 0.105 0.000 1.393 198 H HN 0.543 nan 8.280 nan 0.000 0.520 199 Y N -0.637 119.664 120.300 0.001 0.000 2.128 199 Y HA -0.284 4.268 4.550 0.004 0.000 0.284 199 Y C 2.324 178.218 175.900 -0.010 0.000 1.154 199 Y CA 2.257 60.298 58.100 -0.098 0.000 1.149 199 Y CB -0.737 37.697 38.460 -0.044 0.000 0.976 199 Y HN 0.394 nan 8.280 nan 0.000 0.505 200 W N 1.838 123.157 121.300 0.031 0.000 2.379 200 W HA -0.133 4.529 4.660 0.003 0.000 0.307 200 W C 1.997 178.411 176.519 -0.176 0.000 1.200 200 W CA 1.962 59.296 57.345 -0.019 0.000 1.297 200 W CB -0.432 29.178 29.460 0.249 0.000 1.140 200 W HN -0.155 nan 8.180 nan 0.000 0.507 201 K N -0.162 119.981 120.400 -0.428 0.000 2.097 201 K HA -0.098 4.224 4.320 0.003 0.000 0.206 201 K C 1.937 178.274 176.600 -0.438 0.000 1.049 201 K CA 2.023 57.919 56.287 -0.652 0.000 0.933 201 K CB -1.150 31.039 32.500 -0.519 0.000 0.717 201 K HN 0.207 nan 8.250 nan 0.000 0.442 202 T N 0.556 114.886 114.554 -0.373 0.000 2.770 202 T HA -0.089 4.263 4.350 0.003 0.000 0.263 202 T C 1.968 176.457 174.700 -0.351 0.000 1.039 202 T CA 2.024 63.910 62.100 -0.356 0.000 1.142 202 T CB -0.153 68.431 68.868 -0.474 0.000 0.868 202 T HN 0.509 nan 8.240 nan 0.000 0.435 203 T N -1.706 112.585 114.554 -0.438 0.000 3.037 203 T HA 0.401 4.753 4.350 0.003 0.000 0.252 203 T C 1.891 176.418 174.700 -0.289 0.000 1.073 203 T CA 0.962 62.818 62.100 -0.406 0.000 1.091 203 T CB 0.012 68.491 68.868 -0.648 0.000 0.935 203 T HN 0.502 nan 8.240 nan 0.000 0.488 204 G N 1.580 110.208 108.800 -0.287 0.000 2.184 204 G HA2 -0.247 3.715 3.960 0.003 0.000 0.264 204 G HA3 -0.247 3.715 3.960 0.003 0.000 0.264 204 G C -0.159 174.765 174.900 0.040 0.000 0.975 204 G CA 0.210 45.210 45.100 -0.167 0.000 0.642 204 G HN 0.767 nan 8.290 nan 0.000 0.536 205 D N 0.633 121.046 120.400 0.022 0.000 2.352 205 D HA 0.634 5.276 4.640 0.003 0.000 0.245 205 D C 1.086 177.573 176.300 0.312 0.000 1.224 205 D CA 0.428 54.507 54.000 0.131 0.000 0.879 205 D CB 0.569 41.417 40.800 0.080 0.000 1.057 205 D HN 0.461 nan 8.370 nan 0.000 0.491 206 A N 2.876 125.876 122.820 0.300 0.000 2.345 206 A HA 0.056 4.378 4.320 0.003 0.000 0.225 206 A C 1.851 179.479 177.584 0.074 0.000 1.243 206 A CA 0.369 52.564 52.037 0.263 0.000 0.875 206 A CB -0.299 18.884 19.000 0.305 0.000 0.929 206 A HN 0.525 nan 8.150 nan 0.000 0.502 207 S N 0.705 116.429 115.700 0.039 0.000 2.474 207 S HA -0.145 4.327 4.470 0.003 0.000 0.235 207 S C 1.681 176.230 174.600 -0.084 0.000 0.997 207 S CA 1.069 59.274 58.200 0.008 0.000 0.949 207 S CB -0.962 62.259 63.200 0.034 0.000 0.766 207 S HN 0.817 nan 8.310 nan 0.000 0.517 208 I N -2.903 117.498 120.570 -0.282 0.000 3.001 208 I HA 0.219 4.391 4.170 0.003 0.000 0.268 208 I C 0.102 175.988 176.117 -0.386 0.000 1.267 208 I CA 0.466 61.522 61.300 -0.407 0.000 1.472 208 I CB -0.596 37.004 38.000 -0.667 0.000 1.089 208 I HN 0.035 nan 8.210 nan 0.000 0.468 209 F N 3.901 123.783 119.950 -0.113 0.000 2.759 209 F HA 0.270 4.799 4.527 0.003 0.000 0.322 209 F C 0.759 176.618 175.800 0.099 0.000 1.199 209 F CA -1.449 56.408 58.000 -0.239 0.000 1.272 209 F CB -1.246 37.419 39.000 -0.559 0.000 1.467 209 F HN 0.273 nan 8.300 nan 0.000 0.561 210 N N -0.546 118.312 118.700 0.263 0.000 2.531 210 N HA 0.110 4.852 4.740 0.003 0.000 0.301 210 N C 1.034 176.663 175.510 0.199 0.000 1.310 210 N CA -0.401 52.767 53.050 0.197 0.000 0.949 210 N CB 0.198 38.759 38.487 0.123 0.000 1.111 210 N HN 0.030 nan 8.380 nan 0.000 0.565 211 E N -0.119 120.145 120.200 0.107 0.000 2.118 211 E HA -0.163 4.189 4.350 0.003 0.000 0.195 211 E C 1.436 178.049 176.600 0.021 0.000 0.992 211 E CA 1.588 58.015 56.400 0.045 0.000 0.804 211 E CB -0.317 29.400 29.700 0.028 0.000 0.741 211 E HN 0.676 nan 8.360 nan 0.000 0.458 212 E N 0.018 120.258 120.200 0.068 0.000 2.106 212 E HA -0.163 4.189 4.350 0.003 0.000 0.192 212 E C 1.760 178.361 176.600 0.002 0.000 0.984 212 E CA 0.823 57.259 56.400 0.060 0.000 0.806 212 E CB -0.322 29.451 29.700 0.122 0.000 0.750 212 E HN 0.497 nan 8.360 nan 0.000 0.458 213 W N 1.630 122.811 121.300 -0.198 0.000 2.358 213 W HA -0.213 4.449 4.660 0.003 0.000 0.303 213 W C 1.501 177.797 176.519 -0.372 0.000 1.208 213 W CA 0.742 57.762 57.345 -0.542 0.000 1.274 213 W CB -0.056 29.216 29.460 -0.312 0.000 1.138 213 W HN -0.008 nan 8.180 nan 0.000 0.515 214 I N 1.795 122.090 120.570 -0.458 0.000 2.226 214 I HA -0.315 3.858 4.170 0.003 0.000 0.245 214 I C 2.526 178.358 176.117 -0.476 0.000 1.100 214 I CA 1.695 62.642 61.300 -0.589 0.000 1.374 214 I CB -1.534 36.300 38.000 -0.277 0.000 1.057 214 I HN 0.185 nan 8.210 nan 0.000 0.413 215 Q N 0.437 120.057 119.800 -0.299 0.000 2.096 215 Q HA -0.166 4.176 4.340 0.003 0.000 0.204 215 Q C 2.424 178.255 176.000 -0.282 0.000 0.982 215 Q CA 2.092 57.758 55.803 -0.229 0.000 0.850 215 Q CB -0.251 28.410 28.738 -0.129 0.000 0.901 215 Q HN 0.572 nan 8.270 nan 0.000 0.422 216 A N 0.629 123.244 122.820 -0.342 0.000 1.855 216 A HA -0.172 4.150 4.320 0.003 0.000 0.215 216 A C 2.056 179.378 177.584 -0.437 0.000 1.191 216 A CA 1.222 53.067 52.037 -0.321 0.000 0.613 216 A CB -0.587 18.239 19.000 -0.289 0.000 0.829 216 A HN 0.371 nan 8.150 nan 0.000 0.442 217 I N 0.078 120.215 120.570 -0.721 0.000 2.286 217 I HA -0.173 3.999 4.170 0.003 0.000 0.248 217 I C 2.313 178.133 176.117 -0.496 0.000 1.115 217 I CA 2.282 63.152 61.300 -0.717 0.000 1.392 217 I CB -0.542 36.750 38.000 -1.180 0.000 1.065 217 I HN 0.317 nan 8.210 nan 0.000 0.418 218 T N 1.056 115.342 114.554 -0.447 0.000 2.720 218 T HA -0.157 4.195 4.350 0.003 0.000 0.268 218 T C 1.830 176.365 174.700 -0.275 0.000 1.037 218 T CA 1.646 63.559 62.100 -0.312 0.000 1.144 218 T CB -0.408 68.304 68.868 -0.259 0.000 0.864 218 T HN 0.382 nan 8.240 nan 0.000 0.444 219 N N 0.823 119.356 118.700 -0.278 0.000 2.166 219 N HA -0.059 4.683 4.740 0.003 0.000 0.186 219 N C 2.001 177.304 175.510 -0.344 0.000 1.019 219 N CA 0.768 53.662 53.050 -0.260 0.000 0.856 219 N CB -0.502 37.858 38.487 -0.212 0.000 0.993 219 N HN 0.213 nan 8.380 nan 0.000 0.426 220 V N 2.002 121.672 119.914 -0.407 0.000 2.255 220 V HA -0.204 3.918 4.120 0.003 0.000 0.247 220 V C 2.495 178.204 176.094 -0.640 0.000 1.051 220 V CA 1.276 63.208 62.300 -0.614 0.000 1.018 220 V CB -0.571 30.890 31.823 -0.603 0.000 0.641 220 V HN 0.223 nan 8.190 nan 0.000 0.445 221 L N -0.209 120.777 121.223 -0.396 0.000 2.042 221 L HA -0.254 4.088 4.340 0.003 0.000 0.210 221 L C 2.607 179.383 176.870 -0.157 0.000 1.076 221 L CA 2.184 56.892 54.840 -0.220 0.000 0.749 221 L CB -0.624 41.332 42.059 -0.171 0.000 0.893 221 L HN 0.328 nan 8.230 nan 0.000 0.432 222 K N -0.493 119.790 120.400 -0.195 0.000 2.057 222 K HA -0.157 4.165 4.320 0.003 0.000 0.207 222 K C 2.012 178.519 176.600 -0.156 0.000 1.049 222 K CA 1.859 58.059 56.287 -0.145 0.000 0.931 222 K CB -0.027 32.385 32.500 -0.146 0.000 0.714 222 K HN 0.222 nan 8.250 nan 0.000 0.440 223 T N 0.997 115.377 114.554 -0.290 0.000 2.701 223 T HA -0.099 4.253 4.350 0.003 0.000 0.263 223 T C 1.545 176.160 174.700 -0.142 0.000 1.040 223 T CA 1.238 63.077 62.100 -0.435 0.000 1.147 223 T CB -0.326 68.061 68.868 -0.800 0.000 0.865 223 T HN 0.092 nan 8.240 nan 0.000 0.426 224 F N 1.942 121.810 119.950 -0.138 0.000 2.120 224 F HA -0.055 4.474 4.527 0.003 0.000 0.300 224 F C 2.290 178.084 175.800 -0.009 0.000 1.095 224 F CA 0.697 58.697 58.000 -0.000 0.000 1.249 224 F CB -0.814 38.189 39.000 0.005 0.000 0.995 224 F HN 0.175 nan 8.300 nan 0.000 0.480 225 K N 0.030 120.519 120.400 0.149 0.000 2.057 225 K HA -0.156 4.166 4.320 0.003 0.000 0.206 225 K C 1.916 178.552 176.600 0.061 0.000 1.050 225 K CA 1.346 57.678 56.287 0.075 0.000 0.935 225 K CB -0.305 32.212 32.500 0.028 0.000 0.715 225 K HN 0.285 nan 8.250 nan 0.000 0.439 226 E N 0.660 120.885 120.200 0.043 0.000 2.130 226 E HA -0.200 4.153 4.350 0.003 0.000 0.196 226 E C 1.802 178.457 176.600 0.092 0.000 0.998 226 E CA 1.015 57.449 56.400 0.057 0.000 0.806 226 E CB 0.121 29.862 29.700 0.069 0.000 0.738 226 E HN 0.207 nan 8.360 nan 0.000 0.459 227 Q N -0.015 119.859 119.800 0.123 0.000 2.403 227 Q HA -0.004 4.338 4.340 0.003 0.000 0.203 227 Q C 1.416 177.546 176.000 0.217 0.000 0.932 227 Q CA 0.443 56.363 55.803 0.196 0.000 0.945 227 Q CB 0.432 29.357 28.738 0.311 0.000 1.045 227 Q HN 0.443 nan 8.270 nan 0.000 0.511 228 Q N 0.385 120.274 119.800 0.149 0.000 2.369 228 Q HA 0.023 4.365 4.340 0.003 0.000 0.206 228 Q C -0.143 175.938 176.000 0.135 0.000 0.963 228 Q CA 0.060 55.938 55.803 0.127 0.000 0.894 228 Q CB 0.141 28.903 28.738 0.039 0.000 0.965 228 Q HN 0.241 nan 8.270 nan 0.000 0.475 229 R N -0.156 120.408 120.500 0.106 0.000 3.525 229 R HA -0.240 4.102 4.340 0.003 0.000 0.276 229 R C 0.478 176.808 176.300 0.050 0.000 1.116 229 R CA 0.670 56.816 56.100 0.077 0.000 0.745 229 R CB -1.412 28.938 30.300 0.082 0.000 1.185 229 R HN 0.290 nan 8.270 nan 0.000 0.454 230 K N 0.180 120.601 120.400 0.035 0.000 2.103 230 K HA -0.088 4.234 4.320 0.003 0.000 0.204 230 K C 0.776 177.383 176.600 0.010 0.000 1.052 230 K CA 1.299 57.594 56.287 0.014 0.000 0.945 230 K CB 0.130 32.632 32.500 0.004 0.000 0.722 230 K HN 0.181 nan 8.250 nan 0.000 0.443 231 D N -0.711 119.697 120.400 0.014 0.000 2.431 231 D HA 0.186 4.828 4.640 0.003 0.000 0.213 231 D C 0.259 176.566 176.300 0.012 0.000 1.130 231 D CA 0.239 54.245 54.000 0.010 0.000 0.834 231 D CB 1.351 42.155 40.800 0.007 0.000 0.985 231 D HN 0.287 nan 8.370 nan 0.000 0.504 232 G N -0.529 108.282 108.800 0.017 0.000 2.341 232 G HA2 0.091 4.053 3.960 0.003 0.000 0.293 232 G HA3 0.091 4.053 3.960 0.003 0.000 0.293 232 G C 0.434 175.348 174.900 0.024 0.000 1.298 232 G CA -0.173 44.937 45.100 0.017 0.000 0.868 232 G HN 0.076 nan 8.290 nan 0.000 0.540 233 V N -1.400 118.526 119.914 0.020 0.000 3.306 233 V HA 0.529 4.651 4.120 0.003 0.000 0.264 233 V C 1.564 177.679 176.094 0.034 0.000 1.149 233 V CA 1.468 63.784 62.300 0.027 0.000 1.143 233 V CB -0.886 30.948 31.823 0.018 0.000 0.767 233 V HN 2.791 nan 8.190 nan 0.000 0.476 234 G N 1.230 110.045 108.800 0.025 0.000 2.685 234 G HA2 -0.093 3.869 3.960 0.003 0.000 0.387 234 G HA3 -0.093 3.869 3.960 0.003 0.000 0.387 234 G C -1.521 173.375 174.900 -0.006 0.000 1.324 234 G CA -0.107 45.008 45.100 0.025 0.000 0.878 234 G HN 0.390 nan 8.290 nan 0.000 0.527 235 P HA 0.198 nan 4.420 nan 0.000 0.267 235 P C -0.119 177.082 177.300 -0.166 0.000 1.289 235 P CA 0.436 63.494 63.100 -0.070 0.000 0.866 235 P CB 0.307 31.992 31.700 -0.025 0.000 1.309 236 Y N 1.894 121.966 120.300 -0.380 0.000 2.335 236 Y HA 0.517 5.069 4.550 0.003 0.000 0.339 236 Y C -0.007 175.790 175.900 -0.172 0.000 0.987 236 Y CA -0.625 57.187 58.100 -0.481 0.000 1.140 236 Y CB 0.896 38.793 38.460 -0.939 0.000 1.173 236 Y HN -0.294 nan 8.280 nan 0.000 0.486 237 K N 6.098 126.095 120.400 -0.672 0.000 2.469 237 K HA 0.564 4.886 4.320 0.003 0.000 0.254 237 K C -2.429 173.868 176.600 -0.505 0.000 0.939 237 K CA -0.769 55.259 56.287 -0.432 0.000 0.812 237 K CB 1.667 34.030 32.500 -0.229 0.000 1.301 237 K HN 0.608 nan 8.250 nan 0.000 0.433 238 F N 2.628 122.359 119.950 -0.365 0.000 2.605 238 F HA 0.372 4.900 4.527 0.002 0.000 0.320 238 F C -1.501 174.286 175.800 -0.022 0.000 1.159 238 F CA -0.143 57.749 58.000 -0.179 0.000 0.999 238 F CB 1.966 40.974 39.000 0.013 0.000 1.258 238 F HN 0.558 nan 8.300 nan 0.000 0.464 239 Q N 4.634 124.159 119.800 -0.460 0.000 2.495 239 Q HA 0.607 4.949 4.340 0.003 0.000 0.287 239 Q C -1.547 174.122 176.000 -0.552 0.000 1.078 239 Q CA -1.350 54.296 55.803 -0.261 0.000 0.793 239 Q CB 3.634 32.300 28.738 -0.121 0.000 1.459 239 Q HN 0.725 nan 8.270 nan 0.000 0.422 240 R N 0.798 121.191 120.500 -0.178 0.000 2.584 240 R HA 0.319 4.661 4.340 0.003 0.000 0.276 240 R C -1.398 174.908 176.300 0.011 0.000 1.046 240 R CA -0.652 55.383 56.100 -0.108 0.000 0.906 240 R CB 1.397 31.703 30.300 0.010 0.000 1.215 240 R HN 0.455 nan 8.270 nan 0.000 0.449 241 K N 2.655 123.066 120.400 0.018 0.000 2.278 241 K HA 0.129 4.451 4.320 0.003 0.000 0.289 241 K C -0.562 176.093 176.600 0.091 0.000 1.080 241 K CA 0.300 56.613 56.287 0.045 0.000 0.934 241 K CB 1.200 33.717 32.500 0.028 0.000 1.093 241 K HN 0.523 nan 8.250 nan 0.000 0.459 242 T N 0.816 115.427 114.554 0.094 0.000 2.889 242 T HA 0.121 4.473 4.350 0.003 0.000 0.315 242 T C 0.330 175.087 174.700 0.095 0.000 1.291 242 T CA -0.677 61.495 62.100 0.119 0.000 1.028 242 T CB 1.371 70.323 68.868 0.142 0.000 1.235 242 T HN 0.580 nan 8.240 nan 0.000 0.491 243 E N 1.138 121.393 120.200 0.092 0.000 2.274 243 E HA 0.048 4.400 4.350 0.003 0.000 0.194 243 E C 0.385 177.030 176.600 0.074 0.000 0.996 243 E CA 0.531 56.974 56.400 0.072 0.000 0.840 243 E CB 0.219 29.956 29.700 0.062 0.000 0.772 243 E HN 0.293 nan 8.360 nan 0.000 0.491 244 R N 0.593 121.147 120.500 0.091 0.000 2.210 244 R HA 0.248 4.590 4.340 0.003 0.000 0.338 244 R C 0.819 177.185 176.300 0.111 0.000 1.062 244 R CA -0.187 55.968 56.100 0.092 0.000 0.902 244 R CB 1.028 31.385 30.300 0.094 0.000 1.050 244 R HN 0.057 nan 8.270 nan 0.000 0.461 245 A N 4.360 127.241 122.820 0.102 0.000 1.940 245 A HA -0.135 4.188 4.320 0.003 0.000 0.219 245 A C 1.609 179.274 177.584 0.135 0.000 1.176 245 A CA 1.257 53.358 52.037 0.107 0.000 0.631 245 A CB -0.196 18.861 19.000 0.095 0.000 0.814 245 A HN 0.662 nan 8.150 nan 0.000 0.446 246 L N -0.723 120.593 121.223 0.156 0.000 2.592 246 L HA 0.081 4.423 4.340 0.003 0.000 0.227 246 L C 0.401 177.447 176.870 0.293 0.000 1.127 246 L CA 0.102 55.059 54.840 0.194 0.000 0.884 246 L CB -0.120 42.054 42.059 0.191 0.000 1.065 246 L HN 0.176 nan 8.230 nan 0.000 0.457 247 D N -0.437 120.116 120.400 0.255 0.000 2.342 247 D HA 0.083 4.725 4.640 0.003 0.000 0.221 247 D C 0.758 177.288 176.300 0.383 0.000 1.101 247 D CA 0.451 54.611 54.000 0.267 0.000 0.837 247 D CB 0.818 41.694 40.800 0.127 0.000 0.938 247 D HN 0.064 nan 8.370 nan 0.000 0.508 248 T N -1.058 113.717 114.554 0.368 0.000 2.812 248 T HA 0.542 4.894 4.350 0.003 0.000 0.294 248 T C -1.636 173.224 174.700 0.266 0.000 1.159 248 T CA -0.562 61.775 62.100 0.396 0.000 1.008 248 T CB 1.719 70.725 68.868 0.230 0.000 1.289 248 T HN -0.312 nan 8.240 nan 0.000 0.514 249 V N 2.835 122.883 119.914 0.223 0.000 2.577 249 V HA 0.546 4.668 4.120 0.003 0.000 0.303 249 V C 0.535 176.665 176.094 0.060 0.000 1.042 249 V CA -0.845 61.514 62.300 0.098 0.000 0.872 249 V CB 1.748 33.638 31.823 0.112 0.000 0.998 249 V HN 1.135 nan 8.190 nan 0.000 0.423 250 S N 3.876 119.589 115.700 0.022 0.000 2.598 250 S HA 0.133 4.605 4.470 0.003 0.000 0.256 250 S C 0.588 175.190 174.600 0.004 0.000 1.350 250 S CA 0.073 58.279 58.200 0.011 0.000 0.984 250 S CB -0.004 63.194 63.200 -0.003 0.000 0.930 250 S HN 0.905 nan 8.310 nan 0.000 0.577 251 N N 1.070 119.768 118.700 -0.003 0.000 2.727 251 N HA -0.150 4.592 4.740 0.003 0.000 0.251 251 N C -1.006 174.500 175.510 -0.007 0.000 1.040 251 N CA 1.003 54.048 53.050 -0.009 0.000 0.712 251 N CB -1.575 36.903 38.487 -0.014 0.000 0.912 251 N HN 0.785 nan 8.380 nan 0.000 0.545 252 D N -1.177 119.219 120.400 -0.007 0.000 2.751 252 D HA -0.193 4.449 4.640 0.003 0.000 0.233 252 D C 1.162 177.452 176.300 -0.016 0.000 1.149 252 D CA 2.133 56.124 54.000 -0.015 0.000 0.682 252 D CB -1.488 39.299 40.800 -0.022 0.000 1.068 252 D HN 0.920 nan 8.370 nan 0.000 0.429 253 G N -1.472 107.332 108.800 0.006 0.000 2.157 253 G HA2 -0.338 3.624 3.960 0.003 0.000 0.248 253 G HA3 -0.338 3.624 3.960 0.003 0.000 0.248 253 G C 0.931 175.847 174.900 0.027 0.000 0.979 253 G CA 0.401 45.516 45.100 0.024 0.000 0.650 253 G HN 0.501 nan 8.290 nan 0.000 0.529 254 L N 0.282 121.515 121.223 0.016 0.000 2.556 254 L HA 0.473 4.815 4.340 0.003 0.000 0.226 254 L C 1.801 178.683 176.870 0.021 0.000 1.089 254 L CA 0.510 55.364 54.840 0.023 0.000 0.864 254 L CB -0.223 41.840 42.059 0.007 0.000 1.067 254 L HN 1.053 nan 8.230 nan 0.000 0.477 255 G N 0.734 109.535 108.800 0.002 0.000 2.877 255 G HA2 -0.179 3.783 3.960 0.003 0.000 0.279 255 G HA3 -0.179 3.783 3.960 0.003 0.000 0.279 255 G C 0.016 174.895 174.900 -0.035 0.000 1.431 255 G CA -0.488 44.596 45.100 -0.027 0.000 0.883 255 G HN 0.441 nan 8.290 nan 0.000 0.547 256 A N 1.069 123.857 122.820 -0.053 0.000 2.511 256 A HA 0.603 4.925 4.320 0.003 0.000 0.242 256 A C -1.229 176.325 177.584 -0.051 0.000 1.069 256 A CA 0.087 52.089 52.037 -0.058 0.000 0.763 256 A CB -0.272 18.686 19.000 -0.070 0.000 1.001 256 A HN 0.728 nan 8.150 nan 0.000 0.498 257 P HA 0.199 nan 4.420 nan 0.000 0.265 257 P C -0.294 177.112 177.300 0.176 0.000 1.187 257 P CA 0.165 63.306 63.100 0.067 0.000 0.766 257 P CB 0.475 32.222 31.700 0.079 0.000 0.820 258 V N 0.040 119.996 119.914 0.071 0.000 2.815 258 V HA 0.568 4.690 4.120 0.003 0.000 0.314 258 V C -0.276 175.706 176.094 -0.187 0.000 1.064 258 V CA -1.130 61.098 62.300 -0.120 0.000 0.952 258 V CB 2.052 33.438 31.823 -0.730 0.000 1.020 258 V HN 0.319 nan 8.190 nan 0.000 0.439 259 K N 3.610 123.691 120.400 -0.531 0.000 2.211 259 K HA 0.539 4.861 4.320 0.003 0.000 0.275 259 K C -2.510 174.003 176.600 -0.144 0.000 1.024 259 K CA -2.120 53.819 56.287 -0.579 0.000 0.887 259 K CB 1.728 33.612 32.500 -1.027 0.000 1.084 259 K HN 0.643 nan 8.250 nan 0.000 0.463 260 P HA 0.022 nan 4.420 nan 0.000 0.231 260 P C 0.577 177.814 177.300 -0.104 0.000 1.811 260 P CA -0.242 62.870 63.100 0.020 0.000 1.051 260 P CB 0.120 31.831 31.700 0.018 0.000 1.951 261 V N -1.169 118.599 119.914 -0.242 0.000 3.573 261 V HA 0.350 4.472 4.120 0.003 0.000 0.270 261 V C 1.392 177.312 176.094 -0.290 0.000 1.221 261 V CA 1.116 63.209 62.300 -0.346 0.000 1.163 261 V CB -0.964 30.375 31.823 -0.807 0.000 0.847 261 V HN 0.493 nan 8.190 nan 0.000 0.468 262 G N -0.183 108.433 108.800 -0.305 0.000 2.255 262 G HA2 -0.160 3.802 3.960 0.003 0.000 0.196 262 G HA3 -0.160 3.802 3.960 0.003 0.000 0.196 262 G C -0.042 174.644 174.900 -0.357 0.000 0.998 262 G CA -0.042 44.912 45.100 -0.243 0.000 0.656 262 G HN 0.480 nan 8.290 nan 0.000 0.490 263 L N 1.018 121.832 121.223 -0.682 0.000 2.476 263 L HA 0.567 4.909 4.340 0.003 0.000 0.255 263 L C 0.838 177.403 176.870 -0.508 0.000 1.218 263 L CA -0.498 53.858 54.840 -0.807 0.000 0.819 263 L CB 0.639 41.854 42.059 -1.407 0.000 1.119 263 L HN 0.068 nan 8.230 nan 0.000 0.485 264 I N 0.755 121.187 120.570 -0.230 0.000 2.354 264 I HA 0.204 4.376 4.170 0.003 0.000 0.292 264 I C -0.192 176.122 176.117 0.329 0.000 0.989 264 I CA -0.750 60.584 61.300 0.058 0.000 1.188 264 I CB 1.836 39.756 38.000 -0.134 0.000 1.342 264 I HN 0.163 nan 8.210 nan 0.000 0.457 265 V N 4.993 125.178 119.914 0.452 0.000 2.655 265 V HA 0.011 4.133 4.120 0.003 0.000 0.300 265 V C 0.530 176.819 176.094 0.324 0.000 1.044 265 V CA 0.398 62.900 62.300 0.337 0.000 1.095 265 V CB 1.252 33.221 31.823 0.244 0.000 0.952 265 V HN 0.781 nan 8.190 nan 0.000 0.485 266 S N 3.010 118.748 115.700 0.064 0.000 2.498 266 S HA 0.308 4.780 4.470 0.003 0.000 0.317 266 S C 1.038 175.556 174.600 -0.138 0.000 1.090 266 S CA -0.524 57.543 58.200 -0.221 0.000 1.089 266 S CB 1.589 64.616 63.200 -0.289 0.000 0.997 266 S HN 0.802 nan 8.310 nan 0.000 0.470 267 S N 3.843 119.486 115.700 -0.095 0.000 2.387 267 S HA 0.183 4.655 4.470 0.003 0.000 0.226 267 S C -0.143 174.155 174.600 -0.503 0.000 1.026 267 S CA 0.958 59.089 58.200 -0.116 0.000 0.972 267 S CB -0.118 63.209 63.200 0.212 0.000 0.814 267 S HN 0.694 nan 8.310 nan 0.000 0.477 268 F N 0.333 120.211 119.950 -0.119 0.000 2.593 268 F HA 0.540 5.068 4.527 0.002 0.000 0.320 268 F C 0.503 176.234 175.800 -0.115 0.000 1.060 268 F CA -1.255 56.689 58.000 -0.092 0.000 0.940 268 F CB 1.290 40.230 39.000 -0.101 0.000 1.268 268 F HN -0.324 nan 8.300 nan 0.000 0.475 269 R N 1.695 122.282 120.500 0.145 0.000 2.541 269 R HA 0.311 4.653 4.340 0.003 0.000 0.263 269 R C -1.758 174.611 176.300 0.115 0.000 1.112 269 R CA -1.545 54.607 56.100 0.088 0.000 1.170 269 R CB 0.237 30.609 30.300 0.121 0.000 1.167 269 R HN 0.301 nan 8.270 nan 0.000 0.582 270 P HA -0.122 nan 4.420 nan 0.000 0.230 270 P C 0.637 178.029 177.300 0.155 0.000 1.158 270 P CA 1.115 64.327 63.100 0.186 0.000 0.769 270 P CB 0.117 31.972 31.700 0.259 0.000 0.807 271 S N -1.050 114.675 115.700 0.041 0.000 2.507 271 S HA -0.094 4.378 4.470 0.003 0.000 0.235 271 S C 0.802 175.301 174.600 -0.169 0.000 0.988 271 S CA 0.654 58.779 58.200 -0.124 0.000 0.944 271 S CB -0.990 62.095 63.200 -0.190 0.000 0.762 271 S HN 0.039 nan 8.310 nan 0.000 0.526 272 D N 0.497 120.925 120.400 0.046 0.000 3.028 272 D HA -0.104 4.538 4.640 0.003 0.000 0.207 272 D C -1.169 175.269 176.300 0.230 0.000 1.100 272 D CA 1.385 55.447 54.000 0.104 0.000 0.995 272 D CB -1.690 39.181 40.800 0.118 0.000 1.108 272 D HN 0.493 nan 8.370 nan 0.000 0.421 273 D N 0.316 120.869 120.400 0.255 0.000 2.255 273 D HA 0.498 5.140 4.640 0.003 0.000 0.249 273 D C 0.761 177.265 176.300 0.340 0.000 1.078 273 D CA -0.020 54.179 54.000 0.331 0.000 0.896 273 D CB 0.942 41.880 40.800 0.229 0.000 1.194 273 D HN 0.211 nan 8.370 nan 0.000 0.429 274 A N 1.916 124.886 122.820 0.250 0.000 2.531 274 A HA 0.287 4.609 4.320 0.003 0.000 0.236 274 A C 0.870 178.412 177.584 -0.070 0.000 1.062 274 A CA -0.160 51.747 52.037 -0.216 0.000 0.760 274 A CB -0.274 18.578 19.000 -0.245 0.000 0.995 274 A HN 0.586 nan 8.150 nan 0.000 0.501 275 T N 0.718 115.190 114.554 -0.137 0.000 2.856 275 T HA 0.333 4.685 4.350 0.003 0.000 0.306 275 T C 1.117 175.826 174.700 0.014 0.000 1.062 275 T CA 0.316 62.407 62.100 -0.016 0.000 1.083 275 T CB 0.730 69.562 68.868 -0.060 0.000 0.984 275 T HN 0.571 nan 8.240 nan 0.000 0.542 276 T N 1.102 115.722 114.554 0.111 0.000 2.815 276 T HA 0.208 4.560 4.350 0.003 0.000 0.244 276 T C 0.703 175.402 174.700 -0.003 0.000 1.040 276 T CA 0.330 62.463 62.100 0.054 0.000 1.176 276 T CB -0.206 68.688 68.868 0.044 0.000 0.880 276 T HN 0.457 nan 8.240 nan 0.000 0.414 277 L N 2.273 123.517 121.223 0.035 0.000 2.292 277 L HA 0.373 4.715 4.340 0.003 0.000 0.284 277 L C 1.228 178.076 176.870 -0.037 0.000 1.065 277 L CA -0.399 54.437 54.840 -0.007 0.000 0.806 277 L CB 1.132 43.213 42.059 0.037 0.000 1.175 277 L HN 0.190 nan 8.230 nan 0.000 0.431 278 Q N 1.819 121.528 119.800 -0.152 0.000 2.425 278 Q HA 0.101 4.443 4.340 0.003 0.000 0.204 278 Q C -0.458 175.471 176.000 -0.117 0.000 0.933 278 Q CA 0.489 56.192 55.803 -0.167 0.000 0.939 278 Q CB 0.234 28.844 28.738 -0.213 0.000 1.044 278 Q HN 0.443 nan 8.270 nan 0.000 0.513 279 F N 1.655 121.581 119.950 -0.040 0.000 2.509 279 F HA 0.134 4.664 4.527 0.004 0.000 0.350 279 F C 0.075 175.813 175.800 -0.103 0.000 1.220 279 F CA -1.274 56.681 58.000 -0.075 0.000 1.151 279 F CB -0.151 38.797 39.000 -0.086 0.000 1.379 279 F HN -0.020 nan 8.300 nan 0.000 0.610 280 L N 4.444 125.683 121.223 0.027 0.000 2.325 280 L HA 0.242 4.584 4.340 0.003 0.000 0.284 280 L C 0.600 177.379 176.870 -0.152 0.000 1.089 280 L CA 0.358 55.103 54.840 -0.158 0.000 0.836 280 L CB 0.729 42.663 42.059 -0.208 0.000 1.184 280 L HN 0.451 nan 8.230 nan 0.000 0.444 281 V N 6.996 126.815 119.914 -0.158 0.000 2.323 281 V HA -0.070 4.052 4.120 0.003 0.000 0.244 281 V C -0.776 175.352 176.094 0.057 0.000 1.041 281 V CA 1.727 64.014 62.300 -0.022 0.000 1.025 281 V CB -1.407 30.481 31.823 0.108 0.000 0.656 281 V HN 0.733 nan 8.190 nan 0.000 0.451 282 P HA -0.067 nan 4.420 nan 0.000 0.217 282 P C 1.923 179.262 177.300 0.065 0.000 1.150 282 P CA 1.456 64.591 63.100 0.059 0.000 0.832 282 P CB -0.042 31.663 31.700 0.009 0.000 0.787 283 S N -0.920 114.773 115.700 -0.011 0.000 2.383 283 S HA -0.116 4.356 4.470 0.003 0.000 0.227 283 S C 1.843 176.413 174.600 -0.050 0.000 1.026 283 S CA 0.948 59.154 58.200 0.011 0.000 0.981 283 S CB -0.972 62.184 63.200 -0.075 0.000 0.818 283 S HN 0.261 nan 8.310 nan 0.000 0.472 284 N N 0.386 119.016 118.700 -0.116 0.000 2.120 284 N HA -0.036 4.706 4.740 0.003 0.000 0.188 284 N C 1.377 176.769 175.510 -0.198 0.000 1.024 284 N CA 1.099 54.014 53.050 -0.225 0.000 0.852 284 N CB -0.255 38.059 38.487 -0.289 0.000 1.003 284 N HN 0.311 nan 8.380 nan 0.000 0.424 285 F N 0.591 120.471 119.950 -0.117 0.000 2.171 285 F HA -0.134 4.394 4.527 0.003 0.000 0.300 285 F C 2.146 177.933 175.800 -0.022 0.000 1.090 285 F CA 0.767 58.704 58.000 -0.105 0.000 1.293 285 F CB -0.417 38.489 39.000 -0.157 0.000 1.013 285 F HN 0.010 nan 8.300 nan 0.000 0.486 286 F N 0.583 120.523 119.950 -0.017 0.000 2.234 286 F HA -0.027 4.502 4.527 0.003 0.000 0.299 286 F C 2.280 178.019 175.800 -0.100 0.000 1.087 286 F CA 0.802 58.743 58.000 -0.098 0.000 1.340 286 F CB -1.051 37.858 39.000 -0.152 0.000 1.031 286 F HN -0.073 nan 8.300 nan 0.000 0.500 287 A N -0.244 122.518 122.820 -0.097 0.000 1.902 287 A HA -0.108 4.214 4.320 0.003 0.000 0.217 287 A C 2.404 179.927 177.584 -0.101 0.000 1.181 287 A CA 1.840 53.755 52.037 -0.203 0.000 0.623 287 A CB -1.287 17.404 19.000 -0.515 0.000 0.818 287 A HN 0.200 nan 8.150 nan 0.000 0.443 288 V N -0.061 119.797 119.914 -0.092 0.000 2.255 288 V HA -0.259 3.863 4.120 0.003 0.000 0.247 288 V C 2.805 178.888 176.094 -0.020 0.000 1.051 288 V CA 2.481 64.746 62.300 -0.058 0.000 1.018 288 V CB -0.956 30.827 31.823 -0.066 0.000 0.641 288 V HN 0.563 nan 8.190 nan 0.000 0.445 289 S N -0.059 115.647 115.700 0.009 0.000 2.368 289 S HA -0.175 4.297 4.470 0.003 0.000 0.225 289 S C 2.201 176.769 174.600 -0.053 0.000 1.030 289 S CA 1.695 59.890 58.200 -0.008 0.000 0.999 289 S CB -0.276 62.946 63.200 0.038 0.000 0.844 289 S HN 0.620 nan 8.310 nan 0.000 0.459 290 S N 1.694 117.357 115.700 -0.061 0.000 2.387 290 S HA 0.101 4.573 4.470 0.003 0.000 0.226 290 S C 1.804 176.399 174.600 -0.009 0.000 1.026 290 S CA 0.741 58.892 58.200 -0.082 0.000 0.972 290 S CB -0.365 62.711 63.200 -0.206 0.000 0.814 290 S HN 0.343 nan 8.310 nan 0.000 0.477 291 L N 0.954 122.192 121.223 0.025 0.000 2.083 291 L HA -0.066 4.276 4.340 0.003 0.000 0.209 291 L C 2.649 179.527 176.870 0.013 0.000 1.083 291 L CA 1.164 56.031 54.840 0.045 0.000 0.752 291 L CB -0.367 41.733 42.059 0.069 0.000 0.899 291 L HN 0.201 nan 8.230 nan 0.000 0.433 292 R N -0.036 120.455 120.500 -0.015 0.000 2.090 292 R HA -0.116 4.226 4.340 0.003 0.000 0.228 292 R C 2.291 178.565 176.300 -0.043 0.000 1.110 292 R CA 1.009 57.096 56.100 -0.022 0.000 0.973 292 R CB -0.131 30.152 30.300 -0.028 0.000 0.869 292 R HN 0.315 nan 8.270 nan 0.000 0.440 293 K N 0.524 120.839 120.400 -0.140 0.000 2.032 293 K HA -0.111 4.211 4.320 0.003 0.000 0.209 293 K C 2.179 178.816 176.600 0.062 0.000 1.048 293 K CA 1.548 57.686 56.287 -0.249 0.000 0.927 293 K CB -0.203 31.986 32.500 -0.518 0.000 0.712 293 K HN 0.131 nan 8.250 nan 0.000 0.441 294 A N 1.483 124.365 122.820 0.103 0.000 1.933 294 A HA -0.136 4.186 4.320 0.003 0.000 0.218 294 A C 2.365 180.021 177.584 0.121 0.000 1.175 294 A CA 1.856 54.025 52.037 0.219 0.000 0.628 294 A CB -0.711 18.413 19.000 0.208 0.000 0.814 294 A HN 0.352 nan 8.150 nan 0.000 0.444 295 A N -0.353 122.504 122.820 0.060 0.000 1.902 295 A HA -0.199 4.123 4.320 0.003 0.000 0.217 295 A C 2.043 179.658 177.584 0.051 0.000 1.181 295 A CA 1.838 53.897 52.037 0.036 0.000 0.623 295 A CB -0.546 18.468 19.000 0.023 0.000 0.818 295 A HN 0.676 nan 8.150 nan 0.000 0.443 296 E N -0.268 119.991 120.200 0.099 0.000 2.051 296 E HA -0.174 4.178 4.350 0.003 0.000 0.192 296 E C 1.879 178.512 176.600 0.055 0.000 0.991 296 E CA 1.307 57.803 56.400 0.160 0.000 0.799 296 E CB -0.232 29.677 29.700 0.347 0.000 0.748 296 E HN 0.655 nan 8.360 nan 0.000 0.449 297 I N 0.852 121.358 120.570 -0.106 0.000 2.127 297 I HA -0.315 3.857 4.170 0.003 0.000 0.241 297 I C 2.443 178.354 176.117 -0.344 0.000 1.075 297 I CA 1.021 61.947 61.300 -0.623 0.000 1.334 297 I CB -0.219 37.171 38.000 -1.017 0.000 1.040 297 I HN 0.194 nan 8.210 nan 0.000 0.405 298 L N 0.220 121.395 121.223 -0.079 0.000 2.079 298 L HA -0.243 4.100 4.340 0.003 0.000 0.210 298 L C 2.617 179.468 176.870 -0.031 0.000 1.081 298 L CA 1.515 56.349 54.840 -0.011 0.000 0.752 298 L CB -0.562 41.493 42.059 -0.006 0.000 0.896 298 L HN 0.355 nan 8.230 nan 0.000 0.433 299 E N 0.490 120.679 120.200 -0.017 0.000 2.028 299 E HA -0.210 4.142 4.350 0.003 0.000 0.190 299 E C 2.126 178.735 176.600 0.015 0.000 0.984 299 E CA 1.134 57.539 56.400 0.008 0.000 0.800 299 E CB 0.166 29.885 29.700 0.032 0.000 0.758 299 E HN 0.395 nan 8.360 nan 0.000 0.448 300 K N -0.167 120.247 120.400 0.023 0.000 2.137 300 K HA -0.007 4.315 4.320 0.003 0.000 0.202 300 K C 2.115 178.741 176.600 0.043 0.000 1.052 300 K CA 0.931 57.268 56.287 0.082 0.000 0.961 300 K CB 0.376 33.015 32.500 0.233 0.000 0.741 300 K HN 0.043 nan 8.250 nan 0.000 0.452 301 V N 1.476 121.334 119.914 -0.094 0.000 2.403 301 V HA -0.116 4.006 4.120 0.003 0.000 0.239 301 V C 1.181 177.257 176.094 -0.030 0.000 1.041 301 V CA 1.591 63.830 62.300 -0.102 0.000 1.051 301 V CB -0.454 31.156 31.823 -0.356 0.000 0.704 301 V HN 0.264 nan 8.190 nan 0.000 0.472 302 N N -0.026 118.650 118.700 -0.040 0.000 2.446 302 N HA -0.003 4.739 4.740 0.003 0.000 0.179 302 N C 0.064 175.582 175.510 0.013 0.000 1.054 302 N CA 0.086 53.149 53.050 0.022 0.000 0.905 302 N CB 0.061 38.587 38.487 0.065 0.000 0.973 302 N HN 0.174 nan 8.380 nan 0.000 0.448 303 K N 0.284 120.687 120.400 0.005 0.000 3.096 303 K HA -0.197 4.125 4.320 0.003 0.000 0.266 303 K C -0.990 175.610 176.600 -0.002 0.000 1.043 303 K CA 0.760 57.051 56.287 0.008 0.000 0.758 303 K CB -1.968 30.541 32.500 0.015 0.000 1.260 303 K HN 0.438 nan 8.250 nan 0.000 0.481 304 K N 0.680 121.074 120.400 -0.011 0.000 2.360 304 K HA 0.195 4.517 4.320 0.003 0.000 0.235 304 K C 0.950 177.534 176.600 -0.027 0.000 1.077 304 K CA -0.261 56.010 56.287 -0.026 0.000 1.035 304 K CB 0.659 33.131 32.500 -0.045 0.000 1.623 304 K HN 0.013 nan 8.250 nan 0.000 0.462 305 T N 0.703 115.246 114.554 -0.018 0.000 2.788 305 T HA -0.189 4.163 4.350 0.003 0.000 0.268 305 T C 1.948 176.635 174.700 -0.022 0.000 1.044 305 T CA 1.653 63.744 62.100 -0.014 0.000 1.139 305 T CB 0.078 68.942 68.868 -0.007 0.000 0.867 305 T HN 0.592 nan 8.240 nan 0.000 0.454 306 A N 1.121 123.923 122.820 -0.030 0.000 1.873 306 A HA 0.037 4.359 4.320 0.003 0.000 0.215 306 A C 2.211 179.766 177.584 -0.049 0.000 1.186 306 A CA 1.113 53.129 52.037 -0.036 0.000 0.616 306 A CB -0.815 18.163 19.000 -0.037 0.000 0.823 306 A HN 0.381 nan 8.150 nan 0.000 0.442 307 L N -0.241 120.943 121.223 -0.066 0.000 2.141 307 L HA -0.075 4.267 4.340 0.003 0.000 0.209 307 L C 2.695 179.517 176.870 -0.080 0.000 1.094 307 L CA 2.127 56.912 54.840 -0.093 0.000 0.763 307 L CB -0.536 41.443 42.059 -0.133 0.000 0.908 307 L HN 0.401 nan 8.230 nan 0.000 0.437 308 S N -0.730 114.937 115.700 -0.055 0.000 2.356 308 S HA -0.278 4.194 4.470 0.003 0.000 0.223 308 S C 2.219 176.804 174.600 -0.025 0.000 1.032 308 S CA 1.796 59.977 58.200 -0.033 0.000 1.005 308 S CB -0.257 62.935 63.200 -0.014 0.000 0.867 308 S HN 0.499 nan 8.310 nan 0.000 0.449 309 K N 0.499 120.884 120.400 -0.024 0.000 2.097 309 K HA -0.096 4.226 4.320 0.003 0.000 0.206 309 K C 2.044 178.629 176.600 -0.024 0.000 1.049 309 K CA 1.552 57.828 56.287 -0.019 0.000 0.933 309 K CB -0.197 32.292 32.500 -0.017 0.000 0.717 309 K HN 0.494 nan 8.250 nan 0.000 0.442 310 E N 0.090 120.268 120.200 -0.036 0.000 2.058 310 E HA -0.236 4.116 4.350 0.003 0.000 0.194 310 E C 2.192 178.774 176.600 -0.031 0.000 0.997 310 E CA 1.580 57.956 56.400 -0.039 0.000 0.801 310 E CB -0.176 29.489 29.700 -0.058 0.000 0.746 310 E HN 0.414 nan 8.360 nan 0.000 0.450 311 C N 0.760 120.038 119.300 -0.036 0.000 2.432 311 C HA -0.116 4.346 4.460 0.003 0.000 0.277 311 C C 2.603 177.590 174.990 -0.004 0.000 1.249 311 C CA 0.646 59.653 59.018 -0.019 0.000 1.725 311 C CB -0.629 27.096 27.740 -0.023 0.000 2.028 311 C HN 0.393 nan 8.230 nan 0.000 0.477 312 K N 0.657 121.053 120.400 -0.007 0.000 2.057 312 K HA -0.163 4.159 4.320 0.003 0.000 0.207 312 K C 1.535 178.129 176.600 -0.009 0.000 1.049 312 K CA 1.819 58.104 56.287 -0.004 0.000 0.931 312 K CB -0.168 32.332 32.500 -0.001 0.000 0.714 312 K HN 0.399 nan 8.250 nan 0.000 0.440 313 D N 0.507 120.900 120.400 -0.012 0.000 2.117 313 D HA -0.152 4.490 4.640 0.003 0.000 0.198 313 D C 1.767 178.056 176.300 -0.019 0.000 0.982 313 D CA 0.683 54.673 54.000 -0.016 0.000 0.828 313 D CB -0.126 40.664 40.800 -0.017 0.000 0.967 313 D HN 0.103 nan 8.370 nan 0.000 0.464 314 L N 0.891 122.107 121.223 -0.013 0.000 2.056 314 L HA -0.028 4.314 4.340 0.003 0.000 0.207 314 L C 2.094 178.946 176.870 -0.031 0.000 1.078 314 L CA 1.644 56.477 54.840 -0.012 0.000 0.749 314 L CB -0.841 41.233 42.059 0.025 0.000 0.901 314 L HN -0.028 nan 8.230 nan 0.000 0.433 315 A N -0.989 121.818 122.820 -0.022 0.000 1.908 315 A HA -0.302 4.020 4.320 0.003 0.000 0.218 315 A C 2.283 179.833 177.584 -0.057 0.000 1.181 315 A CA 1.927 53.939 52.037 -0.041 0.000 0.627 315 A CB -0.750 18.237 19.000 -0.022 0.000 0.818 315 A HN 0.571 nan 8.150 nan 0.000 0.445 316 Q N -0.074 119.703 119.800 -0.040 0.000 2.079 316 Q HA -0.172 4.170 4.340 0.003 0.000 0.200 316 Q C 1.953 177.921 176.000 -0.053 0.000 0.974 316 Q CA 2.195 57.975 55.803 -0.039 0.000 0.840 316 Q CB -0.382 28.342 28.738 -0.023 0.000 0.898 316 Q HN 0.773 nan 8.270 nan 0.000 0.430 317 E N -1.091 119.076 120.200 -0.056 0.000 2.058 317 E HA -0.178 4.174 4.350 0.003 0.000 0.194 317 E C 1.779 178.316 176.600 -0.104 0.000 0.997 317 E CA 1.684 58.044 56.400 -0.067 0.000 0.801 317 E CB 0.007 29.670 29.700 -0.061 0.000 0.746 317 E HN 0.281 nan 8.360 nan 0.000 0.450 318 V N 1.177 121.010 119.914 -0.134 0.000 2.343 318 V HA -0.243 3.879 4.120 0.003 0.000 0.247 318 V C 2.437 178.398 176.094 -0.222 0.000 1.051 318 V CA 2.224 64.402 62.300 -0.203 0.000 1.036 318 V CB -0.643 31.038 31.823 -0.237 0.000 0.654 318 V HN 0.385 nan 8.190 nan 0.000 0.451 319 E N 0.060 120.153 120.200 -0.178 0.000 2.085 319 E HA -0.236 4.116 4.350 0.003 0.000 0.194 319 E C 2.205 178.738 176.600 -0.113 0.000 0.994 319 E CA 1.936 58.236 56.400 -0.167 0.000 0.801 319 E CB -0.137 29.512 29.700 -0.085 0.000 0.743 319 E HN 0.605 nan 8.360 nan 0.000 0.453 320 T N 0.291 114.800 114.554 -0.074 0.000 2.821 320 T HA -0.086 4.266 4.350 0.003 0.000 0.267 320 T C 1.779 176.463 174.700 -0.026 0.000 1.046 320 T CA 1.158 63.235 62.100 -0.038 0.000 1.139 320 T CB -0.210 68.642 68.868 -0.027 0.000 0.871 320 T HN 0.336 nan 8.240 nan 0.000 0.454 321 A N 1.011 123.805 122.820 -0.044 0.000 1.930 321 A HA 0.095 4.417 4.320 0.003 0.000 0.217 321 A C 2.262 179.869 177.584 0.039 0.000 1.175 321 A CA 0.958 53.013 52.037 0.030 0.000 0.627 321 A CB -0.727 18.206 19.000 -0.111 0.000 0.815 321 A HN 0.454 nan 8.150 nan 0.000 0.443 322 L N -0.552 120.598 121.223 -0.122 0.000 2.046 322 L HA -0.211 4.131 4.340 0.003 0.000 0.208 322 L C 2.553 179.441 176.870 0.031 0.000 1.077 322 L CA 1.718 56.467 54.840 -0.152 0.000 0.747 322 L CB -0.394 41.328 42.059 -0.562 0.000 0.896 322 L HN 0.335 nan 8.230 nan 0.000 0.432 323 K N -0.038 120.379 120.400 0.028 0.000 2.147 323 K HA -0.230 4.092 4.320 0.003 0.000 0.205 323 K C 2.144 178.766 176.600 0.037 0.000 1.049 323 K CA 1.314 57.656 56.287 0.090 0.000 0.936 323 K CB -0.068 32.470 32.500 0.064 0.000 0.722 323 K HN 0.189 nan 8.250 nan 0.000 0.446 324 K N -0.460 119.921 120.400 -0.032 0.000 2.243 324 K HA -0.069 4.253 4.320 0.003 0.000 0.201 324 K C 0.917 177.284 176.600 -0.387 0.000 1.051 324 K CA 1.030 57.180 56.287 -0.228 0.000 0.970 324 K CB 0.279 32.584 32.500 -0.324 0.000 0.755 324 K HN 0.099 nan 8.250 nan 0.000 0.465 325 Y N -1.673 118.657 120.300 0.051 0.000 2.423 325 Y HA 0.350 4.902 4.550 0.004 0.000 0.257 325 Y C 1.482 177.492 175.900 0.184 0.000 1.087 325 Y CA 0.106 58.258 58.100 0.088 0.000 1.258 325 Y CB 0.922 39.384 38.460 0.003 0.000 1.237 325 Y HN 0.075 nan 8.280 nan 0.000 0.517 326 A N -0.186 122.827 122.820 0.322 0.000 2.308 326 A HA 0.337 4.659 4.320 0.003 0.000 0.217 326 A C 0.240 178.091 177.584 0.445 0.000 1.216 326 A CA 0.193 52.462 52.037 0.387 0.000 0.864 326 A CB -0.225 18.977 19.000 0.337 0.000 0.902 326 A HN -0.000 nan 8.150 nan 0.000 0.499 327 V N 0.277 120.387 119.914 0.328 0.000 2.407 327 V HA 0.312 4.434 4.120 0.003 0.000 0.278 327 V C -0.648 175.528 176.094 0.137 0.000 1.037 327 V CA -0.460 61.949 62.300 0.181 0.000 0.900 327 V CB 0.681 32.543 31.823 0.065 0.000 0.983 327 V HN 0.399 nan 8.190 nan 0.000 0.459 328 Y N 4.349 124.600 120.300 -0.082 0.000 2.364 328 Y HA 0.466 5.019 4.550 0.004 0.000 0.340 328 Y C 0.457 176.271 175.900 -0.144 0.000 0.975 328 Y CA -0.898 57.068 58.100 -0.225 0.000 1.089 328 Y CB 1.617 39.888 38.460 -0.315 0.000 1.192 328 Y HN 0.607 nan 8.280 nan 0.000 0.454 329 N N 5.095 123.410 118.700 -0.642 0.000 2.555 329 N HA -0.003 4.739 4.740 0.003 0.000 0.244 329 N C -0.869 174.394 175.510 -0.411 0.000 1.114 329 N CA -0.005 52.805 53.050 -0.399 0.000 0.963 329 N CB -0.149 38.126 38.487 -0.352 0.000 1.276 329 N HN 0.657 nan 8.380 nan 0.000 0.510 330 H N 3.003 122.000 119.070 -0.122 0.000 2.767 330 H HA 0.135 4.693 4.556 0.003 0.000 0.316 330 H C -1.501 173.824 175.328 -0.006 0.000 1.059 330 H CA -1.317 54.772 56.048 0.068 0.000 1.461 330 H CB 1.482 31.341 29.762 0.162 0.000 1.475 330 H HN 0.237 nan 8.280 nan 0.000 0.531 331 P HA -0.094 nan 4.420 nan 0.000 0.220 331 P C 1.282 178.624 177.300 0.070 0.000 1.148 331 P CA 1.304 64.392 63.100 -0.019 0.000 0.803 331 P CB 0.414 32.065 31.700 -0.083 0.000 0.782 332 K N -1.558 119.003 120.400 0.267 0.000 2.099 332 K HA -0.025 4.297 4.320 0.003 0.000 0.203 332 K C 1.391 177.828 176.600 -0.273 0.000 1.047 332 K CA 0.934 57.172 56.287 -0.082 0.000 0.963 332 K CB -0.131 32.203 32.500 -0.277 0.000 0.759 332 K HN 0.032 nan 8.250 nan 0.000 0.451 333 Y N 0.114 120.470 120.300 0.093 0.000 2.462 333 Y HA 0.262 4.814 4.550 0.003 0.000 0.261 333 Y C 1.049 176.941 175.900 -0.014 0.000 1.146 333 Y CA 0.361 58.436 58.100 -0.041 0.000 1.283 333 Y CB 0.914 39.267 38.460 -0.179 0.000 1.090 333 Y HN 0.376 nan 8.280 nan 0.000 0.526 334 G N 0.700 109.578 108.800 0.130 0.000 2.568 334 G HA2 -0.250 3.712 3.960 0.003 0.000 0.222 334 G HA3 -0.250 3.712 3.960 0.003 0.000 0.222 334 G C -0.622 174.302 174.900 0.041 0.000 1.321 334 G CA -0.895 44.236 45.100 0.052 0.000 0.893 334 G HN 0.116 nan 8.290 nan 0.000 0.569 335 K N 0.803 121.188 120.400 -0.025 0.000 2.436 335 K HA 0.399 4.721 4.320 0.003 0.000 0.282 335 K C 0.779 177.316 176.600 -0.106 0.000 1.044 335 K CA 0.852 57.096 56.287 -0.071 0.000 1.028 335 K CB 0.085 32.523 32.500 -0.103 0.000 0.919 335 K HN 0.670 nan 8.250 nan 0.000 0.474 336 I N -0.868 119.646 120.570 -0.093 0.000 3.108 336 I HA 0.409 4.581 4.170 0.003 0.000 0.312 336 I C -1.064 174.962 176.117 -0.152 0.000 1.095 336 I CA -1.382 59.829 61.300 -0.150 0.000 1.000 336 I CB 1.234 39.168 38.000 -0.110 0.000 1.229 336 I HN 0.273 nan 8.210 nan 0.000 0.454 337 Y N 2.303 122.662 120.300 0.098 0.000 2.313 337 Y HA 0.635 5.187 4.550 0.003 0.000 0.332 337 Y C 0.865 176.859 175.900 0.157 0.000 1.071 337 Y CA -0.417 57.784 58.100 0.168 0.000 1.169 337 Y CB 1.360 39.935 38.460 0.191 0.000 1.192 337 Y HN 0.719 nan 8.280 nan 0.000 0.487 338 A N 3.246 126.283 122.820 0.362 0.000 2.445 338 A HA 0.121 4.443 4.320 0.003 0.000 0.242 338 A C 0.818 178.608 177.584 0.344 0.000 1.075 338 A CA -0.270 51.946 52.037 0.298 0.000 0.777 338 A CB -0.005 19.221 19.000 0.377 0.000 1.013 338 A HN 0.892 nan 8.150 nan 0.000 0.493 339 F N 0.459 120.502 119.950 0.155 0.000 2.163 339 F HA 0.072 4.601 4.527 0.003 0.000 0.297 339 F C 0.824 176.711 175.800 0.146 0.000 1.094 339 F CA 1.775 59.849 58.000 0.122 0.000 1.290 339 F CB 0.192 39.208 39.000 0.027 0.000 1.017 339 F HN 0.687 nan 8.300 nan 0.000 0.483 340 E N -1.064 119.263 120.200 0.211 0.000 2.383 340 E HA 0.536 4.888 4.350 0.003 0.000 0.275 340 E C -1.363 175.365 176.600 0.213 0.000 0.918 340 E CA -0.924 55.561 56.400 0.142 0.000 0.764 340 E CB 2.889 32.698 29.700 0.181 0.000 1.252 340 E HN -0.047 nan 8.360 nan 0.000 0.449 341 V N -1.439 118.583 119.914 0.181 0.000 3.160 341 V HA 0.548 4.670 4.120 0.003 0.000 0.310 341 V C -0.797 175.393 176.094 0.161 0.000 1.181 341 V CA -0.715 61.674 62.300 0.147 0.000 1.047 341 V CB 2.045 33.954 31.823 0.144 0.000 1.068 341 V HN 0.840 nan 8.190 nan 0.000 0.441 342 D N -0.585 119.885 120.400 0.116 0.000 2.469 342 D HA 0.317 4.959 4.640 0.003 0.000 0.213 342 D C 1.369 177.740 176.300 0.119 0.000 1.135 342 D CA 0.727 54.760 54.000 0.055 0.000 0.834 342 D CB 0.714 41.586 40.800 0.120 0.000 1.009 342 D HN 1.829 nan 8.370 nan 0.000 0.507 343 G N 0.289 109.171 108.800 0.137 0.000 2.205 343 G HA2 -0.375 3.587 3.960 0.003 0.000 0.261 343 G HA3 -0.375 3.587 3.960 0.003 0.000 0.261 343 G C 0.688 175.472 174.900 -0.193 0.000 0.980 343 G CA 0.443 45.458 45.100 -0.142 0.000 0.632 343 G HN 0.352 nan 8.290 nan 0.000 0.533 344 F N 0.545 120.499 119.950 0.007 0.000 2.664 344 F HA 0.407 4.936 4.527 0.004 0.000 0.296 344 F C 2.248 178.081 175.800 0.055 0.000 1.125 344 F CA 1.494 59.510 58.000 0.026 0.000 1.444 344 F CB 0.640 39.641 39.000 0.002 0.000 1.114 344 F HN 0.756 nan 8.300 nan 0.000 0.576 345 G N -0.604 108.315 108.800 0.198 0.000 2.227 345 G HA2 -0.205 3.757 3.960 0.003 0.000 0.168 345 G HA3 -0.205 3.757 3.960 0.003 0.000 0.168 345 G C -0.023 174.889 174.900 0.019 0.000 1.006 345 G CA -0.686 44.494 45.100 0.134 0.000 0.684 345 G HN 0.166 nan 8.290 nan 0.000 0.489 346 N N 0.779 119.479 118.700 -0.001 0.000 2.530 346 N HA 0.565 5.307 4.740 0.003 0.000 0.277 346 N C -0.560 174.814 175.510 -0.226 0.000 1.168 346 N CA 0.334 53.376 53.050 -0.013 0.000 0.979 346 N CB 0.724 39.231 38.487 0.034 0.000 1.141 346 N HN 0.485 nan 8.380 nan 0.000 0.459 347 H N -0.942 118.212 119.070 0.140 0.000 2.768 347 H HA 0.292 4.850 4.556 0.003 0.000 0.371 347 H C -0.877 174.523 175.328 0.121 0.000 1.151 347 H CA -0.589 55.534 56.048 0.126 0.000 1.165 347 H CB 1.663 31.450 29.762 0.041 0.000 1.722 347 H HN 0.502 nan 8.280 nan 0.000 0.543 348 H N 2.670 121.848 119.070 0.181 0.000 2.638 348 H HA 0.410 4.967 4.556 0.003 0.000 0.317 348 H C -0.778 174.652 175.328 0.171 0.000 1.006 348 H CA -0.629 55.516 56.048 0.163 0.000 1.222 348 H CB 0.721 30.615 29.762 0.220 0.000 1.419 348 H HN 0.366 nan 8.280 nan 0.000 0.489 352 D N 0.705 120.693 120.400 -0.686 0.000 2.342 352 D HA 0.549 5.191 4.640 0.003 0.000 0.243 352 D C 0.622 176.725 176.300 -0.329 0.000 1.019 352 D CA -0.367 53.332 54.000 -0.502 0.000 0.864 352 D CB 2.216 42.758 40.800 -0.430 0.000 1.315 352 D HN 0.381 nan 8.370 nan 0.000 0.468 353 A N 3.856 126.402 122.820 -0.458 0.000 1.978 353 A HA -0.150 4.172 4.320 0.003 0.000 0.220 353 A C 1.079 178.503 177.584 -0.265 0.000 1.170 353 A CA 0.862 52.686 52.037 -0.355 0.000 0.636 353 A CB -0.385 18.310 19.000 -0.509 0.000 0.810 353 A HN 0.657 nan 8.150 nan 0.000 0.448 354 N N 0.332 118.821 118.700 -0.353 0.000 2.492 354 N HA 0.245 4.987 4.740 0.003 0.000 0.262 354 N C -0.748 174.809 175.510 0.079 0.000 1.202 354 N CA 0.112 53.087 53.050 -0.124 0.000 0.926 354 N CB 1.214 39.646 38.487 -0.092 0.000 1.078 354 N HN 0.059 nan 8.380 nan 0.000 0.454 355 V N 4.788 124.833 119.914 0.218 0.000 2.498 355 V HA 0.211 4.333 4.120 0.003 0.000 0.279 355 V C -1.799 174.487 176.094 0.321 0.000 1.048 355 V CA -1.476 60.960 62.300 0.226 0.000 0.967 355 V CB 1.262 33.228 31.823 0.238 0.000 0.988 355 V HN 0.568 nan 8.190 nan 0.000 0.473 356 P HA 0.200 nan 4.420 nan 0.000 0.276 356 P C -0.510 176.831 177.300 0.067 0.000 1.243 356 P CA 0.091 63.164 63.100 -0.044 0.000 0.768 356 P CB 1.035 32.661 31.700 -0.123 0.000 0.856 357 S N 2.478 118.223 115.700 0.075 0.000 2.677 357 S HA 0.415 4.887 4.470 0.003 0.000 0.304 357 S C 1.242 175.939 174.600 0.161 0.000 1.108 357 S CA -0.928 57.378 58.200 0.177 0.000 0.944 357 S CB 0.953 64.227 63.200 0.123 0.000 1.127 357 S HN 0.219 nan 8.310 nan 0.000 0.511 358 L N 0.305 121.680 121.223 0.254 0.000 2.017 358 L HA -0.060 4.282 4.340 0.003 0.000 0.208 358 L C 2.514 179.541 176.870 0.263 0.000 1.073 358 L CA 1.065 56.045 54.840 0.235 0.000 0.745 358 L CB -0.641 41.595 42.059 0.294 0.000 0.894 358 L HN 0.704 nan 8.230 nan 0.000 0.432 359 L N 0.141 121.502 121.223 0.230 0.000 2.043 359 L HA -0.084 4.258 4.340 0.003 0.000 0.212 359 L C 1.547 178.577 176.870 0.267 0.000 1.075 359 L CA 1.540 56.544 54.840 0.274 0.000 0.752 359 L CB -0.629 41.556 42.059 0.210 0.000 0.891 359 L HN 0.169 nan 8.230 nan 0.000 0.432 363 Y N 1.731 121.894 120.300 -0.228 0.000 2.097 363 Y HA -0.085 4.467 4.550 0.004 0.000 0.282 363 Y C 1.759 177.484 175.900 -0.291 0.000 1.152 363 Y CA 1.728 59.690 58.100 -0.230 0.000 1.136 363 Y CB -0.556 37.744 38.460 -0.267 0.000 0.975 363 Y HN -0.088 nan 8.280 nan 0.000 0.498 364 L N -0.265 120.679 121.223 -0.466 0.000 2.376 364 L HA 0.040 4.382 4.340 0.003 0.000 0.219 364 L C 1.728 178.354 176.870 -0.408 0.000 1.133 364 L CA 1.001 55.476 54.840 -0.608 0.000 0.816 364 L CB -0.772 40.897 42.059 -0.650 0.000 0.933 364 L HN 0.629 nan 8.230 nan 0.000 0.449 365 G N -0.414 108.202 108.800 -0.305 0.000 2.130 365 G HA2 -0.214 3.748 3.960 0.003 0.000 0.216 365 G HA3 -0.214 3.748 3.960 0.003 0.000 0.216 365 G C 0.301 175.110 174.900 -0.152 0.000 0.999 365 G CA 0.254 45.235 45.100 -0.199 0.000 0.686 365 G HN 0.303 nan 8.290 nan 0.000 0.515 366 D N -0.737 119.551 120.400 -0.186 0.000 2.305 366 D HA 0.218 4.860 4.640 0.003 0.000 0.206 366 D C 1.471 177.663 176.300 -0.179 0.000 0.974 366 D CA 1.475 55.403 54.000 -0.121 0.000 0.871 366 D CB 0.819 41.558 40.800 -0.101 0.000 0.947 366 D HN 1.120 nan 8.370 nan 0.000 0.516 367 V N -1.929 117.816 119.914 -0.282 0.000 3.049 367 V HA 0.430 4.552 4.120 0.003 0.000 0.309 367 V C -0.405 175.552 176.094 -0.228 0.000 1.148 367 V CA -1.260 60.879 62.300 -0.268 0.000 0.990 367 V CB 2.495 34.083 31.823 -0.391 0.000 1.039 367 V HN -0.166 nan 8.190 nan 0.000 0.430 368 N N 1.486 120.109 118.700 -0.129 0.000 2.518 368 N HA 0.090 4.832 4.740 0.003 0.000 0.266 368 N C 0.917 176.345 175.510 -0.136 0.000 1.196 368 N CA 0.630 53.620 53.050 -0.100 0.000 0.947 368 N CB 1.899 40.370 38.487 -0.026 0.000 1.098 368 N HN 0.815 nan 8.380 nan 0.000 0.450 369 V N 3.583 123.417 119.914 -0.132 0.000 2.568 369 V HA -0.144 3.978 4.120 0.003 0.000 0.253 369 V C 1.146 177.298 176.094 0.096 0.000 1.072 369 V CA 1.602 63.844 62.300 -0.097 0.000 1.084 369 V CB -0.447 31.355 31.823 -0.036 0.000 0.676 369 V HN 0.622 nan 8.190 nan 0.000 0.469 370 N N 0.425 119.164 118.700 0.066 0.000 2.235 370 N HA 0.064 4.806 4.740 0.003 0.000 0.209 370 N C 0.117 175.686 175.510 0.099 0.000 1.122 370 N CA 0.009 53.114 53.050 0.092 0.000 0.845 370 N CB -0.126 38.394 38.487 0.055 0.000 1.004 370 N HN 0.535 nan 8.380 nan 0.000 0.499 371 D N 2.368 122.839 120.400 0.119 0.000 2.472 371 D HA -0.024 4.618 4.640 0.003 0.000 0.248 371 D C -1.223 175.168 176.300 0.150 0.000 1.174 371 D CA -1.317 52.766 54.000 0.139 0.000 0.883 371 D CB 1.352 42.257 40.800 0.175 0.000 1.149 371 D HN 0.112 nan 8.370 nan 0.000 0.488 372 P HA -0.124 nan 4.420 nan 0.000 0.218 372 P C 1.801 179.104 177.300 0.006 0.000 1.149 372 P CA 0.871 63.998 63.100 0.043 0.000 0.817 372 P CB 0.292 32.004 31.700 0.020 0.000 0.785 373 I N -1.776 118.780 120.570 -0.023 0.000 2.315 373 I HA -0.237 3.935 4.170 0.003 0.000 0.248 373 I C 2.735 178.781 176.117 -0.119 0.000 1.117 373 I CA 1.281 62.467 61.300 -0.189 0.000 1.404 373 I CB -0.793 36.927 38.000 -0.467 0.000 1.071 373 I HN -0.120 nan 8.210 nan 0.000 0.419 374 Y N 1.891 122.213 120.300 0.037 0.000 2.181 374 Y HA -0.257 4.295 4.550 0.003 0.000 0.288 374 Y C 2.675 178.605 175.900 0.050 0.000 1.146 374 Y CA 1.553 59.731 58.100 0.129 0.000 1.164 374 Y CB -0.236 38.293 38.460 0.116 0.000 0.982 374 Y HN 0.104 nan 8.280 nan 0.000 0.515 375 Q N 0.491 120.223 119.800 -0.114 0.000 2.124 375 Q HA -0.176 4.166 4.340 0.003 0.000 0.202 375 Q C 1.831 177.716 176.000 -0.193 0.000 0.977 375 Q CA 1.421 57.112 55.803 -0.188 0.000 0.850 375 Q CB -0.460 28.271 28.738 -0.012 0.000 0.901 375 Q HN 0.592 nan 8.270 nan 0.000 0.429 376 N N -0.114 118.513 118.700 -0.120 0.000 2.142 376 N HA -0.092 4.650 4.740 0.003 0.000 0.186 376 N C 1.782 177.215 175.510 -0.128 0.000 1.023 376 N CA 1.558 54.570 53.050 -0.063 0.000 0.852 376 N CB -0.500 37.971 38.487 -0.026 0.000 0.998 376 N HN 0.208 nan 8.380 nan 0.000 0.424 377 T N 1.009 115.457 114.554 -0.175 0.000 2.746 377 T HA -0.120 4.232 4.350 0.003 0.000 0.267 377 T C 1.966 176.549 174.700 -0.196 0.000 1.039 377 T CA 0.911 62.940 62.100 -0.118 0.000 1.142 377 T CB 0.000 68.867 68.868 -0.003 0.000 0.866 377 T HN 0.266 nan 8.240 nan 0.000 0.444 378 R N 0.771 121.021 120.500 -0.417 0.000 2.096 378 R HA -0.024 4.318 4.340 0.003 0.000 0.235 378 R C 2.612 178.770 176.300 -0.237 0.000 1.127 378 R CA 1.220 57.096 56.100 -0.374 0.000 0.968 378 R CB -0.039 29.922 30.300 -0.565 0.000 0.861 378 R HN 0.324 nan 8.270 nan 0.000 0.440 379 R N -0.751 119.613 120.500 -0.227 0.000 2.092 379 R HA -0.145 4.198 4.340 0.003 0.000 0.231 379 R C 2.155 178.151 176.300 -0.506 0.000 1.119 379 R CA 1.564 57.550 56.100 -0.190 0.000 0.970 379 R CB -0.396 29.914 30.300 0.017 0.000 0.864 379 R HN 0.237 nan 8.270 nan 0.000 0.440 380 F N 1.570 120.952 119.950 -0.947 0.000 2.113 380 F HA -0.197 4.331 4.527 0.003 0.000 0.297 380 F C 2.081 177.478 175.800 -0.671 0.000 1.103 380 F CA 1.518 58.712 58.000 -1.343 0.000 1.248 380 F CB -0.486 37.840 39.000 -1.124 0.000 0.999 380 F HN -0.174 nan 8.300 nan 0.000 0.475 381 V N -1.990 117.505 119.914 -0.698 0.000 2.515 381 V HA -0.200 3.922 4.120 0.003 0.000 0.250 381 V C 1.389 177.137 176.094 -0.577 0.000 1.058 381 V CA 1.216 63.131 62.300 -0.642 0.000 1.064 381 V CB -1.230 30.483 31.823 -0.184 0.000 0.675 381 V HN 0.579 nan 8.190 nan 0.000 0.461 382 W N 3.202 124.103 121.300 -0.665 0.000 1.889 382 W HA 0.633 5.296 4.660 0.005 0.000 0.373 382 W C 0.063 175.812 176.519 -1.283 0.000 0.663 382 W CA 0.417 57.276 57.345 -0.811 0.000 2.177 382 W CB 0.280 29.514 29.460 -0.378 0.000 1.819 382 W HN 0.598 nan 8.180 nan 0.000 0.505 383 S N -1.285 113.475 115.700 -1.568 0.000 2.588 383 S HA 0.243 4.715 4.470 0.003 0.000 0.269 383 S C 0.127 174.266 174.600 -0.769 0.000 1.157 383 S CA -0.723 56.846 58.200 -1.052 0.000 0.824 383 S CB 1.764 64.680 63.200 -0.473 0.000 1.126 383 S HN 0.251 nan 8.310 nan 0.000 0.464 384 E N 0.203 120.239 120.200 -0.275 0.000 2.512 384 E HA -0.016 4.336 4.350 0.003 0.000 0.195 384 E C 0.094 176.635 176.600 -0.098 0.000 1.083 384 E CA 0.271 56.633 56.400 -0.064 0.000 0.873 384 E CB -0.130 29.591 29.700 0.035 0.000 0.897 384 E HN 0.525 nan 8.360 nan 0.000 0.514 385 D N 0.864 121.184 120.400 -0.133 0.000 2.317 385 D HA -0.076 4.566 4.640 0.003 0.000 0.211 385 D C 0.552 176.770 176.300 -0.137 0.000 0.966 385 D CA 0.463 54.459 54.000 -0.006 0.000 0.876 385 D CB -0.012 40.949 40.800 0.267 0.000 0.927 385 D HN 0.040 nan 8.370 nan 0.000 0.519 386 N N 1.543 119.941 118.700 -0.504 0.000 2.408 386 N HA 0.060 4.803 4.740 0.003 0.000 0.257 386 N C -1.909 173.381 175.510 -0.367 0.000 1.064 386 N CA -1.786 50.944 53.050 -0.535 0.000 0.952 386 N CB 1.796 39.819 38.487 -0.773 0.000 1.093 386 N HN -0.244 nan 8.380 nan 0.000 0.490 387 P HA -0.074 nan 4.420 nan 0.000 0.222 387 P C -0.125 176.672 177.300 -0.838 0.000 1.147 387 P CA 1.295 64.089 63.100 -0.511 0.000 0.790 387 P CB -0.010 31.373 31.700 -0.527 0.000 0.780 388 Y N -2.514 117.487 120.300 -0.498 0.000 2.607 388 Y HA 0.302 4.853 4.550 0.002 0.000 0.266 388 Y C 0.556 175.766 175.900 -1.149 0.000 1.178 388 Y CA -0.958 56.680 58.100 -0.770 0.000 1.226 388 Y CB -0.531 37.666 38.460 -0.440 0.000 1.144 388 Y HN -0.154 nan 8.280 nan 0.000 0.528 389 F N 1.209 120.527 119.950 -1.052 0.000 2.404 389 F HA 0.575 5.105 4.527 0.004 0.000 0.345 389 F C -1.140 174.025 175.800 -1.059 0.000 1.110 389 F CA -1.279 56.130 58.000 -0.985 0.000 1.130 389 F CB 0.349 38.904 39.000 -0.740 0.000 1.129 389 F HN -0.210 nan 8.300 nan 0.000 0.500 390 F N 4.659 123.991 119.950 -1.030 0.000 2.551 390 F HA 0.517 5.047 4.527 0.005 0.000 0.316 390 F C -0.547 174.676 175.800 -0.963 0.000 1.089 390 F CA -1.145 56.394 58.000 -0.769 0.000 0.915 390 F CB 2.008 40.712 39.000 -0.493 0.000 1.186 390 F HN 0.334 nan 8.300 nan 0.000 0.456 391 K N 1.332 121.515 120.400 -0.363 0.000 2.541 391 K HA 0.771 5.093 4.320 0.003 0.000 0.250 391 K C -0.677 175.880 176.600 -0.070 0.000 0.950 391 K CA -0.392 55.756 56.287 -0.231 0.000 0.805 391 K CB 1.837 34.285 32.500 -0.087 0.000 1.166 391 K HN 0.909 nan 8.250 nan 0.000 0.430 392 G N 2.002 110.789 108.800 -0.022 0.000 3.021 392 G HA2 0.200 4.162 3.960 0.003 0.000 0.290 392 G HA3 0.200 4.162 3.960 0.003 0.000 0.290 392 G C -0.310 174.635 174.900 0.076 0.000 1.291 392 G CA -0.590 44.531 45.100 0.035 0.000 0.834 392 G HN 0.547 nan 8.290 nan 0.000 0.564 393 K N -0.467 119.990 120.400 0.094 0.000 2.211 393 K HA 0.060 4.382 4.320 0.003 0.000 0.203 393 K C 2.117 178.780 176.600 0.104 0.000 1.050 393 K CA 1.347 57.690 56.287 0.092 0.000 0.945 393 K CB 0.056 32.608 32.500 0.087 0.000 0.732 393 K HN 0.324 nan 8.250 nan 0.000 0.451 394 A N 0.724 123.628 122.820 0.141 0.000 2.197 394 A HA 0.347 4.669 4.320 0.003 0.000 0.210 394 A C 0.764 178.454 177.584 0.178 0.000 1.180 394 A CA 0.701 52.826 52.037 0.147 0.000 0.846 394 A CB 0.611 19.718 19.000 0.178 0.000 0.884 394 A HN 0.339 nan 8.150 nan 0.000 0.487 395 G N -0.686 108.243 108.800 0.215 0.000 2.317 395 G HA2 0.474 4.436 3.960 0.003 0.000 0.293 395 G HA3 0.474 4.436 3.960 0.003 0.000 0.293 395 G C -1.563 173.434 174.900 0.162 0.000 1.287 395 G CA -0.060 45.189 45.100 0.249 0.000 0.850 395 G HN 0.693 nan 8.290 nan 0.000 0.515 396 E N -1.545 118.743 120.200 0.146 0.000 2.430 396 E HA 0.769 5.122 4.350 0.003 0.000 0.279 396 E C -0.089 176.403 176.600 -0.180 0.000 1.003 396 E CA -0.610 55.717 56.400 -0.121 0.000 0.801 396 E CB 2.086 31.759 29.700 -0.045 0.000 1.313 396 E HN 2.231 nan 8.360 nan 0.000 0.459 397 G N 0.419 108.744 108.800 -0.792 0.000 2.345 397 G HA2 0.262 4.224 3.960 0.003 0.000 0.285 397 G HA3 0.262 4.224 3.960 0.003 0.000 0.285 397 G C -1.545 172.859 174.900 -0.826 0.000 1.297 397 G CA -0.814 43.739 45.100 -0.911 0.000 0.875 397 G HN 0.511 nan 8.290 nan 0.000 0.506 398 I N 1.124 121.402 120.570 -0.488 0.000 2.437 398 I HA 0.641 4.813 4.170 0.003 0.000 0.298 398 I C 1.167 177.186 176.117 -0.164 0.000 0.984 398 I CA 0.121 61.218 61.300 -0.338 0.000 1.214 398 I CB 1.738 39.602 38.000 -0.227 0.000 1.365 398 I HN 0.849 nan 8.210 nan 0.000 0.469 399 G N 2.913 111.633 108.800 -0.133 0.000 3.267 399 G HA2 0.840 4.802 3.960 0.003 0.000 0.200 399 G HA3 0.840 4.802 3.960 0.003 0.000 0.200 399 G C -0.213 174.535 174.900 -0.254 0.000 1.603 399 G CA -0.143 44.967 45.100 0.017 0.000 0.753 399 G HN 0.953 nan 8.290 nan 0.000 0.755 400 G N -1.533 107.256 108.800 -0.019 0.000 2.341 400 G HA2 0.407 4.369 3.960 0.003 0.000 0.293 400 G HA3 0.407 4.369 3.960 0.003 0.000 0.293 400 G C -2.674 172.084 174.900 -0.237 0.000 1.298 400 G CA 0.292 45.117 45.100 -0.458 0.000 0.868 400 G HN 0.382 nan 8.290 nan 0.000 0.540 401 P HA 0.050 nan 4.420 nan 0.000 0.249 401 P C 1.015 178.409 177.300 0.157 0.000 1.229 401 P CA 0.745 63.846 63.100 0.002 0.000 0.788 401 P CB 0.191 31.873 31.700 -0.031 0.000 1.072 402 H N 0.977 120.092 119.070 0.075 0.000 2.293 402 H HA -0.066 4.494 4.556 0.007 0.000 0.300 402 H C 1.646 177.102 175.328 0.213 0.000 1.082 402 H CA 1.856 58.010 56.048 0.176 0.000 1.308 402 H CB -0.162 29.754 29.762 0.256 0.000 1.375 402 H HN -0.069 nan 8.280 nan 0.000 0.495 403 I N -1.031 119.719 120.570 0.300 0.000 3.708 403 I HA 0.247 4.419 4.170 0.003 0.000 0.302 403 I C 1.489 177.697 176.117 0.151 0.000 1.255 403 I CA 1.052 62.459 61.300 0.179 0.000 1.362 403 I CB -0.658 37.482 38.000 0.233 0.000 1.100 403 I HN 0.522 nan 8.210 nan 0.000 0.434 404 G N 0.519 109.462 108.800 0.239 0.000 2.512 404 G HA2 -0.221 3.742 3.960 0.003 0.000 0.210 404 G HA3 -0.221 3.742 3.960 0.003 0.000 0.210 404 G C -0.647 174.404 174.900 0.251 0.000 1.295 404 G CA -0.749 44.519 45.100 0.281 0.000 0.934 404 G HN -0.024 nan 8.290 nan 0.000 0.554 405 Y N 2.739 122.988 120.300 -0.086 0.000 2.610 405 Y HA 0.404 4.960 4.550 0.010 0.000 0.332 405 Y C 1.414 176.830 175.900 -0.806 0.000 1.201 405 Y CA 0.576 58.430 58.100 -0.410 0.000 1.465 405 Y CB -0.234 38.104 38.460 -0.203 0.000 1.283 405 Y HN 0.801 nan 8.280 nan 0.000 0.563 409 W N 4.719 125.924 121.300 -0.159 0.000 2.361 409 W HA 0.633 5.294 4.660 0.002 0.000 0.309 409 W C -2.046 174.507 176.519 0.057 0.000 1.122 409 W CA -2.067 55.261 57.345 -0.028 0.000 1.208 409 W CB 0.635 30.086 29.460 -0.014 0.000 1.246 409 W HN 0.299 nan 8.180 nan 0.000 0.490 417 A N 0.806 123.571 122.820 -0.092 0.000 1.898 417 A HA 0.009 4.331 4.320 0.003 0.000 0.216 417 A C 1.639 179.164 177.584 -0.098 0.000 1.181 417 A CA 1.317 53.273 52.037 -0.136 0.000 0.620 417 A CB -0.685 18.192 19.000 -0.206 0.000 0.819 417 A HN 0.276 nan 8.150 nan 0.000 0.442 418 F N 1.123 121.056 119.950 -0.029 0.000 2.202 418 F HA -0.145 4.384 4.527 0.003 0.000 0.301 418 F C 2.551 178.382 175.800 0.052 0.000 1.082 418 F CA 1.874 59.890 58.000 0.027 0.000 1.313 418 F CB -0.401 38.611 39.000 0.020 0.000 1.024 418 F HN 0.358 nan 8.300 nan 0.000 0.495 419 T N -4.190 110.489 114.554 0.208 0.000 3.145 419 T HA 0.181 4.533 4.350 0.003 0.000 0.255 419 T C 0.649 175.405 174.700 0.094 0.000 1.039 419 T CA -0.056 62.133 62.100 0.148 0.000 0.928 419 T CB -0.205 68.765 68.868 0.170 0.000 1.029 419 T HN 0.037 nan 8.240 nan 0.000 0.554 420 S N 0.875 116.601 115.700 0.044 0.000 2.584 420 S HA 0.266 4.738 4.470 0.003 0.000 0.273 420 S C 0.607 175.213 174.600 0.010 0.000 1.311 420 S CA -0.565 57.634 58.200 -0.001 0.000 1.034 420 S CB 0.989 64.159 63.200 -0.050 0.000 0.939 420 S HN 0.517 nan 8.310 nan 0.000 0.513 421 Q N 1.974 121.776 119.800 0.004 0.000 2.172 421 Q HA 0.212 4.554 4.340 0.003 0.000 0.217 421 Q C -0.910 175.085 176.000 -0.008 0.000 0.832 421 Q CA -0.249 55.558 55.803 0.006 0.000 1.010 421 Q CB 0.150 28.899 28.738 0.018 0.000 1.133 421 Q HN 0.813 nan 8.270 nan 0.000 0.489 422 N N -2.079 116.608 118.700 -0.022 0.000 2.324 422 N HA 0.134 4.876 4.740 0.003 0.000 0.285 422 N C -0.589 174.900 175.510 -0.035 0.000 1.076 422 N CA -0.499 52.535 53.050 -0.026 0.000 0.864 422 N CB 1.401 39.873 38.487 -0.024 0.000 1.632 422 N HN -0.322 nan 8.380 nan 0.000 0.478 423 D N 1.232 121.613 120.400 -0.031 0.000 2.144 423 D HA -0.106 4.536 4.640 0.003 0.000 0.199 423 D C 1.830 178.107 176.300 -0.038 0.000 0.984 423 D CA 1.658 55.636 54.000 -0.037 0.000 0.834 423 D CB -0.313 40.468 40.800 -0.031 0.000 0.955 423 D HN 0.723 nan 8.370 nan 0.000 0.465 424 A N 0.786 123.587 122.820 -0.032 0.000 1.902 424 A HA -0.214 4.108 4.320 0.003 0.000 0.217 424 A C 2.121 179.683 177.584 -0.036 0.000 1.181 424 A CA 1.750 53.770 52.037 -0.028 0.000 0.623 424 A CB -0.530 18.457 19.000 -0.021 0.000 0.818 424 A HN 0.286 nan 8.150 nan 0.000 0.443 425 E N -0.097 120.074 120.200 -0.049 0.000 2.047 425 E HA -0.169 4.184 4.350 0.003 0.000 0.191 425 E C 1.898 178.450 176.600 -0.080 0.000 0.987 425 E CA 1.253 57.609 56.400 -0.073 0.000 0.799 425 E CB -0.247 29.396 29.700 -0.095 0.000 0.752 425 E HN 0.643 nan 8.360 nan 0.000 0.449 426 I N 1.170 121.694 120.570 -0.076 0.000 2.151 426 I HA -0.322 3.850 4.170 0.003 0.000 0.243 426 I C 2.775 178.850 176.117 -0.070 0.000 1.080 426 I CA 1.547 62.795 61.300 -0.086 0.000 1.339 426 I CB -0.346 37.601 38.000 -0.088 0.000 1.039 426 I HN 0.143 nan 8.210 nan 0.000 0.409 427 K N 0.582 120.951 120.400 -0.051 0.000 2.032 427 K HA -0.211 4.111 4.320 0.003 0.000 0.209 427 K C 2.063 178.653 176.600 -0.016 0.000 1.048 427 K CA 2.208 58.475 56.287 -0.033 0.000 0.927 427 K CB -0.166 32.319 32.500 -0.026 0.000 0.712 427 K HN 0.229 nan 8.250 nan 0.000 0.441 428 T N 0.424 114.970 114.554 -0.014 0.000 2.759 428 T HA -0.178 4.174 4.350 0.003 0.000 0.269 428 T C 2.022 176.735 174.700 0.022 0.000 1.042 428 T CA 1.455 63.560 62.100 0.008 0.000 1.140 428 T CB -0.423 68.450 68.868 0.008 0.000 0.864 428 T HN 0.386 nan 8.240 nan 0.000 0.455 429 C N 1.053 120.351 119.300 -0.005 0.000 2.453 429 C HA 0.036 4.498 4.460 0.003 0.000 0.277 429 C C 2.658 177.671 174.990 0.039 0.000 1.262 429 C CA -0.103 58.924 59.018 0.015 0.000 1.718 429 C CB -1.127 26.588 27.740 -0.042 0.000 2.031 429 C HN 0.483 nan 8.230 nan 0.000 0.480 430 I N 1.113 121.689 120.570 0.011 0.000 2.226 430 I HA -0.091 4.081 4.170 0.003 0.000 0.245 430 I C 1.730 177.892 176.117 0.075 0.000 1.100 430 I CA 1.217 62.544 61.300 0.045 0.000 1.374 430 I CB -1.541 36.455 38.000 -0.006 0.000 1.057 430 I HN 0.262 nan 8.210 nan 0.000 0.413 436 T N -1.047 113.333 114.554 -0.290 0.000 3.182 436 T HA 0.099 4.451 4.350 0.003 0.000 0.277 436 T C 0.774 175.174 174.700 -0.500 0.000 1.013 436 T CA -0.215 61.550 62.100 -0.557 0.000 0.900 436 T CB 0.188 68.382 68.868 -1.123 0.000 1.098 436 T HN -0.084 nan 8.240 nan 0.000 0.543 437 D N 1.528 121.730 120.400 -0.330 0.000 2.340 437 D HA 0.200 4.842 4.640 0.003 0.000 0.220 437 D C 1.351 177.535 176.300 -0.193 0.000 1.039 437 D CA 0.418 54.201 54.000 -0.362 0.000 0.866 437 D CB -0.353 40.236 40.800 -0.351 0.000 0.913 437 D HN 0.575 nan 8.370 nan 0.000 0.523 438 A N -0.232 122.534 122.820 -0.090 0.000 2.826 438 A HA -0.023 4.299 4.320 0.003 0.000 0.274 438 A C 1.718 179.342 177.584 0.066 0.000 1.443 438 A CA 1.465 53.523 52.037 0.034 0.000 0.833 438 A CB -2.279 16.803 19.000 0.136 0.000 1.023 438 A HN 1.431 nan 8.150 nan 0.000 0.600 439 G N -2.778 106.049 108.800 0.046 0.000 2.166 439 G HA2 -0.233 3.729 3.960 0.003 0.000 0.260 439 G HA3 -0.233 3.729 3.960 0.003 0.000 0.260 439 G C 1.562 176.588 174.900 0.211 0.000 0.986 439 G CA 1.880 47.052 45.100 0.120 0.000 0.683 439 G HN 2.394 nan 8.290 nan 0.000 0.527 440 T N -2.827 111.800 114.554 0.120 0.000 3.023 440 T HA 0.367 4.720 4.350 0.003 0.000 0.266 440 T C 2.546 177.221 174.700 -0.041 0.000 1.093 440 T CA 1.620 63.815 62.100 0.157 0.000 1.129 440 T CB 0.001 68.991 68.868 0.202 0.000 0.899 440 T HN 2.177 nan 8.240 nan 0.000 0.491 441 G N 0.636 109.257 108.800 -0.298 0.000 2.162 441 G HA2 -0.176 3.786 3.960 0.003 0.000 0.260 441 G HA3 -0.176 3.786 3.960 0.003 0.000 0.260 441 G C -0.091 174.164 174.900 -1.076 0.000 0.976 441 G CA 0.254 44.699 45.100 -1.090 0.000 0.655 441 G HN 0.556 nan 8.290 nan 0.000 0.533 445 E N 1.007 121.335 120.200 0.214 0.000 2.017 445 E HA -0.078 4.274 4.350 0.003 0.000 0.193 445 E C 0.181 176.392 176.600 -0.650 0.000 0.997 445 E CA 1.527 57.809 56.400 -0.197 0.000 0.804 445 E CB 0.263 29.754 29.700 -0.349 0.000 0.757 445 E HN 0.425 nan 8.360 nan 0.000 0.448 446 S N -1.408 114.089 115.700 -0.339 0.000 2.596 446 S HA 0.543 5.015 4.470 0.003 0.000 0.270 446 S C -0.899 173.756 174.600 0.093 0.000 1.155 446 S CA -0.873 57.142 58.200 -0.309 0.000 0.827 446 S CB 1.422 64.311 63.200 -0.518 0.000 1.130 446 S HN 0.309 nan 8.310 nan 0.000 0.467 447 F N -0.734 119.255 119.950 0.065 0.000 2.613 447 F HA 0.614 5.143 4.527 0.003 0.000 0.310 447 F C -0.629 175.240 175.800 0.115 0.000 1.085 447 F CA -1.016 57.075 58.000 0.151 0.000 0.945 447 F CB 0.835 39.942 39.000 0.179 0.000 1.298 447 F HN 0.887 nan 8.300 nan 0.000 0.455 448 H N 3.732 122.915 119.070 0.189 0.000 2.803 448 H HA 0.146 4.704 4.556 0.003 0.000 0.330 448 H C 0.990 176.397 175.328 0.131 0.000 1.057 448 H CA 0.665 56.746 56.048 0.054 0.000 1.458 448 H CB 1.734 31.534 29.762 0.062 0.000 1.470 448 H HN 0.967 nan 8.280 nan 0.000 0.560 449 K N 3.251 123.475 120.400 -0.294 0.000 2.218 449 K HA -0.163 4.160 4.320 0.003 0.000 0.205 449 K C 0.037 176.749 176.600 0.187 0.000 1.046 449 K CA 1.915 58.165 56.287 -0.061 0.000 0.933 449 K CB 0.274 32.643 32.500 -0.218 0.000 0.728 449 K HN 0.441 nan 8.250 nan 0.000 0.454 450 D N 0.041 120.674 120.400 0.388 0.000 2.379 450 D HA 0.034 4.676 4.640 0.003 0.000 0.208 450 D C -0.423 176.025 176.300 0.246 0.000 1.065 450 D CA 0.254 54.434 54.000 0.299 0.000 0.848 450 D CB 0.308 41.269 40.800 0.267 0.000 0.949 450 D HN 0.200 nan 8.370 nan 0.000 0.509 451 N N 0.086 118.976 118.700 0.317 0.000 3.049 451 N HA 0.115 4.857 4.740 0.003 0.000 0.241 451 N C -2.569 173.110 175.510 0.281 0.000 1.323 451 N CA -0.954 52.219 53.050 0.205 0.000 0.824 451 N CB 1.631 40.164 38.487 0.077 0.000 1.557 451 N HN -0.325 nan 8.380 nan 0.000 0.612 452 P HA -0.005 nan 4.420 nan 0.000 0.230 452 P C 0.688 178.168 177.300 0.300 0.000 1.158 452 P CA 0.885 64.118 63.100 0.221 0.000 0.769 452 P CB 0.338 31.975 31.700 -0.106 0.000 0.807 453 K N -0.257 120.288 120.400 0.242 0.000 2.362 453 K HA -0.077 4.245 4.320 0.003 0.000 0.200 453 K C 1.032 177.784 176.600 0.254 0.000 1.046 453 K CA 0.573 57.029 56.287 0.281 0.000 0.952 453 K CB -0.090 32.502 32.500 0.153 0.000 0.753 453 K HN 0.124 nan 8.250 nan 0.000 0.466 454 K N 1.462 121.980 120.400 0.198 0.000 2.250 454 K HA 0.099 4.422 4.320 0.003 0.000 0.280 454 K C -1.047 175.689 176.600 0.227 0.000 1.098 454 K CA -0.327 56.016 56.287 0.092 0.000 0.916 454 K CB 0.167 32.695 32.500 0.047 0.000 1.209 454 K HN -0.129 nan 8.250 nan 0.000 0.461 455 F N -0.054 119.910 119.950 0.023 0.000 2.664 455 F HA 0.561 5.092 4.527 0.007 0.000 0.317 455 F C -0.923 174.818 175.800 -0.099 0.000 1.108 455 F CA -1.014 56.986 58.000 -0.001 0.000 0.957 455 F CB 1.256 40.239 39.000 -0.027 0.000 1.365 455 F HN 0.253 nan 8.300 nan 0.000 0.475 456 T N -1.085 113.548 114.554 0.131 0.000 2.887 456 T HA 0.616 4.968 4.350 0.003 0.000 0.288 456 T C -0.744 174.009 174.700 0.089 0.000 1.021 456 T CA -0.998 61.095 62.100 -0.011 0.000 1.000 456 T CB 1.536 70.354 68.868 -0.084 0.000 1.034 456 T HN 1.002 nan 8.240 nan 0.000 0.467 457 R N 0.655 121.167 120.500 0.019 0.000 2.717 457 R HA -0.156 4.186 4.340 0.003 0.000 0.298 457 R C 1.202 177.632 176.300 0.217 0.000 0.971 457 R CA 0.341 56.467 56.100 0.043 0.000 0.773 457 R CB -1.686 28.546 30.300 -0.114 0.000 2.073 457 R HN 1.009 nan 8.270 nan 0.000 0.494 458 A N 2.017 124.990 122.820 0.256 0.000 1.978 458 A HA -0.148 4.174 4.320 0.003 0.000 0.220 458 A C 0.661 178.413 177.584 0.280 0.000 1.170 458 A CA 1.454 53.679 52.037 0.315 0.000 0.636 458 A CB -0.065 19.110 19.000 0.293 0.000 0.810 458 A HN 0.674 nan 8.150 nan 0.000 0.448 459 W N -0.453 120.852 121.300 0.010 0.000 2.363 459 W HA 0.582 5.243 4.660 0.002 0.000 0.314 459 W C -1.880 174.684 176.519 0.075 0.000 0.994 459 W CA -2.162 55.142 57.345 -0.067 0.000 1.449 459 W CB 0.806 30.206 29.460 -0.100 0.000 1.248 459 W HN 0.050 nan 8.180 nan 0.000 0.409 460 F N 5.836 125.789 119.950 0.006 0.000 2.824 460 F HA 0.480 5.010 4.527 0.005 0.000 0.375 460 F C 0.906 176.697 175.800 -0.014 0.000 1.190 460 F CA -0.992 56.947 58.000 -0.102 0.000 1.180 460 F CB 0.376 39.340 39.000 -0.060 0.000 1.477 460 F HN 0.426 nan 8.300 nan 0.000 0.542 461 A N 4.675 127.635 122.820 0.233 0.000 1.902 461 A HA -0.192 4.130 4.320 0.003 0.000 0.217 461 A C 1.952 179.676 177.584 0.233 0.000 1.181 461 A CA 1.579 53.752 52.037 0.227 0.000 0.623 461 A CB -1.155 17.961 19.000 0.193 0.000 0.818 461 A HN 0.816 nan 8.150 nan 0.000 0.443 462 W N 1.070 122.380 121.300 0.018 0.000 2.318 462 W HA -0.236 4.426 4.660 0.003 0.000 0.313 462 W C 1.993 178.392 176.519 -0.200 0.000 1.221 462 W CA 2.258 59.542 57.345 -0.103 0.000 1.266 462 W CB -0.632 28.766 29.460 -0.104 0.000 1.150 462 W HN 0.390 nan 8.180 nan 0.000 0.496 463 Q N 0.173 119.690 119.800 -0.473 0.000 2.119 463 Q HA -0.155 4.187 4.340 0.003 0.000 0.201 463 Q C 1.862 177.810 176.000 -0.088 0.000 0.972 463 Q CA 1.617 57.109 55.803 -0.519 0.000 0.847 463 Q CB -1.068 27.203 28.738 -0.777 0.000 0.903 463 Q HN 0.437 nan 8.270 nan 0.000 0.433 464 N N 0.215 118.934 118.700 0.032 0.000 2.084 464 N HA -0.103 4.639 4.740 0.003 0.000 0.190 464 N C 1.813 177.456 175.510 0.222 0.000 1.030 464 N CA 1.636 54.783 53.050 0.163 0.000 0.849 464 N CB -0.569 38.061 38.487 0.238 0.000 1.012 464 N HN 0.208 nan 8.380 nan 0.000 0.423 465 T N 2.026 116.697 114.554 0.195 0.000 2.684 465 T HA -0.126 4.226 4.350 0.003 0.000 0.267 465 T C 1.950 176.819 174.700 0.281 0.000 1.036 465 T CA 0.727 62.941 62.100 0.191 0.000 1.148 465 T CB -0.383 68.556 68.868 0.118 0.000 0.863 465 T HN 0.056 nan 8.240 nan 0.000 0.436 466 L N 0.505 121.888 121.223 0.267 0.000 2.046 466 L HA 0.033 4.375 4.340 0.003 0.000 0.208 466 L C 1.999 179.076 176.870 0.344 0.000 1.077 466 L CA 1.597 56.617 54.840 0.300 0.000 0.747 466 L CB -0.981 41.168 42.059 0.150 0.000 0.896 466 L HN 0.249 nan 8.230 nan 0.000 0.432 467 F N 0.153 120.185 119.950 0.137 0.000 2.095 467 F HA -0.109 4.420 4.527 0.004 0.000 0.298 467 F C 2.240 178.142 175.800 0.170 0.000 1.104 467 F CA 1.881 59.943 58.000 0.102 0.000 1.232 467 F CB -0.938 38.083 39.000 0.035 0.000 0.987 467 F HN 0.137 nan 8.300 nan 0.000 0.475 468 G N -0.637 108.337 108.800 0.290 0.000 2.418 468 G HA2 -0.322 3.640 3.960 0.003 0.000 0.217 468 G HA3 -0.322 3.640 3.960 0.003 0.000 0.217 468 G C 1.561 176.609 174.900 0.247 0.000 1.158 468 G CA 0.831 46.066 45.100 0.226 0.000 0.771 468 G HN 0.497 nan 8.290 nan 0.000 0.545 469 E N -0.269 120.143 120.200 0.353 0.000 2.085 469 E HA -0.163 4.189 4.350 0.003 0.000 0.194 469 E C 2.381 179.155 176.600 0.291 0.000 0.994 469 E CA 1.058 57.692 56.400 0.391 0.000 0.801 469 E CB -0.207 29.815 29.700 0.537 0.000 0.743 469 E HN 0.315 nan 8.360 nan 0.000 0.453 470 L N 1.022 122.334 121.223 0.148 0.000 2.017 470 L HA -0.178 4.164 4.340 0.003 0.000 0.208 470 L C 2.168 178.861 176.870 -0.296 0.000 1.073 470 L CA 1.519 56.163 54.840 -0.327 0.000 0.745 470 L CB -0.460 41.202 42.059 -0.662 0.000 0.894 470 L HN 0.244 nan 8.230 nan 0.000 0.432 471 I N -0.827 119.559 120.570 -0.307 0.000 2.252 471 I HA -0.224 3.948 4.170 0.003 0.000 0.245 471 I C 2.475 178.451 176.117 -0.235 0.000 1.102 471 I CA 1.101 62.220 61.300 -0.302 0.000 1.385 471 I CB -1.284 36.532 38.000 -0.307 0.000 1.064 471 I HN 0.326 nan 8.210 nan 0.000 0.414 472 L N 1.246 122.388 121.223 -0.136 0.000 2.083 472 L HA -0.177 4.165 4.340 0.003 0.000 0.209 472 L C 2.540 179.365 176.870 -0.075 0.000 1.083 472 L CA 1.810 56.555 54.840 -0.158 0.000 0.752 472 L CB -0.814 41.164 42.059 -0.136 0.000 0.899 472 L HN 0.158 nan 8.230 nan 0.000 0.433 473 K N -0.571 119.828 120.400 -0.001 0.000 2.032 473 K HA -0.194 4.128 4.320 0.003 0.000 0.209 473 K C 2.089 178.670 176.600 -0.031 0.000 1.048 473 K CA 1.962 58.272 56.287 0.038 0.000 0.927 473 K CB -0.286 32.301 32.500 0.145 0.000 0.712 473 K HN 0.397 nan 8.250 nan 0.000 0.441 474 L N 0.664 121.831 121.223 -0.094 0.000 2.083 474 L HA -0.176 4.166 4.340 0.003 0.000 0.209 474 L C 2.409 179.217 176.870 -0.103 0.000 1.083 474 L CA 0.738 55.514 54.840 -0.107 0.000 0.752 474 L CB -0.326 41.643 42.059 -0.150 0.000 0.899 474 L HN 0.054 nan 8.230 nan 0.000 0.433 475 V N -0.155 119.678 119.914 -0.134 0.000 2.307 475 V HA -0.231 3.891 4.120 0.003 0.000 0.245 475 V C 2.127 178.167 176.094 -0.089 0.000 1.045 475 V CA 1.714 63.934 62.300 -0.134 0.000 1.024 475 V CB -0.587 31.115 31.823 -0.201 0.000 0.651 475 V HN 0.479 nan 8.190 nan 0.000 0.449 476 N N 0.081 118.739 118.700 -0.070 0.000 2.381 476 N HA -0.121 4.621 4.740 0.003 0.000 0.182 476 N C 1.676 177.171 175.510 -0.024 0.000 1.025 476 N CA 0.874 53.901 53.050 -0.038 0.000 0.888 476 N CB -0.141 38.336 38.487 -0.015 0.000 0.965 476 N HN 0.605 nan 8.380 nan 0.000 0.438 477 E N -0.390 119.795 120.200 -0.026 0.000 2.502 477 E HA 0.087 4.439 4.350 0.003 0.000 0.194 477 E C 0.661 177.244 176.600 -0.028 0.000 1.062 477 E CA 0.176 56.565 56.400 -0.019 0.000 0.867 477 E CB 0.089 29.781 29.700 -0.014 0.000 0.888 477 E HN 0.355 nan 8.360 nan 0.000 0.510 478 G N 2.086 110.862 108.800 -0.039 0.000 2.132 478 G HA2 -0.303 3.659 3.960 0.003 0.000 0.234 478 G HA3 -0.303 3.659 3.960 0.003 0.000 0.234 478 G C 0.487 175.360 174.900 -0.045 0.000 0.989 478 G CA 0.196 45.272 45.100 -0.040 0.000 0.676 478 G HN 0.220 nan 8.290 nan 0.000 0.522 479 K N 0.067 120.435 120.400 -0.055 0.000 2.570 479 K HA 0.439 4.761 4.320 0.003 0.000 0.210 479 K C 1.874 178.433 176.600 -0.069 0.000 1.048 479 K CA 0.212 56.464 56.287 -0.058 0.000 1.167 479 K CB 1.016 33.480 32.500 -0.060 0.000 0.892 479 K HN 0.236 nan 8.250 nan 0.000 0.480 480 V N 1.138 121.008 119.914 -0.073 0.000 2.594 480 V HA -0.243 3.879 4.120 0.003 0.000 0.253 480 V C 1.331 177.387 176.094 -0.062 0.000 1.069 480 V CA 1.988 64.240 62.300 -0.080 0.000 1.082 480 V CB -0.103 31.670 31.823 -0.083 0.000 0.680 480 V HN 0.336 nan 8.190 nan 0.000 0.469 481 D N -0.408 119.963 120.400 -0.050 0.000 2.117 481 D HA -0.142 4.500 4.640 0.003 0.000 0.197 481 D C 1.900 178.177 176.300 -0.038 0.000 0.987 481 D CA 1.363 55.340 54.000 -0.039 0.000 0.829 481 D CB -0.229 40.552 40.800 -0.032 0.000 0.961 481 D HN 0.432 nan 8.370 nan 0.000 0.460 482 L N 0.497 121.694 121.223 -0.043 0.000 2.012 482 L HA -0.150 4.192 4.340 0.003 0.000 0.210 482 L C 2.183 179.026 176.870 -0.044 0.000 1.073 482 L CA 1.539 56.353 54.840 -0.042 0.000 0.748 482 L CB -0.580 41.450 42.059 -0.049 0.000 0.891 482 L HN 0.074 nan 8.230 nan 0.000 0.431 483 L N -0.600 120.589 121.223 -0.057 0.000 2.083 483 L HA -0.193 4.149 4.340 0.003 0.000 0.209 483 L C 2.068 178.915 176.870 -0.037 0.000 1.083 483 L CA 1.039 55.846 54.840 -0.055 0.000 0.752 483 L CB -0.767 41.243 42.059 -0.082 0.000 0.899 483 L HN 0.352 nan 8.230 nan 0.000 0.433 484 N N -0.305 118.371 118.700 -0.039 0.000 2.453 484 N HA -0.120 4.622 4.740 0.003 0.000 0.183 484 N C 1.938 177.435 175.510 -0.021 0.000 1.041 484 N CA 1.314 54.346 53.050 -0.029 0.000 0.900 484 N CB -0.154 38.314 38.487 -0.032 0.000 0.961 484 N HN 0.347 nan 8.380 nan 0.000 0.443 485 S N -0.316 115.371 115.700 -0.021 0.000 2.603 485 S HA 0.122 4.594 4.470 0.003 0.000 0.220 485 S C 0.689 175.283 174.600 -0.010 0.000 0.967 485 S CA -0.268 57.923 58.200 -0.016 0.000 0.920 485 S CB -0.305 62.884 63.200 -0.017 0.000 0.773 485 S HN 0.125 nan 8.310 nan 0.000 0.529 486 I N 3.061 123.626 120.570 -0.009 0.000 2.352 486 I HA 0.226 4.398 4.170 0.003 0.000 0.290 486 I C 0.430 176.548 176.117 0.002 0.000 1.036 486 I CA -0.562 60.738 61.300 -0.001 0.000 1.336 486 I CB 0.772 38.775 38.000 0.006 0.000 1.407 486 I HN 0.209 nan 8.210 nan 0.000 0.497 487 Q N 0.000 119.801 119.800 0.002 0.000 2.315 487 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 487 Q CA 0.000 55.803 55.803 0.001 0.000 1.022 487 Q CB 0.000 28.737 28.738 -0.001 0.000 1.108 487 Q HN 0.000 nan 8.270 nan 0.000 0.481