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 2w8u_1_A DATA FIRST_RESID 23 DATA SEQUENCE DLLSKFDGLI AERQKLLDSG VTDPFAIVME QVKSPTEAVI RGKDTILLGT DATA SEQUENCE YNYMGMTFDP DVIAAGKEAL EKFGSGTYGS RMLNGTFHDH MEVEQALRDF DATA SEQUENCE YGTTGAIVFS TGYMANLGII STLAGKGEYV ILDADSHASI YDGCQQGNAE DATA SEQUENCE IVRFRHNSVE DLDKRLGRLP KEPAKLVVLE GVYSMLGDIA PLKEMVAVAK DATA SEQUENCE KHGAMVLVDE AHSMGFFGPN GRGVYEAQGL EGQIDFVVGT FSXSVGTVGG DATA SEQUENCE FVVSNHPKFE AVRLACRPYI FTASLPPSVV ATATTSIRKL MTAHEKRERL DATA SEQUENCE WSNARALHGG LKAMGFRLGT ETCDSAIVAV MLEDQEQAAM MWQALLDGGL DATA SEQUENCE YVNMARPPAT PAGTFLLRCS ICAEHTPAQI QTVLGMFQAA GRAVGVIG 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 23 D HA 0.000 nan 4.640 nan 0.000 0.175 23 D C 0.000 176.252 176.300 -0.080 0.000 2.045 23 D CA 0.000 53.971 54.000 -0.049 0.000 0.868 23 D CB 0.000 40.783 40.800 -0.029 0.000 0.688 24 L N -0.728 120.451 121.223 -0.073 0.000 2.353 24 L HA 0.027 4.371 4.340 0.006 0.000 0.220 24 L C 1.464 178.210 176.870 -0.207 0.000 1.133 24 L CA 0.850 55.622 54.840 -0.113 0.000 0.798 24 L CB -0.452 41.574 42.059 -0.056 0.000 0.922 24 L HN 0.267 nan 8.230 nan 0.000 0.445 25 L N -1.994 119.148 121.223 -0.134 0.000 2.607 25 L HA 0.096 4.439 4.340 0.006 0.000 0.228 25 L C 2.274 179.033 176.870 -0.186 0.000 1.123 25 L CA 0.460 55.220 54.840 -0.133 0.000 0.890 25 L CB 0.006 42.150 42.059 0.142 0.000 1.103 25 L HN -0.021 nan 8.230 nan 0.000 0.468 26 S N 0.677 116.274 115.700 -0.171 0.000 2.400 26 S HA -0.221 4.253 4.470 0.006 0.000 0.232 26 S C 1.896 176.382 174.600 -0.189 0.000 1.025 26 S CA 1.481 59.604 58.200 -0.128 0.000 0.993 26 S CB -0.249 62.893 63.200 -0.097 0.000 0.808 26 S HN 0.596 nan 8.310 nan 0.000 0.478 27 K N 0.616 120.799 120.400 -0.361 0.000 2.360 27 K HA -0.076 4.247 4.320 0.006 0.000 0.201 27 K C 0.685 177.092 176.600 -0.322 0.000 1.046 27 K CA 1.277 57.329 56.287 -0.393 0.000 0.940 27 K CB -0.452 31.727 32.500 -0.534 0.000 0.748 27 K HN 0.325 nan 8.250 nan 0.000 0.465 28 F N 1.684 121.616 119.950 -0.029 0.000 2.727 28 F HA 0.166 4.697 4.527 0.006 0.000 0.302 28 F C 1.112 176.893 175.800 -0.032 0.000 1.097 28 F CA -0.642 57.337 58.000 -0.034 0.000 1.330 28 F CB -0.084 38.894 39.000 -0.037 0.000 1.084 28 F HN -0.055 nan 8.300 nan 0.000 0.578 29 D N 0.651 121.106 120.400 0.091 0.000 2.158 29 D HA -0.165 4.479 4.640 0.006 0.000 0.197 29 D C 2.527 178.853 176.300 0.044 0.000 0.995 29 D CA 1.610 55.642 54.000 0.053 0.000 0.846 29 D CB -0.596 40.212 40.800 0.014 0.000 0.941 29 D HN 0.352 nan 8.370 nan 0.000 0.456 30 G N 0.567 109.390 108.800 0.039 0.000 2.404 30 G HA2 -0.183 3.780 3.960 0.006 0.000 0.215 30 G HA3 -0.183 3.780 3.960 0.006 0.000 0.215 30 G C 1.810 176.726 174.900 0.028 0.000 1.174 30 G CA 0.263 45.379 45.100 0.026 0.000 0.780 30 G HN 0.260 nan 8.290 nan 0.000 0.537 31 L N 0.073 121.326 121.223 0.049 0.000 2.083 31 L HA -0.039 4.305 4.340 0.006 0.000 0.209 31 L C 2.856 179.720 176.870 -0.009 0.000 1.083 31 L CA 0.696 55.544 54.840 0.014 0.000 0.752 31 L CB -0.348 41.722 42.059 0.019 0.000 0.899 31 L HN 0.208 nan 8.230 nan 0.000 0.433 32 I N -0.239 120.343 120.570 0.019 0.000 2.179 32 I HA -0.278 3.895 4.170 0.006 0.000 0.242 32 I C 2.791 178.910 176.117 0.003 0.000 1.088 32 I CA 1.223 62.526 61.300 0.005 0.000 1.357 32 I CB -0.430 37.588 38.000 0.030 0.000 1.051 32 I HN 0.196 nan 8.210 nan 0.000 0.409 33 A N 0.419 123.246 122.820 0.011 0.000 1.898 33 A HA -0.212 4.112 4.320 0.006 0.000 0.216 33 A C 2.189 179.777 177.584 0.007 0.000 1.181 33 A CA 1.628 53.671 52.037 0.010 0.000 0.620 33 A CB -0.576 18.430 19.000 0.011 0.000 0.819 33 A HN 0.416 nan 8.150 nan 0.000 0.442 34 E N -0.703 119.499 120.200 0.003 0.000 2.058 34 E HA -0.226 4.128 4.350 0.006 0.000 0.194 34 E C 2.311 178.911 176.600 0.001 0.000 0.997 34 E CA 1.352 57.754 56.400 0.002 0.000 0.801 34 E CB -0.213 29.483 29.700 -0.007 0.000 0.746 34 E HN 0.597 nan 8.360 nan 0.000 0.450 35 R N 0.837 121.325 120.500 -0.021 0.000 2.083 35 R HA -0.253 4.091 4.340 0.006 0.000 0.237 35 R C 2.364 178.674 176.300 0.016 0.000 1.137 35 R CA 1.860 57.945 56.100 -0.024 0.000 0.951 35 R CB -0.077 30.179 30.300 -0.073 0.000 0.851 35 R HN 0.047 nan 8.270 nan 0.000 0.434 36 Q N 1.019 120.826 119.800 0.012 0.000 2.079 36 Q HA -0.163 4.180 4.340 0.006 0.000 0.200 36 Q C 1.881 177.898 176.000 0.029 0.000 0.974 36 Q CA 2.014 57.830 55.803 0.022 0.000 0.840 36 Q CB -0.110 28.637 28.738 0.016 0.000 0.898 36 Q HN 0.297 nan 8.270 nan 0.000 0.430 37 K N -0.759 119.656 120.400 0.025 0.000 2.063 37 K HA -0.173 4.151 4.320 0.006 0.000 0.208 37 K C 1.845 178.467 176.600 0.037 0.000 1.048 37 K CA 1.308 57.611 56.287 0.027 0.000 0.928 37 K CB -0.226 32.288 32.500 0.023 0.000 0.713 37 K HN 0.250 nan 8.250 nan 0.000 0.442 38 L N 0.892 122.144 121.223 0.049 0.000 2.056 38 L HA -0.121 4.222 4.340 0.006 0.000 0.207 38 L C 1.955 178.869 176.870 0.073 0.000 1.078 38 L CA 1.280 56.161 54.840 0.069 0.000 0.749 38 L CB -0.463 41.659 42.059 0.106 0.000 0.901 38 L HN 0.162 nan 8.230 nan 0.000 0.433 39 L N -0.552 120.718 121.223 0.078 0.000 2.042 39 L HA -0.235 4.108 4.340 0.006 0.000 0.210 39 L C 2.155 179.058 176.870 0.055 0.000 1.076 39 L CA 1.622 56.507 54.840 0.075 0.000 0.749 39 L CB -1.121 40.982 42.059 0.072 0.000 0.893 39 L HN 0.274 nan 8.230 nan 0.000 0.432 40 D N -1.226 119.200 120.400 0.044 0.000 2.218 40 D HA -0.124 4.520 4.640 0.006 0.000 0.204 40 D C 2.266 178.585 176.300 0.032 0.000 0.976 40 D CA 1.411 55.432 54.000 0.034 0.000 0.853 40 D CB -0.071 40.745 40.800 0.027 0.000 0.939 40 D HN 0.444 nan 8.370 nan 0.000 0.481 41 S N -0.879 114.841 115.700 0.034 0.000 2.558 41 S HA 0.238 4.712 4.470 0.006 0.000 0.217 41 S C 1.047 175.668 174.600 0.034 0.000 0.975 41 S CA 0.144 58.361 58.200 0.028 0.000 0.912 41 S CB 0.499 63.712 63.200 0.023 0.000 0.776 41 S HN 0.159 nan 8.310 nan 0.000 0.526 42 G N -0.012 108.816 108.800 0.047 0.000 3.108 42 G HA2 0.601 4.565 3.960 0.006 0.000 0.268 42 G HA3 0.601 4.565 3.960 0.006 0.000 0.268 42 G C 0.088 175.032 174.900 0.074 0.000 1.361 42 G CA -0.184 44.956 45.100 0.066 0.000 1.047 42 G HN 0.112 nan 8.290 nan 0.000 0.540 43 V N -0.784 119.192 119.914 0.103 0.000 3.405 43 V HA 0.208 4.332 4.120 0.006 0.000 0.211 43 V C 1.301 177.463 176.094 0.113 0.000 1.151 43 V CA 0.832 63.183 62.300 0.086 0.000 1.323 43 V CB -0.328 31.532 31.823 0.062 0.000 1.357 43 V HN 0.590 nan 8.190 nan 0.000 0.506 44 T N 2.011 116.667 114.554 0.170 0.000 2.870 44 T HA 0.121 4.475 4.350 0.006 0.000 0.300 44 T C -0.329 174.532 174.700 0.269 0.000 0.989 44 T CA 0.139 62.365 62.100 0.210 0.000 1.139 44 T CB 0.487 69.470 68.868 0.192 0.000 0.920 44 T HN 0.380 nan 8.240 nan 0.000 0.537 45 D N 4.274 124.776 120.400 0.169 0.000 2.338 45 D HA 0.117 4.761 4.640 0.006 0.000 0.255 45 D C -1.191 175.137 176.300 0.047 0.000 1.237 45 D CA -2.266 51.795 54.000 0.103 0.000 0.883 45 D CB 1.243 42.117 40.800 0.124 0.000 1.087 45 D HN 0.164 nan 8.370 nan 0.000 0.485 46 P HA -0.050 nan 4.420 nan 0.000 0.230 46 P C 0.695 177.735 177.300 -0.434 0.000 1.158 46 P CA 0.519 63.309 63.100 -0.518 0.000 0.769 46 P CB -0.041 30.886 31.700 -1.289 0.000 0.807 47 F N -0.121 119.826 119.950 -0.005 0.000 2.765 47 F HA 0.381 4.911 4.527 0.006 0.000 0.302 47 F C 1.548 177.362 175.800 0.022 0.000 1.111 47 F CA -0.020 57.982 58.000 0.003 0.000 1.359 47 F CB -0.295 38.691 39.000 -0.023 0.000 1.097 47 F HN -0.088 nan 8.300 nan 0.000 0.577 48 A N 0.515 123.424 122.820 0.148 0.000 2.992 48 A HA 0.401 4.725 4.320 0.006 0.000 0.263 48 A C -0.079 177.539 177.584 0.058 0.000 0.928 48 A CA -0.290 51.807 52.037 0.100 0.000 1.061 48 A CB -0.407 18.649 19.000 0.094 0.000 1.173 48 A HN 0.014 nan 8.150 nan 0.000 0.482 49 I N 1.331 121.926 120.570 0.042 0.000 2.471 49 I HA 0.228 4.402 4.170 0.006 0.000 0.286 49 I C -0.237 175.835 176.117 -0.075 0.000 1.079 49 I CA 0.205 61.477 61.300 -0.046 0.000 1.398 49 I CB 1.071 38.980 38.000 -0.152 0.000 1.403 49 I HN 0.050 nan 8.210 nan 0.000 0.530 50 V N 7.722 127.583 119.914 -0.087 0.000 2.540 50 V HA 0.377 4.501 4.120 0.006 0.000 0.302 50 V C -0.071 175.967 176.094 -0.093 0.000 1.035 50 V CA -0.739 61.520 62.300 -0.068 0.000 0.873 50 V CB 1.955 33.757 31.823 -0.034 0.000 0.992 50 V HN 0.563 nan 8.190 nan 0.000 0.428 51 M N 3.614 123.169 119.600 -0.075 0.000 2.061 51 M HA 0.309 4.793 4.480 0.006 0.000 0.346 51 M C 1.014 177.296 176.300 -0.030 0.000 1.112 51 M CA -0.078 55.184 55.300 -0.064 0.000 1.021 51 M CB 0.856 33.428 32.600 -0.048 0.000 1.530 51 M HN 0.819 nan 8.290 nan 0.000 0.437 52 E N 2.044 122.225 120.200 -0.031 0.000 2.122 52 E HA -0.004 4.349 4.350 0.006 0.000 0.190 52 E C -0.248 176.348 176.600 -0.006 0.000 0.977 52 E CA 0.835 57.224 56.400 -0.018 0.000 0.820 52 E CB 0.440 30.127 29.700 -0.022 0.000 0.770 52 E HN 0.716 nan 8.360 nan 0.000 0.462 53 Q N -0.048 119.748 119.800 -0.008 0.000 2.456 53 Q HA 0.623 4.966 4.340 0.006 0.000 0.283 53 Q C -1.701 174.301 176.000 0.002 0.000 1.084 53 Q CA -1.089 54.714 55.803 0.000 0.000 0.801 53 Q CB 3.293 32.024 28.738 -0.011 0.000 1.434 53 Q HN 0.012 nan 8.270 nan 0.000 0.419 54 V N 1.511 121.431 119.914 0.010 0.000 2.686 54 V HA 0.313 4.437 4.120 0.006 0.000 0.306 54 V C -0.083 175.950 176.094 -0.102 0.000 1.065 54 V CA -0.745 61.552 62.300 -0.005 0.000 0.894 54 V CB 1.835 33.725 31.823 0.112 0.000 1.004 54 V HN 0.712 nan 8.190 nan 0.000 0.424 55 K N 1.854 122.157 120.400 -0.161 0.000 2.276 55 K HA 0.316 4.640 4.320 0.006 0.000 0.198 55 K C 0.674 177.008 176.600 -0.444 0.000 1.052 55 K CA 0.968 57.117 56.287 -0.231 0.000 0.984 55 K CB 0.731 33.145 32.500 -0.144 0.000 0.836 55 K HN 0.864 nan 8.250 nan 0.000 0.490 56 S N -1.268 114.149 115.700 -0.471 0.000 2.669 56 S HA 0.284 4.758 4.470 0.006 0.000 0.266 56 S C -2.752 171.713 174.600 -0.225 0.000 1.149 56 S CA -0.907 56.971 58.200 -0.538 0.000 0.842 56 S CB 1.494 64.531 63.200 -0.271 0.000 1.160 56 S HN -0.272 nan 8.310 nan 0.000 0.487 57 P HA 0.050 nan 4.420 nan 0.000 0.225 57 P C 1.140 178.412 177.300 -0.047 0.000 1.148 57 P CA 1.764 64.907 63.100 0.072 0.000 0.779 57 P CB -0.169 31.565 31.700 0.057 0.000 0.780 58 T N -5.509 108.983 114.554 -0.104 0.000 3.044 58 T HA 0.211 4.565 4.350 0.006 0.000 0.260 58 T C 0.257 174.960 174.700 0.004 0.000 1.019 58 T CA -0.261 61.774 62.100 -0.108 0.000 0.921 58 T CB 0.141 68.888 68.868 -0.202 0.000 1.053 58 T HN -0.007 nan 8.240 nan 0.000 0.533 59 E N 0.052 120.239 120.200 -0.023 0.000 2.290 59 E HA 0.655 5.009 4.350 0.006 0.000 0.274 59 E C -1.620 174.964 176.600 -0.028 0.000 0.889 59 E CA -0.807 55.585 56.400 -0.014 0.000 0.760 59 E CB 2.035 31.717 29.700 -0.031 0.000 1.206 59 E HN 0.404 nan 8.360 nan 0.000 0.419 60 A N 2.562 125.374 122.820 -0.014 0.000 2.593 60 A HA 0.615 4.938 4.320 0.006 0.000 0.290 60 A C -1.395 176.169 177.584 -0.033 0.000 1.126 60 A CA -0.616 51.407 52.037 -0.023 0.000 0.695 60 A CB 1.596 20.589 19.000 -0.013 0.000 1.290 60 A HN 0.323 nan 8.150 nan 0.000 0.414 61 V N 1.324 121.216 119.914 -0.036 0.000 2.406 61 V HA 0.434 4.558 4.120 0.006 0.000 0.272 61 V C -0.416 175.643 176.094 -0.058 0.000 1.043 61 V CA 0.201 62.475 62.300 -0.043 0.000 0.915 61 V CB 0.483 32.285 31.823 -0.035 0.000 0.988 61 V HN 0.560 nan 8.190 nan 0.000 0.466 62 I N 5.169 125.695 120.570 -0.073 0.000 2.499 62 I HA 0.487 4.661 4.170 0.006 0.000 0.288 62 I C 0.415 176.480 176.117 -0.087 0.000 1.048 62 I CA -0.950 60.291 61.300 -0.099 0.000 1.062 62 I CB 1.834 39.742 38.000 -0.153 0.000 1.238 62 I HN 0.582 nan 8.210 nan 0.000 0.426 63 R N 3.985 124.440 120.500 -0.075 0.000 3.405 63 R HA -0.225 4.119 4.340 0.006 0.000 0.258 63 R C 0.990 177.259 176.300 -0.052 0.000 1.030 63 R CA 0.683 56.747 56.100 -0.060 0.000 0.691 63 R CB -1.834 28.424 30.300 -0.070 0.000 1.093 63 R HN 1.199 nan 8.270 nan 0.000 0.448 64 G N -0.496 108.277 108.800 -0.046 0.000 2.184 64 G HA2 -0.417 3.547 3.960 0.006 0.000 0.264 64 G HA3 -0.417 3.547 3.960 0.006 0.000 0.264 64 G C 0.069 174.945 174.900 -0.040 0.000 0.975 64 G CA 0.813 45.891 45.100 -0.038 0.000 0.642 64 G HN 0.477 nan 8.290 nan 0.000 0.536 65 K N 0.763 121.133 120.400 -0.049 0.000 2.270 65 K HA 0.459 4.783 4.320 0.006 0.000 0.255 65 K C -0.822 175.750 176.600 -0.046 0.000 0.936 65 K CA -0.924 55.334 56.287 -0.049 0.000 0.809 65 K CB 0.818 33.282 32.500 -0.059 0.000 1.131 65 K HN -0.023 nan 8.250 nan 0.000 0.427 66 D N 2.650 123.027 120.400 -0.038 0.000 2.472 66 D HA 0.049 4.692 4.640 0.006 0.000 0.248 66 D C -0.749 175.533 176.300 -0.031 0.000 1.174 66 D CA 0.769 54.750 54.000 -0.032 0.000 0.883 66 D CB 0.981 41.765 40.800 -0.027 0.000 1.149 66 D HN 0.382 nan 8.370 nan 0.000 0.488 67 T N 2.807 117.346 114.554 -0.024 0.000 2.881 67 T HA 0.402 4.756 4.350 0.006 0.000 0.290 67 T C 0.651 175.364 174.700 0.022 0.000 1.000 67 T CA -0.630 61.463 62.100 -0.012 0.000 0.978 67 T CB 1.053 69.906 68.868 -0.025 0.000 0.997 67 T HN 0.152 nan 8.240 nan 0.000 0.443 68 I N 3.430 124.023 120.570 0.038 0.000 2.533 68 I HA 0.170 4.344 4.170 0.006 0.000 0.284 68 I C 0.001 176.199 176.117 0.134 0.000 1.109 68 I CA -0.319 61.032 61.300 0.086 0.000 1.412 68 I CB 0.486 38.532 38.000 0.076 0.000 1.396 68 I HN 0.361 nan 8.210 nan 0.000 0.543 69 L N 7.587 128.918 121.223 0.181 0.000 2.265 69 L HA 0.221 4.564 4.340 0.006 0.000 0.288 69 L C 0.219 177.243 176.870 0.255 0.000 1.058 69 L CA -0.151 54.820 54.840 0.218 0.000 0.809 69 L CB 1.084 43.239 42.059 0.161 0.000 1.179 69 L HN 0.566 nan 8.230 nan 0.000 0.429 70 L N 2.792 124.106 121.223 0.152 0.000 3.429 70 L HA 0.400 4.743 4.340 0.006 0.000 0.311 70 L C 0.875 177.712 176.870 -0.056 0.000 1.274 70 L CA 0.408 55.299 54.840 0.085 0.000 1.037 70 L CB 0.863 42.938 42.059 0.026 0.000 1.433 70 L HN 0.566 nan 8.230 nan 0.000 0.614 71 G N -0.740 107.981 108.800 -0.132 0.000 3.863 71 G HA2 0.340 4.304 3.960 0.006 0.000 0.290 71 G HA3 0.340 4.304 3.960 0.006 0.000 0.290 71 G C 0.156 174.936 174.900 -0.199 0.000 1.018 71 G CA 0.633 45.543 45.100 -0.318 0.000 0.824 71 G HN 0.318 nan 8.290 nan 0.000 0.507 72 T N -3.484 110.981 114.554 -0.149 0.000 2.930 72 T HA 0.505 4.859 4.350 0.006 0.000 0.290 72 T C -0.377 174.149 174.700 -0.290 0.000 1.052 72 T CA -0.792 61.209 62.100 -0.165 0.000 1.017 72 T CB 1.935 70.812 68.868 0.015 0.000 1.137 72 T HN -0.050 nan 8.240 nan 0.000 0.511 73 Y N 1.069 121.306 120.300 -0.106 0.000 2.811 73 Y HA 0.403 4.957 4.550 0.006 0.000 0.330 73 Y C 1.136 176.793 175.900 -0.404 0.000 1.081 73 Y CA -1.259 56.633 58.100 -0.347 0.000 1.408 73 Y CB -0.424 37.905 38.460 -0.219 0.000 1.235 73 Y HN 0.614 nan 8.280 nan 0.000 0.529 74 N N 0.027 118.658 118.700 -0.114 0.000 3.250 74 N HA -0.015 4.729 4.740 0.006 0.000 0.307 74 N C 0.677 176.190 175.510 0.006 0.000 1.355 74 N CA 0.070 53.105 53.050 -0.024 0.000 1.192 74 N CB -0.379 38.111 38.487 0.004 0.000 1.478 74 N HN 0.204 nan 8.380 nan 0.000 0.543 75 Y N 0.213 120.568 120.300 0.091 0.000 2.151 75 Y HA -0.119 4.435 4.550 0.007 0.000 0.284 75 Y C 1.817 177.642 175.900 -0.125 0.000 1.166 75 Y CA 1.235 59.303 58.100 -0.054 0.000 1.163 75 Y CB 0.075 38.499 38.460 -0.061 0.000 0.974 75 Y HN 0.364 nan 8.280 nan 0.000 0.511 76 M N -1.089 118.597 119.600 0.142 0.000 2.356 76 M HA 0.321 4.805 4.480 0.006 0.000 0.262 76 M C 1.202 177.535 176.300 0.055 0.000 1.097 76 M CA 0.597 55.945 55.300 0.081 0.000 0.991 76 M CB -0.544 32.143 32.600 0.145 0.000 1.450 76 M HN 0.358 nan 8.290 nan 0.000 0.495 77 G N 1.708 110.535 108.800 0.045 0.000 2.323 77 G HA2 -0.253 3.710 3.960 0.006 0.000 0.292 77 G HA3 -0.253 3.710 3.960 0.006 0.000 0.292 77 G C 0.691 175.627 174.900 0.060 0.000 1.040 77 G CA 0.241 45.364 45.100 0.039 0.000 0.942 77 G HN 0.343 nan 8.290 nan 0.000 0.506 78 M N 0.351 119.981 119.600 0.050 0.000 2.541 78 M HA 0.019 4.502 4.480 0.006 0.000 0.252 78 M C 2.645 178.943 176.300 -0.003 0.000 1.125 78 M CA 1.763 57.080 55.300 0.028 0.000 1.091 78 M CB -1.275 31.335 32.600 0.017 0.000 1.420 78 M HN 0.568 nan 8.290 nan 0.000 0.486 79 T N -2.263 112.282 114.554 -0.014 0.000 2.962 79 T HA -0.078 4.276 4.350 0.006 0.000 0.270 79 T C 1.137 175.626 174.700 -0.351 0.000 1.088 79 T CA 0.938 62.940 62.100 -0.163 0.000 1.127 79 T CB -0.437 68.323 68.868 -0.180 0.000 0.883 79 T HN 0.248 nan 8.240 nan 0.000 0.493 80 F N 1.376 121.320 119.950 -0.010 0.000 2.698 80 F HA 0.373 4.903 4.527 0.006 0.000 0.304 80 F C 0.747 176.541 175.800 -0.010 0.000 1.108 80 F CA -1.526 56.468 58.000 -0.010 0.000 1.263 80 F CB 0.285 39.277 39.000 -0.013 0.000 1.013 80 F HN 0.151 nan 8.300 nan 0.000 0.532 81 D N 3.342 123.797 120.400 0.091 0.000 2.458 81 D HA -0.012 4.632 4.640 0.006 0.000 0.243 81 D C -1.558 174.768 176.300 0.043 0.000 1.146 81 D CA -1.148 52.887 54.000 0.059 0.000 0.877 81 D CB 1.714 42.529 40.800 0.025 0.000 1.176 81 D HN 0.051 nan 8.370 nan 0.000 0.461 82 P HA -0.105 nan 4.420 nan 0.000 0.219 82 P C 0.648 177.957 177.300 0.016 0.000 1.150 82 P CA 0.783 63.905 63.100 0.038 0.000 0.814 82 P CB 0.473 32.195 31.700 0.036 0.000 0.787 83 D N -0.177 120.228 120.400 0.008 0.000 2.149 83 D HA -0.071 4.572 4.640 0.006 0.000 0.201 83 D C 2.144 178.434 176.300 -0.017 0.000 0.972 83 D CA 0.858 54.857 54.000 -0.003 0.000 0.835 83 D CB -0.444 40.353 40.800 -0.004 0.000 0.966 83 D HN 0.021 nan 8.370 nan 0.000 0.476 84 V N 2.022 121.922 119.914 -0.024 0.000 2.261 84 V HA -0.218 3.905 4.120 0.006 0.000 0.246 84 V C 2.547 178.611 176.094 -0.050 0.000 1.047 84 V CA 1.037 63.309 62.300 -0.047 0.000 1.015 84 V CB -0.263 31.526 31.823 -0.056 0.000 0.642 84 V HN 0.150 nan 8.190 nan 0.000 0.446 85 I N 0.717 121.262 120.570 -0.041 0.000 2.163 85 I HA -0.236 3.938 4.170 0.006 0.000 0.243 85 I C 2.753 178.856 176.117 -0.024 0.000 1.085 85 I CA 2.049 63.325 61.300 -0.041 0.000 1.347 85 I CB -1.754 36.235 38.000 -0.018 0.000 1.044 85 I HN 0.317 nan 8.210 nan 0.000 0.408 86 A N 0.942 123.756 122.820 -0.010 0.000 1.908 86 A HA -0.163 4.161 4.320 0.006 0.000 0.218 86 A C 2.569 180.147 177.584 -0.010 0.000 1.181 86 A CA 2.263 54.297 52.037 -0.005 0.000 0.627 86 A CB -0.834 18.167 19.000 0.002 0.000 0.818 86 A HN 0.440 nan 8.150 nan 0.000 0.445 87 A N -0.623 122.186 122.820 -0.019 0.000 1.930 87 A HA 0.151 4.475 4.320 0.006 0.000 0.217 87 A C 2.404 179.971 177.584 -0.028 0.000 1.175 87 A CA 1.866 53.889 52.037 -0.023 0.000 0.627 87 A CB -1.331 17.645 19.000 -0.039 0.000 0.815 87 A HN 0.731 nan 8.150 nan 0.000 0.443 88 G N -0.299 108.478 108.800 -0.038 0.000 2.418 88 G HA2 -0.223 3.741 3.960 0.006 0.000 0.217 88 G HA3 -0.223 3.741 3.960 0.006 0.000 0.217 88 G C 1.694 176.582 174.900 -0.020 0.000 1.158 88 G CA 1.086 46.163 45.100 -0.038 0.000 0.771 88 G HN 0.560 nan 8.290 nan 0.000 0.545 89 K N 0.114 120.505 120.400 -0.015 0.000 2.057 89 K HA -0.061 4.263 4.320 0.006 0.000 0.206 89 K C 2.380 178.982 176.600 0.002 0.000 1.050 89 K CA 1.235 57.518 56.287 -0.006 0.000 0.935 89 K CB -0.160 32.337 32.500 -0.003 0.000 0.715 89 K HN 0.457 nan 8.250 nan 0.000 0.439 90 E N 0.803 121.007 120.200 0.006 0.000 2.077 90 E HA -0.199 4.155 4.350 0.006 0.000 0.193 90 E C 1.902 178.529 176.600 0.045 0.000 0.989 90 E CA 1.075 57.486 56.400 0.019 0.000 0.800 90 E CB -0.026 29.688 29.700 0.023 0.000 0.746 90 E HN 0.304 nan 8.360 nan 0.000 0.452 91 A N 1.041 123.889 122.820 0.047 0.000 1.902 91 A HA -0.134 4.189 4.320 0.006 0.000 0.217 91 A C 2.205 179.838 177.584 0.080 0.000 1.181 91 A CA 1.015 53.105 52.037 0.088 0.000 0.623 91 A CB -0.653 18.340 19.000 -0.013 0.000 0.818 91 A HN 0.334 nan 8.150 nan 0.000 0.443 92 L N -0.786 120.454 121.223 0.029 0.000 2.012 92 L HA -0.239 4.104 4.340 0.006 0.000 0.210 92 L C 2.715 179.587 176.870 0.003 0.000 1.073 92 L CA 1.963 56.813 54.840 0.017 0.000 0.748 92 L CB -0.349 41.714 42.059 0.007 0.000 0.891 92 L HN 0.560 nan 8.230 nan 0.000 0.431 93 E N 0.458 120.654 120.200 -0.005 0.000 2.051 93 E HA -0.226 4.128 4.350 0.006 0.000 0.192 93 E C 2.072 178.623 176.600 -0.081 0.000 0.991 93 E CA 1.661 58.042 56.400 -0.031 0.000 0.799 93 E CB 0.054 29.739 29.700 -0.025 0.000 0.748 93 E HN 0.265 nan 8.360 nan 0.000 0.449 94 K N -1.598 118.739 120.400 -0.105 0.000 2.211 94 K HA 0.050 4.374 4.320 0.006 0.000 0.201 94 K C 1.088 177.315 176.600 -0.622 0.000 1.052 94 K CA 0.828 56.918 56.287 -0.327 0.000 0.973 94 K CB 0.150 32.455 32.500 -0.326 0.000 0.766 94 K HN 0.168 nan 8.250 nan 0.000 0.466 95 F N -0.309 119.493 119.950 -0.247 0.000 2.767 95 F HA 0.252 4.783 4.527 0.007 0.000 0.323 95 F C 0.935 176.580 175.800 -0.259 0.000 1.091 95 F CA 0.123 57.854 58.000 -0.447 0.000 1.192 95 F CB 1.348 39.862 39.000 -0.809 0.000 1.056 95 F HN 0.078 nan 8.300 nan 0.000 0.571 96 G N 0.819 109.623 108.800 0.006 0.000 2.660 96 G HA2 -0.232 3.732 3.960 0.006 0.000 0.247 96 G HA3 -0.232 3.732 3.960 0.006 0.000 0.247 96 G C 0.733 175.664 174.900 0.051 0.000 1.328 96 G CA -0.120 44.999 45.100 0.032 0.000 0.884 96 G HN 0.382 nan 8.290 nan 0.000 0.531 97 S N -0.886 114.843 115.700 0.049 0.000 2.501 97 S HA 0.528 5.002 4.470 0.006 0.000 0.220 97 S C 1.287 175.917 174.600 0.051 0.000 0.997 97 S CA 1.398 59.623 58.200 0.042 0.000 0.919 97 S CB 0.398 63.617 63.200 0.031 0.000 0.778 97 S HN 2.291 nan 8.310 nan 0.000 0.523 98 G N 0.408 109.248 108.800 0.065 0.000 2.911 98 G HA2 0.605 4.569 3.960 0.006 0.000 0.299 98 G HA3 0.605 4.569 3.960 0.006 0.000 0.299 98 G C -0.909 174.006 174.900 0.027 0.000 1.283 98 G CA -0.090 45.036 45.100 0.044 0.000 0.805 98 G HN 0.504 nan 8.290 nan 0.000 0.548 99 T N -3.400 111.106 114.554 -0.079 0.000 2.888 99 T HA 0.473 4.826 4.350 0.006 0.000 0.288 99 T C 0.145 174.670 174.700 -0.291 0.000 1.063 99 T CA -0.553 61.369 62.100 -0.298 0.000 1.010 99 T CB 1.482 70.214 68.868 -0.226 0.000 1.214 99 T HN 0.297 nan 8.240 nan 0.000 0.533 100 Y N 0.677 120.847 120.300 -0.217 0.000 2.516 100 Y HA 0.465 5.019 4.550 0.006 0.000 0.291 100 Y C 1.915 177.739 175.900 -0.128 0.000 1.131 100 Y CA 0.596 58.597 58.100 -0.165 0.000 1.281 100 Y CB -0.538 37.788 38.460 -0.224 0.000 1.013 100 Y HN 1.266 nan 8.280 nan 0.000 0.554 101 G N -1.069 107.716 108.800 -0.026 0.000 2.247 101 G HA2 -0.076 3.888 3.960 0.006 0.000 0.229 101 G HA3 -0.076 3.888 3.960 0.006 0.000 0.229 101 G C -0.920 173.907 174.900 -0.121 0.000 1.345 101 G CA -0.502 44.568 45.100 -0.050 0.000 1.100 101 G HN 0.102 nan 8.290 nan 0.000 0.473 102 S N 0.076 115.697 115.700 -0.133 0.000 2.549 102 S HA 0.277 4.750 4.470 0.006 0.000 0.283 102 S C 1.845 176.299 174.600 -0.243 0.000 1.320 102 S CA 0.720 58.789 58.200 -0.219 0.000 1.058 102 S CB 0.726 63.794 63.200 -0.221 0.000 0.882 102 S HN 0.654 nan 8.310 nan 0.000 0.498 103 R N 3.230 123.528 120.500 -0.337 0.000 2.096 103 R HA -0.117 4.227 4.340 0.006 0.000 0.240 103 R C 2.265 178.446 176.300 -0.198 0.000 1.139 103 R CA 2.019 57.942 56.100 -0.295 0.000 0.952 103 R CB -0.269 29.823 30.300 -0.348 0.000 0.854 103 R HN 0.681 nan 8.270 nan 0.000 0.436 104 M N 0.197 119.667 119.600 -0.216 0.000 2.175 104 M HA -0.117 4.366 4.480 0.006 0.000 0.264 104 M C 2.196 178.421 176.300 -0.124 0.000 1.063 104 M CA 1.607 56.823 55.300 -0.140 0.000 1.119 104 M CB -0.376 32.136 32.600 -0.146 0.000 1.377 104 M HN 0.202 nan 8.290 nan 0.000 0.415 105 L N -1.243 119.893 121.223 -0.144 0.000 2.316 105 L HA -0.030 4.313 4.340 0.006 0.000 0.207 105 L C 0.996 177.814 176.870 -0.086 0.000 1.070 105 L CA 0.822 55.599 54.840 -0.105 0.000 0.820 105 L CB -0.378 41.620 42.059 -0.102 0.000 0.992 105 L HN 0.319 nan 8.230 nan 0.000 0.466 106 N N -0.535 118.108 118.700 -0.094 0.000 2.184 106 N HA 0.298 5.041 4.740 0.006 0.000 0.206 106 N C 0.372 175.830 175.510 -0.086 0.000 1.151 106 N CA 0.435 53.438 53.050 -0.078 0.000 0.878 106 N CB 1.239 39.700 38.487 -0.043 0.000 1.014 106 N HN 0.283 nan 8.380 nan 0.000 0.512 107 G N -0.103 108.643 108.800 -0.089 0.000 2.795 107 G HA2 -0.109 3.855 3.960 0.006 0.000 0.664 107 G HA3 -0.109 3.855 3.960 0.006 0.000 0.664 107 G C -0.619 174.239 174.900 -0.070 0.000 1.381 107 G CA -0.272 44.785 45.100 -0.072 0.000 0.853 107 G HN 0.163 nan 8.290 nan 0.000 0.545 108 T N -0.866 113.645 114.554 -0.070 0.000 2.843 108 T HA 0.666 5.019 4.350 0.006 0.000 0.302 108 T C -0.395 174.239 174.700 -0.110 0.000 1.232 108 T CA -0.447 61.536 62.100 -0.195 0.000 1.009 108 T CB 0.770 69.502 68.868 -0.228 0.000 1.254 108 T HN 0.911 nan 8.240 nan 0.000 0.504 109 F N 2.020 121.995 119.950 0.042 0.000 2.440 109 F HA 0.283 4.814 4.527 0.006 0.000 0.323 109 F C 1.998 177.784 175.800 -0.024 0.000 1.192 109 F CA -0.184 57.802 58.000 -0.023 0.000 1.252 109 F CB 0.221 39.026 39.000 -0.326 0.000 1.214 109 F HN 0.841 nan 8.300 nan 0.000 0.578 110 H N -1.149 118.052 119.070 0.218 0.000 2.518 110 H HA -0.099 4.461 4.556 0.006 0.000 0.289 110 H C 1.319 176.688 175.328 0.069 0.000 1.051 110 H CA 1.139 57.259 56.048 0.121 0.000 1.280 110 H CB -0.636 29.189 29.762 0.105 0.000 1.380 110 H HN 0.562 nan 8.280 nan 0.000 0.566 111 D N 0.618 120.885 120.400 -0.222 0.000 2.182 111 D HA -0.250 4.394 4.640 0.006 0.000 0.201 111 D C 1.455 177.718 176.300 -0.062 0.000 0.986 111 D CA 1.593 55.482 54.000 -0.185 0.000 0.847 111 D CB -0.718 39.887 40.800 -0.325 0.000 0.942 111 D HN 0.567 nan 8.370 nan 0.000 0.467 112 H N -1.052 118.011 119.070 -0.011 0.000 2.357 112 H HA 0.087 4.646 4.556 0.006 0.000 0.301 112 H C 1.863 177.229 175.328 0.063 0.000 1.082 112 H CA 1.534 57.603 56.048 0.034 0.000 1.342 112 H CB -0.100 29.677 29.762 0.024 0.000 1.389 112 H HN 0.017 nan 8.280 nan 0.000 0.511 113 M N 0.354 120.061 119.600 0.179 0.000 2.117 113 M HA -0.134 4.350 4.480 0.006 0.000 0.262 113 M C 1.840 178.200 176.300 0.101 0.000 1.065 113 M CA 1.560 56.941 55.300 0.135 0.000 1.114 113 M CB -0.204 32.477 32.600 0.134 0.000 1.361 113 M HN 0.298 nan 8.290 nan 0.000 0.408 114 E N -1.381 118.867 120.200 0.081 0.000 2.106 114 E HA -0.156 4.198 4.350 0.006 0.000 0.192 114 E C 2.094 178.704 176.600 0.018 0.000 0.984 114 E CA 1.268 57.698 56.400 0.050 0.000 0.806 114 E CB -0.280 29.445 29.700 0.041 0.000 0.750 114 E HN 0.307 nan 8.360 nan 0.000 0.458 115 V N 1.236 121.145 119.914 -0.009 0.000 2.548 115 V HA -0.217 3.906 4.120 0.006 0.000 0.249 115 V C 1.712 177.837 176.094 0.052 0.000 1.055 115 V CA 1.766 64.055 62.300 -0.018 0.000 1.065 115 V CB -0.115 31.678 31.823 -0.050 0.000 0.681 115 V HN 0.212 nan 8.190 nan 0.000 0.462 116 E N -0.592 119.663 120.200 0.092 0.000 2.110 116 E HA -0.289 4.065 4.350 0.006 0.000 0.193 116 E C 2.172 178.836 176.600 0.107 0.000 0.988 116 E CA 1.418 57.892 56.400 0.124 0.000 0.804 116 E CB -0.104 29.682 29.700 0.144 0.000 0.745 116 E HN 0.565 nan 8.360 nan 0.000 0.458 117 Q N 0.930 120.782 119.800 0.087 0.000 2.084 117 Q HA -0.120 4.224 4.340 0.006 0.000 0.202 117 Q C 1.953 177.997 176.000 0.073 0.000 0.978 117 Q CA 1.842 57.693 55.803 0.080 0.000 0.844 117 Q CB -0.369 28.409 28.738 0.067 0.000 0.898 117 Q HN 0.241 nan 8.270 nan 0.000 0.426 118 A N 0.088 122.938 122.820 0.049 0.000 1.908 118 A HA -0.155 4.169 4.320 0.006 0.000 0.218 118 A C 2.126 179.754 177.584 0.074 0.000 1.181 118 A CA 1.540 53.600 52.037 0.038 0.000 0.627 118 A CB -0.788 18.200 19.000 -0.020 0.000 0.818 118 A HN 0.456 nan 8.150 nan 0.000 0.445 119 L N -1.212 120.050 121.223 0.066 0.000 2.056 119 L HA -0.168 4.175 4.340 0.006 0.000 0.207 119 L C 2.857 179.881 176.870 0.258 0.000 1.078 119 L CA 1.348 56.261 54.840 0.122 0.000 0.749 119 L CB -0.468 41.601 42.059 0.016 0.000 0.901 119 L HN 0.339 nan 8.230 nan 0.000 0.433 120 R N 0.003 120.614 120.500 0.185 0.000 2.091 120 R HA -0.172 4.172 4.340 0.006 0.000 0.238 120 R C 1.866 178.260 176.300 0.158 0.000 1.136 120 R CA 1.631 57.837 56.100 0.176 0.000 0.959 120 R CB -0.447 29.931 30.300 0.130 0.000 0.856 120 R HN 0.406 nan 8.270 nan 0.000 0.437 121 D N 0.012 120.487 120.400 0.125 0.000 2.144 121 D HA -0.152 4.492 4.640 0.006 0.000 0.200 121 D C 1.584 177.921 176.300 0.061 0.000 0.978 121 D CA 0.927 54.975 54.000 0.080 0.000 0.833 121 D CB -0.272 40.564 40.800 0.060 0.000 0.961 121 D HN 0.106 nan 8.370 nan 0.000 0.470 122 F N 0.135 120.047 119.950 -0.064 0.000 2.113 122 F HA -0.222 4.308 4.527 0.006 0.000 0.297 122 F C 1.730 177.363 175.800 -0.279 0.000 1.103 122 F CA 1.352 59.224 58.000 -0.214 0.000 1.248 122 F CB -0.085 38.709 39.000 -0.344 0.000 0.999 122 F HN -0.078 nan 8.300 nan 0.000 0.475 123 Y N 0.078 120.530 120.300 0.254 0.000 2.482 123 Y HA 0.284 4.837 4.550 0.005 0.000 0.270 123 Y C 1.706 177.669 175.900 0.106 0.000 1.152 123 Y CA 0.286 58.515 58.100 0.215 0.000 1.292 123 Y CB -0.216 38.407 38.460 0.271 0.000 1.070 123 Y HN 0.128 nan 8.280 nan 0.000 0.528 124 G N 1.751 110.647 108.800 0.159 0.000 2.295 124 G HA2 -0.281 3.682 3.960 0.006 0.000 0.287 124 G HA3 -0.281 3.682 3.960 0.006 0.000 0.287 124 G C 0.155 175.120 174.900 0.107 0.000 1.055 124 G CA 0.573 45.732 45.100 0.098 0.000 0.922 124 G HN 0.438 nan 8.290 nan 0.000 0.503 125 T N -3.920 110.712 114.554 0.131 0.000 2.950 125 T HA 0.697 5.051 4.350 0.006 0.000 0.288 125 T C 1.484 176.225 174.700 0.068 0.000 1.035 125 T CA 0.543 62.689 62.100 0.078 0.000 1.028 125 T CB 1.758 70.661 68.868 0.058 0.000 1.109 125 T HN 0.825 nan 8.240 nan 0.000 0.514 126 T N -1.938 112.639 114.554 0.039 0.000 3.067 126 T HA 0.330 4.684 4.350 0.006 0.000 0.261 126 T C 0.964 175.727 174.700 0.105 0.000 1.110 126 T CA 0.203 62.339 62.100 0.061 0.000 1.113 126 T CB -0.350 68.544 68.868 0.044 0.000 0.917 126 T HN 1.033 nan 8.240 nan 0.000 0.499 127 G N -0.031 108.828 108.800 0.099 0.000 2.542 127 G HA2 0.698 4.662 3.960 0.006 0.000 0.311 127 G HA3 0.698 4.662 3.960 0.006 0.000 0.311 127 G C -1.401 173.660 174.900 0.269 0.000 1.298 127 G CA -0.684 44.567 45.100 0.252 0.000 0.973 127 G HN 0.622 nan 8.290 nan 0.000 0.487 128 A N 1.576 124.642 122.820 0.410 0.000 2.465 128 A HA 0.724 5.048 4.320 0.006 0.000 0.292 128 A C -1.140 176.646 177.584 0.337 0.000 1.041 128 A CA -0.455 51.816 52.037 0.389 0.000 0.718 128 A CB 1.001 20.145 19.000 0.241 0.000 1.266 128 A HN 0.684 nan 8.150 nan 0.000 0.403 129 I N 3.114 123.899 120.570 0.359 0.000 2.447 129 I HA 0.466 4.640 4.170 0.006 0.000 0.287 129 I C -0.063 176.192 176.117 0.230 0.000 1.023 129 I CA -1.157 60.203 61.300 0.101 0.000 1.083 129 I CB 2.091 39.959 38.000 -0.219 0.000 1.245 129 I HN 0.566 nan 8.210 nan 0.000 0.434 130 V N 3.051 123.073 119.914 0.179 0.000 2.567 130 V HA 0.600 4.724 4.120 0.006 0.000 0.289 130 V C -0.733 175.418 176.094 0.095 0.000 1.049 130 V CA -0.263 62.183 62.300 0.243 0.000 0.969 130 V CB 1.246 33.223 31.823 0.256 0.000 0.995 130 V HN 0.482 nan 8.190 nan 0.000 0.471 131 F N 1.725 121.740 119.950 0.107 0.000 2.598 131 F HA 0.523 5.055 4.527 0.007 0.000 0.327 131 F C 1.716 177.530 175.800 0.022 0.000 1.057 131 F CA -0.124 57.928 58.000 0.088 0.000 0.957 131 F CB 2.379 41.402 39.000 0.038 0.000 1.278 131 F HN 0.670 nan 8.300 nan 0.000 0.484 132 S N -1.032 114.806 115.700 0.230 0.000 2.399 132 S HA -0.040 4.434 4.470 0.006 0.000 0.231 132 S C 0.559 175.224 174.600 0.108 0.000 1.022 132 S CA 1.247 59.531 58.200 0.141 0.000 0.983 132 S CB -0.798 62.472 63.200 0.118 0.000 0.803 132 S HN 0.807 nan 8.310 nan 0.000 0.480 133 T N -4.362 110.259 114.554 0.111 0.000 2.843 133 T HA 0.676 5.030 4.350 0.006 0.000 0.302 133 T C 1.066 175.754 174.700 -0.021 0.000 1.232 133 T CA -0.346 61.786 62.100 0.052 0.000 1.009 133 T CB 1.138 70.062 68.868 0.094 0.000 1.254 133 T HN 0.075 nan 8.240 nan 0.000 0.504 134 G N -0.233 108.518 108.800 -0.082 0.000 2.440 134 G HA2 -0.191 3.773 3.960 0.006 0.000 0.218 134 G HA3 -0.191 3.773 3.960 0.006 0.000 0.218 134 G C 1.070 175.885 174.900 -0.142 0.000 1.154 134 G CA 1.109 46.097 45.100 -0.187 0.000 0.767 134 G HN 0.836 nan 8.290 nan 0.000 0.552 135 Y N 0.894 121.121 120.300 -0.122 0.000 2.128 135 Y HA -0.155 4.399 4.550 0.006 0.000 0.284 135 Y C 2.874 178.708 175.900 -0.110 0.000 1.154 135 Y CA 2.177 60.235 58.100 -0.070 0.000 1.149 135 Y CB -0.112 38.352 38.460 0.006 0.000 0.976 135 Y HN 0.176 nan 8.280 nan 0.000 0.505 136 M N -0.424 119.238 119.600 0.104 0.000 2.229 136 M HA -0.146 4.338 4.480 0.006 0.000 0.264 136 M C 2.469 178.558 176.300 -0.353 0.000 1.063 136 M CA 1.352 56.660 55.300 0.013 0.000 1.114 136 M CB -0.376 32.336 32.600 0.188 0.000 1.387 136 M HN 0.449 nan 8.290 nan 0.000 0.420 137 A N 0.847 123.308 122.820 -0.599 0.000 1.883 137 A HA -0.187 4.136 4.320 0.006 0.000 0.217 137 A C 1.956 179.051 177.584 -0.816 0.000 1.186 137 A CA 1.874 53.147 52.037 -1.273 0.000 0.624 137 A CB -0.784 17.701 19.000 -0.859 0.000 0.822 137 A HN 0.462 nan 8.150 nan 0.000 0.444 138 N N -0.360 118.020 118.700 -0.532 0.000 2.106 138 N HA -0.125 4.618 4.740 0.006 0.000 0.188 138 N C 1.743 177.025 175.510 -0.381 0.000 1.029 138 N CA 1.546 54.347 53.050 -0.415 0.000 0.848 138 N CB -0.524 37.753 38.487 -0.350 0.000 1.007 138 N HN 0.433 nan 8.380 nan 0.000 0.423 139 L N 0.988 121.960 121.223 -0.419 0.000 1.990 139 L HA -0.094 4.250 4.340 0.006 0.000 0.213 139 L C 2.117 178.866 176.870 -0.202 0.000 1.072 139 L CA 2.146 56.799 54.840 -0.313 0.000 0.755 139 L CB -1.000 40.885 42.059 -0.290 0.000 0.889 139 L HN 0.152 nan 8.230 nan 0.000 0.432 140 G N -0.772 107.902 108.800 -0.210 0.000 2.404 140 G HA2 -0.268 3.695 3.960 0.006 0.000 0.215 140 G HA3 -0.268 3.695 3.960 0.006 0.000 0.215 140 G C 1.555 176.383 174.900 -0.121 0.000 1.174 140 G CA 0.874 45.926 45.100 -0.079 0.000 0.780 140 G HN 0.402 nan 8.290 nan 0.000 0.537 141 I N 0.853 121.269 120.570 -0.257 0.000 2.252 141 I HA -0.006 4.168 4.170 0.006 0.000 0.245 141 I C 2.561 178.542 176.117 -0.227 0.000 1.102 141 I CA 0.760 61.924 61.300 -0.227 0.000 1.385 141 I CB -0.117 37.715 38.000 -0.281 0.000 1.064 141 I HN 0.186 nan 8.210 nan 0.000 0.414 142 I N -0.129 120.311 120.570 -0.217 0.000 2.202 142 I HA -0.264 3.910 4.170 0.006 0.000 0.242 142 I C 2.519 178.555 176.117 -0.135 0.000 1.091 142 I CA 1.537 62.730 61.300 -0.179 0.000 1.368 142 I CB -0.501 37.399 38.000 -0.168 0.000 1.058 142 I HN 0.318 nan 8.210 nan 0.000 0.410 143 S N -0.760 114.872 115.700 -0.114 0.000 2.453 143 S HA -0.098 4.376 4.470 0.006 0.000 0.231 143 S C 1.809 176.371 174.600 -0.064 0.000 1.005 143 S CA 1.406 59.561 58.200 -0.076 0.000 0.949 143 S CB -0.561 62.608 63.200 -0.053 0.000 0.774 143 S HN 0.358 nan 8.310 nan 0.000 0.510 144 T N 2.142 116.651 114.554 -0.076 0.000 3.010 144 T HA 0.327 4.681 4.350 0.006 0.000 0.252 144 T C 1.654 176.297 174.700 -0.094 0.000 1.047 144 T CA 0.530 62.590 62.100 -0.066 0.000 1.140 144 T CB -0.260 68.576 68.868 -0.053 0.000 0.885 144 T HN 0.250 nan 8.240 nan 0.000 0.464 145 L N 0.657 121.796 121.223 -0.141 0.000 2.109 145 L HA 0.201 4.545 4.340 0.006 0.000 0.207 145 L C 1.271 178.082 176.870 -0.098 0.000 1.086 145 L CA 0.317 55.062 54.840 -0.158 0.000 0.760 145 L CB -0.257 41.634 42.059 -0.281 0.000 0.910 145 L HN 0.146 nan 8.230 nan 0.000 0.437 146 A N -0.137 122.629 122.820 -0.089 0.000 2.258 146 A HA 0.604 4.928 4.320 0.006 0.000 0.316 146 A C 0.157 177.702 177.584 -0.065 0.000 1.279 146 A CA -0.138 51.861 52.037 -0.063 0.000 0.876 146 A CB 0.595 19.561 19.000 -0.057 0.000 1.170 146 A HN 0.206 nan 8.150 nan 0.000 0.520 147 G N 0.988 109.753 108.800 -0.059 0.000 2.753 147 G HA2 0.482 4.446 3.960 0.006 0.000 0.285 147 G HA3 0.482 4.446 3.960 0.006 0.000 0.285 147 G C -0.374 174.478 174.900 -0.080 0.000 1.344 147 G CA -0.961 44.104 45.100 -0.058 0.000 1.050 147 G HN 0.730 nan 8.290 nan 0.000 0.532 148 K N -0.126 120.233 120.400 -0.069 0.000 2.511 148 K HA 0.260 4.584 4.320 0.006 0.000 0.280 148 K C 1.201 177.741 176.600 -0.100 0.000 1.008 148 K CA 1.324 57.562 56.287 -0.082 0.000 1.050 148 K CB 0.470 32.937 32.500 -0.055 0.000 0.889 148 K HN 1.091 nan 8.250 nan 0.000 0.484 149 G N 2.368 111.073 108.800 -0.158 0.000 2.199 149 G HA2 -0.281 3.682 3.960 0.006 0.000 0.254 149 G HA3 -0.281 3.682 3.960 0.006 0.000 0.254 149 G C 0.038 174.780 174.900 -0.264 0.000 0.982 149 G CA 0.240 45.235 45.100 -0.175 0.000 0.632 149 G HN 0.639 nan 8.290 nan 0.000 0.529 150 E N -1.182 118.856 120.200 -0.269 0.000 2.254 150 E HA 0.696 5.050 4.350 0.006 0.000 0.258 150 E C -0.935 175.393 176.600 -0.452 0.000 1.033 150 E CA -0.873 55.408 56.400 -0.198 0.000 0.893 150 E CB 0.926 30.597 29.700 -0.049 0.000 1.204 150 E HN 0.266 nan 8.360 nan 0.000 0.425 151 Y N -0.436 119.862 120.300 -0.002 0.000 2.391 151 Y HA 0.359 4.914 4.550 0.007 0.000 0.341 151 Y C -0.656 175.241 175.900 -0.005 0.000 0.965 151 Y CA -0.939 57.160 58.100 -0.002 0.000 1.067 151 Y CB 1.736 40.196 38.460 0.001 0.000 1.199 151 Y HN 0.128 nan 8.280 nan 0.000 0.450 152 V N 5.438 125.417 119.914 0.108 0.000 2.384 152 V HA 0.429 4.552 4.120 0.006 0.000 0.287 152 V C -0.506 175.638 176.094 0.084 0.000 1.020 152 V CA -0.676 61.660 62.300 0.060 0.000 0.850 152 V CB 1.070 32.885 31.823 -0.013 0.000 0.987 152 V HN 0.506 nan 8.190 nan 0.000 0.436 153 I N 6.842 127.469 120.570 0.096 0.000 2.378 153 I HA 0.655 4.829 4.170 0.006 0.000 0.291 153 I C -0.307 175.912 176.117 0.171 0.000 0.992 153 I CA -0.149 61.237 61.300 0.143 0.000 1.154 153 I CB 1.514 39.596 38.000 0.137 0.000 1.315 153 I HN 0.598 nan 8.210 nan 0.000 0.448 154 L N 2.200 123.503 121.223 0.134 0.000 2.465 154 L HA 0.687 5.030 4.340 0.006 0.000 0.257 154 L C -0.858 175.733 176.870 -0.464 0.000 0.988 154 L CA -0.922 53.893 54.840 -0.042 0.000 0.827 154 L CB 2.050 43.969 42.059 -0.235 0.000 1.397 154 L HN 0.407 nan 8.230 nan 0.000 0.410 155 D N 1.287 121.266 120.400 -0.702 0.000 2.443 155 D HA 0.116 4.760 4.640 0.006 0.000 0.239 155 D C 1.106 177.116 176.300 -0.482 0.000 1.136 155 D CA 0.864 54.237 54.000 -1.044 0.000 0.879 155 D CB 2.163 42.706 40.800 -0.428 0.000 1.195 155 D HN 0.814 nan 8.370 nan 0.000 0.443 156 A N 4.027 126.624 122.820 -0.373 0.000 1.978 156 A HA -0.191 4.133 4.320 0.006 0.000 0.220 156 A C 1.183 178.795 177.584 0.048 0.000 1.170 156 A CA 1.321 53.314 52.037 -0.073 0.000 0.636 156 A CB 0.047 19.015 19.000 -0.054 0.000 0.810 156 A HN 0.585 nan 8.150 nan 0.000 0.448 157 D N 0.106 120.482 120.400 -0.040 0.000 2.491 157 D HA 0.215 4.859 4.640 0.006 0.000 0.228 157 D C -0.105 176.215 176.300 0.034 0.000 1.183 157 D CA 0.005 53.969 54.000 -0.061 0.000 0.827 157 D CB 0.113 40.696 40.800 -0.362 0.000 0.989 157 D HN 0.171 nan 8.370 nan 0.000 0.494 158 S N 0.449 116.199 115.700 0.082 0.000 2.566 158 S HA -0.076 4.398 4.470 0.006 0.000 0.280 158 S C 0.490 175.205 174.600 0.190 0.000 1.343 158 S CA -0.198 58.038 58.200 0.060 0.000 1.036 158 S CB 0.714 63.789 63.200 -0.208 0.000 0.866 158 S HN 0.384 nan 8.310 nan 0.000 0.526 159 H N 1.290 120.410 119.070 0.083 0.000 3.016 159 H HA -0.007 4.552 4.556 0.006 0.000 0.345 159 H C 1.399 176.814 175.328 0.145 0.000 1.066 159 H CA 0.534 56.644 56.048 0.104 0.000 1.390 159 H CB 0.470 30.273 29.762 0.067 0.000 1.344 159 H HN 0.741 nan 8.280 nan 0.000 0.605 160 A N 3.523 126.193 122.820 -0.251 0.000 1.948 160 A HA -0.239 4.085 4.320 0.006 0.000 0.220 160 A C 2.548 180.204 177.584 0.120 0.000 1.177 160 A CA 2.101 54.125 52.037 -0.021 0.000 0.636 160 A CB -0.839 18.095 19.000 -0.111 0.000 0.815 160 A HN 0.820 nan 8.150 nan 0.000 0.449 161 S N -0.140 115.708 115.700 0.245 0.000 2.402 161 S HA -0.097 4.377 4.470 0.006 0.000 0.229 161 S C 1.831 176.347 174.600 -0.141 0.000 1.021 161 S CA 1.353 59.503 58.200 -0.083 0.000 0.974 161 S CB -0.691 62.458 63.200 -0.085 0.000 0.800 161 S HN 0.507 nan 8.310 nan 0.000 0.484 162 I N -0.106 120.460 120.570 -0.008 0.000 2.233 162 I HA -0.097 4.077 4.170 0.006 0.000 0.243 162 I C 2.402 178.451 176.117 -0.113 0.000 1.093 162 I CA 1.403 62.640 61.300 -0.104 0.000 1.380 162 I CB -0.504 37.427 38.000 -0.114 0.000 1.067 162 I HN 0.211 nan 8.210 nan 0.000 0.413 163 Y N 1.253 121.524 120.300 -0.049 0.000 2.165 163 Y HA -0.307 4.246 4.550 0.006 0.000 0.286 163 Y C 2.334 178.200 175.900 -0.057 0.000 1.155 163 Y CA 1.484 59.556 58.100 -0.048 0.000 1.164 163 Y CB -0.275 38.160 38.460 -0.041 0.000 0.978 163 Y HN 0.208 nan 8.280 nan 0.000 0.513 164 D N -1.007 119.442 120.400 0.082 0.000 2.178 164 D HA -0.116 4.528 4.640 0.006 0.000 0.202 164 D C 2.334 178.601 176.300 -0.055 0.000 0.974 164 D CA 1.281 55.290 54.000 0.016 0.000 0.841 164 D CB -0.754 40.050 40.800 0.006 0.000 0.953 164 D HN 0.408 nan 8.370 nan 0.000 0.478 165 G N 0.109 108.834 108.800 -0.125 0.000 2.418 165 G HA2 -0.265 3.699 3.960 0.006 0.000 0.217 165 G HA3 -0.265 3.699 3.960 0.006 0.000 0.217 165 G C 1.882 176.734 174.900 -0.079 0.000 1.158 165 G CA 0.929 45.951 45.100 -0.129 0.000 0.771 165 G HN 0.319 nan 8.290 nan 0.000 0.545 166 C N -0.077 119.188 119.300 -0.060 0.000 2.429 166 C HA -0.044 4.419 4.460 0.006 0.000 0.277 166 C C 2.801 177.786 174.990 -0.008 0.000 1.262 166 C CA 1.224 60.221 59.018 -0.036 0.000 1.733 166 C CB -0.659 27.068 27.740 -0.023 0.000 2.010 166 C HN 0.584 nan 8.230 nan 0.000 0.483 167 Q N 1.032 120.843 119.800 0.018 0.000 2.119 167 Q HA -0.197 4.147 4.340 0.006 0.000 0.201 167 Q C 2.071 178.073 176.000 0.004 0.000 0.972 167 Q CA 1.907 57.723 55.803 0.021 0.000 0.847 167 Q CB -0.501 28.261 28.738 0.039 0.000 0.903 167 Q HN 0.659 nan 8.270 nan 0.000 0.433 168 Q N -0.318 119.479 119.800 -0.005 0.000 2.167 168 Q HA 0.085 4.429 4.340 0.006 0.000 0.202 168 Q C 0.559 176.549 176.000 -0.016 0.000 0.970 168 Q CA 1.262 57.061 55.803 -0.007 0.000 0.855 168 Q CB -0.621 28.111 28.738 -0.010 0.000 0.911 168 Q HN 0.407 nan 8.270 nan 0.000 0.438 169 G N -0.699 108.084 108.800 -0.029 0.000 2.588 169 G HA2 0.194 4.158 3.960 0.006 0.000 0.281 169 G HA3 0.194 4.158 3.960 0.006 0.000 0.281 169 G C -0.272 174.606 174.900 -0.036 0.000 1.236 169 G CA -0.385 44.694 45.100 -0.037 0.000 0.969 169 G HN 0.434 nan 8.290 nan 0.000 0.504 170 N N -0.600 118.073 118.700 -0.046 0.000 2.200 170 N HA 0.388 5.132 4.740 0.006 0.000 0.224 170 N C 0.585 176.049 175.510 -0.078 0.000 1.179 170 N CA -0.263 52.756 53.050 -0.051 0.000 0.877 170 N CB 1.136 39.596 38.487 -0.044 0.000 1.072 170 N HN 0.596 nan 8.380 nan 0.000 0.519 171 A N 0.573 123.339 122.820 -0.089 0.000 2.296 171 A HA 0.266 4.590 4.320 0.006 0.000 0.264 171 A C 0.348 177.842 177.584 -0.150 0.000 1.097 171 A CA -0.213 51.741 52.037 -0.139 0.000 0.811 171 A CB 0.447 19.376 19.000 -0.119 0.000 1.072 171 A HN 0.063 nan 8.150 nan 0.000 0.495 172 E N 0.225 120.268 120.200 -0.262 0.000 2.331 172 E HA 0.331 4.685 4.350 0.006 0.000 0.272 172 E C -0.537 176.040 176.600 -0.038 0.000 1.036 172 E CA -0.184 56.103 56.400 -0.189 0.000 0.864 172 E CB 0.833 30.300 29.700 -0.388 0.000 1.035 172 E HN 0.349 nan 8.360 nan 0.000 0.408 173 I N 1.876 122.465 120.570 0.031 0.000 2.412 173 I HA 0.250 4.424 4.170 0.006 0.000 0.296 173 I C -0.030 176.150 176.117 0.106 0.000 0.987 173 I CA -1.038 60.298 61.300 0.060 0.000 1.180 173 I CB 1.357 39.386 38.000 0.047 0.000 1.340 173 I HN 0.086 nan 8.210 nan 0.000 0.455 174 V N 6.693 126.673 119.914 0.110 0.000 2.380 174 V HA 0.382 4.506 4.120 0.006 0.000 0.272 174 V C 0.279 176.439 176.094 0.110 0.000 1.011 174 V CA -0.829 61.543 62.300 0.121 0.000 0.826 174 V CB 0.952 32.858 31.823 0.138 0.000 1.040 174 V HN 0.644 nan 8.190 nan 0.000 0.441 175 R N 3.719 124.268 120.500 0.081 0.000 2.490 175 R HA 0.595 4.939 4.340 0.006 0.000 0.280 175 R C -0.450 175.912 176.300 0.104 0.000 1.077 175 R CA -0.062 56.057 56.100 0.031 0.000 1.065 175 R CB 0.794 31.117 30.300 0.039 0.000 1.003 175 R HN 0.681 nan 8.270 nan 0.000 0.470 176 F N -1.117 118.847 119.950 0.023 0.000 2.579 176 F HA 0.523 5.053 4.527 0.006 0.000 0.324 176 F C 0.036 175.855 175.800 0.031 0.000 1.058 176 F CA -1.764 56.247 58.000 0.018 0.000 0.944 176 F CB 0.896 39.898 39.000 0.003 0.000 1.245 176 F HN 0.272 nan 8.300 nan 0.000 0.477 177 R N 1.523 122.157 120.500 0.223 0.000 2.570 177 R HA 0.021 4.364 4.340 0.006 0.000 0.277 177 R C -0.380 175.976 176.300 0.093 0.000 1.039 177 R CA -0.242 55.927 56.100 0.114 0.000 1.065 177 R CB -0.011 30.362 30.300 0.121 0.000 0.964 177 R HN 0.937 nan 8.270 nan 0.000 0.428 178 H N 4.157 123.176 119.070 -0.085 0.000 3.167 178 H HA -0.132 4.430 4.556 0.009 0.000 0.306 178 H C 0.321 175.633 175.328 -0.027 0.000 0.965 178 H CA 1.811 57.770 56.048 -0.150 0.000 1.408 178 H CB 0.245 29.893 29.762 -0.191 0.000 1.406 178 H HN 0.836 nan 8.280 nan 0.000 0.576 179 N N 1.982 120.331 118.700 -0.584 0.000 2.741 179 N HA -0.248 4.496 4.740 0.006 0.000 0.251 179 N C -1.127 174.388 175.510 0.009 0.000 1.112 179 N CA 1.167 54.033 53.050 -0.307 0.000 0.750 179 N CB -1.152 37.011 38.487 -0.539 0.000 1.119 179 N HN 0.469 nan 8.380 nan 0.000 0.561 180 S N -0.579 115.210 115.700 0.148 0.000 2.474 180 S HA 0.451 4.924 4.470 0.006 0.000 0.320 180 S C 1.405 176.036 174.600 0.051 0.000 1.067 180 S CA -0.418 57.851 58.200 0.115 0.000 1.127 180 S CB 0.759 64.040 63.200 0.135 0.000 0.971 180 S HN 0.145 nan 8.310 nan 0.000 0.472 181 V N 4.987 124.902 119.914 0.001 0.000 2.332 181 V HA -0.162 3.962 4.120 0.006 0.000 0.248 181 V C 2.515 178.562 176.094 -0.078 0.000 1.055 181 V CA 2.366 64.627 62.300 -0.066 0.000 1.038 181 V CB -0.691 31.115 31.823 -0.028 0.000 0.651 181 V HN 0.933 nan 8.190 nan 0.000 0.450 182 E N 0.188 120.371 120.200 -0.028 0.000 2.051 182 E HA -0.311 4.043 4.350 0.006 0.000 0.192 182 E C 1.935 178.519 176.600 -0.027 0.000 0.991 182 E CA 1.847 58.236 56.400 -0.018 0.000 0.799 182 E CB -0.183 29.520 29.700 0.004 0.000 0.748 182 E HN 0.646 nan 8.360 nan 0.000 0.449 183 D N -0.335 120.062 120.400 -0.004 0.000 2.149 183 D HA -0.146 4.498 4.640 0.006 0.000 0.201 183 D C 2.004 178.263 176.300 -0.067 0.000 0.972 183 D CA 0.647 54.660 54.000 0.021 0.000 0.835 183 D CB -0.107 40.766 40.800 0.122 0.000 0.966 183 D HN 0.216 nan 8.370 nan 0.000 0.476 184 L N 0.763 121.809 121.223 -0.294 0.000 1.990 184 L HA -0.191 4.153 4.340 0.006 0.000 0.213 184 L C 1.777 178.479 176.870 -0.280 0.000 1.072 184 L CA 2.084 56.563 54.840 -0.601 0.000 0.755 184 L CB -0.976 40.491 42.059 -0.986 0.000 0.889 184 L HN 0.014 nan 8.230 nan 0.000 0.432 185 D N -0.768 119.536 120.400 -0.160 0.000 2.097 185 D HA -0.198 4.446 4.640 0.006 0.000 0.195 185 D C 2.027 178.280 176.300 -0.078 0.000 0.989 185 D CA 1.243 55.227 54.000 -0.026 0.000 0.827 185 D CB 0.052 40.867 40.800 0.024 0.000 0.966 185 D HN 0.221 nan 8.370 nan 0.000 0.456 186 K N 0.391 120.750 120.400 -0.068 0.000 2.026 186 K HA -0.058 4.266 4.320 0.006 0.000 0.208 186 K C 2.269 178.802 176.600 -0.112 0.000 1.048 186 K CA 0.711 56.958 56.287 -0.066 0.000 0.929 186 K CB -0.298 32.185 32.500 -0.028 0.000 0.713 186 K HN 0.196 nan 8.250 nan 0.000 0.439 187 R N 0.811 121.249 120.500 -0.104 0.000 2.075 187 R HA 0.005 4.348 4.340 0.006 0.000 0.232 187 R C 2.567 178.751 176.300 -0.193 0.000 1.126 187 R CA 0.779 56.822 56.100 -0.095 0.000 0.963 187 R CB -0.835 29.460 30.300 -0.008 0.000 0.858 187 R HN 0.206 nan 8.270 nan 0.000 0.435 188 L N -0.211 120.839 121.223 -0.289 0.000 1.989 188 L HA -0.128 4.215 4.340 0.006 0.000 0.211 188 L C 2.518 179.007 176.870 -0.636 0.000 1.071 188 L CA 1.664 56.234 54.840 -0.449 0.000 0.749 188 L CB -0.939 40.806 42.059 -0.522 0.000 0.890 188 L HN 0.327 nan 8.230 nan 0.000 0.431 189 G N -0.659 107.657 108.800 -0.807 0.000 2.462 189 G HA2 -0.238 3.726 3.960 0.006 0.000 0.220 189 G HA3 -0.238 3.726 3.960 0.006 0.000 0.220 189 G C 1.663 176.429 174.900 -0.224 0.000 1.121 189 G CA 0.367 45.163 45.100 -0.507 0.000 0.758 189 G HN 0.322 nan 8.290 nan 0.000 0.559 190 R N -0.636 119.741 120.500 -0.204 0.000 2.297 190 R HA 0.258 4.601 4.340 0.006 0.000 0.197 190 R C 0.415 176.620 176.300 -0.160 0.000 0.943 190 R CA -0.292 55.727 56.100 -0.134 0.000 1.038 190 R CB -0.054 30.190 30.300 -0.094 0.000 0.957 190 R HN 0.298 nan 8.270 nan 0.000 0.484 191 L N 1.907 122.984 121.223 -0.245 0.000 2.436 191 L HA 0.235 4.579 4.340 0.006 0.000 0.265 191 L C -1.972 174.750 176.870 -0.248 0.000 1.168 191 L CA -2.170 52.460 54.840 -0.350 0.000 0.815 191 L CB 0.055 41.761 42.059 -0.588 0.000 1.109 191 L HN -0.231 nan 8.230 nan 0.000 0.462 192 P HA 0.013 nan 4.420 nan 0.000 0.266 192 P C -0.158 177.099 177.300 -0.072 0.000 1.195 192 P CA -0.180 62.872 63.100 -0.080 0.000 0.768 192 P CB 0.498 32.207 31.700 0.016 0.000 0.838 193 K N 2.214 122.600 120.400 -0.023 0.000 2.116 193 K HA -0.118 4.205 4.320 0.006 0.000 0.203 193 K C 1.744 178.356 176.600 0.020 0.000 1.052 193 K CA 1.382 57.666 56.287 -0.005 0.000 0.952 193 K CB -0.175 32.330 32.500 0.008 0.000 0.729 193 K HN 0.554 nan 8.250 nan 0.000 0.446 194 E N 0.877 121.098 120.200 0.035 0.000 2.072 194 E HA -0.028 4.326 4.350 0.006 0.000 0.190 194 E C -1.503 175.138 176.600 0.070 0.000 0.982 194 E CA 0.096 56.524 56.400 0.048 0.000 0.803 194 E CB -0.547 29.180 29.700 0.045 0.000 0.755 194 E HN 0.127 nan 8.360 nan 0.000 0.453 195 P HA 0.083 nan 4.420 nan 0.000 0.269 195 P C -1.195 176.191 177.300 0.144 0.000 1.209 195 P CA 0.078 63.265 63.100 0.144 0.000 0.776 195 P CB 1.255 33.112 31.700 0.262 0.000 0.876 196 A N 3.156 126.047 122.820 0.118 0.000 2.425 196 A HA 0.356 4.680 4.320 0.006 0.000 0.242 196 A C 0.017 177.689 177.584 0.145 0.000 1.077 196 A CA 0.170 52.273 52.037 0.109 0.000 0.781 196 A CB 0.011 19.060 19.000 0.082 0.000 1.020 196 A HN 0.525 nan 8.150 nan 0.000 0.494 197 K N 0.266 120.742 120.400 0.125 0.000 2.468 197 K HA 0.540 4.864 4.320 0.006 0.000 0.252 197 K C -1.823 174.842 176.600 0.108 0.000 0.932 197 K CA -0.636 55.734 56.287 0.137 0.000 0.794 197 K CB 2.228 34.789 32.500 0.102 0.000 1.241 197 K HN 0.429 nan 8.250 nan 0.000 0.428 198 L N 3.044 124.326 121.223 0.098 0.000 2.319 198 L HA 0.375 4.719 4.340 0.006 0.000 0.281 198 L C -1.272 175.643 176.870 0.075 0.000 1.005 198 L CA -0.656 54.233 54.840 0.081 0.000 0.828 198 L CB 1.729 43.807 42.059 0.032 0.000 1.227 198 L HN 0.390 nan 8.230 nan 0.000 0.415 199 V N 6.071 126.032 119.914 0.079 0.000 2.432 199 V HA 0.427 4.551 4.120 0.006 0.000 0.275 199 V C -0.216 175.923 176.094 0.076 0.000 1.043 199 V CA -0.515 61.833 62.300 0.081 0.000 0.925 199 V CB 1.581 33.440 31.823 0.059 0.000 0.985 199 V HN 0.498 nan 8.190 nan 0.000 0.466 200 V N 7.329 127.290 119.914 0.077 0.000 2.384 200 V HA 0.536 4.659 4.120 0.006 0.000 0.287 200 V C -0.196 175.946 176.094 0.080 0.000 1.020 200 V CA -0.380 61.943 62.300 0.038 0.000 0.850 200 V CB 1.421 33.227 31.823 -0.028 0.000 0.987 200 V HN 0.632 nan 8.190 nan 0.000 0.436 201 L N 4.003 125.268 121.223 0.070 0.000 2.354 201 L HA 0.679 5.023 4.340 0.006 0.000 0.264 201 L C -0.276 176.631 176.870 0.060 0.000 1.008 201 L CA -0.732 54.174 54.840 0.110 0.000 0.819 201 L CB 2.632 44.758 42.059 0.111 0.000 1.339 201 L HN 0.532 nan 8.230 nan 0.000 0.420 202 E N 0.125 120.384 120.200 0.098 0.000 2.179 202 E HA 0.279 4.632 4.350 0.006 0.000 0.275 202 E C 0.426 176.990 176.600 -0.059 0.000 0.945 202 E CA -0.355 56.072 56.400 0.045 0.000 0.792 202 E CB 2.204 31.983 29.700 0.131 0.000 1.125 202 E HN 0.803 nan 8.360 nan 0.000 0.397 203 G N 2.086 110.822 108.800 -0.106 0.000 2.402 203 G HA2 -0.102 3.862 3.960 0.006 0.000 0.216 203 G HA3 -0.102 3.862 3.960 0.006 0.000 0.216 203 G C 0.466 175.163 174.900 -0.340 0.000 1.162 203 G CA 0.428 45.404 45.100 -0.207 0.000 0.777 203 G HN 0.320 nan 8.290 nan 0.000 0.539 204 V N 0.665 120.423 119.914 -0.261 0.000 2.495 204 V HA 0.379 4.502 4.120 0.006 0.000 0.298 204 V C -1.215 174.823 176.094 -0.093 0.000 1.031 204 V CA -1.236 60.930 62.300 -0.223 0.000 0.871 204 V CB 1.475 33.231 31.823 -0.113 0.000 0.988 204 V HN 0.218 nan 8.190 nan 0.000 0.432 205 Y N 3.145 123.479 120.300 0.056 0.000 2.504 205 Y HA 0.194 4.745 4.550 0.003 0.000 0.351 205 Y C 1.734 177.648 175.900 0.024 0.000 0.988 205 Y CA -0.628 57.521 58.100 0.082 0.000 1.239 205 Y CB 0.900 39.458 38.460 0.163 0.000 1.128 205 Y HN 0.783 nan 8.280 nan 0.000 0.525 206 S N 2.054 117.819 115.700 0.110 0.000 2.428 206 S HA -0.205 4.269 4.470 0.006 0.000 0.230 206 S C 1.951 176.588 174.600 0.062 0.000 1.014 206 S CA 0.790 58.952 58.200 -0.063 0.000 0.957 206 S CB -0.240 62.811 63.200 -0.248 0.000 0.784 206 S HN 0.824 nan 8.310 nan 0.000 0.499 207 M N 1.030 120.687 119.600 0.094 0.000 2.065 207 M HA 0.011 4.494 4.480 0.006 0.000 0.259 207 M C 1.657 178.009 176.300 0.086 0.000 1.071 207 M CA 1.817 57.160 55.300 0.072 0.000 1.109 207 M CB -0.189 32.422 32.600 0.018 0.000 1.313 207 M HN 0.356 nan 8.290 nan 0.000 0.408 208 L N -1.287 120.005 121.223 0.114 0.000 2.554 208 L HA 0.271 4.615 4.340 0.006 0.000 0.225 208 L C 1.240 178.206 176.870 0.160 0.000 1.104 208 L CA 0.383 55.300 54.840 0.128 0.000 0.866 208 L CB 0.050 42.190 42.059 0.136 0.000 1.047 208 L HN 0.706 nan 8.230 nan 0.000 0.468 209 G N 1.263 110.164 108.800 0.169 0.000 2.147 209 G HA2 -0.247 3.716 3.960 0.006 0.000 0.244 209 G HA3 -0.247 3.716 3.960 0.006 0.000 0.244 209 G C -0.083 174.934 174.900 0.196 0.000 1.005 209 G CA 0.405 45.609 45.100 0.175 0.000 0.713 209 G HN 0.495 nan 8.290 nan 0.000 0.515 210 D N -0.240 120.294 120.400 0.222 0.000 2.423 210 D HA 0.602 5.246 4.640 0.006 0.000 0.255 210 D C 0.539 176.886 176.300 0.078 0.000 1.174 210 D CA -0.783 53.344 54.000 0.212 0.000 1.008 210 D CB 1.018 41.987 40.800 0.282 0.000 1.101 210 D HN 0.050 nan 8.370 nan 0.000 0.516 211 I N -0.155 120.415 120.570 -0.000 0.000 2.493 211 I HA 0.422 4.596 4.170 0.006 0.000 0.298 211 I C 0.423 176.340 176.117 -0.333 0.000 0.998 211 I CA -1.260 59.927 61.300 -0.189 0.000 1.137 211 I CB 0.962 38.949 38.000 -0.022 0.000 1.310 211 I HN 0.585 nan 8.210 nan 0.000 0.445 212 A N 7.592 130.074 122.820 -0.565 0.000 2.388 212 A HA 0.526 4.850 4.320 0.006 0.000 0.257 212 A C -2.088 175.438 177.584 -0.096 0.000 1.095 212 A CA -1.035 50.780 52.037 -0.370 0.000 0.791 212 A CB -0.306 18.489 19.000 -0.341 0.000 1.029 212 A HN 0.540 nan 8.150 nan 0.000 0.489 213 P HA 0.143 nan 4.420 nan 0.000 0.230 213 P C 0.621 177.930 177.300 0.014 0.000 1.791 213 P CA -0.009 63.101 63.100 0.018 0.000 1.020 213 P CB 0.022 31.745 31.700 0.039 0.000 1.977 214 L N 0.680 121.905 121.223 0.002 0.000 2.046 214 L HA -0.186 4.158 4.340 0.006 0.000 0.208 214 L C 2.673 179.553 176.870 0.017 0.000 1.077 214 L CA 1.601 56.450 54.840 0.015 0.000 0.747 214 L CB -0.695 41.379 42.059 0.023 0.000 0.896 214 L HN 0.201 nan 8.230 nan 0.000 0.432 215 K N 0.654 121.063 120.400 0.015 0.000 2.020 215 K HA -0.259 4.065 4.320 0.006 0.000 0.212 215 K C 1.943 178.542 176.600 -0.001 0.000 1.050 215 K CA 2.079 58.372 56.287 0.010 0.000 0.929 215 K CB 0.066 32.570 32.500 0.007 0.000 0.714 215 K HN 0.186 nan 8.250 nan 0.000 0.443 216 E N 0.217 120.415 120.200 -0.003 0.000 2.072 216 E HA -0.108 4.245 4.350 0.006 0.000 0.191 216 E C 2.007 178.592 176.600 -0.024 0.000 0.985 216 E CA 1.511 57.904 56.400 -0.012 0.000 0.801 216 E CB -0.047 29.648 29.700 -0.008 0.000 0.750 216 E HN 0.346 nan 8.360 nan 0.000 0.452 217 M N -0.209 119.378 119.600 -0.022 0.000 2.175 217 M HA -0.116 4.368 4.480 0.006 0.000 0.264 217 M C 2.029 178.307 176.300 -0.038 0.000 1.063 217 M CA 0.893 56.165 55.300 -0.047 0.000 1.119 217 M CB -0.002 32.580 32.600 -0.030 0.000 1.377 217 M HN 0.015 nan 8.290 nan 0.000 0.415 218 V N 0.289 120.193 119.914 -0.016 0.000 2.427 218 V HA -0.206 3.918 4.120 0.006 0.000 0.248 218 V C 2.612 178.693 176.094 -0.023 0.000 1.051 218 V CA 1.825 64.116 62.300 -0.014 0.000 1.048 218 V CB -1.128 30.694 31.823 -0.002 0.000 0.666 218 V HN 0.494 nan 8.190 nan 0.000 0.456 219 A N -0.101 122.703 122.820 -0.027 0.000 1.908 219 A HA -0.173 4.151 4.320 0.006 0.000 0.218 219 A C 2.405 179.955 177.584 -0.056 0.000 1.181 219 A CA 2.157 54.170 52.037 -0.039 0.000 0.627 219 A CB -0.674 18.304 19.000 -0.036 0.000 0.818 219 A HN 0.336 nan 8.150 nan 0.000 0.445 220 V N -0.225 119.661 119.914 -0.047 0.000 2.295 220 V HA -0.245 3.879 4.120 0.006 0.000 0.246 220 V C 3.070 179.170 176.094 0.011 0.000 1.049 220 V CA 1.943 64.222 62.300 -0.034 0.000 1.024 220 V CB -1.229 30.579 31.823 -0.024 0.000 0.648 220 V HN 0.628 nan 8.190 nan 0.000 0.447 221 A N -0.386 122.436 122.820 0.004 0.000 1.908 221 A HA -0.246 4.078 4.320 0.006 0.000 0.218 221 A C 2.297 179.892 177.584 0.018 0.000 1.181 221 A CA 1.977 54.032 52.037 0.029 0.000 0.627 221 A CB -0.424 18.581 19.000 0.008 0.000 0.818 221 A HN 0.535 nan 8.150 nan 0.000 0.445 222 K N -0.569 119.817 120.400 -0.022 0.000 2.155 222 K HA -0.102 4.221 4.320 0.006 0.000 0.203 222 K C 2.116 178.672 176.600 -0.074 0.000 1.052 222 K CA 1.276 57.541 56.287 -0.036 0.000 0.948 222 K CB -0.120 32.356 32.500 -0.040 0.000 0.728 222 K HN 0.510 nan 8.250 nan 0.000 0.448 223 K N 0.574 120.887 120.400 -0.145 0.000 2.103 223 K HA -0.163 4.161 4.320 0.006 0.000 0.207 223 K C 1.315 177.711 176.600 -0.340 0.000 1.048 223 K CA 1.296 57.418 56.287 -0.275 0.000 0.930 223 K CB 0.080 32.334 32.500 -0.410 0.000 0.716 223 K HN 0.248 nan 8.250 nan 0.000 0.444 224 H N -1.383 117.664 119.070 -0.038 0.000 2.529 224 H HA 0.158 4.717 4.556 0.005 0.000 0.277 224 H C 0.898 176.210 175.328 -0.027 0.000 1.004 224 H CA 0.717 56.742 56.048 -0.039 0.000 1.167 224 H CB 0.911 30.640 29.762 -0.055 0.000 1.445 224 H HN 0.516 nan 8.280 nan 0.000 0.554 225 G N 1.025 109.854 108.800 0.047 0.000 2.153 225 G HA2 -0.267 3.697 3.960 0.006 0.000 0.252 225 G HA3 -0.267 3.697 3.960 0.006 0.000 0.252 225 G C 0.517 175.449 174.900 0.053 0.000 0.994 225 G CA 0.332 45.455 45.100 0.038 0.000 0.698 225 G HN 0.687 nan 8.290 nan 0.000 0.521 226 A N -0.179 122.678 122.820 0.062 0.000 2.322 226 A HA 0.815 5.139 4.320 0.006 0.000 0.269 226 A C 0.762 178.382 177.584 0.060 0.000 1.094 226 A CA -0.063 52.014 52.037 0.066 0.000 0.807 226 A CB 0.420 19.458 19.000 0.063 0.000 1.047 226 A HN 0.536 nan 8.150 nan 0.000 0.487 227 M N 1.022 120.675 119.600 0.088 0.000 2.247 227 M HA 0.407 4.891 4.480 0.006 0.000 0.326 227 M C -0.804 175.560 176.300 0.106 0.000 1.134 227 M CA -0.270 55.092 55.300 0.103 0.000 1.136 227 M CB 1.193 33.920 32.600 0.211 0.000 1.454 227 M HN 0.328 nan 8.290 nan 0.000 0.467 228 V N 2.993 122.953 119.914 0.076 0.000 2.487 228 V HA 0.468 4.592 4.120 0.006 0.000 0.298 228 V C -0.971 175.190 176.094 0.112 0.000 1.028 228 V CA -0.810 61.528 62.300 0.062 0.000 0.860 228 V CB 1.891 33.712 31.823 -0.004 0.000 0.991 228 V HN 0.629 nan 8.190 nan 0.000 0.427 229 L N 6.566 127.862 121.223 0.122 0.000 2.313 229 L HA 0.799 5.143 4.340 0.006 0.000 0.283 229 L C -0.708 176.160 176.870 -0.003 0.000 1.013 229 L CA -0.036 54.865 54.840 0.102 0.000 0.816 229 L CB 1.818 43.916 42.059 0.066 0.000 1.236 229 L HN 0.440 nan 8.230 nan 0.000 0.419 230 V N 4.361 124.235 119.914 -0.067 0.000 2.487 230 V HA 0.391 4.515 4.120 0.006 0.000 0.298 230 V C -0.552 175.480 176.094 -0.103 0.000 1.028 230 V CA -0.772 61.480 62.300 -0.080 0.000 0.860 230 V CB 1.632 33.392 31.823 -0.106 0.000 0.991 230 V HN 0.742 nan 8.190 nan 0.000 0.427 231 D N 3.918 124.266 120.400 -0.087 0.000 2.295 231 D HA 0.189 4.833 4.640 0.006 0.000 0.248 231 D C -0.241 176.009 176.300 -0.083 0.000 1.154 231 D CA -0.156 53.771 54.000 -0.123 0.000 0.857 231 D CB 1.299 42.022 40.800 -0.127 0.000 1.117 231 D HN 0.527 nan 8.370 nan 0.000 0.468 232 E N 2.960 123.115 120.200 -0.076 0.000 3.582 232 E HA 0.202 4.556 4.350 0.006 0.000 0.217 232 E C 0.483 177.067 176.600 -0.028 0.000 1.092 232 E CA -0.298 56.097 56.400 -0.008 0.000 1.365 232 E CB 1.129 30.922 29.700 0.156 0.000 1.278 232 E HN 0.523 nan 8.360 nan 0.000 0.439 233 A N 0.152 122.903 122.820 -0.116 0.000 2.016 233 A HA -0.088 4.235 4.320 0.006 0.000 0.217 233 A C 1.324 178.782 177.584 -0.210 0.000 1.162 233 A CA 0.843 52.758 52.037 -0.203 0.000 0.662 233 A CB -0.097 18.687 19.000 -0.360 0.000 0.812 233 A HN 0.277 nan 8.150 nan 0.000 0.450 234 H N -0.556 118.503 119.070 -0.018 0.000 2.487 234 H HA 0.217 4.777 4.556 0.006 0.000 0.290 234 H C 0.847 176.048 175.328 -0.212 0.000 1.081 234 H CA 0.839 56.914 56.048 0.045 0.000 1.116 234 H CB 0.398 30.188 29.762 0.048 0.000 1.560 234 H HN 0.624 nan 8.280 nan 0.000 0.548 235 S N -1.214 114.317 115.700 -0.283 0.000 2.817 235 S HA 0.105 4.579 4.470 0.006 0.000 0.262 235 S C 0.534 174.773 174.600 -0.601 0.000 1.051 235 S CA -0.487 57.305 58.200 -0.681 0.000 1.185 235 S CB 0.344 63.193 63.200 -0.585 0.000 1.152 235 S HN 0.114 nan 8.310 nan 0.000 0.653 236 M N 2.726 122.235 119.600 -0.151 0.000 2.251 236 M HA 0.435 4.918 4.480 0.006 0.000 0.346 236 M C 1.170 177.631 176.300 0.269 0.000 1.499 236 M CA 1.750 57.136 55.300 0.144 0.000 1.128 236 M CB -0.098 32.638 32.600 0.226 0.000 1.809 236 M HN 0.696 nan 8.290 nan 0.000 0.464 237 G N 4.425 113.448 108.800 0.373 0.000 2.194 237 G HA2 -0.314 3.650 3.960 0.006 0.000 0.236 237 G HA3 -0.314 3.650 3.960 0.006 0.000 0.236 237 G C -0.013 175.162 174.900 0.458 0.000 0.987 237 G CA 0.455 45.826 45.100 0.452 0.000 0.635 237 G HN 0.939 nan 8.290 nan 0.000 0.520 238 F N -2.095 118.021 119.950 0.277 0.000 2.974 238 F HA 0.720 5.251 4.527 0.006 0.000 0.357 238 F C -0.028 175.972 175.800 0.333 0.000 1.114 238 F CA -1.495 56.675 58.000 0.282 0.000 1.099 238 F CB 0.239 39.304 39.000 0.107 0.000 1.205 238 F HN -0.013 nan 8.300 nan 0.000 0.535 239 F N 1.835 121.805 119.950 0.032 0.000 2.520 239 F HA 0.724 5.254 4.527 0.004 0.000 0.322 239 F C 0.713 176.486 175.800 -0.045 0.000 1.103 239 F CA -0.595 57.423 58.000 0.029 0.000 0.926 239 F CB 1.717 40.678 39.000 -0.065 0.000 1.154 239 F HN 0.353 nan 8.300 nan 0.000 0.453 240 G N 3.844 112.701 108.800 0.094 0.000 2.712 240 G HA2 -0.141 3.823 3.960 0.006 0.000 0.686 240 G HA3 -0.141 3.823 3.960 0.006 0.000 0.686 240 G C -2.554 172.323 174.900 -0.038 0.000 1.321 240 G CA -1.200 43.886 45.100 -0.023 0.000 0.813 240 G HN 0.450 nan 8.290 nan 0.000 0.599 241 P HA -0.056 nan 4.420 nan 0.000 0.218 241 P C 1.291 178.558 177.300 -0.056 0.000 1.148 241 P CA 1.477 64.543 63.100 -0.057 0.000 0.822 241 P CB 0.087 31.747 31.700 -0.067 0.000 0.784 242 N N -2.077 116.554 118.700 -0.115 0.000 2.203 242 N HA 0.107 4.851 4.740 0.006 0.000 0.207 242 N C 1.001 176.335 175.510 -0.292 0.000 1.130 242 N CA 0.817 53.740 53.050 -0.212 0.000 0.861 242 N CB 0.400 38.716 38.487 -0.286 0.000 1.005 242 N HN 0.089 nan 8.380 nan 0.000 0.507 243 G N 1.810 110.548 108.800 -0.104 0.000 2.153 243 G HA2 -0.340 3.623 3.960 0.006 0.000 0.252 243 G HA3 -0.340 3.623 3.960 0.006 0.000 0.252 243 G C 1.056 176.013 174.900 0.095 0.000 0.994 243 G CA 0.236 45.357 45.100 0.034 0.000 0.698 243 G HN 0.367 nan 8.290 nan 0.000 0.521 244 R N -0.090 120.395 120.500 -0.025 0.000 2.193 244 R HA 0.412 4.756 4.340 0.006 0.000 0.213 244 R C 1.570 178.049 176.300 0.299 0.000 1.055 244 R CA 1.112 57.314 56.100 0.170 0.000 0.995 244 R CB 0.126 30.476 30.300 0.083 0.000 0.893 244 R HN 1.292 nan 8.270 nan 0.000 0.459 245 G N -1.542 107.280 108.800 0.037 0.000 2.369 245 G HA2 -0.102 3.862 3.960 0.006 0.000 0.293 245 G HA3 -0.102 3.862 3.960 0.006 0.000 0.293 245 G C 0.249 175.080 174.900 -0.116 0.000 1.301 245 G CA -0.574 44.534 45.100 0.013 0.000 0.913 245 G HN -0.176 nan 8.290 nan 0.000 0.540 246 V N 0.429 120.201 119.914 -0.236 0.000 2.392 246 V HA -0.188 3.936 4.120 0.006 0.000 0.249 246 V C 2.507 178.569 176.094 -0.055 0.000 1.059 246 V CA 3.032 65.206 62.300 -0.208 0.000 1.051 246 V CB -1.426 30.197 31.823 -0.333 0.000 0.658 246 V HN 0.827 nan 8.190 nan 0.000 0.455 247 Y N 0.908 121.183 120.300 -0.041 0.000 2.207 247 Y HA -0.215 4.338 4.550 0.005 0.000 0.287 247 Y C 2.415 178.326 175.900 0.018 0.000 1.156 247 Y CA 1.945 60.039 58.100 -0.010 0.000 1.182 247 Y CB -0.699 37.759 38.460 -0.004 0.000 0.979 247 Y HN 0.307 nan 8.280 nan 0.000 0.521 248 E N 0.996 120.667 120.200 -0.881 0.000 2.072 248 E HA -0.161 4.192 4.350 0.006 0.000 0.191 248 E C 2.416 178.886 176.600 -0.216 0.000 0.985 248 E CA 0.978 57.022 56.400 -0.593 0.000 0.801 248 E CB -0.281 29.042 29.700 -0.628 0.000 0.750 248 E HN 0.600 nan 8.360 nan 0.000 0.452 249 A N 0.855 123.599 122.820 -0.126 0.000 1.978 249 A HA -0.196 4.127 4.320 0.006 0.000 0.220 249 A C 1.856 179.427 177.584 -0.022 0.000 1.170 249 A CA 1.332 53.355 52.037 -0.023 0.000 0.636 249 A CB -0.322 18.745 19.000 0.111 0.000 0.810 249 A HN 0.311 nan 8.150 nan 0.000 0.448 250 Q N -1.491 118.298 119.800 -0.018 0.000 2.280 250 Q HA 0.298 4.642 4.340 0.006 0.000 0.202 250 Q C 0.820 176.820 176.000 -0.001 0.000 0.903 250 Q CA 0.246 56.048 55.803 -0.001 0.000 0.948 250 Q CB 0.160 28.907 28.738 0.015 0.000 1.058 250 Q HN 0.858 nan 8.270 nan 0.000 0.493 251 G N 1.072 109.863 108.800 -0.016 0.000 2.147 251 G HA2 -0.258 3.705 3.960 0.006 0.000 0.244 251 G HA3 -0.258 3.705 3.960 0.006 0.000 0.244 251 G C 0.410 175.323 174.900 0.022 0.000 1.005 251 G CA -0.004 45.091 45.100 -0.008 0.000 0.713 251 G HN 0.406 nan 8.290 nan 0.000 0.515 252 L N -0.153 121.108 121.223 0.063 0.000 2.653 252 L HA 0.302 4.645 4.340 0.006 0.000 0.231 252 L C 1.224 178.206 176.870 0.186 0.000 1.153 252 L CA -0.297 54.616 54.840 0.123 0.000 0.933 252 L CB 0.239 42.401 42.059 0.172 0.000 1.175 252 L HN 0.267 nan 8.230 nan 0.000 0.473 253 E N 1.490 121.781 120.200 0.150 0.000 2.652 253 E HA 0.096 4.450 4.350 0.006 0.000 0.255 253 E C 1.267 177.923 176.600 0.094 0.000 0.952 253 E CA 1.100 57.598 56.400 0.163 0.000 0.947 253 E CB 0.223 29.966 29.700 0.072 0.000 0.912 253 E HN 0.363 nan 8.360 nan 0.000 0.489 254 G N 3.985 112.834 108.800 0.081 0.000 2.176 254 G HA2 -0.331 3.633 3.960 0.006 0.000 0.253 254 G HA3 -0.331 3.633 3.960 0.006 0.000 0.253 254 G C 0.702 175.590 174.900 -0.021 0.000 0.979 254 G CA 0.562 45.669 45.100 0.011 0.000 0.641 254 G HN 0.566 nan 8.290 nan 0.000 0.530 255 Q N -0.771 119.023 119.800 -0.010 0.000 2.246 255 Q HA 0.332 4.676 4.340 0.006 0.000 0.222 255 Q C 0.404 176.356 176.000 -0.081 0.000 0.851 255 Q CA -0.100 55.680 55.803 -0.037 0.000 0.945 255 Q CB 1.037 29.771 28.738 -0.007 0.000 1.122 255 Q HN 0.487 nan 8.270 nan 0.000 0.508 256 I N 1.945 122.439 120.570 -0.126 0.000 2.315 256 I HA 0.059 4.233 4.170 0.006 0.000 0.291 256 I C 0.774 176.706 176.117 -0.309 0.000 1.006 256 I CA -0.090 61.076 61.300 -0.223 0.000 1.265 256 I CB 1.051 38.816 38.000 -0.391 0.000 1.387 256 I HN 0.038 nan 8.210 nan 0.000 0.475 257 D N 5.616 125.798 120.400 -0.365 0.000 2.117 257 D HA -0.071 4.573 4.640 0.006 0.000 0.198 257 D C -0.115 175.532 176.300 -1.089 0.000 0.982 257 D CA 1.884 55.444 54.000 -0.733 0.000 0.828 257 D CB 0.225 40.523 40.800 -0.836 0.000 0.967 257 D HN 0.333 nan 8.370 nan 0.000 0.464 258 F N -0.293 119.543 119.950 -0.189 0.000 2.569 258 F HA 0.388 4.918 4.527 0.006 0.000 0.312 258 F C -0.357 175.285 175.800 -0.263 0.000 1.109 258 F CA -1.105 56.759 58.000 -0.228 0.000 0.919 258 F CB 2.043 40.961 39.000 -0.136 0.000 1.211 258 F HN -0.436 nan 8.300 nan 0.000 0.446 259 V N 3.481 123.315 119.914 -0.133 0.000 2.487 259 V HA 0.589 4.713 4.120 0.006 0.000 0.298 259 V C -0.855 175.130 176.094 -0.181 0.000 1.028 259 V CA -0.870 61.295 62.300 -0.225 0.000 0.860 259 V CB 1.995 33.595 31.823 -0.371 0.000 0.991 259 V HN 0.655 nan 8.190 nan 0.000 0.427 260 V N 4.702 124.476 119.914 -0.232 0.000 2.547 260 V HA 1.031 5.155 4.120 0.006 0.000 0.299 260 V C 0.332 176.080 176.094 -0.576 0.000 1.040 260 V CA 0.623 62.694 62.300 -0.383 0.000 0.913 260 V CB 1.527 33.153 31.823 -0.328 0.000 0.992 260 V HN 1.042 nan 8.190 nan 0.000 0.449 261 G N 3.075 111.177 108.800 -1.163 0.000 2.749 261 G HA2 0.640 4.604 3.960 0.006 0.000 0.300 261 G HA3 0.640 4.604 3.960 0.006 0.000 0.300 261 G C -0.975 173.286 174.900 -1.066 0.000 1.352 261 G CA 0.090 44.534 45.100 -1.094 0.000 0.789 261 G HN 0.931 nan 8.290 nan 0.000 0.509 262 T N -1.339 112.945 114.554 -0.450 0.000 2.896 262 T HA 0.541 4.894 4.350 0.006 0.000 0.297 262 T C -0.390 174.468 174.700 0.263 0.000 1.108 262 T CA -0.498 61.498 62.100 -0.172 0.000 1.004 262 T CB 1.171 69.956 68.868 -0.139 0.000 1.159 262 T HN 0.197 nan 8.240 nan 0.000 0.499 263 F N 1.722 121.768 119.950 0.160 0.000 2.776 263 F HA 0.273 4.803 4.527 0.006 0.000 0.300 263 F C 1.861 177.709 175.800 0.081 0.000 1.116 263 F CA -0.387 57.698 58.000 0.142 0.000 1.375 263 F CB -0.681 38.389 39.000 0.116 0.000 1.109 263 F HN 0.566 nan 8.300 nan 0.000 0.585 267 V N 1.758 121.756 119.914 0.140 0.000 2.453 267 V HA 0.220 4.344 4.120 0.006 0.000 0.247 267 V C 1.810 177.905 176.094 0.002 0.000 1.048 267 V CA 1.866 64.182 62.300 0.027 0.000 1.049 267 V CB -0.688 31.115 31.823 -0.034 0.000 0.672 267 V HN 0.923 nan 8.190 nan 0.000 0.457 268 G N -0.515 108.316 108.800 0.052 0.000 2.135 268 G HA2 -0.167 3.797 3.960 0.006 0.000 0.183 268 G HA3 -0.167 3.797 3.960 0.006 0.000 0.183 268 G C 0.171 175.075 174.900 0.008 0.000 1.004 268 G CA 0.371 45.482 45.100 0.018 0.000 0.677 268 G HN 0.716 nan 8.290 nan 0.000 0.512 269 T N -1.806 112.789 114.554 0.068 0.000 2.648 269 T HA 0.703 5.057 4.350 0.006 0.000 0.304 269 T C -0.126 174.686 174.700 0.187 0.000 1.312 269 T CA 0.557 62.709 62.100 0.087 0.000 1.023 269 T CB 1.258 70.151 68.868 0.042 0.000 1.612 269 T HN 1.549 nan 8.240 nan 0.000 0.487 270 V N -0.300 119.724 119.914 0.183 0.000 2.863 270 V HA 1.008 5.132 4.120 0.006 0.000 0.307 270 V C 0.514 176.772 176.094 0.274 0.000 1.061 270 V CA 0.360 62.771 62.300 0.185 0.000 1.024 270 V CB 0.423 32.316 31.823 0.115 0.000 1.049 270 V HN 1.678 nan 8.190 nan 0.000 0.471 271 G N 0.750 109.615 108.800 0.109 0.000 2.317 271 G HA2 0.559 4.523 3.960 0.006 0.000 0.445 271 G HA3 0.559 4.523 3.960 0.006 0.000 0.445 271 G C -0.550 174.114 174.900 -0.392 0.000 1.486 271 G CA -0.192 44.831 45.100 -0.129 0.000 0.991 271 G HN 1.653 nan 8.290 nan 0.000 0.660 272 G N -1.212 107.366 108.800 -0.369 0.000 2.730 272 G HA2 1.165 5.129 3.960 0.006 0.000 0.289 272 G HA3 1.165 5.129 3.960 0.006 0.000 0.289 272 G C -0.921 173.896 174.900 -0.139 0.000 1.341 272 G CA -0.116 44.778 45.100 -0.342 0.000 0.932 272 G HN 1.936 nan 8.290 nan 0.000 0.481 273 F N -2.047 117.824 119.950 -0.132 0.000 2.713 273 F HA 0.772 5.303 4.527 0.006 0.000 0.311 273 F C -1.375 174.467 175.800 0.071 0.000 1.141 273 F CA -1.466 56.585 58.000 0.086 0.000 0.939 273 F CB 1.563 40.595 39.000 0.053 0.000 1.325 273 F HN 0.456 nan 8.300 nan 0.000 0.453 274 V N 2.386 122.569 119.914 0.448 0.000 2.638 274 V HA 0.762 4.886 4.120 0.006 0.000 0.306 274 V C -0.565 175.811 176.094 0.469 0.000 1.052 274 V CA -0.660 61.850 62.300 0.350 0.000 0.885 274 V CB 1.616 33.673 31.823 0.390 0.000 0.999 274 V HN 1.020 nan 8.190 nan 0.000 0.424 275 V N 1.293 121.316 119.914 0.182 0.000 2.919 275 V HA 1.036 5.160 4.120 0.006 0.000 0.316 275 V C -0.324 175.555 176.094 -0.359 0.000 1.077 275 V CA -0.446 61.836 62.300 -0.030 0.000 0.977 275 V CB 1.919 33.715 31.823 -0.044 0.000 1.039 275 V HN 0.989 nan 8.190 nan 0.000 0.441 276 S N 1.073 116.434 115.700 -0.564 0.000 2.578 276 S HA 0.457 4.930 4.470 0.006 0.000 0.272 276 S C -0.485 173.877 174.600 -0.396 0.000 1.145 276 S CA -0.588 57.218 58.200 -0.658 0.000 0.835 276 S CB 1.909 64.391 63.200 -1.197 0.000 1.104 276 S HN 0.860 nan 8.310 nan 0.000 0.458 277 N N 1.425 119.958 118.700 -0.279 0.000 2.236 277 N HA 0.070 4.813 4.740 0.006 0.000 0.196 277 N C -0.187 175.262 175.510 -0.102 0.000 1.114 277 N CA -0.048 52.915 53.050 -0.145 0.000 0.859 277 N CB -0.109 38.307 38.487 -0.119 0.000 0.982 277 N HN 0.645 nan 8.380 nan 0.000 0.493 278 H N 3.106 122.062 119.070 -0.190 0.000 2.964 278 H HA 0.036 4.596 4.556 0.006 0.000 0.328 278 H C -1.296 174.067 175.328 0.059 0.000 1.030 278 H CA -0.676 55.338 56.048 -0.058 0.000 1.445 278 H CB 1.433 31.199 29.762 0.007 0.000 1.449 278 H HN 0.028 nan 8.280 nan 0.000 0.581 279 P HA -0.076 nan 4.420 nan 0.000 0.222 279 P C 0.312 177.749 177.300 0.227 0.000 1.147 279 P CA 1.245 64.379 63.100 0.057 0.000 0.790 279 P CB 0.320 31.986 31.700 -0.058 0.000 0.780 280 K N -1.823 118.875 120.400 0.497 0.000 2.397 280 K HA 0.111 4.434 4.320 0.006 0.000 0.202 280 K C 1.309 178.084 176.600 0.292 0.000 1.022 280 K CA -0.373 56.117 56.287 0.339 0.000 1.141 280 K CB -0.342 32.338 32.500 0.300 0.000 0.857 280 K HN -0.064 nan 8.250 nan 0.000 0.514 281 F N 2.960 123.027 119.950 0.194 0.000 2.161 281 F HA -0.206 4.326 4.527 0.007 0.000 0.300 281 F C 1.920 177.742 175.800 0.036 0.000 1.089 281 F CA 1.589 59.661 58.000 0.121 0.000 1.282 281 F CB 0.189 39.283 39.000 0.158 0.000 1.010 281 F HN 0.053 nan 8.300 nan 0.000 0.485 282 E N 0.229 120.434 120.200 0.008 0.000 2.209 282 E HA -0.203 4.151 4.350 0.006 0.000 0.196 282 E C 2.374 178.866 176.600 -0.180 0.000 0.993 282 E CA 1.002 57.323 56.400 -0.133 0.000 0.819 282 E CB -0.664 29.021 29.700 -0.025 0.000 0.745 282 E HN 0.473 nan 8.360 nan 0.000 0.477 283 A N 0.891 123.648 122.820 -0.105 0.000 2.019 283 A HA -0.133 4.190 4.320 0.006 0.000 0.219 283 A C 2.547 180.030 177.584 -0.168 0.000 1.164 283 A CA 1.068 53.046 52.037 -0.098 0.000 0.644 283 A CB -0.512 18.466 19.000 -0.036 0.000 0.805 283 A HN 0.137 nan 8.150 nan 0.000 0.449 284 V N 0.180 119.932 119.914 -0.269 0.000 2.380 284 V HA -0.328 3.796 4.120 0.006 0.000 0.251 284 V C 2.575 178.457 176.094 -0.354 0.000 1.063 284 V CA 2.328 64.436 62.300 -0.320 0.000 1.055 284 V CB -0.844 30.687 31.823 -0.486 0.000 0.657 284 V HN 0.581 nan 8.190 nan 0.000 0.455 285 R N -0.282 119.934 120.500 -0.473 0.000 2.127 285 R HA -0.107 4.237 4.340 0.006 0.000 0.238 285 R C 2.154 178.350 176.300 -0.173 0.000 1.134 285 R CA 1.286 57.077 56.100 -0.516 0.000 0.975 285 R CB -0.391 29.627 30.300 -0.469 0.000 0.865 285 R HN 0.456 nan 8.270 nan 0.000 0.447 286 L N -0.638 120.505 121.223 -0.134 0.000 2.313 286 L HA 0.009 4.353 4.340 0.006 0.000 0.214 286 L C 2.139 178.984 176.870 -0.041 0.000 1.119 286 L CA 0.824 55.624 54.840 -0.067 0.000 0.809 286 L CB -0.135 41.891 42.059 -0.056 0.000 0.933 286 L HN 0.190 nan 8.230 nan 0.000 0.449 287 A N -1.933 120.857 122.820 -0.050 0.000 2.287 287 A HA 0.060 4.384 4.320 0.006 0.000 0.214 287 A C 0.835 178.430 177.584 0.019 0.000 1.228 287 A CA -0.209 51.820 52.037 -0.014 0.000 0.939 287 A CB -0.079 18.902 19.000 -0.031 0.000 0.992 287 A HN 0.366 nan 8.150 nan 0.000 0.502 288 C N 1.709 121.017 119.300 0.013 0.000 2.289 288 C HA 0.452 4.915 4.460 0.006 0.000 0.340 288 C C 1.788 176.875 174.990 0.162 0.000 1.152 288 C CA -0.524 58.543 59.018 0.082 0.000 1.650 288 C CB -1.379 26.409 27.740 0.081 0.000 2.203 288 C HN 0.661 nan 8.230 nan 0.000 0.511 289 R N 3.739 124.355 120.500 0.194 0.000 2.081 289 R HA -0.064 4.279 4.340 0.006 0.000 0.235 289 R C -0.827 175.665 176.300 0.320 0.000 1.131 289 R CA 1.716 58.012 56.100 0.326 0.000 0.960 289 R CB -0.894 29.598 30.300 0.320 0.000 0.856 289 R HN 0.575 nan 8.270 nan 0.000 0.436 290 P HA -0.143 nan 4.420 nan 0.000 0.230 290 P C 0.412 177.877 177.300 0.275 0.000 1.158 290 P CA 0.961 64.224 63.100 0.271 0.000 0.769 290 P CB 0.008 31.866 31.700 0.263 0.000 0.807 291 Y N -0.237 120.115 120.300 0.086 0.000 2.301 291 Y HA 0.046 4.600 4.550 0.006 0.000 0.295 291 Y C 1.934 177.716 175.900 -0.196 0.000 1.119 291 Y CA 1.115 59.113 58.100 -0.170 0.000 1.162 291 Y CB -0.504 37.733 38.460 -0.371 0.000 1.046 291 Y HN -0.217 nan 8.280 nan 0.000 0.538 292 I N -0.986 119.468 120.570 -0.195 0.000 2.333 292 I HA -0.201 3.972 4.170 0.006 0.000 0.246 292 I C 0.538 176.305 176.117 -0.584 0.000 1.106 292 I CA 1.009 62.000 61.300 -0.514 0.000 1.411 292 I CB -0.185 37.371 38.000 -0.739 0.000 1.082 292 I HN 0.030 nan 8.210 nan 0.000 0.420 293 F N 0.481 120.392 119.950 -0.065 0.000 2.916 293 F HA 0.289 4.819 4.527 0.006 0.000 0.294 293 F C 0.515 176.286 175.800 -0.048 0.000 1.189 293 F CA 0.039 58.011 58.000 -0.047 0.000 1.369 293 F CB 0.106 39.098 39.000 -0.013 0.000 0.961 293 F HN -0.189 nan 8.300 nan 0.000 0.508 294 T N -0.153 114.399 114.554 -0.002 0.000 2.894 294 T HA 0.743 5.097 4.350 0.006 0.000 0.309 294 T C -0.648 173.996 174.700 -0.094 0.000 1.208 294 T CA -0.658 61.436 62.100 -0.011 0.000 1.016 294 T CB 1.169 70.051 68.868 0.023 0.000 1.192 294 T HN 0.133 nan 8.240 nan 0.000 0.491 295 A N 2.509 125.293 122.820 -0.060 0.000 2.445 295 A HA 0.574 4.898 4.320 0.006 0.000 0.242 295 A C 0.873 178.390 177.584 -0.112 0.000 1.075 295 A CA 0.102 52.086 52.037 -0.088 0.000 0.777 295 A CB -0.203 18.770 19.000 -0.045 0.000 1.013 295 A HN 1.248 nan 8.150 nan 0.000 0.493 296 S N 1.987 117.579 115.700 -0.180 0.000 2.593 296 S HA 0.438 4.911 4.470 0.006 0.000 0.269 296 S C 0.104 174.722 174.600 0.029 0.000 1.334 296 S CA -0.571 57.509 58.200 -0.199 0.000 1.015 296 S CB 0.079 62.925 63.200 -0.589 0.000 0.912 296 S HN 0.553 nan 8.310 nan 0.000 0.541 297 L N 2.111 123.498 121.223 0.273 0.000 2.461 297 L HA 0.315 4.659 4.340 0.006 0.000 0.272 297 L C -2.025 174.964 176.870 0.199 0.000 1.197 297 L CA -1.929 53.043 54.840 0.220 0.000 0.836 297 L CB 0.045 42.229 42.059 0.209 0.000 1.105 297 L HN 0.515 nan 8.230 nan 0.000 0.477 298 P HA 0.075 nan 4.420 nan 0.000 0.269 298 P C -2.095 175.248 177.300 0.073 0.000 1.215 298 P CA -1.104 62.051 63.100 0.091 0.000 0.780 298 P CB 0.146 31.880 31.700 0.058 0.000 0.898 299 P HA -0.215 nan 4.420 nan 0.000 0.216 299 P C 1.734 178.998 177.300 -0.061 0.000 1.153 299 P CA 1.780 64.858 63.100 -0.036 0.000 0.858 299 P CB -0.144 31.518 31.700 -0.063 0.000 0.789 300 S N -1.275 114.412 115.700 -0.022 0.000 2.382 300 S HA -0.111 4.363 4.470 0.006 0.000 0.228 300 S C 1.869 176.444 174.600 -0.042 0.000 1.027 300 S CA 1.115 59.296 58.200 -0.031 0.000 0.991 300 S CB -0.988 62.203 63.200 -0.014 0.000 0.823 300 S HN -0.151 nan 8.310 nan 0.000 0.469 301 V N 1.285 121.187 119.914 -0.020 0.000 2.307 301 V HA -0.110 4.014 4.120 0.006 0.000 0.245 301 V C 2.412 178.474 176.094 -0.053 0.000 1.045 301 V CA 1.758 64.052 62.300 -0.009 0.000 1.024 301 V CB -0.660 31.192 31.823 0.049 0.000 0.651 301 V HN 0.406 nan 8.190 nan 0.000 0.449 302 V N 0.342 120.208 119.914 -0.079 0.000 2.407 302 V HA -0.224 3.900 4.120 0.006 0.000 0.248 302 V C 2.669 178.655 176.094 -0.180 0.000 1.055 302 V CA 1.892 64.095 62.300 -0.160 0.000 1.049 302 V CB -1.147 30.522 31.823 -0.257 0.000 0.662 302 V HN 0.548 nan 8.190 nan 0.000 0.455 303 A N 1.018 123.747 122.820 -0.150 0.000 1.898 303 A HA -0.216 4.108 4.320 0.006 0.000 0.216 303 A C 2.532 180.038 177.584 -0.130 0.000 1.181 303 A CA 2.494 54.450 52.037 -0.135 0.000 0.620 303 A CB -1.027 17.910 19.000 -0.105 0.000 0.819 303 A HN 0.629 nan 8.150 nan 0.000 0.442 304 T N -1.916 112.564 114.554 -0.125 0.000 2.777 304 T HA 0.044 4.398 4.350 0.006 0.000 0.266 304 T C 1.969 176.553 174.700 -0.193 0.000 1.040 304 T CA 1.706 63.729 62.100 -0.129 0.000 1.141 304 T CB -0.652 68.152 68.868 -0.107 0.000 0.868 304 T HN 0.558 nan 8.240 nan 0.000 0.444 305 A N 1.807 124.457 122.820 -0.283 0.000 1.877 305 A HA -0.051 4.273 4.320 0.006 0.000 0.216 305 A C 2.661 179.989 177.584 -0.428 0.000 1.186 305 A CA 2.235 53.957 52.037 -0.526 0.000 0.620 305 A CB -1.537 16.899 19.000 -0.940 0.000 0.822 305 A HN 0.559 nan 8.150 nan 0.000 0.443 306 T N -0.226 114.149 114.554 -0.297 0.000 2.708 306 T HA -0.118 4.235 4.350 0.006 0.000 0.266 306 T C 2.028 176.641 174.700 -0.145 0.000 1.037 306 T CA 1.954 63.933 62.100 -0.202 0.000 1.146 306 T CB -0.621 68.162 68.868 -0.141 0.000 0.865 306 T HN 0.550 nan 8.240 nan 0.000 0.435 307 T N 1.478 115.957 114.554 -0.125 0.000 2.746 307 T HA -0.115 4.239 4.350 0.006 0.000 0.267 307 T C 2.330 176.980 174.700 -0.083 0.000 1.039 307 T CA 1.496 63.546 62.100 -0.083 0.000 1.142 307 T CB -0.467 68.360 68.868 -0.069 0.000 0.866 307 T HN 0.367 nan 8.240 nan 0.000 0.444 308 S N 0.610 116.239 115.700 -0.118 0.000 2.356 308 S HA -0.041 4.433 4.470 0.006 0.000 0.223 308 S C 2.073 176.615 174.600 -0.097 0.000 1.032 308 S CA 0.894 59.034 58.200 -0.101 0.000 1.005 308 S CB -0.516 62.607 63.200 -0.128 0.000 0.867 308 S HN 0.452 nan 8.310 nan 0.000 0.449 309 I N 1.337 121.805 120.570 -0.171 0.000 2.208 309 I HA -0.225 3.949 4.170 0.006 0.000 0.245 309 I C 2.846 178.969 176.117 0.010 0.000 1.097 309 I CA 1.395 62.592 61.300 -0.171 0.000 1.363 309 I CB -0.343 37.495 38.000 -0.271 0.000 1.051 309 I HN 0.274 nan 8.210 nan 0.000 0.413 310 R N 0.754 121.249 120.500 -0.008 0.000 2.081 310 R HA -0.149 4.194 4.340 0.006 0.000 0.235 310 R C 2.292 178.608 176.300 0.027 0.000 1.131 310 R CA 1.216 57.331 56.100 0.026 0.000 0.960 310 R CB -0.307 29.993 30.300 -0.001 0.000 0.856 310 R HN 0.400 nan 8.270 nan 0.000 0.436 311 K N 0.711 121.115 120.400 0.007 0.000 2.097 311 K HA -0.075 4.248 4.320 0.006 0.000 0.205 311 K C 2.115 178.727 176.600 0.022 0.000 1.050 311 K CA 0.974 57.263 56.287 0.002 0.000 0.938 311 K CB -0.132 32.365 32.500 -0.005 0.000 0.718 311 K HN 0.154 nan 8.250 nan 0.000 0.442 312 L N 0.658 121.928 121.223 0.079 0.000 2.265 312 L HA -0.142 4.201 4.340 0.006 0.000 0.215 312 L C 2.341 179.322 176.870 0.184 0.000 1.117 312 L CA 0.849 55.790 54.840 0.168 0.000 0.782 312 L CB -0.352 41.849 42.059 0.236 0.000 0.914 312 L HN 0.253 nan 8.230 nan 0.000 0.441 313 M N -0.775 118.903 119.600 0.129 0.000 2.279 313 M HA -0.132 4.352 4.480 0.006 0.000 0.264 313 M C 1.401 177.604 176.300 -0.161 0.000 1.062 313 M CA 1.966 57.218 55.300 -0.081 0.000 1.099 313 M CB -0.382 32.171 32.600 -0.078 0.000 1.394 313 M HN 0.380 nan 8.290 nan 0.000 0.426 314 T N -3.678 110.754 114.554 -0.202 0.000 3.393 314 T HA 0.519 4.872 4.350 0.006 0.000 0.298 314 T C 0.327 174.669 174.700 -0.597 0.000 1.004 314 T CA -0.330 61.480 62.100 -0.484 0.000 0.956 314 T CB 0.175 68.904 68.868 -0.232 0.000 1.182 314 T HN 0.178 nan 8.240 nan 0.000 0.497 315 A N 1.414 124.037 122.820 -0.329 0.000 3.135 315 A HA 0.309 4.632 4.320 0.006 0.000 0.253 315 A C 1.368 178.903 177.584 -0.082 0.000 1.638 315 A CA -0.476 51.474 52.037 -0.144 0.000 1.295 315 A CB -0.779 18.216 19.000 -0.008 0.000 1.106 315 A HN 0.621 nan 8.150 nan 0.000 0.648 316 H N 0.465 119.570 119.070 0.057 0.000 2.387 316 H HA -0.119 4.441 4.556 0.006 0.000 0.299 316 H C 1.441 176.806 175.328 0.062 0.000 1.090 316 H CA 1.962 58.045 56.048 0.057 0.000 1.332 316 H CB 0.030 29.812 29.762 0.033 0.000 1.386 316 H HN 0.675 nan 8.280 nan 0.000 0.516 317 E N 1.141 121.434 120.200 0.154 0.000 2.047 317 E HA -0.082 4.272 4.350 0.006 0.000 0.191 317 E C 2.265 178.917 176.600 0.087 0.000 0.987 317 E CA 0.807 57.270 56.400 0.105 0.000 0.799 317 E CB 0.001 29.746 29.700 0.075 0.000 0.752 317 E HN 0.347 nan 8.360 nan 0.000 0.449 318 K N 0.331 120.774 120.400 0.072 0.000 2.026 318 K HA -0.130 4.194 4.320 0.006 0.000 0.208 318 K C 2.282 178.921 176.600 0.066 0.000 1.048 318 K CA 1.293 57.614 56.287 0.056 0.000 0.929 318 K CB -0.119 32.411 32.500 0.049 0.000 0.713 318 K HN -0.027 nan 8.250 nan 0.000 0.439 319 R N 1.263 121.835 120.500 0.121 0.000 2.091 319 R HA -0.218 4.126 4.340 0.006 0.000 0.238 319 R C 2.119 178.555 176.300 0.228 0.000 1.136 319 R CA 1.904 58.119 56.100 0.190 0.000 0.959 319 R CB -0.083 30.385 30.300 0.279 0.000 0.856 319 R HN 0.076 nan 8.270 nan 0.000 0.437 320 E N 0.477 120.789 120.200 0.187 0.000 2.038 320 E HA -0.194 4.160 4.350 0.006 0.000 0.195 320 E C 2.038 178.721 176.600 0.139 0.000 1.000 320 E CA 1.786 58.286 56.400 0.165 0.000 0.803 320 E CB 0.005 29.773 29.700 0.113 0.000 0.750 320 E HN 0.308 nan 8.360 nan 0.000 0.448 321 R N -0.387 120.167 120.500 0.090 0.000 2.081 321 R HA -0.120 4.224 4.340 0.006 0.000 0.235 321 R C 2.445 178.768 176.300 0.037 0.000 1.131 321 R CA 1.195 57.333 56.100 0.063 0.000 0.960 321 R CB -0.578 29.751 30.300 0.048 0.000 0.856 321 R HN 0.229 nan 8.270 nan 0.000 0.436 322 L N 0.053 121.261 121.223 -0.026 0.000 1.989 322 L HA -0.160 4.183 4.340 0.006 0.000 0.211 322 L C 1.753 178.508 176.870 -0.191 0.000 1.071 322 L CA 1.799 56.530 54.840 -0.182 0.000 0.749 322 L CB -0.611 41.195 42.059 -0.420 0.000 0.890 322 L HN 0.174 nan 8.230 nan 0.000 0.431 323 W N -0.886 120.375 121.300 -0.064 0.000 2.388 323 W HA -0.140 4.524 4.660 0.007 0.000 0.294 323 W C 3.086 179.588 176.519 -0.029 0.000 1.212 323 W CA 1.394 58.705 57.345 -0.056 0.000 1.271 323 W CB -0.613 28.809 29.460 -0.063 0.000 1.126 323 W HN 0.227 nan 8.180 nan 0.000 0.535 324 S N 0.485 116.309 115.700 0.208 0.000 2.368 324 S HA -0.213 4.260 4.470 0.006 0.000 0.225 324 S C 1.758 176.412 174.600 0.090 0.000 1.030 324 S CA 1.850 60.126 58.200 0.126 0.000 0.999 324 S CB -0.475 62.780 63.200 0.092 0.000 0.844 324 S HN 0.206 nan 8.310 nan 0.000 0.459 325 N N 1.716 120.455 118.700 0.066 0.000 2.120 325 N HA 0.024 4.767 4.740 0.006 0.000 0.188 325 N C 1.906 177.433 175.510 0.029 0.000 1.024 325 N CA 1.359 54.433 53.050 0.040 0.000 0.852 325 N CB -0.922 37.592 38.487 0.046 0.000 1.003 325 N HN 0.506 nan 8.380 nan 0.000 0.424 326 A N 1.661 124.497 122.820 0.027 0.000 1.877 326 A HA -0.099 4.224 4.320 0.006 0.000 0.216 326 A C 2.243 179.893 177.584 0.109 0.000 1.186 326 A CA 1.149 53.208 52.037 0.037 0.000 0.620 326 A CB -0.393 18.585 19.000 -0.037 0.000 0.822 326 A HN 0.223 nan 8.150 nan 0.000 0.443 327 R N -0.574 120.009 120.500 0.139 0.000 2.092 327 R HA -0.055 4.289 4.340 0.006 0.000 0.231 327 R C 2.470 178.834 176.300 0.106 0.000 1.119 327 R CA 1.113 57.289 56.100 0.126 0.000 0.970 327 R CB -0.469 29.899 30.300 0.115 0.000 0.864 327 R HN 0.519 nan 8.270 nan 0.000 0.440 328 A N 1.362 124.228 122.820 0.077 0.000 1.902 328 A HA -0.161 4.163 4.320 0.006 0.000 0.217 328 A C 2.100 179.705 177.584 0.035 0.000 1.181 328 A CA 1.070 53.138 52.037 0.051 0.000 0.623 328 A CB -0.430 18.591 19.000 0.035 0.000 0.818 328 A HN 0.221 nan 8.150 nan 0.000 0.443 329 L N -1.032 120.201 121.223 0.017 0.000 2.027 329 L HA -0.147 4.196 4.340 0.006 0.000 0.206 329 L C 2.430 179.281 176.870 -0.033 0.000 1.074 329 L CA 2.524 57.338 54.840 -0.043 0.000 0.745 329 L CB -0.768 41.242 42.059 -0.081 0.000 0.898 329 L HN 0.612 nan 8.230 nan 0.000 0.433 330 H N -0.508 118.534 119.070 -0.046 0.000 2.290 330 H HA -0.130 4.429 4.556 0.006 0.000 0.298 330 H C 1.920 177.244 175.328 -0.006 0.000 1.087 330 H CA 1.942 57.976 56.048 -0.024 0.000 1.291 330 H CB -0.347 29.432 29.762 0.028 0.000 1.369 330 H HN 0.468 nan 8.280 nan 0.000 0.492 331 G N -0.595 108.331 108.800 0.211 0.000 2.422 331 G HA2 -0.222 3.741 3.960 0.006 0.000 0.218 331 G HA3 -0.222 3.741 3.960 0.006 0.000 0.218 331 G C 1.968 176.905 174.900 0.063 0.000 1.146 331 G CA 0.778 45.966 45.100 0.146 0.000 0.769 331 G HN 0.551 nan 8.290 nan 0.000 0.547 332 G N 0.796 109.617 108.800 0.034 0.000 2.402 332 G HA2 -0.106 3.858 3.960 0.006 0.000 0.216 332 G HA3 -0.106 3.858 3.960 0.006 0.000 0.216 332 G C 1.801 176.713 174.900 0.021 0.000 1.162 332 G CA 0.666 45.779 45.100 0.021 0.000 0.777 332 G HN 0.415 nan 8.290 nan 0.000 0.539 333 L N 0.028 121.224 121.223 -0.044 0.000 2.056 333 L HA 0.002 4.345 4.340 0.006 0.000 0.207 333 L C 2.790 179.717 176.870 0.095 0.000 1.078 333 L CA 1.365 56.202 54.840 -0.005 0.000 0.749 333 L CB -0.340 41.539 42.059 -0.300 0.000 0.901 333 L HN 0.204 nan 8.230 nan 0.000 0.433 334 K N 0.531 120.923 120.400 -0.014 0.000 2.032 334 K HA -0.218 4.106 4.320 0.006 0.000 0.209 334 K C 2.121 178.744 176.600 0.039 0.000 1.048 334 K CA 1.535 57.826 56.287 0.007 0.000 0.927 334 K CB -0.112 32.385 32.500 -0.004 0.000 0.712 334 K HN 0.277 nan 8.250 nan 0.000 0.441 335 A N 0.755 123.601 122.820 0.043 0.000 1.972 335 A HA -0.133 4.191 4.320 0.006 0.000 0.219 335 A C 2.024 179.623 177.584 0.026 0.000 1.169 335 A CA 1.448 53.506 52.037 0.036 0.000 0.635 335 A CB -0.390 18.633 19.000 0.038 0.000 0.810 335 A HN 0.373 nan 8.150 nan 0.000 0.446 336 M N -1.650 117.978 119.600 0.048 0.000 2.557 336 M HA 0.058 4.542 4.480 0.006 0.000 0.259 336 M C 1.390 177.622 176.300 -0.113 0.000 1.086 336 M CA 1.092 56.398 55.300 0.011 0.000 1.096 336 M CB 0.114 32.789 32.600 0.125 0.000 1.424 336 M HN 0.672 nan 8.290 nan 0.000 0.488 337 G N -0.278 108.475 108.800 -0.078 0.000 2.163 337 G HA2 -0.215 3.748 3.960 0.006 0.000 0.213 337 G HA3 -0.215 3.748 3.960 0.006 0.000 0.213 337 G C -0.114 174.685 174.900 -0.170 0.000 0.991 337 G CA -0.710 44.314 45.100 -0.127 0.000 0.653 337 G HN 0.302 nan 8.290 nan 0.000 0.518 338 F N 1.119 121.061 119.950 -0.014 0.000 2.471 338 F HA 0.469 4.999 4.527 0.005 0.000 0.353 338 F C 1.311 177.095 175.800 -0.027 0.000 1.113 338 F CA -0.210 57.782 58.000 -0.014 0.000 1.262 338 F CB 0.673 39.647 39.000 -0.043 0.000 1.146 338 F HN 0.067 nan 8.300 nan 0.000 0.578 339 R N 4.498 125.117 120.500 0.198 0.000 2.216 339 R HA 0.431 4.775 4.340 0.006 0.000 0.332 339 R C -1.169 175.186 176.300 0.092 0.000 1.056 339 R CA -0.286 55.881 56.100 0.113 0.000 0.901 339 R CB 0.139 30.502 30.300 0.104 0.000 1.039 339 R HN 0.693 nan 8.270 nan 0.000 0.456 340 L N 2.746 123.989 121.223 0.033 0.000 2.358 340 L HA 0.395 4.739 4.340 0.006 0.000 0.268 340 L C 1.664 178.563 176.870 0.048 0.000 1.032 340 L CA -0.673 54.159 54.840 -0.014 0.000 0.805 340 L CB 1.616 43.569 42.059 -0.177 0.000 1.253 340 L HN 0.842 nan 8.230 nan 0.000 0.452 341 G N -0.119 108.723 108.800 0.069 0.000 2.534 341 G HA2 -0.045 3.919 3.960 0.006 0.000 0.217 341 G HA3 -0.045 3.919 3.960 0.006 0.000 0.217 341 G C 0.492 175.479 174.900 0.145 0.000 1.128 341 G CA 0.761 45.923 45.100 0.105 0.000 0.784 341 G HN 0.629 nan 8.290 nan 0.000 0.542 342 T N -3.441 111.230 114.554 0.195 0.000 2.912 342 T HA 0.515 4.869 4.350 0.006 0.000 0.299 342 T C 0.334 175.212 174.700 0.297 0.000 1.052 342 T CA -0.723 61.525 62.100 0.247 0.000 0.996 342 T CB 2.604 71.643 68.868 0.285 0.000 1.070 342 T HN -0.157 nan 8.240 nan 0.000 0.465 343 E N 1.545 121.871 120.200 0.210 0.000 2.106 343 E HA 0.034 4.388 4.350 0.006 0.000 0.192 343 E C 1.244 177.984 176.600 0.232 0.000 0.984 343 E CA 1.361 57.879 56.400 0.197 0.000 0.806 343 E CB -0.058 29.715 29.700 0.121 0.000 0.750 343 E HN 0.924 nan 8.360 nan 0.000 0.458 344 T N -2.777 111.842 114.554 0.107 0.000 2.924 344 T HA 0.296 4.650 4.350 0.006 0.000 0.291 344 T C -0.012 174.451 174.700 -0.395 0.000 1.045 344 T CA -0.939 61.105 62.100 -0.093 0.000 1.015 344 T CB 1.888 70.735 68.868 -0.035 0.000 1.103 344 T HN 0.050 nan 8.240 nan 0.000 0.496 345 C N 2.702 121.632 119.300 -0.617 0.000 2.492 345 C HA 0.357 4.821 4.460 0.006 0.000 0.362 345 C C 0.506 175.506 174.990 0.016 0.000 1.207 345 C CA -0.208 58.518 59.018 -0.486 0.000 1.626 345 C CB -2.184 25.377 27.740 -0.299 0.000 2.239 345 C HN 0.847 nan 8.230 nan 0.000 0.547 346 D N 2.153 122.636 120.400 0.137 0.000 2.407 346 D HA 0.140 4.784 4.640 0.006 0.000 0.208 346 D C 0.851 177.486 176.300 0.558 0.000 1.083 346 D CA 0.690 54.858 54.000 0.280 0.000 0.844 346 D CB 0.614 41.533 40.800 0.199 0.000 0.967 346 D HN 0.721 nan 8.370 nan 0.000 0.506 347 S N -1.152 114.837 115.700 0.481 0.000 2.727 347 S HA 0.622 5.096 4.470 0.006 0.000 0.278 347 S C -0.060 174.562 174.600 0.036 0.000 1.186 347 S CA -0.348 58.114 58.200 0.438 0.000 0.836 347 S CB 1.361 64.796 63.200 0.392 0.000 1.186 347 S HN -0.133 nan 8.310 nan 0.000 0.499 348 A N -0.003 122.786 122.820 -0.051 0.000 2.337 348 A HA 0.553 4.877 4.320 0.006 0.000 0.227 348 A C 0.174 177.870 177.584 0.185 0.000 1.259 348 A CA -0.215 51.747 52.037 -0.124 0.000 0.870 348 A CB -0.895 17.861 19.000 -0.407 0.000 0.927 348 A HN 0.628 nan 8.150 nan 0.000 0.497 349 I N 0.676 121.378 120.570 0.220 0.000 2.362 349 I HA 0.316 4.490 4.170 0.006 0.000 0.289 349 I C -0.993 175.231 176.117 0.178 0.000 0.994 349 I CA -0.685 60.753 61.300 0.230 0.000 1.158 349 I CB 2.143 40.286 38.000 0.238 0.000 1.315 349 I HN -0.147 nan 8.210 nan 0.000 0.451 350 V N 5.960 125.952 119.914 0.130 0.000 2.378 350 V HA 0.619 4.743 4.120 0.006 0.000 0.288 350 V C 0.181 176.296 176.094 0.034 0.000 1.016 350 V CA -0.557 61.802 62.300 0.099 0.000 0.840 350 V CB 1.433 33.276 31.823 0.034 0.000 0.994 350 V HN 0.801 nan 8.190 nan 0.000 0.431 351 A N 5.134 127.982 122.820 0.046 0.000 2.271 351 A HA 0.799 5.123 4.320 0.006 0.000 0.317 351 A C -0.558 177.026 177.584 0.000 0.000 1.245 351 A CA -0.488 51.571 52.037 0.037 0.000 0.857 351 A CB 1.179 20.221 19.000 0.071 0.000 1.175 351 A HN 0.635 nan 8.150 nan 0.000 0.512 352 V N 4.412 124.324 119.914 -0.003 0.000 2.407 352 V HA 0.310 4.433 4.120 0.006 0.000 0.278 352 V C 0.174 176.324 176.094 0.093 0.000 1.037 352 V CA -0.018 62.289 62.300 0.011 0.000 0.900 352 V CB 1.096 32.891 31.823 -0.046 0.000 0.983 352 V HN 0.930 nan 8.190 nan 0.000 0.459 353 M N 6.290 125.961 119.600 0.118 0.000 2.157 353 M HA 0.532 5.016 4.480 0.006 0.000 0.354 353 M C -0.742 175.666 176.300 0.180 0.000 1.170 353 M CA -0.085 55.298 55.300 0.138 0.000 1.060 353 M CB 1.168 33.837 32.600 0.113 0.000 1.615 353 M HN 0.424 nan 8.290 nan 0.000 0.460 354 L N 1.413 122.759 121.223 0.205 0.000 2.304 354 L HA 0.383 4.726 4.340 0.006 0.000 0.268 354 L C 1.286 178.272 176.870 0.193 0.000 1.010 354 L CA -0.452 54.501 54.840 0.189 0.000 0.813 354 L CB 1.615 43.774 42.059 0.165 0.000 1.315 354 L HN 0.742 nan 8.230 nan 0.000 0.445 355 E N -0.136 120.122 120.200 0.096 0.000 2.158 355 E HA -0.090 4.264 4.350 0.006 0.000 0.191 355 E C -0.758 175.816 176.600 -0.043 0.000 0.982 355 E CA 0.899 57.338 56.400 0.065 0.000 0.823 355 E CB 0.473 30.187 29.700 0.024 0.000 0.766 355 E HN 0.777 nan 8.360 nan 0.000 0.468 356 D N -2.917 117.286 120.400 -0.328 0.000 2.665 356 D HA -0.053 4.591 4.640 0.006 0.000 0.287 356 D C 0.335 175.917 176.300 -1.198 0.000 1.266 356 D CA -0.654 52.807 54.000 -0.899 0.000 0.830 356 D CB 0.319 40.870 40.800 -0.414 0.000 1.356 356 D HN -0.146 nan 8.370 nan 0.000 0.437 357 Q N -0.230 118.755 119.800 -1.359 0.000 2.077 357 Q HA -0.301 4.043 4.340 0.006 0.000 0.206 357 Q C 1.544 177.381 176.000 -0.273 0.000 0.989 357 Q CA 2.179 57.602 55.803 -0.634 0.000 0.853 357 Q CB 0.042 28.636 28.738 -0.240 0.000 0.907 357 Q HN 0.667 nan 8.270 nan 0.000 0.418 358 E N -0.130 119.935 120.200 -0.225 0.000 2.072 358 E HA -0.259 4.094 4.350 0.006 0.000 0.191 358 E C 2.097 178.654 176.600 -0.073 0.000 0.985 358 E CA 1.214 57.550 56.400 -0.106 0.000 0.801 358 E CB -0.089 29.560 29.700 -0.084 0.000 0.750 358 E HN 0.454 nan 8.360 nan 0.000 0.452 359 Q N -0.074 119.665 119.800 -0.101 0.000 2.084 359 Q HA -0.185 4.159 4.340 0.006 0.000 0.202 359 Q C 2.052 178.056 176.000 0.007 0.000 0.978 359 Q CA 1.446 57.227 55.803 -0.037 0.000 0.844 359 Q CB -0.178 28.538 28.738 -0.038 0.000 0.898 359 Q HN 0.361 nan 8.270 nan 0.000 0.426 360 A N 0.744 123.554 122.820 -0.017 0.000 1.877 360 A HA -0.132 4.192 4.320 0.006 0.000 0.216 360 A C 2.273 179.909 177.584 0.086 0.000 1.186 360 A CA 1.737 53.808 52.037 0.056 0.000 0.620 360 A CB -0.993 18.055 19.000 0.079 0.000 0.822 360 A HN 0.552 nan 8.150 nan 0.000 0.443 361 A N -0.701 122.147 122.820 0.047 0.000 1.902 361 A HA -0.097 4.226 4.320 0.006 0.000 0.217 361 A C 2.271 179.959 177.584 0.173 0.000 1.181 361 A CA 1.801 53.903 52.037 0.108 0.000 0.623 361 A CB -0.526 18.501 19.000 0.046 0.000 0.818 361 A HN 0.529 nan 8.150 nan 0.000 0.443 362 M N -2.051 117.604 119.600 0.090 0.000 2.132 362 M HA -0.131 4.352 4.480 0.006 0.000 0.263 362 M C 2.382 178.721 176.300 0.065 0.000 1.065 362 M CA 1.947 57.288 55.300 0.068 0.000 1.122 362 M CB -0.314 32.306 32.600 0.033 0.000 1.365 362 M HN 0.517 nan 8.290 nan 0.000 0.411 363 M N -0.258 119.390 119.600 0.080 0.000 2.067 363 M HA -0.196 4.288 4.480 0.006 0.000 0.260 363 M C 1.863 178.184 176.300 0.034 0.000 1.069 363 M CA 1.933 57.265 55.300 0.053 0.000 1.117 363 M CB -0.711 31.943 32.600 0.090 0.000 1.334 363 M HN 0.412 nan 8.290 nan 0.000 0.407 364 W N 0.633 121.882 121.300 -0.085 0.000 2.338 364 W HA -0.265 4.398 4.660 0.006 0.000 0.304 364 W C 2.343 178.812 176.519 -0.084 0.000 1.212 364 W CA 2.365 59.650 57.345 -0.101 0.000 1.264 364 W CB -0.611 28.806 29.460 -0.072 0.000 1.142 364 W HN 0.386 nan 8.180 nan 0.000 0.512 365 Q N 0.597 120.410 119.800 0.021 0.000 2.079 365 Q HA -0.090 4.254 4.340 0.006 0.000 0.200 365 Q C 2.291 178.162 176.000 -0.215 0.000 0.974 365 Q CA 2.575 58.272 55.803 -0.177 0.000 0.840 365 Q CB -0.893 27.865 28.738 0.033 0.000 0.898 365 Q HN 0.266 nan 8.270 nan 0.000 0.430 366 A N 0.159 122.900 122.820 -0.131 0.000 1.902 366 A HA -0.156 4.168 4.320 0.006 0.000 0.217 366 A C 2.104 179.569 177.584 -0.198 0.000 1.181 366 A CA 1.488 53.446 52.037 -0.131 0.000 0.623 366 A CB -0.828 18.122 19.000 -0.083 0.000 0.818 366 A HN 0.451 nan 8.150 nan 0.000 0.443 367 L N -1.335 119.725 121.223 -0.273 0.000 2.017 367 L HA -0.183 4.161 4.340 0.006 0.000 0.208 367 L C 2.579 179.259 176.870 -0.318 0.000 1.073 367 L CA 1.260 55.898 54.840 -0.336 0.000 0.745 367 L CB -0.564 41.219 42.059 -0.460 0.000 0.894 367 L HN 0.429 nan 8.230 nan 0.000 0.432 368 L N 0.051 121.014 121.223 -0.433 0.000 2.012 368 L HA -0.256 4.088 4.340 0.006 0.000 0.210 368 L C 2.082 178.796 176.870 -0.260 0.000 1.073 368 L CA 1.918 56.514 54.840 -0.406 0.000 0.748 368 L CB -0.652 41.004 42.059 -0.672 0.000 0.891 368 L HN 0.222 nan 8.230 nan 0.000 0.431 369 D N -0.628 119.631 120.400 -0.235 0.000 2.182 369 D HA -0.123 4.521 4.640 0.006 0.000 0.201 369 D C 1.992 178.219 176.300 -0.121 0.000 0.986 369 D CA 1.386 55.293 54.000 -0.154 0.000 0.847 369 D CB -0.393 40.332 40.800 -0.124 0.000 0.942 369 D HN 0.515 nan 8.370 nan 0.000 0.467 370 G N -1.012 107.710 108.800 -0.131 0.000 2.920 370 G HA2 0.280 4.244 3.960 0.006 0.000 0.208 370 G HA3 0.280 4.244 3.960 0.006 0.000 0.208 370 G C 1.048 175.893 174.900 -0.090 0.000 1.159 370 G CA 0.427 45.466 45.100 -0.101 0.000 0.784 370 G HN 0.461 nan 8.290 nan 0.000 0.535 371 G N -1.219 107.519 108.800 -0.103 0.000 2.145 371 G HA2 -0.024 3.939 3.960 0.006 0.000 0.176 371 G HA3 -0.024 3.939 3.960 0.006 0.000 0.176 371 G C -0.402 174.460 174.900 -0.064 0.000 1.013 371 G CA 0.040 45.095 45.100 -0.075 0.000 0.689 371 G HN 0.887 nan 8.290 nan 0.000 0.506 372 L N 0.410 121.575 121.223 -0.098 0.000 2.438 372 L HA 0.808 5.152 4.340 0.006 0.000 0.270 372 L C -1.065 175.763 176.870 -0.071 0.000 0.972 372 L CA -1.861 52.934 54.840 -0.075 0.000 0.831 372 L CB 1.513 43.496 42.059 -0.126 0.000 1.273 372 L HN 0.271 nan 8.230 nan 0.000 0.405 373 Y N 6.071 126.299 120.300 -0.120 0.000 2.331 373 Y HA 0.683 5.237 4.550 0.007 0.000 0.338 373 Y C -0.730 175.164 175.900 -0.010 0.000 0.976 373 Y CA -0.683 57.353 58.100 -0.107 0.000 1.137 373 Y CB 1.197 39.625 38.460 -0.054 0.000 1.172 373 Y HN 0.522 nan 8.280 nan 0.000 0.478 374 V N 3.728 123.349 119.914 -0.488 0.000 3.126 374 V HA 0.538 4.662 4.120 0.006 0.000 0.314 374 V C -0.644 175.196 176.094 -0.424 0.000 1.138 374 V CA -1.284 60.777 62.300 -0.398 0.000 1.034 374 V CB 1.930 33.717 31.823 -0.060 0.000 1.075 374 V HN 0.866 nan 8.190 nan 0.000 0.442 375 N N 1.997 120.526 118.700 -0.284 0.000 2.514 375 N HA 0.318 5.061 4.740 0.006 0.000 0.277 375 N C -0.818 174.630 175.510 -0.104 0.000 1.126 375 N CA -0.395 52.543 53.050 -0.186 0.000 0.978 375 N CB 1.326 39.724 38.487 -0.148 0.000 1.106 375 N HN 0.934 nan 8.380 nan 0.000 0.461 376 M N 3.473 122.919 119.600 -0.256 0.000 2.205 376 M HA 0.482 4.966 4.480 0.006 0.000 0.344 376 M C -1.385 174.783 176.300 -0.219 0.000 1.085 376 M CA -0.543 54.567 55.300 -0.316 0.000 1.001 376 M CB 1.346 33.490 32.600 -0.760 0.000 1.626 376 M HN 0.576 nan 8.290 nan 0.000 0.442 377 A N 6.191 128.955 122.820 -0.095 0.000 2.332 377 A HA 0.827 5.151 4.320 0.006 0.000 0.300 377 A C -1.014 176.559 177.584 -0.019 0.000 1.153 377 A CA -0.733 51.278 52.037 -0.043 0.000 0.764 377 A CB 1.009 20.002 19.000 -0.013 0.000 1.174 377 A HN 0.985 nan 8.150 nan 0.000 0.467 378 R N 1.867 122.365 120.500 -0.004 0.000 2.855 378 R HA 0.567 4.911 4.340 0.006 0.000 0.266 378 R C -3.041 173.242 176.300 -0.029 0.000 1.034 378 R CA -2.127 53.986 56.100 0.021 0.000 0.944 378 R CB 1.700 32.100 30.300 0.167 0.000 1.219 378 R HN 0.366 nan 8.270 nan 0.000 0.474 379 P HA 0.039 nan 4.420 nan 0.000 0.268 379 P C -1.865 175.437 177.300 0.003 0.000 1.205 379 P CA -0.710 62.344 63.100 -0.076 0.000 0.771 379 P CB 0.340 31.977 31.700 -0.105 0.000 0.858 380 P HA 0.144 nan 4.420 nan 0.000 0.261 380 P C 0.615 177.881 177.300 -0.058 0.000 1.352 380 P CA 0.185 63.255 63.100 -0.050 0.000 0.891 380 P CB 0.044 31.716 31.700 -0.048 0.000 1.383 381 A N 0.439 123.238 122.820 -0.035 0.000 2.014 381 A HA 0.053 4.377 4.320 0.006 0.000 0.218 381 A C 1.341 178.890 177.584 -0.058 0.000 1.163 381 A CA 1.380 53.399 52.037 -0.030 0.000 0.652 381 A CB -0.898 18.114 19.000 0.020 0.000 0.808 381 A HN 0.405 nan 8.150 nan 0.000 0.449 382 T N -3.615 110.885 114.554 -0.090 0.000 2.949 382 T HA 0.618 4.972 4.350 0.006 0.000 0.287 382 T C -3.233 171.370 174.700 -0.162 0.000 1.034 382 T CA -2.453 59.569 62.100 -0.129 0.000 1.018 382 T CB 1.464 70.236 68.868 -0.161 0.000 1.135 382 T HN -0.073 nan 8.240 nan 0.000 0.532 383 P HA 0.371 nan 4.420 nan 0.000 0.271 383 P C -0.339 176.831 177.300 -0.216 0.000 1.218 383 P CA -0.361 62.641 63.100 -0.164 0.000 0.780 383 P CB -0.021 31.594 31.700 -0.142 0.000 0.901 384 A N 2.638 125.360 122.820 -0.164 0.000 2.584 384 A HA 0.348 4.672 4.320 0.006 0.000 0.239 384 A C 1.573 179.044 177.584 -0.188 0.000 1.043 384 A CA 1.006 52.947 52.037 -0.161 0.000 0.756 384 A CB -1.547 17.413 19.000 -0.067 0.000 0.963 384 A HN 0.916 nan 8.150 nan 0.000 0.511 385 G N 1.869 110.503 108.800 -0.276 0.000 2.195 385 G HA2 -0.176 3.788 3.960 0.006 0.000 0.246 385 G HA3 -0.176 3.788 3.960 0.006 0.000 0.246 385 G C 0.348 175.041 174.900 -0.344 0.000 0.984 385 G CA 0.490 45.505 45.100 -0.143 0.000 0.633 385 G HN 1.343 nan 8.290 nan 0.000 0.525 386 T N 1.029 115.178 114.554 -0.675 0.000 2.770 386 T HA 0.651 5.005 4.350 0.006 0.000 0.283 386 T C -1.014 173.218 174.700 -0.779 0.000 0.988 386 T CA -0.142 61.672 62.100 -0.476 0.000 0.957 386 T CB 0.910 69.630 68.868 -0.245 0.000 0.930 386 T HN 0.265 nan 8.240 nan 0.000 0.443 387 F N 3.454 123.413 119.950 0.014 0.000 2.539 387 F HA 0.566 5.097 4.527 0.007 0.000 0.328 387 F C -0.356 175.456 175.800 0.020 0.000 1.148 387 F CA -1.018 56.988 58.000 0.009 0.000 0.940 387 F CB 1.105 40.114 39.000 0.014 0.000 1.194 387 F HN 0.209 nan 8.300 nan 0.000 0.438 388 L N 4.145 125.445 121.223 0.129 0.000 2.354 388 L HA 0.642 4.986 4.340 0.006 0.000 0.269 388 L C -0.895 176.020 176.870 0.075 0.000 1.005 388 L CA -0.966 53.927 54.840 0.090 0.000 0.819 388 L CB 2.526 44.612 42.059 0.046 0.000 1.311 388 L HN 0.483 nan 8.230 nan 0.000 0.423 389 L N 2.980 124.260 121.223 0.095 0.000 2.280 389 L HA 0.537 4.881 4.340 0.006 0.000 0.287 389 L C -0.334 176.582 176.870 0.077 0.000 1.023 389 L CA -0.462 54.439 54.840 0.102 0.000 0.819 389 L CB 1.333 43.498 42.059 0.175 0.000 1.212 389 L HN 0.537 nan 8.230 nan 0.000 0.420 390 R N 2.406 122.932 120.500 0.043 0.000 2.295 390 R HA 0.497 4.840 4.340 0.006 0.000 0.324 390 R C -1.198 175.110 176.300 0.013 0.000 0.968 390 R CA -0.543 55.578 56.100 0.035 0.000 0.837 390 R CB 1.636 31.959 30.300 0.039 0.000 1.133 390 R HN 0.558 nan 8.270 nan 0.000 0.450 391 C N 2.362 121.679 119.300 0.028 0.000 2.281 391 C HA 0.418 4.882 4.460 0.006 0.000 0.325 391 C C 0.268 175.292 174.990 0.058 0.000 1.282 391 C CA -0.838 58.191 59.018 0.019 0.000 1.640 391 C CB 0.627 28.362 27.740 -0.009 0.000 2.288 391 C HN 0.808 nan 8.230 nan 0.000 0.507 392 S N 4.282 120.013 115.700 0.052 0.000 2.474 392 S HA 0.625 5.098 4.470 0.006 0.000 0.321 392 S C -0.441 174.255 174.600 0.160 0.000 1.080 392 S CA -0.580 57.707 58.200 0.144 0.000 1.106 392 S CB 0.531 63.766 63.200 0.058 0.000 0.984 392 S HN 0.527 nan 8.310 nan 0.000 0.464 393 I N 1.970 122.661 120.570 0.201 0.000 2.662 393 I HA 0.297 4.470 4.170 0.006 0.000 0.291 393 I C 0.557 176.802 176.117 0.213 0.000 1.046 393 I CA -0.690 60.730 61.300 0.199 0.000 1.361 393 I CB 1.138 39.176 38.000 0.063 0.000 1.429 393 I HN 0.809 nan 8.210 nan 0.000 0.558 394 C N 3.838 123.301 119.300 0.271 0.000 2.507 394 C HA 0.656 5.120 4.460 0.006 0.000 0.319 394 C C 1.574 176.559 174.990 -0.007 0.000 1.208 394 C CA -0.338 58.682 59.018 0.004 0.000 1.619 394 C CB 0.978 28.529 27.740 -0.316 0.000 2.230 394 C HN 0.970 nan 8.230 nan 0.000 0.492 395 A N 2.527 125.318 122.820 -0.049 0.000 2.076 395 A HA -0.079 4.244 4.320 0.006 0.000 0.220 395 A C 1.702 179.278 177.584 -0.013 0.000 1.160 395 A CA 1.700 53.716 52.037 -0.034 0.000 0.653 395 A CB -0.220 18.764 19.000 -0.027 0.000 0.801 395 A HN 0.910 nan 8.150 nan 0.000 0.455 396 E N -0.366 119.799 120.200 -0.057 0.000 2.474 396 E HA 0.071 4.425 4.350 0.006 0.000 0.195 396 E C -0.450 176.113 176.600 -0.062 0.000 1.039 396 E CA -0.129 56.238 56.400 -0.055 0.000 0.881 396 E CB -0.310 29.353 29.700 -0.063 0.000 0.970 396 E HN 0.794 nan 8.360 nan 0.000 0.486 397 H N 1.050 120.123 119.070 0.006 0.000 2.897 397 H HA 0.039 4.598 4.556 0.006 0.000 0.347 397 H C 0.866 176.198 175.328 0.007 0.000 1.068 397 H CA 0.647 56.699 56.048 0.006 0.000 1.426 397 H CB 0.643 30.408 29.762 0.005 0.000 1.410 397 H HN -0.050 nan 8.280 nan 0.000 0.597 398 T N 0.670 115.312 114.554 0.147 0.000 2.918 398 T HA 0.148 4.502 4.350 0.006 0.000 0.283 398 T C -1.788 172.954 174.700 0.069 0.000 1.001 398 T CA -2.137 60.012 62.100 0.082 0.000 1.041 398 T CB 1.542 70.444 68.868 0.055 0.000 1.028 398 T HN 0.300 nan 8.240 nan 0.000 0.511 399 P HA -0.053 nan 4.420 nan 0.000 0.216 399 P C 1.655 178.972 177.300 0.029 0.000 1.150 399 P CA 1.498 64.620 63.100 0.036 0.000 0.837 399 P CB -0.282 31.438 31.700 0.032 0.000 0.786 400 A N -0.399 122.439 122.820 0.030 0.000 1.902 400 A HA -0.271 4.053 4.320 0.006 0.000 0.217 400 A C 2.264 179.863 177.584 0.024 0.000 1.181 400 A CA 1.638 53.690 52.037 0.025 0.000 0.623 400 A CB -1.325 17.689 19.000 0.023 0.000 0.818 400 A HN 0.193 nan 8.150 nan 0.000 0.443 401 Q N -0.738 119.083 119.800 0.035 0.000 2.084 401 Q HA -0.127 4.216 4.340 0.006 0.000 0.202 401 Q C 1.980 177.974 176.000 -0.009 0.000 0.978 401 Q CA 1.276 57.099 55.803 0.033 0.000 0.844 401 Q CB -0.239 28.555 28.738 0.093 0.000 0.898 401 Q HN 0.612 nan 8.270 nan 0.000 0.426 402 I N 0.838 121.394 120.570 -0.022 0.000 2.315 402 I HA -0.248 3.926 4.170 0.006 0.000 0.248 402 I C 2.145 178.253 176.117 -0.015 0.000 1.117 402 I CA 1.483 62.752 61.300 -0.052 0.000 1.404 402 I CB -1.035 36.939 38.000 -0.044 0.000 1.071 402 I HN 0.318 nan 8.210 nan 0.000 0.419 403 Q N 0.101 119.904 119.800 0.005 0.000 2.084 403 Q HA -0.172 4.172 4.340 0.006 0.000 0.202 403 Q C 2.210 178.226 176.000 0.026 0.000 0.978 403 Q CA 2.202 58.016 55.803 0.018 0.000 0.844 403 Q CB -0.261 28.489 28.738 0.020 0.000 0.898 403 Q HN 0.451 nan 8.270 nan 0.000 0.426 404 T N 0.472 115.039 114.554 0.021 0.000 2.746 404 T HA -0.132 4.222 4.350 0.006 0.000 0.267 404 T C 1.999 176.721 174.700 0.036 0.000 1.039 404 T CA 1.300 63.414 62.100 0.024 0.000 1.142 404 T CB -0.264 68.614 68.868 0.016 0.000 0.866 404 T HN 0.051 nan 8.240 nan 0.000 0.444 405 V N 1.478 121.412 119.914 0.034 0.000 2.287 405 V HA -0.151 3.973 4.120 0.006 0.000 0.248 405 V C 2.491 178.689 176.094 0.174 0.000 1.053 405 V CA 1.546 63.896 62.300 0.084 0.000 1.027 405 V CB -0.678 31.167 31.823 0.036 0.000 0.646 405 V HN 0.437 nan 8.190 nan 0.000 0.447 406 L N 0.229 121.512 121.223 0.099 0.000 2.046 406 L HA -0.115 4.228 4.340 0.006 0.000 0.208 406 L C 2.641 179.605 176.870 0.157 0.000 1.077 406 L CA 1.826 56.732 54.840 0.109 0.000 0.747 406 L CB -1.137 40.952 42.059 0.049 0.000 0.896 406 L HN 0.475 nan 8.230 nan 0.000 0.432 407 G N -0.563 108.300 108.800 0.105 0.000 2.422 407 G HA2 -0.253 3.711 3.960 0.006 0.000 0.218 407 G HA3 -0.253 3.711 3.960 0.006 0.000 0.218 407 G C 1.631 176.587 174.900 0.093 0.000 1.146 407 G CA 0.646 45.800 45.100 0.090 0.000 0.769 407 G HN 0.204 nan 8.290 nan 0.000 0.547 408 M N -0.651 118.996 119.600 0.078 0.000 2.132 408 M HA 0.100 4.584 4.480 0.006 0.000 0.263 408 M C 2.306 178.609 176.300 0.005 0.000 1.065 408 M CA 1.072 56.380 55.300 0.013 0.000 1.122 408 M CB -0.319 32.255 32.600 -0.043 0.000 1.365 408 M HN 0.212 nan 8.290 nan 0.000 0.411 409 F N 0.453 120.402 119.950 -0.002 0.000 2.102 409 F HA -0.260 4.271 4.527 0.007 0.000 0.298 409 F C 2.889 178.830 175.800 0.235 0.000 1.105 409 F CA 1.648 59.660 58.000 0.019 0.000 1.239 409 F CB -0.474 38.434 39.000 -0.154 0.000 0.991 409 F HN 0.198 nan 8.300 nan 0.000 0.474 410 Q N 0.612 120.649 119.800 0.394 0.000 2.061 410 Q HA -0.214 4.129 4.340 0.006 0.000 0.204 410 Q C 2.389 178.493 176.000 0.173 0.000 0.984 410 Q CA 1.850 57.826 55.803 0.288 0.000 0.846 410 Q CB -0.559 28.286 28.738 0.178 0.000 0.902 410 Q HN 0.406 nan 8.270 nan 0.000 0.421 411 A N 0.595 123.483 122.820 0.113 0.000 1.877 411 A HA -0.094 4.230 4.320 0.006 0.000 0.216 411 A C 2.303 179.916 177.584 0.048 0.000 1.186 411 A CA 2.182 54.253 52.037 0.056 0.000 0.620 411 A CB -0.877 18.138 19.000 0.025 0.000 0.822 411 A HN 0.486 nan 8.150 nan 0.000 0.443 412 A N -0.607 122.236 122.820 0.038 0.000 1.898 412 A HA 0.172 4.495 4.320 0.006 0.000 0.216 412 A C 2.412 180.047 177.584 0.085 0.000 1.181 412 A CA 1.840 53.884 52.037 0.012 0.000 0.620 412 A CB -1.359 17.588 19.000 -0.087 0.000 0.819 412 A HN 0.725 nan 8.150 nan 0.000 0.442 413 G N -0.663 108.263 108.800 0.210 0.000 2.418 413 G HA2 -0.215 3.749 3.960 0.006 0.000 0.217 413 G HA3 -0.215 3.749 3.960 0.006 0.000 0.217 413 G C 1.786 176.733 174.900 0.077 0.000 1.158 413 G CA 0.817 46.067 45.100 0.251 0.000 0.771 413 G HN 0.505 nan 8.290 nan 0.000 0.545 414 R N 0.378 120.909 120.500 0.052 0.000 2.066 414 R HA 0.016 4.360 4.340 0.006 0.000 0.232 414 R C 3.060 179.368 176.300 0.013 0.000 1.131 414 R CA 1.156 57.263 56.100 0.011 0.000 0.955 414 R CB -0.469 29.837 30.300 0.011 0.000 0.851 414 R HN 0.349 nan 8.270 nan 0.000 0.432 415 A N 0.545 123.377 122.820 0.020 0.000 1.933 415 A HA -0.111 4.213 4.320 0.006 0.000 0.218 415 A C 2.251 179.841 177.584 0.011 0.000 1.175 415 A CA 1.443 53.486 52.037 0.010 0.000 0.628 415 A CB -0.310 18.692 19.000 0.005 0.000 0.814 415 A HN 0.141 nan 8.150 nan 0.000 0.444 416 V N -1.540 118.387 119.914 0.022 0.000 3.052 416 V HA 0.276 4.400 4.120 0.006 0.000 0.254 416 V C 1.808 177.913 176.094 0.019 0.000 1.100 416 V CA 1.205 63.519 62.300 0.023 0.000 1.112 416 V CB -0.431 31.416 31.823 0.040 0.000 0.738 416 V HN 1.151 nan 8.190 nan 0.000 0.469 417 G N -0.356 108.454 108.800 0.016 0.000 2.138 417 G HA2 -0.226 3.738 3.960 0.006 0.000 0.193 417 G HA3 -0.226 3.738 3.960 0.006 0.000 0.193 417 G C 0.590 175.488 174.900 -0.003 0.000 0.998 417 G CA 0.301 45.401 45.100 0.000 0.000 0.668 417 G HN 0.249 nan 8.290 nan 0.000 0.516 418 V N 0.578 120.501 119.914 0.015 0.000 2.453 418 V HA 0.016 4.140 4.120 0.006 0.000 0.247 418 V C 2.401 178.428 176.094 -0.111 0.000 1.048 418 V CA 2.368 64.678 62.300 0.017 0.000 1.049 418 V CB -0.322 31.599 31.823 0.164 0.000 0.672 418 V HN 0.864 nan 8.190 nan 0.000 0.457 419 I N -3.801 116.658 120.570 -0.184 0.000 4.526 419 I HA 0.728 4.901 4.170 0.006 0.000 0.330 419 I C 0.721 176.754 176.117 -0.139 0.000 1.323 419 I CA 0.412 61.556 61.300 -0.260 0.000 1.218 419 I CB 0.987 38.682 38.000 -0.508 0.000 1.233 419 I HN 0.173 nan 8.210 nan 0.000 0.430 420 G N 0.000 108.748 108.800 -0.087 0.000 5.446 420 G HA2 0.000 3.964 3.960 0.006 0.000 0.244 420 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 420 G CA 0.000 nan 45.100 nan 0.000 0.502 420 G HN 0.000 nan 8.290 nan 0.000 0.925