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 3oqn_1_C DATA FIRST_RESID 2 DATA SEQUENCE MNITIYDVAR EANVSMATVS RVVNGNPNVK PTTRKKVLEA IERLGYRPNA DATA SEQUENCE VARGLASKKT TTVGVIIPDI SSIFYSELAR GIEDIATMYK YNIILSNSDQ DATA SEQUENCE NMEKELHLLN TMLGKQVDGI VFMGGNITDE HVAEFKRSPV PIVLAASVEE DATA SEQUENCE QEETPSVAID YEQAIYDAVK LLVDKGHTDI AFVSGPMAEP INRSKKLQGY DATA SEQUENCE KRALEEANLP FNEQFVAEGD YTYDSGLEAL QHLMSLDKKP TAILSATDEM DATA SEQUENCE ALGIIHAAQD QGLSIPEDLD IIGFDNTRLS LMVRPQLSTV VQPTYDIGAV DATA SEQUENCE AMRLLTKLMN KEPVEEHIVE LPHRIELRKS TK 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 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.303 176.300 0.006 0.000 1.140 2 M CA 0.000 55.305 55.300 0.008 0.000 0.988 2 M CB 0.000 32.609 32.600 0.015 0.000 1.302 3 N N 1.654 120.350 118.700 -0.007 0.000 2.329 3 N HA 0.272 5.033 4.740 0.035 0.000 0.237 3 N C 0.240 175.752 175.510 0.003 0.000 1.258 3 N CA 0.342 53.380 53.050 -0.020 0.000 0.866 3 N CB 0.543 38.999 38.487 -0.052 0.000 1.102 3 N HN 0.601 nan 8.380 nan 0.000 0.440 4 I N -1.828 118.750 120.570 0.014 0.000 2.325 4 I HA 0.345 4.536 4.170 0.035 0.000 0.291 4 I C 0.771 176.958 176.117 0.117 0.000 1.019 4 I CA -0.815 60.530 61.300 0.074 0.000 1.302 4 I CB 0.831 38.897 38.000 0.110 0.000 1.401 4 I HN 0.452 nan 8.210 nan 0.000 0.485 5 T N 3.153 117.763 114.554 0.093 0.000 2.867 5 T HA 0.404 4.774 4.350 0.035 0.000 0.286 5 T C 1.370 176.129 174.700 0.099 0.000 1.022 5 T CA -0.465 61.670 62.100 0.057 0.000 0.933 5 T CB 1.198 69.933 68.868 -0.222 0.000 1.280 5 T HN 0.720 nan 8.240 nan 0.000 0.566 6 I N -1.596 118.938 120.570 -0.060 0.000 2.756 6 I HA -0.032 4.158 4.170 0.035 0.000 0.262 6 I C 1.779 177.869 176.117 -0.046 0.000 1.225 6 I CA 0.951 62.157 61.300 -0.156 0.000 1.472 6 I CB -0.796 37.102 38.000 -0.171 0.000 1.094 6 I HN 0.448 nan 8.210 nan 0.000 0.454 7 Y N 2.468 122.780 120.300 0.020 0.000 2.114 7 Y HA -0.182 4.389 4.550 0.035 0.000 0.284 7 Y C 2.248 178.150 175.900 0.002 0.000 1.143 7 Y CA 1.196 59.301 58.100 0.007 0.000 1.135 7 Y CB -1.384 37.087 38.460 0.018 0.000 0.980 7 Y HN 0.261 nan 8.280 nan 0.000 0.499 8 D N -0.193 120.316 120.400 0.182 0.000 2.092 8 D HA -0.175 4.486 4.640 0.035 0.000 0.193 8 D C 2.344 178.678 176.300 0.055 0.000 0.994 8 D CA 1.751 55.815 54.000 0.108 0.000 0.828 8 D CB -0.661 40.200 40.800 0.101 0.000 0.963 8 D HN 0.090 nan 8.370 nan 0.000 0.450 9 V N 0.982 120.904 119.914 0.013 0.000 2.332 9 V HA -0.274 3.867 4.120 0.035 0.000 0.248 9 V C 2.409 178.482 176.094 -0.035 0.000 1.055 9 V CA 1.873 64.140 62.300 -0.054 0.000 1.038 9 V CB -0.884 30.814 31.823 -0.210 0.000 0.651 9 V HN 0.281 nan 8.190 nan 0.000 0.450 10 A N -0.798 122.018 122.820 -0.007 0.000 1.978 10 A HA -0.222 4.119 4.320 0.035 0.000 0.220 10 A C 2.432 180.027 177.584 0.019 0.000 1.170 10 A CA 1.685 53.730 52.037 0.014 0.000 0.636 10 A CB -0.460 18.581 19.000 0.068 0.000 0.810 10 A HN 0.416 nan 8.150 nan 0.000 0.448 11 R N -0.627 119.892 120.500 0.031 0.000 2.066 11 R HA -0.002 4.359 4.340 0.035 0.000 0.224 11 R C 0.905 177.212 176.300 0.011 0.000 1.122 11 R CA 0.753 56.866 56.100 0.022 0.000 0.974 11 R CB -0.200 30.119 30.300 0.031 0.000 0.871 11 R HN 0.397 nan 8.270 nan 0.000 0.435 12 E N 0.132 120.339 120.200 0.011 0.000 2.381 12 E HA -0.031 4.340 4.350 0.035 0.000 0.198 12 E C -0.228 176.370 176.600 -0.005 0.000 1.204 12 E CA 0.152 56.555 56.400 0.005 0.000 0.998 12 E CB 0.368 30.073 29.700 0.008 0.000 1.080 12 E HN 0.302 nan 8.360 nan 0.000 0.481 13 A N 0.743 123.559 122.820 -0.007 0.000 2.449 13 A HA 0.062 4.402 4.320 0.035 0.000 0.238 13 A C 0.142 177.720 177.584 -0.009 0.000 1.009 13 A CA -0.485 51.545 52.037 -0.012 0.000 1.136 13 A CB 0.001 18.987 19.000 -0.023 0.000 1.152 13 A HN 0.188 nan 8.150 nan 0.000 0.469 14 N N 0.024 118.721 118.700 -0.005 0.000 2.707 14 N HA -0.177 4.583 4.740 0.035 0.000 0.253 14 N C 0.109 175.616 175.510 -0.006 0.000 0.998 14 N CA 1.560 54.608 53.050 -0.004 0.000 0.751 14 N CB -1.576 36.908 38.487 -0.004 0.000 0.920 14 N HN 1.403 nan 8.380 nan 0.000 0.539 15 V N -3.975 115.936 119.914 -0.005 0.000 3.167 15 V HA 0.775 4.916 4.120 0.035 0.000 0.310 15 V C 0.444 176.538 176.094 0.000 0.000 1.207 15 V CA -0.736 61.560 62.300 -0.006 0.000 1.059 15 V CB 2.035 33.850 31.823 -0.013 0.000 1.079 15 V HN 0.240 nan 8.190 nan 0.000 0.446 16 S N 1.494 117.196 115.700 0.002 0.000 2.562 16 S HA 0.366 4.856 4.470 0.035 0.000 0.275 16 S C 1.080 175.694 174.600 0.024 0.000 1.281 16 S CA 0.025 58.233 58.200 0.013 0.000 1.045 16 S CB 1.079 64.285 63.200 0.010 0.000 0.962 16 S HN 1.256 nan 8.310 nan 0.000 0.503 17 M N 2.607 122.243 119.600 0.060 0.000 2.195 17 M HA 0.011 4.512 4.480 0.035 0.000 0.260 17 M C 1.954 178.283 176.300 0.048 0.000 1.066 17 M CA 1.981 57.334 55.300 0.088 0.000 1.089 17 M CB -0.986 31.765 32.600 0.252 0.000 1.377 17 M HN 0.707 nan 8.290 nan 0.000 0.411 18 A N 0.927 123.773 122.820 0.044 0.000 2.019 18 A HA -0.122 4.219 4.320 0.035 0.000 0.219 18 A C 2.403 179.991 177.584 0.006 0.000 1.164 18 A CA 2.076 54.129 52.037 0.027 0.000 0.644 18 A CB -1.294 17.721 19.000 0.025 0.000 0.805 18 A HN 0.755 nan 8.150 nan 0.000 0.449 19 T N -3.798 110.755 114.554 -0.002 0.000 3.035 19 T HA 0.053 4.424 4.350 0.035 0.000 0.259 19 T C 1.616 176.297 174.700 -0.031 0.000 1.078 19 T CA 0.921 63.013 62.100 -0.013 0.000 1.132 19 T CB -0.342 68.518 68.868 -0.013 0.000 0.900 19 T HN 0.027 nan 8.240 nan 0.000 0.480 20 V N 2.110 121.998 119.914 -0.042 0.000 2.392 20 V HA -0.182 3.958 4.120 0.035 0.000 0.249 20 V C 3.059 179.098 176.094 -0.091 0.000 1.059 20 V CA 2.015 64.263 62.300 -0.088 0.000 1.051 20 V CB -0.974 30.778 31.823 -0.118 0.000 0.658 20 V HN 0.660 nan 8.190 nan 0.000 0.455 21 S N 0.055 115.721 115.700 -0.057 0.000 2.351 21 S HA -0.265 4.226 4.470 0.035 0.000 0.220 21 S C 2.196 176.778 174.600 -0.029 0.000 1.035 21 S CA 1.790 59.968 58.200 -0.037 0.000 1.031 21 S CB -0.307 62.885 63.200 -0.013 0.000 0.928 21 S HN 0.568 nan 8.310 nan 0.000 0.433 22 R N 0.221 120.708 120.500 -0.022 0.000 2.113 22 R HA -0.115 4.245 4.340 0.035 0.000 0.244 22 R C 2.301 178.588 176.300 -0.022 0.000 1.142 22 R CA 1.827 57.916 56.100 -0.017 0.000 0.953 22 R CB -1.168 29.123 30.300 -0.014 0.000 0.860 22 R HN 0.413 nan 8.270 nan 0.000 0.438 23 V N 0.806 120.700 119.914 -0.033 0.000 2.223 23 V HA -0.237 3.904 4.120 0.035 0.000 0.244 23 V C 2.575 178.650 176.094 -0.031 0.000 1.045 23 V CA 1.875 64.154 62.300 -0.035 0.000 1.000 23 V CB -0.654 31.139 31.823 -0.050 0.000 0.635 23 V HN 0.093 nan 8.190 nan 0.000 0.445 24 V N 1.215 121.103 119.914 -0.043 0.000 2.236 24 V HA -0.351 3.790 4.120 0.035 0.000 0.255 24 V C 2.003 178.097 176.094 0.000 0.000 1.068 24 V CA 2.577 64.867 62.300 -0.018 0.000 1.044 24 V CB -0.946 30.869 31.823 -0.012 0.000 0.653 24 V HN 0.663 nan 8.190 nan 0.000 0.448 25 N N 0.368 119.066 118.700 -0.004 0.000 2.521 25 N HA 0.083 4.844 4.740 0.035 0.000 0.188 25 N C 1.273 176.779 175.510 -0.006 0.000 1.146 25 N CA 0.988 54.036 53.050 -0.003 0.000 0.893 25 N CB 0.310 38.795 38.487 -0.003 0.000 0.975 25 N HN 0.703 nan 8.380 nan 0.000 0.451 26 G N 1.829 110.624 108.800 -0.009 0.000 2.353 26 G HA2 -0.276 3.705 3.960 0.035 0.000 0.294 26 G HA3 -0.276 3.705 3.960 0.035 0.000 0.294 26 G C -0.245 174.650 174.900 -0.008 0.000 1.077 26 G CA -0.291 44.803 45.100 -0.009 0.000 1.098 26 G HN 0.404 nan 8.290 nan 0.000 0.511 27 N N 0.433 119.127 118.700 -0.009 0.000 2.488 27 N HA 0.322 5.082 4.740 0.035 0.000 0.274 27 N C -0.379 175.127 175.510 -0.007 0.000 1.111 27 N CA -1.607 51.438 53.050 -0.007 0.000 0.974 27 N CB 1.363 39.846 38.487 -0.007 0.000 1.089 27 N HN 0.055 nan 8.380 nan 0.000 0.465 28 P HA -0.065 nan 4.420 nan 0.000 0.214 28 P C -0.340 176.957 177.300 -0.005 0.000 1.163 28 P CA 1.327 64.424 63.100 -0.005 0.000 0.883 28 P CB 0.055 31.753 31.700 -0.003 0.000 0.788 29 N N -0.153 118.545 118.700 -0.004 0.000 2.991 29 N HA 0.123 4.884 4.740 0.035 0.000 0.324 29 N C -0.998 174.508 175.510 -0.006 0.000 1.208 29 N CA 0.478 53.525 53.050 -0.004 0.000 1.190 29 N CB -0.779 37.706 38.487 -0.003 0.000 1.443 29 N HN -0.026 nan 8.380 nan 0.000 0.542 30 V N 0.431 120.341 119.914 -0.007 0.000 2.567 30 V HA 0.158 4.299 4.120 0.035 0.000 0.298 30 V C 0.189 176.278 176.094 -0.008 0.000 1.047 30 V CA -1.140 61.155 62.300 -0.009 0.000 0.880 30 V CB 1.999 33.815 31.823 -0.012 0.000 1.009 30 V HN 0.257 nan 8.190 nan 0.000 0.429 31 K N 5.543 125.938 120.400 -0.008 0.000 2.484 31 K HA 0.102 4.442 4.320 0.035 0.000 0.280 31 K C -1.541 175.054 176.600 -0.008 0.000 1.013 31 K CA -1.080 55.203 56.287 -0.007 0.000 1.029 31 K CB 1.177 33.674 32.500 -0.006 0.000 0.902 31 K HN 0.314 nan 8.250 nan 0.000 0.481 32 P HA -0.219 nan 4.420 nan 0.000 0.218 32 P C 0.701 177.996 177.300 -0.008 0.000 1.152 32 P CA 1.514 64.610 63.100 -0.007 0.000 0.857 32 P CB 0.218 31.915 31.700 -0.006 0.000 0.787 33 T N -1.203 113.347 114.554 -0.007 0.000 2.708 33 T HA -0.132 4.239 4.350 0.035 0.000 0.266 33 T C 1.686 176.381 174.700 -0.009 0.000 1.037 33 T CA 2.215 64.310 62.100 -0.007 0.000 1.146 33 T CB -1.265 67.600 68.868 -0.006 0.000 0.865 33 T HN 0.271 nan 8.240 nan 0.000 0.435 34 T N 1.967 116.515 114.554 -0.010 0.000 2.674 34 T HA -0.096 4.275 4.350 0.035 0.000 0.265 34 T C 1.936 176.626 174.700 -0.017 0.000 1.039 34 T CA 1.091 63.183 62.100 -0.013 0.000 1.150 34 T CB -0.244 68.616 68.868 -0.013 0.000 0.864 34 T HN 0.297 nan 8.240 nan 0.000 0.427 35 R N 1.365 121.855 120.500 -0.016 0.000 2.127 35 R HA -0.178 4.183 4.340 0.035 0.000 0.228 35 R C 2.550 178.839 176.300 -0.019 0.000 1.125 35 R CA 1.843 57.932 56.100 -0.019 0.000 0.904 35 R CB -0.345 29.945 30.300 -0.015 0.000 0.831 35 R HN 0.142 nan 8.270 nan 0.000 0.431 36 K N 1.180 121.572 120.400 -0.014 0.000 2.189 36 K HA -0.248 4.092 4.320 0.035 0.000 0.207 36 K C 1.909 178.501 176.600 -0.013 0.000 1.046 36 K CA 1.961 58.241 56.287 -0.012 0.000 0.928 36 K CB -0.211 32.283 32.500 -0.008 0.000 0.720 36 K HN 0.257 nan 8.250 nan 0.000 0.458 37 K N 0.260 120.652 120.400 -0.014 0.000 2.062 37 K HA -0.072 4.269 4.320 0.035 0.000 0.205 37 K C 1.954 178.542 176.600 -0.020 0.000 1.051 37 K CA 1.067 57.346 56.287 -0.014 0.000 0.941 37 K CB -0.005 32.487 32.500 -0.013 0.000 0.719 37 K HN 0.029 nan 8.250 nan 0.000 0.440 38 V N 1.234 121.131 119.914 -0.028 0.000 2.951 38 V HA -0.062 4.079 4.120 0.035 0.000 0.255 38 V C 1.928 177.994 176.094 -0.047 0.000 1.088 38 V CA 0.756 63.030 62.300 -0.043 0.000 1.109 38 V CB -0.070 31.719 31.823 -0.055 0.000 0.724 38 V HN 0.310 nan 8.190 nan 0.000 0.471 39 L N 0.460 121.663 121.223 -0.033 0.000 2.056 39 L HA -0.139 4.222 4.340 0.035 0.000 0.207 39 L C 2.616 179.478 176.870 -0.013 0.000 1.078 39 L CA 2.129 56.955 54.840 -0.024 0.000 0.749 39 L CB -0.383 41.666 42.059 -0.015 0.000 0.901 39 L HN 0.552 nan 8.230 nan 0.000 0.433 40 E N -0.136 120.058 120.200 -0.011 0.000 2.358 40 E HA -0.102 4.268 4.350 0.035 0.000 0.195 40 E C 1.945 178.544 176.600 -0.003 0.000 1.010 40 E CA 0.825 57.223 56.400 -0.003 0.000 0.856 40 E CB -0.035 29.663 29.700 -0.003 0.000 0.795 40 E HN 0.416 nan 8.360 nan 0.000 0.504 41 A N 1.828 124.641 122.820 -0.013 0.000 1.903 41 A HA 0.042 4.383 4.320 0.035 0.000 0.213 41 A C 2.206 179.784 177.584 -0.009 0.000 1.185 41 A CA 0.559 52.588 52.037 -0.013 0.000 0.628 41 A CB -0.457 18.526 19.000 -0.028 0.000 0.830 41 A HN 0.212 nan 8.150 nan 0.000 0.446 42 I N -0.446 120.108 120.570 -0.026 0.000 2.264 42 I HA -0.261 3.930 4.170 0.035 0.000 0.248 42 I C 2.498 178.656 176.117 0.069 0.000 1.111 42 I CA 1.914 63.212 61.300 -0.003 0.000 1.382 42 I CB -0.177 37.805 38.000 -0.030 0.000 1.060 42 I HN 0.501 nan 8.210 nan 0.000 0.418 43 E N 1.001 121.224 120.200 0.040 0.000 2.122 43 E HA -0.182 4.189 4.350 0.035 0.000 0.190 43 E C 2.300 178.921 176.600 0.035 0.000 0.977 43 E CA 0.450 56.875 56.400 0.041 0.000 0.820 43 E CB 0.017 29.732 29.700 0.025 0.000 0.770 43 E HN 0.185 nan 8.360 nan 0.000 0.462 44 R N -0.220 120.296 120.500 0.026 0.000 2.293 44 R HA -0.096 4.265 4.340 0.035 0.000 0.219 44 R C 0.760 177.079 176.300 0.031 0.000 1.091 44 R CA 0.825 56.938 56.100 0.022 0.000 1.004 44 R CB 0.101 30.409 30.300 0.014 0.000 0.865 44 R HN 0.196 nan 8.270 nan 0.000 0.469 45 L N -1.084 120.168 121.223 0.047 0.000 2.858 45 L HA 0.346 4.707 4.340 0.035 0.000 0.251 45 L C 0.661 177.573 176.870 0.071 0.000 1.149 45 L CA 0.573 55.449 54.840 0.060 0.000 0.955 45 L CB 1.109 43.214 42.059 0.077 0.000 1.289 45 L HN 0.210 nan 8.230 nan 0.000 0.542 46 G N 0.398 109.240 108.800 0.070 0.000 2.359 46 G HA2 -0.368 3.612 3.960 0.035 0.000 0.298 46 G HA3 -0.368 3.612 3.960 0.035 0.000 0.298 46 G C -0.206 174.739 174.900 0.075 0.000 1.030 46 G CA 0.189 45.323 45.100 0.057 0.000 1.149 46 G HN 0.296 nan 8.290 nan 0.000 0.512 47 Y N 1.163 121.456 120.300 -0.012 0.000 2.304 47 Y HA 0.677 5.248 4.550 0.035 0.000 0.328 47 Y C 0.505 176.392 175.900 -0.021 0.000 1.123 47 Y CA -1.330 56.759 58.100 -0.018 0.000 1.218 47 Y CB 0.954 39.402 38.460 -0.020 0.000 1.207 47 Y HN 0.379 nan 8.280 nan 0.000 0.495 48 R N 7.967 128.000 120.500 -0.778 0.000 2.502 48 R HA 0.393 4.754 4.340 0.035 0.000 0.300 48 R C -2.856 172.888 176.300 -0.927 0.000 0.984 48 R CA -2.198 53.552 56.100 -0.583 0.000 0.882 48 R CB 1.570 31.701 30.300 -0.282 0.000 1.180 48 R HN 0.576 nan 8.270 nan 0.000 0.444 49 P HA -0.035 nan 4.420 nan 0.000 0.268 49 P C -0.962 176.211 177.300 -0.212 0.000 1.205 49 P CA -0.174 62.741 63.100 -0.309 0.000 0.771 49 P CB 0.637 32.361 31.700 0.040 0.000 0.858 50 N N 1.938 120.549 118.700 -0.149 0.000 2.482 50 N HA 0.156 4.917 4.740 0.035 0.000 0.242 50 N C 1.311 176.786 175.510 -0.059 0.000 1.100 50 N CA -0.093 52.895 53.050 -0.105 0.000 0.946 50 N CB 0.387 38.819 38.487 -0.090 0.000 1.227 50 N HN 0.362 nan 8.380 nan 0.000 0.508 51 A N 3.591 126.379 122.820 -0.054 0.000 1.903 51 A HA -0.189 4.152 4.320 0.035 0.000 0.219 51 A C 2.054 179.623 177.584 -0.024 0.000 1.191 51 A CA 2.089 54.105 52.037 -0.034 0.000 0.638 51 A CB -0.720 18.261 19.000 -0.033 0.000 0.823 51 A HN 0.493 nan 8.150 nan 0.000 0.451 52 V N -0.141 119.758 119.914 -0.026 0.000 2.282 52 V HA -0.307 3.833 4.120 0.035 0.000 0.249 52 V C 3.032 179.118 176.094 -0.014 0.000 1.057 52 V CA 2.199 64.489 62.300 -0.017 0.000 1.032 52 V CB -1.633 30.180 31.823 -0.017 0.000 0.645 52 V HN 0.673 nan 8.190 nan 0.000 0.447 53 A N 0.358 123.166 122.820 -0.020 0.000 1.859 53 A HA -0.319 4.022 4.320 0.035 0.000 0.217 53 A C 2.450 180.028 177.584 -0.010 0.000 1.198 53 A CA 2.514 54.541 52.037 -0.016 0.000 0.629 53 A CB -0.712 18.270 19.000 -0.030 0.000 0.830 53 A HN 0.511 nan 8.150 nan 0.000 0.446 54 R N -0.588 119.905 120.500 -0.011 0.000 2.080 54 R HA -0.149 4.211 4.340 0.035 0.000 0.236 54 R C 2.276 178.575 176.300 -0.002 0.000 1.137 54 R CA 1.971 58.068 56.100 -0.004 0.000 0.943 54 R CB -0.955 29.342 30.300 -0.005 0.000 0.846 54 R HN 0.457 nan 8.270 nan 0.000 0.431 55 G N 1.481 110.279 108.800 -0.003 0.000 2.462 55 G HA2 -0.253 3.727 3.960 0.035 0.000 0.220 55 G HA3 -0.253 3.727 3.960 0.035 0.000 0.220 55 G C 1.511 176.413 174.900 0.004 0.000 1.121 55 G CA 0.562 45.662 45.100 0.001 0.000 0.758 55 G HN 0.321 nan 8.290 nan 0.000 0.559 56 L N 0.134 121.359 121.223 0.003 0.000 2.027 56 L HA 0.015 4.375 4.340 0.035 0.000 0.206 56 L C 3.221 180.096 176.870 0.008 0.000 1.074 56 L CA 1.495 56.338 54.840 0.005 0.000 0.745 56 L CB -0.349 41.714 42.059 0.006 0.000 0.898 56 L HN 0.331 nan 8.230 nan 0.000 0.433 57 A N -0.287 122.538 122.820 0.008 0.000 1.840 57 A HA -0.190 4.151 4.320 0.035 0.000 0.214 57 A C 2.342 179.932 177.584 0.009 0.000 1.198 57 A CA 1.779 53.822 52.037 0.010 0.000 0.608 57 A CB -0.833 18.173 19.000 0.011 0.000 0.839 57 A HN 0.582 nan 8.150 nan 0.000 0.443 58 S N -1.086 114.619 115.700 0.007 0.000 2.515 58 S HA -0.016 4.475 4.470 0.035 0.000 0.231 58 S C 0.856 175.461 174.600 0.010 0.000 0.987 58 S CA 0.975 59.179 58.200 0.007 0.000 0.936 58 S CB -0.303 62.900 63.200 0.004 0.000 0.766 58 S HN 0.536 nan 8.310 nan 0.000 0.528 59 K N -1.023 119.383 120.400 0.010 0.000 3.274 59 K HA -0.148 4.193 4.320 0.035 0.000 0.300 59 K C -0.777 175.833 176.600 0.017 0.000 1.230 59 K CA 1.081 57.375 56.287 0.012 0.000 0.884 59 K CB -1.114 31.392 32.500 0.011 0.000 1.242 59 K HN 0.311 nan 8.250 nan 0.000 0.467 60 K N 0.354 120.764 120.400 0.017 0.000 2.426 60 K HA 0.242 4.583 4.320 0.035 0.000 0.254 60 K C 0.576 177.188 176.600 0.020 0.000 0.936 60 K CA -0.213 56.090 56.287 0.026 0.000 0.801 60 K CB 1.723 34.236 32.500 0.022 0.000 1.139 60 K HN 0.121 nan 8.250 nan 0.000 0.424 61 T N -2.071 112.505 114.554 0.037 0.000 3.044 61 T HA 0.008 4.379 4.350 0.035 0.000 0.260 61 T C 0.267 174.988 174.700 0.035 0.000 1.019 61 T CA 0.493 62.611 62.100 0.030 0.000 0.921 61 T CB -0.574 68.313 68.868 0.032 0.000 1.053 61 T HN 0.773 nan 8.240 nan 0.000 0.533 62 T N 0.137 114.718 114.554 0.045 0.000 3.639 62 T HA -0.165 4.205 4.350 0.035 0.000 0.386 62 T C -0.091 174.702 174.700 0.156 0.000 0.764 62 T CA 0.977 63.051 62.100 -0.042 0.000 1.954 62 T CB -2.991 65.747 68.868 -0.217 0.000 1.755 62 T HN 0.633 nan 8.240 nan 0.000 0.715 63 T N 0.692 115.421 114.554 0.292 0.000 3.105 63 T HA 0.627 4.998 4.350 0.035 0.000 0.321 63 T C 0.162 174.942 174.700 0.133 0.000 1.135 63 T CA -0.326 61.896 62.100 0.203 0.000 1.053 63 T CB 1.862 70.783 68.868 0.088 0.000 1.133 63 T HN 1.259 nan 8.240 nan 0.000 0.463 64 V N 0.397 120.343 119.914 0.054 0.000 2.881 64 V HA 1.061 5.202 4.120 0.035 0.000 0.316 64 V C 0.360 176.430 176.094 -0.039 0.000 1.070 64 V CA -0.803 61.464 62.300 -0.056 0.000 0.976 64 V CB 1.668 33.388 31.823 -0.171 0.000 1.038 64 V HN 1.003 nan 8.190 nan 0.000 0.446 65 G N 1.063 109.832 108.800 -0.052 0.000 2.356 65 G HA2 0.593 4.574 3.960 0.035 0.000 0.322 65 G HA3 0.593 4.574 3.960 0.035 0.000 0.322 65 G C -1.050 173.820 174.900 -0.051 0.000 1.125 65 G CA -0.621 44.455 45.100 -0.040 0.000 0.885 65 G HN 1.033 nan 8.290 nan 0.000 0.467 66 V N 3.842 123.724 119.914 -0.053 0.000 2.376 66 V HA 0.321 4.462 4.120 0.035 0.000 0.287 66 V C -0.119 175.919 176.094 -0.094 0.000 1.015 66 V CA -0.529 61.727 62.300 -0.073 0.000 0.834 66 V CB 1.263 33.041 31.823 -0.076 0.000 1.001 66 V HN 0.637 nan 8.190 nan 0.000 0.428 67 I N 6.255 126.749 120.570 -0.127 0.000 2.307 67 I HA 0.495 4.685 4.170 0.035 0.000 0.289 67 I C -0.381 175.525 176.117 -0.352 0.000 1.021 67 I CA -0.122 61.046 61.300 -0.220 0.000 1.224 67 I CB 1.199 39.062 38.000 -0.229 0.000 1.376 67 I HN 0.503 nan 8.210 nan 0.000 0.470 68 I N 8.709 129.099 120.570 -0.300 0.000 2.608 68 I HA 0.396 4.587 4.170 0.035 0.000 0.295 68 I C -1.643 174.241 176.117 -0.389 0.000 1.049 68 I CA -2.341 58.742 61.300 -0.361 0.000 1.063 68 I CB 3.015 40.862 38.000 -0.255 0.000 1.248 68 I HN 0.277 nan 8.210 nan 0.000 0.424 69 P HA -0.123 nan 4.420 nan 0.000 0.211 69 P C -0.364 176.770 177.300 -0.278 0.000 1.179 69 P CA 1.403 64.257 63.100 -0.410 0.000 0.910 69 P CB 0.123 31.513 31.700 -0.517 0.000 0.785 70 D N -1.507 118.707 120.400 -0.309 0.000 2.478 70 D HA 0.125 4.786 4.640 0.035 0.000 0.240 70 D C 0.511 176.773 176.300 -0.063 0.000 1.364 70 D CA -0.509 53.418 54.000 -0.121 0.000 0.987 70 D CB 0.227 41.007 40.800 -0.034 0.000 1.328 70 D HN -0.249 nan 8.370 nan 0.000 0.584 71 I N 2.799 123.338 120.570 -0.052 0.000 3.083 71 I HA -0.127 4.063 4.170 0.035 0.000 0.273 71 I C 1.545 177.682 176.117 0.033 0.000 1.297 71 I CA 1.063 62.359 61.300 -0.007 0.000 1.452 71 I CB -0.674 37.312 38.000 -0.023 0.000 1.078 71 I HN 0.466 nan 8.210 nan 0.000 0.484 72 S N -0.621 115.102 115.700 0.039 0.000 2.496 72 S HA -0.012 4.478 4.470 0.035 0.000 0.224 72 S C 1.277 175.925 174.600 0.079 0.000 0.996 72 S CA 0.242 58.471 58.200 0.049 0.000 0.927 72 S CB -0.394 62.829 63.200 0.038 0.000 0.774 72 S HN 0.532 nan 8.310 nan 0.000 0.524 73 S N 0.788 116.562 115.700 0.123 0.000 2.587 73 S HA 0.249 4.740 4.470 0.035 0.000 0.260 73 S C 0.910 175.594 174.600 0.141 0.000 1.353 73 S CA -0.398 57.902 58.200 0.167 0.000 0.995 73 S CB 0.070 63.454 63.200 0.306 0.000 0.912 73 S HN 0.197 nan 8.310 nan 0.000 0.568 74 I N 0.432 121.084 120.570 0.137 0.000 3.035 74 I HA 0.158 4.349 4.170 0.035 0.000 0.271 74 I C 1.722 177.933 176.117 0.157 0.000 1.190 74 I CA 0.512 61.883 61.300 0.119 0.000 1.472 74 I CB -0.624 37.434 38.000 0.098 0.000 1.116 74 I HN 0.815 nan 8.210 nan 0.000 0.443 75 F N 0.309 120.226 119.950 -0.055 0.000 2.059 75 F HA -0.254 4.282 4.527 0.015 0.000 0.289 75 F C 2.443 178.155 175.800 -0.146 0.000 1.128 75 F CA 1.369 59.268 58.000 -0.167 0.000 1.181 75 F CB -0.287 38.473 39.000 -0.400 0.000 1.012 75 F HN -0.070 nan 8.300 nan 0.000 0.473 76 Y N 1.364 121.557 120.300 -0.178 0.000 2.151 76 Y HA -0.298 4.275 4.550 0.038 0.000 0.284 76 Y C 3.054 178.843 175.900 -0.185 0.000 1.166 76 Y CA 1.589 59.504 58.100 -0.307 0.000 1.163 76 Y CB -1.415 36.950 38.460 -0.158 0.000 0.974 76 Y HN 0.238 nan 8.280 nan 0.000 0.511 77 S N -0.068 115.676 115.700 0.073 0.000 2.374 77 S HA -0.326 4.165 4.470 0.035 0.000 0.227 77 S C 1.941 176.548 174.600 0.012 0.000 1.037 77 S CA 1.577 59.802 58.200 0.042 0.000 1.024 77 S CB -0.581 62.654 63.200 0.058 0.000 0.861 77 S HN 0.565 nan 8.310 nan 0.000 0.456 78 E N 1.519 121.721 120.200 0.003 0.000 2.031 78 E HA -0.051 4.320 4.350 0.035 0.000 0.193 78 E C 2.010 178.589 176.600 -0.034 0.000 0.994 78 E CA 1.285 57.705 56.400 0.033 0.000 0.800 78 E CB -0.735 29.004 29.700 0.066 0.000 0.752 78 E HN 0.550 nan 8.360 nan 0.000 0.447 79 L N 0.257 121.378 121.223 -0.170 0.000 2.021 79 L HA -0.289 4.072 4.340 0.035 0.000 0.215 79 L C 2.510 179.281 176.870 -0.165 0.000 1.074 79 L CA 1.690 56.401 54.840 -0.216 0.000 0.760 79 L CB -0.567 41.295 42.059 -0.328 0.000 0.889 79 L HN 0.352 nan 8.230 nan 0.000 0.433 80 A N -0.687 122.069 122.820 -0.106 0.000 2.024 80 A HA -0.283 4.058 4.320 0.035 0.000 0.220 80 A C 2.254 179.782 177.584 -0.093 0.000 1.164 80 A CA 1.960 53.946 52.037 -0.084 0.000 0.643 80 A CB -0.499 18.476 19.000 -0.042 0.000 0.806 80 A HN 0.336 nan 8.150 nan 0.000 0.451 81 R N -0.087 120.366 120.500 -0.079 0.000 2.073 81 R HA -0.003 4.358 4.340 0.035 0.000 0.229 81 R C 2.200 178.326 176.300 -0.291 0.000 1.120 81 R CA 1.806 57.877 56.100 -0.048 0.000 0.967 81 R CB -1.363 29.019 30.300 0.137 0.000 0.862 81 R HN 0.372 nan 8.270 nan 0.000 0.436 82 G N 0.841 109.241 108.800 -0.668 0.000 2.453 82 G HA2 -0.216 3.765 3.960 0.035 0.000 0.215 82 G HA3 -0.216 3.765 3.960 0.035 0.000 0.215 82 G C 1.582 176.203 174.900 -0.464 0.000 1.201 82 G CA 1.094 45.524 45.100 -1.118 0.000 0.784 82 G HN 0.319 nan 8.290 nan 0.000 0.545 83 I N 1.017 121.410 120.570 -0.294 0.000 2.074 83 I HA -0.295 3.895 4.170 0.035 0.000 0.238 83 I C 2.726 178.772 176.117 -0.117 0.000 1.037 83 I CA 2.097 63.293 61.300 -0.173 0.000 1.301 83 I CB -0.436 37.484 38.000 -0.134 0.000 1.016 83 I HN 0.314 nan 8.210 nan 0.000 0.400 84 E N 1.492 121.635 120.200 -0.096 0.000 2.070 84 E HA -0.279 4.092 4.350 0.035 0.000 0.197 84 E C 1.714 178.310 176.600 -0.007 0.000 1.004 84 E CA 2.069 58.447 56.400 -0.038 0.000 0.805 84 E CB -0.231 29.454 29.700 -0.025 0.000 0.744 84 E HN 0.384 nan 8.360 nan 0.000 0.451 85 D N -0.746 119.638 120.400 -0.027 0.000 2.178 85 D HA -0.091 4.570 4.640 0.035 0.000 0.202 85 D C 1.684 178.026 176.300 0.070 0.000 0.974 85 D CA 0.765 54.787 54.000 0.036 0.000 0.841 85 D CB -0.074 40.778 40.800 0.085 0.000 0.953 85 D HN 0.257 nan 8.370 nan 0.000 0.478 86 I N 0.595 121.191 120.570 0.043 0.000 2.500 86 I HA -0.043 4.148 4.170 0.035 0.000 0.252 86 I C 2.245 178.504 176.117 0.237 0.000 1.142 86 I CA 0.337 61.724 61.300 0.144 0.000 1.451 86 I CB -0.521 37.515 38.000 0.061 0.000 1.093 86 I HN -0.124 nan 8.210 nan 0.000 0.430 87 A N -0.445 122.453 122.820 0.130 0.000 1.930 87 A HA -0.178 4.163 4.320 0.035 0.000 0.217 87 A C 2.379 180.115 177.584 0.253 0.000 1.175 87 A CA 2.277 54.429 52.037 0.192 0.000 0.627 87 A CB -1.139 17.917 19.000 0.093 0.000 0.815 87 A HN 0.393 nan 8.150 nan 0.000 0.443 88 T N -0.260 114.386 114.554 0.153 0.000 2.746 88 T HA -0.187 4.184 4.350 0.035 0.000 0.267 88 T C 1.925 176.682 174.700 0.095 0.000 1.039 88 T CA 1.564 63.729 62.100 0.108 0.000 1.142 88 T CB -0.322 68.586 68.868 0.066 0.000 0.866 88 T HN 0.485 nan 8.240 nan 0.000 0.444 89 M N 0.230 119.894 119.600 0.106 0.000 2.088 89 M HA -0.179 4.322 4.480 0.035 0.000 0.256 89 M C 0.946 177.179 176.300 -0.113 0.000 1.071 89 M CA 1.866 57.159 55.300 -0.012 0.000 1.097 89 M CB -0.242 32.368 32.600 0.016 0.000 1.315 89 M HN 0.302 nan 8.290 nan 0.000 0.406 90 Y N 1.489 121.848 120.300 0.099 0.000 2.547 90 Y HA 0.083 4.653 4.550 0.033 0.000 0.325 90 Y C 0.094 176.032 175.900 0.064 0.000 1.165 90 Y CA -0.355 57.827 58.100 0.137 0.000 1.300 90 Y CB -0.197 38.415 38.460 0.254 0.000 1.126 90 Y HN 0.161 nan 8.280 nan 0.000 0.513 91 K N -0.697 119.746 120.400 0.071 0.000 3.689 91 K HA -0.264 4.077 4.320 0.035 0.000 0.276 91 K C -1.682 174.797 176.600 -0.202 0.000 0.932 91 K CA 0.806 57.052 56.287 -0.068 0.000 0.758 91 K CB -2.519 29.892 32.500 -0.148 0.000 1.500 91 K HN 0.479 nan 8.250 nan 0.000 0.448 92 Y N -0.062 120.270 120.300 0.052 0.000 2.332 92 Y HA 0.281 4.852 4.550 0.034 0.000 0.325 92 Y C 0.712 176.622 175.900 0.016 0.000 1.054 92 Y CA -0.948 57.171 58.100 0.033 0.000 1.119 92 Y CB 1.632 40.113 38.460 0.036 0.000 1.168 92 Y HN 0.159 nan 8.280 nan 0.000 0.439 93 N N 2.522 121.314 118.700 0.153 0.000 2.381 93 N HA 0.585 5.346 4.740 0.035 0.000 0.254 93 N C -1.078 174.483 175.510 0.085 0.000 1.264 93 N CA -0.162 52.940 53.050 0.087 0.000 0.942 93 N CB 0.845 39.360 38.487 0.047 0.000 1.190 93 N HN 0.459 nan 8.380 nan 0.000 0.495 94 I N 0.676 121.272 120.570 0.042 0.000 2.730 94 I HA 0.367 4.558 4.170 0.035 0.000 0.298 94 I C -0.845 175.274 176.117 0.003 0.000 1.089 94 I CA -0.598 60.713 61.300 0.018 0.000 1.041 94 I CB 1.986 39.987 38.000 0.002 0.000 1.235 94 I HN 0.277 nan 8.210 nan 0.000 0.423 95 I N 6.248 126.813 120.570 -0.008 0.000 2.359 95 I HA 0.250 4.440 4.170 0.035 0.000 0.284 95 I C -0.631 175.469 176.117 -0.028 0.000 1.018 95 I CA -0.527 60.764 61.300 -0.014 0.000 1.173 95 I CB 1.247 39.238 38.000 -0.014 0.000 1.326 95 I HN 0.235 nan 8.210 nan 0.000 0.462 96 L N 5.339 126.545 121.223 -0.028 0.000 2.334 96 L HA 0.543 4.904 4.340 0.035 0.000 0.277 96 L C -0.186 176.659 176.870 -0.042 0.000 1.075 96 L CA 0.446 55.262 54.840 -0.041 0.000 0.804 96 L CB 1.616 43.654 42.059 -0.036 0.000 1.174 96 L HN 0.546 nan 8.230 nan 0.000 0.438 97 S N 3.061 118.726 115.700 -0.059 0.000 2.562 97 S HA 0.457 4.948 4.470 0.035 0.000 0.274 97 S C -0.995 173.557 174.600 -0.079 0.000 1.160 97 S CA -0.742 57.426 58.200 -0.053 0.000 0.933 97 S CB 0.988 64.163 63.200 -0.041 0.000 1.100 97 S HN 0.729 nan 8.310 nan 0.000 0.468 98 N N 1.700 120.360 118.700 -0.066 0.000 2.472 98 N HA 0.318 5.079 4.740 0.035 0.000 0.277 98 N C 0.863 176.329 175.510 -0.074 0.000 1.081 98 N CA -0.160 52.838 53.050 -0.088 0.000 0.973 98 N CB 1.510 39.958 38.487 -0.065 0.000 1.105 98 N HN 0.575 nan 8.380 nan 0.000 0.470 99 S N 0.176 115.809 115.700 -0.112 0.000 2.506 99 S HA 0.070 4.561 4.470 0.035 0.000 0.219 99 S C -0.017 174.552 174.600 -0.053 0.000 1.031 99 S CA -0.269 57.887 58.200 -0.073 0.000 0.911 99 S CB 0.106 63.239 63.200 -0.112 0.000 0.812 99 S HN 0.521 nan 8.310 nan 0.000 0.497 100 D N 2.314 122.665 120.400 -0.083 0.000 2.723 100 D HA -0.147 4.514 4.640 0.035 0.000 0.236 100 D C -0.242 176.044 176.300 -0.023 0.000 1.138 100 D CA 1.017 54.988 54.000 -0.048 0.000 0.676 100 D CB -1.148 39.642 40.800 -0.017 0.000 1.069 100 D HN 0.496 nan 8.370 nan 0.000 0.430 101 Q N -2.646 117.127 119.800 -0.046 0.000 2.377 101 Q HA -0.289 4.072 4.340 0.035 0.000 0.234 101 Q C 0.185 176.215 176.000 0.050 0.000 0.847 101 Q CA 1.603 57.411 55.803 0.008 0.000 1.280 101 Q CB -1.867 26.893 28.738 0.035 0.000 1.717 101 Q HN 0.708 nan 8.270 nan 0.000 0.579 102 N N 0.487 119.213 118.700 0.042 0.000 2.430 102 N HA 0.207 4.967 4.740 0.035 0.000 0.265 102 N C 0.879 176.445 175.510 0.094 0.000 1.100 102 N CA 0.234 53.318 53.050 0.057 0.000 0.961 102 N CB 0.520 39.028 38.487 0.035 0.000 1.075 102 N HN 0.223 nan 8.380 nan 0.000 0.478 103 M N 2.679 122.346 119.600 0.111 0.000 2.065 103 M HA -0.163 4.338 4.480 0.035 0.000 0.259 103 M C 1.645 177.980 176.300 0.059 0.000 1.069 103 M CA 1.722 57.100 55.300 0.130 0.000 1.110 103 M CB -0.168 32.507 32.600 0.125 0.000 1.328 103 M HN 0.780 nan 8.290 nan 0.000 0.405 104 E N 0.042 120.265 120.200 0.038 0.000 2.209 104 E HA -0.297 4.074 4.350 0.035 0.000 0.196 104 E C 1.790 178.431 176.600 0.068 0.000 0.993 104 E CA 1.477 57.892 56.400 0.026 0.000 0.819 104 E CB 0.066 29.770 29.700 0.006 0.000 0.745 104 E HN 0.334 nan 8.360 nan 0.000 0.477 105 K N 0.991 121.438 120.400 0.080 0.000 2.021 105 K HA -0.087 4.253 4.320 0.035 0.000 0.205 105 K C 1.817 178.504 176.600 0.145 0.000 1.047 105 K CA 1.590 57.947 56.287 0.115 0.000 0.943 105 K CB -0.078 32.465 32.500 0.071 0.000 0.725 105 K HN 0.116 nan 8.250 nan 0.000 0.439 106 E N 0.278 120.566 120.200 0.148 0.000 2.086 106 E HA -0.232 4.139 4.350 0.035 0.000 0.200 106 E C 2.017 178.783 176.600 0.277 0.000 1.012 106 E CA 1.679 58.231 56.400 0.253 0.000 0.812 106 E CB -0.222 29.748 29.700 0.449 0.000 0.743 106 E HN 0.255 nan 8.360 nan 0.000 0.453 107 L N -0.195 121.104 121.223 0.127 0.000 2.072 107 L HA -0.155 4.205 4.340 0.035 0.000 0.205 107 L C 2.647 179.565 176.870 0.080 0.000 1.079 107 L CA 1.193 56.058 54.840 0.041 0.000 0.752 107 L CB -0.478 41.530 42.059 -0.086 0.000 0.906 107 L HN 0.189 nan 8.230 nan 0.000 0.436 108 H N 0.590 119.675 119.070 0.024 0.000 2.319 108 H HA -0.172 4.405 4.556 0.034 0.000 0.299 108 H C 2.130 177.481 175.328 0.038 0.000 1.092 108 H CA 1.829 57.889 56.048 0.021 0.000 1.302 108 H CB -0.174 29.595 29.762 0.012 0.000 1.373 108 H HN 0.120 nan 8.280 nan 0.000 0.497 109 L N -0.187 120.979 121.223 -0.096 0.000 1.989 109 L HA -0.217 4.143 4.340 0.035 0.000 0.211 109 L C 2.778 179.598 176.870 -0.084 0.000 1.071 109 L CA 1.544 56.306 54.840 -0.129 0.000 0.749 109 L CB -0.815 41.245 42.059 0.003 0.000 0.890 109 L HN 0.332 nan 8.230 nan 0.000 0.431 110 L N 0.216 121.466 121.223 0.045 0.000 2.010 110 L HA -0.348 4.013 4.340 0.035 0.000 0.219 110 L C 2.463 179.330 176.870 -0.005 0.000 1.077 110 L CA 2.158 57.045 54.840 0.078 0.000 0.773 110 L CB -0.350 41.809 42.059 0.167 0.000 0.892 110 L HN 0.427 nan 8.230 nan 0.000 0.436 111 N N -1.095 117.578 118.700 -0.046 0.000 2.084 111 N HA -0.185 4.576 4.740 0.035 0.000 0.190 111 N C 1.636 177.086 175.510 -0.100 0.000 1.030 111 N CA 2.188 55.200 53.050 -0.062 0.000 0.849 111 N CB -0.182 38.273 38.487 -0.054 0.000 1.012 111 N HN 0.246 nan 8.380 nan 0.000 0.423 112 T N 0.754 115.188 114.554 -0.200 0.000 2.684 112 T HA -0.161 4.210 4.350 0.035 0.000 0.267 112 T C 1.899 176.547 174.700 -0.086 0.000 1.036 112 T CA 1.760 63.756 62.100 -0.173 0.000 1.148 112 T CB -0.237 68.467 68.868 -0.272 0.000 0.863 112 T HN 0.295 nan 8.240 nan 0.000 0.436 113 M N 0.337 119.895 119.600 -0.071 0.000 2.132 113 M HA 0.029 4.530 4.480 0.035 0.000 0.263 113 M C 2.385 178.667 176.300 -0.029 0.000 1.065 113 M CA 1.468 56.745 55.300 -0.039 0.000 1.122 113 M CB -0.720 31.863 32.600 -0.029 0.000 1.365 113 M HN 0.154 nan 8.290 nan 0.000 0.411 114 L N 0.253 121.459 121.223 -0.028 0.000 2.042 114 L HA -0.168 4.193 4.340 0.035 0.000 0.210 114 L C 2.716 179.575 176.870 -0.018 0.000 1.076 114 L CA 1.499 56.327 54.840 -0.020 0.000 0.749 114 L CB -1.113 40.937 42.059 -0.015 0.000 0.893 114 L HN 0.437 nan 8.230 nan 0.000 0.432 115 G N -0.520 108.265 108.800 -0.024 0.000 2.418 115 G HA2 -0.235 3.745 3.960 0.035 0.000 0.217 115 G HA3 -0.235 3.745 3.960 0.035 0.000 0.217 115 G C 1.466 176.358 174.900 -0.013 0.000 1.158 115 G CA 0.246 45.335 45.100 -0.017 0.000 0.771 115 G HN 0.277 nan 8.290 nan 0.000 0.545 116 K N 0.791 121.182 120.400 -0.016 0.000 2.632 116 K HA 0.012 4.353 4.320 0.035 0.000 0.196 116 K C 0.124 176.722 176.600 -0.003 0.000 1.023 116 K CA 0.064 56.346 56.287 -0.009 0.000 1.098 116 K CB 0.022 32.516 32.500 -0.012 0.000 0.862 116 K HN 0.202 nan 8.250 nan 0.000 0.504 117 Q N -0.280 119.517 119.800 -0.004 0.000 2.443 117 Q HA -0.150 4.211 4.340 0.035 0.000 0.362 117 Q C -0.253 175.751 176.000 0.007 0.000 1.423 117 Q CA 0.731 56.535 55.803 0.002 0.000 1.037 117 Q CB -2.372 26.369 28.738 0.005 0.000 1.208 117 Q HN 0.278 nan 8.270 nan 0.000 0.334 118 V N -2.221 117.694 119.914 0.000 0.000 2.686 118 V HA 0.308 4.449 4.120 0.035 0.000 0.295 118 V C 1.166 177.263 176.094 0.005 0.000 1.057 118 V CA -0.488 61.816 62.300 0.005 0.000 1.012 118 V CB 1.385 33.200 31.823 -0.014 0.000 1.006 118 V HN 0.165 nan 8.190 nan 0.000 0.477 119 D N 2.208 122.624 120.400 0.027 0.000 2.347 119 D HA 0.313 4.974 4.640 0.035 0.000 0.215 119 D C 0.773 177.044 176.300 -0.049 0.000 0.976 119 D CA 1.613 55.631 54.000 0.029 0.000 0.884 119 D CB 0.677 41.567 40.800 0.150 0.000 0.915 119 D HN 1.019 nan 8.370 nan 0.000 0.526 120 G N -0.599 108.150 108.800 -0.085 0.000 2.451 120 G HA2 0.527 4.508 3.960 0.035 0.000 0.292 120 G HA3 0.527 4.508 3.960 0.035 0.000 0.292 120 G C -1.699 173.127 174.900 -0.123 0.000 1.427 120 G CA -0.757 44.266 45.100 -0.129 0.000 0.792 120 G HN 0.009 nan 8.290 nan 0.000 0.498 121 I N -0.517 119.973 120.570 -0.134 0.000 2.894 121 I HA 0.523 4.713 4.170 0.035 0.000 0.302 121 I C -0.818 175.230 176.117 -0.114 0.000 1.188 121 I CA -1.208 60.027 61.300 -0.108 0.000 1.014 121 I CB 2.716 40.662 38.000 -0.091 0.000 1.242 121 I HN 0.287 nan 8.210 nan 0.000 0.430 122 V N 4.713 124.581 119.914 -0.076 0.000 2.376 122 V HA 0.346 4.486 4.120 0.035 0.000 0.287 122 V C -0.929 175.170 176.094 0.008 0.000 1.015 122 V CA -0.551 61.714 62.300 -0.058 0.000 0.834 122 V CB 1.567 33.341 31.823 -0.081 0.000 1.001 122 V HN 0.431 nan 8.190 nan 0.000 0.428 123 F N 5.956 125.826 119.950 -0.133 0.000 2.388 123 F HA 0.638 5.188 4.527 0.038 0.000 0.358 123 F C 0.241 176.038 175.800 -0.005 0.000 1.122 123 F CA -0.584 57.374 58.000 -0.070 0.000 1.056 123 F CB 1.474 40.412 39.000 -0.103 0.000 1.155 123 F HN 0.394 nan 8.300 nan 0.000 0.461 124 M N 6.470 125.905 119.600 -0.275 0.000 2.480 124 M HA 0.341 4.841 4.480 0.035 0.000 0.320 124 M C 0.228 176.361 176.300 -0.279 0.000 1.141 124 M CA -0.283 54.938 55.300 -0.132 0.000 1.102 124 M CB 0.660 33.196 32.600 -0.107 0.000 1.249 124 M HN 0.710 nan 8.290 nan 0.000 0.446 125 G N -0.012 108.780 108.800 -0.013 0.000 2.552 125 G HA2 0.641 4.621 3.960 0.035 0.000 0.324 125 G HA3 0.641 4.621 3.960 0.035 0.000 0.324 125 G C 0.470 175.451 174.900 0.135 0.000 1.217 125 G CA -0.527 44.622 45.100 0.082 0.000 0.989 125 G HN 0.661 nan 8.290 nan 0.000 0.490 126 G N -1.278 107.586 108.800 0.107 0.000 2.833 126 G HA2 0.151 4.132 3.960 0.035 0.000 0.214 126 G HA3 0.151 4.132 3.960 0.035 0.000 0.214 126 G C 0.296 175.227 174.900 0.052 0.000 1.075 126 G CA 0.004 45.157 45.100 0.089 0.000 0.799 126 G HN 0.606 nan 8.290 nan 0.000 0.541 127 N N 0.720 119.436 118.700 0.027 0.000 2.710 127 N HA 0.229 4.989 4.740 0.035 0.000 0.244 127 N C -0.831 174.496 175.510 -0.305 0.000 1.321 127 N CA -0.492 52.522 53.050 -0.060 0.000 0.758 127 N CB 0.471 38.954 38.487 -0.007 0.000 1.284 127 N HN -0.172 nan 8.380 nan 0.000 0.530 128 I N 2.754 123.122 120.570 -0.338 0.000 2.311 128 I HA 0.098 4.289 4.170 0.035 0.000 0.297 128 I C 1.473 177.302 176.117 -0.480 0.000 1.131 128 I CA -0.015 60.886 61.300 -0.664 0.000 1.289 128 I CB -0.589 37.270 38.000 -0.235 0.000 1.446 128 I HN 0.497 nan 8.210 nan 0.000 0.524 129 T N 1.582 115.825 114.554 -0.518 0.000 2.793 129 T HA 0.161 4.532 4.350 0.035 0.000 0.299 129 T C 1.040 175.704 174.700 -0.059 0.000 1.038 129 T CA -0.409 61.632 62.100 -0.100 0.000 0.948 129 T CB 1.278 70.192 68.868 0.077 0.000 1.231 129 T HN 0.502 nan 8.240 nan 0.000 0.538 130 D N -0.462 119.922 120.400 -0.026 0.000 2.224 130 D HA -0.068 4.592 4.640 0.035 0.000 0.205 130 D C 1.812 178.079 176.300 -0.056 0.000 0.965 130 D CA 0.866 54.840 54.000 -0.043 0.000 0.852 130 D CB -0.057 40.726 40.800 -0.028 0.000 0.947 130 D HN 0.773 nan 8.370 nan 0.000 0.494 131 E N 0.228 120.414 120.200 -0.023 0.000 2.106 131 E HA -0.187 4.184 4.350 0.035 0.000 0.192 131 E C 1.738 178.218 176.600 -0.200 0.000 0.984 131 E CA 0.817 57.167 56.400 -0.083 0.000 0.806 131 E CB 0.127 29.781 29.700 -0.078 0.000 0.750 131 E HN 0.318 nan 8.360 nan 0.000 0.458 132 H N -0.453 118.374 119.070 -0.406 0.000 2.353 132 H HA -0.111 4.465 4.556 0.034 0.000 0.300 132 H C 2.142 176.857 175.328 -1.022 0.000 1.090 132 H CA 1.514 57.057 56.048 -0.841 0.000 1.327 132 H CB -0.434 28.696 29.762 -1.054 0.000 1.383 132 H HN 0.018 nan 8.280 nan 0.000 0.508 133 V N 0.983 120.621 119.914 -0.459 0.000 2.252 133 V HA -0.340 3.801 4.120 0.035 0.000 0.249 133 V C 2.669 178.692 176.094 -0.118 0.000 1.056 133 V CA 1.994 64.158 62.300 -0.228 0.000 1.022 133 V CB -1.309 30.457 31.823 -0.095 0.000 0.641 133 V HN 0.607 nan 8.190 nan 0.000 0.445 134 A N -0.382 122.367 122.820 -0.118 0.000 1.917 134 A HA -0.242 4.099 4.320 0.035 0.000 0.219 134 A C 2.191 179.744 177.584 -0.051 0.000 1.182 134 A CA 1.975 53.973 52.037 -0.066 0.000 0.633 134 A CB -0.489 18.470 19.000 -0.068 0.000 0.819 134 A HN 0.555 nan 8.150 nan 0.000 0.448 135 E N -0.358 119.776 120.200 -0.110 0.000 2.072 135 E HA -0.097 4.274 4.350 0.035 0.000 0.191 135 E C 1.881 178.552 176.600 0.119 0.000 0.985 135 E CA 0.819 57.193 56.400 -0.043 0.000 0.801 135 E CB -0.616 29.010 29.700 -0.123 0.000 0.750 135 E HN 0.800 nan 8.360 nan 0.000 0.452 136 F N 1.653 121.543 119.950 -0.099 0.000 2.069 136 F HA -0.194 4.353 4.527 0.034 0.000 0.298 136 F C 2.305 178.061 175.800 -0.073 0.000 1.113 136 F CA 0.705 58.643 58.000 -0.104 0.000 1.214 136 F CB -0.144 38.782 39.000 -0.124 0.000 0.978 136 F HN -0.003 nan 8.300 nan 0.000 0.474 137 K N 0.309 120.799 120.400 0.150 0.000 2.360 137 K HA -0.186 4.155 4.320 0.035 0.000 0.201 137 K C 1.679 178.300 176.600 0.035 0.000 1.046 137 K CA 0.980 57.305 56.287 0.063 0.000 0.940 137 K CB -0.334 32.190 32.500 0.040 0.000 0.748 137 K HN 0.178 nan 8.250 nan 0.000 0.465 138 R N 0.618 121.143 120.500 0.042 0.000 2.310 138 R HA 0.057 4.418 4.340 0.035 0.000 0.202 138 R C 0.598 176.907 176.300 0.016 0.000 0.933 138 R CA -0.029 56.084 56.100 0.022 0.000 1.054 138 R CB 0.395 30.704 30.300 0.015 0.000 0.985 138 R HN -0.058 nan 8.270 nan 0.000 0.489 139 S N 0.927 116.638 115.700 0.018 0.000 2.523 139 S HA 0.176 4.666 4.470 0.035 0.000 0.275 139 S C -1.427 173.162 174.600 -0.018 0.000 1.281 139 S CA -1.468 56.728 58.200 -0.006 0.000 1.050 139 S CB 0.938 64.121 63.200 -0.029 0.000 0.937 139 S HN 0.085 nan 8.310 nan 0.000 0.492 140 P HA 0.064 nan 4.420 nan 0.000 0.236 140 P C 0.126 177.410 177.300 -0.027 0.000 1.177 140 P CA 0.388 63.478 63.100 -0.018 0.000 0.773 140 P CB -0.176 31.517 31.700 -0.011 0.000 0.878 141 V N -4.442 115.448 119.914 -0.039 0.000 2.960 141 V HA 0.624 4.764 4.120 0.035 0.000 0.315 141 V C -2.992 173.052 176.094 -0.083 0.000 1.087 141 V CA -3.474 58.794 62.300 -0.053 0.000 0.982 141 V CB 0.871 32.665 31.823 -0.049 0.000 1.039 141 V HN -0.315 nan 8.190 nan 0.000 0.437 142 P HA 0.336 nan 4.420 nan 0.000 0.265 142 P C -0.771 176.431 177.300 -0.163 0.000 1.193 142 P CA 0.489 63.509 63.100 -0.133 0.000 0.765 142 P CB 0.236 31.855 31.700 -0.136 0.000 0.823 143 I N 2.881 123.331 120.570 -0.200 0.000 2.447 143 I HA 0.293 4.484 4.170 0.035 0.000 0.287 143 I C -0.488 175.485 176.117 -0.241 0.000 1.023 143 I CA -0.919 60.221 61.300 -0.267 0.000 1.083 143 I CB 2.032 39.761 38.000 -0.452 0.000 1.245 143 I HN -0.022 nan 8.210 nan 0.000 0.434 144 V N 6.940 126.741 119.914 -0.188 0.000 2.581 144 V HA 0.487 4.628 4.120 0.035 0.000 0.303 144 V C -0.063 175.988 176.094 -0.072 0.000 1.041 144 V CA -0.664 61.562 62.300 -0.123 0.000 0.907 144 V CB 2.353 34.114 31.823 -0.104 0.000 0.994 144 V HN 0.470 nan 8.190 nan 0.000 0.442 145 L N 3.455 124.670 121.223 -0.014 0.000 2.309 145 L HA 0.819 5.180 4.340 0.035 0.000 0.282 145 L C 0.154 177.069 176.870 0.077 0.000 1.036 145 L CA -0.466 54.419 54.840 0.075 0.000 0.806 145 L CB 1.714 43.844 42.059 0.118 0.000 1.220 145 L HN 0.754 nan 8.230 nan 0.000 0.429 146 A N 2.918 125.796 122.820 0.096 0.000 2.318 146 A HA 0.687 5.028 4.320 0.035 0.000 0.317 146 A C 0.606 178.273 177.584 0.139 0.000 1.159 146 A CA 0.036 52.120 52.037 0.078 0.000 0.799 146 A CB 1.347 20.359 19.000 0.019 0.000 1.194 146 A HN 1.161 nan 8.150 nan 0.000 0.479 147 A N 1.934 124.862 122.820 0.181 0.000 2.748 147 A HA -0.061 4.280 4.320 0.035 0.000 0.297 147 A C 0.598 178.361 177.584 0.299 0.000 1.508 147 A CA 1.383 53.610 52.037 0.316 0.000 0.799 147 A CB -2.318 16.861 19.000 0.298 0.000 1.011 147 A HN 1.419 nan 8.150 nan 0.000 0.500 148 S N -1.816 114.033 115.700 0.249 0.000 2.600 148 S HA 0.689 5.180 4.470 0.035 0.000 0.300 148 S C -0.123 174.581 174.600 0.173 0.000 1.087 148 S CA -0.356 57.957 58.200 0.189 0.000 0.965 148 S CB 2.239 65.568 63.200 0.214 0.000 1.089 148 S HN 0.799 nan 8.310 nan 0.000 0.496 149 V N 2.022 121.997 119.914 0.102 0.000 2.313 149 V HA 0.409 4.550 4.120 0.035 0.000 0.278 149 V C -0.134 176.000 176.094 0.067 0.000 1.017 149 V CA -0.409 61.945 62.300 0.090 0.000 0.823 149 V CB 0.951 32.797 31.823 0.038 0.000 1.010 149 V HN 0.885 nan 8.190 nan 0.000 0.443 150 E N 4.108 124.354 120.200 0.076 0.000 2.141 150 E HA 0.290 4.661 4.350 0.035 0.000 0.259 150 E C 0.486 177.109 176.600 0.039 0.000 0.883 150 E CA -0.517 55.913 56.400 0.050 0.000 0.744 150 E CB 1.076 30.823 29.700 0.079 0.000 1.150 150 E HN 0.639 nan 8.360 nan 0.000 0.420 151 E N 3.239 123.450 120.200 0.018 0.000 2.021 151 E HA -0.279 4.091 4.350 0.035 0.000 0.200 151 E C 1.744 178.355 176.600 0.018 0.000 1.015 151 E CA 1.375 57.785 56.400 0.016 0.000 0.824 151 E CB -0.155 29.548 29.700 0.004 0.000 0.762 151 E HN 0.679 nan 8.360 nan 0.000 0.454 152 Q N 0.888 120.694 119.800 0.010 0.000 2.268 152 Q HA -0.238 4.122 4.340 0.035 0.000 0.213 152 Q C 0.357 176.374 176.000 0.028 0.000 0.995 152 Q CA 1.226 57.038 55.803 0.014 0.000 0.901 152 Q CB -0.596 28.146 28.738 0.007 0.000 0.921 152 Q HN 0.347 nan 8.270 nan 0.000 0.421 153 E N -0.090 120.134 120.200 0.040 0.000 2.637 153 E HA -0.198 4.173 4.350 0.035 0.000 0.265 153 E C 0.477 177.111 176.600 0.058 0.000 1.073 153 E CA 0.947 57.377 56.400 0.050 0.000 0.778 153 E CB -0.814 28.909 29.700 0.039 0.000 1.362 153 E HN 0.593 nan 8.360 nan 0.000 0.413 154 E N -0.612 119.625 120.200 0.062 0.000 2.201 154 E HA 0.042 4.412 4.350 0.035 0.000 0.193 154 E C 0.639 177.285 176.600 0.076 0.000 0.957 154 E CA 0.625 57.066 56.400 0.067 0.000 0.858 154 E CB 0.298 30.032 29.700 0.056 0.000 0.816 154 E HN 0.105 nan 8.360 nan 0.000 0.475 155 T N 3.951 118.560 114.554 0.092 0.000 2.882 155 T HA 0.236 4.607 4.350 0.035 0.000 0.287 155 T C -2.508 172.217 174.700 0.042 0.000 0.992 155 T CA -1.397 60.740 62.100 0.061 0.000 1.076 155 T CB 1.691 70.621 68.868 0.103 0.000 0.961 155 T HN -0.034 nan 8.240 nan 0.000 0.490 156 P HA 0.144 nan 4.420 nan 0.000 0.270 156 P C -0.456 176.856 177.300 0.019 0.000 1.242 156 P CA -0.203 62.912 63.100 0.025 0.000 0.768 156 P CB 0.400 32.069 31.700 -0.053 0.000 0.820 157 S N 2.674 118.407 115.700 0.055 0.000 2.766 157 S HA 0.778 5.269 4.470 0.035 0.000 0.307 157 S C -0.450 174.182 174.600 0.055 0.000 1.121 157 S CA -0.784 57.452 58.200 0.061 0.000 0.980 157 S CB 1.427 64.683 63.200 0.093 0.000 1.159 157 S HN 0.222 nan 8.310 nan 0.000 0.546 158 V N 0.416 120.367 119.914 0.062 0.000 2.697 158 V HA 0.850 4.991 4.120 0.035 0.000 0.300 158 V C -0.031 176.107 176.094 0.074 0.000 1.115 158 V CA 0.223 62.553 62.300 0.049 0.000 0.912 158 V CB 0.784 32.622 31.823 0.024 0.000 1.024 158 V HN 1.547 nan 8.190 nan 0.000 0.431 159 A N 4.617 127.472 122.820 0.058 0.000 2.526 159 A HA 0.897 5.237 4.320 0.035 0.000 0.306 159 A C -1.516 176.028 177.584 -0.066 0.000 1.088 159 A CA -0.114 51.958 52.037 0.057 0.000 0.600 159 A CB 0.843 19.956 19.000 0.189 0.000 1.423 159 A HN 1.482 nan 8.150 nan 0.000 0.582 160 I N -1.938 118.470 120.570 -0.271 0.000 2.863 160 I HA 0.703 4.893 4.170 0.035 0.000 0.311 160 I C -0.620 175.178 176.117 -0.531 0.000 1.026 160 I CA -0.550 60.540 61.300 -0.350 0.000 1.077 160 I CB 1.706 39.507 38.000 -0.333 0.000 1.262 160 I HN 0.519 nan 8.210 nan 0.000 0.461 161 D N 2.546 122.698 120.400 -0.413 0.000 2.383 161 D HA 0.090 4.750 4.640 0.035 0.000 0.245 161 D C 0.412 176.513 176.300 -0.332 0.000 1.263 161 D CA 0.267 54.085 54.000 -0.303 0.000 0.936 161 D CB 0.054 40.722 40.800 -0.220 0.000 1.053 161 D HN 0.545 nan 8.370 nan 0.000 0.507 162 Y N 1.612 121.899 120.300 -0.022 0.000 2.421 162 Y HA -0.083 4.485 4.550 0.030 0.000 0.292 162 Y C 2.241 178.148 175.900 0.012 0.000 1.136 162 Y CA 0.395 58.507 58.100 0.020 0.000 1.255 162 Y CB 0.214 38.670 38.460 -0.005 0.000 0.991 162 Y HN 0.392 nan 8.280 nan 0.000 0.552 163 E N 0.353 120.621 120.200 0.113 0.000 2.008 163 E HA -0.166 4.205 4.350 0.035 0.000 0.191 163 E C 1.974 178.625 176.600 0.084 0.000 0.986 163 E CA 0.924 57.373 56.400 0.081 0.000 0.807 163 E CB -0.065 29.662 29.700 0.044 0.000 0.766 163 E HN 0.339 nan 8.360 nan 0.000 0.450 164 Q N 0.037 119.850 119.800 0.022 0.000 2.291 164 Q HA -0.043 4.318 4.340 0.035 0.000 0.206 164 Q C 1.848 177.969 176.000 0.201 0.000 0.976 164 Q CA 1.035 56.880 55.803 0.069 0.000 0.875 164 Q CB -0.195 28.551 28.738 0.013 0.000 0.927 164 Q HN 0.284 nan 8.270 nan 0.000 0.450 165 A N 0.801 123.651 122.820 0.049 0.000 1.855 165 A HA -0.141 4.200 4.320 0.035 0.000 0.215 165 A C 1.947 179.759 177.584 0.381 0.000 1.191 165 A CA 1.060 53.222 52.037 0.209 0.000 0.613 165 A CB -0.415 18.686 19.000 0.169 0.000 0.829 165 A HN 0.280 nan 8.150 nan 0.000 0.442 166 I N -1.515 119.249 120.570 0.322 0.000 2.493 166 I HA -0.184 4.007 4.170 0.035 0.000 0.254 166 I C 2.304 178.527 176.117 0.176 0.000 1.160 166 I CA 1.203 62.642 61.300 0.232 0.000 1.445 166 I CB -1.426 36.583 38.000 0.016 0.000 1.086 166 I HN 0.552 nan 8.210 nan 0.000 0.433 167 Y N 2.502 122.854 120.300 0.086 0.000 2.114 167 Y HA -0.300 4.270 4.550 0.034 0.000 0.284 167 Y C 2.210 178.156 175.900 0.076 0.000 1.143 167 Y CA 2.033 60.169 58.100 0.059 0.000 1.135 167 Y CB -0.241 38.248 38.460 0.049 0.000 0.980 167 Y HN 0.170 nan 8.280 nan 0.000 0.499 168 D N 0.272 120.864 120.400 0.320 0.000 2.149 168 D HA -0.285 4.376 4.640 0.035 0.000 0.194 168 D C 2.223 178.557 176.300 0.057 0.000 1.001 168 D CA 1.788 55.904 54.000 0.193 0.000 0.849 168 D CB -0.651 40.268 40.800 0.198 0.000 0.939 168 D HN 0.513 nan 8.370 nan 0.000 0.449 169 A N 0.287 123.157 122.820 0.084 0.000 1.845 169 A HA -0.147 4.193 4.320 0.035 0.000 0.215 169 A C 2.518 180.109 177.584 0.013 0.000 1.195 169 A CA 1.595 53.669 52.037 0.062 0.000 0.616 169 A CB -0.975 18.101 19.000 0.127 0.000 0.832 169 A HN 0.129 nan 8.150 nan 0.000 0.443 170 V N 0.633 120.537 119.914 -0.017 0.000 2.278 170 V HA -0.357 3.784 4.120 0.035 0.000 0.251 170 V C 2.563 178.582 176.094 -0.124 0.000 1.062 170 V CA 2.652 64.917 62.300 -0.058 0.000 1.038 170 V CB -0.802 30.945 31.823 -0.127 0.000 0.646 170 V HN 0.690 nan 8.190 nan 0.000 0.447 171 K N -0.339 119.918 120.400 -0.240 0.000 1.978 171 K HA -0.249 4.092 4.320 0.035 0.000 0.214 171 K C 2.216 178.775 176.600 -0.069 0.000 1.049 171 K CA 2.157 58.319 56.287 -0.209 0.000 0.939 171 K CB -0.462 31.894 32.500 -0.240 0.000 0.721 171 K HN 0.289 nan 8.250 nan 0.000 0.441 172 L N 1.721 122.925 121.223 -0.032 0.000 2.103 172 L HA -0.223 4.138 4.340 0.035 0.000 0.215 172 L C 2.074 178.966 176.870 0.036 0.000 1.080 172 L CA 1.572 56.416 54.840 0.007 0.000 0.764 172 L CB -0.342 41.726 42.059 0.014 0.000 0.890 172 L HN 0.302 nan 8.230 nan 0.000 0.435 173 L N -2.328 118.920 121.223 0.042 0.000 2.056 173 L HA -0.179 4.182 4.340 0.035 0.000 0.207 173 L C 2.279 179.235 176.870 0.144 0.000 1.078 173 L CA 0.907 55.809 54.840 0.105 0.000 0.749 173 L CB -0.440 41.647 42.059 0.047 0.000 0.901 173 L HN 0.088 nan 8.230 nan 0.000 0.433 174 V N -1.130 118.821 119.914 0.063 0.000 2.453 174 V HA -0.198 3.943 4.120 0.035 0.000 0.247 174 V C 1.002 177.115 176.094 0.032 0.000 1.048 174 V CA 1.271 63.603 62.300 0.052 0.000 1.049 174 V CB -0.507 31.315 31.823 -0.001 0.000 0.672 174 V HN 0.347 nan 8.190 nan 0.000 0.457 175 D N 0.600 121.010 120.400 0.018 0.000 2.396 175 D HA 0.036 4.697 4.640 0.035 0.000 0.255 175 D C 1.016 177.325 176.300 0.015 0.000 1.224 175 D CA 0.649 54.655 54.000 0.011 0.000 0.894 175 D CB -0.223 40.580 40.800 0.005 0.000 0.939 175 D HN 0.463 nan 8.370 nan 0.000 0.506 176 K N -1.709 118.703 120.400 0.020 0.000 2.702 176 K HA 0.283 4.624 4.320 0.035 0.000 0.182 176 K C 0.890 177.443 176.600 -0.079 0.000 1.167 176 K CA 0.161 56.444 56.287 -0.007 0.000 1.128 176 K CB 1.703 34.223 32.500 0.033 0.000 0.838 176 K HN 0.068 nan 8.250 nan 0.000 0.491 177 G N 0.965 109.733 108.800 -0.053 0.000 2.399 177 G HA2 -0.249 3.731 3.960 0.035 0.000 0.216 177 G HA3 -0.249 3.731 3.960 0.035 0.000 0.216 177 G C 0.014 174.876 174.900 -0.062 0.000 1.096 177 G CA -0.306 44.741 45.100 -0.088 0.000 0.650 177 G HN 0.376 nan 8.290 nan 0.000 0.512 178 H N 1.343 120.423 119.070 0.017 0.000 3.152 178 H HA 0.220 4.798 4.556 0.036 0.000 0.319 178 H C 1.303 176.654 175.328 0.039 0.000 0.994 178 H CA 1.514 57.579 56.048 0.029 0.000 1.370 178 H CB 0.903 30.684 29.762 0.031 0.000 1.322 178 H HN 0.342 nan 8.280 nan 0.000 0.590 179 T N 1.412 116.077 114.554 0.186 0.000 3.028 179 T HA -0.014 4.357 4.350 0.035 0.000 0.250 179 T C 0.223 175.039 174.700 0.193 0.000 0.979 179 T CA 0.020 62.203 62.100 0.138 0.000 1.004 179 T CB 0.479 69.403 68.868 0.094 0.000 1.120 179 T HN 0.402 nan 8.240 nan 0.000 0.482 180 D N 1.946 122.496 120.400 0.250 0.000 2.557 180 D HA 0.380 5.040 4.640 0.035 0.000 0.236 180 D C -0.752 175.712 176.300 0.274 0.000 1.154 180 D CA -0.088 54.179 54.000 0.446 0.000 0.985 180 D CB -0.041 41.014 40.800 0.426 0.000 1.010 180 D HN 0.402 nan 8.370 nan 0.000 0.516 181 I N 1.037 121.793 120.570 0.309 0.000 2.385 181 I HA 0.582 4.772 4.170 0.035 0.000 0.294 181 I C 0.507 176.815 176.117 0.318 0.000 0.988 181 I CA -0.997 60.404 61.300 0.168 0.000 1.265 181 I CB 1.646 39.754 38.000 0.179 0.000 1.388 181 I HN 0.120 nan 8.210 nan 0.000 0.480 182 A N 6.288 129.119 122.820 0.019 0.000 2.311 182 A HA 0.743 5.083 4.320 0.035 0.000 0.334 182 A C -1.222 176.411 177.584 0.082 0.000 1.139 182 A CA -0.448 51.615 52.037 0.043 0.000 0.830 182 A CB 1.166 19.990 19.000 -0.293 0.000 1.234 182 A HN 0.702 nan 8.150 nan 0.000 0.483 183 F N 2.055 121.832 119.950 -0.288 0.000 2.499 183 F HA 0.535 5.081 4.527 0.033 0.000 0.333 183 F C -0.989 174.660 175.800 -0.253 0.000 1.138 183 F CA -0.758 56.997 58.000 -0.408 0.000 0.945 183 F CB 1.603 39.992 39.000 -1.019 0.000 1.181 183 F HN 0.291 nan 8.300 nan 0.000 0.435 184 V N 6.504 126.094 119.914 -0.540 0.000 2.320 184 V HA 0.220 4.361 4.120 0.035 0.000 0.265 184 V C 0.277 175.827 176.094 -0.906 0.000 1.048 184 V CA -0.245 61.724 62.300 -0.552 0.000 0.865 184 V CB 0.382 32.028 31.823 -0.296 0.000 1.043 184 V HN 0.841 nan 8.190 nan 0.000 0.474 185 S N 4.381 119.422 115.700 -1.098 0.000 2.646 185 S HA 0.786 5.277 4.470 0.035 0.000 0.273 185 S C 0.486 174.787 174.600 -0.499 0.000 1.168 185 S CA 0.016 57.642 58.200 -0.956 0.000 1.013 185 S CB 1.507 64.268 63.200 -0.731 0.000 1.098 185 S HN 0.768 nan 8.310 nan 0.000 0.544 186 G N -0.410 108.163 108.800 -0.378 0.000 2.795 186 G HA2 0.597 4.577 3.960 0.035 0.000 0.267 186 G HA3 0.597 4.577 3.960 0.035 0.000 0.267 186 G C -2.897 171.770 174.900 -0.390 0.000 1.362 186 G CA -2.096 42.676 45.100 -0.545 0.000 1.048 186 G HN 0.631 nan 8.290 nan 0.000 0.547 187 P HA -0.028 nan 4.420 nan 0.000 0.254 187 P C 1.258 178.489 177.300 -0.115 0.000 1.186 187 P CA 0.274 63.246 63.100 -0.213 0.000 0.868 187 P CB 0.418 32.017 31.700 -0.170 0.000 0.856 188 M N 2.931 122.473 119.600 -0.097 0.000 2.419 188 M HA -0.203 4.298 4.480 0.035 0.000 0.260 188 M C 1.935 178.221 176.300 -0.024 0.000 1.073 188 M CA 1.657 56.929 55.300 -0.046 0.000 1.056 188 M CB -1.278 31.302 32.600 -0.032 0.000 1.394 188 M HN 0.337 nan 8.290 nan 0.000 0.444 189 A N 0.090 122.892 122.820 -0.030 0.000 2.076 189 A HA -0.123 4.218 4.320 0.035 0.000 0.220 189 A C 0.879 178.462 177.584 -0.001 0.000 1.160 189 A CA 0.949 52.978 52.037 -0.013 0.000 0.653 189 A CB -0.468 18.524 19.000 -0.013 0.000 0.801 189 A HN 0.551 nan 8.150 nan 0.000 0.455 190 E N -0.182 120.019 120.200 0.003 0.000 2.229 190 E HA 0.192 4.563 4.350 0.035 0.000 0.283 190 E C -2.006 174.598 176.600 0.006 0.000 1.030 190 E CA -2.040 54.370 56.400 0.017 0.000 0.836 190 E CB 0.694 30.425 29.700 0.052 0.000 1.068 190 E HN 0.101 nan 8.360 nan 0.000 0.401 191 P HA -0.152 nan 4.420 nan 0.000 0.226 191 P C 0.972 178.269 177.300 -0.006 0.000 1.146 191 P CA 0.933 64.033 63.100 -0.001 0.000 0.773 191 P CB 0.140 31.837 31.700 -0.005 0.000 0.772 192 I N -2.277 118.275 120.570 -0.030 0.000 3.226 192 I HA -0.058 4.132 4.170 0.035 0.000 0.277 192 I C 1.276 177.362 176.117 -0.052 0.000 1.243 192 I CA 0.997 62.243 61.300 -0.089 0.000 1.459 192 I CB 0.101 37.959 38.000 -0.236 0.000 1.093 192 I HN -0.065 nan 8.210 nan 0.000 0.453 193 N N 0.552 119.250 118.700 -0.003 0.000 2.319 193 N HA -0.040 4.721 4.740 0.035 0.000 0.189 193 N C 1.844 177.401 175.510 0.078 0.000 1.042 193 N CA 0.185 53.261 53.050 0.043 0.000 0.879 193 N CB -0.064 38.425 38.487 0.004 0.000 1.052 193 N HN 0.106 nan 8.380 nan 0.000 0.446 194 R N 0.751 121.278 120.500 0.045 0.000 2.148 194 R HA 0.077 4.438 4.340 0.035 0.000 0.227 194 R C 0.987 177.313 176.300 0.043 0.000 1.103 194 R CA 1.210 57.339 56.100 0.048 0.000 0.983 194 R CB 0.128 30.443 30.300 0.025 0.000 0.874 194 R HN 0.107 nan 8.270 nan 0.000 0.451 195 S N -0.845 114.875 115.700 0.034 0.000 2.520 195 S HA 0.197 4.687 4.470 0.035 0.000 0.219 195 S C 0.959 175.581 174.600 0.037 0.000 1.028 195 S CA -0.209 58.008 58.200 0.028 0.000 0.921 195 S CB 0.623 63.835 63.200 0.020 0.000 0.844 195 S HN 0.163 nan 8.310 nan 0.000 0.495 196 K N 1.325 121.754 120.400 0.048 0.000 2.353 196 K HA 0.334 4.674 4.320 0.035 0.000 0.206 196 K C 1.585 178.225 176.600 0.067 0.000 1.191 196 K CA 0.373 56.700 56.287 0.068 0.000 0.897 196 K CB -0.281 32.279 32.500 0.101 0.000 1.283 196 K HN 0.039 nan 8.250 nan 0.000 0.477 197 K N 1.177 121.613 120.400 0.061 0.000 2.062 197 K HA -0.046 4.295 4.320 0.035 0.000 0.205 197 K C 2.108 178.665 176.600 -0.072 0.000 1.051 197 K CA 0.810 57.113 56.287 0.026 0.000 0.941 197 K CB -0.123 32.469 32.500 0.153 0.000 0.719 197 K HN -0.083 nan 8.250 nan 0.000 0.440 198 L N 1.472 122.754 121.223 0.098 0.000 2.027 198 L HA -0.198 4.163 4.340 0.035 0.000 0.206 198 L C 2.145 179.061 176.870 0.077 0.000 1.074 198 L CA 1.719 56.641 54.840 0.137 0.000 0.745 198 L CB -0.403 41.773 42.059 0.196 0.000 0.898 198 L HN 0.115 nan 8.230 nan 0.000 0.433 199 Q N 0.111 119.937 119.800 0.044 0.000 2.002 199 Q HA -0.144 4.216 4.340 0.035 0.000 0.204 199 Q C 2.219 178.243 176.000 0.041 0.000 0.988 199 Q CA 1.846 57.661 55.803 0.021 0.000 0.843 199 Q CB -1.484 27.264 28.738 0.017 0.000 0.908 199 Q HN 0.628 nan 8.270 nan 0.000 0.420 200 G N -0.361 108.475 108.800 0.059 0.000 2.516 200 G HA2 -0.284 3.697 3.960 0.035 0.000 0.221 200 G HA3 -0.284 3.697 3.960 0.035 0.000 0.221 200 G C 1.296 176.253 174.900 0.094 0.000 1.107 200 G CA 0.973 46.151 45.100 0.130 0.000 0.747 200 G HN 0.468 nan 8.290 nan 0.000 0.567 201 Y N 0.774 120.981 120.300 -0.154 0.000 2.230 201 Y HA 0.200 4.772 4.550 0.036 0.000 0.294 201 Y C 2.688 178.551 175.900 -0.061 0.000 1.120 201 Y CA 1.394 59.371 58.100 -0.204 0.000 1.129 201 Y CB 0.107 38.303 38.460 -0.441 0.000 1.040 201 Y HN 0.074 nan 8.280 nan 0.000 0.519 202 K N 0.286 120.613 120.400 -0.120 0.000 2.217 202 K HA -0.116 4.225 4.320 0.035 0.000 0.202 202 K C 2.213 178.715 176.600 -0.164 0.000 1.051 202 K CA 0.978 57.111 56.287 -0.258 0.000 0.952 202 K CB -0.103 32.206 32.500 -0.318 0.000 0.736 202 K HN 0.293 nan 8.250 nan 0.000 0.453 203 R N 1.062 121.531 120.500 -0.051 0.000 2.061 203 R HA -0.060 4.300 4.340 0.035 0.000 0.230 203 R C 2.187 178.546 176.300 0.098 0.000 1.140 203 R CA 1.362 57.492 56.100 0.050 0.000 0.940 203 R CB -0.261 30.119 30.300 0.134 0.000 0.839 203 R HN 0.154 nan 8.270 nan 0.000 0.429 204 A N 0.660 123.520 122.820 0.068 0.000 2.186 204 A HA -0.095 4.246 4.320 0.035 0.000 0.219 204 A C 1.942 179.407 177.584 -0.198 0.000 1.159 204 A CA 0.975 52.868 52.037 -0.239 0.000 0.680 204 A CB -0.311 18.248 19.000 -0.735 0.000 0.787 204 A HN 0.306 nan 8.150 nan 0.000 0.467 205 L N -0.932 120.185 121.223 -0.177 0.000 2.121 205 L HA -0.083 4.277 4.340 0.035 0.000 0.200 205 L C 2.620 179.451 176.870 -0.064 0.000 1.077 205 L CA 1.286 56.034 54.840 -0.152 0.000 0.766 205 L CB -0.625 41.306 42.059 -0.214 0.000 0.931 205 L HN 0.665 nan 8.230 nan 0.000 0.452 206 E N 0.439 120.614 120.200 -0.042 0.000 2.401 206 E HA -0.287 4.084 4.350 0.035 0.000 0.199 206 E C 1.647 178.251 176.600 0.006 0.000 1.023 206 E CA 1.204 57.598 56.400 -0.010 0.000 0.859 206 E CB -0.153 29.541 29.700 -0.010 0.000 0.780 206 E HN 0.467 nan 8.360 nan 0.000 0.523 207 E N 0.756 120.967 120.200 0.018 0.000 2.435 207 E HA 0.047 4.417 4.350 0.035 0.000 0.195 207 E C 1.154 177.770 176.600 0.026 0.000 1.029 207 E CA 0.793 57.224 56.400 0.053 0.000 0.865 207 E CB 0.219 30.008 29.700 0.148 0.000 0.833 207 E HN 0.344 nan 8.360 nan 0.000 0.510 208 A N -0.110 122.707 122.820 -0.006 0.000 2.589 208 A HA 0.338 4.678 4.320 0.035 0.000 0.283 208 A C 0.461 178.042 177.584 -0.005 0.000 1.187 208 A CA 0.302 52.332 52.037 -0.011 0.000 0.957 208 A CB -0.456 18.523 19.000 -0.034 0.000 1.175 208 A HN 0.412 nan 8.150 nan 0.000 0.532 209 N N -1.382 117.318 118.700 -0.001 0.000 2.805 209 N HA -0.199 4.562 4.740 0.035 0.000 0.216 209 N C -0.307 175.204 175.510 0.001 0.000 0.930 209 N CA 1.063 54.115 53.050 0.003 0.000 1.376 209 N CB -1.587 36.903 38.487 0.004 0.000 0.939 209 N HN 0.476 nan 8.380 nan 0.000 0.583 210 L N 3.548 124.770 121.223 -0.003 0.000 2.706 210 L HA 0.022 4.383 4.340 0.035 0.000 0.282 210 L C -1.677 175.194 176.870 0.001 0.000 1.219 210 L CA -0.547 54.293 54.840 -0.001 0.000 0.935 210 L CB -0.505 41.553 42.059 -0.001 0.000 1.204 210 L HN 0.117 nan 8.230 nan 0.000 0.491 211 P HA -0.082 nan 4.420 nan 0.000 0.271 211 P C -0.445 176.859 177.300 0.008 0.000 1.226 211 P CA -0.335 62.768 63.100 0.005 0.000 0.765 211 P CB 0.573 32.257 31.700 -0.027 0.000 0.835 212 F N 4.611 124.514 119.950 -0.078 0.000 2.571 212 F HA 0.047 4.594 4.527 0.033 0.000 0.390 212 F C 0.568 176.319 175.800 -0.082 0.000 1.043 212 F CA -0.333 57.625 58.000 -0.070 0.000 1.164 212 F CB -0.320 38.662 39.000 -0.031 0.000 1.049 212 F HN 0.248 nan 8.300 nan 0.000 0.552 213 N N 5.781 124.028 118.700 -0.755 0.000 2.521 213 N HA -0.016 4.745 4.740 0.035 0.000 0.236 213 N C 0.545 175.402 175.510 -1.088 0.000 1.067 213 N CA 0.032 52.540 53.050 -0.903 0.000 0.939 213 N CB 0.296 38.046 38.487 -1.228 0.000 1.201 213 N HN 0.874 nan 8.380 nan 0.000 0.511 214 E N 2.031 121.613 120.200 -1.030 0.000 2.482 214 E HA -0.089 4.281 4.350 0.035 0.000 0.200 214 E C 0.125 176.601 176.600 -0.207 0.000 1.147 214 E CA 0.649 56.676 56.400 -0.621 0.000 0.912 214 E CB 0.318 29.881 29.700 -0.228 0.000 0.938 214 E HN 0.622 nan 8.360 nan 0.000 0.519 215 Q N -1.538 118.148 119.800 -0.190 0.000 2.113 215 Q HA 0.164 4.524 4.340 0.035 0.000 0.225 215 Q C 0.552 176.735 176.000 0.304 0.000 0.786 215 Q CA -0.259 55.570 55.803 0.044 0.000 0.989 215 Q CB 0.621 29.366 28.738 0.011 0.000 1.174 215 Q HN 0.320 nan 8.270 nan 0.000 0.470 216 F N 0.180 120.111 119.950 -0.031 0.000 2.727 216 F HA 0.192 4.741 4.527 0.037 0.000 0.302 216 F C 0.313 176.129 175.800 0.026 0.000 1.097 216 F CA -0.314 57.703 58.000 0.028 0.000 1.330 216 F CB 1.323 40.383 39.000 0.101 0.000 1.084 216 F HN -0.188 nan 8.300 nan 0.000 0.578 217 V N 1.756 121.800 119.914 0.217 0.000 2.270 217 V HA 0.419 4.560 4.120 0.035 0.000 0.263 217 V C 0.298 176.401 176.094 0.015 0.000 1.066 217 V CA -0.666 61.697 62.300 0.104 0.000 0.857 217 V CB 0.325 32.289 31.823 0.235 0.000 1.099 217 V HN 0.150 nan 8.190 nan 0.000 0.476 218 A N 3.780 126.552 122.820 -0.081 0.000 2.310 218 A HA 0.642 4.982 4.320 0.035 0.000 0.299 218 A C 0.120 177.572 177.584 -0.220 0.000 1.147 218 A CA -0.475 51.495 52.037 -0.113 0.000 0.818 218 A CB 0.615 19.560 19.000 -0.092 0.000 1.096 218 A HN 0.792 nan 8.150 nan 0.000 0.495 219 E N 2.272 122.353 120.200 -0.198 0.000 2.121 219 E HA 0.473 4.844 4.350 0.035 0.000 0.255 219 E C 0.504 176.962 176.600 -0.236 0.000 0.906 219 E CA -0.337 55.928 56.400 -0.226 0.000 0.745 219 E CB 0.559 30.158 29.700 -0.169 0.000 1.155 219 E HN 0.800 nan 8.360 nan 0.000 0.424 220 G N 2.720 111.350 108.800 -0.284 0.000 2.630 220 G HA2 0.201 4.182 3.960 0.035 0.000 0.223 220 G HA3 0.201 4.182 3.960 0.035 0.000 0.223 220 G C -0.146 174.548 174.900 -0.344 0.000 1.434 220 G CA -0.048 44.892 45.100 -0.267 0.000 1.057 220 G HN 0.679 nan 8.290 nan 0.000 0.570 221 D N -4.048 116.138 120.400 -0.357 0.000 2.783 221 D HA 0.133 4.794 4.640 0.035 0.000 0.306 221 D C -0.118 175.948 176.300 -0.389 0.000 1.633 221 D CA -0.604 53.110 54.000 -0.476 0.000 0.796 221 D CB -0.402 40.263 40.800 -0.226 0.000 1.230 221 D HN 0.342 nan 8.370 nan 0.000 0.441 222 Y N -1.305 118.963 120.300 -0.053 0.000 4.894 222 Y HA -0.296 4.275 4.550 0.035 0.000 0.270 222 Y C 0.689 176.590 175.900 0.002 0.000 0.930 222 Y CA 0.660 58.741 58.100 -0.032 0.000 1.814 222 Y CB -2.593 35.864 38.460 -0.005 0.000 1.235 222 Y HN 0.128 nan 8.280 nan 0.000 0.480 223 T N 0.562 115.177 114.554 0.101 0.000 2.860 223 T HA 0.111 4.481 4.350 0.035 0.000 0.299 223 T C 0.957 175.720 174.700 0.105 0.000 1.045 223 T CA 0.250 62.413 62.100 0.105 0.000 1.071 223 T CB 0.895 69.800 68.868 0.061 0.000 0.985 223 T HN 0.309 nan 8.240 nan 0.000 0.537 224 Y N 1.043 121.353 120.300 0.018 0.000 2.373 224 Y HA -0.085 4.484 4.550 0.032 0.000 0.293 224 Y C 1.868 177.768 175.900 -0.000 0.000 1.129 224 Y CA 1.401 59.504 58.100 0.004 0.000 1.226 224 Y CB 0.074 38.542 38.460 0.013 0.000 1.000 224 Y HN 0.631 nan 8.280 nan 0.000 0.549 225 D N -0.823 119.640 120.400 0.105 0.000 2.162 225 D HA -0.133 4.528 4.640 0.035 0.000 0.205 225 D C 2.345 178.612 176.300 -0.055 0.000 0.964 225 D CA 1.530 55.545 54.000 0.025 0.000 0.847 225 D CB -0.385 40.464 40.800 0.081 0.000 0.988 225 D HN 0.459 nan 8.370 nan 0.000 0.480 226 S N 0.386 116.058 115.700 -0.047 0.000 2.440 226 S HA -0.075 4.416 4.470 0.035 0.000 0.238 226 S C 2.070 176.601 174.600 -0.115 0.000 1.010 226 S CA 1.316 59.468 58.200 -0.081 0.000 0.972 226 S CB -0.539 62.606 63.200 -0.092 0.000 0.774 226 S HN 0.240 nan 8.310 nan 0.000 0.501 227 G N 0.879 109.596 108.800 -0.139 0.000 2.492 227 G HA2 0.144 4.125 3.960 0.035 0.000 0.214 227 G HA3 0.144 4.125 3.960 0.035 0.000 0.214 227 G C 1.243 176.032 174.900 -0.184 0.000 1.147 227 G CA 0.363 45.361 45.100 -0.169 0.000 0.809 227 G HN 0.415 nan 8.290 nan 0.000 0.533 228 L N 0.743 121.836 121.223 -0.216 0.000 1.994 228 L HA 0.033 4.394 4.340 0.035 0.000 0.208 228 L C 2.640 179.454 176.870 -0.095 0.000 1.071 228 L CA 1.675 56.408 54.840 -0.178 0.000 0.745 228 L CB -0.454 41.507 42.059 -0.164 0.000 0.892 228 L HN 0.250 nan 8.230 nan 0.000 0.431 229 E N -1.206 118.950 120.200 -0.074 0.000 2.409 229 E HA -0.135 4.236 4.350 0.035 0.000 0.198 229 E C 2.033 178.614 176.600 -0.031 0.000 1.024 229 E CA 0.621 56.996 56.400 -0.041 0.000 0.861 229 E CB -0.058 29.617 29.700 -0.041 0.000 0.788 229 E HN 0.547 nan 8.360 nan 0.000 0.521 230 A N 0.903 123.685 122.820 -0.063 0.000 1.930 230 A HA -0.059 4.281 4.320 0.035 0.000 0.215 230 A C 2.057 179.627 177.584 -0.024 0.000 1.176 230 A CA 0.495 52.501 52.037 -0.053 0.000 0.632 230 A CB -0.267 18.669 19.000 -0.107 0.000 0.819 230 A HN 0.282 nan 8.150 nan 0.000 0.445 231 L N -0.923 120.268 121.223 -0.054 0.000 2.313 231 L HA -0.072 4.289 4.340 0.035 0.000 0.214 231 L C 2.326 179.173 176.870 -0.038 0.000 1.119 231 L CA 1.070 55.876 54.840 -0.057 0.000 0.809 231 L CB -0.177 41.839 42.059 -0.071 0.000 0.933 231 L HN 0.427 nan 8.230 nan 0.000 0.449 232 Q N -1.372 118.420 119.800 -0.015 0.000 2.187 232 Q HA -0.221 4.140 4.340 0.035 0.000 0.199 232 Q C 1.870 177.879 176.000 0.015 0.000 0.957 232 Q CA 1.423 57.224 55.803 -0.004 0.000 0.857 232 Q CB -0.069 28.671 28.738 0.004 0.000 0.929 232 Q HN 0.643 nan 8.270 nan 0.000 0.453 233 H N 0.607 119.649 119.070 -0.046 0.000 2.363 233 H HA -0.010 4.566 4.556 0.034 0.000 0.301 233 H C 1.768 177.077 175.328 -0.031 0.000 1.074 233 H CA 1.251 57.278 56.048 -0.036 0.000 1.354 233 H CB -0.067 29.670 29.762 -0.040 0.000 1.397 233 H HN 0.090 nan 8.280 nan 0.000 0.516 234 L N -0.352 120.779 121.223 -0.153 0.000 2.046 234 L HA -0.108 4.253 4.340 0.035 0.000 0.208 234 L C 1.345 178.108 176.870 -0.178 0.000 1.077 234 L CA 0.832 55.551 54.840 -0.202 0.000 0.747 234 L CB -0.240 41.737 42.059 -0.136 0.000 0.896 234 L HN 0.373 nan 8.230 nan 0.000 0.432 235 M N -0.878 118.647 119.600 -0.124 0.000 2.752 235 M HA 0.041 4.542 4.480 0.035 0.000 0.216 235 M C 1.208 177.459 176.300 -0.082 0.000 1.261 235 M CA 0.558 55.803 55.300 -0.091 0.000 1.020 235 M CB -0.537 32.024 32.600 -0.065 0.000 1.686 235 M HN 0.063 nan 8.290 nan 0.000 0.447 236 S N -0.486 115.141 115.700 -0.121 0.000 2.599 236 S HA 0.263 4.753 4.470 0.035 0.000 0.236 236 S C 0.709 175.254 174.600 -0.091 0.000 1.077 236 S CA -0.278 57.861 58.200 -0.102 0.000 0.906 236 S CB 0.534 63.657 63.200 -0.128 0.000 0.804 236 S HN 0.314 nan 8.310 nan 0.000 0.497 237 L N 2.725 123.877 121.223 -0.118 0.000 2.468 237 L HA 0.144 4.504 4.340 0.035 0.000 0.253 237 L C 1.476 178.335 176.870 -0.019 0.000 1.237 237 L CA 0.442 55.246 54.840 -0.060 0.000 0.823 237 L CB 0.177 42.217 42.059 -0.032 0.000 1.124 237 L HN 0.047 nan 8.230 nan 0.000 0.504 238 D N 0.117 120.517 120.400 0.000 0.000 2.085 238 D HA -0.087 4.574 4.640 0.035 0.000 0.199 238 D C 0.541 176.862 176.300 0.035 0.000 0.981 238 D CA 1.376 55.382 54.000 0.010 0.000 0.834 238 D CB -0.001 40.803 40.800 0.006 0.000 0.992 238 D HN 0.415 nan 8.370 nan 0.000 0.457 239 K N 2.551 122.991 120.400 0.065 0.000 2.449 239 K HA 0.061 4.402 4.320 0.035 0.000 0.237 239 K C -0.058 176.680 176.600 0.231 0.000 1.265 239 K CA -0.050 56.315 56.287 0.130 0.000 1.193 239 K CB -0.083 32.482 32.500 0.107 0.000 1.515 239 K HN 0.229 nan 8.250 nan 0.000 0.259 240 K N 0.780 121.240 120.400 0.100 0.000 2.368 240 K HA 0.181 4.522 4.320 0.035 0.000 0.282 240 K C -2.579 173.983 176.600 -0.063 0.000 1.035 240 K CA -1.807 54.481 56.287 0.002 0.000 0.973 240 K CB 0.000 32.479 32.500 -0.035 0.000 0.957 240 K HN -0.058 nan 8.250 nan 0.000 0.474 241 P HA -0.101 nan 4.420 nan 0.000 0.266 241 P C 0.632 177.831 177.300 -0.167 0.000 1.193 241 P CA 0.053 62.860 63.100 -0.488 0.000 0.770 241 P CB 0.683 31.904 31.700 -0.799 0.000 0.836 242 T N -0.706 113.817 114.554 -0.052 0.000 3.009 242 T HA 0.370 4.741 4.350 0.035 0.000 0.258 242 T C 0.558 175.259 174.700 0.003 0.000 1.063 242 T CA 0.494 62.649 62.100 0.092 0.000 1.139 242 T CB 0.024 69.073 68.868 0.302 0.000 0.890 242 T HN 0.503 nan 8.240 nan 0.000 0.471 243 A N 1.142 123.826 122.820 -0.227 0.000 2.549 243 A HA 0.740 5.081 4.320 0.035 0.000 0.297 243 A C -1.090 176.345 177.584 -0.249 0.000 1.061 243 A CA -1.257 50.532 52.037 -0.415 0.000 0.690 243 A CB 1.206 19.530 19.000 -1.127 0.000 1.287 243 A HN 0.641 nan 8.150 nan 0.000 0.402 244 I N -0.277 120.188 120.570 -0.174 0.000 2.545 244 I HA 0.769 4.960 4.170 0.035 0.000 0.292 244 I C -1.290 174.812 176.117 -0.026 0.000 1.040 244 I CA -1.049 60.190 61.300 -0.102 0.000 1.068 244 I CB 1.845 39.775 38.000 -0.118 0.000 1.251 244 I HN 0.509 nan 8.210 nan 0.000 0.424 245 L N 4.353 125.613 121.223 0.062 0.000 2.298 245 L HA 0.528 4.889 4.340 0.035 0.000 0.284 245 L C -0.079 176.900 176.870 0.181 0.000 1.013 245 L CA 0.197 55.132 54.840 0.158 0.000 0.824 245 L CB 1.610 43.820 42.059 0.252 0.000 1.221 245 L HN 0.794 nan 8.230 nan 0.000 0.418 246 S N 3.494 119.262 115.700 0.114 0.000 2.525 246 S HA 0.602 5.093 4.470 0.035 0.000 0.278 246 S C 1.339 176.013 174.600 0.123 0.000 1.234 246 S CA -0.031 58.190 58.200 0.035 0.000 1.058 246 S CB 1.478 64.680 63.200 0.004 0.000 0.983 246 S HN 0.909 nan 8.310 nan 0.000 0.495 247 A N 3.757 126.569 122.820 -0.012 0.000 2.024 247 A HA 0.161 4.502 4.320 0.035 0.000 0.220 247 A C 1.308 178.917 177.584 0.042 0.000 1.164 247 A CA 1.716 53.763 52.037 0.016 0.000 0.643 247 A CB -0.879 18.059 19.000 -0.103 0.000 0.806 247 A HN 1.114 nan 8.150 nan 0.000 0.451 248 T N -6.218 108.394 114.554 0.096 0.000 2.681 248 T HA 0.464 4.835 4.350 0.035 0.000 0.296 248 T C -0.171 174.578 174.700 0.083 0.000 1.157 248 T CA -0.015 62.142 62.100 0.095 0.000 1.025 248 T CB 0.893 69.771 68.868 0.016 0.000 1.441 248 T HN -0.087 nan 8.240 nan 0.000 0.504 249 D N -0.028 120.400 120.400 0.047 0.000 2.162 249 D HA 0.036 4.697 4.640 0.035 0.000 0.203 249 D C 1.721 178.045 176.300 0.039 0.000 0.967 249 D CA 1.002 55.024 54.000 0.037 0.000 0.840 249 D CB -0.051 40.765 40.800 0.027 0.000 0.972 249 D HN 0.791 nan 8.370 nan 0.000 0.482 250 E N -0.279 119.955 120.200 0.058 0.000 2.204 250 E HA -0.073 4.297 4.350 0.035 0.000 0.194 250 E C 1.895 178.530 176.600 0.058 0.000 0.989 250 E CA 0.610 57.069 56.400 0.099 0.000 0.824 250 E CB 0.123 29.898 29.700 0.125 0.000 0.756 250 E HN 0.187 nan 8.360 nan 0.000 0.477 251 M N -0.600 119.013 119.600 0.022 0.000 2.388 251 M HA 0.048 4.549 4.480 0.035 0.000 0.265 251 M C 2.307 178.555 176.300 -0.087 0.000 1.088 251 M CA 0.744 56.015 55.300 -0.049 0.000 1.134 251 M CB 0.163 32.733 32.600 -0.050 0.000 1.384 251 M HN 0.165 nan 8.290 nan 0.000 0.447 252 A N 0.679 123.472 122.820 -0.045 0.000 1.873 252 A HA -0.125 4.216 4.320 0.035 0.000 0.215 252 A C 1.982 179.504 177.584 -0.103 0.000 1.186 252 A CA 1.351 53.357 52.037 -0.051 0.000 0.616 252 A CB -0.699 18.298 19.000 -0.005 0.000 0.823 252 A HN 0.342 nan 8.150 nan 0.000 0.442 253 L N -0.024 121.136 121.223 -0.106 0.000 2.046 253 L HA -0.078 4.283 4.340 0.035 0.000 0.208 253 L C 2.754 179.384 176.870 -0.400 0.000 1.077 253 L CA 1.826 56.546 54.840 -0.200 0.000 0.747 253 L CB -0.920 41.109 42.059 -0.051 0.000 0.896 253 L HN 0.418 nan 8.230 nan 0.000 0.432 254 G N -0.614 107.891 108.800 -0.491 0.000 2.442 254 G HA2 -0.255 3.726 3.960 0.035 0.000 0.219 254 G HA3 -0.255 3.726 3.960 0.035 0.000 0.219 254 G C 1.682 176.352 174.900 -0.382 0.000 1.141 254 G CA 1.059 45.694 45.100 -0.775 0.000 0.763 254 G HN 0.372 nan 8.290 nan 0.000 0.554 255 I N 0.601 121.028 120.570 -0.239 0.000 2.202 255 I HA -0.125 4.066 4.170 0.035 0.000 0.242 255 I C 2.579 178.644 176.117 -0.087 0.000 1.091 255 I CA 0.465 61.680 61.300 -0.141 0.000 1.368 255 I CB -0.151 37.782 38.000 -0.111 0.000 1.058 255 I HN 0.057 nan 8.210 nan 0.000 0.410 256 I N 0.613 121.133 120.570 -0.084 0.000 2.118 256 I HA -0.352 3.839 4.170 0.035 0.000 0.241 256 I C 2.519 178.703 176.117 0.112 0.000 1.070 256 I CA 2.065 63.366 61.300 0.001 0.000 1.327 256 I CB -1.738 36.261 38.000 -0.002 0.000 1.034 256 I HN 0.379 nan 8.210 nan 0.000 0.405 257 H N 0.235 119.284 119.070 -0.034 0.000 2.389 257 H HA -0.045 4.534 4.556 0.038 0.000 0.299 257 H C 2.230 177.537 175.328 -0.034 0.000 1.081 257 H CA 0.883 56.925 56.048 -0.010 0.000 1.345 257 H CB 0.179 29.967 29.762 0.042 0.000 1.393 257 H HN 0.356 nan 8.280 nan 0.000 0.520 258 A N 1.276 124.122 122.820 0.044 0.000 1.940 258 A HA -0.161 4.180 4.320 0.035 0.000 0.219 258 A C 2.533 180.118 177.584 0.001 0.000 1.176 258 A CA 1.433 53.466 52.037 -0.005 0.000 0.631 258 A CB -0.708 18.257 19.000 -0.058 0.000 0.814 258 A HN 0.473 nan 8.150 nan 0.000 0.446 259 A N -0.524 122.299 122.820 0.005 0.000 1.854 259 A HA -0.157 4.183 4.320 0.035 0.000 0.214 259 A C 2.081 179.672 177.584 0.012 0.000 1.192 259 A CA 1.423 53.461 52.037 0.001 0.000 0.611 259 A CB -0.631 18.368 19.000 -0.002 0.000 0.832 259 A HN 0.622 nan 8.150 nan 0.000 0.442 260 Q N -0.390 119.427 119.800 0.029 0.000 2.234 260 Q HA -0.199 4.162 4.340 0.035 0.000 0.206 260 Q C 0.989 176.992 176.000 0.005 0.000 0.980 260 Q CA 1.388 57.202 55.803 0.018 0.000 0.869 260 Q CB -0.297 28.454 28.738 0.022 0.000 0.912 260 Q HN 0.549 nan 8.270 nan 0.000 0.436 261 D N 0.472 120.878 120.400 0.010 0.000 2.348 261 D HA -0.073 4.588 4.640 0.035 0.000 0.216 261 D C 0.749 177.050 176.300 0.002 0.000 0.970 261 D CA 0.882 54.885 54.000 0.005 0.000 0.889 261 D CB 0.180 40.988 40.800 0.014 0.000 0.912 261 D HN 0.271 nan 8.370 nan 0.000 0.524 262 Q N -1.128 118.673 119.800 0.000 0.000 2.175 262 Q HA 0.329 4.690 4.340 0.035 0.000 0.225 262 Q C 0.993 176.991 176.000 -0.003 0.000 0.837 262 Q CA 0.127 55.928 55.803 -0.003 0.000 1.032 262 Q CB 1.237 29.971 28.738 -0.007 0.000 1.137 262 Q HN 0.207 nan 8.270 nan 0.000 0.483 263 G N 0.914 109.713 108.800 -0.001 0.000 2.284 263 G HA2 -0.310 3.670 3.960 0.035 0.000 0.261 263 G HA3 -0.310 3.670 3.960 0.035 0.000 0.261 263 G C 0.387 175.288 174.900 0.001 0.000 0.997 263 G CA 0.067 45.166 45.100 -0.001 0.000 0.621 263 G HN 0.334 nan 8.290 nan 0.000 0.534 264 L N 1.170 122.393 121.223 0.001 0.000 2.529 264 L HA 0.406 4.767 4.340 0.035 0.000 0.287 264 L C 0.608 177.483 176.870 0.009 0.000 1.241 264 L CA 0.460 55.301 54.840 0.003 0.000 0.857 264 L CB 0.407 42.465 42.059 -0.001 0.000 1.113 264 L HN 0.191 nan 8.230 nan 0.000 0.504 265 S N 2.536 118.242 115.700 0.011 0.000 2.532 265 S HA 0.675 5.166 4.470 0.035 0.000 0.301 265 S C -0.376 174.237 174.600 0.021 0.000 1.083 265 S CA -0.618 57.592 58.200 0.016 0.000 1.025 265 S CB 2.073 65.281 63.200 0.013 0.000 1.056 265 S HN 0.280 nan 8.310 nan 0.000 0.494 266 I N 3.930 124.516 120.570 0.027 0.000 2.474 266 I HA 0.360 4.551 4.170 0.035 0.000 0.294 266 I C -1.772 174.363 176.117 0.030 0.000 1.005 266 I CA -2.385 58.933 61.300 0.030 0.000 1.113 266 I CB 1.718 39.740 38.000 0.036 0.000 1.289 266 I HN 0.437 nan 8.210 nan 0.000 0.436 267 P HA 0.068 nan 4.420 nan 0.000 0.262 267 P C 0.648 177.972 177.300 0.039 0.000 1.304 267 P CA 0.225 63.347 63.100 0.036 0.000 0.859 267 P CB 0.537 32.262 31.700 0.042 0.000 1.310 268 E N 1.670 121.887 120.200 0.029 0.000 2.055 268 E HA -0.242 4.129 4.350 0.035 0.000 0.209 268 E C 1.125 177.742 176.600 0.028 0.000 1.036 268 E CA 1.813 58.228 56.400 0.024 0.000 0.849 268 E CB -1.255 28.455 29.700 0.017 0.000 0.767 268 E HN 0.374 nan 8.360 nan 0.000 0.461 269 D N 0.307 120.722 120.400 0.025 0.000 2.085 269 D HA 0.033 4.694 4.640 0.035 0.000 0.199 269 D C 0.286 176.609 176.300 0.037 0.000 0.981 269 D CA 0.860 54.874 54.000 0.023 0.000 0.834 269 D CB 0.101 40.908 40.800 0.012 0.000 0.992 269 D HN -0.019 nan 8.370 nan 0.000 0.457 270 L N -0.316 120.927 121.223 0.033 0.000 2.327 270 L HA 0.439 4.800 4.340 0.035 0.000 0.258 270 L C -1.274 175.617 176.870 0.036 0.000 1.024 270 L CA -0.799 54.060 54.840 0.032 0.000 0.825 270 L CB 1.975 44.023 42.059 -0.019 0.000 1.386 270 L HN -0.280 nan 8.230 nan 0.000 0.417 271 D N 0.915 121.318 120.400 0.004 0.000 2.425 271 D HA 0.655 5.316 4.640 0.035 0.000 0.240 271 D C -0.930 175.324 176.300 -0.076 0.000 1.080 271 D CA -0.017 53.978 54.000 -0.008 0.000 0.836 271 D CB 1.352 42.198 40.800 0.076 0.000 1.125 271 D HN 0.136 nan 8.370 nan 0.000 0.525 272 I N 2.433 122.985 120.570 -0.031 0.000 2.525 272 I HA 0.508 4.699 4.170 0.035 0.000 0.301 272 I C -0.344 175.772 176.117 -0.001 0.000 0.992 272 I CA -0.574 60.709 61.300 -0.027 0.000 1.162 272 I CB 1.552 39.538 38.000 -0.024 0.000 1.332 272 I HN 0.282 nan 8.210 nan 0.000 0.458 273 I N 3.776 124.357 120.570 0.019 0.000 2.534 273 I HA 0.462 4.653 4.170 0.035 0.000 0.286 273 I C 0.312 176.480 176.117 0.085 0.000 1.094 273 I CA -0.412 60.915 61.300 0.045 0.000 1.055 273 I CB 1.769 39.802 38.000 0.054 0.000 1.225 273 I HN 0.692 nan 8.210 nan 0.000 0.435 274 G N 4.321 113.164 108.800 0.072 0.000 2.525 274 G HA2 0.639 4.619 3.960 0.035 0.000 0.287 274 G HA3 0.639 4.619 3.960 0.035 0.000 0.287 274 G C -1.408 173.600 174.900 0.179 0.000 1.350 274 G CA -0.119 45.047 45.100 0.111 0.000 1.039 274 G HN 0.372 nan 8.290 nan 0.000 0.513 275 F N -1.691 118.262 119.950 0.006 0.000 2.629 275 F HA 0.411 4.955 4.527 0.027 0.000 0.316 275 F C 0.520 176.277 175.800 -0.071 0.000 1.081 275 F CA -0.127 57.872 58.000 -0.002 0.000 0.954 275 F CB 2.188 41.204 39.000 0.026 0.000 1.337 275 F HN 0.615 nan 8.300 nan 0.000 0.474 276 D N 0.615 121.012 120.400 -0.005 0.000 2.466 276 D HA -0.304 4.357 4.640 0.035 0.000 0.184 276 D C 0.207 176.482 176.300 -0.041 0.000 1.519 276 D CA 1.745 55.720 54.000 -0.042 0.000 1.769 276 D CB -1.041 39.630 40.800 -0.214 0.000 1.391 276 D HN 0.744 nan 8.370 nan 0.000 0.515 277 N N 0.489 119.161 118.700 -0.046 0.000 2.746 277 N HA -0.183 4.578 4.740 0.035 0.000 0.250 277 N C -0.293 175.229 175.510 0.021 0.000 1.055 277 N CA 1.694 54.730 53.050 -0.023 0.000 0.699 277 N CB -0.952 37.508 38.487 -0.045 0.000 0.919 277 N HN 0.688 nan 8.380 nan 0.000 0.548 278 T N -2.999 111.576 114.554 0.034 0.000 2.824 278 T HA 0.350 4.721 4.350 0.035 0.000 0.277 278 T C 1.364 176.090 174.700 0.043 0.000 0.975 278 T CA -0.195 61.941 62.100 0.060 0.000 0.966 278 T CB 1.184 70.096 68.868 0.074 0.000 1.054 278 T HN 0.353 nan 8.240 nan 0.000 0.533 279 R N -0.427 120.101 120.500 0.046 0.000 2.185 279 R HA -0.060 4.301 4.340 0.035 0.000 0.247 279 R C 2.273 178.592 176.300 0.031 0.000 1.159 279 R CA 1.373 57.493 56.100 0.034 0.000 0.988 279 R CB -0.813 29.508 30.300 0.034 0.000 0.871 279 R HN 0.664 nan 8.270 nan 0.000 0.458 280 L N 0.091 121.335 121.223 0.036 0.000 2.012 280 L HA -0.158 4.203 4.340 0.035 0.000 0.210 280 L C 1.479 178.366 176.870 0.028 0.000 1.073 280 L CA 1.436 56.296 54.840 0.034 0.000 0.748 280 L CB -0.444 41.639 42.059 0.041 0.000 0.891 280 L HN 0.238 nan 8.230 nan 0.000 0.431 281 S N -0.493 115.221 115.700 0.023 0.000 3.593 281 S HA 0.151 4.642 4.470 0.035 0.000 0.224 281 S C 0.470 175.080 174.600 0.015 0.000 1.333 281 S CA -0.021 58.189 58.200 0.016 0.000 1.164 281 S CB 0.294 63.500 63.200 0.009 0.000 1.281 281 S HN 0.332 nan 8.310 nan 0.000 0.457 282 L N -0.433 120.803 121.223 0.021 0.000 5.014 282 L HA 0.454 4.815 4.340 0.035 0.000 0.507 282 L C 0.304 177.190 176.870 0.025 0.000 0.848 282 L CA 0.722 55.574 54.840 0.019 0.000 2.035 282 L CB -0.122 41.945 42.059 0.015 0.000 1.926 282 L HN 0.467 nan 8.230 nan 0.000 0.609 283 M N 0.518 120.137 119.600 0.031 0.000 2.869 283 M HA 0.468 4.969 4.480 0.035 0.000 0.338 283 M C -0.889 175.444 176.300 0.056 0.000 1.227 283 M CA -0.081 55.242 55.300 0.037 0.000 0.946 283 M CB 0.670 33.289 32.600 0.032 0.000 1.299 283 M HN -0.064 nan 8.290 nan 0.000 0.518 284 V N -1.161 118.789 119.914 0.060 0.000 3.102 284 V HA 0.608 4.748 4.120 0.035 0.000 0.312 284 V C -0.745 175.403 176.094 0.091 0.000 1.135 284 V CA -1.039 61.319 62.300 0.097 0.000 1.022 284 V CB 2.591 34.458 31.823 0.074 0.000 1.056 284 V HN 0.273 nan 8.190 nan 0.000 0.436 285 R N 2.769 123.345 120.500 0.127 0.000 2.422 285 R HA 0.602 4.963 4.340 0.035 0.000 0.307 285 R C -2.685 173.678 176.300 0.106 0.000 1.004 285 R CA -1.330 54.824 56.100 0.089 0.000 0.882 285 R CB 1.655 31.995 30.300 0.066 0.000 1.164 285 R HN 0.686 nan 8.270 nan 0.000 0.489 286 P HA 0.149 nan 4.420 nan 0.000 0.279 286 P C -0.997 176.333 177.300 0.050 0.000 1.276 286 P CA -0.584 62.549 63.100 0.054 0.000 0.801 286 P CB 0.867 32.592 31.700 0.042 0.000 1.127 287 Q N 0.011 119.833 119.800 0.036 0.000 2.313 287 Q HA 0.244 4.604 4.340 0.035 0.000 0.266 287 Q C -0.172 175.841 176.000 0.021 0.000 0.989 287 Q CA -0.523 55.296 55.803 0.028 0.000 0.890 287 Q CB 0.312 29.062 28.738 0.021 0.000 1.200 287 Q HN 0.277 nan 8.270 nan 0.000 0.396 288 L N 2.277 123.509 121.223 0.016 0.000 2.410 288 L HA 0.109 4.470 4.340 0.035 0.000 0.273 288 L C -0.491 176.382 176.870 0.006 0.000 1.144 288 L CA 0.737 55.582 54.840 0.009 0.000 0.863 288 L CB 0.841 42.903 42.059 0.005 0.000 1.140 288 L HN 0.512 nan 8.230 nan 0.000 0.463 289 S N 3.158 118.862 115.700 0.006 0.000 2.584 289 S HA 0.692 5.182 4.470 0.035 0.000 0.273 289 S C -0.085 174.513 174.600 -0.004 0.000 1.311 289 S CA -0.385 57.816 58.200 0.001 0.000 1.034 289 S CB 0.863 64.068 63.200 0.008 0.000 0.939 289 S HN 0.836 nan 8.310 nan 0.000 0.513 290 T N 1.136 115.673 114.554 -0.028 0.000 2.840 290 T HA 0.249 4.619 4.350 0.035 0.000 0.317 290 T C -1.048 173.571 174.700 -0.135 0.000 1.401 290 T CA -0.626 61.438 62.100 -0.061 0.000 1.028 290 T CB 1.081 69.912 68.868 -0.061 0.000 1.317 290 T HN 0.293 nan 8.240 nan 0.000 0.495 291 V N 2.782 122.532 119.914 -0.273 0.000 2.370 291 V HA 0.176 4.317 4.120 0.035 0.000 0.257 291 V C 0.573 176.396 176.094 -0.452 0.000 1.064 291 V CA -0.558 61.502 62.300 -0.400 0.000 0.975 291 V CB 0.344 31.733 31.823 -0.724 0.000 1.067 291 V HN 0.717 nan 8.190 nan 0.000 0.485 292 V N 5.602 125.379 119.914 -0.228 0.000 2.509 292 V HA 0.021 4.162 4.120 0.035 0.000 0.297 292 V C 0.409 176.429 176.094 -0.122 0.000 1.014 292 V CA 0.428 62.640 62.300 -0.146 0.000 1.127 292 V CB 0.537 32.312 31.823 -0.080 0.000 0.925 292 V HN 1.008 nan 8.190 nan 0.000 0.480 293 Q N 8.349 128.106 119.800 -0.071 0.000 2.327 293 Q HA 0.357 4.718 4.340 0.035 0.000 0.270 293 Q C -2.385 173.677 176.000 0.103 0.000 1.022 293 Q CA -2.046 53.776 55.803 0.032 0.000 0.773 293 Q CB 2.368 31.171 28.738 0.108 0.000 1.251 293 Q HN 0.559 nan 8.270 nan 0.000 0.457 294 P HA -0.017 nan 4.420 nan 0.000 0.235 294 P C 0.211 177.601 177.300 0.151 0.000 1.720 294 P CA 0.121 63.287 63.100 0.110 0.000 1.003 294 P CB 0.260 32.012 31.700 0.087 0.000 1.968 295 T N 0.116 114.788 114.554 0.196 0.000 2.597 295 T HA -0.268 4.103 4.350 0.035 0.000 0.267 295 T C 1.383 176.148 174.700 0.108 0.000 1.053 295 T CA 1.672 63.876 62.100 0.173 0.000 1.165 295 T CB -1.205 67.794 68.868 0.219 0.000 0.863 295 T HN 0.267 nan 8.240 nan 0.000 0.427 296 Y N 2.122 122.427 120.300 0.009 0.000 2.114 296 Y HA -0.264 4.303 4.550 0.029 0.000 0.282 296 Y C 2.077 177.978 175.900 0.002 0.000 1.165 296 Y CA 2.016 60.113 58.100 -0.004 0.000 1.148 296 Y CB -0.458 38.007 38.460 0.008 0.000 0.972 296 Y HN 0.280 nan 8.280 nan 0.000 0.504 297 D N 0.194 120.759 120.400 0.274 0.000 2.149 297 D HA -0.217 4.444 4.640 0.035 0.000 0.198 297 D C 2.147 178.482 176.300 0.059 0.000 0.990 297 D CA 1.893 55.994 54.000 0.169 0.000 0.839 297 D CB -0.314 40.569 40.800 0.138 0.000 0.948 297 D HN 0.453 nan 8.370 nan 0.000 0.460 298 I N 0.657 121.257 120.570 0.050 0.000 2.226 298 I HA -0.177 4.014 4.170 0.035 0.000 0.245 298 I C 2.483 178.581 176.117 -0.032 0.000 1.100 298 I CA 1.426 62.740 61.300 0.024 0.000 1.374 298 I CB -0.529 37.505 38.000 0.056 0.000 1.057 298 I HN 0.094 nan 8.210 nan 0.000 0.413 299 G N 0.268 109.013 108.800 -0.092 0.000 2.394 299 G HA2 -0.139 3.842 3.960 0.035 0.000 0.214 299 G HA3 -0.139 3.842 3.960 0.035 0.000 0.214 299 G C 1.885 176.682 174.900 -0.173 0.000 1.176 299 G CA 0.700 45.711 45.100 -0.148 0.000 0.786 299 G HN 0.465 nan 8.290 nan 0.000 0.533 300 A N 0.188 122.868 122.820 -0.233 0.000 1.908 300 A HA 0.043 4.384 4.320 0.035 0.000 0.218 300 A C 2.603 180.137 177.584 -0.083 0.000 1.181 300 A CA 1.900 53.822 52.037 -0.192 0.000 0.627 300 A CB -0.682 18.212 19.000 -0.177 0.000 0.818 300 A HN 0.250 nan 8.150 nan 0.000 0.445 301 V N -0.236 119.651 119.914 -0.046 0.000 2.270 301 V HA -0.236 3.905 4.120 0.035 0.000 0.245 301 V C 3.084 179.145 176.094 -0.056 0.000 1.043 301 V CA 1.905 64.188 62.300 -0.027 0.000 1.014 301 V CB -1.290 30.533 31.823 -0.000 0.000 0.645 301 V HN 0.636 nan 8.190 nan 0.000 0.447 302 A N -0.300 122.484 122.820 -0.059 0.000 1.884 302 A HA -0.352 3.988 4.320 0.035 0.000 0.219 302 A C 2.192 179.711 177.584 -0.109 0.000 1.197 302 A CA 2.841 54.836 52.037 -0.069 0.000 0.637 302 A CB -0.648 18.316 19.000 -0.060 0.000 0.827 302 A HN 0.499 nan 8.150 nan 0.000 0.450 303 M N -0.941 118.583 119.600 -0.127 0.000 2.175 303 M HA -0.074 4.427 4.480 0.035 0.000 0.264 303 M C 1.955 178.127 176.300 -0.214 0.000 1.063 303 M CA 1.989 57.189 55.300 -0.166 0.000 1.119 303 M CB -0.452 32.062 32.600 -0.145 0.000 1.377 303 M HN 0.372 nan 8.290 nan 0.000 0.415 304 R N 0.209 120.600 120.500 -0.182 0.000 2.070 304 R HA -0.127 4.234 4.340 0.035 0.000 0.232 304 R C 2.013 178.179 176.300 -0.224 0.000 1.138 304 R CA 1.970 57.925 56.100 -0.242 0.000 0.936 304 R CB -1.398 28.829 30.300 -0.122 0.000 0.839 304 R HN 0.460 nan 8.270 nan 0.000 0.429 305 L N 0.488 121.628 121.223 -0.137 0.000 2.043 305 L HA -0.128 4.233 4.340 0.035 0.000 0.212 305 L C 2.059 178.847 176.870 -0.136 0.000 1.075 305 L CA 1.828 56.606 54.840 -0.103 0.000 0.752 305 L CB -0.939 41.084 42.059 -0.060 0.000 0.891 305 L HN 0.414 nan 8.230 nan 0.000 0.432 306 L N -0.817 120.303 121.223 -0.171 0.000 2.012 306 L HA -0.206 4.154 4.340 0.035 0.000 0.210 306 L C 2.345 179.074 176.870 -0.234 0.000 1.073 306 L CA 2.574 57.294 54.840 -0.200 0.000 0.748 306 L CB -1.183 40.740 42.059 -0.228 0.000 0.891 306 L HN 0.403 nan 8.230 nan 0.000 0.431 307 T N -0.434 113.939 114.554 -0.302 0.000 2.737 307 T HA -0.243 4.127 4.350 0.035 0.000 0.269 307 T C 1.816 176.414 174.700 -0.170 0.000 1.040 307 T CA 1.942 63.856 62.100 -0.309 0.000 1.142 307 T CB -0.278 68.274 68.868 -0.527 0.000 0.861 307 T HN 0.410 nan 8.240 nan 0.000 0.456 308 K N 0.473 120.782 120.400 -0.152 0.000 1.973 308 K HA 0.000 4.341 4.320 0.035 0.000 0.210 308 K C 2.161 178.726 176.600 -0.059 0.000 1.045 308 K CA 0.947 57.188 56.287 -0.077 0.000 0.937 308 K CB -0.460 32.006 32.500 -0.058 0.000 0.721 308 K HN 0.100 nan 8.250 nan 0.000 0.438 309 L N 1.224 122.399 121.223 -0.079 0.000 2.051 309 L HA -0.202 4.159 4.340 0.035 0.000 0.214 309 L C 2.317 179.146 176.870 -0.067 0.000 1.076 309 L CA 1.758 56.551 54.840 -0.080 0.000 0.758 309 L CB -0.807 41.181 42.059 -0.119 0.000 0.890 309 L HN 0.297 nan 8.230 nan 0.000 0.433 310 M N -1.367 118.184 119.600 -0.081 0.000 2.358 310 M HA -0.171 4.330 4.480 0.035 0.000 0.264 310 M C 1.190 177.492 176.300 0.004 0.000 1.064 310 M CA 1.207 56.477 55.300 -0.050 0.000 1.093 310 M CB -0.471 32.077 32.600 -0.086 0.000 1.401 310 M HN 0.307 nan 8.290 nan 0.000 0.440 311 N N 0.590 119.293 118.700 0.004 0.000 2.251 311 N HA 0.058 4.819 4.740 0.035 0.000 0.217 311 N C -0.022 175.498 175.510 0.016 0.000 1.124 311 N CA 0.117 53.184 53.050 0.029 0.000 0.843 311 N CB 0.103 38.617 38.487 0.045 0.000 1.024 311 N HN 0.082 nan 8.380 nan 0.000 0.501 312 K N -0.522 119.879 120.400 0.001 0.000 3.456 312 K HA -0.296 4.045 4.320 0.035 0.000 0.313 312 K C -0.728 175.878 176.600 0.009 0.000 1.252 312 K CA 1.528 57.816 56.287 0.002 0.000 0.991 312 K CB -1.312 31.192 32.500 0.007 0.000 1.259 312 K HN 0.680 nan 8.250 nan 0.000 0.420 313 E N 2.869 123.076 120.200 0.012 0.000 2.452 313 E HA 0.076 4.447 4.350 0.035 0.000 0.261 313 E C -2.053 174.559 176.600 0.021 0.000 0.987 313 E CA -1.446 54.965 56.400 0.018 0.000 0.926 313 E CB -0.100 29.613 29.700 0.021 0.000 0.934 313 E HN 0.052 nan 8.360 nan 0.000 0.452 314 P HA -0.078 nan 4.420 nan 0.000 0.265 314 P C -0.653 176.671 177.300 0.040 0.000 1.187 314 P CA -0.016 63.105 63.100 0.035 0.000 0.766 314 P CB 0.677 32.392 31.700 0.026 0.000 0.820 315 V N 2.933 122.886 119.914 0.065 0.000 2.532 315 V HA 0.162 4.303 4.120 0.035 0.000 0.294 315 V C 0.272 176.393 176.094 0.045 0.000 1.036 315 V CA -0.696 61.644 62.300 0.067 0.000 0.876 315 V CB 1.399 33.282 31.823 0.100 0.000 1.012 315 V HN 0.593 nan 8.190 nan 0.000 0.432 316 E N 4.915 125.115 120.200 0.000 0.000 2.351 316 E HA 0.235 4.606 4.350 0.035 0.000 0.266 316 E C -0.373 176.180 176.600 -0.078 0.000 1.031 316 E CA 0.249 56.620 56.400 -0.048 0.000 0.911 316 E CB 0.334 30.016 29.700 -0.029 0.000 0.986 316 E HN 0.708 nan 8.360 nan 0.000 0.446 317 E N 2.864 122.950 120.200 -0.191 0.000 7.490 317 E HA -0.222 4.148 4.350 0.035 0.000 0.427 317 E C -0.253 176.287 176.600 -0.101 0.000 0.456 317 E CA 0.188 56.469 56.400 -0.198 0.000 0.812 317 E CB -0.226 29.424 29.700 -0.083 0.000 0.952 317 E HN 0.695 nan 8.360 nan 0.000 0.270 318 H N 1.257 120.324 119.070 -0.005 0.000 2.431 318 H HA 0.134 4.710 4.556 0.034 0.000 0.295 318 H C 1.105 176.430 175.328 -0.004 0.000 1.038 318 H CA 0.548 56.590 56.048 -0.009 0.000 1.360 318 H CB 0.340 30.097 29.762 -0.008 0.000 1.433 318 H HN 0.326 nan 8.280 nan 0.000 0.536 319 I N 2.651 123.289 120.570 0.114 0.000 2.396 319 I HA 0.052 4.243 4.170 0.035 0.000 0.289 319 I C 0.172 176.314 176.117 0.042 0.000 1.056 319 I CA -0.043 61.300 61.300 0.071 0.000 1.365 319 I CB 0.947 38.981 38.000 0.056 0.000 1.407 319 I HN -0.209 nan 8.210 nan 0.000 0.509 320 V N 6.646 126.583 119.914 0.039 0.000 2.628 320 V HA 0.396 4.537 4.120 0.035 0.000 0.306 320 V C -0.008 176.098 176.094 0.019 0.000 1.045 320 V CA -0.726 61.589 62.300 0.025 0.000 0.905 320 V CB 2.388 34.224 31.823 0.023 0.000 0.997 320 V HN 0.746 nan 8.190 nan 0.000 0.436 321 E N 3.890 124.096 120.200 0.010 0.000 2.218 321 E HA 0.557 4.927 4.350 0.035 0.000 0.263 321 E C -1.553 175.049 176.600 0.003 0.000 0.879 321 E CA -0.587 55.811 56.400 -0.004 0.000 0.762 321 E CB 1.555 31.247 29.700 -0.013 0.000 1.166 321 E HN 0.602 nan 8.360 nan 0.000 0.415 322 L N 5.604 126.826 121.223 -0.000 0.000 2.357 322 L HA 0.490 4.851 4.340 0.035 0.000 0.273 322 L C -1.889 175.003 176.870 0.036 0.000 1.080 322 L CA -2.118 52.734 54.840 0.019 0.000 0.803 322 L CB 1.166 43.241 42.059 0.027 0.000 1.174 322 L HN 0.505 nan 8.230 nan 0.000 0.443 323 P HA 0.082 nan 4.420 nan 0.000 0.271 323 P C -1.353 176.027 177.300 0.132 0.000 1.216 323 P CA 0.103 63.263 63.100 0.100 0.000 0.771 323 P CB 0.584 32.313 31.700 0.049 0.000 0.864 324 H N 2.666 121.713 119.070 -0.037 0.000 2.710 324 H HA 0.751 5.326 4.556 0.032 0.000 0.361 324 H C -0.263 175.036 175.328 -0.048 0.000 1.175 324 H CA -0.995 55.020 56.048 -0.055 0.000 1.206 324 H CB 1.895 31.613 29.762 -0.074 0.000 1.750 324 H HN 0.501 nan 8.280 nan 0.000 0.553 325 R N 0.795 121.164 120.500 -0.218 0.000 2.766 325 R HA 0.657 5.018 4.340 0.035 0.000 0.270 325 R C -1.058 175.140 176.300 -0.169 0.000 1.035 325 R CA -1.000 54.949 56.100 -0.253 0.000 0.911 325 R CB 1.443 31.655 30.300 -0.147 0.000 1.243 325 R HN 0.443 nan 8.270 nan 0.000 0.460 326 I N 0.834 121.326 120.570 -0.130 0.000 2.406 326 I HA 0.308 4.498 4.170 0.035 0.000 0.290 326 I C -0.795 175.283 176.117 -0.065 0.000 0.999 326 I CA -0.768 60.479 61.300 -0.089 0.000 1.124 326 I CB 1.984 39.949 38.000 -0.058 0.000 1.289 326 I HN 0.616 nan 8.210 nan 0.000 0.441 327 E N 7.134 127.299 120.200 -0.059 0.000 2.145 327 E HA 0.495 4.866 4.350 0.035 0.000 0.262 327 E C -1.605 174.979 176.600 -0.026 0.000 0.883 327 E CA -0.508 55.868 56.400 -0.040 0.000 0.748 327 E CB 1.005 30.681 29.700 -0.040 0.000 1.140 327 E HN 0.365 nan 8.360 nan 0.000 0.417 328 L N 4.739 125.953 121.223 -0.015 0.000 2.312 328 L HA 0.528 4.889 4.340 0.035 0.000 0.281 328 L C 1.440 178.309 176.870 -0.001 0.000 1.070 328 L CA -0.159 54.678 54.840 -0.004 0.000 0.805 328 L CB 1.147 43.208 42.059 0.003 0.000 1.174 328 L HN 0.575 nan 8.230 nan 0.000 0.434 329 R N 1.341 121.843 120.500 0.004 0.000 2.081 329 R HA 0.358 4.719 4.340 0.035 0.000 0.158 329 R C 0.440 176.747 176.300 0.012 0.000 1.886 329 R CA -0.207 55.897 56.100 0.007 0.000 1.479 329 R CB 0.193 30.498 30.300 0.008 0.000 1.254 329 R HN 0.391 nan 8.270 nan 0.000 0.475 330 K N 0.164 120.574 120.400 0.017 0.000 2.603 330 K HA 0.114 4.455 4.320 0.035 0.000 0.216 330 K C 1.157 177.772 176.600 0.025 0.000 1.562 330 K CA 0.404 56.703 56.287 0.021 0.000 1.012 330 K CB 1.155 33.669 32.500 0.023 0.000 1.280 330 K HN 0.173 nan 8.250 nan 0.000 0.620 331 S N 1.147 116.861 115.700 0.023 0.000 2.720 331 S HA 0.002 4.493 4.470 0.035 0.000 0.222 331 S C 0.677 175.294 174.600 0.028 0.000 0.958 331 S CA 0.126 58.340 58.200 0.023 0.000 0.943 331 S CB -0.645 62.564 63.200 0.015 0.000 0.779 331 S HN 0.237 nan 8.310 nan 0.000 0.526 332 T N -1.447 113.128 114.554 0.035 0.000 2.933 332 T HA 0.518 4.888 4.350 0.035 0.000 0.305 332 T C -0.699 174.031 174.700 0.050 0.000 1.092 332 T CA -1.069 61.062 62.100 0.053 0.000 1.008 332 T CB 1.751 70.649 68.868 0.050 0.000 1.102 332 T HN 0.150 nan 8.240 nan 0.000 0.469 333 K N 0.000 120.438 120.400 0.063 0.000 2.780 333 K HA 0.000 4.341 4.320 0.035 0.000 0.191 333 K CA 0.000 56.311 56.287 0.039 0.000 0.838 333 K CB 0.000 32.520 32.500 0.033 0.000 1.064 333 K HN 0.000 nan 8.250 nan 0.000 0.543