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 1e2k_1_A DATA FIRST_RESID 46 DATA SEQUENCE MPTLLRVYID GPHGMGKTTT TQLLVAXXXX DDIVYVPEPM TYWRVLGASE DATA SEQUENCE TIANIYTTQH RLDQGEISAG DAAVVMTSAQ ITMGMPYAVT DAVLAPHIGG DATA SEQUENCE EAGXXXXPPP ALTLIFDRHP IAALLCYPAA RYLMGSMTPQ AVLAFVALIP DATA SEQUENCE PTLPGTNIVL GALPEDRHID RLAKRQRPGE RLDLAMLAAI RRVYGLLANT DATA SEQUENCE VRYLQCGGSW REDWGQLSGT XXXXXXXXXX XXXGPRPHIG DTLFTLFRAP DATA SEQUENCE ELLAPNGDLY NVFAWALDVL AKRLRSMHVF ILDYDQSPAG CRDALLQLTS DATA SEQUENCE GMVQTHVTTP GSIPTICDLA RTFAREMGE 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 46 M HA 0.000 nan 4.480 nan 0.000 0.227 46 M C 0.000 176.424 176.300 0.206 0.000 1.140 46 M CA 0.000 55.368 55.300 0.114 0.000 0.988 46 M CB 0.000 32.663 32.600 0.105 0.000 1.302 47 P HA 0.363 nan 4.420 nan 0.000 0.272 47 P C -0.278 177.065 177.300 0.071 0.000 1.240 47 P CA 0.050 63.206 63.100 0.093 0.000 0.791 47 P CB 0.203 31.936 31.700 0.054 0.000 0.978 48 T N -1.279 113.267 114.554 -0.014 0.000 2.943 48 T HA 0.651 5.002 4.350 0.001 0.000 0.284 48 T C -0.517 174.154 174.700 -0.048 0.000 1.015 48 T CA -0.782 61.254 62.100 -0.107 0.000 1.042 48 T CB 1.039 69.794 68.868 -0.188 0.000 1.055 48 T HN 0.314 nan 8.240 nan 0.000 0.500 49 L N 1.638 122.834 121.223 -0.046 0.000 2.381 49 L HA 0.801 5.142 4.340 0.001 0.000 0.268 49 L C -1.717 175.145 176.870 -0.014 0.000 0.997 49 L CA -1.172 53.660 54.840 -0.014 0.000 0.818 49 L CB 2.019 44.093 42.059 0.025 0.000 1.310 49 L HN 0.780 nan 8.230 nan 0.000 0.416 50 L N 4.656 125.869 121.223 -0.016 0.000 2.316 50 L HA 0.600 4.940 4.340 0.001 0.000 0.280 50 L C -0.850 176.023 176.870 0.005 0.000 1.006 50 L CA -0.141 54.691 54.840 -0.014 0.000 0.836 50 L CB 0.984 43.016 42.059 -0.045 0.000 1.221 50 L HN 0.604 nan 8.230 nan 0.000 0.418 51 R N 4.252 124.785 120.500 0.055 0.000 2.346 51 R HA 0.740 5.080 4.340 0.001 0.000 0.311 51 R C -1.356 174.960 176.300 0.026 0.000 0.983 51 R CA -0.794 55.349 56.100 0.072 0.000 0.880 51 R CB 1.958 32.353 30.300 0.159 0.000 1.100 51 R HN 0.447 nan 8.270 nan 0.000 0.453 52 V N 4.468 124.360 119.914 -0.037 0.000 2.482 52 V HA 0.271 4.391 4.120 0.001 0.000 0.295 52 V C -1.192 174.903 176.094 0.002 0.000 1.026 52 V CA -0.969 61.336 62.300 0.007 0.000 0.856 52 V CB 1.175 32.988 31.823 -0.016 0.000 1.001 52 V HN 0.628 nan 8.190 nan 0.000 0.424 53 Y N 4.702 125.126 120.300 0.206 0.000 2.367 53 Y HA 0.528 5.079 4.550 0.001 0.000 0.342 53 Y C 0.266 176.270 175.900 0.173 0.000 0.979 53 Y CA -0.989 57.228 58.100 0.194 0.000 1.161 53 Y CB 1.115 39.636 38.460 0.103 0.000 1.155 53 Y HN 0.389 nan 8.280 nan 0.000 0.503 54 I N 4.433 125.181 120.570 0.296 0.000 2.301 54 I HA 0.205 4.375 4.170 0.001 0.000 0.292 54 I C 0.075 176.328 176.117 0.226 0.000 1.046 54 I CA -0.157 61.284 61.300 0.235 0.000 1.282 54 I CB 0.335 38.458 38.000 0.205 0.000 1.409 54 I HN 0.700 nan 8.210 nan 0.000 0.484 55 D N 3.291 123.801 120.400 0.183 0.000 2.781 55 D HA 0.783 5.423 4.640 0.001 0.000 0.295 55 D C -0.119 176.131 176.300 -0.084 0.000 1.143 55 D CA 0.176 54.245 54.000 0.113 0.000 1.076 55 D CB 2.817 43.732 40.800 0.192 0.000 1.444 55 D HN 0.658 nan 8.370 nan 0.000 0.567 56 G N 0.097 108.602 108.800 -0.491 0.000 2.462 56 G HA2 -0.019 3.942 3.960 0.001 0.000 0.685 56 G HA3 -0.019 3.942 3.960 0.001 0.000 0.685 56 G C -2.959 171.380 174.900 -0.935 0.000 1.295 56 G CA -0.981 43.438 45.100 -1.135 0.000 0.941 56 G HN 0.372 nan 8.290 nan 0.000 0.554 57 P HA 0.190 nan 4.420 nan 0.000 0.267 57 P C 0.318 177.635 177.300 0.028 0.000 1.200 57 P CA 0.003 63.020 63.100 -0.138 0.000 0.772 57 P CB 0.143 31.859 31.700 0.025 0.000 0.855 58 H N 0.692 119.905 119.070 0.238 0.000 2.671 58 H HA 0.254 4.811 4.556 0.001 0.000 0.372 58 H C 1.266 176.742 175.328 0.247 0.000 1.227 58 H CA 0.038 56.213 56.048 0.212 0.000 1.426 58 H CB -0.482 29.441 29.762 0.268 0.000 1.480 58 H HN 0.774 nan 8.280 nan 0.000 0.611 59 G N 0.435 109.388 108.800 0.255 0.000 2.159 59 G HA2 -0.331 3.630 3.960 0.001 0.000 0.256 59 G HA3 -0.331 3.630 3.960 0.001 0.000 0.256 59 G C 0.797 175.731 174.900 0.057 0.000 0.977 59 G CA 0.584 45.811 45.100 0.211 0.000 0.652 59 G HN 0.652 nan 8.290 nan 0.000 0.531 60 M N -0.004 119.464 119.600 -0.220 0.000 2.492 60 M HA 0.418 4.899 4.480 0.001 0.000 0.255 60 M C 1.748 177.747 176.300 -0.501 0.000 1.139 60 M CA 1.904 56.846 55.300 -0.596 0.000 1.096 60 M CB 0.414 32.463 32.600 -0.918 0.000 1.360 60 M HN 1.282 nan 8.290 nan 0.000 0.480 61 G N 0.855 109.485 108.800 -0.284 0.000 2.141 61 G HA2 -0.199 3.762 3.960 0.001 0.000 0.164 61 G HA3 -0.199 3.762 3.960 0.001 0.000 0.164 61 G C 0.530 175.426 174.900 -0.007 0.000 1.009 61 G CA 0.297 45.346 45.100 -0.086 0.000 0.677 61 G HN 0.452 nan 8.290 nan 0.000 0.508 62 K N -0.263 120.075 120.400 -0.103 0.000 2.026 62 K HA -0.076 4.244 4.320 0.001 0.000 0.208 62 K C 2.506 179.195 176.600 0.148 0.000 1.048 62 K CA 1.915 58.257 56.287 0.092 0.000 0.929 62 K CB -0.320 32.222 32.500 0.070 0.000 0.713 62 K HN 0.340 nan 8.250 nan 0.000 0.439 63 T N 0.898 115.534 114.554 0.137 0.000 2.777 63 T HA -0.101 4.250 4.350 0.001 0.000 0.266 63 T C 1.990 176.758 174.700 0.113 0.000 1.040 63 T CA 1.704 63.904 62.100 0.166 0.000 1.141 63 T CB -0.428 68.549 68.868 0.183 0.000 0.868 63 T HN 0.276 nan 8.240 nan 0.000 0.444 64 T N 2.594 117.203 114.554 0.092 0.000 2.652 64 T HA -0.164 4.186 4.350 0.001 0.000 0.267 64 T C 2.466 177.195 174.700 0.048 0.000 1.039 64 T CA 2.001 64.142 62.100 0.068 0.000 1.153 64 T CB -0.934 67.974 68.868 0.067 0.000 0.863 64 T HN 0.689 nan 8.240 nan 0.000 0.428 65 T N 0.097 114.698 114.554 0.079 0.000 2.995 65 T HA -0.053 4.297 4.350 0.001 0.000 0.269 65 T C 1.911 176.591 174.700 -0.034 0.000 1.091 65 T CA 1.295 63.421 62.100 0.044 0.000 1.128 65 T CB -0.705 68.231 68.868 0.112 0.000 0.891 65 T HN 0.339 nan 8.240 nan 0.000 0.492 66 T N 1.094 115.606 114.554 -0.069 0.000 3.035 66 T HA 0.074 4.424 4.350 0.001 0.000 0.259 66 T C 1.962 176.420 174.700 -0.404 0.000 1.078 66 T CA 0.460 62.394 62.100 -0.277 0.000 1.132 66 T CB -0.152 68.512 68.868 -0.340 0.000 0.900 66 T HN 0.235 nan 8.240 nan 0.000 0.480 67 Q N 1.030 120.712 119.800 -0.195 0.000 2.020 67 Q HA 0.039 4.379 4.340 0.001 0.000 0.202 67 Q C 2.219 178.157 176.000 -0.103 0.000 0.982 67 Q CA 1.156 56.895 55.803 -0.107 0.000 0.838 67 Q CB -0.625 28.115 28.738 0.003 0.000 0.899 67 Q HN 0.288 nan 8.270 nan 0.000 0.423 68 L N 0.123 121.301 121.223 -0.075 0.000 2.079 68 L HA -0.179 4.161 4.340 0.001 0.000 0.210 68 L C 2.142 178.962 176.870 -0.084 0.000 1.081 68 L CA 1.267 56.071 54.840 -0.060 0.000 0.752 68 L CB -1.178 40.856 42.059 -0.041 0.000 0.896 68 L HN 0.372 nan 8.230 nan 0.000 0.433 69 L N -0.306 120.843 121.223 -0.123 0.000 2.012 69 L HA -0.157 4.183 4.340 0.001 0.000 0.210 69 L C 2.073 178.866 176.870 -0.128 0.000 1.073 69 L CA 1.714 56.475 54.840 -0.132 0.000 0.748 69 L CB -0.530 41.425 42.059 -0.173 0.000 0.891 69 L HN 0.101 nan 8.230 nan 0.000 0.431 70 V N -0.174 119.647 119.914 -0.155 0.000 3.249 70 V HA 0.422 4.542 4.120 0.001 0.000 0.338 70 V C 0.826 176.879 176.094 -0.067 0.000 1.363 70 V CA 0.246 62.480 62.300 -0.110 0.000 1.205 70 V CB 0.091 31.842 31.823 -0.120 0.000 1.164 70 V HN 0.398 nan 8.190 nan 0.000 0.458 77 D N 0.719 121.098 120.400 -0.035 0.000 2.363 77 D HA 0.138 4.778 4.640 0.001 0.000 0.214 77 D C 0.554 176.823 176.300 -0.051 0.000 1.093 77 D CA -0.159 53.817 54.000 -0.039 0.000 0.837 77 D CB 0.788 41.568 40.800 -0.034 0.000 0.948 77 D HN 0.407 nan 8.370 nan 0.000 0.507 78 I N 0.421 120.958 120.570 -0.055 0.000 2.586 78 I HA 0.310 4.481 4.170 0.001 0.000 0.288 78 I C -1.968 174.112 176.117 -0.063 0.000 1.147 78 I CA -0.718 60.541 61.300 -0.068 0.000 1.047 78 I CB 1.924 39.881 38.000 -0.072 0.000 1.244 78 I HN -0.302 nan 8.210 nan 0.000 0.429 79 V N 7.231 127.095 119.914 -0.082 0.000 2.680 79 V HA 0.424 4.544 4.120 0.001 0.000 0.309 79 V C -1.157 174.896 176.094 -0.067 0.000 1.052 79 V CA -0.709 61.546 62.300 -0.074 0.000 0.908 79 V CB 1.869 33.623 31.823 -0.115 0.000 1.001 79 V HN 0.584 nan 8.190 nan 0.000 0.431 80 Y N 3.632 123.815 120.300 -0.195 0.000 2.331 80 Y HA 0.645 5.196 4.550 0.001 0.000 0.338 80 Y C -0.335 175.403 175.900 -0.270 0.000 0.992 80 Y CA -1.486 56.483 58.100 -0.218 0.000 1.121 80 Y CB 1.809 40.196 38.460 -0.122 0.000 1.184 80 Y HN 0.364 nan 8.280 nan 0.000 0.469 81 V N 9.910 129.537 119.914 -0.478 0.000 2.304 81 V HA 0.312 4.433 4.120 0.001 0.000 0.269 81 V C -2.029 173.598 176.094 -0.779 0.000 1.036 81 V CA -1.585 60.281 62.300 -0.723 0.000 0.840 81 V CB 0.566 31.827 31.823 -0.937 0.000 1.036 81 V HN 0.660 nan 8.190 nan 0.000 0.466 82 P HA 0.180 nan 4.420 nan 0.000 0.279 82 P C -0.259 176.939 177.300 -0.171 0.000 1.282 82 P CA -0.623 62.042 63.100 -0.725 0.000 0.788 82 P CB 1.009 32.366 31.700 -0.572 0.000 1.139 83 E N 1.543 121.686 120.200 -0.096 0.000 2.417 83 E HA 0.034 4.384 4.350 0.001 0.000 0.261 83 E C -1.561 174.874 176.600 -0.275 0.000 1.000 83 E CA -1.643 54.710 56.400 -0.079 0.000 0.919 83 E CB 0.070 29.767 29.700 -0.005 0.000 0.955 83 E HN 0.231 nan 8.360 nan 0.000 0.455 84 P HA -0.007 nan 4.420 nan 0.000 0.218 84 P C 0.314 177.063 177.300 -0.918 0.000 1.793 84 P CA -0.048 62.663 63.100 -0.647 0.000 0.941 84 P CB 0.141 31.454 31.700 -0.646 0.000 1.919 85 M N 1.471 120.716 119.600 -0.592 0.000 2.149 85 M HA -0.112 4.368 4.480 0.001 0.000 0.261 85 M C 1.489 177.708 176.300 -0.134 0.000 1.064 85 M CA 2.148 57.276 55.300 -0.287 0.000 1.102 85 M CB -1.347 31.214 32.600 -0.065 0.000 1.369 85 M HN -0.073 nan 8.290 nan 0.000 0.408 86 T N -0.932 113.524 114.554 -0.163 0.000 2.915 86 T HA -0.146 4.204 4.350 0.001 0.000 0.269 86 T C 1.438 176.077 174.700 -0.100 0.000 1.071 86 T CA 1.347 63.385 62.100 -0.103 0.000 1.132 86 T CB -0.530 68.276 68.868 -0.103 0.000 0.878 86 T HN 0.510 nan 8.240 nan 0.000 0.479 87 Y N 0.342 120.475 120.300 -0.277 0.000 2.200 87 Y HA -0.103 4.447 4.550 0.001 0.000 0.290 87 Y C 1.924 177.829 175.900 0.008 0.000 1.137 87 Y CA 1.019 59.001 58.100 -0.197 0.000 1.163 87 Y CB -0.176 38.087 38.460 -0.329 0.000 0.988 87 Y HN 0.194 nan 8.280 nan 0.000 0.518 88 W N 0.473 121.765 121.300 -0.014 0.000 2.388 88 W HA -0.067 4.594 4.660 0.001 0.000 0.294 88 W C 2.290 178.751 176.519 -0.096 0.000 1.212 88 W CA 1.236 58.553 57.345 -0.047 0.000 1.271 88 W CB -0.872 28.586 29.460 -0.002 0.000 1.126 88 W HN 0.110 nan 8.180 nan 0.000 0.535 89 R N -1.156 119.430 120.500 0.143 0.000 2.189 89 R HA 0.067 4.408 4.340 0.001 0.000 0.203 89 R C 1.638 177.925 176.300 -0.022 0.000 1.012 89 R CA 1.016 57.150 56.100 0.056 0.000 1.015 89 R CB -0.023 30.309 30.300 0.054 0.000 0.938 89 R HN 0.047 nan 8.270 nan 0.000 0.472 90 V N -0.390 119.478 119.914 -0.077 0.000 3.177 90 V HA 0.009 4.130 4.120 0.001 0.000 0.219 90 V C 1.813 177.796 176.094 -0.186 0.000 1.344 90 V CA 0.122 62.359 62.300 -0.106 0.000 1.324 90 V CB -0.069 31.707 31.823 -0.077 0.000 1.165 90 V HN 0.053 nan 8.190 nan 0.000 0.510 91 L N 1.142 122.205 121.223 -0.267 0.000 2.017 91 L HA -0.002 4.338 4.340 0.001 0.000 0.208 91 L C 2.525 179.053 176.870 -0.570 0.000 1.073 91 L CA 2.206 56.841 54.840 -0.341 0.000 0.745 91 L CB -0.995 40.926 42.059 -0.230 0.000 0.894 91 L HN 0.520 nan 8.230 nan 0.000 0.432 92 G N -0.905 107.214 108.800 -1.136 0.000 2.408 92 G HA2 0.339 4.300 3.960 0.001 0.000 0.215 92 G HA3 0.339 4.300 3.960 0.001 0.000 0.215 92 G C 0.428 175.120 174.900 -0.346 0.000 1.156 92 G CA 0.740 45.246 45.100 -0.989 0.000 0.793 92 G HN 0.493 nan 8.290 nan 0.000 0.535 93 A N -1.329 121.332 122.820 -0.265 0.000 2.515 93 A HA 0.621 4.942 4.320 0.001 0.000 0.292 93 A C -0.669 176.859 177.584 -0.093 0.000 1.065 93 A CA 0.058 52.021 52.037 -0.123 0.000 0.641 93 A CB 0.302 19.260 19.000 -0.069 0.000 1.306 93 A HN 0.604 nan 8.150 nan 0.000 0.441 94 S N 1.142 116.808 115.700 -0.056 0.000 2.439 94 S HA 0.443 4.914 4.470 0.001 0.000 0.282 94 S C -0.144 174.445 174.600 -0.018 0.000 1.170 94 S CA 0.149 58.326 58.200 -0.037 0.000 1.054 94 S CB -0.290 62.892 63.200 -0.029 0.000 0.956 94 S HN 0.738 nan 8.310 nan 0.000 0.490 95 E N 3.320 123.517 120.200 -0.005 0.000 2.246 95 E HA -0.152 4.198 4.350 0.001 0.000 0.173 95 E C 0.716 177.323 176.600 0.011 0.000 1.532 95 E CA 0.933 57.341 56.400 0.014 0.000 0.672 95 E CB -2.157 27.547 29.700 0.008 0.000 1.078 95 E HN 0.799 nan 8.360 nan 0.000 0.338 96 T N -0.311 114.249 114.554 0.009 0.000 2.915 96 T HA -0.053 4.297 4.350 0.001 0.000 0.269 96 T C 2.043 176.714 174.700 -0.048 0.000 1.071 96 T CA 1.097 63.179 62.100 -0.030 0.000 1.132 96 T CB 0.070 68.905 68.868 -0.055 0.000 0.878 96 T HN 0.363 nan 8.240 nan 0.000 0.479 97 I N 1.507 122.064 120.570 -0.022 0.000 2.179 97 I HA -0.171 3.999 4.170 0.001 0.000 0.242 97 I C 2.968 179.158 176.117 0.121 0.000 1.088 97 I CA 1.166 62.477 61.300 0.019 0.000 1.357 97 I CB -0.513 37.504 38.000 0.029 0.000 1.051 97 I HN 0.194 nan 8.210 nan 0.000 0.409 98 A N 0.875 123.735 122.820 0.067 0.000 1.933 98 A HA -0.273 4.048 4.320 0.001 0.000 0.218 98 A C 2.073 179.696 177.584 0.063 0.000 1.175 98 A CA 2.334 54.410 52.037 0.065 0.000 0.628 98 A CB -0.851 18.162 19.000 0.023 0.000 0.814 98 A HN 0.483 nan 8.150 nan 0.000 0.444 99 N N 0.171 118.888 118.700 0.029 0.000 2.120 99 N HA -0.105 4.636 4.740 0.001 0.000 0.188 99 N C 1.461 176.971 175.510 0.001 0.000 1.024 99 N CA 1.836 54.893 53.050 0.011 0.000 0.852 99 N CB -0.394 38.089 38.487 -0.006 0.000 1.003 99 N HN 0.529 nan 8.380 nan 0.000 0.424 100 I N -0.727 119.827 120.570 -0.027 0.000 2.142 100 I HA -0.291 3.879 4.170 0.001 0.000 0.240 100 I C 1.492 177.527 176.117 -0.136 0.000 1.078 100 I CA 1.148 62.375 61.300 -0.122 0.000 1.343 100 I CB -0.346 37.510 38.000 -0.240 0.000 1.046 100 I HN 0.173 nan 8.210 nan 0.000 0.405 101 Y N 0.524 120.807 120.300 -0.028 0.000 2.314 101 Y HA -0.188 4.362 4.550 0.001 0.000 0.293 101 Y C 2.815 178.731 175.900 0.028 0.000 1.129 101 Y CA 1.461 59.563 58.100 0.003 0.000 1.201 101 Y CB -0.823 37.631 38.460 -0.011 0.000 0.999 101 Y HN 0.101 nan 8.280 nan 0.000 0.541 102 T N -1.077 113.557 114.554 0.132 0.000 2.821 102 T HA -0.161 4.189 4.350 0.001 0.000 0.267 102 T C 1.913 176.668 174.700 0.093 0.000 1.046 102 T CA 1.892 64.042 62.100 0.082 0.000 1.139 102 T CB -0.478 68.409 68.868 0.032 0.000 0.871 102 T HN 0.350 nan 8.240 nan 0.000 0.454 103 T N 1.678 116.262 114.554 0.051 0.000 2.708 103 T HA -0.152 4.198 4.350 0.001 0.000 0.266 103 T C 2.105 176.828 174.700 0.039 0.000 1.037 103 T CA 1.448 63.568 62.100 0.034 0.000 1.146 103 T CB -0.308 68.562 68.868 0.003 0.000 0.865 103 T HN 0.283 nan 8.240 nan 0.000 0.435 104 Q N 0.462 120.278 119.800 0.026 0.000 2.084 104 Q HA -0.138 4.202 4.340 0.001 0.000 0.202 104 Q C 1.941 177.977 176.000 0.059 0.000 0.978 104 Q CA 1.955 57.767 55.803 0.015 0.000 0.844 104 Q CB -0.476 28.251 28.738 -0.018 0.000 0.898 104 Q HN 0.775 nan 8.270 nan 0.000 0.426 105 H N -0.344 118.740 119.070 0.023 0.000 2.319 105 H HA -0.026 4.531 4.556 0.001 0.000 0.299 105 H C 1.861 177.198 175.328 0.014 0.000 1.092 105 H CA 1.989 58.054 56.048 0.029 0.000 1.302 105 H CB 0.183 29.974 29.762 0.048 0.000 1.373 105 H HN 0.159 nan 8.280 nan 0.000 0.497 106 R N -0.320 120.283 120.500 0.172 0.000 2.105 106 R HA -0.131 4.209 4.340 0.001 0.000 0.239 106 R C 2.327 178.642 176.300 0.025 0.000 1.135 106 R CA 1.329 57.487 56.100 0.096 0.000 0.967 106 R CB -0.449 29.898 30.300 0.078 0.000 0.861 106 R HN 0.333 nan 8.270 nan 0.000 0.442 107 L N 1.498 122.728 121.223 0.011 0.000 2.056 107 L HA -0.116 4.224 4.340 0.001 0.000 0.207 107 L C 1.363 178.209 176.870 -0.041 0.000 1.078 107 L CA 1.895 56.727 54.840 -0.014 0.000 0.749 107 L CB -0.393 41.657 42.059 -0.015 0.000 0.901 107 L HN -0.005 nan 8.230 nan 0.000 0.433 108 D N -0.650 119.709 120.400 -0.067 0.000 2.178 108 D HA -0.165 4.476 4.640 0.001 0.000 0.201 108 D C 1.928 178.163 176.300 -0.109 0.000 0.980 108 D CA 0.944 54.883 54.000 -0.101 0.000 0.842 108 D CB -0.021 40.691 40.800 -0.147 0.000 0.948 108 D HN 0.482 nan 8.370 nan 0.000 0.472 109 Q N -0.742 118.991 119.800 -0.111 0.000 2.392 109 Q HA 0.175 4.516 4.340 0.001 0.000 0.203 109 Q C 1.243 177.221 176.000 -0.037 0.000 0.917 109 Q CA 0.611 56.367 55.803 -0.080 0.000 0.939 109 Q CB 0.927 29.624 28.738 -0.068 0.000 1.063 109 Q HN 0.331 nan 8.270 nan 0.000 0.516 110 G N 1.473 110.255 108.800 -0.030 0.000 2.136 110 G HA2 -0.287 3.673 3.960 0.001 0.000 0.242 110 G HA3 -0.287 3.673 3.960 0.001 0.000 0.242 110 G C 0.675 175.572 174.900 -0.005 0.000 0.989 110 G CA 0.546 45.636 45.100 -0.017 0.000 0.682 110 G HN 0.426 nan 8.290 nan 0.000 0.522 111 E N -0.537 119.665 120.200 0.003 0.000 2.216 111 E HA 0.173 4.523 4.350 0.001 0.000 0.192 111 E C 1.588 178.195 176.600 0.012 0.000 0.988 111 E CA 1.149 57.557 56.400 0.013 0.000 0.834 111 E CB 0.245 29.962 29.700 0.029 0.000 0.772 111 E HN 0.899 nan 8.360 nan 0.000 0.479 112 I N -2.057 118.519 120.570 0.009 0.000 3.042 112 I HA 0.391 4.562 4.170 0.001 0.000 0.310 112 I C 0.031 176.149 176.117 0.002 0.000 1.117 112 I CA -1.279 60.026 61.300 0.008 0.000 1.003 112 I CB 2.063 40.070 38.000 0.012 0.000 1.228 112 I HN -0.222 nan 8.210 nan 0.000 0.443 113 S N 2.516 118.218 115.700 0.003 0.000 2.645 113 S HA 0.559 5.029 4.470 0.001 0.000 0.266 113 S C 1.174 175.774 174.600 -0.000 0.000 1.258 113 S CA -0.081 58.119 58.200 0.000 0.000 0.990 113 S CB 1.584 64.785 63.200 0.002 0.000 0.967 113 S HN 1.007 nan 8.310 nan 0.000 0.556 114 A N 1.683 124.501 122.820 -0.003 0.000 1.908 114 A HA 0.096 4.416 4.320 0.001 0.000 0.218 114 A C 2.198 179.786 177.584 0.007 0.000 1.181 114 A CA 1.855 53.890 52.037 -0.003 0.000 0.627 114 A CB -1.878 17.118 19.000 -0.007 0.000 0.818 114 A HN 1.168 nan 8.150 nan 0.000 0.445 115 G N -0.153 108.653 108.800 0.009 0.000 2.418 115 G HA2 -0.245 3.716 3.960 0.001 0.000 0.217 115 G HA3 -0.245 3.716 3.960 0.001 0.000 0.217 115 G C 1.150 176.059 174.900 0.014 0.000 1.158 115 G CA 1.176 46.284 45.100 0.014 0.000 0.771 115 G HN 0.515 nan 8.290 nan 0.000 0.545 116 D N 1.176 121.583 120.400 0.011 0.000 2.117 116 D HA -0.057 4.583 4.640 0.001 0.000 0.197 116 D C 2.824 179.132 176.300 0.014 0.000 0.987 116 D CA 1.210 55.218 54.000 0.012 0.000 0.829 116 D CB -0.370 40.437 40.800 0.010 0.000 0.961 116 D HN 0.331 nan 8.370 nan 0.000 0.460 117 A N 1.416 124.243 122.820 0.011 0.000 1.902 117 A HA -0.026 4.295 4.320 0.001 0.000 0.217 117 A C 2.376 179.972 177.584 0.019 0.000 1.181 117 A CA 2.101 54.145 52.037 0.011 0.000 0.623 117 A CB -0.677 18.324 19.000 0.003 0.000 0.818 117 A HN 0.238 nan 8.150 nan 0.000 0.443 118 A N 0.036 122.872 122.820 0.026 0.000 1.933 118 A HA -0.010 4.311 4.320 0.001 0.000 0.218 118 A C 2.351 179.963 177.584 0.047 0.000 1.175 118 A CA 2.224 54.287 52.037 0.043 0.000 0.628 118 A CB -1.280 17.747 19.000 0.045 0.000 0.814 118 A HN 1.185 nan 8.150 nan 0.000 0.444 119 V N -2.352 117.582 119.914 0.034 0.000 2.295 119 V HA -0.181 3.939 4.120 0.001 0.000 0.246 119 V C 2.158 178.276 176.094 0.040 0.000 1.049 119 V CA 2.223 64.544 62.300 0.034 0.000 1.024 119 V CB -1.400 30.437 31.823 0.023 0.000 0.648 119 V HN 0.198 nan 8.190 nan 0.000 0.447 120 V N -0.092 119.840 119.914 0.031 0.000 2.295 120 V HA -0.223 3.897 4.120 0.001 0.000 0.246 120 V C 2.850 178.963 176.094 0.031 0.000 1.049 120 V CA 2.593 64.909 62.300 0.025 0.000 1.024 120 V CB -0.690 31.141 31.823 0.013 0.000 0.648 120 V HN 0.420 nan 8.190 nan 0.000 0.447 121 M N -0.302 119.318 119.600 0.034 0.000 2.159 121 M HA -0.141 4.340 4.480 0.001 0.000 0.263 121 M C 2.259 178.620 176.300 0.102 0.000 1.063 121 M CA 1.959 57.281 55.300 0.038 0.000 1.110 121 M CB -1.728 30.897 32.600 0.041 0.000 1.374 121 M HN 0.426 nan 8.290 nan 0.000 0.411 122 T N 0.014 114.656 114.554 0.146 0.000 2.643 122 T HA -0.136 4.215 4.350 0.001 0.000 0.264 122 T C 2.078 176.936 174.700 0.262 0.000 1.045 122 T CA 2.095 64.352 62.100 0.261 0.000 1.155 122 T CB -0.410 68.545 68.868 0.145 0.000 0.863 122 T HN 0.405 nan 8.240 nan 0.000 0.420 123 S N 0.810 116.595 115.700 0.142 0.000 2.382 123 S HA -0.065 4.405 4.470 0.001 0.000 0.228 123 S C 2.307 176.965 174.600 0.095 0.000 1.027 123 S CA 1.305 59.574 58.200 0.114 0.000 0.991 123 S CB -0.506 62.733 63.200 0.065 0.000 0.823 123 S HN 0.515 nan 8.310 nan 0.000 0.469 124 A N 0.568 123.421 122.820 0.056 0.000 2.014 124 A HA 0.020 4.340 4.320 0.001 0.000 0.218 124 A C 2.151 179.719 177.584 -0.026 0.000 1.163 124 A CA 0.958 52.997 52.037 0.004 0.000 0.652 124 A CB -0.462 18.514 19.000 -0.040 0.000 0.808 124 A HN 0.509 nan 8.150 nan 0.000 0.449 125 Q N -0.472 119.322 119.800 -0.009 0.000 2.297 125 Q HA -0.039 4.302 4.340 0.001 0.000 0.204 125 Q C 1.947 177.879 176.000 -0.112 0.000 0.962 125 Q CA 0.600 56.323 55.803 -0.133 0.000 0.879 125 Q CB -0.236 28.349 28.738 -0.255 0.000 0.947 125 Q HN 0.599 nan 8.270 nan 0.000 0.462 126 I N 0.523 121.132 120.570 0.066 0.000 2.179 126 I HA -0.220 3.951 4.170 0.001 0.000 0.242 126 I C 1.971 178.154 176.117 0.111 0.000 1.088 126 I CA 1.388 62.770 61.300 0.137 0.000 1.357 126 I CB -1.258 36.872 38.000 0.217 0.000 1.051 126 I HN 0.161 nan 8.210 nan 0.000 0.409 127 T N 1.163 115.787 114.554 0.117 0.000 2.684 127 T HA -0.191 4.160 4.350 0.001 0.000 0.267 127 T C 1.959 176.808 174.700 0.249 0.000 1.036 127 T CA 1.282 63.505 62.100 0.206 0.000 1.148 127 T CB -0.146 68.800 68.868 0.130 0.000 0.863 127 T HN 0.142 nan 8.240 nan 0.000 0.436 128 M N 0.982 120.602 119.600 0.034 0.000 2.159 128 M HA 0.026 4.507 4.480 0.001 0.000 0.263 128 M C 2.656 179.023 176.300 0.111 0.000 1.063 128 M CA 1.393 56.656 55.300 -0.062 0.000 1.110 128 M CB -1.502 30.858 32.600 -0.401 0.000 1.374 128 M HN 0.415 nan 8.290 nan 0.000 0.411 129 G N -0.982 107.834 108.800 0.026 0.000 2.777 129 G HA2 -0.060 3.900 3.960 0.001 0.000 0.211 129 G HA3 -0.060 3.900 3.960 0.001 0.000 0.211 129 G C 1.537 176.410 174.900 -0.045 0.000 1.149 129 G CA -0.053 45.066 45.100 0.033 0.000 0.785 129 G HN 0.236 nan 8.290 nan 0.000 0.536 130 M N 1.431 120.998 119.600 -0.055 0.000 2.089 130 M HA -0.070 4.411 4.480 0.001 0.000 0.257 130 M C -0.579 175.553 176.300 -0.279 0.000 1.071 130 M CA 1.733 56.943 55.300 -0.150 0.000 1.096 130 M CB -1.179 31.334 32.600 -0.144 0.000 1.330 130 M HN 0.050 nan 8.290 nan 0.000 0.403 131 P HA -0.148 nan 4.420 nan 0.000 0.216 131 P C 1.008 178.349 177.300 0.068 0.000 1.150 131 P CA 1.467 64.369 63.100 -0.330 0.000 0.837 131 P CB -0.420 31.002 31.700 -0.463 0.000 0.786 132 Y N -0.221 120.152 120.300 0.121 0.000 2.200 132 Y HA -0.007 4.544 4.550 0.001 0.000 0.290 132 Y C 2.601 178.516 175.900 0.026 0.000 1.137 132 Y CA 0.545 58.701 58.100 0.094 0.000 1.163 132 Y CB -1.835 36.656 38.460 0.053 0.000 0.988 132 Y HN -0.096 nan 8.280 nan 0.000 0.518 133 A N -0.523 122.394 122.820 0.161 0.000 1.898 133 A HA -0.105 4.216 4.320 0.001 0.000 0.216 133 A C 2.495 180.121 177.584 0.071 0.000 1.181 133 A CA 1.658 53.747 52.037 0.087 0.000 0.620 133 A CB -1.222 17.821 19.000 0.072 0.000 0.819 133 A HN 0.273 nan 8.150 nan 0.000 0.442 134 V N -0.237 119.709 119.914 0.054 0.000 2.427 134 V HA -0.178 3.943 4.120 0.001 0.000 0.248 134 V C 2.633 178.787 176.094 0.099 0.000 1.051 134 V CA 2.726 65.056 62.300 0.052 0.000 1.048 134 V CB -0.745 31.078 31.823 -0.000 0.000 0.666 134 V HN 0.642 nan 8.190 nan 0.000 0.456 135 T N -0.472 114.179 114.554 0.162 0.000 2.708 135 T HA -0.235 4.116 4.350 0.001 0.000 0.266 135 T C 1.596 176.391 174.700 0.158 0.000 1.037 135 T CA 2.055 64.277 62.100 0.202 0.000 1.146 135 T CB -0.376 68.664 68.868 0.286 0.000 0.865 135 T HN 0.695 nan 8.240 nan 0.000 0.435 136 D N 0.739 121.205 120.400 0.111 0.000 2.144 136 D HA -0.016 4.624 4.640 0.001 0.000 0.199 136 D C 2.201 178.549 176.300 0.080 0.000 0.984 136 D CA 1.041 55.079 54.000 0.063 0.000 0.834 136 D CB -0.199 40.585 40.800 -0.027 0.000 0.955 136 D HN 0.350 nan 8.370 nan 0.000 0.465 137 A N 0.042 122.908 122.820 0.076 0.000 1.902 137 A HA -0.102 4.218 4.320 0.001 0.000 0.217 137 A C 2.439 180.079 177.584 0.093 0.000 1.181 137 A CA 1.928 54.009 52.037 0.073 0.000 0.623 137 A CB -0.962 18.074 19.000 0.061 0.000 0.818 137 A HN 0.340 nan 8.150 nan 0.000 0.443 138 V N -2.814 117.164 119.914 0.106 0.000 2.788 138 V HA -0.017 4.103 4.120 0.001 0.000 0.251 138 V C 2.127 178.330 176.094 0.181 0.000 1.068 138 V CA 1.684 64.062 62.300 0.129 0.000 1.090 138 V CB -0.543 31.346 31.823 0.111 0.000 0.710 138 V HN 0.279 nan 8.190 nan 0.000 0.467 139 L N 1.364 122.684 121.223 0.162 0.000 2.179 139 L HA 0.327 4.667 4.340 0.001 0.000 0.208 139 L C 2.658 179.668 176.870 0.233 0.000 1.096 139 L CA 1.832 56.781 54.840 0.181 0.000 0.779 139 L CB -1.024 41.137 42.059 0.171 0.000 0.922 139 L HN 0.325 nan 8.230 nan 0.000 0.443 140 A N 0.754 123.677 122.820 0.170 0.000 1.896 140 A HA -0.210 4.111 4.320 0.001 0.000 0.220 140 A C 0.045 177.706 177.584 0.128 0.000 1.206 140 A CA 2.384 54.502 52.037 0.135 0.000 0.647 140 A CB -2.244 16.812 19.000 0.093 0.000 0.828 140 A HN 0.449 nan 8.150 nan 0.000 0.455 141 P HA -0.125 nan 4.420 nan 0.000 0.223 141 P C 0.895 178.178 177.300 -0.030 0.000 1.144 141 P CA 1.194 64.306 63.100 0.019 0.000 0.783 141 P CB -0.267 31.416 31.700 -0.030 0.000 0.771 142 H N -1.501 117.606 119.070 0.062 0.000 2.548 142 H HA 0.082 4.638 4.556 0.001 0.000 0.268 142 H C 0.643 176.015 175.328 0.073 0.000 0.975 142 H CA 0.292 56.378 56.048 0.063 0.000 1.195 142 H CB 0.285 30.086 29.762 0.065 0.000 1.397 142 H HN 0.111 nan 8.280 nan 0.000 0.572 143 I N 1.738 122.418 120.570 0.184 0.000 2.325 143 I HA 0.158 4.328 4.170 0.001 0.000 0.291 143 I C 1.247 177.436 176.117 0.120 0.000 1.019 143 I CA 0.007 61.398 61.300 0.152 0.000 1.302 143 I CB 0.997 39.086 38.000 0.149 0.000 1.401 143 I HN 0.039 nan 8.210 nan 0.000 0.485 144 G N 4.455 113.333 108.800 0.129 0.000 2.641 144 G HA2 0.612 4.573 3.960 0.001 0.000 0.239 144 G HA3 0.612 4.573 3.960 0.001 0.000 0.239 144 G C 0.158 175.136 174.900 0.131 0.000 1.402 144 G CA -0.458 44.716 45.100 0.123 0.000 1.046 144 G HN 0.687 nan 8.290 nan 0.000 0.565 145 G N -1.314 107.571 108.800 0.142 0.000 2.580 145 G HA2 0.469 4.429 3.960 0.001 0.000 0.278 145 G HA3 0.469 4.429 3.960 0.001 0.000 0.278 145 G C -0.203 174.801 174.900 0.174 0.000 1.212 145 G CA -0.422 44.761 45.100 0.138 0.000 0.939 145 G HN 0.563 nan 8.290 nan 0.000 0.513 146 E N -1.001 119.280 120.200 0.136 0.000 2.437 146 E HA 0.270 4.620 4.350 0.001 0.000 0.263 146 E C 0.857 177.539 176.600 0.138 0.000 1.030 146 E CA 0.419 56.883 56.400 0.106 0.000 0.934 146 E CB 1.012 30.764 29.700 0.087 0.000 0.943 146 E HN 0.455 nan 8.360 nan 0.000 0.444 147 A N 2.360 125.187 122.820 0.012 0.000 2.324 147 A HA 0.463 4.784 4.320 0.001 0.000 0.220 147 A C 0.651 178.238 177.584 0.006 0.000 1.209 147 A CA 0.736 52.745 52.037 -0.048 0.000 0.918 147 A CB 0.538 19.248 19.000 -0.484 0.000 0.959 147 A HN 0.713 nan 8.150 nan 0.000 0.507 154 P HA 0.231 nan 4.420 nan 0.000 0.266 154 P C -2.317 174.962 177.300 -0.035 0.000 1.186 154 P CA -0.206 62.874 63.100 -0.034 0.000 0.767 154 P CB -0.719 30.963 31.700 -0.030 0.000 0.820 155 P HA 0.130 nan 4.420 nan 0.000 0.274 155 P C 0.278 177.558 177.300 -0.033 0.000 1.231 155 P CA -0.270 62.803 63.100 -0.044 0.000 0.790 155 P CB 0.638 32.309 31.700 -0.050 0.000 0.951 156 A N 1.615 124.419 122.820 -0.026 0.000 1.930 156 A HA 0.020 4.341 4.320 0.001 0.000 0.217 156 A C 0.701 178.271 177.584 -0.024 0.000 1.175 156 A CA 1.451 53.477 52.037 -0.017 0.000 0.627 156 A CB -0.639 18.359 19.000 -0.003 0.000 0.815 156 A HN 0.512 nan 8.150 nan 0.000 0.443 157 L N -1.934 119.271 121.223 -0.030 0.000 2.445 157 L HA 0.586 4.926 4.340 0.001 0.000 0.262 157 L C -1.206 175.634 176.870 -0.050 0.000 0.974 157 L CA 0.032 54.847 54.840 -0.041 0.000 0.822 157 L CB 2.340 44.375 42.059 -0.040 0.000 1.339 157 L HN -0.068 nan 8.230 nan 0.000 0.409 158 T N 5.266 119.781 114.554 -0.065 0.000 2.786 158 T HA 0.505 4.855 4.350 0.001 0.000 0.283 158 T C -0.889 173.746 174.700 -0.109 0.000 0.992 158 T CA -0.216 61.838 62.100 -0.076 0.000 0.954 158 T CB 0.849 69.671 68.868 -0.076 0.000 0.934 158 T HN 0.543 nan 8.240 nan 0.000 0.440 159 L N 5.539 126.686 121.223 -0.127 0.000 2.298 159 L HA 0.546 4.887 4.340 0.001 0.000 0.284 159 L C -1.081 175.620 176.870 -0.282 0.000 1.013 159 L CA -0.908 53.775 54.840 -0.262 0.000 0.824 159 L CB 0.575 42.471 42.059 -0.272 0.000 1.221 159 L HN 0.497 nan 8.230 nan 0.000 0.418 160 I N 4.962 125.373 120.570 -0.264 0.000 2.339 160 I HA 0.349 4.520 4.170 0.001 0.000 0.290 160 I C -0.378 175.678 176.117 -0.103 0.000 0.994 160 I CA -0.210 61.025 61.300 -0.108 0.000 1.191 160 I CB 1.082 39.042 38.000 -0.066 0.000 1.343 160 I HN 0.329 nan 8.210 nan 0.000 0.458 161 F N 3.266 123.165 119.950 -0.085 0.000 2.492 161 F HA 0.322 4.849 4.527 0.001 0.000 0.327 161 F C 0.804 176.688 175.800 0.139 0.000 1.079 161 F CA -0.907 57.071 58.000 -0.037 0.000 0.967 161 F CB 1.125 40.037 39.000 -0.147 0.000 1.169 161 F HN 0.340 nan 8.300 nan 0.000 0.472 162 D N 3.872 124.480 120.400 0.348 0.000 2.468 162 D HA 0.327 4.967 4.640 0.001 0.000 0.218 162 D C -0.123 176.341 176.300 0.273 0.000 1.155 162 D CA 0.231 54.428 54.000 0.328 0.000 0.924 162 D CB -0.056 40.894 40.800 0.250 0.000 1.029 162 D HN 0.578 nan 8.370 nan 0.000 0.515 163 R N 1.083 121.720 120.500 0.230 0.000 3.415 163 R HA -0.165 4.175 4.340 0.001 0.000 0.423 163 R C -0.456 175.824 176.300 -0.033 0.000 0.781 163 R CA -0.112 56.026 56.100 0.065 0.000 1.292 163 R CB -0.638 29.595 30.300 -0.112 0.000 2.124 163 R HN 0.617 nan 8.270 nan 0.000 0.482 164 H N 1.769 120.704 119.070 -0.225 0.000 2.616 164 H HA 0.266 4.822 4.556 0.001 0.000 0.353 164 H C -1.913 173.156 175.328 -0.432 0.000 1.170 164 H CA -2.190 53.620 56.048 -0.397 0.000 1.212 164 H CB 2.138 31.633 29.762 -0.446 0.000 1.653 164 H HN 0.192 nan 8.280 nan 0.000 0.537 165 P HA -0.169 nan 4.420 nan 0.000 0.217 165 P C 1.666 178.978 177.300 0.019 0.000 1.151 165 P CA 1.950 64.905 63.100 -0.241 0.000 0.849 165 P CB -0.111 31.395 31.700 -0.323 0.000 0.787 166 I N -4.090 116.633 120.570 0.255 0.000 2.700 166 I HA -0.161 4.010 4.170 0.001 0.000 0.261 166 I C 1.930 178.123 176.117 0.126 0.000 1.219 166 I CA 1.416 62.809 61.300 0.155 0.000 1.463 166 I CB -1.059 37.000 38.000 0.099 0.000 1.092 166 I HN -0.171 nan 8.210 nan 0.000 0.452 167 A N 1.675 124.596 122.820 0.169 0.000 1.902 167 A HA 0.054 4.375 4.320 0.001 0.000 0.217 167 A C 2.502 180.281 177.584 0.325 0.000 1.181 167 A CA 1.874 54.105 52.037 0.324 0.000 0.623 167 A CB -0.710 18.509 19.000 0.364 0.000 0.818 167 A HN 0.591 nan 8.150 nan 0.000 0.443 168 A N -1.374 121.583 122.820 0.228 0.000 2.147 168 A HA 0.413 4.734 4.320 0.001 0.000 0.211 168 A C 1.792 179.320 177.584 -0.092 0.000 1.160 168 A CA 0.577 52.685 52.037 0.118 0.000 0.781 168 A CB -0.182 18.952 19.000 0.223 0.000 0.842 168 A HN 0.399 nan 8.150 nan 0.000 0.475 169 L N -1.311 119.892 121.223 -0.032 0.000 2.585 169 L HA 0.240 4.580 4.340 0.001 0.000 0.226 169 L C 1.658 178.541 176.870 0.021 0.000 1.113 169 L CA 0.202 54.998 54.840 -0.072 0.000 0.876 169 L CB 0.619 42.712 42.059 0.056 0.000 1.072 169 L HN 0.458 nan 8.230 nan 0.000 0.468 170 L N -3.087 118.147 121.223 0.018 0.000 2.463 170 L HA 0.135 4.476 4.340 0.001 0.000 0.208 170 L C 1.883 178.734 176.870 -0.032 0.000 1.082 170 L CA 0.993 55.845 54.840 0.021 0.000 0.997 170 L CB -0.213 41.838 42.059 -0.014 0.000 1.953 170 L HN -0.052 nan 8.230 nan 0.000 0.499 171 C N -0.164 119.081 119.300 -0.092 0.000 2.489 171 C HA -0.045 4.415 4.460 0.001 0.000 0.279 171 C C 2.495 177.350 174.990 -0.225 0.000 1.266 171 C CA 0.942 59.786 59.018 -0.290 0.000 1.707 171 C CB -1.011 26.364 27.740 -0.608 0.000 2.059 171 C HN 0.618 nan 8.230 nan 0.000 0.481 172 Y N 1.348 121.636 120.300 -0.021 0.000 2.200 172 Y HA -0.069 4.481 4.550 0.001 0.000 0.290 172 Y C 0.002 175.892 175.900 -0.018 0.000 1.137 172 Y CA 1.779 59.879 58.100 0.000 0.000 1.163 172 Y CB -1.980 36.478 38.460 -0.004 0.000 0.988 172 Y HN 0.304 nan 8.280 nan 0.000 0.518 173 P HA -0.212 nan 4.420 nan 0.000 0.215 173 P C 1.394 178.766 177.300 0.120 0.000 1.153 173 P CA 2.390 65.560 63.100 0.116 0.000 0.853 173 P CB -0.118 31.677 31.700 0.158 0.000 0.788 174 A N -0.214 122.643 122.820 0.062 0.000 1.930 174 A HA -0.081 4.240 4.320 0.001 0.000 0.217 174 A C 2.295 179.898 177.584 0.033 0.000 1.175 174 A CA 1.970 54.035 52.037 0.046 0.000 0.627 174 A CB -1.568 17.406 19.000 -0.043 0.000 0.815 174 A HN 0.188 nan 8.150 nan 0.000 0.443 175 A N -0.424 122.365 122.820 -0.052 0.000 1.930 175 A HA -0.118 4.203 4.320 0.001 0.000 0.217 175 A C 2.189 179.758 177.584 -0.024 0.000 1.175 175 A CA 1.281 53.276 52.037 -0.070 0.000 0.627 175 A CB -0.400 18.509 19.000 -0.153 0.000 0.815 175 A HN 0.382 nan 8.150 nan 0.000 0.443 176 R N -1.535 118.977 120.500 0.020 0.000 2.115 176 R HA -0.135 4.206 4.340 0.001 0.000 0.230 176 R C 1.991 178.307 176.300 0.026 0.000 1.111 176 R CA 1.561 57.672 56.100 0.019 0.000 0.976 176 R CB -1.041 29.284 30.300 0.042 0.000 0.870 176 R HN 0.772 nan 8.270 nan 0.000 0.445 177 Y N 1.554 121.838 120.300 -0.028 0.000 2.181 177 Y HA -0.136 4.414 4.550 0.001 0.000 0.288 177 Y C 2.041 177.900 175.900 -0.069 0.000 1.146 177 Y CA 1.358 59.433 58.100 -0.042 0.000 1.164 177 Y CB -0.477 37.950 38.460 -0.056 0.000 0.982 177 Y HN -0.085 nan 8.280 nan 0.000 0.515 178 L N -0.101 120.969 121.223 -0.256 0.000 2.265 178 L HA -0.201 4.140 4.340 0.001 0.000 0.215 178 L C 1.751 178.466 176.870 -0.259 0.000 1.117 178 L CA 0.812 55.453 54.840 -0.331 0.000 0.782 178 L CB -0.376 41.590 42.059 -0.156 0.000 0.914 178 L HN 0.356 nan 8.230 nan 0.000 0.441 179 M N -0.779 118.714 119.600 -0.179 0.000 2.494 179 M HA 0.194 4.675 4.480 0.001 0.000 0.232 179 M C 1.451 177.670 176.300 -0.134 0.000 1.137 179 M CA 0.627 55.850 55.300 -0.128 0.000 1.012 179 M CB -0.394 32.161 32.600 -0.075 0.000 1.567 179 M HN 0.345 nan 8.290 nan 0.000 0.486 180 G N 1.274 109.957 108.800 -0.195 0.000 2.155 180 G HA2 -0.268 3.693 3.960 0.001 0.000 0.257 180 G HA3 -0.268 3.693 3.960 0.001 0.000 0.257 180 G C 0.653 175.509 174.900 -0.074 0.000 0.983 180 G CA 0.756 45.764 45.100 -0.152 0.000 0.676 180 G HN 0.587 nan 8.290 nan 0.000 0.528 181 S N -1.656 114.016 115.700 -0.045 0.000 2.650 181 S HA 0.696 5.167 4.470 0.001 0.000 0.240 181 S C 0.222 174.845 174.600 0.039 0.000 1.007 181 S CA 0.552 58.748 58.200 -0.007 0.000 0.984 181 S CB 0.464 63.652 63.200 -0.020 0.000 0.910 181 S HN 0.924 nan 8.310 nan 0.000 0.509 182 M N 2.542 122.189 119.600 0.078 0.000 2.371 182 M HA 0.395 4.876 4.480 0.001 0.000 0.287 182 M C -0.906 175.512 176.300 0.197 0.000 1.149 182 M CA -0.245 55.139 55.300 0.139 0.000 0.929 182 M CB 2.171 34.877 32.600 0.177 0.000 1.683 182 M HN 0.268 nan 8.290 nan 0.000 0.470 183 T N 1.259 115.897 114.554 0.139 0.000 2.913 183 T HA 0.426 4.777 4.350 0.001 0.000 0.297 183 T C -2.047 172.702 174.700 0.082 0.000 1.029 183 T CA -1.236 60.941 62.100 0.127 0.000 1.104 183 T CB 0.590 69.491 68.868 0.056 0.000 0.964 183 T HN 0.574 nan 8.240 nan 0.000 0.532 184 P HA -0.082 nan 4.420 nan 0.000 0.221 184 P C 1.201 178.410 177.300 -0.151 0.000 1.150 184 P CA 1.006 63.951 63.100 -0.258 0.000 0.800 184 P CB 0.154 31.565 31.700 -0.481 0.000 0.787 185 Q N 0.287 119.995 119.800 -0.152 0.000 2.124 185 Q HA -0.049 4.291 4.340 0.001 0.000 0.202 185 Q C 2.450 178.438 176.000 -0.020 0.000 0.977 185 Q CA 2.007 57.756 55.803 -0.091 0.000 0.850 185 Q CB -1.156 27.589 28.738 0.012 0.000 0.901 185 Q HN 0.219 nan 8.270 nan 0.000 0.429 186 A N -0.037 122.761 122.820 -0.037 0.000 1.930 186 A HA -0.111 4.210 4.320 0.001 0.000 0.217 186 A C 2.272 179.817 177.584 -0.064 0.000 1.175 186 A CA 1.222 53.189 52.037 -0.117 0.000 0.627 186 A CB -0.619 18.336 19.000 -0.075 0.000 0.815 186 A HN 0.224 nan 8.150 nan 0.000 0.443 187 V N 0.164 120.137 119.914 0.097 0.000 2.407 187 V HA -0.233 3.888 4.120 0.001 0.000 0.248 187 V C 2.452 178.622 176.094 0.128 0.000 1.055 187 V CA 1.835 64.272 62.300 0.229 0.000 1.049 187 V CB -0.698 31.257 31.823 0.219 0.000 0.662 187 V HN 0.568 nan 8.190 nan 0.000 0.455 188 L N -0.156 121.069 121.223 0.004 0.000 2.291 188 L HA -0.030 4.311 4.340 0.001 0.000 0.214 188 L C 2.641 179.508 176.870 -0.006 0.000 1.120 188 L CA 1.019 55.814 54.840 -0.075 0.000 0.799 188 L CB -0.681 41.316 42.059 -0.103 0.000 0.925 188 L HN 0.354 nan 8.230 nan 0.000 0.446 189 A N 0.122 122.921 122.820 -0.035 0.000 1.898 189 A HA -0.172 4.148 4.320 0.001 0.000 0.216 189 A C 1.940 179.497 177.584 -0.045 0.000 1.181 189 A CA 1.330 53.314 52.037 -0.089 0.000 0.620 189 A CB -0.587 18.281 19.000 -0.219 0.000 0.819 189 A HN 0.275 nan 8.150 nan 0.000 0.442 190 F N -0.351 119.616 119.950 0.029 0.000 2.186 190 F HA -0.081 4.447 4.527 0.001 0.000 0.299 190 F C 2.430 178.240 175.800 0.017 0.000 1.090 190 F CA 0.953 58.973 58.000 0.033 0.000 1.307 190 F CB -0.781 38.247 39.000 0.048 0.000 1.019 190 F HN 0.017 nan 8.300 nan 0.000 0.489 191 V N 0.015 120.033 119.914 0.173 0.000 2.343 191 V HA -0.307 3.814 4.120 0.001 0.000 0.247 191 V C 2.582 178.704 176.094 0.047 0.000 1.051 191 V CA 1.812 64.149 62.300 0.061 0.000 1.036 191 V CB -1.254 30.535 31.823 -0.057 0.000 0.654 191 V HN 0.349 nan 8.190 nan 0.000 0.451 192 A N -0.703 122.142 122.820 0.042 0.000 2.070 192 A HA -0.092 4.229 4.320 0.001 0.000 0.220 192 A C 2.006 179.622 177.584 0.053 0.000 1.159 192 A CA 1.409 53.470 52.037 0.040 0.000 0.656 192 A CB -0.426 18.595 19.000 0.035 0.000 0.800 192 A HN 0.558 nan 8.150 nan 0.000 0.453 193 L N -0.308 120.964 121.223 0.081 0.000 2.592 193 L HA 0.241 4.581 4.340 0.001 0.000 0.227 193 L C 0.042 176.963 176.870 0.086 0.000 1.127 193 L CA -0.390 54.504 54.840 0.089 0.000 0.884 193 L CB -0.165 41.970 42.059 0.127 0.000 1.065 193 L HN 0.255 nan 8.230 nan 0.000 0.457 194 I N 2.044 122.660 120.570 0.077 0.000 2.683 194 I HA 0.011 4.182 4.170 0.001 0.000 0.286 194 I C -1.742 174.404 176.117 0.048 0.000 1.175 194 I CA -1.556 59.782 61.300 0.064 0.000 1.429 194 I CB 0.281 38.314 38.000 0.055 0.000 1.371 194 I HN -0.138 nan 8.210 nan 0.000 0.569 195 P HA 0.142 nan 4.420 nan 0.000 0.269 195 P C -2.460 174.861 177.300 0.034 0.000 1.209 195 P CA -1.182 61.937 63.100 0.031 0.000 0.776 195 P CB -0.272 31.435 31.700 0.013 0.000 0.876 196 P HA 0.006 nan 4.420 nan 0.000 0.264 196 P C -0.318 177.004 177.300 0.037 0.000 1.183 196 P CA 0.633 63.752 63.100 0.033 0.000 0.763 196 P CB -0.065 31.654 31.700 0.032 0.000 0.807 197 T N 4.990 119.562 114.554 0.030 0.000 2.752 197 T HA 0.187 4.537 4.350 0.001 0.000 0.295 197 T C 0.390 175.115 174.700 0.041 0.000 0.923 197 T CA -0.238 61.878 62.100 0.026 0.000 1.112 197 T CB -0.149 68.713 68.868 -0.011 0.000 0.884 197 T HN 0.067 nan 8.240 nan 0.000 0.525 198 L N 5.025 126.287 121.223 0.064 0.000 2.454 198 L HA 0.490 4.830 4.340 0.001 0.000 0.256 198 L C -1.882 175.049 176.870 0.102 0.000 1.136 198 L CA -2.921 51.969 54.840 0.084 0.000 0.804 198 L CB -0.628 41.492 42.059 0.102 0.000 1.181 198 L HN 0.335 nan 8.230 nan 0.000 0.469 199 P HA 0.180 nan 4.420 nan 0.000 0.268 199 P C 0.470 177.876 177.300 0.178 0.000 1.208 199 P CA 0.409 63.596 63.100 0.144 0.000 0.777 199 P CB 0.409 32.185 31.700 0.128 0.000 0.875 200 G N 0.876 109.817 108.800 0.235 0.000 2.198 200 G HA2 -0.220 3.741 3.960 0.001 0.000 0.260 200 G HA3 -0.220 3.741 3.960 0.001 0.000 0.260 200 G C 0.063 175.142 174.900 0.298 0.000 1.025 200 G CA 0.081 45.328 45.100 0.245 0.000 0.769 200 G HN 0.584 nan 8.290 nan 0.000 0.507 201 T N 1.879 116.610 114.554 0.295 0.000 2.997 201 T HA 0.326 4.677 4.350 0.001 0.000 0.311 201 T C 0.303 175.188 174.700 0.308 0.000 1.079 201 T CA -0.383 61.876 62.100 0.265 0.000 0.982 201 T CB 0.165 69.073 68.868 0.066 0.000 1.032 201 T HN 0.361 nan 8.240 nan 0.000 0.581 202 N N 3.987 122.936 118.700 0.415 0.000 2.414 202 N HA 0.374 5.114 4.740 0.001 0.000 0.256 202 N C -0.582 175.188 175.510 0.433 0.000 1.029 202 N CA -0.263 53.064 53.050 0.462 0.000 0.948 202 N CB 1.605 40.269 38.487 0.295 0.000 1.102 202 N HN 0.500 nan 8.380 nan 0.000 0.496 203 I N 1.913 122.716 120.570 0.387 0.000 2.389 203 I HA 0.233 4.403 4.170 0.001 0.000 0.288 203 I C -0.212 176.095 176.117 0.317 0.000 0.999 203 I CA -0.964 60.507 61.300 0.286 0.000 1.129 203 I CB 1.947 39.993 38.000 0.076 0.000 1.288 203 I HN 0.016 nan 8.210 nan 0.000 0.444 204 V N 7.392 127.473 119.914 0.278 0.000 2.364 204 V HA 0.403 4.523 4.120 0.001 0.000 0.272 204 V C 0.203 176.414 176.094 0.194 0.000 1.036 204 V CA -0.368 62.077 62.300 0.242 0.000 0.880 204 V CB 0.963 32.892 31.823 0.176 0.000 0.991 204 V HN 0.481 nan 8.190 nan 0.000 0.460 205 L N 3.828 125.156 121.223 0.174 0.000 2.322 205 L HA 0.856 5.196 4.340 0.001 0.000 0.269 205 L C 0.777 177.747 176.870 0.167 0.000 1.012 205 L CA -0.524 54.395 54.840 0.132 0.000 0.815 205 L CB 1.777 43.914 42.059 0.130 0.000 1.295 205 L HN 0.703 nan 8.230 nan 0.000 0.438 206 G N -0.033 108.865 108.800 0.163 0.000 2.471 206 G HA2 0.731 4.691 3.960 0.001 0.000 0.332 206 G HA3 0.731 4.691 3.960 0.001 0.000 0.332 206 G C -1.417 173.580 174.900 0.162 0.000 1.176 206 G CA -0.484 44.800 45.100 0.306 0.000 0.949 206 G HN 0.734 nan 8.290 nan 0.000 0.488 207 A N -0.137 122.796 122.820 0.188 0.000 2.356 207 A HA 0.780 5.101 4.320 0.001 0.000 0.310 207 A C -1.382 176.259 177.584 0.095 0.000 1.075 207 A CA -0.512 51.584 52.037 0.098 0.000 0.746 207 A CB 1.742 20.782 19.000 0.067 0.000 1.221 207 A HN 1.425 nan 8.150 nan 0.000 0.443 208 L N 3.235 124.485 121.223 0.045 0.000 2.666 208 L HA 0.602 4.942 4.340 0.001 0.000 0.259 208 L C -2.813 174.082 176.870 0.042 0.000 0.919 208 L CA -0.918 53.935 54.840 0.023 0.000 0.927 208 L CB 1.956 43.964 42.059 -0.084 0.000 1.423 208 L HN 0.495 nan 8.230 nan 0.000 0.426 209 P HA 0.160 nan 4.420 nan 0.000 0.267 209 P C 0.327 177.678 177.300 0.084 0.000 1.200 209 P CA -0.034 63.099 63.100 0.056 0.000 0.772 209 P CB 0.686 32.412 31.700 0.042 0.000 0.855 210 E N 1.185 121.432 120.200 0.077 0.000 2.058 210 E HA -0.271 4.079 4.350 0.001 0.000 0.194 210 E C 0.800 177.441 176.600 0.068 0.000 0.997 210 E CA 1.602 58.049 56.400 0.078 0.000 0.801 210 E CB -0.034 29.684 29.700 0.030 0.000 0.746 210 E HN 0.399 nan 8.360 nan 0.000 0.450 211 D N -0.125 120.304 120.400 0.048 0.000 2.097 211 D HA -0.141 4.499 4.640 0.001 0.000 0.195 211 D C 2.019 178.352 176.300 0.056 0.000 0.989 211 D CA 0.656 54.679 54.000 0.039 0.000 0.827 211 D CB -0.200 40.617 40.800 0.027 0.000 0.966 211 D HN 0.025 nan 8.370 nan 0.000 0.456 212 R N 0.025 120.564 120.500 0.064 0.000 2.105 212 R HA -0.113 4.227 4.340 0.001 0.000 0.239 212 R C 2.140 178.504 176.300 0.107 0.000 1.135 212 R CA 1.070 57.210 56.100 0.066 0.000 0.967 212 R CB -0.943 29.388 30.300 0.052 0.000 0.861 212 R HN 0.535 nan 8.270 nan 0.000 0.442 213 H N -0.340 118.727 119.070 -0.005 0.000 2.387 213 H HA -0.004 4.553 4.556 0.001 0.000 0.299 213 H C 2.138 177.452 175.328 -0.022 0.000 1.090 213 H CA 1.363 57.396 56.048 -0.025 0.000 1.332 213 H CB 0.095 29.832 29.762 -0.041 0.000 1.386 213 H HN 0.089 nan 8.280 nan 0.000 0.516 214 I N 0.776 121.400 120.570 0.090 0.000 2.179 214 I HA -0.283 3.888 4.170 0.001 0.000 0.242 214 I C 1.992 178.135 176.117 0.043 0.000 1.088 214 I CA 1.228 62.535 61.300 0.012 0.000 1.357 214 I CB -0.236 37.761 38.000 -0.006 0.000 1.051 214 I HN 0.361 nan 8.210 nan 0.000 0.409 215 D N 0.820 121.253 120.400 0.054 0.000 2.104 215 D HA -0.177 4.464 4.640 0.001 0.000 0.194 215 D C 2.343 178.675 176.300 0.054 0.000 0.994 215 D CA 1.329 55.357 54.000 0.046 0.000 0.830 215 D CB -0.284 40.541 40.800 0.041 0.000 0.959 215 D HN 0.311 nan 8.370 nan 0.000 0.452 216 R N -0.020 120.524 120.500 0.075 0.000 2.115 216 R HA -0.080 4.261 4.340 0.001 0.000 0.230 216 R C 2.355 178.708 176.300 0.088 0.000 1.111 216 R CA 0.301 56.445 56.100 0.072 0.000 0.976 216 R CB -0.419 29.915 30.300 0.055 0.000 0.870 216 R HN 0.152 nan 8.270 nan 0.000 0.445 217 L N 0.916 122.210 121.223 0.117 0.000 2.046 217 L HA -0.112 4.229 4.340 0.001 0.000 0.208 217 L C 2.249 179.157 176.870 0.064 0.000 1.077 217 L CA 1.906 56.807 54.840 0.102 0.000 0.747 217 L CB -0.526 41.564 42.059 0.051 0.000 0.896 217 L HN 0.096 nan 8.230 nan 0.000 0.432 218 A N -1.093 121.753 122.820 0.044 0.000 1.972 218 A HA -0.189 4.132 4.320 0.001 0.000 0.219 218 A C 2.205 179.804 177.584 0.026 0.000 1.169 218 A CA 1.768 53.821 52.037 0.027 0.000 0.635 218 A CB -0.424 18.589 19.000 0.022 0.000 0.810 218 A HN 0.391 nan 8.150 nan 0.000 0.446 219 K N -0.541 119.880 120.400 0.034 0.000 2.186 219 K HA 0.110 4.431 4.320 0.001 0.000 0.202 219 K C 1.427 178.049 176.600 0.037 0.000 1.052 219 K CA 0.573 56.879 56.287 0.032 0.000 0.965 219 K CB 0.087 32.608 32.500 0.034 0.000 0.746 219 K HN 0.197 nan 8.250 nan 0.000 0.457 220 R N 1.345 121.876 120.500 0.051 0.000 2.449 220 R HA 0.123 4.463 4.340 0.001 0.000 0.262 220 R C -0.314 176.019 176.300 0.056 0.000 1.006 220 R CA 0.005 56.143 56.100 0.062 0.000 1.104 220 R CB -0.072 30.279 30.300 0.085 0.000 1.206 220 R HN 0.202 nan 8.270 nan 0.000 0.538 221 Q N 1.823 121.638 119.800 0.025 0.000 2.239 221 Q HA -0.002 4.339 4.340 0.001 0.000 0.286 221 Q C 0.482 176.469 176.000 -0.021 0.000 1.102 221 Q CA 0.632 56.424 55.803 -0.018 0.000 0.936 221 Q CB 0.593 29.308 28.738 -0.040 0.000 1.127 221 Q HN -0.101 nan 8.270 nan 0.000 0.380 222 R N 2.979 123.455 120.500 -0.041 0.000 2.580 222 R HA 0.387 4.727 4.340 0.001 0.000 0.267 222 R C -2.089 174.191 176.300 -0.033 0.000 1.125 222 R CA -2.312 53.786 56.100 -0.003 0.000 1.188 222 R CB -0.996 29.322 30.300 0.031 0.000 1.155 222 R HN 0.333 nan 8.270 nan 0.000 0.586 223 P HA 0.112 nan 4.420 nan 0.000 0.265 223 P C 0.486 177.776 177.300 -0.016 0.000 1.222 223 P CA 0.686 63.785 63.100 -0.002 0.000 0.767 223 P CB 0.274 31.989 31.700 0.024 0.000 0.801 224 G N 2.109 110.882 108.800 -0.045 0.000 2.213 224 G HA2 -0.239 3.721 3.960 0.001 0.000 0.236 224 G HA3 -0.239 3.721 3.960 0.001 0.000 0.236 224 G C 0.207 175.032 174.900 -0.125 0.000 0.991 224 G CA -0.213 44.863 45.100 -0.040 0.000 0.629 224 G HN 0.599 nan 8.290 nan 0.000 0.517 225 E N 0.779 120.816 120.200 -0.271 0.000 2.383 225 E HA 0.519 4.869 4.350 0.001 0.000 0.264 225 E C 0.345 176.638 176.600 -0.512 0.000 1.050 225 E CA -0.508 55.447 56.400 -0.741 0.000 0.896 225 E CB 0.364 29.668 29.700 -0.659 0.000 0.982 225 E HN 0.426 nan 8.360 nan 0.000 0.424 226 R N 2.899 123.035 120.500 -0.607 0.000 2.445 226 R HA 0.276 4.616 4.340 0.001 0.000 0.308 226 R C -0.826 175.411 176.300 -0.106 0.000 0.961 226 R CA -1.101 54.904 56.100 -0.158 0.000 0.862 226 R CB 1.088 31.426 30.300 0.063 0.000 1.144 226 R HN 0.404 nan 8.270 nan 0.000 0.447 227 L N 3.241 124.444 121.223 -0.033 0.000 2.530 227 L HA 0.085 4.426 4.340 0.001 0.000 0.273 227 L C -0.610 176.305 176.870 0.074 0.000 1.141 227 L CA 0.716 55.564 54.840 0.014 0.000 0.905 227 L CB 0.019 42.083 42.059 0.009 0.000 1.202 227 L HN 0.507 nan 8.230 nan 0.000 0.473 228 D N 4.485 124.960 120.400 0.125 0.000 2.469 228 D HA 0.145 4.785 4.640 0.001 0.000 0.251 228 D C 0.525 176.877 176.300 0.086 0.000 1.173 228 D CA -0.482 53.598 54.000 0.134 0.000 0.882 228 D CB 1.260 42.195 40.800 0.225 0.000 1.129 228 D HN 0.377 nan 8.370 nan 0.000 0.549 229 L N 3.328 124.572 121.223 0.034 0.000 2.313 229 L HA 0.156 4.497 4.340 0.001 0.000 0.214 229 L C 2.324 179.185 176.870 -0.014 0.000 1.119 229 L CA 1.159 55.995 54.840 -0.007 0.000 0.809 229 L CB -0.897 41.153 42.059 -0.015 0.000 0.933 229 L HN 0.581 nan 8.230 nan 0.000 0.449 230 A N -1.065 121.756 122.820 0.002 0.000 1.897 230 A HA -0.213 4.108 4.320 0.001 0.000 0.215 230 A C 2.269 179.850 177.584 -0.006 0.000 1.181 230 A CA 1.751 53.780 52.037 -0.013 0.000 0.620 230 A CB -0.426 18.564 19.000 -0.017 0.000 0.821 230 A HN 0.364 nan 8.150 nan 0.000 0.443 231 M N -0.726 118.898 119.600 0.039 0.000 2.254 231 M HA 0.013 4.494 4.480 0.001 0.000 0.265 231 M C 1.760 178.089 176.300 0.048 0.000 1.066 231 M CA 1.404 56.746 55.300 0.069 0.000 1.123 231 M CB -0.496 32.193 32.600 0.149 0.000 1.388 231 M HN 0.298 nan 8.290 nan 0.000 0.425 232 L N 0.611 121.834 121.223 -0.001 0.000 2.017 232 L HA -0.013 4.328 4.340 0.001 0.000 0.208 232 L C 2.340 179.127 176.870 -0.139 0.000 1.073 232 L CA 2.294 57.041 54.840 -0.155 0.000 0.745 232 L CB -1.352 40.563 42.059 -0.239 0.000 0.894 232 L HN 0.354 nan 8.230 nan 0.000 0.432 233 A N -0.417 122.351 122.820 -0.087 0.000 1.883 233 A HA -0.140 4.181 4.320 0.001 0.000 0.217 233 A C 2.473 180.024 177.584 -0.055 0.000 1.186 233 A CA 2.092 54.089 52.037 -0.066 0.000 0.624 233 A CB -1.305 17.664 19.000 -0.052 0.000 0.822 233 A HN 0.599 nan 8.150 nan 0.000 0.444 234 A N -0.507 122.282 122.820 -0.053 0.000 1.883 234 A HA -0.128 4.193 4.320 0.001 0.000 0.217 234 A C 2.120 179.665 177.584 -0.064 0.000 1.186 234 A CA 1.862 53.863 52.037 -0.060 0.000 0.624 234 A CB -0.593 18.370 19.000 -0.061 0.000 0.822 234 A HN 0.608 nan 8.150 nan 0.000 0.444 235 I N -0.574 119.961 120.570 -0.058 0.000 2.439 235 I HA -0.124 4.046 4.170 0.001 0.000 0.251 235 I C 2.376 178.532 176.117 0.065 0.000 1.139 235 I CA 1.162 62.429 61.300 -0.055 0.000 1.438 235 I CB -0.301 37.654 38.000 -0.076 0.000 1.085 235 I HN 0.235 nan 8.210 nan 0.000 0.427 236 R N -0.296 120.217 120.500 0.022 0.000 2.075 236 R HA -0.133 4.207 4.340 0.001 0.000 0.232 236 R C 2.476 178.810 176.300 0.058 0.000 1.126 236 R CA 1.417 57.559 56.100 0.070 0.000 0.963 236 R CB -0.395 29.925 30.300 0.034 0.000 0.858 236 R HN 0.315 nan 8.270 nan 0.000 0.435 237 R N 0.618 121.121 120.500 0.004 0.000 2.073 237 R HA -0.111 4.229 4.340 0.001 0.000 0.234 237 R C 2.014 178.293 176.300 -0.036 0.000 1.134 237 R CA 1.435 57.525 56.100 -0.017 0.000 0.952 237 R CB -0.194 30.081 30.300 -0.042 0.000 0.850 237 R HN 0.049 nan 8.270 nan 0.000 0.433 238 V N 0.328 120.198 119.914 -0.072 0.000 2.295 238 V HA -0.261 3.860 4.120 0.001 0.000 0.246 238 V C 1.935 177.925 176.094 -0.173 0.000 1.049 238 V CA 1.794 63.996 62.300 -0.163 0.000 1.024 238 V CB -0.645 31.025 31.823 -0.254 0.000 0.648 238 V HN 0.359 nan 8.190 nan 0.000 0.447 239 Y N 1.150 121.413 120.300 -0.062 0.000 2.293 239 Y HA -0.063 4.487 4.550 0.001 0.000 0.291 239 Y C 2.462 178.352 175.900 -0.016 0.000 1.137 239 Y CA 1.414 59.495 58.100 -0.031 0.000 1.202 239 Y CB -0.898 37.555 38.460 -0.011 0.000 0.990 239 Y HN 0.274 nan 8.280 nan 0.000 0.537 240 G N -0.319 108.547 108.800 0.111 0.000 2.402 240 G HA2 -0.191 3.770 3.960 0.001 0.000 0.216 240 G HA3 -0.191 3.770 3.960 0.001 0.000 0.216 240 G C 1.643 176.558 174.900 0.025 0.000 1.162 240 G CA 0.828 45.968 45.100 0.066 0.000 0.777 240 G HN 0.339 nan 8.290 nan 0.000 0.539 241 L N -0.200 121.014 121.223 -0.014 0.000 2.046 241 L HA -0.047 4.293 4.340 0.001 0.000 0.208 241 L C 2.693 179.529 176.870 -0.056 0.000 1.077 241 L CA 0.626 55.438 54.840 -0.047 0.000 0.747 241 L CB -0.484 41.523 42.059 -0.086 0.000 0.896 241 L HN 0.248 nan 8.230 nan 0.000 0.432 242 L N 0.372 121.552 121.223 -0.072 0.000 2.012 242 L HA -0.190 4.151 4.340 0.001 0.000 0.210 242 L C 2.655 179.518 176.870 -0.011 0.000 1.073 242 L CA 2.128 56.924 54.840 -0.074 0.000 0.748 242 L CB -0.718 41.276 42.059 -0.109 0.000 0.891 242 L HN 0.144 nan 8.230 nan 0.000 0.431 243 A N -0.336 122.503 122.820 0.032 0.000 1.902 243 A HA -0.227 4.093 4.320 0.001 0.000 0.217 243 A C 2.067 179.675 177.584 0.040 0.000 1.181 243 A CA 1.934 53.995 52.037 0.040 0.000 0.623 243 A CB -0.875 18.159 19.000 0.058 0.000 0.818 243 A HN 0.640 nan 8.150 nan 0.000 0.443 244 N N -0.139 118.586 118.700 0.042 0.000 2.166 244 N HA -0.099 4.642 4.740 0.001 0.000 0.186 244 N C 1.712 177.285 175.510 0.105 0.000 1.019 244 N CA 1.885 54.976 53.050 0.067 0.000 0.856 244 N CB -0.956 37.563 38.487 0.053 0.000 0.993 244 N HN 0.509 nan 8.380 nan 0.000 0.426 245 T N 1.020 115.610 114.554 0.059 0.000 2.708 245 T HA -0.055 4.295 4.350 0.001 0.000 0.266 245 T C 2.180 176.983 174.700 0.172 0.000 1.037 245 T CA 0.931 63.092 62.100 0.102 0.000 1.146 245 T CB -0.420 68.413 68.868 -0.059 0.000 0.865 245 T HN -0.026 nan 8.240 nan 0.000 0.435 246 V N 1.518 121.480 119.914 0.079 0.000 2.332 246 V HA -0.220 3.901 4.120 0.001 0.000 0.248 246 V C 2.653 178.798 176.094 0.086 0.000 1.055 246 V CA 1.700 64.036 62.300 0.060 0.000 1.038 246 V CB -0.595 31.226 31.823 -0.002 0.000 0.651 246 V HN 0.396 nan 8.190 nan 0.000 0.450 247 R N -1.284 119.273 120.500 0.094 0.000 2.073 247 R HA -0.192 4.148 4.340 0.001 0.000 0.234 247 R C 2.341 178.728 176.300 0.146 0.000 1.134 247 R CA 2.060 58.216 56.100 0.094 0.000 0.952 247 R CB -0.636 29.715 30.300 0.084 0.000 0.850 247 R HN 0.621 nan 8.270 nan 0.000 0.433 248 Y N 1.860 122.207 120.300 0.079 0.000 2.069 248 Y HA -0.293 4.258 4.550 0.001 0.000 0.278 248 Y C 1.966 177.932 175.900 0.110 0.000 1.175 248 Y CA 1.813 59.977 58.100 0.107 0.000 1.134 248 Y CB -0.405 38.153 38.460 0.163 0.000 0.965 248 Y HN -0.035 nan 8.280 nan 0.000 0.498 249 L N -0.128 121.205 121.223 0.183 0.000 2.056 249 L HA -0.247 4.094 4.340 0.001 0.000 0.207 249 L C 2.562 179.430 176.870 -0.003 0.000 1.078 249 L CA 1.615 56.500 54.840 0.074 0.000 0.749 249 L CB -0.689 41.493 42.059 0.206 0.000 0.901 249 L HN 0.307 nan 8.230 nan 0.000 0.433 250 Q N -0.957 118.856 119.800 0.021 0.000 2.170 250 Q HA -0.162 4.179 4.340 0.001 0.000 0.203 250 Q C 1.925 177.915 176.000 -0.017 0.000 0.976 250 Q CA 1.209 57.015 55.803 0.005 0.000 0.858 250 Q CB -0.116 28.630 28.738 0.014 0.000 0.907 250 Q HN 0.541 nan 8.270 nan 0.000 0.433 251 C N 0.187 119.465 119.300 -0.037 0.000 2.559 251 C HA 0.280 4.741 4.460 0.001 0.000 0.300 251 C C 1.355 176.284 174.990 -0.102 0.000 1.288 251 C CA 0.327 59.314 59.018 -0.052 0.000 1.699 251 C CB -1.030 26.692 27.740 -0.030 0.000 1.819 251 C HN 0.771 nan 8.230 nan 0.000 0.600 252 G N 0.692 109.415 108.800 -0.129 0.000 2.136 252 G HA2 -0.115 3.845 3.960 0.001 0.000 0.242 252 G HA3 -0.115 3.845 3.960 0.001 0.000 0.242 252 G C 0.345 175.085 174.900 -0.266 0.000 0.989 252 G CA -0.022 44.987 45.100 -0.152 0.000 0.682 252 G HN 0.808 nan 8.290 nan 0.000 0.522 253 G N -0.140 108.341 108.800 -0.532 0.000 2.380 253 G HA2 0.492 4.453 3.960 0.001 0.000 0.242 253 G HA3 0.492 4.453 3.960 0.001 0.000 0.242 253 G C 0.327 174.946 174.900 -0.468 0.000 1.298 253 G CA 0.970 45.492 45.100 -0.964 0.000 0.878 253 G HN 1.333 nan 8.290 nan 0.000 0.542 254 S N 3.440 119.016 115.700 -0.207 0.000 2.594 254 S HA 0.249 4.720 4.470 0.001 0.000 0.322 254 S C 1.190 175.782 174.600 -0.014 0.000 1.085 254 S CA -0.899 57.242 58.200 -0.097 0.000 1.116 254 S CB 0.076 63.188 63.200 -0.146 0.000 0.979 254 S HN 0.746 nan 8.310 nan 0.000 0.465 255 W N 6.125 127.349 121.300 -0.127 0.000 2.325 255 W HA -0.192 4.468 4.660 0.001 0.000 0.299 255 W C 1.047 177.508 176.519 -0.096 0.000 1.215 255 W CA 0.869 58.024 57.345 -0.318 0.000 1.244 255 W CB -0.682 28.074 29.460 -1.174 0.000 1.140 255 W HN 0.659 nan 8.180 nan 0.000 0.523 256 R N 0.827 120.669 120.500 -1.097 0.000 2.120 256 R HA -0.155 4.186 4.340 0.001 0.000 0.234 256 R C 2.368 178.461 176.300 -0.345 0.000 1.123 256 R CA 1.955 57.443 56.100 -1.020 0.000 0.975 256 R CB -0.494 29.136 30.300 -1.117 0.000 0.866 256 R HN 0.344 nan 8.270 nan 0.000 0.446 257 E N 0.431 120.493 120.200 -0.230 0.000 2.158 257 E HA -0.143 4.208 4.350 0.001 0.000 0.191 257 E C 0.622 177.223 176.600 0.002 0.000 0.982 257 E CA 0.995 57.340 56.400 -0.092 0.000 0.823 257 E CB 0.274 29.919 29.700 -0.092 0.000 0.766 257 E HN 0.204 nan 8.360 nan 0.000 0.468 258 D N -0.323 120.114 120.400 0.061 0.000 2.350 258 D HA -0.072 4.569 4.640 0.001 0.000 0.213 258 D C 1.122 177.503 176.300 0.136 0.000 1.031 258 D CA -0.084 53.968 54.000 0.087 0.000 0.861 258 D CB -0.344 40.530 40.800 0.123 0.000 0.926 258 D HN 0.364 nan 8.370 nan 0.000 0.520 259 W N 2.048 123.358 121.300 0.018 0.000 2.321 259 W HA -0.194 4.466 4.660 0.001 0.000 0.306 259 W C 1.803 178.354 176.519 0.054 0.000 1.217 259 W CA 1.835 59.232 57.345 0.087 0.000 1.257 259 W CB -0.291 29.259 29.460 0.149 0.000 1.145 259 W HN 0.052 nan 8.180 nan 0.000 0.509 260 G N 0.349 109.227 108.800 0.131 0.000 2.450 260 G HA2 -0.322 3.639 3.960 0.001 0.000 0.220 260 G HA3 -0.322 3.639 3.960 0.001 0.000 0.220 260 G C 1.379 176.253 174.900 -0.043 0.000 1.130 260 G CA 0.881 45.998 45.100 0.029 0.000 0.760 260 G HN 0.435 nan 8.290 nan 0.000 0.557 261 Q N -0.377 119.400 119.800 -0.038 0.000 2.297 261 Q HA 0.052 4.392 4.340 0.001 0.000 0.208 261 Q C 2.351 178.333 176.000 -0.031 0.000 0.981 261 Q CA 0.596 56.386 55.803 -0.021 0.000 0.876 261 Q CB -0.190 28.506 28.738 -0.072 0.000 0.921 261 Q HN 0.476 nan 8.270 nan 0.000 0.446 262 L N -0.886 120.235 121.223 -0.170 0.000 2.395 262 L HA -0.035 4.306 4.340 0.001 0.000 0.218 262 L C 1.677 178.423 176.870 -0.207 0.000 1.130 262 L CA 0.528 55.233 54.840 -0.225 0.000 0.826 262 L CB 0.205 41.968 42.059 -0.494 0.000 0.941 262 L HN 0.054 nan 8.230 nan 0.000 0.451 263 S N -1.386 114.207 115.700 -0.177 0.000 2.882 263 S HA 0.159 4.629 4.470 0.001 0.000 0.258 263 S C 1.323 175.893 174.600 -0.050 0.000 1.081 263 S CA 0.248 58.382 58.200 -0.110 0.000 0.886 263 S CB 0.836 63.971 63.200 -0.108 0.000 0.855 263 S HN 0.332 nan 8.310 nan 0.000 0.467 264 G N 1.970 110.750 108.800 -0.033 0.000 3.943 264 G HA2 0.524 4.484 3.960 0.001 0.000 0.275 264 G HA3 0.524 4.484 3.960 0.001 0.000 0.275 264 G C 0.469 175.370 174.900 0.001 0.000 1.234 264 G CA 0.556 45.652 45.100 -0.008 0.000 1.522 264 G HN 0.761 nan 8.290 nan 0.000 0.636 280 P HA 0.168 nan 4.420 nan 0.000 0.259 280 P C 0.187 177.515 177.300 0.046 0.000 1.163 280 P CA 0.600 63.720 63.100 0.035 0.000 0.760 280 P CB 0.326 32.045 31.700 0.032 0.000 0.762 281 R N 2.139 122.685 120.500 0.077 0.000 2.716 281 R HA 0.640 4.980 4.340 0.001 0.000 0.271 281 R C -3.094 173.316 176.300 0.183 0.000 1.028 281 R CA -2.146 54.026 56.100 0.120 0.000 0.883 281 R CB -0.288 30.067 30.300 0.092 0.000 1.250 281 R HN 0.062 nan 8.270 nan 0.000 0.465 282 P HA -0.040 nan 4.420 nan 0.000 0.267 282 P C -0.736 176.720 177.300 0.260 0.000 1.201 282 P CA -0.022 63.206 63.100 0.212 0.000 0.775 282 P CB 0.290 32.103 31.700 0.189 0.000 0.854 283 H N 1.992 121.121 119.070 0.097 0.000 2.690 283 H HA 0.073 4.629 4.556 0.001 0.000 0.365 283 H C 1.249 176.570 175.328 -0.013 0.000 1.142 283 H CA 0.002 56.093 56.048 0.072 0.000 1.417 283 H CB 0.761 30.543 29.762 0.032 0.000 1.446 283 H HN 0.425 nan 8.280 nan 0.000 0.599 284 I N 3.029 123.397 120.570 -0.336 0.000 2.454 284 I HA -0.156 4.015 4.170 0.001 0.000 0.254 284 I C 2.048 178.141 176.117 -0.039 0.000 1.156 284 I CA 1.550 62.669 61.300 -0.301 0.000 1.433 284 I CB -0.392 37.450 38.000 -0.264 0.000 1.082 284 I HN 0.776 nan 8.210 nan 0.000 0.432 285 G N -0.265 108.683 108.800 0.246 0.000 2.559 285 G HA2 -0.175 3.785 3.960 0.001 0.000 0.216 285 G HA3 -0.175 3.785 3.960 0.001 0.000 0.216 285 G C 0.875 175.827 174.900 0.085 0.000 1.126 285 G CA 0.540 45.754 45.100 0.190 0.000 0.778 285 G HN 0.398 nan 8.290 nan 0.000 0.543 286 D N 0.373 120.828 120.400 0.092 0.000 2.427 286 D HA 0.122 4.763 4.640 0.001 0.000 0.224 286 D C 1.083 177.383 176.300 -0.000 0.000 1.157 286 D CA 0.302 54.324 54.000 0.035 0.000 0.828 286 D CB 0.549 41.381 40.800 0.054 0.000 0.974 286 D HN 0.407 nan 8.370 nan 0.000 0.498 287 T N -3.526 111.010 114.554 -0.030 0.000 2.888 287 T HA 0.401 4.751 4.350 0.001 0.000 0.288 287 T C 1.368 176.009 174.700 -0.098 0.000 1.063 287 T CA -0.712 61.349 62.100 -0.066 0.000 1.010 287 T CB 1.164 69.974 68.868 -0.097 0.000 1.214 287 T HN -0.161 nan 8.240 nan 0.000 0.533 288 L N -0.315 120.785 121.223 -0.205 0.000 2.265 288 L HA 0.031 4.371 4.340 0.001 0.000 0.215 288 L C 2.124 178.890 176.870 -0.173 0.000 1.117 288 L CA 1.139 55.838 54.840 -0.234 0.000 0.782 288 L CB -0.731 41.165 42.059 -0.272 0.000 0.914 288 L HN 0.595 nan 8.230 nan 0.000 0.441 289 F N -0.601 119.384 119.950 0.058 0.000 2.269 289 F HA -0.230 4.297 4.527 0.001 0.000 0.301 289 F C 2.772 178.641 175.800 0.115 0.000 1.082 289 F CA 1.596 59.699 58.000 0.171 0.000 1.360 289 F CB -1.150 37.939 39.000 0.148 0.000 1.041 289 F HN -0.003 nan 8.300 nan 0.000 0.512 290 T N 0.099 114.712 114.554 0.099 0.000 2.881 290 T HA -0.114 4.237 4.350 0.001 0.000 0.270 290 T C 2.017 176.644 174.700 -0.122 0.000 1.068 290 T CA 0.968 63.043 62.100 -0.041 0.000 1.131 290 T CB -0.313 68.524 68.868 -0.052 0.000 0.871 290 T HN 0.206 nan 8.240 nan 0.000 0.479 291 L N -0.486 120.576 121.223 -0.268 0.000 2.275 291 L HA 0.066 4.406 4.340 0.001 0.000 0.215 291 L C 1.380 177.840 176.870 -0.682 0.000 1.119 291 L CA 0.880 55.418 54.840 -0.503 0.000 0.790 291 L CB -0.431 41.138 42.059 -0.817 0.000 0.919 291 L HN 0.284 nan 8.230 nan 0.000 0.443 292 F N -0.646 119.296 119.950 -0.013 0.000 2.692 292 F HA 0.120 4.647 4.527 0.001 0.000 0.303 292 F C 2.038 177.968 175.800 0.217 0.000 1.114 292 F CA 0.015 58.024 58.000 0.015 0.000 1.361 292 F CB -0.411 38.591 39.000 0.002 0.000 1.063 292 F HN -0.068 nan 8.300 nan 0.000 0.550 293 R N 1.127 121.729 120.500 0.170 0.000 2.363 293 R HA 0.380 4.720 4.340 0.001 0.000 0.236 293 R C 0.515 176.868 176.300 0.088 0.000 0.966 293 R CA -0.122 56.051 56.100 0.122 0.000 1.100 293 R CB -0.277 29.909 30.300 -0.190 0.000 1.125 293 R HN 0.121 nan 8.270 nan 0.000 0.514 294 A N 1.921 124.776 122.820 0.059 0.000 2.546 294 A HA 0.141 4.462 4.320 0.001 0.000 0.243 294 A C -1.471 176.148 177.584 0.057 0.000 1.063 294 A CA -1.144 50.921 52.037 0.047 0.000 0.757 294 A CB 0.294 19.271 19.000 -0.038 0.000 0.991 294 A HN 0.266 nan 8.150 nan 0.000 0.503 295 P HA -0.178 nan 4.420 nan 0.000 0.218 295 P C 0.635 177.976 177.300 0.069 0.000 1.148 295 P CA 1.380 64.520 63.100 0.066 0.000 0.822 295 P CB 0.191 31.924 31.700 0.054 0.000 0.784 296 E N -0.138 120.089 120.200 0.045 0.000 2.265 296 E HA -0.080 4.271 4.350 0.001 0.000 0.196 296 E C 1.844 178.455 176.600 0.018 0.000 0.996 296 E CA 0.795 57.215 56.400 0.033 0.000 0.832 296 E CB -0.769 28.924 29.700 -0.013 0.000 0.756 296 E HN 0.334 nan 8.360 nan 0.000 0.491 297 L N 0.087 121.281 121.223 -0.047 0.000 2.607 297 L HA 0.210 4.550 4.340 0.001 0.000 0.228 297 L C 0.148 177.192 176.870 0.289 0.000 1.123 297 L CA -0.135 54.646 54.840 -0.099 0.000 0.890 297 L CB -0.023 41.836 42.059 -0.333 0.000 1.103 297 L HN 0.027 nan 8.230 nan 0.000 0.468 298 L N -0.253 121.087 121.223 0.195 0.000 2.331 298 L HA 0.659 5.000 4.340 0.001 0.000 0.275 298 L C 0.475 177.316 176.870 -0.048 0.000 1.022 298 L CA -0.629 54.243 54.840 0.053 0.000 0.812 298 L CB 1.550 43.656 42.059 0.078 0.000 1.257 298 L HN -0.087 nan 8.230 nan 0.000 0.435 299 A N 3.001 125.543 122.820 -0.463 0.000 2.280 299 A HA 0.431 4.752 4.320 0.001 0.000 0.268 299 A C -1.687 175.848 177.584 -0.083 0.000 1.111 299 A CA -1.031 50.768 52.037 -0.397 0.000 0.814 299 A CB -0.338 18.312 19.000 -0.584 0.000 1.093 299 A HN 0.655 nan 8.150 nan 0.000 0.498 300 P HA -0.142 nan 4.420 nan 0.000 0.219 300 P C 0.699 177.997 177.300 -0.003 0.000 1.146 300 P CA 1.620 64.729 63.100 0.016 0.000 0.808 300 P CB -0.059 31.661 31.700 0.034 0.000 0.779 301 N N -1.353 117.331 118.700 -0.028 0.000 2.398 301 N HA 0.065 4.805 4.740 0.001 0.000 0.188 301 N C 1.252 176.756 175.510 -0.010 0.000 1.122 301 N CA 0.823 53.862 53.050 -0.018 0.000 0.866 301 N CB -0.812 37.661 38.487 -0.024 0.000 0.970 301 N HN 0.182 nan 8.380 nan 0.000 0.462 302 G N -0.601 108.191 108.800 -0.014 0.000 2.195 302 G HA2 -0.248 3.713 3.960 0.001 0.000 0.246 302 G HA3 -0.248 3.713 3.960 0.001 0.000 0.246 302 G C -0.598 174.332 174.900 0.050 0.000 0.984 302 G CA 0.170 45.286 45.100 0.026 0.000 0.633 302 G HN 0.463 nan 8.290 nan 0.000 0.525 303 D N 0.368 120.750 120.400 -0.030 0.000 2.372 303 D HA 0.455 5.095 4.640 0.001 0.000 0.243 303 D C 0.641 176.871 176.300 -0.116 0.000 1.121 303 D CA -0.388 53.587 54.000 -0.042 0.000 0.898 303 D CB 1.410 42.139 40.800 -0.117 0.000 1.202 303 D HN 0.226 nan 8.370 nan 0.000 0.428 304 L N 2.805 123.988 121.223 -0.066 0.000 2.380 304 L HA 0.124 4.465 4.340 0.001 0.000 0.273 304 L C -0.637 176.152 176.870 -0.135 0.000 1.138 304 L CA -0.153 54.652 54.840 -0.059 0.000 0.832 304 L CB 0.040 42.002 42.059 -0.163 0.000 1.124 304 L HN 0.225 nan 8.230 nan 0.000 0.454 305 Y N 4.189 124.522 120.300 0.055 0.000 2.578 305 Y HA -0.000 4.550 4.550 0.001 0.000 0.339 305 Y C 1.793 177.498 175.900 -0.325 0.000 1.231 305 Y CA 0.366 58.395 58.100 -0.119 0.000 1.461 305 Y CB 0.184 38.569 38.460 -0.125 0.000 1.323 305 Y HN 0.640 nan 8.280 nan 0.000 0.590 306 N N 1.035 119.514 118.700 -0.369 0.000 2.223 306 N HA -0.181 4.559 4.740 0.001 0.000 0.185 306 N C 2.004 176.755 175.510 -1.264 0.000 1.016 306 N CA 1.191 53.712 53.050 -0.883 0.000 0.863 306 N CB -0.192 37.637 38.487 -1.096 0.000 0.983 306 N HN 0.575 nan 8.380 nan 0.000 0.429 307 V N 0.747 120.113 119.914 -0.913 0.000 2.392 307 V HA -0.220 3.901 4.120 0.001 0.000 0.249 307 V C 1.609 177.431 176.094 -0.454 0.000 1.059 307 V CA 1.648 63.562 62.300 -0.643 0.000 1.051 307 V CB -0.483 30.966 31.823 -0.623 0.000 0.658 307 V HN 0.056 nan 8.190 nan 0.000 0.455 308 F N 0.700 120.540 119.950 -0.184 0.000 2.293 308 F HA 0.221 4.748 4.527 0.001 0.000 0.297 308 F C 2.427 178.094 175.800 -0.221 0.000 1.089 308 F CA 0.843 58.743 58.000 -0.167 0.000 1.377 308 F CB -1.386 37.545 39.000 -0.115 0.000 1.051 308 F HN 0.209 nan 8.300 nan 0.000 0.511 309 A N 0.074 122.833 122.820 -0.101 0.000 1.902 309 A HA -0.168 4.153 4.320 0.001 0.000 0.217 309 A C 2.022 179.718 177.584 0.187 0.000 1.181 309 A CA 1.383 53.429 52.037 0.015 0.000 0.623 309 A CB -1.189 17.815 19.000 0.007 0.000 0.818 309 A HN 0.447 nan 8.150 nan 0.000 0.443 310 W N -0.352 120.993 121.300 0.076 0.000 2.358 310 W HA -0.071 4.590 4.660 0.000 0.000 0.303 310 W C 2.801 179.331 176.519 0.018 0.000 1.208 310 W CA 0.795 58.174 57.345 0.056 0.000 1.274 310 W CB -1.371 28.092 29.460 0.004 0.000 1.138 310 W HN 0.452 nan 8.180 nan 0.000 0.515 311 A N 0.332 123.253 122.820 0.169 0.000 1.940 311 A HA -0.161 4.160 4.320 0.001 0.000 0.219 311 A C 2.170 179.708 177.584 -0.076 0.000 1.176 311 A CA 1.579 53.634 52.037 0.030 0.000 0.631 311 A CB -1.034 17.952 19.000 -0.023 0.000 0.814 311 A HN 0.251 nan 8.150 nan 0.000 0.446 312 L N -0.608 120.506 121.223 -0.182 0.000 2.141 312 L HA -0.163 4.178 4.340 0.001 0.000 0.209 312 L C 1.860 178.740 176.870 0.017 0.000 1.094 312 L CA 1.223 55.868 54.840 -0.325 0.000 0.763 312 L CB -0.691 40.753 42.059 -1.026 0.000 0.908 312 L HN 0.309 nan 8.230 nan 0.000 0.437 313 D N -0.168 120.406 120.400 0.290 0.000 2.144 313 D HA -0.130 4.510 4.640 0.001 0.000 0.200 313 D C 2.342 178.779 176.300 0.228 0.000 0.978 313 D CA 0.989 55.236 54.000 0.413 0.000 0.833 313 D CB -0.066 40.965 40.800 0.386 0.000 0.961 313 D HN 0.102 nan 8.370 nan 0.000 0.470 314 V N 1.106 121.106 119.914 0.144 0.000 2.343 314 V HA -0.208 3.913 4.120 0.001 0.000 0.247 314 V C 2.490 178.622 176.094 0.064 0.000 1.051 314 V CA 0.980 63.331 62.300 0.085 0.000 1.036 314 V CB -0.433 31.423 31.823 0.055 0.000 0.654 314 V HN 0.130 nan 8.190 nan 0.000 0.451 315 L N 0.875 122.115 121.223 0.029 0.000 2.012 315 L HA -0.142 4.198 4.340 0.001 0.000 0.210 315 L C 2.470 179.385 176.870 0.074 0.000 1.073 315 L CA 2.440 57.272 54.840 -0.013 0.000 0.748 315 L CB -0.936 41.040 42.059 -0.139 0.000 0.891 315 L HN 0.239 nan 8.230 nan 0.000 0.431 316 A N -0.752 122.203 122.820 0.225 0.000 1.902 316 A HA -0.285 4.036 4.320 0.001 0.000 0.217 316 A C 2.434 180.130 177.584 0.186 0.000 1.181 316 A CA 2.056 54.292 52.037 0.333 0.000 0.623 316 A CB -0.620 18.678 19.000 0.497 0.000 0.818 316 A HN 0.494 nan 8.150 nan 0.000 0.443 317 K N -0.806 119.680 120.400 0.144 0.000 2.026 317 K HA -0.151 4.170 4.320 0.001 0.000 0.208 317 K C 2.275 178.906 176.600 0.050 0.000 1.048 317 K CA 1.330 57.669 56.287 0.088 0.000 0.929 317 K CB -0.102 32.442 32.500 0.074 0.000 0.713 317 K HN 0.254 nan 8.250 nan 0.000 0.439 318 R N 0.496 121.020 120.500 0.039 0.000 2.075 318 R HA -0.062 4.279 4.340 0.001 0.000 0.232 318 R C 2.334 178.621 176.300 -0.022 0.000 1.126 318 R CA 1.166 57.271 56.100 0.008 0.000 0.963 318 R CB -0.615 29.690 30.300 0.007 0.000 0.858 318 R HN 0.327 nan 8.270 nan 0.000 0.435 319 L N -0.142 121.075 121.223 -0.010 0.000 2.131 319 L HA 0.026 4.367 4.340 0.001 0.000 0.206 319 L C 2.748 179.599 176.870 -0.032 0.000 1.087 319 L CA 0.673 55.490 54.840 -0.038 0.000 0.767 319 L CB -0.458 41.585 42.059 -0.026 0.000 0.917 319 L HN 0.118 nan 8.230 nan 0.000 0.441 320 R N 0.877 121.388 120.500 0.018 0.000 2.119 320 R HA -0.215 4.125 4.340 0.001 0.000 0.246 320 R C 2.151 178.417 176.300 -0.056 0.000 1.146 320 R CA 2.084 58.191 56.100 0.011 0.000 0.962 320 R CB -0.156 30.172 30.300 0.047 0.000 0.863 320 R HN 0.440 nan 8.270 nan 0.000 0.442 321 S N -0.877 114.771 115.700 -0.087 0.000 2.605 321 S HA 0.161 4.632 4.470 0.001 0.000 0.217 321 S C 0.663 175.046 174.600 -0.361 0.000 0.958 321 S CA -0.392 57.708 58.200 -0.166 0.000 0.919 321 S CB 0.069 63.221 63.200 -0.080 0.000 0.780 321 S HN 0.157 nan 8.310 nan 0.000 0.507 322 M N 2.760 122.182 119.600 -0.296 0.000 2.250 322 M HA 0.282 4.763 4.480 0.001 0.000 0.344 322 M C -0.255 175.789 176.300 -0.427 0.000 1.150 322 M CA -0.100 54.998 55.300 -0.335 0.000 1.147 322 M CB 0.513 32.981 32.600 -0.219 0.000 1.498 322 M HN 0.202 nan 8.290 nan 0.000 0.461 323 H N 2.069 121.155 119.070 0.027 0.000 2.581 323 H HA 0.377 4.934 4.556 0.001 0.000 0.308 323 H C -0.962 174.306 175.328 -0.099 0.000 1.040 323 H CA -0.432 55.597 56.048 -0.031 0.000 1.231 323 H CB 0.736 30.597 29.762 0.166 0.000 1.396 323 H HN 0.336 nan 8.280 nan 0.000 0.467 324 V N 5.464 125.242 119.914 -0.227 0.000 2.439 324 V HA 0.256 4.376 4.120 0.001 0.000 0.282 324 V C -0.258 175.494 176.094 -0.570 0.000 1.039 324 V CA -0.384 61.799 62.300 -0.194 0.000 0.913 324 V CB 0.550 32.317 31.823 -0.094 0.000 0.983 324 V HN 0.465 nan 8.190 nan 0.000 0.460 325 F N 4.575 124.570 119.950 0.075 0.000 2.540 325 F HA 0.614 5.142 4.527 0.001 0.000 0.317 325 F C -0.181 175.646 175.800 0.045 0.000 1.104 325 F CA -0.881 57.151 58.000 0.054 0.000 0.913 325 F CB 1.739 40.767 39.000 0.047 0.000 1.170 325 F HN 0.158 nan 8.300 nan 0.000 0.450 326 I N 4.507 125.172 120.570 0.157 0.000 2.339 326 I HA 0.305 4.476 4.170 0.001 0.000 0.290 326 I C -0.652 175.501 176.117 0.060 0.000 0.994 326 I CA -0.816 60.544 61.300 0.101 0.000 1.191 326 I CB 1.319 39.358 38.000 0.065 0.000 1.343 326 I HN 0.396 nan 8.210 nan 0.000 0.458 327 L N 6.611 127.838 121.223 0.008 0.000 2.282 327 L HA 0.453 4.794 4.340 0.001 0.000 0.288 327 L C -0.228 176.516 176.870 -0.210 0.000 1.033 327 L CA -0.085 54.660 54.840 -0.158 0.000 0.807 327 L CB 1.062 42.916 42.059 -0.342 0.000 1.209 327 L HN 0.443 nan 8.230 nan 0.000 0.423 328 D N 3.310 123.605 120.400 -0.175 0.000 2.339 328 D HA 0.044 4.685 4.640 0.001 0.000 0.256 328 D C 0.029 176.223 176.300 -0.177 0.000 1.214 328 D CA 0.428 54.368 54.000 -0.100 0.000 0.877 328 D CB 0.506 41.273 40.800 -0.055 0.000 1.111 328 D HN 0.545 nan 8.370 nan 0.000 0.478 329 Y N 1.272 121.549 120.300 -0.038 0.000 2.482 329 Y HA 0.079 4.630 4.550 0.001 0.000 0.270 329 Y C 1.029 176.905 175.900 -0.040 0.000 1.152 329 Y CA -0.181 57.889 58.100 -0.049 0.000 1.292 329 Y CB 0.383 38.790 38.460 -0.087 0.000 1.070 329 Y HN 0.363 nan 8.280 nan 0.000 0.528 330 D N 2.128 122.579 120.400 0.085 0.000 2.745 330 D HA 0.034 4.675 4.640 0.001 0.000 0.229 330 D C -0.147 176.171 176.300 0.030 0.000 1.088 330 D CA 0.345 54.376 54.000 0.051 0.000 1.054 330 D CB -0.625 40.197 40.800 0.037 0.000 1.132 330 D HN 0.545 nan 8.370 nan 0.000 0.464 331 Q N -1.740 118.080 119.800 0.034 0.000 2.907 331 Q HA 0.227 4.567 4.340 0.001 0.000 0.310 331 Q C -0.928 175.086 176.000 0.024 0.000 0.861 331 Q CA -1.052 54.761 55.803 0.016 0.000 0.769 331 Q CB -0.046 28.689 28.738 -0.006 0.000 1.465 331 Q HN 0.070 nan 8.270 nan 0.000 0.449 332 S N -0.664 115.044 115.700 0.012 0.000 2.589 332 S HA 0.238 4.708 4.470 0.001 0.000 0.265 332 S C -1.954 172.655 174.600 0.014 0.000 1.342 332 S CA -0.424 57.785 58.200 0.015 0.000 1.005 332 S CB 0.470 63.674 63.200 0.007 0.000 0.909 332 S HN 0.560 nan 8.310 nan 0.000 0.555 333 P HA 0.011 nan 4.420 nan 0.000 0.220 333 P C 1.188 178.486 177.300 -0.003 0.000 1.148 333 P CA 1.524 64.636 63.100 0.021 0.000 0.803 333 P CB -0.141 31.574 31.700 0.025 0.000 0.782 334 A N -0.626 122.188 122.820 -0.010 0.000 2.030 334 A HA 0.177 4.498 4.320 0.001 0.000 0.215 334 A C 2.336 179.902 177.584 -0.030 0.000 1.164 334 A CA 1.362 53.387 52.037 -0.021 0.000 0.697 334 A CB -1.448 17.542 19.000 -0.016 0.000 0.827 334 A HN 0.261 nan 8.150 nan 0.000 0.457 335 G N -0.913 107.872 108.800 -0.026 0.000 2.408 335 G HA2 -0.144 3.816 3.960 0.001 0.000 0.215 335 G HA3 -0.144 3.816 3.960 0.001 0.000 0.215 335 G C 1.478 176.341 174.900 -0.062 0.000 1.156 335 G CA 1.276 46.354 45.100 -0.036 0.000 0.793 335 G HN 0.488 nan 8.290 nan 0.000 0.535 336 C N -0.039 119.222 119.300 -0.065 0.000 2.466 336 C HA 0.110 4.570 4.460 0.001 0.000 0.278 336 C C 2.794 177.709 174.990 -0.125 0.000 1.288 336 C CA 0.776 59.717 59.018 -0.129 0.000 1.722 336 C CB -0.671 27.006 27.740 -0.106 0.000 2.017 336 C HN 0.540 nan 8.230 nan 0.000 0.488 337 R N 1.202 121.656 120.500 -0.077 0.000 2.081 337 R HA -0.153 4.187 4.340 0.001 0.000 0.235 337 R C 1.507 177.759 176.300 -0.080 0.000 1.131 337 R CA 2.077 58.131 56.100 -0.077 0.000 0.960 337 R CB -0.468 29.797 30.300 -0.059 0.000 0.856 337 R HN 0.461 nan 8.270 nan 0.000 0.436 338 D N 0.473 120.832 120.400 -0.069 0.000 2.117 338 D HA -0.094 4.547 4.640 0.001 0.000 0.198 338 D C 1.801 178.058 176.300 -0.072 0.000 0.982 338 D CA 1.510 55.472 54.000 -0.062 0.000 0.828 338 D CB -0.290 40.481 40.800 -0.048 0.000 0.967 338 D HN 0.394 nan 8.370 nan 0.000 0.464 339 A N 1.002 123.771 122.820 -0.085 0.000 1.902 339 A HA -0.150 4.170 4.320 0.001 0.000 0.217 339 A C 2.139 179.664 177.584 -0.098 0.000 1.181 339 A CA 1.021 53.004 52.037 -0.090 0.000 0.623 339 A CB -0.731 18.201 19.000 -0.113 0.000 0.818 339 A HN 0.238 nan 8.150 nan 0.000 0.443 340 L N -0.843 120.308 121.223 -0.120 0.000 2.012 340 L HA -0.143 4.198 4.340 0.001 0.000 0.210 340 L C 2.148 178.954 176.870 -0.107 0.000 1.073 340 L CA 1.870 56.641 54.840 -0.115 0.000 0.748 340 L CB -0.732 41.257 42.059 -0.116 0.000 0.891 340 L HN 0.279 nan 8.230 nan 0.000 0.431 341 L N -0.573 120.593 121.223 -0.095 0.000 2.141 341 L HA -0.155 4.185 4.340 0.001 0.000 0.209 341 L C 2.556 179.375 176.870 -0.084 0.000 1.094 341 L CA 1.480 56.267 54.840 -0.090 0.000 0.763 341 L CB -0.883 41.131 42.059 -0.076 0.000 0.908 341 L HN 0.418 nan 8.230 nan 0.000 0.437 342 Q N -0.842 118.915 119.800 -0.073 0.000 2.119 342 Q HA -0.091 4.250 4.340 0.001 0.000 0.201 342 Q C 2.296 178.256 176.000 -0.067 0.000 0.972 342 Q CA 1.147 56.915 55.803 -0.058 0.000 0.847 342 Q CB -0.284 28.428 28.738 -0.043 0.000 0.903 342 Q HN 0.484 nan 8.270 nan 0.000 0.433 343 L N 0.369 121.541 121.223 -0.085 0.000 2.265 343 L HA -0.132 4.208 4.340 0.001 0.000 0.215 343 L C 2.398 179.122 176.870 -0.243 0.000 1.117 343 L CA 1.148 55.917 54.840 -0.118 0.000 0.782 343 L CB -0.520 41.474 42.059 -0.109 0.000 0.914 343 L HN 0.218 nan 8.230 nan 0.000 0.441 344 T N -1.390 113.039 114.554 -0.209 0.000 3.007 344 T HA -0.116 4.234 4.350 0.001 0.000 0.270 344 T C 1.974 176.564 174.700 -0.184 0.000 1.107 344 T CA 1.427 63.388 62.100 -0.231 0.000 1.118 344 T CB -0.001 68.770 68.868 -0.161 0.000 0.889 344 T HN 0.318 nan 8.240 nan 0.000 0.506 345 S N 0.124 115.752 115.700 -0.120 0.000 2.423 345 S HA 0.048 4.518 4.470 0.001 0.000 0.231 345 S C 1.981 176.550 174.600 -0.053 0.000 1.014 345 S CA 0.981 59.138 58.200 -0.072 0.000 0.965 345 S CB -0.320 62.855 63.200 -0.041 0.000 0.785 345 S HN 0.665 nan 8.310 nan 0.000 0.495 346 G N 0.357 109.127 108.800 -0.050 0.000 3.088 346 G HA2 0.292 4.253 3.960 0.001 0.000 0.217 346 G HA3 0.292 4.253 3.960 0.001 0.000 0.217 346 G C 0.282 175.215 174.900 0.056 0.000 1.159 346 G CA -0.319 44.822 45.100 0.068 0.000 0.760 346 G HN 0.323 nan 8.290 nan 0.000 0.550 347 M N 0.746 120.227 119.600 -0.198 0.000 2.255 347 M HA 0.303 4.784 4.480 0.001 0.000 0.336 347 M C -0.369 175.890 176.300 -0.068 0.000 1.135 347 M CA -0.269 54.909 55.300 -0.202 0.000 1.145 347 M CB 2.075 34.434 32.600 -0.401 0.000 1.473 347 M HN -0.261 nan 8.290 nan 0.000 0.462 348 V N 2.534 122.429 119.914 -0.031 0.000 2.407 348 V HA 0.210 4.330 4.120 0.001 0.000 0.278 348 V C -0.038 176.054 176.094 -0.002 0.000 1.037 348 V CA -0.580 61.690 62.300 -0.049 0.000 0.900 348 V CB 1.224 32.971 31.823 -0.127 0.000 0.983 348 V HN 0.789 nan 8.190 nan 0.000 0.459 349 Q N 2.150 121.934 119.800 -0.027 0.000 2.205 349 Q HA 0.657 4.997 4.340 0.001 0.000 0.249 349 Q C 0.050 176.025 176.000 -0.041 0.000 0.948 349 Q CA -0.517 55.263 55.803 -0.037 0.000 0.895 349 Q CB 2.039 30.731 28.738 -0.078 0.000 1.249 349 Q HN 0.932 nan 8.270 nan 0.000 0.458 350 T N -2.865 111.661 114.554 -0.046 0.000 2.907 350 T HA 0.408 4.759 4.350 0.001 0.000 0.290 350 T C -0.430 174.185 174.700 -0.141 0.000 1.066 350 T CA -0.916 61.163 62.100 -0.035 0.000 1.012 350 T CB 1.170 70.078 68.868 0.067 0.000 1.184 350 T HN 0.419 nan 8.240 nan 0.000 0.522 351 H N -0.326 118.776 119.070 0.053 0.000 2.508 351 H HA 0.553 5.109 4.556 0.001 0.000 0.358 351 H C 0.471 175.836 175.328 0.062 0.000 1.212 351 H CA -0.234 55.843 56.048 0.048 0.000 1.356 351 H CB 1.673 31.459 29.762 0.040 0.000 1.525 351 H HN 0.691 nan 8.280 nan 0.000 0.578 352 V N -0.749 119.277 119.914 0.186 0.000 2.966 352 V HA 0.256 4.376 4.120 0.001 0.000 0.317 352 V C 1.232 177.406 176.094 0.134 0.000 1.070 352 V CA -0.226 62.166 62.300 0.153 0.000 1.008 352 V CB 1.339 33.247 31.823 0.143 0.000 1.070 352 V HN 0.971 nan 8.190 nan 0.000 0.457 353 T N -1.581 113.033 114.554 0.101 0.000 3.051 353 T HA 0.178 4.529 4.350 0.001 0.000 0.255 353 T C 0.779 175.495 174.700 0.026 0.000 1.085 353 T CA 0.769 62.898 62.100 0.048 0.000 1.109 353 T CB -0.365 68.506 68.868 0.005 0.000 0.921 353 T HN 1.206 nan 8.240 nan 0.000 0.488 354 T N -1.329 113.249 114.554 0.039 0.000 2.916 354 T HA 0.581 4.932 4.350 0.001 0.000 0.292 354 T C -2.518 172.218 174.700 0.059 0.000 1.064 354 T CA -1.922 60.197 62.100 0.031 0.000 1.011 354 T CB 2.052 70.925 68.868 0.008 0.000 1.152 354 T HN -0.275 nan 8.240 nan 0.000 0.510 355 P HA 0.119 nan 4.420 nan 0.000 0.217 355 P C 1.553 178.886 177.300 0.056 0.000 1.151 355 P CA 0.904 64.031 63.100 0.046 0.000 0.828 355 P CB -0.265 31.454 31.700 0.032 0.000 0.788 356 G N -1.071 107.766 108.800 0.063 0.000 2.920 356 G HA2 -0.069 3.892 3.960 0.001 0.000 0.208 356 G HA3 -0.069 3.892 3.960 0.001 0.000 0.208 356 G C 1.352 176.327 174.900 0.125 0.000 1.159 356 G CA 0.116 45.261 45.100 0.075 0.000 0.784 356 G HN 0.137 nan 8.290 nan 0.000 0.535 357 S N 0.898 116.698 115.700 0.166 0.000 2.359 357 S HA -0.110 4.360 4.470 0.001 0.000 0.224 357 S C 2.317 176.986 174.600 0.115 0.000 1.035 357 S CA 0.626 59.008 58.200 0.302 0.000 1.018 357 S CB -0.114 63.311 63.200 0.376 0.000 0.876 357 S HN 0.265 nan 8.310 nan 0.000 0.448 358 I N 2.163 122.774 120.570 0.068 0.000 2.087 358 I HA -0.146 4.024 4.170 0.001 0.000 0.240 358 I C -0.780 175.332 176.117 -0.009 0.000 1.054 358 I CA 1.635 62.945 61.300 0.017 0.000 1.311 358 I CB -2.811 35.200 38.000 0.019 0.000 1.024 358 I HN 0.204 nan 8.210 nan 0.000 0.402 359 P HA -0.079 nan 4.420 nan 0.000 0.220 359 P C 1.558 178.848 177.300 -0.017 0.000 1.148 359 P CA 1.503 64.600 63.100 -0.005 0.000 0.803 359 P CB -0.196 31.510 31.700 0.010 0.000 0.782 360 T N -1.573 112.972 114.554 -0.016 0.000 2.978 360 T HA 0.058 4.408 4.350 0.001 0.000 0.262 360 T C 1.807 176.434 174.700 -0.122 0.000 1.063 360 T CA 0.641 62.718 62.100 -0.038 0.000 1.140 360 T CB -0.675 68.209 68.868 0.027 0.000 0.886 360 T HN 0.076 nan 8.240 nan 0.000 0.470 361 I N 0.652 121.117 120.570 -0.174 0.000 2.286 361 I HA -0.137 4.034 4.170 0.001 0.000 0.245 361 I C 2.748 178.790 176.117 -0.124 0.000 1.104 361 I CA 0.562 61.747 61.300 -0.192 0.000 1.397 361 I CB -0.360 37.536 38.000 -0.174 0.000 1.072 361 I HN 0.312 nan 8.210 nan 0.000 0.417 362 C N 0.884 120.129 119.300 -0.092 0.000 2.413 362 C HA -0.230 4.230 4.460 0.001 0.000 0.276 362 C C 2.675 177.628 174.990 -0.062 0.000 1.236 362 C CA 1.826 60.798 59.018 -0.076 0.000 1.735 362 C CB -0.903 26.806 27.740 -0.053 0.000 2.031 362 C HN 0.567 nan 8.230 nan 0.000 0.474 363 D N -0.029 120.343 120.400 -0.047 0.000 2.117 363 D HA -0.122 4.518 4.640 0.001 0.000 0.197 363 D C 2.091 178.378 176.300 -0.022 0.000 0.987 363 D CA 0.992 54.976 54.000 -0.027 0.000 0.829 363 D CB -0.558 40.232 40.800 -0.016 0.000 0.961 363 D HN 0.350 nan 8.370 nan 0.000 0.460 364 L N 0.841 122.044 121.223 -0.034 0.000 1.971 364 L HA -0.186 4.154 4.340 0.001 0.000 0.215 364 L C 2.269 179.143 176.870 0.006 0.000 1.072 364 L CA 2.427 57.264 54.840 -0.006 0.000 0.758 364 L CB -1.537 40.502 42.059 -0.033 0.000 0.889 364 L HN 0.129 nan 8.230 nan 0.000 0.433 365 A N 0.191 122.968 122.820 -0.072 0.000 1.883 365 A HA -0.248 4.073 4.320 0.001 0.000 0.217 365 A C 2.288 179.840 177.584 -0.054 0.000 1.186 365 A CA 1.895 53.854 52.037 -0.130 0.000 0.624 365 A CB -0.553 18.312 19.000 -0.225 0.000 0.822 365 A HN 0.570 nan 8.150 nan 0.000 0.444 366 R N -1.231 119.249 120.500 -0.035 0.000 2.092 366 R HA -0.064 4.276 4.340 0.001 0.000 0.231 366 R C 2.234 178.542 176.300 0.015 0.000 1.119 366 R CA 1.656 57.747 56.100 -0.014 0.000 0.970 366 R CB -0.794 29.495 30.300 -0.018 0.000 0.864 366 R HN 0.514 nan 8.270 nan 0.000 0.440 367 T N 1.271 115.840 114.554 0.025 0.000 2.746 367 T HA -0.148 4.203 4.350 0.001 0.000 0.267 367 T C 1.366 176.096 174.700 0.051 0.000 1.039 367 T CA 1.203 63.318 62.100 0.026 0.000 1.142 367 T CB -0.302 68.579 68.868 0.022 0.000 0.866 367 T HN 0.147 nan 8.240 nan 0.000 0.444 368 F N 2.398 122.301 119.950 -0.080 0.000 2.069 368 F HA -0.058 4.470 4.527 0.001 0.000 0.298 368 F C 2.458 178.188 175.800 -0.116 0.000 1.113 368 F CA 1.075 59.017 58.000 -0.095 0.000 1.214 368 F CB -0.916 38.023 39.000 -0.102 0.000 0.978 368 F HN 0.144 nan 8.300 nan 0.000 0.474 369 A N 0.601 123.569 122.820 0.247 0.000 1.865 369 A HA -0.266 4.054 4.320 0.001 0.000 0.217 369 A C 2.449 180.037 177.584 0.007 0.000 1.191 369 A CA 2.022 54.115 52.037 0.093 0.000 0.623 369 A CB -1.028 17.971 19.000 -0.001 0.000 0.826 369 A HN 0.485 nan 8.150 nan 0.000 0.444 370 R N -0.511 119.987 120.500 -0.004 0.000 2.096 370 R HA -0.182 4.159 4.340 0.001 0.000 0.235 370 R C 2.197 178.467 176.300 -0.049 0.000 1.127 370 R CA 1.929 58.015 56.100 -0.024 0.000 0.968 370 R CB -0.209 30.081 30.300 -0.017 0.000 0.861 370 R HN 0.750 nan 8.270 nan 0.000 0.440 371 E N -0.725 119.428 120.200 -0.077 0.000 2.140 371 E HA -0.063 4.287 4.350 0.001 0.000 0.191 371 E C 1.634 178.140 176.600 -0.157 0.000 0.973 371 E CA 0.753 57.087 56.400 -0.111 0.000 0.829 371 E CB 0.244 29.864 29.700 -0.132 0.000 0.781 371 E HN 0.329 nan 8.360 nan 0.000 0.466 372 M N -0.187 119.269 119.600 -0.240 0.000 2.379 372 M HA 0.233 4.714 4.480 0.001 0.000 0.265 372 M C 0.911 177.082 176.300 -0.215 0.000 1.095 372 M CA -0.002 55.112 55.300 -0.309 0.000 1.075 372 M CB 1.424 33.622 32.600 -0.671 0.000 1.443 372 M HN -0.009 nan 8.290 nan 0.000 0.519 373 G N 1.063 109.791 108.800 -0.120 0.000 2.527 373 G HA2 0.136 4.096 3.960 0.001 0.000 0.248 373 G HA3 0.136 4.096 3.960 0.001 0.000 0.248 373 G C -0.385 174.471 174.900 -0.073 0.000 1.231 373 G CA -0.322 44.730 45.100 -0.081 0.000 0.838 373 G HN 0.289 nan 8.290 nan 0.000 0.570 374 E N 0.000 120.167 120.200 -0.055 0.000 2.725 374 E HA 0.000 4.351 4.350 0.001 0.000 0.291 374 E CA 0.000 56.382 56.400 -0.030 0.000 0.976 374 E CB 0.000 29.696 29.700 -0.006 0.000 0.812 374 E HN 0.000 nan 8.360 nan 0.000 0.440