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 2ob1_1_B DATA FIRST_RESID 10 DATA SEQUENCE YDALSCKLAA ISVGYLPSSG LQRLSVDLSK KYTEWHRSYL ITLKKFSRRA DATA SEQUENCE FGKVDKAMRS SFPVMNYGTY LRTVGIDAAI LEFLVANEKV QVVNLGCGSD DATA SEQUENCE LRMLPLLQMF PHLAYVDIDY NESVELKNSI LRESEILRIS LGLSKEDTAK DATA SEQUENCE SPFLIDQGRY KLAACDLNDI TETTRLLDVC TKREIPTIVI SECLLCYMHN DATA SEQUENCE NESQLLINTI MSKFSHGLWI SYDPIGGSQP NDRFGAIMQS NLKESRNLEM DATA SEQUENCE PTLMTYNSKE KYASRWSAAP NVIVNDMWEI FNAQIPESER KRLRSLQFLD DATA SEQUENCE ELEELKVMQT HYILMKAQW 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 10 Y HA 0.000 nan 4.550 nan 0.000 0.201 10 Y C 0.000 175.936 175.900 0.060 0.000 1.272 10 Y CA 0.000 58.142 58.100 0.070 0.000 1.940 10 Y CB 0.000 38.509 38.460 0.082 0.000 1.050 11 D N 0.733 121.344 120.400 0.352 0.000 2.084 11 D HA -0.125 4.515 4.640 0.000 0.000 0.194 11 D C 2.153 178.540 176.300 0.144 0.000 0.990 11 D CA 2.714 56.812 54.000 0.163 0.000 0.826 11 D CB -0.268 40.580 40.800 0.080 0.000 0.971 11 D HN 0.648 nan 8.370 nan 0.000 0.453 12 A N 0.056 122.855 122.820 -0.036 0.000 1.883 12 A HA -0.169 4.151 4.320 0.000 0.000 0.217 12 A C 2.154 179.884 177.584 0.244 0.000 1.186 12 A CA 1.515 53.566 52.037 0.022 0.000 0.624 12 A CB -1.007 17.895 19.000 -0.164 0.000 0.822 12 A HN 0.378 nan 8.150 nan 0.000 0.444 13 L N 0.895 122.454 121.223 0.560 0.000 2.046 13 L HA -0.163 4.177 4.340 0.000 0.000 0.208 13 L C 2.809 179.769 176.870 0.150 0.000 1.077 13 L CA 2.891 57.897 54.840 0.277 0.000 0.747 13 L CB -0.721 41.411 42.059 0.122 0.000 0.896 13 L HN 0.535 nan 8.230 nan 0.000 0.432 14 S N -2.159 113.631 115.700 0.150 0.000 2.368 14 S HA -0.222 4.249 4.470 0.000 0.000 0.225 14 S C 2.142 176.759 174.600 0.029 0.000 1.030 14 S CA 1.181 59.420 58.200 0.064 0.000 0.999 14 S CB -1.591 61.642 63.200 0.056 0.000 0.844 14 S HN 0.557 nan 8.310 nan 0.000 0.459 15 C N 1.808 121.129 119.300 0.034 0.000 2.429 15 C HA 0.088 4.548 4.460 0.000 0.000 0.277 15 C C 2.855 177.829 174.990 -0.026 0.000 1.262 15 C CA 1.185 60.192 59.018 -0.018 0.000 1.733 15 C CB -0.978 26.750 27.740 -0.019 0.000 2.010 15 C HN 0.699 nan 8.230 nan 0.000 0.483 16 K N 1.333 121.734 120.400 0.002 0.000 2.026 16 K HA -0.079 4.241 4.320 0.000 0.000 0.208 16 K C 1.752 178.322 176.600 -0.050 0.000 1.048 16 K CA 1.726 57.997 56.287 -0.027 0.000 0.929 16 K CB -0.712 31.782 32.500 -0.010 0.000 0.713 16 K HN 0.481 nan 8.250 nan 0.000 0.439 17 L N -0.003 121.212 121.223 -0.013 0.000 2.093 17 L HA -0.078 4.262 4.340 0.000 0.000 0.208 17 L C 2.507 179.360 176.870 -0.029 0.000 1.085 17 L CA 1.135 55.972 54.840 -0.006 0.000 0.755 17 L CB -0.737 41.345 42.059 0.038 0.000 0.904 17 L HN 0.269 nan 8.230 nan 0.000 0.435 18 A N 0.418 123.210 122.820 -0.046 0.000 1.908 18 A HA -0.198 4.123 4.320 0.000 0.000 0.218 18 A C 2.544 180.049 177.584 -0.131 0.000 1.181 18 A CA 1.919 53.906 52.037 -0.084 0.000 0.627 18 A CB -0.694 18.246 19.000 -0.099 0.000 0.818 18 A HN 0.401 nan 8.150 nan 0.000 0.445 19 A N -0.457 122.292 122.820 -0.117 0.000 1.969 19 A HA 0.013 4.333 4.320 0.000 0.000 0.218 19 A C 2.090 179.633 177.584 -0.068 0.000 1.169 19 A CA 1.376 53.335 52.037 -0.130 0.000 0.635 19 A CB -0.527 18.464 19.000 -0.014 0.000 0.810 19 A HN 0.501 nan 8.150 nan 0.000 0.445 20 I N 0.611 121.163 120.570 -0.031 0.000 2.286 20 I HA -0.229 3.941 4.170 0.000 0.000 0.245 20 I C 2.878 178.991 176.117 -0.006 0.000 1.104 20 I CA 1.458 62.766 61.300 0.012 0.000 1.397 20 I CB -0.261 37.743 38.000 0.007 0.000 1.072 20 I HN 0.476 nan 8.210 nan 0.000 0.417 21 S N 0.375 116.057 115.700 -0.030 0.000 2.383 21 S HA -0.126 4.344 4.470 0.000 0.000 0.229 21 S C 1.839 176.407 174.600 -0.053 0.000 1.030 21 S CA 1.157 59.341 58.200 -0.027 0.000 1.002 21 S CB -0.907 62.277 63.200 -0.026 0.000 0.829 21 S HN 0.261 nan 8.310 nan 0.000 0.467 22 V N 1.386 121.226 119.914 -0.123 0.000 3.306 22 V HA 0.314 4.434 4.120 0.000 0.000 0.264 22 V C 1.992 178.032 176.094 -0.089 0.000 1.149 22 V CA 0.765 62.961 62.300 -0.173 0.000 1.143 22 V CB -0.910 30.672 31.823 -0.402 0.000 0.767 22 V HN 0.820 nan 8.190 nan 0.000 0.476 23 G N -1.065 107.718 108.800 -0.029 0.000 2.175 23 G HA2 -0.343 3.617 3.960 0.000 0.000 0.244 23 G HA3 -0.343 3.617 3.960 0.000 0.000 0.244 23 G C 0.682 175.666 174.900 0.140 0.000 0.982 23 G CA 0.470 45.602 45.100 0.053 0.000 0.641 23 G HN 0.487 nan 8.290 nan 0.000 0.527 24 Y N -0.034 120.210 120.300 -0.093 0.000 2.207 24 Y HA 0.131 4.681 4.550 0.000 0.000 0.287 24 Y C 1.732 177.647 175.900 0.026 0.000 1.156 24 Y CA 0.711 58.723 58.100 -0.146 0.000 1.182 24 Y CB 0.041 38.364 38.460 -0.228 0.000 0.979 24 Y HN 0.225 nan 8.280 nan 0.000 0.521 25 L N 0.568 121.909 121.223 0.196 0.000 2.333 25 L HA 0.374 4.714 4.340 0.000 0.000 0.269 25 L C -2.350 174.547 176.870 0.044 0.000 1.010 25 L CA -2.438 52.452 54.840 0.084 0.000 0.818 25 L CB 1.718 43.842 42.059 0.108 0.000 1.306 25 L HN -0.255 nan 8.230 nan 0.000 0.430 26 P HA 0.033 nan 4.420 nan 0.000 0.274 26 P C -0.902 176.295 177.300 -0.172 0.000 1.246 26 P CA -0.412 62.438 63.100 -0.415 0.000 0.795 26 P CB 1.344 32.662 31.700 -0.636 0.000 1.006 27 S N 0.207 115.803 115.700 -0.172 0.000 2.532 27 S HA 0.224 4.694 4.470 0.000 0.000 0.318 27 S C 1.308 175.848 174.600 -0.100 0.000 1.083 27 S CA -0.336 57.832 58.200 -0.053 0.000 1.131 27 S CB -0.345 62.879 63.200 0.041 0.000 0.973 27 S HN 0.398 nan 8.310 nan 0.000 0.468 28 S N 4.094 119.745 115.700 -0.082 0.000 2.399 28 S HA -0.026 4.444 4.470 0.000 0.000 0.231 28 S C 1.973 176.541 174.600 -0.053 0.000 1.022 28 S CA 0.983 59.137 58.200 -0.077 0.000 0.983 28 S CB -0.960 62.204 63.200 -0.059 0.000 0.803 28 S HN 0.801 nan 8.310 nan 0.000 0.480 29 G N 2.216 110.993 108.800 -0.039 0.000 2.453 29 G HA2 -0.026 3.934 3.960 0.000 0.000 0.215 29 G HA3 -0.026 3.934 3.960 0.000 0.000 0.215 29 G C 1.427 176.308 174.900 -0.031 0.000 1.201 29 G CA 0.925 46.008 45.100 -0.029 0.000 0.784 29 G HN 0.497 nan 8.290 nan 0.000 0.545 30 L N -0.236 120.963 121.223 -0.041 0.000 2.179 30 L HA 0.056 4.396 4.340 0.000 0.000 0.208 30 L C 2.831 179.666 176.870 -0.059 0.000 1.096 30 L CA 0.616 55.423 54.840 -0.054 0.000 0.779 30 L CB -0.223 41.787 42.059 -0.083 0.000 0.922 30 L HN 0.256 nan 8.230 nan 0.000 0.443 31 Q N 0.215 119.969 119.800 -0.078 0.000 2.444 31 Q HA 0.062 4.402 4.340 0.000 0.000 0.206 31 Q C -0.078 175.915 176.000 -0.012 0.000 0.948 31 Q CA -0.151 55.614 55.803 -0.063 0.000 0.946 31 Q CB 0.317 28.968 28.738 -0.146 0.000 1.027 31 Q HN 0.267 nan 8.270 nan 0.000 0.513 32 R N 0.413 120.905 120.500 -0.014 0.000 3.416 32 R HA -0.183 4.157 4.340 0.000 0.000 0.263 32 R C -0.897 175.400 176.300 -0.004 0.000 1.053 32 R CA 0.310 56.413 56.100 0.004 0.000 0.705 32 R CB -2.334 27.994 30.300 0.047 0.000 1.124 32 R HN 0.262 nan 8.270 nan 0.000 0.444 33 L N 0.787 121.993 121.223 -0.028 0.000 2.334 33 L HA 0.282 4.622 4.340 0.000 0.000 0.277 33 L C 1.344 178.194 176.870 -0.035 0.000 1.075 33 L CA -0.432 54.393 54.840 -0.026 0.000 0.804 33 L CB 1.651 43.677 42.059 -0.055 0.000 1.174 33 L HN 0.234 nan 8.230 nan 0.000 0.438 34 S N 1.553 117.234 115.700 -0.031 0.000 2.617 34 S HA 0.159 4.629 4.470 0.000 0.000 0.259 34 S C 1.278 175.853 174.600 -0.041 0.000 1.301 34 S CA -0.844 57.334 58.200 -0.037 0.000 0.984 34 S CB 1.175 64.353 63.200 -0.038 0.000 0.954 34 S HN 0.331 nan 8.310 nan 0.000 0.572 35 V N 1.320 121.210 119.914 -0.041 0.000 2.250 35 V HA -0.229 3.891 4.120 0.000 0.000 0.250 35 V C 2.294 178.355 176.094 -0.055 0.000 1.060 35 V CA 2.562 64.836 62.300 -0.043 0.000 1.030 35 V CB -1.141 30.659 31.823 -0.037 0.000 0.643 35 V HN 0.847 nan 8.190 nan 0.000 0.445 36 D N -0.201 120.164 120.400 -0.058 0.000 2.117 36 D HA -0.083 4.557 4.640 0.000 0.000 0.198 36 D C 2.088 178.319 176.300 -0.116 0.000 0.982 36 D CA 1.086 55.038 54.000 -0.080 0.000 0.828 36 D CB -0.311 40.451 40.800 -0.063 0.000 0.967 36 D HN 0.346 nan 8.370 nan 0.000 0.464 37 L N 0.453 121.629 121.223 -0.078 0.000 2.201 37 L HA -0.089 4.251 4.340 0.000 0.000 0.212 37 L C 2.327 179.162 176.870 -0.058 0.000 1.105 37 L CA 0.590 55.386 54.840 -0.073 0.000 0.775 37 L CB -0.193 41.888 42.059 0.037 0.000 0.913 37 L HN -0.060 nan 8.230 nan 0.000 0.440 38 S N -0.226 115.442 115.700 -0.053 0.000 2.368 38 S HA -0.204 4.266 4.470 0.000 0.000 0.224 38 S C 1.975 176.558 174.600 -0.028 0.000 1.029 38 S CA 1.278 59.451 58.200 -0.044 0.000 0.988 38 S CB -0.089 63.076 63.200 -0.058 0.000 0.838 38 S HN 0.326 nan 8.310 nan 0.000 0.462 39 K N 1.213 121.565 120.400 -0.080 0.000 2.002 39 K HA -0.089 4.231 4.320 0.000 0.000 0.209 39 K C 1.962 178.440 176.600 -0.205 0.000 1.048 39 K CA 1.062 57.285 56.287 -0.106 0.000 0.930 39 K CB -0.023 32.409 32.500 -0.113 0.000 0.714 39 K HN 0.028 nan 8.250 nan 0.000 0.438 40 K N -0.025 120.138 120.400 -0.395 0.000 2.147 40 K HA -0.185 4.135 4.320 0.000 0.000 0.205 40 K C 2.039 178.141 176.600 -0.830 0.000 1.049 40 K CA 1.188 56.916 56.287 -0.932 0.000 0.936 40 K CB -0.471 31.119 32.500 -1.516 0.000 0.722 40 K HN 0.323 nan 8.250 nan 0.000 0.446 41 Y N 2.279 122.344 120.300 -0.392 0.000 2.081 41 Y HA -0.296 4.255 4.550 0.000 0.000 0.280 41 Y C 2.309 178.323 175.900 0.191 0.000 1.163 41 Y CA 2.286 60.437 58.100 0.085 0.000 1.135 41 Y CB -0.384 38.138 38.460 0.103 0.000 0.970 41 Y HN 0.029 nan 8.280 nan 0.000 0.498 42 T N 0.177 114.872 114.554 0.235 0.000 2.708 42 T HA -0.186 4.164 4.350 0.000 0.000 0.266 42 T C 1.586 176.334 174.700 0.080 0.000 1.037 42 T CA 1.781 63.975 62.100 0.157 0.000 1.146 42 T CB -0.268 68.662 68.868 0.103 0.000 0.865 42 T HN 0.460 nan 8.240 nan 0.000 0.435 43 E N -0.093 120.083 120.200 -0.041 0.000 2.077 43 E HA -0.129 4.221 4.350 0.000 0.000 0.193 43 E C 2.158 178.782 176.600 0.041 0.000 0.989 43 E CA 0.995 57.359 56.400 -0.060 0.000 0.800 43 E CB -0.076 29.509 29.700 -0.192 0.000 0.746 43 E HN 0.524 nan 8.360 nan 0.000 0.452 44 W N 0.545 121.836 121.300 -0.015 0.000 2.355 44 W HA -0.124 4.537 4.660 0.000 0.000 0.309 44 W C 2.100 178.540 176.519 -0.132 0.000 1.206 44 W CA 1.234 58.516 57.345 -0.106 0.000 1.284 44 W CB -1.176 28.150 29.460 -0.224 0.000 1.145 44 W HN 0.322 nan 8.180 nan 0.000 0.502 45 H N -0.872 118.273 119.070 0.125 0.000 2.353 45 H HA -0.101 4.455 4.556 0.000 0.000 0.300 45 H C 2.305 177.705 175.328 0.120 0.000 1.090 45 H CA 2.402 58.477 56.048 0.045 0.000 1.327 45 H CB -0.311 29.393 29.762 -0.097 0.000 1.383 45 H HN -0.054 nan 8.280 nan 0.000 0.508 46 R N 0.044 120.669 120.500 0.208 0.000 2.083 46 R HA -0.178 4.162 4.340 0.000 0.000 0.237 46 R C 2.520 178.915 176.300 0.157 0.000 1.137 46 R CA 1.646 57.842 56.100 0.160 0.000 0.951 46 R CB -0.385 29.980 30.300 0.108 0.000 0.851 46 R HN 0.239 nan 8.270 nan 0.000 0.434 47 S N -0.573 115.217 115.700 0.149 0.000 2.370 47 S HA -0.215 4.256 4.470 0.000 0.000 0.226 47 S C 1.750 176.428 174.600 0.130 0.000 1.033 47 S CA 1.319 59.594 58.200 0.126 0.000 1.011 47 S CB -0.441 62.839 63.200 0.133 0.000 0.852 47 S HN 0.544 nan 8.310 nan 0.000 0.457 48 Y N 1.268 121.594 120.300 0.042 0.000 2.128 48 Y HA -0.134 4.416 4.550 0.000 0.000 0.284 48 Y C 2.126 178.068 175.900 0.070 0.000 1.154 48 Y CA 1.907 60.017 58.100 0.017 0.000 1.149 48 Y CB -0.472 37.960 38.460 -0.047 0.000 0.976 48 Y HN 0.339 nan 8.280 nan 0.000 0.505 49 L N 0.278 121.684 121.223 0.305 0.000 2.017 49 L HA -0.219 4.122 4.340 0.000 0.000 0.208 49 L C 2.164 179.182 176.870 0.247 0.000 1.073 49 L CA 1.830 56.846 54.840 0.294 0.000 0.745 49 L CB -0.830 41.400 42.059 0.284 0.000 0.894 49 L HN 0.336 nan 8.230 nan 0.000 0.432 50 I N -1.019 119.641 120.570 0.150 0.000 2.208 50 I HA -0.313 3.857 4.170 0.000 0.000 0.245 50 I C 2.119 178.222 176.117 -0.022 0.000 1.097 50 I CA 1.785 63.107 61.300 0.036 0.000 1.363 50 I CB -0.605 37.411 38.000 0.026 0.000 1.051 50 I HN 0.307 nan 8.210 nan 0.000 0.413 51 T N 0.957 115.508 114.554 -0.005 0.000 2.857 51 T HA -0.110 4.240 4.350 0.000 0.000 0.266 51 T C 1.840 176.576 174.700 0.060 0.000 1.048 51 T CA 0.780 62.880 62.100 0.001 0.000 1.139 51 T CB -0.266 68.585 68.868 -0.029 0.000 0.874 51 T HN 0.161 nan 8.240 nan 0.000 0.455 52 L N 1.890 123.109 121.223 -0.006 0.000 2.013 52 L HA -0.099 4.241 4.340 0.000 0.000 0.212 52 L C 2.331 179.275 176.870 0.123 0.000 1.073 52 L CA 1.916 56.796 54.840 0.066 0.000 0.753 52 L CB -0.566 41.562 42.059 0.115 0.000 0.890 52 L HN 0.086 nan 8.230 nan 0.000 0.432 53 K N -0.475 119.953 120.400 0.046 0.000 2.103 53 K HA -0.276 4.044 4.320 0.000 0.000 0.207 53 K C 2.333 178.829 176.600 -0.175 0.000 1.048 53 K CA 1.834 58.008 56.287 -0.189 0.000 0.930 53 K CB -0.182 31.854 32.500 -0.774 0.000 0.716 53 K HN 0.364 nan 8.250 nan 0.000 0.444 54 K N -0.407 119.886 120.400 -0.180 0.000 2.063 54 K HA -0.160 4.160 4.320 0.000 0.000 0.208 54 K C 1.751 178.115 176.600 -0.394 0.000 1.048 54 K CA 1.670 57.772 56.287 -0.308 0.000 0.928 54 K CB -0.085 32.180 32.500 -0.391 0.000 0.713 54 K HN 0.103 nan 8.250 nan 0.000 0.442 55 F N -0.605 119.299 119.950 -0.076 0.000 2.473 55 F HA 0.123 4.650 4.527 0.000 0.000 0.294 55 F C 0.774 176.557 175.800 -0.028 0.000 1.103 55 F CA 0.073 58.039 58.000 -0.056 0.000 1.442 55 F CB 0.746 39.702 39.000 -0.073 0.000 1.097 55 F HN -0.180 nan 8.300 nan 0.000 0.547 56 S N -0.175 115.607 115.700 0.136 0.000 2.609 56 S HA 0.231 4.701 4.470 0.000 0.000 0.250 56 S C 0.721 175.390 174.600 0.115 0.000 1.112 56 S CA -0.780 57.486 58.200 0.111 0.000 1.102 56 S CB 0.656 63.928 63.200 0.120 0.000 1.124 56 S HN 0.183 nan 8.310 nan 0.000 0.460 57 R N 3.509 124.054 120.500 0.075 0.000 2.091 57 R HA -0.100 4.240 4.340 0.000 0.000 0.238 57 R C 2.133 178.526 176.300 0.156 0.000 1.136 57 R CA 1.760 57.921 56.100 0.102 0.000 0.959 57 R CB -0.268 30.061 30.300 0.048 0.000 0.856 57 R HN 0.737 nan 8.270 nan 0.000 0.437 58 R N -0.036 120.529 120.500 0.110 0.000 2.082 58 R HA -0.156 4.184 4.340 0.000 0.000 0.234 58 R C 2.209 178.573 176.300 0.107 0.000 1.136 58 R CA 1.995 58.153 56.100 0.097 0.000 0.935 58 R CB -0.440 29.904 30.300 0.074 0.000 0.842 58 R HN 0.308 nan 8.270 nan 0.000 0.430 59 A N 0.216 123.104 122.820 0.112 0.000 1.902 59 A HA -0.196 4.124 4.320 0.000 0.000 0.217 59 A C 2.057 179.710 177.584 0.116 0.000 1.181 59 A CA 1.426 53.523 52.037 0.099 0.000 0.623 59 A CB -0.843 18.208 19.000 0.085 0.000 0.818 59 A HN 0.581 nan 8.150 nan 0.000 0.443 60 F N 1.216 121.187 119.950 0.034 0.000 2.134 60 F HA -0.045 4.482 4.527 0.000 0.000 0.299 60 F C 2.286 178.109 175.800 0.039 0.000 1.097 60 F CA 1.615 59.636 58.000 0.036 0.000 1.264 60 F CB -0.710 38.306 39.000 0.027 0.000 1.001 60 F HN 0.202 nan 8.300 nan 0.000 0.479 61 G N 0.613 109.481 108.800 0.114 0.000 2.440 61 G HA2 -0.282 3.678 3.960 0.000 0.000 0.218 61 G HA3 -0.282 3.678 3.960 0.000 0.000 0.218 61 G C 1.742 176.599 174.900 -0.073 0.000 1.154 61 G CA 1.004 46.110 45.100 0.010 0.000 0.767 61 G HN 0.359 nan 8.290 nan 0.000 0.552 62 K N -0.008 120.377 120.400 -0.025 0.000 2.057 62 K HA -0.004 4.316 4.320 0.000 0.000 0.207 62 K C 2.594 179.163 176.600 -0.051 0.000 1.049 62 K CA 1.096 57.377 56.287 -0.011 0.000 0.931 62 K CB -0.375 32.147 32.500 0.035 0.000 0.714 62 K HN 0.259 nan 8.250 nan 0.000 0.440 63 V N 1.755 121.607 119.914 -0.104 0.000 2.307 63 V HA -0.238 3.883 4.120 0.000 0.000 0.245 63 V C 2.066 178.026 176.094 -0.222 0.000 1.045 63 V CA 2.151 64.378 62.300 -0.121 0.000 1.024 63 V CB -0.509 31.255 31.823 -0.099 0.000 0.651 63 V HN 0.353 nan 8.190 nan 0.000 0.449 64 D N -0.033 120.084 120.400 -0.472 0.000 2.123 64 D HA -0.236 4.404 4.640 0.000 0.000 0.196 64 D C 2.200 178.380 176.300 -0.201 0.000 0.992 64 D CA 1.666 55.383 54.000 -0.473 0.000 0.833 64 D CB -0.109 40.203 40.800 -0.812 0.000 0.954 64 D HN 0.383 nan 8.370 nan 0.000 0.455 65 K N -0.139 120.176 120.400 -0.143 0.000 1.984 65 K HA -0.122 4.198 4.320 0.000 0.000 0.209 65 K C 2.140 178.725 176.600 -0.025 0.000 1.046 65 K CA 1.265 57.520 56.287 -0.054 0.000 0.934 65 K CB -0.327 32.158 32.500 -0.025 0.000 0.717 65 K HN 0.130 nan 8.250 nan 0.000 0.438 66 A N 1.675 124.485 122.820 -0.018 0.000 1.917 66 A HA -0.239 4.082 4.320 0.000 0.000 0.219 66 A C 2.183 179.770 177.584 0.006 0.000 1.182 66 A CA 2.026 54.072 52.037 0.016 0.000 0.633 66 A CB -0.634 18.384 19.000 0.030 0.000 0.819 66 A HN 0.604 nan 8.150 nan 0.000 0.448 67 M N -1.131 118.453 119.600 -0.028 0.000 2.229 67 M HA -0.115 4.366 4.480 0.000 0.000 0.264 67 M C 1.953 178.240 176.300 -0.022 0.000 1.063 67 M CA 1.571 56.852 55.300 -0.033 0.000 1.114 67 M CB -0.055 32.513 32.600 -0.053 0.000 1.387 67 M HN 0.370 nan 8.290 nan 0.000 0.420 68 R N -0.483 120.008 120.500 -0.015 0.000 2.280 68 R HA 0.065 4.405 4.340 0.000 0.000 0.195 68 R C 1.429 177.749 176.300 0.032 0.000 0.935 68 R CA 0.905 57.007 56.100 0.003 0.000 1.033 68 R CB 0.096 30.396 30.300 -0.000 0.000 0.964 68 R HN 0.424 nan 8.270 nan 0.000 0.489 69 S N -0.391 115.339 115.700 0.050 0.000 2.602 69 S HA 0.226 4.697 4.470 0.000 0.000 0.246 69 S C 0.147 174.859 174.600 0.188 0.000 1.009 69 S CA -0.644 57.616 58.200 0.100 0.000 1.052 69 S CB 0.399 63.652 63.200 0.088 0.000 0.778 69 S HN -0.107 nan 8.310 nan 0.000 0.455 70 S N 1.700 117.470 115.700 0.117 0.000 2.652 70 S HA 0.809 5.280 4.470 0.000 0.000 0.270 70 S C -0.361 174.343 174.600 0.174 0.000 1.243 70 S CA -0.669 57.568 58.200 0.062 0.000 0.999 70 S CB 0.381 63.520 63.200 -0.100 0.000 0.973 70 S HN 0.658 nan 8.310 nan 0.000 0.544 71 F N -1.732 118.221 119.950 0.005 0.000 2.662 71 F HA 0.532 5.059 4.527 0.000 0.000 0.312 71 F C -2.786 173.042 175.800 0.047 0.000 1.113 71 F CA -2.532 55.481 58.000 0.023 0.000 0.951 71 F CB 0.260 39.280 39.000 0.034 0.000 1.344 71 F HN 0.273 nan 8.300 nan 0.000 0.462 72 P HA -0.180 nan 4.420 nan 0.000 0.216 72 P C 1.766 179.219 177.300 0.254 0.000 1.154 72 P CA 1.632 64.876 63.100 0.239 0.000 0.865 72 P CB 0.133 32.001 31.700 0.280 0.000 0.789 73 V N -0.622 119.435 119.914 0.239 0.000 2.343 73 V HA -0.254 3.866 4.120 0.000 0.000 0.247 73 V C 2.503 178.612 176.094 0.025 0.000 1.051 73 V CA 2.043 64.444 62.300 0.168 0.000 1.036 73 V CB -1.027 30.968 31.823 0.287 0.000 0.654 73 V HN 0.159 nan 8.190 nan 0.000 0.451 74 M N 0.271 119.636 119.600 -0.390 0.000 2.099 74 M HA -0.177 4.303 4.480 0.000 0.000 0.262 74 M C 2.093 178.259 176.300 -0.222 0.000 1.067 74 M CA 2.031 57.032 55.300 -0.499 0.000 1.124 74 M CB -0.381 31.491 32.600 -1.214 0.000 1.353 74 M HN 0.337 nan 8.290 nan 0.000 0.410 75 N N -0.049 118.531 118.700 -0.200 0.000 2.120 75 N HA -0.175 4.565 4.740 0.000 0.000 0.188 75 N C 1.508 177.143 175.510 0.207 0.000 1.024 75 N CA 1.562 54.556 53.050 -0.094 0.000 0.852 75 N CB -0.761 37.504 38.487 -0.369 0.000 1.003 75 N HN 0.491 nan 8.380 nan 0.000 0.424 76 Y N 1.103 121.532 120.300 0.215 0.000 2.181 76 Y HA -0.088 4.462 4.550 0.000 0.000 0.288 76 Y C 2.556 178.532 175.900 0.128 0.000 1.146 76 Y CA 1.544 59.758 58.100 0.189 0.000 1.164 76 Y CB -0.744 37.719 38.460 0.006 0.000 0.982 76 Y HN 0.097 nan 8.280 nan 0.000 0.515 77 G N -1.513 107.406 108.800 0.197 0.000 2.442 77 G HA2 -0.248 3.712 3.960 0.000 0.000 0.219 77 G HA3 -0.248 3.712 3.960 0.000 0.000 0.219 77 G C 1.731 176.646 174.900 0.025 0.000 1.141 77 G CA 1.636 46.781 45.100 0.074 0.000 0.763 77 G HN 0.338 nan 8.290 nan 0.000 0.554 78 T N -0.268 114.298 114.554 0.020 0.000 2.777 78 T HA -0.136 4.214 4.350 0.000 0.000 0.266 78 T C 1.937 176.648 174.700 0.019 0.000 1.040 78 T CA 1.243 63.330 62.100 -0.021 0.000 1.141 78 T CB -0.341 68.514 68.868 -0.022 0.000 0.868 78 T HN 0.398 nan 8.240 nan 0.000 0.444 79 Y N 1.950 122.243 120.300 -0.012 0.000 2.128 79 Y HA -0.150 4.400 4.550 0.000 0.000 0.284 79 Y C 1.989 177.867 175.900 -0.036 0.000 1.154 79 Y CA 1.278 59.365 58.100 -0.023 0.000 1.149 79 Y CB -0.565 37.867 38.460 -0.047 0.000 0.976 79 Y HN 0.106 nan 8.280 nan 0.000 0.505 80 L N 0.133 121.372 121.223 0.026 0.000 2.017 80 L HA -0.243 4.097 4.340 0.000 0.000 0.208 80 L C 2.794 179.596 176.870 -0.113 0.000 1.073 80 L CA 1.909 56.726 54.840 -0.039 0.000 0.745 80 L CB -0.682 41.467 42.059 0.151 0.000 0.894 80 L HN 0.200 nan 8.230 nan 0.000 0.432 81 R N -0.463 119.956 120.500 -0.134 0.000 2.094 81 R HA -0.225 4.115 4.340 0.000 0.000 0.239 81 R C 2.407 178.503 176.300 -0.340 0.000 1.137 81 R CA 2.338 58.208 56.100 -0.384 0.000 0.943 81 R CB -0.494 29.445 30.300 -0.602 0.000 0.850 81 R HN 0.222 nan 8.270 nan 0.000 0.433 82 T N -0.376 114.022 114.554 -0.260 0.000 2.812 82 T HA -0.062 4.288 4.350 0.000 0.000 0.264 82 T C 1.803 176.385 174.700 -0.196 0.000 1.042 82 T CA 1.422 63.408 62.100 -0.190 0.000 1.140 82 T CB -0.159 68.646 68.868 -0.105 0.000 0.870 82 T HN 0.302 nan 8.240 nan 0.000 0.445 83 V N -0.157 119.570 119.914 -0.312 0.000 2.591 83 V HA 0.277 4.398 4.120 0.000 0.000 0.249 83 V C 2.616 178.599 176.094 -0.184 0.000 1.053 83 V CA 1.689 63.807 62.300 -0.303 0.000 1.068 83 V CB -1.504 30.008 31.823 -0.518 0.000 0.689 83 V HN 0.435 nan 8.190 nan 0.000 0.462 84 G N 0.743 109.451 108.800 -0.154 0.000 2.421 84 G HA2 -0.171 3.789 3.960 0.000 0.000 0.216 84 G HA3 -0.171 3.789 3.960 0.000 0.000 0.216 84 G C 1.549 176.422 174.900 -0.045 0.000 1.171 84 G CA 1.329 46.391 45.100 -0.064 0.000 0.775 84 G HN 0.532 nan 8.290 nan 0.000 0.543 85 I N 0.858 121.390 120.570 -0.063 0.000 2.179 85 I HA -0.126 4.044 4.170 0.000 0.000 0.242 85 I C 2.353 178.451 176.117 -0.031 0.000 1.088 85 I CA 1.217 62.494 61.300 -0.039 0.000 1.357 85 I CB -0.203 37.760 38.000 -0.061 0.000 1.051 85 I HN 0.038 nan 8.210 nan 0.000 0.409 86 D N 1.065 121.441 120.400 -0.039 0.000 2.117 86 D HA -0.160 4.480 4.640 0.000 0.000 0.197 86 D C 2.253 178.548 176.300 -0.009 0.000 0.987 86 D CA 1.616 55.608 54.000 -0.013 0.000 0.829 86 D CB -0.239 40.550 40.800 -0.018 0.000 0.961 86 D HN 0.343 nan 8.370 nan 0.000 0.460 87 A N 0.937 123.740 122.820 -0.029 0.000 1.908 87 A HA -0.080 4.240 4.320 0.000 0.000 0.218 87 A C 2.304 179.888 177.584 -0.001 0.000 1.181 87 A CA 2.326 54.354 52.037 -0.015 0.000 0.627 87 A CB -0.718 18.264 19.000 -0.030 0.000 0.818 87 A HN 0.244 nan 8.150 nan 0.000 0.445 88 A N -0.032 122.783 122.820 -0.007 0.000 1.877 88 A HA -0.073 4.248 4.320 0.000 0.000 0.216 88 A C 2.128 179.711 177.584 -0.000 0.000 1.186 88 A CA 1.487 53.523 52.037 -0.002 0.000 0.620 88 A CB -0.621 18.371 19.000 -0.013 0.000 0.822 88 A HN 0.491 nan 8.150 nan 0.000 0.443 89 I N -0.309 120.250 120.570 -0.019 0.000 2.127 89 I HA -0.302 3.868 4.170 0.000 0.000 0.241 89 I C 2.425 178.528 176.117 -0.023 0.000 1.075 89 I CA 1.459 62.738 61.300 -0.035 0.000 1.334 89 I CB -0.401 37.581 38.000 -0.030 0.000 1.040 89 I HN 0.293 nan 8.210 nan 0.000 0.405 90 L N 0.090 121.313 121.223 0.000 0.000 2.083 90 L HA -0.211 4.129 4.340 0.000 0.000 0.209 90 L C 2.522 179.409 176.870 0.028 0.000 1.083 90 L CA 1.374 56.228 54.840 0.023 0.000 0.752 90 L CB -0.621 41.499 42.059 0.102 0.000 0.899 90 L HN 0.262 nan 8.230 nan 0.000 0.433 91 E N -0.382 119.842 120.200 0.040 0.000 2.085 91 E HA -0.262 4.089 4.350 0.000 0.000 0.194 91 E C 2.067 178.688 176.600 0.034 0.000 0.994 91 E CA 1.502 57.925 56.400 0.039 0.000 0.801 91 E CB -0.143 29.582 29.700 0.041 0.000 0.743 91 E HN 0.376 nan 8.360 nan 0.000 0.453 92 F N 1.139 121.026 119.950 -0.105 0.000 2.146 92 F HA -0.120 4.407 4.527 0.000 0.000 0.298 92 F C 1.973 177.668 175.800 -0.175 0.000 1.096 92 F CA 1.048 58.968 58.000 -0.134 0.000 1.275 92 F CB 0.042 38.950 39.000 -0.153 0.000 1.008 92 F HN -0.074 nan 8.300 nan 0.000 0.480 93 L N -0.931 120.238 121.223 -0.089 0.000 2.093 93 L HA -0.194 4.146 4.340 0.000 0.000 0.208 93 L C 2.306 179.042 176.870 -0.224 0.000 1.085 93 L CA 0.776 55.389 54.840 -0.379 0.000 0.755 93 L CB -0.820 40.574 42.059 -1.108 0.000 0.904 93 L HN -0.007 nan 8.230 nan 0.000 0.435 94 V N 0.231 120.118 119.914 -0.045 0.000 2.407 94 V HA -0.258 3.862 4.120 0.000 0.000 0.248 94 V C 2.645 178.723 176.094 -0.027 0.000 1.055 94 V CA 1.815 64.171 62.300 0.094 0.000 1.049 94 V CB -0.760 31.131 31.823 0.113 0.000 0.662 94 V HN 0.483 nan 8.190 nan 0.000 0.455 95 A N -0.582 122.152 122.820 -0.145 0.000 2.119 95 A HA 0.002 4.322 4.320 0.000 0.000 0.216 95 A C 0.983 178.395 177.584 -0.287 0.000 1.152 95 A CA 0.748 52.655 52.037 -0.216 0.000 0.708 95 A CB -0.185 18.648 19.000 -0.277 0.000 0.805 95 A HN 0.596 nan 8.150 nan 0.000 0.460 96 N N -0.342 118.159 118.700 -0.331 0.000 2.609 96 N HA 0.107 4.847 4.740 0.000 0.000 0.268 96 N C 0.200 175.624 175.510 -0.143 0.000 1.106 96 N CA -0.071 52.784 53.050 -0.325 0.000 0.823 96 N CB 1.566 39.684 38.487 -0.615 0.000 1.263 96 N HN 0.557 nan 8.380 nan 0.000 0.533 97 E N 2.149 122.315 120.200 -0.056 0.000 2.047 97 E HA -0.110 4.240 4.350 0.000 0.000 0.191 97 E C 0.287 176.940 176.600 0.088 0.000 0.987 97 E CA 1.111 57.545 56.400 0.056 0.000 0.799 97 E CB 0.366 30.095 29.700 0.049 0.000 0.752 97 E HN 0.258 nan 8.360 nan 0.000 0.449 98 K N 1.041 121.453 120.400 0.021 0.000 2.262 98 K HA 0.316 4.636 4.320 0.000 0.000 0.282 98 K C -1.583 175.037 176.600 0.034 0.000 1.066 98 K CA -0.386 55.931 56.287 0.051 0.000 0.901 98 K CB 1.314 33.812 32.500 -0.003 0.000 1.089 98 K HN -0.042 nan 8.250 nan 0.000 0.476 99 V N 4.014 123.961 119.914 0.056 0.000 3.087 99 V HA 0.276 4.396 4.120 0.000 0.000 0.306 99 V C -1.405 174.694 176.094 0.008 0.000 1.187 99 V CA -0.862 61.462 62.300 0.040 0.000 0.999 99 V CB 2.368 34.224 31.823 0.056 0.000 1.049 99 V HN 0.883 nan 8.190 nan 0.000 0.431 100 Q N 2.386 122.150 119.800 -0.060 0.000 2.340 100 Q HA 0.814 5.154 4.340 0.000 0.000 0.268 100 Q C -1.948 173.915 176.000 -0.227 0.000 1.031 100 Q CA -0.701 55.032 55.803 -0.116 0.000 0.804 100 Q CB 2.444 31.106 28.738 -0.127 0.000 1.286 100 Q HN 0.403 nan 8.270 nan 0.000 0.448 101 V N 2.802 122.558 119.914 -0.263 0.000 2.435 101 V HA 0.383 4.503 4.120 0.000 0.000 0.290 101 V C -0.432 175.333 176.094 -0.548 0.000 1.030 101 V CA -0.699 61.331 62.300 -0.451 0.000 0.881 101 V CB 1.744 33.237 31.823 -0.550 0.000 0.983 101 V HN 0.693 nan 8.190 nan 0.000 0.445 102 V N 4.548 124.174 119.914 -0.480 0.000 2.350 102 V HA 0.399 4.519 4.120 0.000 0.000 0.285 102 V C -0.025 175.850 176.094 -0.366 0.000 1.014 102 V CA -0.649 61.427 62.300 -0.374 0.000 0.831 102 V CB 1.543 33.200 31.823 -0.278 0.000 1.000 102 V HN 0.838 nan 8.190 nan 0.000 0.433 103 N N 5.688 124.198 118.700 -0.315 0.000 2.527 103 N HA 0.376 5.116 4.740 0.000 0.000 0.236 103 N C -0.758 174.724 175.510 -0.046 0.000 0.999 103 N CA -0.279 52.671 53.050 -0.167 0.000 0.935 103 N CB 0.884 39.340 38.487 -0.052 0.000 1.132 103 N HN 0.612 nan 8.380 nan 0.000 0.511 104 L N 2.052 123.253 121.223 -0.036 0.000 2.281 104 L HA 0.365 4.705 4.340 0.000 0.000 0.285 104 L C 1.314 178.255 176.870 0.119 0.000 1.074 104 L CA -0.584 54.282 54.840 0.044 0.000 0.817 104 L CB 0.982 43.072 42.059 0.051 0.000 1.168 104 L HN 0.708 nan 8.230 nan 0.000 0.434 105 G N 2.162 111.048 108.800 0.144 0.000 2.324 105 G HA2 -0.272 3.689 3.960 0.000 0.000 0.292 105 G HA3 -0.272 3.689 3.960 0.000 0.000 0.292 105 G C 0.845 175.844 174.900 0.166 0.000 1.079 105 G CA 0.142 45.355 45.100 0.188 0.000 1.026 105 G HN 0.997 nan 8.290 nan 0.000 0.506 106 C N -1.014 118.368 119.300 0.136 0.000 2.432 106 C HA 0.446 4.906 4.460 0.000 0.000 0.280 106 C C 2.785 177.872 174.990 0.163 0.000 1.353 106 C CA 0.817 59.922 59.018 0.145 0.000 1.766 106 C CB -1.230 26.605 27.740 0.158 0.000 1.924 106 C HN 2.491 nan 8.230 nan 0.000 0.509 107 G N 0.894 109.798 108.800 0.174 0.000 2.634 107 G HA2 -0.306 3.654 3.960 0.000 0.000 0.309 107 G HA3 -0.306 3.654 3.960 0.000 0.000 0.309 107 G C 0.788 175.789 174.900 0.168 0.000 1.265 107 G CA 0.729 45.999 45.100 0.284 0.000 0.998 107 G HN 0.862 nan 8.290 nan 0.000 0.551 108 S N 1.299 117.110 115.700 0.185 0.000 2.634 108 S HA 0.229 4.699 4.470 0.000 0.000 0.221 108 S C 0.479 174.948 174.600 -0.219 0.000 0.952 108 S CA 0.498 58.621 58.200 -0.128 0.000 0.930 108 S CB 0.052 63.089 63.200 -0.271 0.000 0.780 108 S HN 0.671 nan 8.310 nan 0.000 0.498 109 D N 1.856 122.240 120.400 -0.026 0.000 2.472 109 D HA -0.001 4.639 4.640 0.000 0.000 0.248 109 D C 0.408 176.618 176.300 -0.149 0.000 1.174 109 D CA 0.358 54.342 54.000 -0.027 0.000 0.883 109 D CB 0.421 41.267 40.800 0.078 0.000 1.149 109 D HN 0.216 nan 8.370 nan 0.000 0.488 110 L N 4.505 125.599 121.223 -0.214 0.000 2.818 110 L HA 0.173 4.513 4.340 0.000 0.000 0.243 110 L C 2.126 178.845 176.870 -0.251 0.000 1.185 110 L CA -0.270 54.353 54.840 -0.362 0.000 0.988 110 L CB -0.066 41.614 42.059 -0.632 0.000 1.292 110 L HN 0.400 nan 8.230 nan 0.000 0.519 111 R N 0.754 121.195 120.500 -0.098 0.000 2.235 111 R HA -0.119 4.222 4.340 0.000 0.000 0.213 111 R C 2.146 178.334 176.300 -0.187 0.000 1.059 111 R CA 0.848 56.944 56.100 -0.007 0.000 0.997 111 R CB -0.295 30.078 30.300 0.120 0.000 0.884 111 R HN 0.348 nan 8.270 nan 0.000 0.462 112 M N 1.013 120.270 119.600 -0.571 0.000 2.267 112 M HA -0.107 4.374 4.480 0.000 0.000 0.263 112 M C 1.611 177.552 176.300 -0.598 0.000 1.063 112 M CA 1.626 56.347 55.300 -0.963 0.000 1.090 112 M CB -0.882 30.740 32.600 -1.630 0.000 1.392 112 M HN 0.248 nan 8.290 nan 0.000 0.422 113 L N 0.923 121.793 121.223 -0.587 0.000 1.988 113 L HA -0.090 4.250 4.340 0.000 0.000 0.207 113 L C 0.006 176.662 176.870 -0.357 0.000 1.071 113 L CA 1.471 55.868 54.840 -0.737 0.000 0.744 113 L CB -2.646 38.610 42.059 -1.339 0.000 0.893 113 L HN 0.237 nan 8.230 nan 0.000 0.433 114 P HA -0.132 nan 4.420 nan 0.000 0.217 114 P C 1.991 179.372 177.300 0.135 0.000 1.151 114 P CA 1.364 64.605 63.100 0.235 0.000 0.828 114 P CB 0.089 32.004 31.700 0.359 0.000 0.788 115 L N -0.989 120.300 121.223 0.110 0.000 2.046 115 L HA -0.122 4.218 4.340 0.000 0.000 0.208 115 L C 2.787 179.792 176.870 0.225 0.000 1.077 115 L CA 1.175 56.165 54.840 0.248 0.000 0.747 115 L CB -0.964 41.221 42.059 0.210 0.000 0.896 115 L HN -0.109 nan 8.230 nan 0.000 0.432 116 L N -0.650 120.592 121.223 0.033 0.000 2.093 116 L HA -0.217 4.123 4.340 0.000 0.000 0.208 116 L C 2.678 179.558 176.870 0.016 0.000 1.085 116 L CA 0.830 55.681 54.840 0.019 0.000 0.755 116 L CB -0.359 41.644 42.059 -0.094 0.000 0.904 116 L HN 0.293 nan 8.230 nan 0.000 0.435 117 Q N 0.284 120.084 119.800 0.001 0.000 2.046 117 Q HA -0.175 4.165 4.340 0.000 0.000 0.200 117 Q C 2.147 178.115 176.000 -0.053 0.000 0.975 117 Q CA 1.862 57.664 55.803 -0.002 0.000 0.836 117 Q CB -0.160 28.613 28.738 0.058 0.000 0.896 117 Q HN 0.396 nan 8.270 nan 0.000 0.428 118 M N -1.165 118.388 119.600 -0.078 0.000 2.319 118 M HA 0.040 4.520 4.480 0.000 0.000 0.265 118 M C -0.371 175.529 176.300 -0.666 0.000 1.068 118 M CA 0.659 55.739 55.300 -0.367 0.000 1.118 118 M CB 0.386 32.733 32.600 -0.422 0.000 1.395 118 M HN -0.005 nan 8.290 nan 0.000 0.435 119 F N -0.896 119.058 119.950 0.008 0.000 2.552 119 F HA 0.337 4.864 4.527 0.000 0.000 0.369 119 F C -1.980 173.799 175.800 -0.035 0.000 1.112 119 F CA -2.220 55.787 58.000 0.011 0.000 1.129 119 F CB 0.483 39.510 39.000 0.045 0.000 1.360 119 F HN -0.183 nan 8.300 nan 0.000 0.473 120 P HA -0.150 nan 4.420 nan 0.000 0.221 120 P C 0.863 177.940 177.300 -0.371 0.000 1.145 120 P CA 1.475 64.447 63.100 -0.213 0.000 0.795 120 P CB 0.067 31.570 31.700 -0.329 0.000 0.775 121 H N -2.076 117.061 119.070 0.111 0.000 2.542 121 H HA 0.213 4.769 4.556 0.000 0.000 0.283 121 H C 0.516 175.898 175.328 0.091 0.000 1.059 121 H CA -0.619 55.480 56.048 0.085 0.000 1.162 121 H CB -0.004 29.797 29.762 0.064 0.000 1.539 121 H HN 0.129 nan 8.280 nan 0.000 0.543 122 L N 1.803 123.134 121.223 0.180 0.000 2.367 122 L HA 0.467 4.807 4.340 0.000 0.000 0.275 122 L C -0.000 176.949 176.870 0.132 0.000 1.129 122 L CA -0.375 54.556 54.840 0.152 0.000 0.839 122 L CB 0.600 42.772 42.059 0.188 0.000 1.133 122 L HN 0.044 nan 8.230 nan 0.000 0.453 123 A N 5.168 128.053 122.820 0.108 0.000 2.330 123 A HA 0.579 4.899 4.320 0.000 0.000 0.327 123 A C -1.625 176.042 177.584 0.138 0.000 1.155 123 A CA -0.424 51.677 52.037 0.106 0.000 0.803 123 A CB 0.594 19.625 19.000 0.052 0.000 1.208 123 A HN 0.779 nan 8.150 nan 0.000 0.477 124 Y N 1.609 121.933 120.300 0.040 0.000 2.406 124 Y HA 0.563 5.113 4.550 0.000 0.000 0.340 124 Y C -1.152 174.763 175.900 0.024 0.000 0.975 124 Y CA -0.645 57.493 58.100 0.064 0.000 1.056 124 Y CB 2.134 40.685 38.460 0.153 0.000 1.210 124 Y HN 0.500 nan 8.280 nan 0.000 0.448 125 V N 5.217 125.106 119.914 -0.041 0.000 2.483 125 V HA 0.296 4.416 4.120 0.000 0.000 0.297 125 V C -1.132 174.950 176.094 -0.019 0.000 1.027 125 V CA -0.827 61.451 62.300 -0.037 0.000 0.855 125 V CB 1.614 33.408 31.823 -0.049 0.000 0.995 125 V HN 0.683 nan 8.190 nan 0.000 0.424 126 D N 4.137 124.582 120.400 0.075 0.000 2.233 126 D HA 0.649 5.290 4.640 0.000 0.000 0.240 126 D C -0.620 175.715 176.300 0.058 0.000 1.074 126 D CA 0.062 54.154 54.000 0.153 0.000 0.838 126 D CB 1.692 42.653 40.800 0.267 0.000 1.124 126 D HN 0.401 nan 8.370 nan 0.000 0.475 127 I N 2.337 122.942 120.570 0.058 0.000 2.499 127 I HA 0.361 4.531 4.170 0.000 0.000 0.288 127 I C -0.366 175.788 176.117 0.062 0.000 1.048 127 I CA -0.637 60.692 61.300 0.049 0.000 1.062 127 I CB 2.089 40.115 38.000 0.043 0.000 1.238 127 I HN 0.146 nan 8.210 nan 0.000 0.426 128 D N 3.301 123.726 120.400 0.041 0.000 2.692 128 D HA 0.262 4.902 4.640 0.000 0.000 0.303 128 D C -1.149 175.174 176.300 0.037 0.000 1.278 128 D CA -0.358 53.667 54.000 0.041 0.000 0.852 128 D CB 1.574 42.338 40.800 -0.060 0.000 1.375 128 D HN 0.308 nan 8.370 nan 0.000 0.453 129 Y N 0.442 120.782 120.300 0.066 0.000 2.511 129 Y HA 0.181 4.731 4.550 0.000 0.000 0.347 129 Y C 1.516 177.439 175.900 0.039 0.000 1.257 129 Y CA -0.232 57.897 58.100 0.049 0.000 1.469 129 Y CB -0.005 38.486 38.460 0.050 0.000 1.353 129 Y HN 0.377 nan 8.280 nan 0.000 0.617 130 N N 0.700 119.491 118.700 0.151 0.000 2.061 130 N HA -0.308 4.432 4.740 0.000 0.000 0.193 130 N C 1.835 177.341 175.510 -0.006 0.000 1.030 130 N CA 1.976 55.058 53.050 0.052 0.000 0.856 130 N CB -0.205 38.330 38.487 0.079 0.000 1.023 130 N HN 0.898 nan 8.380 nan 0.000 0.424 131 E N -0.536 119.710 120.200 0.078 0.000 2.110 131 E HA -0.186 4.164 4.350 0.000 0.000 0.193 131 E C 1.838 178.356 176.600 -0.138 0.000 0.988 131 E CA 1.202 57.627 56.400 0.042 0.000 0.804 131 E CB -0.259 29.577 29.700 0.226 0.000 0.745 131 E HN 0.370 nan 8.360 nan 0.000 0.458 132 S N 0.128 115.527 115.700 -0.502 0.000 2.345 132 S HA -0.149 4.321 4.470 0.000 0.000 0.220 132 S C 2.243 176.698 174.600 -0.241 0.000 1.031 132 S CA 1.804 59.712 58.200 -0.487 0.000 0.996 132 S CB -0.533 62.094 63.200 -0.954 0.000 0.882 132 S HN 0.360 nan 8.310 nan 0.000 0.445 133 V N 0.252 120.037 119.914 -0.215 0.000 2.490 133 V HA -0.035 4.085 4.120 0.000 0.000 0.250 133 V C 2.349 178.392 176.094 -0.085 0.000 1.061 133 V CA 1.858 64.098 62.300 -0.100 0.000 1.064 133 V CB -1.041 30.746 31.823 -0.061 0.000 0.670 133 V HN 0.359 nan 8.190 nan 0.000 0.461 134 E N 0.559 120.703 120.200 -0.093 0.000 2.077 134 E HA -0.176 4.174 4.350 0.000 0.000 0.193 134 E C 2.114 178.627 176.600 -0.145 0.000 0.989 134 E CA 1.692 58.038 56.400 -0.090 0.000 0.800 134 E CB -0.354 29.310 29.700 -0.059 0.000 0.746 134 E HN 0.612 nan 8.360 nan 0.000 0.452 135 L N 1.657 122.791 121.223 -0.148 0.000 2.056 135 L HA -0.111 4.229 4.340 0.000 0.000 0.207 135 L C 2.328 179.053 176.870 -0.242 0.000 1.078 135 L CA 1.841 56.555 54.840 -0.210 0.000 0.749 135 L CB -0.445 41.534 42.059 -0.134 0.000 0.901 135 L HN -0.067 nan 8.230 nan 0.000 0.433 136 K N -0.488 119.841 120.400 -0.118 0.000 2.032 136 K HA -0.271 4.049 4.320 0.000 0.000 0.209 136 K C 2.109 178.655 176.600 -0.090 0.000 1.048 136 K CA 1.771 58.041 56.287 -0.029 0.000 0.927 136 K CB -0.266 32.272 32.500 0.064 0.000 0.712 136 K HN 0.432 nan 8.250 nan 0.000 0.441 137 N N 0.220 118.865 118.700 -0.091 0.000 2.061 137 N HA -0.155 4.586 4.740 0.000 0.000 0.193 137 N C 1.531 176.927 175.510 -0.190 0.000 1.030 137 N CA 2.185 55.183 53.050 -0.087 0.000 0.856 137 N CB -0.310 38.137 38.487 -0.067 0.000 1.023 137 N HN 0.094 nan 8.380 nan 0.000 0.424 138 S N -0.153 115.340 115.700 -0.346 0.000 2.359 138 S HA -0.069 4.402 4.470 0.000 0.000 0.224 138 S C 1.994 176.204 174.600 -0.651 0.000 1.035 138 S CA 1.216 59.043 58.200 -0.621 0.000 1.018 138 S CB -0.331 62.170 63.200 -1.164 0.000 0.876 138 S HN 0.361 nan 8.310 nan 0.000 0.448 139 I N 1.229 121.432 120.570 -0.611 0.000 2.202 139 I HA -0.161 4.009 4.170 0.000 0.000 0.242 139 I C 2.048 178.020 176.117 -0.242 0.000 1.091 139 I CA 1.006 62.037 61.300 -0.449 0.000 1.368 139 I CB -0.408 37.165 38.000 -0.713 0.000 1.058 139 I HN 0.218 nan 8.210 nan 0.000 0.410 140 L N 0.205 121.322 121.223 -0.176 0.000 2.079 140 L HA -0.229 4.112 4.340 0.000 0.000 0.210 140 L C 2.663 179.490 176.870 -0.071 0.000 1.081 140 L CA 1.559 56.344 54.840 -0.093 0.000 0.752 140 L CB -0.566 41.461 42.059 -0.053 0.000 0.896 140 L HN 0.202 nan 8.230 nan 0.000 0.433 141 R N -0.661 119.799 120.500 -0.068 0.000 2.161 141 R HA -0.117 4.224 4.340 0.000 0.000 0.213 141 R C 2.167 178.471 176.300 0.007 0.000 1.055 141 R CA 0.724 56.808 56.100 -0.028 0.000 0.996 141 R CB 0.017 30.302 30.300 -0.024 0.000 0.901 141 R HN 0.210 nan 8.270 nan 0.000 0.456 142 E N 0.941 121.159 120.200 0.030 0.000 2.112 142 E HA -0.028 4.322 4.350 0.000 0.000 0.190 142 E C 0.229 176.864 176.600 0.059 0.000 0.979 142 E CA 0.510 56.976 56.400 0.109 0.000 0.814 142 E CB 0.134 30.031 29.700 0.328 0.000 0.762 142 E HN 0.003 nan 8.360 nan 0.000 0.460 143 S N 0.280 115.997 115.700 0.027 0.000 2.505 143 S HA 0.021 4.491 4.470 0.000 0.000 0.276 143 S C 0.981 175.595 174.600 0.023 0.000 1.274 143 S CA -0.019 58.194 58.200 0.022 0.000 1.053 143 S CB 0.765 63.972 63.200 0.012 0.000 0.919 143 S HN 0.395 nan 8.310 nan 0.000 0.490 144 E N 4.201 124.419 120.200 0.030 0.000 2.051 144 E HA -0.196 4.154 4.350 0.000 0.000 0.192 144 E C 1.735 178.366 176.600 0.052 0.000 0.991 144 E CA 1.950 58.370 56.400 0.032 0.000 0.799 144 E CB -0.281 29.436 29.700 0.028 0.000 0.748 144 E HN 0.949 nan 8.360 nan 0.000 0.449 145 I N -1.245 119.376 120.570 0.086 0.000 2.493 145 I HA -0.176 3.994 4.170 0.000 0.000 0.254 145 I C 2.151 178.376 176.117 0.179 0.000 1.160 145 I CA 0.931 62.328 61.300 0.161 0.000 1.445 145 I CB -0.246 37.873 38.000 0.198 0.000 1.086 145 I HN 0.082 nan 8.210 nan 0.000 0.433 146 L N 0.526 121.795 121.223 0.076 0.000 2.044 146 L HA -0.051 4.290 4.340 0.000 0.000 0.205 146 L C 2.970 179.771 176.870 -0.116 0.000 1.075 146 L CA 1.172 55.957 54.840 -0.091 0.000 0.747 146 L CB -0.665 41.345 42.059 -0.081 0.000 0.903 146 L HN 0.157 nan 8.230 nan 0.000 0.435 147 R N -0.005 120.465 120.500 -0.050 0.000 2.096 147 R HA -0.214 4.127 4.340 0.000 0.000 0.240 147 R C 2.222 178.498 176.300 -0.040 0.000 1.139 147 R CA 1.522 57.597 56.100 -0.043 0.000 0.952 147 R CB -0.440 29.853 30.300 -0.012 0.000 0.854 147 R HN 0.206 nan 8.270 nan 0.000 0.436 148 I N 0.820 121.388 120.570 -0.003 0.000 2.127 148 I HA -0.258 3.912 4.170 0.000 0.000 0.241 148 I C 2.292 178.407 176.117 -0.002 0.000 1.075 148 I CA 1.462 62.772 61.300 0.017 0.000 1.334 148 I CB -1.191 36.846 38.000 0.063 0.000 1.040 148 I HN 0.063 nan 8.210 nan 0.000 0.405 149 S N 0.461 116.150 115.700 -0.018 0.000 2.383 149 S HA -0.111 4.359 4.470 0.000 0.000 0.229 149 S C 1.892 176.379 174.600 -0.187 0.000 1.030 149 S CA 1.124 59.264 58.200 -0.099 0.000 1.002 149 S CB -0.381 62.594 63.200 -0.375 0.000 0.829 149 S HN 0.415 nan 8.310 nan 0.000 0.467 150 L N 0.665 121.765 121.223 -0.205 0.000 2.592 150 L HA 0.255 4.596 4.340 0.000 0.000 0.227 150 L C 1.494 178.314 176.870 -0.083 0.000 1.127 150 L CA 0.182 54.909 54.840 -0.188 0.000 0.884 150 L CB -0.489 41.430 42.059 -0.234 0.000 1.065 150 L HN 0.478 nan 8.230 nan 0.000 0.457 151 G N 1.109 109.875 108.800 -0.057 0.000 2.221 151 G HA2 -0.279 3.681 3.960 0.000 0.000 0.265 151 G HA3 -0.279 3.681 3.960 0.000 0.000 0.265 151 G C 0.097 174.988 174.900 -0.016 0.000 1.041 151 G CA 0.078 45.162 45.100 -0.027 0.000 0.807 151 G HN 0.244 nan 8.290 nan 0.000 0.502 152 L N 0.476 121.687 121.223 -0.020 0.000 2.399 152 L HA 0.643 4.983 4.340 0.000 0.000 0.265 152 L C 1.266 178.134 176.870 -0.003 0.000 1.089 152 L CA -0.238 54.597 54.840 -0.008 0.000 0.802 152 L CB 1.518 43.571 42.059 -0.011 0.000 1.180 152 L HN 0.425 nan 8.230 nan 0.000 0.454 153 S N -0.075 115.627 115.700 0.002 0.000 2.578 153 S HA 0.229 4.699 4.470 0.000 0.000 0.283 153 S C 0.550 175.155 174.600 0.007 0.000 1.195 153 S CA -0.780 57.423 58.200 0.005 0.000 1.050 153 S CB 1.744 64.949 63.200 0.007 0.000 1.012 153 S HN 0.667 nan 8.310 nan 0.000 0.511 154 K N 0.646 121.052 120.400 0.010 0.000 2.211 154 K HA -0.077 4.243 4.320 0.000 0.000 0.203 154 K C 0.637 177.247 176.600 0.018 0.000 1.050 154 K CA 1.096 57.392 56.287 0.016 0.000 0.945 154 K CB -0.069 32.443 32.500 0.020 0.000 0.732 154 K HN 0.842 nan 8.250 nan 0.000 0.451 155 E N 1.934 122.144 120.200 0.015 0.000 2.089 155 E HA 0.028 4.378 4.350 0.000 0.000 0.284 155 E C -1.244 175.365 176.600 0.014 0.000 1.023 155 E CA -0.671 55.739 56.400 0.016 0.000 0.819 155 E CB 0.560 30.269 29.700 0.015 0.000 1.076 155 E HN 0.047 nan 8.360 nan 0.000 0.396 156 D N 4.049 124.457 120.400 0.014 0.000 2.899 156 D HA -0.101 4.539 4.640 0.000 0.000 0.254 156 D C 0.378 176.689 176.300 0.017 0.000 1.320 156 D CA 0.742 54.750 54.000 0.013 0.000 0.929 156 D CB 0.689 41.495 40.800 0.010 0.000 1.148 156 D HN 0.450 nan 8.370 nan 0.000 0.571 157 T N 0.160 114.726 114.554 0.019 0.000 2.975 157 T HA 0.370 4.721 4.350 0.000 0.000 0.257 157 T C 0.708 175.425 174.700 0.028 0.000 1.003 157 T CA 0.217 62.330 62.100 0.020 0.000 0.932 157 T CB 0.175 69.053 68.868 0.016 0.000 1.087 157 T HN 0.418 nan 8.240 nan 0.000 0.512 158 A N 1.461 124.303 122.820 0.038 0.000 2.280 158 A HA 0.671 4.991 4.320 0.000 0.000 0.268 158 A C -0.108 177.519 177.584 0.072 0.000 1.111 158 A CA -0.247 51.828 52.037 0.062 0.000 0.814 158 A CB 0.456 19.509 19.000 0.088 0.000 1.093 158 A HN 0.524 nan 8.150 nan 0.000 0.498 159 K N -0.016 120.447 120.400 0.105 0.000 2.385 159 K HA 0.450 4.770 4.320 0.000 0.000 0.248 159 K C -0.261 176.387 176.600 0.079 0.000 0.955 159 K CA -0.560 55.773 56.287 0.078 0.000 0.816 159 K CB 1.909 34.445 32.500 0.061 0.000 1.250 159 K HN 0.668 nan 8.250 nan 0.000 0.434 160 S N 2.048 117.754 115.700 0.009 0.000 2.573 160 S HA 0.005 4.476 4.470 0.000 0.000 0.297 160 S C -1.383 173.143 174.600 -0.123 0.000 1.280 160 S CA -0.806 57.352 58.200 -0.069 0.000 1.061 160 S CB 0.223 63.388 63.200 -0.059 0.000 0.812 160 S HN 0.429 nan 8.310 nan 0.000 0.500 161 P HA 0.239 nan 4.420 nan 0.000 0.257 161 P C -0.677 176.238 177.300 -0.640 0.000 1.325 161 P CA 0.039 62.845 63.100 -0.490 0.000 0.850 161 P CB -0.185 31.165 31.700 -0.585 0.000 1.324 162 F N -0.402 119.531 119.950 -0.028 0.000 2.443 162 F HA 0.316 4.843 4.527 0.000 0.000 0.335 162 F C 1.816 177.591 175.800 -0.043 0.000 1.104 162 F CA -0.923 57.049 58.000 -0.047 0.000 1.013 162 F CB 1.716 40.682 39.000 -0.057 0.000 1.136 162 F HN -0.348 nan 8.300 nan 0.000 0.470 163 L N 2.393 123.690 121.223 0.122 0.000 2.209 163 L HA 0.207 4.547 4.340 0.000 0.000 0.207 163 L C 0.146 177.055 176.870 0.066 0.000 1.094 163 L CA 0.916 55.794 54.840 0.064 0.000 0.790 163 L CB 0.076 42.148 42.059 0.021 0.000 0.932 163 L HN 0.466 nan 8.230 nan 0.000 0.447 164 I N -0.534 120.072 120.570 0.060 0.000 2.498 164 I HA 0.238 4.408 4.170 0.000 0.000 0.290 164 I C -1.175 174.897 176.117 -0.076 0.000 1.032 164 I CA -0.399 60.908 61.300 0.011 0.000 1.073 164 I CB 2.313 40.336 38.000 0.039 0.000 1.251 164 I HN -0.173 nan 8.210 nan 0.000 0.426 165 D N 5.374 125.716 120.400 -0.096 0.000 2.472 165 D HA 0.207 4.847 4.640 0.000 0.000 0.248 165 D C -1.072 175.146 176.300 -0.138 0.000 1.271 165 D CA -0.289 53.556 54.000 -0.258 0.000 0.888 165 D CB 0.832 41.394 40.800 -0.397 0.000 1.337 165 D HN 0.327 nan 8.370 nan 0.000 0.526 166 Q N 2.048 121.803 119.800 -0.075 0.000 2.347 166 Q HA 0.596 4.937 4.340 0.000 0.000 0.265 166 Q C 0.870 176.869 176.000 -0.001 0.000 1.024 166 Q CA 0.245 56.038 55.803 -0.016 0.000 0.731 166 Q CB 1.156 29.910 28.738 0.026 0.000 1.245 166 Q HN 0.512 nan 8.270 nan 0.000 0.472 167 G N 3.726 112.514 108.800 -0.020 0.000 2.646 167 G HA2 -0.403 3.557 3.960 0.000 0.000 0.324 167 G HA3 -0.403 3.557 3.960 0.000 0.000 0.324 167 G C 0.531 175.428 174.900 -0.006 0.000 1.195 167 G CA 0.577 45.671 45.100 -0.010 0.000 0.976 167 G HN 0.620 nan 8.290 nan 0.000 0.546 168 R N -0.365 120.153 120.500 0.031 0.000 2.427 168 R HA 0.350 4.690 4.340 0.000 0.000 0.262 168 R C -0.176 176.201 176.300 0.129 0.000 0.943 168 R CA -0.012 56.121 56.100 0.056 0.000 1.081 168 R CB 0.450 30.787 30.300 0.062 0.000 1.166 168 R HN 0.425 nan 8.270 nan 0.000 0.534 169 Y N 0.875 121.149 120.300 -0.043 0.000 2.376 169 Y HA 0.414 4.964 4.550 0.000 0.000 0.340 169 Y C -1.121 174.743 175.900 -0.061 0.000 0.965 169 Y CA -1.207 56.879 58.100 -0.023 0.000 1.078 169 Y CB 1.238 39.657 38.460 -0.069 0.000 1.193 169 Y HN -0.289 nan 8.280 nan 0.000 0.452 170 K N 5.617 125.609 120.400 -0.680 0.000 2.371 170 K HA 0.605 4.925 4.320 0.000 0.000 0.251 170 K C -2.099 174.037 176.600 -0.773 0.000 0.934 170 K CA -1.115 54.791 56.287 -0.635 0.000 0.798 170 K CB 2.501 34.745 32.500 -0.427 0.000 1.204 170 K HN 0.573 nan 8.250 nan 0.000 0.427 171 L N 1.998 122.966 121.223 -0.424 0.000 2.376 171 L HA 0.726 5.067 4.340 0.000 0.000 0.275 171 L C -1.632 175.273 176.870 0.057 0.000 0.987 171 L CA -0.159 54.569 54.840 -0.186 0.000 0.828 171 L CB 1.667 43.660 42.059 -0.110 0.000 1.249 171 L HN 0.761 nan 8.230 nan 0.000 0.409 172 A N 4.133 126.989 122.820 0.061 0.000 2.422 172 A HA 0.922 5.242 4.320 0.000 0.000 0.302 172 A C -0.696 176.878 177.584 -0.016 0.000 1.041 172 A CA -0.207 51.845 52.037 0.024 0.000 0.708 172 A CB 1.401 20.404 19.000 0.005 0.000 1.257 172 A HN 1.123 nan 8.150 nan 0.000 0.414 173 A N 0.354 123.147 122.820 -0.045 0.000 2.401 173 A HA 0.597 4.917 4.320 0.000 0.000 0.259 173 A C -0.054 177.521 177.584 -0.016 0.000 1.103 173 A CA -0.064 51.959 52.037 -0.022 0.000 0.789 173 A CB -0.025 18.962 19.000 -0.021 0.000 1.035 173 A HN 2.019 nan 8.150 nan 0.000 0.491 174 C N 1.983 121.302 119.300 0.031 0.000 3.113 174 C HA 0.467 4.927 4.460 0.000 0.000 0.376 174 C C -1.291 173.752 174.990 0.088 0.000 1.077 174 C CA -0.760 58.282 59.018 0.040 0.000 1.253 174 C CB 1.407 29.166 27.740 0.032 0.000 1.637 174 C HN 0.965 nan 8.230 nan 0.000 0.535 175 D N 3.649 124.093 120.400 0.074 0.000 2.374 175 D HA 0.244 4.884 4.640 0.000 0.000 0.240 175 D C 0.983 177.332 176.300 0.082 0.000 1.229 175 D CA 0.005 54.057 54.000 0.087 0.000 0.895 175 D CB 0.592 41.429 40.800 0.062 0.000 1.046 175 D HN 0.606 nan 8.370 nan 0.000 0.498 176 L N 3.152 124.439 121.223 0.107 0.000 2.465 176 L HA -0.024 4.316 4.340 0.000 0.000 0.224 176 L C 1.461 178.390 176.870 0.098 0.000 1.145 176 L CA 0.477 55.382 54.840 0.109 0.000 0.834 176 L CB -0.270 41.873 42.059 0.140 0.000 0.944 176 L HN 0.366 nan 8.230 nan 0.000 0.451 177 N N -0.864 117.888 118.700 0.088 0.000 2.515 177 N HA -0.090 4.651 4.740 0.000 0.000 0.185 177 N C 0.305 175.846 175.510 0.052 0.000 1.109 177 N CA 0.145 53.239 53.050 0.074 0.000 0.903 177 N CB 0.206 38.737 38.487 0.074 0.000 0.969 177 N HN 0.125 nan 8.380 nan 0.000 0.450 178 D N 0.829 121.257 120.400 0.047 0.000 2.473 178 D HA 0.114 4.754 4.640 0.000 0.000 0.226 178 D C 0.858 177.176 176.300 0.030 0.000 1.089 178 D CA -0.319 53.699 54.000 0.031 0.000 0.883 178 D CB 0.431 41.246 40.800 0.025 0.000 1.029 178 D HN -0.048 nan 8.370 nan 0.000 0.517 179 I N 2.370 122.954 120.570 0.024 0.000 2.394 179 I HA -0.206 3.964 4.170 0.000 0.000 0.251 179 I C 1.808 177.932 176.117 0.013 0.000 1.136 179 I CA 0.994 62.307 61.300 0.022 0.000 1.425 179 I CB -0.365 37.643 38.000 0.013 0.000 1.079 179 I HN 0.368 nan 8.210 nan 0.000 0.425 180 T N -0.023 114.534 114.554 0.005 0.000 2.777 180 T HA -0.201 4.149 4.350 0.000 0.000 0.266 180 T C 1.820 176.519 174.700 -0.000 0.000 1.040 180 T CA 1.290 63.389 62.100 -0.002 0.000 1.141 180 T CB -0.125 68.740 68.868 -0.006 0.000 0.868 180 T HN 0.390 nan 8.240 nan 0.000 0.444 181 E N 0.368 120.570 120.200 0.003 0.000 2.077 181 E HA -0.159 4.192 4.350 0.000 0.000 0.193 181 E C 2.111 178.713 176.600 0.004 0.000 0.989 181 E CA 1.375 57.775 56.400 -0.001 0.000 0.800 181 E CB -0.043 29.659 29.700 0.003 0.000 0.746 181 E HN 0.390 nan 8.360 nan 0.000 0.452 182 T N 0.072 114.637 114.554 0.019 0.000 2.708 182 T HA -0.192 4.159 4.350 0.000 0.000 0.266 182 T C 2.084 176.802 174.700 0.031 0.000 1.037 182 T CA 2.148 64.268 62.100 0.033 0.000 1.146 182 T CB -0.698 68.202 68.868 0.054 0.000 0.865 182 T HN 0.472 nan 8.240 nan 0.000 0.435 183 T N 1.126 115.691 114.554 0.019 0.000 2.788 183 T HA -0.134 4.217 4.350 0.000 0.000 0.268 183 T C 2.005 176.706 174.700 0.003 0.000 1.044 183 T CA 1.275 63.378 62.100 0.005 0.000 1.139 183 T CB -0.297 68.562 68.868 -0.015 0.000 0.867 183 T HN 0.386 nan 8.240 nan 0.000 0.454 184 R N 0.201 120.701 120.500 -0.001 0.000 2.081 184 R HA 0.003 4.343 4.340 0.000 0.000 0.235 184 R C 2.495 178.794 176.300 -0.001 0.000 1.131 184 R CA 1.391 57.488 56.100 -0.005 0.000 0.960 184 R CB -0.591 29.701 30.300 -0.014 0.000 0.856 184 R HN 0.429 nan 8.270 nan 0.000 0.436 185 L N 1.227 122.445 121.223 -0.008 0.000 2.012 185 L HA -0.139 4.201 4.340 0.000 0.000 0.210 185 L C 2.065 178.970 176.870 0.058 0.000 1.073 185 L CA 1.723 56.555 54.840 -0.013 0.000 0.748 185 L CB -0.491 41.549 42.059 -0.032 0.000 0.891 185 L HN 0.277 nan 8.230 nan 0.000 0.431 186 L N -0.516 120.752 121.223 0.074 0.000 2.127 186 L HA -0.240 4.100 4.340 0.000 0.000 0.211 186 L C 2.175 179.117 176.870 0.120 0.000 1.089 186 L CA 1.273 56.190 54.840 0.128 0.000 0.757 186 L CB -0.917 41.229 42.059 0.145 0.000 0.899 186 L HN 0.335 nan 8.230 nan 0.000 0.434 187 D N -0.259 120.181 120.400 0.065 0.000 2.218 187 D HA -0.128 4.512 4.640 0.000 0.000 0.204 187 D C 2.027 178.379 176.300 0.085 0.000 0.976 187 D CA 1.573 55.606 54.000 0.054 0.000 0.853 187 D CB 0.046 40.859 40.800 0.022 0.000 0.939 187 D HN 0.382 nan 8.370 nan 0.000 0.481 188 V N -1.066 118.915 119.914 0.111 0.000 3.647 188 V HA 0.096 4.216 4.120 0.000 0.000 0.279 188 V C 1.525 177.761 176.094 0.235 0.000 1.314 188 V CA 0.494 62.890 62.300 0.161 0.000 1.125 188 V CB -0.566 31.353 31.823 0.160 0.000 0.907 188 V HN 0.351 nan 8.190 nan 0.000 0.434 189 C N -0.924 118.505 119.300 0.214 0.000 3.772 189 C HA 0.676 5.136 4.460 0.000 0.000 0.293 189 C C 0.781 175.843 174.990 0.119 0.000 1.659 189 C CA 0.357 59.478 59.018 0.171 0.000 1.810 189 C CB -1.092 26.801 27.740 0.255 0.000 3.059 189 C HN 0.713 nan 8.230 nan 0.000 0.617 190 T N -2.212 112.438 114.554 0.160 0.000 2.843 190 T HA 0.666 5.016 4.350 0.000 0.000 0.302 190 T C -1.698 173.139 174.700 0.228 0.000 1.232 190 T CA -0.293 61.928 62.100 0.201 0.000 1.009 190 T CB 2.043 71.119 68.868 0.346 0.000 1.254 190 T HN 0.174 nan 8.240 nan 0.000 0.504 191 K N 0.824 121.380 120.400 0.259 0.000 2.316 191 K HA 0.439 4.759 4.320 0.000 0.000 0.251 191 K C 1.010 177.814 176.600 0.339 0.000 0.934 191 K CA -0.962 55.456 56.287 0.220 0.000 0.802 191 K CB 2.582 35.167 32.500 0.141 0.000 1.171 191 K HN 0.822 nan 8.250 nan 0.000 0.426 192 R N 1.209 121.837 120.500 0.213 0.000 2.105 192 R HA -0.138 4.202 4.340 0.000 0.000 0.239 192 R C 0.486 176.950 176.300 0.274 0.000 1.135 192 R CA 1.668 57.891 56.100 0.205 0.000 0.967 192 R CB 0.361 30.685 30.300 0.041 0.000 0.861 192 R HN 0.420 nan 8.270 nan 0.000 0.442 193 E N 0.105 120.418 120.200 0.189 0.000 2.474 193 E HA 0.126 4.476 4.350 0.000 0.000 0.195 193 E C -0.054 176.634 176.600 0.146 0.000 1.039 193 E CA 0.109 56.599 56.400 0.151 0.000 0.881 193 E CB 0.354 30.115 29.700 0.103 0.000 0.970 193 E HN 0.405 nan 8.360 nan 0.000 0.486 194 I N 2.436 123.100 120.570 0.156 0.000 2.353 194 I HA 0.175 4.345 4.170 0.000 0.000 0.293 194 I C -2.261 173.905 176.117 0.082 0.000 0.992 194 I CA -2.385 58.973 61.300 0.097 0.000 1.268 194 I CB 1.178 39.217 38.000 0.066 0.000 1.387 194 I HN -0.330 nan 8.210 nan 0.000 0.478 195 P HA 0.025 nan 4.420 nan 0.000 0.264 195 P C -0.905 176.408 177.300 0.022 0.000 1.193 195 P CA 0.258 63.426 63.100 0.113 0.000 0.763 195 P CB 0.418 32.200 31.700 0.136 0.000 0.810 196 T N 4.540 118.995 114.554 -0.165 0.000 2.812 196 T HA 0.507 4.858 4.350 0.000 0.000 0.282 196 T C 0.100 174.476 174.700 -0.540 0.000 0.990 196 T CA -0.378 61.472 62.100 -0.417 0.000 0.960 196 T CB 0.525 68.906 68.868 -0.811 0.000 0.948 196 T HN 0.166 nan 8.240 nan 0.000 0.438 197 I N 3.209 123.468 120.570 -0.518 0.000 2.331 197 I HA 0.413 4.583 4.170 0.000 0.000 0.292 197 I C -0.341 175.497 176.117 -0.465 0.000 0.998 197 I CA -0.891 60.072 61.300 -0.561 0.000 1.267 197 I CB 1.398 39.110 38.000 -0.481 0.000 1.386 197 I HN 0.243 nan 8.210 nan 0.000 0.476 198 V N 7.761 127.398 119.914 -0.461 0.000 2.398 198 V HA 0.453 4.573 4.120 0.000 0.000 0.286 198 V C 0.043 175.769 176.094 -0.614 0.000 1.026 198 V CA -0.482 61.429 62.300 -0.648 0.000 0.868 198 V CB 1.796 32.951 31.823 -1.112 0.000 0.982 198 V HN 0.474 nan 8.190 nan 0.000 0.443 199 I N 4.252 124.560 120.570 -0.437 0.000 2.378 199 I HA 0.481 4.652 4.170 0.000 0.000 0.291 199 I C -0.045 176.026 176.117 -0.077 0.000 0.992 199 I CA -0.177 61.000 61.300 -0.204 0.000 1.154 199 I CB 2.123 40.054 38.000 -0.116 0.000 1.315 199 I HN 0.689 nan 8.210 nan 0.000 0.448 200 S N 3.913 119.697 115.700 0.140 0.000 2.539 200 S HA 0.334 4.804 4.470 0.000 0.000 0.235 200 S C -0.617 174.172 174.600 0.315 0.000 1.326 200 S CA -0.794 57.586 58.200 0.299 0.000 1.183 200 S CB 0.821 64.373 63.200 0.586 0.000 1.073 200 S HN 0.682 nan 8.310 nan 0.000 0.480 201 E N 1.930 122.276 120.200 0.244 0.000 2.046 201 E HA 0.344 4.694 4.350 0.000 0.000 0.279 201 E C -0.411 176.370 176.600 0.302 0.000 0.989 201 E CA -0.543 56.020 56.400 0.272 0.000 0.798 201 E CB 0.165 29.947 29.700 0.137 0.000 1.086 201 E HN 0.859 nan 8.360 nan 0.000 0.399 202 C N 3.973 123.496 119.300 0.372 0.000 4.350 202 C HA -0.187 4.273 4.460 0.000 0.000 0.302 202 C C 1.047 176.215 174.990 0.296 0.000 1.390 202 C CA 0.614 59.808 59.018 0.293 0.000 2.016 202 C CB -2.625 25.312 27.740 0.329 0.000 1.271 202 C HN 0.862 nan 8.230 nan 0.000 0.760 203 L N -0.420 120.975 121.223 0.287 0.000 2.453 203 L HA 0.327 4.667 4.340 0.000 0.000 0.190 203 L C 2.060 179.084 176.870 0.258 0.000 1.093 203 L CA 1.078 56.110 54.840 0.321 0.000 0.834 203 L CB -0.454 41.784 42.059 0.299 0.000 1.090 203 L HN 0.366 nan 8.230 nan 0.000 0.489 204 L N 0.582 121.949 121.223 0.239 0.000 2.191 204 L HA -0.194 4.146 4.340 0.000 0.000 0.212 204 L C 2.839 179.757 176.870 0.080 0.000 1.103 204 L CA 1.134 56.081 54.840 0.177 0.000 0.769 204 L CB -1.080 41.100 42.059 0.202 0.000 0.908 204 L HN 0.649 nan 8.230 nan 0.000 0.438 205 C N -1.768 117.530 119.300 -0.004 0.000 2.409 205 C HA -0.182 4.278 4.460 0.000 0.000 0.284 205 C C 2.184 176.990 174.990 -0.306 0.000 1.354 205 C CA 0.051 58.964 59.018 -0.175 0.000 1.787 205 C CB -1.749 25.811 27.740 -0.300 0.000 1.900 205 C HN 0.486 nan 8.230 nan 0.000 0.520 206 Y N 0.202 120.543 120.300 0.069 0.000 2.457 206 Y HA 0.442 4.992 4.550 0.000 0.000 0.263 206 Y C 1.412 177.293 175.900 -0.033 0.000 1.164 206 Y CA -0.379 57.729 58.100 0.013 0.000 1.274 206 Y CB -0.243 38.238 38.460 0.034 0.000 1.097 206 Y HN 0.282 nan 8.280 nan 0.000 0.523 207 M N -0.927 118.717 119.600 0.073 0.000 2.537 207 M HA 0.299 4.779 4.480 0.000 0.000 0.324 207 M C -0.621 175.647 176.300 -0.053 0.000 1.187 207 M CA -0.772 54.556 55.300 0.048 0.000 0.993 207 M CB 1.211 33.871 32.600 0.100 0.000 1.666 207 M HN 0.100 nan 8.290 nan 0.000 0.461 208 H N 0.617 119.721 119.070 0.057 0.000 2.690 208 H HA 0.041 4.598 4.556 0.000 0.000 0.365 208 H C 0.936 176.280 175.328 0.025 0.000 1.142 208 H CA 0.497 56.566 56.048 0.035 0.000 1.417 208 H CB 0.523 30.297 29.762 0.020 0.000 1.446 208 H HN 0.660 nan 8.280 nan 0.000 0.599 209 N N 2.030 120.816 118.700 0.144 0.000 2.137 209 N HA -0.248 4.492 4.740 0.000 0.000 0.190 209 N C 0.852 176.383 175.510 0.036 0.000 1.017 209 N CA 1.468 54.569 53.050 0.085 0.000 0.859 209 N CB 0.021 38.549 38.487 0.068 0.000 1.002 209 N HN 0.615 nan 8.380 nan 0.000 0.428 210 N N -0.079 118.648 118.700 0.045 0.000 2.120 210 N HA -0.136 4.604 4.740 0.000 0.000 0.188 210 N C 1.230 176.738 175.510 -0.003 0.000 1.024 210 N CA 0.960 54.012 53.050 0.002 0.000 0.852 210 N CB 0.028 38.514 38.487 -0.002 0.000 1.003 210 N HN 0.247 nan 8.380 nan 0.000 0.424 211 E N 0.429 120.651 120.200 0.036 0.000 2.047 211 E HA -0.111 4.240 4.350 0.000 0.000 0.191 211 E C 2.254 178.863 176.600 0.015 0.000 0.987 211 E CA 1.196 57.620 56.400 0.039 0.000 0.799 211 E CB -0.248 29.502 29.700 0.084 0.000 0.752 211 E HN 0.342 nan 8.360 nan 0.000 0.449 212 S N 0.299 116.000 115.700 0.002 0.000 2.368 212 S HA -0.230 4.240 4.470 0.000 0.000 0.225 212 S C 2.104 176.590 174.600 -0.189 0.000 1.030 212 S CA 1.230 59.394 58.200 -0.060 0.000 0.999 212 S CB -0.337 62.819 63.200 -0.073 0.000 0.844 212 S HN 0.081 nan 8.310 nan 0.000 0.459 213 Q N 0.948 120.631 119.800 -0.195 0.000 2.084 213 Q HA 0.043 4.383 4.340 0.000 0.000 0.202 213 Q C 2.050 177.916 176.000 -0.223 0.000 0.978 213 Q CA 1.319 56.956 55.803 -0.277 0.000 0.844 213 Q CB -0.685 27.930 28.738 -0.205 0.000 0.898 213 Q HN 0.526 nan 8.270 nan 0.000 0.426 214 L N -0.426 120.722 121.223 -0.125 0.000 2.093 214 L HA -0.050 4.290 4.340 0.000 0.000 0.208 214 L C 1.929 178.762 176.870 -0.061 0.000 1.085 214 L CA 1.280 56.067 54.840 -0.089 0.000 0.755 214 L CB -0.745 41.285 42.059 -0.048 0.000 0.904 214 L HN 0.380 nan 8.230 nan 0.000 0.435 215 L N -0.459 120.748 121.223 -0.026 0.000 1.989 215 L HA -0.213 4.127 4.340 0.000 0.000 0.211 215 L C 2.378 179.319 176.870 0.117 0.000 1.071 215 L CA 1.928 56.815 54.840 0.078 0.000 0.749 215 L CB -0.509 41.639 42.059 0.148 0.000 0.890 215 L HN 0.266 nan 8.230 nan 0.000 0.431 216 I N -0.377 120.110 120.570 -0.138 0.000 2.127 216 I HA -0.360 3.810 4.170 0.000 0.000 0.241 216 I C 2.169 178.110 176.117 -0.293 0.000 1.075 216 I CA 1.490 62.482 61.300 -0.513 0.000 1.334 216 I CB -0.594 36.725 38.000 -1.136 0.000 1.040 216 I HN 0.378 nan 8.210 nan 0.000 0.405 217 N N 0.390 118.925 118.700 -0.276 0.000 2.058 217 N HA -0.140 4.600 4.740 0.000 0.000 0.191 217 N C 1.882 177.317 175.510 -0.126 0.000 1.037 217 N CA 1.995 54.916 53.050 -0.215 0.000 0.848 217 N CB -0.789 37.587 38.487 -0.185 0.000 1.021 217 N HN 0.316 nan 8.380 nan 0.000 0.422 218 T N 1.691 116.206 114.554 -0.066 0.000 2.737 218 T HA 0.046 4.396 4.350 0.000 0.000 0.265 218 T C 2.124 176.821 174.700 -0.005 0.000 1.038 218 T CA 0.684 62.760 62.100 -0.039 0.000 1.144 218 T CB -0.191 68.667 68.868 -0.017 0.000 0.866 218 T HN 0.155 nan 8.240 nan 0.000 0.434 219 I N 0.644 121.285 120.570 0.118 0.000 2.252 219 I HA -0.153 4.017 4.170 0.000 0.000 0.245 219 I C 2.605 178.863 176.117 0.235 0.000 1.102 219 I CA 1.233 62.668 61.300 0.225 0.000 1.385 219 I CB -0.350 37.868 38.000 0.364 0.000 1.064 219 I HN 0.241 nan 8.210 nan 0.000 0.414 220 M N 0.344 120.020 119.600 0.126 0.000 2.108 220 M HA -0.215 4.265 4.480 0.000 0.000 0.261 220 M C 2.623 178.753 176.300 -0.282 0.000 1.066 220 M CA 2.227 57.334 55.300 -0.323 0.000 1.107 220 M CB -0.481 31.703 32.600 -0.693 0.000 1.356 220 M HN 0.389 nan 8.290 nan 0.000 0.406 221 S N 0.169 115.755 115.700 -0.189 0.000 2.419 221 S HA -0.133 4.337 4.470 0.000 0.000 0.233 221 S C 1.662 176.175 174.600 -0.145 0.000 1.016 221 S CA 1.014 59.123 58.200 -0.152 0.000 0.974 221 S CB -0.389 62.734 63.200 -0.128 0.000 0.786 221 S HN 0.462 nan 8.310 nan 0.000 0.492 222 K N -0.122 120.131 120.400 -0.245 0.000 2.439 222 K HA 0.144 4.465 4.320 0.000 0.000 0.197 222 K C -0.750 175.373 176.600 -0.794 0.000 1.041 222 K CA 0.472 56.417 56.287 -0.570 0.000 0.970 222 K CB -0.034 31.974 32.500 -0.820 0.000 0.773 222 K HN 0.424 nan 8.250 nan 0.000 0.479 223 F N -0.877 119.197 119.950 0.206 0.000 2.529 223 F HA 0.204 4.731 4.527 0.000 0.000 0.320 223 F C 1.154 177.163 175.800 0.349 0.000 1.118 223 F CA -0.900 57.270 58.000 0.283 0.000 0.915 223 F CB 1.974 41.199 39.000 0.375 0.000 1.161 223 F HN -0.273 nan 8.300 nan 0.000 0.445 224 S N 0.605 116.475 115.700 0.283 0.000 2.370 224 S HA -0.103 4.367 4.470 0.000 0.000 0.226 224 S C 0.151 174.563 174.600 -0.314 0.000 1.033 224 S CA 1.227 59.396 58.200 -0.052 0.000 1.011 224 S CB -0.336 62.768 63.200 -0.160 0.000 0.852 224 S HN 0.496 nan 8.310 nan 0.000 0.457 225 H N -1.252 117.920 119.070 0.171 0.000 2.894 225 H HA 0.629 5.185 4.556 0.000 0.000 0.367 225 H C 0.272 175.240 175.328 -0.599 0.000 1.144 225 H CA -0.159 55.734 56.048 -0.259 0.000 1.180 225 H CB 1.604 31.312 29.762 -0.088 0.000 1.758 225 H HN 0.378 nan 8.280 nan 0.000 0.541 226 G N 0.577 108.594 108.800 -1.305 0.000 2.428 226 G HA2 0.386 4.346 3.960 0.000 0.000 0.304 226 G HA3 0.386 4.346 3.960 0.000 0.000 0.304 226 G C -2.168 171.895 174.900 -1.394 0.000 1.303 226 G CA -0.664 43.684 45.100 -1.254 0.000 0.825 226 G HN 0.440 nan 8.290 nan 0.000 0.484 227 L N -0.008 120.559 121.223 -1.094 0.000 2.439 227 L HA 0.761 5.101 4.340 0.000 0.000 0.270 227 L C -1.614 175.172 176.870 -0.139 0.000 0.972 227 L CA -0.841 53.648 54.840 -0.585 0.000 0.836 227 L CB 1.754 43.267 42.059 -0.910 0.000 1.255 227 L HN 0.691 nan 8.230 nan 0.000 0.404 228 W N 7.776 129.123 121.300 0.079 0.000 2.349 228 W HA 0.513 5.174 4.660 0.000 0.000 0.309 228 W C -1.196 175.241 176.519 -0.137 0.000 1.083 228 W CA -1.060 56.324 57.345 0.065 0.000 1.224 228 W CB 1.294 30.894 29.460 0.233 0.000 1.256 228 W HN 0.430 nan 8.180 nan 0.000 0.461 229 I N 5.493 126.150 120.570 0.146 0.000 2.330 229 I HA 0.132 4.302 4.170 0.000 0.000 0.289 229 I C 0.305 176.563 176.117 0.235 0.000 1.001 229 I CA -0.271 61.089 61.300 0.100 0.000 1.193 229 I CB 1.470 39.471 38.000 0.002 0.000 1.345 229 I HN 0.154 nan 8.210 nan 0.000 0.461 230 S N 5.941 121.743 115.700 0.171 0.000 2.513 230 S HA 0.581 5.051 4.470 0.000 0.000 0.299 230 S C -1.407 173.316 174.600 0.206 0.000 1.087 230 S CA -0.428 57.934 58.200 0.270 0.000 1.012 230 S CB 1.133 64.480 63.200 0.244 0.000 1.044 230 S HN 0.441 nan 8.310 nan 0.000 0.485 231 Y N 3.207 123.579 120.300 0.120 0.000 2.406 231 Y HA 0.675 5.225 4.550 0.000 0.000 0.340 231 Y C -0.943 175.013 175.900 0.093 0.000 0.975 231 Y CA -0.453 57.679 58.100 0.054 0.000 1.056 231 Y CB 1.407 39.908 38.460 0.068 0.000 1.210 231 Y HN 0.635 nan 8.280 nan 0.000 0.448 232 D N 6.090 126.172 120.400 -0.529 0.000 2.653 232 D HA 0.265 4.906 4.640 0.000 0.000 0.258 232 D C -3.020 173.009 176.300 -0.452 0.000 1.252 232 D CA -1.110 52.722 54.000 -0.280 0.000 0.777 232 D CB 2.862 43.639 40.800 -0.038 0.000 1.339 232 D HN 0.205 nan 8.370 nan 0.000 0.422 233 P HA 0.418 nan 4.420 nan 0.000 0.276 233 P C -0.513 176.594 177.300 -0.321 0.000 1.252 233 P CA -0.409 62.303 63.100 -0.647 0.000 0.802 233 P CB 0.936 32.366 31.700 -0.449 0.000 1.035 234 I N -3.842 116.548 120.570 -0.299 0.000 2.828 234 I HA 0.611 4.782 4.170 0.000 0.000 0.302 234 I C 1.220 177.350 176.117 0.021 0.000 1.101 234 I CA -1.042 60.202 61.300 -0.094 0.000 1.031 234 I CB 1.808 39.730 38.000 -0.131 0.000 1.231 234 I HN 0.341 nan 8.210 nan 0.000 0.427 235 G N 2.788 111.653 108.800 0.108 0.000 2.448 235 G HA2 0.352 4.313 3.960 0.000 0.000 0.219 235 G HA3 0.352 4.313 3.960 0.000 0.000 0.219 235 G C 0.828 175.878 174.900 0.250 0.000 1.127 235 G CA 0.514 45.735 45.100 0.201 0.000 0.766 235 G HN 1.634 nan 8.290 nan 0.000 0.552 236 G N -1.200 107.661 108.800 0.101 0.000 2.911 236 G HA2 0.194 4.154 3.960 0.000 0.000 0.686 236 G HA3 0.194 4.154 3.960 0.000 0.000 0.686 236 G C 0.561 175.464 174.900 0.005 0.000 1.136 236 G CA 0.399 45.498 45.100 -0.002 0.000 0.764 236 G HN 1.142 nan 8.290 nan 0.000 0.626 237 S N 0.530 116.202 115.700 -0.047 0.000 2.502 237 S HA 0.206 4.677 4.470 0.000 0.000 0.215 237 S C 0.851 175.446 174.600 -0.008 0.000 1.009 237 S CA 0.418 58.608 58.200 -0.017 0.000 0.908 237 S CB 0.255 63.441 63.200 -0.023 0.000 0.801 237 S HN 0.788 nan 8.310 nan 0.000 0.505 238 Q N 2.822 122.614 119.800 -0.013 0.000 2.395 238 Q HA 0.326 4.666 4.340 0.000 0.000 0.271 238 Q C -2.460 173.550 176.000 0.017 0.000 1.026 238 Q CA -1.266 54.537 55.803 -0.001 0.000 0.900 238 Q CB -0.050 28.685 28.738 -0.005 0.000 1.266 238 Q HN 0.269 nan 8.270 nan 0.000 0.430 239 P HA -0.045 nan 4.420 nan 0.000 0.269 239 P C -0.088 177.225 177.300 0.021 0.000 1.215 239 P CA -0.104 63.005 63.100 0.015 0.000 0.780 239 P CB 0.317 32.023 31.700 0.009 0.000 0.898 240 N N -0.286 118.427 118.700 0.022 0.000 2.701 240 N HA -0.266 4.475 4.740 0.000 0.000 0.252 240 N C -0.745 174.788 175.510 0.039 0.000 1.002 240 N CA 0.765 53.829 53.050 0.025 0.000 0.758 240 N CB -1.754 36.742 38.487 0.016 0.000 0.937 240 N HN 0.437 nan 8.380 nan 0.000 0.538 241 D N 0.269 120.703 120.400 0.057 0.000 2.347 241 D HA 0.232 4.872 4.640 0.000 0.000 0.235 241 D C 0.644 177.001 176.300 0.096 0.000 1.149 241 D CA -0.535 53.523 54.000 0.097 0.000 0.850 241 D CB 0.538 41.423 40.800 0.141 0.000 1.061 241 D HN 0.343 nan 8.370 nan 0.000 0.487 242 R N 3.198 123.744 120.500 0.076 0.000 2.466 242 R HA 0.095 4.436 4.340 0.000 0.000 0.279 242 R C 1.349 177.671 176.300 0.037 0.000 0.976 242 R CA -0.418 55.710 56.100 0.046 0.000 1.081 242 R CB 0.041 30.348 30.300 0.013 0.000 1.215 242 R HN 0.413 nan 8.270 nan 0.000 0.546 243 F N 1.464 121.349 119.950 -0.107 0.000 2.063 243 F HA -0.216 4.311 4.527 0.000 0.000 0.298 243 F C 2.224 177.951 175.800 -0.122 0.000 1.109 243 F CA 2.145 60.019 58.000 -0.211 0.000 1.212 243 F CB -0.412 38.252 39.000 -0.559 0.000 0.973 243 F HN 0.083 nan 8.300 nan 0.000 0.480 244 G N -0.472 108.425 108.800 0.162 0.000 2.459 244 G HA2 -0.262 3.698 3.960 0.000 0.000 0.217 244 G HA3 -0.262 3.698 3.960 0.000 0.000 0.217 244 G C 1.814 176.687 174.900 -0.044 0.000 1.183 244 G CA 1.052 46.199 45.100 0.079 0.000 0.776 244 G HN 0.668 nan 8.290 nan 0.000 0.552 245 A N 0.752 123.556 122.820 -0.027 0.000 1.892 245 A HA -0.046 4.274 4.320 0.000 0.000 0.218 245 A C 2.442 179.977 177.584 -0.083 0.000 1.188 245 A CA 1.572 53.584 52.037 -0.042 0.000 0.631 245 A CB -0.436 18.551 19.000 -0.021 0.000 0.822 245 A HN 0.396 nan 8.150 nan 0.000 0.447 246 I N -1.313 119.180 120.570 -0.129 0.000 2.179 246 I HA -0.293 3.877 4.170 0.000 0.000 0.242 246 I C 2.718 178.716 176.117 -0.198 0.000 1.088 246 I CA 1.958 63.163 61.300 -0.159 0.000 1.357 246 I CB -0.256 37.625 38.000 -0.197 0.000 1.051 246 I HN 0.498 nan 8.210 nan 0.000 0.409 247 M N 0.405 119.812 119.600 -0.322 0.000 2.080 247 M HA -0.308 4.172 4.480 0.000 0.000 0.260 247 M C 2.345 178.569 176.300 -0.126 0.000 1.068 247 M CA 1.995 57.119 55.300 -0.294 0.000 1.109 247 M CB -0.146 32.199 32.600 -0.425 0.000 1.342 247 M HN 0.154 nan 8.290 nan 0.000 0.405 248 Q N -0.816 118.928 119.800 -0.093 0.000 2.079 248 Q HA -0.131 4.209 4.340 0.000 0.000 0.200 248 Q C 2.115 178.098 176.000 -0.028 0.000 0.974 248 Q CA 1.879 57.659 55.803 -0.038 0.000 0.840 248 Q CB -0.145 28.577 28.738 -0.026 0.000 0.898 248 Q HN 0.551 nan 8.270 nan 0.000 0.430 249 S N 1.641 117.317 115.700 -0.041 0.000 2.359 249 S HA -0.232 4.239 4.470 0.000 0.000 0.222 249 S C 1.666 176.252 174.600 -0.023 0.000 1.038 249 S CA 1.911 60.094 58.200 -0.029 0.000 1.051 249 S CB -0.589 62.589 63.200 -0.036 0.000 0.944 249 S HN 0.628 nan 8.310 nan 0.000 0.433 250 N N 0.610 119.289 118.700 -0.035 0.000 2.494 250 N HA 0.045 4.785 4.740 0.000 0.000 0.182 250 N C 1.552 177.062 175.510 -0.000 0.000 1.076 250 N CA 0.337 53.375 53.050 -0.020 0.000 0.908 250 N CB -0.200 38.268 38.487 -0.031 0.000 0.967 250 N HN 0.247 nan 8.380 nan 0.000 0.449 251 L N -0.037 121.188 121.223 0.004 0.000 2.270 251 L HA 0.148 4.488 4.340 0.000 0.000 0.210 251 L C 1.853 178.741 176.870 0.031 0.000 1.104 251 L CA 0.909 55.770 54.840 0.036 0.000 0.804 251 L CB -0.067 42.031 42.059 0.065 0.000 0.937 251 L HN 0.034 nan 8.230 nan 0.000 0.450 252 K N -0.260 120.151 120.400 0.018 0.000 2.487 252 K HA 0.006 4.327 4.320 0.000 0.000 0.192 252 K C 1.241 177.848 176.600 0.012 0.000 1.027 252 K CA 0.825 57.122 56.287 0.016 0.000 1.054 252 K CB 0.083 32.590 32.500 0.011 0.000 0.824 252 K HN 0.427 nan 8.250 nan 0.000 0.510 253 E N -2.073 118.134 120.200 0.012 0.000 2.564 253 E HA -0.005 4.345 4.350 0.000 0.000 0.203 253 E C 1.496 178.105 176.600 0.016 0.000 0.867 253 E CA 0.608 57.015 56.400 0.011 0.000 1.250 253 E CB 0.294 29.998 29.700 0.006 0.000 1.215 253 E HN 0.280 nan 8.360 nan 0.000 0.566 254 S N 1.224 116.936 115.700 0.019 0.000 2.368 254 S HA -0.042 4.428 4.470 0.000 0.000 0.224 254 S C 1.861 176.478 174.600 0.027 0.000 1.029 254 S CA 0.728 58.944 58.200 0.026 0.000 0.988 254 S CB -0.059 63.160 63.200 0.032 0.000 0.838 254 S HN 0.036 nan 8.310 nan 0.000 0.462 255 R N 1.044 121.559 120.500 0.025 0.000 2.446 255 R HA 0.300 4.641 4.340 0.000 0.000 0.254 255 R C 0.241 176.545 176.300 0.007 0.000 0.918 255 R CA 0.235 56.344 56.100 0.016 0.000 1.069 255 R CB -0.932 29.372 30.300 0.008 0.000 1.194 255 R HN 0.661 nan 8.270 nan 0.000 0.534 256 N N 1.218 119.925 118.700 0.013 0.000 2.699 256 N HA -0.218 4.523 4.740 0.000 0.000 0.256 256 N C -1.159 174.357 175.510 0.010 0.000 0.993 256 N CA 0.192 53.249 53.050 0.012 0.000 0.759 256 N CB -0.328 38.165 38.487 0.010 0.000 0.906 256 N HN -0.025 nan 8.380 nan 0.000 0.541 257 L N 1.166 122.400 121.223 0.018 0.000 2.303 257 L HA 0.544 4.884 4.340 0.000 0.000 0.266 257 L C 0.226 177.138 176.870 0.070 0.000 1.011 257 L CA -0.434 54.423 54.840 0.027 0.000 0.818 257 L CB 1.703 43.755 42.059 -0.011 0.000 1.326 257 L HN 0.276 nan 8.230 nan 0.000 0.435 258 E N 0.985 121.242 120.200 0.095 0.000 2.312 258 E HA 0.548 4.898 4.350 0.000 0.000 0.267 258 E C -1.489 175.180 176.600 0.115 0.000 0.894 258 E CA -0.737 55.711 56.400 0.079 0.000 0.773 258 E CB 2.135 31.851 29.700 0.027 0.000 1.241 258 E HN 0.461 nan 8.360 nan 0.000 0.432 259 M N 2.583 122.208 119.600 0.043 0.000 2.158 259 M HA 0.243 4.723 4.480 0.000 0.000 0.326 259 M C -2.202 174.068 176.300 -0.049 0.000 1.014 259 M CA -1.886 53.400 55.300 -0.023 0.000 0.961 259 M CB 1.358 33.928 32.600 -0.051 0.000 1.327 259 M HN 0.341 nan 8.290 nan 0.000 0.393 260 P HA -0.093 nan 4.420 nan 0.000 0.220 260 P C 1.129 178.394 177.300 -0.058 0.000 1.148 260 P CA 1.298 64.326 63.100 -0.119 0.000 0.803 260 P CB 0.096 31.592 31.700 -0.341 0.000 0.782 261 T N -5.003 109.533 114.554 -0.029 0.000 3.132 261 T HA 0.182 4.532 4.350 0.000 0.000 0.274 261 T C 1.280 175.995 174.700 0.025 0.000 1.011 261 T CA -0.287 61.801 62.100 -0.021 0.000 0.899 261 T CB -0.738 68.194 68.868 0.106 0.000 1.089 261 T HN -0.174 nan 8.240 nan 0.000 0.543 262 L N 1.044 122.283 121.223 0.027 0.000 2.042 262 L HA 0.118 4.458 4.340 0.000 0.000 0.210 262 L C 2.046 178.943 176.870 0.045 0.000 1.076 262 L CA 1.861 56.735 54.840 0.056 0.000 0.749 262 L CB -0.533 41.545 42.059 0.033 0.000 0.893 262 L HN 0.246 nan 8.230 nan 0.000 0.432 263 M N -1.848 117.749 119.600 -0.006 0.000 2.388 263 M HA -0.007 4.473 4.480 0.000 0.000 0.265 263 M C 2.129 178.379 176.300 -0.083 0.000 1.088 263 M CA 1.179 56.468 55.300 -0.019 0.000 1.134 263 M CB -1.591 30.997 32.600 -0.019 0.000 1.384 263 M HN 0.187 nan 8.290 nan 0.000 0.447 264 T N -0.192 114.246 114.554 -0.193 0.000 2.708 264 T HA -0.138 4.212 4.350 0.000 0.000 0.266 264 T C 0.401 174.815 174.700 -0.477 0.000 1.037 264 T CA 1.249 63.099 62.100 -0.416 0.000 1.146 264 T CB -0.358 68.088 68.868 -0.703 0.000 0.865 264 T HN 0.334 nan 8.240 nan 0.000 0.435 265 Y N 2.956 123.274 120.300 0.029 0.000 2.921 265 Y HA 0.297 4.847 4.550 0.000 0.000 0.346 265 Y C 1.166 177.118 175.900 0.086 0.000 1.182 265 Y CA -1.163 56.981 58.100 0.074 0.000 1.319 265 Y CB -0.122 38.408 38.460 0.117 0.000 1.403 265 Y HN 0.224 nan 8.280 nan 0.000 0.554 266 N N -0.394 118.385 118.700 0.131 0.000 2.280 266 N HA -0.002 4.738 4.740 0.000 0.000 0.192 266 N C -0.018 175.513 175.510 0.035 0.000 1.109 266 N CA 0.092 53.186 53.050 0.073 0.000 0.855 266 N CB 0.375 38.886 38.487 0.040 0.000 0.974 266 N HN 0.357 nan 8.380 nan 0.000 0.482 267 S N -0.423 115.319 115.700 0.069 0.000 2.599 267 S HA 0.365 4.835 4.470 0.000 0.000 0.294 267 S C 0.910 175.552 174.600 0.070 0.000 1.094 267 S CA -0.802 57.413 58.200 0.025 0.000 0.931 267 S CB 2.498 65.714 63.200 0.026 0.000 1.093 267 S HN 0.204 nan 8.310 nan 0.000 0.488 268 K N 0.771 121.177 120.400 0.009 0.000 2.152 268 K HA -0.152 4.168 4.320 0.000 0.000 0.206 268 K C 1.110 177.771 176.600 0.102 0.000 1.048 268 K CA 1.845 58.147 56.287 0.025 0.000 0.933 268 K CB -0.404 32.077 32.500 -0.032 0.000 0.721 268 K HN 0.596 nan 8.250 nan 0.000 0.447 269 E N 1.458 121.707 120.200 0.082 0.000 2.028 269 E HA -0.099 4.251 4.350 0.000 0.000 0.191 269 E C 1.928 178.604 176.600 0.126 0.000 0.988 269 E CA 1.532 57.985 56.400 0.089 0.000 0.799 269 E CB -0.009 29.726 29.700 0.059 0.000 0.755 269 E HN 0.328 nan 8.360 nan 0.000 0.447 270 K N -0.351 120.142 120.400 0.155 0.000 2.063 270 K HA -0.194 4.126 4.320 0.000 0.000 0.208 270 K C 2.166 178.925 176.600 0.264 0.000 1.048 270 K CA 1.397 57.820 56.287 0.227 0.000 0.928 270 K CB -0.328 32.329 32.500 0.262 0.000 0.713 270 K HN 0.142 nan 8.250 nan 0.000 0.442 271 Y N 1.270 121.644 120.300 0.123 0.000 2.070 271 Y HA -0.330 4.220 4.550 0.000 0.000 0.280 271 Y C 2.283 178.207 175.900 0.041 0.000 1.148 271 Y CA 1.849 59.938 58.100 -0.018 0.000 1.125 271 Y CB -0.361 38.112 38.460 0.023 0.000 0.975 271 Y HN 0.081 nan 8.280 nan 0.000 0.492 272 A N -0.361 122.645 122.820 0.309 0.000 1.978 272 A HA -0.249 4.071 4.320 0.000 0.000 0.220 272 A C 2.374 180.074 177.584 0.193 0.000 1.170 272 A CA 2.091 54.281 52.037 0.255 0.000 0.636 272 A CB -1.405 17.685 19.000 0.150 0.000 0.810 272 A HN 0.649 nan 8.150 nan 0.000 0.448 273 S N 0.158 115.907 115.700 0.082 0.000 2.440 273 S HA -0.226 4.244 4.470 0.000 0.000 0.238 273 S C 1.796 176.336 174.600 -0.099 0.000 1.010 273 S CA 1.307 59.517 58.200 0.017 0.000 0.972 273 S CB -0.522 62.698 63.200 0.032 0.000 0.774 273 S HN 0.661 nan 8.310 nan 0.000 0.501 274 R N -0.306 120.031 120.500 -0.271 0.000 2.237 274 R HA 0.072 4.413 4.340 0.000 0.000 0.219 274 R C 1.133 177.008 176.300 -0.710 0.000 1.080 274 R CA 1.191 56.908 56.100 -0.640 0.000 0.995 274 R CB -0.190 29.377 30.300 -1.222 0.000 0.875 274 R HN 0.585 nan 8.270 nan 0.000 0.462 275 W N 0.778 121.885 121.300 -0.321 0.000 3.102 275 W HA 0.150 4.811 4.660 0.000 0.000 0.401 275 W C 1.165 177.588 176.519 -0.160 0.000 1.070 275 W CA -0.047 57.130 57.345 -0.280 0.000 1.921 275 W CB 0.218 29.519 29.460 -0.265 0.000 1.118 275 W HN 0.185 nan 8.180 nan 0.000 0.647 276 S N 0.440 116.140 115.700 -0.001 0.000 2.440 276 S HA -0.190 4.280 4.470 0.000 0.000 0.238 276 S C 1.970 176.569 174.600 -0.001 0.000 1.010 276 S CA 1.307 59.513 58.200 0.010 0.000 0.972 276 S CB -0.319 62.871 63.200 -0.017 0.000 0.774 276 S HN 0.131 nan 8.310 nan 0.000 0.501 277 A N 1.616 124.407 122.820 -0.048 0.000 2.067 277 A HA 0.528 4.848 4.320 0.000 0.000 0.219 277 A C 1.342 178.927 177.584 0.001 0.000 1.158 277 A CA 0.756 52.763 52.037 -0.050 0.000 0.661 277 A CB -0.995 17.934 19.000 -0.118 0.000 0.801 277 A HN 0.875 nan 8.150 nan 0.000 0.452 278 A N 0.552 123.404 122.820 0.054 0.000 2.409 278 A HA 0.501 4.821 4.320 0.000 0.000 0.262 278 A C -0.745 176.940 177.584 0.169 0.000 1.113 278 A CA -1.020 51.119 52.037 0.170 0.000 0.790 278 A CB 0.273 19.442 19.000 0.282 0.000 1.046 278 A HN 0.250 nan 8.150 nan 0.000 0.496 279 P HA -0.087 nan 4.420 nan 0.000 0.225 279 P C 0.085 177.464 177.300 0.133 0.000 1.156 279 P CA 0.985 64.174 63.100 0.148 0.000 0.787 279 P CB 0.047 31.841 31.700 0.157 0.000 0.802 280 N N -0.170 118.626 118.700 0.160 0.000 2.573 280 N HA 0.354 5.094 4.740 0.000 0.000 0.262 280 N C -1.684 173.898 175.510 0.120 0.000 1.029 280 N CA -0.439 52.685 53.050 0.123 0.000 0.882 280 N CB 1.401 39.959 38.487 0.119 0.000 1.204 280 N HN -0.333 nan 8.380 nan 0.000 0.519 281 V N 5.049 125.017 119.914 0.090 0.000 2.483 281 V HA 0.511 4.632 4.120 0.000 0.000 0.297 281 V C -0.181 175.938 176.094 0.040 0.000 1.027 281 V CA -0.543 61.798 62.300 0.068 0.000 0.855 281 V CB 1.488 33.364 31.823 0.089 0.000 0.995 281 V HN 0.584 nan 8.190 nan 0.000 0.424 282 I N 4.699 125.278 120.570 0.015 0.000 2.509 282 I HA 0.687 4.857 4.170 0.000 0.000 0.293 282 I C -0.923 175.188 176.117 -0.010 0.000 1.020 282 I CA -0.952 60.354 61.300 0.009 0.000 1.088 282 I CB 2.294 40.300 38.000 0.009 0.000 1.267 282 I HN 0.377 nan 8.210 nan 0.000 0.430 283 V N 6.908 126.821 119.914 -0.002 0.000 2.808 283 V HA 0.556 4.676 4.120 0.000 0.000 0.308 283 V C -1.299 174.790 176.094 -0.009 0.000 1.099 283 V CA -0.340 61.952 62.300 -0.014 0.000 0.920 283 V CB 2.332 34.159 31.823 0.007 0.000 1.014 283 V HN 0.784 nan 8.190 nan 0.000 0.425 284 N N 3.027 121.716 118.700 -0.019 0.000 2.284 284 N HA 0.433 5.174 4.740 0.000 0.000 0.289 284 N C -1.727 173.776 175.510 -0.011 0.000 1.179 284 N CA -0.509 52.540 53.050 -0.002 0.000 0.774 284 N CB 2.484 40.979 38.487 0.014 0.000 1.548 284 N HN 0.910 nan 8.380 nan 0.000 0.473 285 D N -0.205 120.202 120.400 0.012 0.000 2.354 285 D HA 0.155 4.795 4.640 0.000 0.000 0.247 285 D C 1.136 177.502 176.300 0.111 0.000 1.138 285 D CA -0.348 53.667 54.000 0.026 0.000 0.958 285 D CB 0.814 41.618 40.800 0.007 0.000 1.144 285 D HN 0.177 nan 8.370 nan 0.000 0.458 286 M N -0.188 119.510 119.600 0.164 0.000 2.476 286 M HA 0.011 4.491 4.480 0.000 0.000 0.262 286 M C 1.551 178.027 176.300 0.293 0.000 1.079 286 M CA 0.645 56.078 55.300 0.221 0.000 1.104 286 M CB -1.130 31.627 32.600 0.261 0.000 1.409 286 M HN 0.673 nan 8.290 nan 0.000 0.467 287 W N 1.869 123.234 121.300 0.109 0.000 2.409 287 W HA -0.150 4.510 4.660 0.000 0.000 0.299 287 W C 1.479 178.105 176.519 0.178 0.000 1.203 287 W CA 1.228 58.666 57.345 0.156 0.000 1.298 287 W CB -0.001 29.513 29.460 0.089 0.000 1.127 287 W HN 0.311 nan 8.180 nan 0.000 0.528 288 E N 0.425 120.713 120.200 0.147 0.000 2.085 288 E HA -0.271 4.079 4.350 0.000 0.000 0.194 288 E C 2.074 178.659 176.600 -0.025 0.000 0.994 288 E CA 1.642 58.046 56.400 0.005 0.000 0.801 288 E CB -0.360 29.370 29.700 0.050 0.000 0.743 288 E HN 0.175 nan 8.360 nan 0.000 0.453 289 I N 0.891 121.490 120.570 0.048 0.000 2.163 289 I HA -0.259 3.911 4.170 0.000 0.000 0.243 289 I C 2.378 178.525 176.117 0.049 0.000 1.085 289 I CA 1.236 62.563 61.300 0.045 0.000 1.347 289 I CB -1.058 36.990 38.000 0.081 0.000 1.044 289 I HN 0.104 nan 8.210 nan 0.000 0.408 290 F N 2.875 122.766 119.950 -0.098 0.000 2.091 290 F HA -0.267 4.261 4.527 0.000 0.000 0.299 290 F C 2.361 178.011 175.800 -0.249 0.000 1.103 290 F CA 1.837 59.750 58.000 -0.145 0.000 1.228 290 F CB -0.602 38.271 39.000 -0.212 0.000 0.984 290 F HN 0.168 nan 8.300 nan 0.000 0.477 291 N N 0.224 118.638 118.700 -0.476 0.000 2.270 291 N HA -0.035 4.705 4.740 0.000 0.000 0.181 291 N C 1.878 177.197 175.510 -0.318 0.000 1.016 291 N CA 1.268 53.994 53.050 -0.539 0.000 0.870 291 N CB -0.465 37.723 38.487 -0.498 0.000 0.979 291 N HN 0.433 nan 8.380 nan 0.000 0.431 292 A N 0.416 123.115 122.820 -0.201 0.000 1.956 292 A HA 0.066 4.386 4.320 0.000 0.000 0.212 292 A C 1.890 179.409 177.584 -0.109 0.000 1.188 292 A CA 0.681 52.639 52.037 -0.130 0.000 0.675 292 A CB 0.097 19.049 19.000 -0.080 0.000 0.845 292 A HN 0.189 nan 8.150 nan 0.000 0.455 293 Q N -1.007 118.735 119.800 -0.097 0.000 2.280 293 Q HA 0.252 4.592 4.340 0.000 0.000 0.244 293 Q C -0.679 175.286 176.000 -0.060 0.000 0.847 293 Q CA -0.185 55.580 55.803 -0.063 0.000 0.945 293 Q CB 0.849 29.565 28.738 -0.037 0.000 1.115 293 Q HN 0.398 nan 8.270 nan 0.000 0.513 294 I N 4.141 124.662 120.570 -0.082 0.000 2.291 294 I HA 0.244 4.414 4.170 0.000 0.000 0.290 294 I C -2.128 173.919 176.117 -0.116 0.000 1.050 294 I CA -2.823 58.452 61.300 -0.041 0.000 1.245 294 I CB 0.017 38.056 38.000 0.064 0.000 1.405 294 I HN -0.081 nan 8.210 nan 0.000 0.478 295 P HA 0.121 nan 4.420 nan 0.000 0.274 295 P C 0.706 177.948 177.300 -0.096 0.000 1.246 295 P CA -0.209 62.839 63.100 -0.087 0.000 0.795 295 P CB 1.473 33.139 31.700 -0.056 0.000 1.006 296 E N 1.385 121.527 120.200 -0.096 0.000 2.130 296 E HA -0.202 4.148 4.350 0.000 0.000 0.196 296 E C 1.825 178.385 176.600 -0.067 0.000 0.998 296 E CA 2.348 58.695 56.400 -0.089 0.000 0.806 296 E CB -0.936 28.720 29.700 -0.073 0.000 0.738 296 E HN 0.459 nan 8.360 nan 0.000 0.459 297 S N -0.106 115.562 115.700 -0.054 0.000 2.399 297 S HA -0.150 4.320 4.470 0.000 0.000 0.231 297 S C 1.804 176.371 174.600 -0.055 0.000 1.022 297 S CA 1.114 59.287 58.200 -0.045 0.000 0.983 297 S CB -0.302 62.877 63.200 -0.036 0.000 0.803 297 S HN 0.194 nan 8.310 nan 0.000 0.480 298 E N 1.591 121.757 120.200 -0.056 0.000 2.112 298 E HA 0.038 4.388 4.350 0.000 0.000 0.190 298 E C 2.341 178.861 176.600 -0.134 0.000 0.979 298 E CA 0.616 56.970 56.400 -0.076 0.000 0.814 298 E CB -0.246 29.456 29.700 0.004 0.000 0.762 298 E HN 0.587 nan 8.360 nan 0.000 0.460 299 R N 0.994 121.439 120.500 -0.093 0.000 2.073 299 R HA -0.095 4.245 4.340 0.000 0.000 0.234 299 R C 2.468 178.722 176.300 -0.077 0.000 1.134 299 R CA 1.437 57.496 56.100 -0.069 0.000 0.952 299 R CB -0.200 30.059 30.300 -0.068 0.000 0.850 299 R HN 0.013 nan 8.270 nan 0.000 0.433 300 K N 0.820 121.183 120.400 -0.062 0.000 2.032 300 K HA -0.227 4.093 4.320 0.000 0.000 0.209 300 K C 2.240 178.810 176.600 -0.050 0.000 1.048 300 K CA 1.618 57.883 56.287 -0.037 0.000 0.927 300 K CB -0.084 32.403 32.500 -0.023 0.000 0.712 300 K HN 0.046 nan 8.250 nan 0.000 0.441 301 R N 0.711 121.162 120.500 -0.082 0.000 2.083 301 R HA -0.121 4.219 4.340 0.000 0.000 0.237 301 R C 2.381 178.591 176.300 -0.149 0.000 1.137 301 R CA 1.430 57.473 56.100 -0.094 0.000 0.951 301 R CB -0.237 30.002 30.300 -0.102 0.000 0.851 301 R HN 0.232 nan 8.270 nan 0.000 0.434 302 L N 0.138 121.179 121.223 -0.304 0.000 2.046 302 L HA -0.166 4.175 4.340 0.000 0.000 0.208 302 L C 2.705 179.463 176.870 -0.187 0.000 1.077 302 L CA 1.448 55.970 54.840 -0.530 0.000 0.747 302 L CB -0.607 40.841 42.059 -1.017 0.000 0.896 302 L HN 0.293 nan 8.230 nan 0.000 0.432 303 R N 0.147 120.593 120.500 -0.091 0.000 2.117 303 R HA -0.179 4.161 4.340 0.000 0.000 0.243 303 R C 2.553 178.940 176.300 0.146 0.000 1.143 303 R CA 1.869 57.967 56.100 -0.003 0.000 0.968 303 R CB -0.363 29.935 30.300 -0.003 0.000 0.863 303 R HN 0.477 nan 8.270 nan 0.000 0.444 304 S N 0.043 115.799 115.700 0.093 0.000 2.461 304 S HA -0.004 4.466 4.470 0.000 0.000 0.228 304 S C 1.905 176.576 174.600 0.118 0.000 1.005 304 S CA 0.537 58.802 58.200 0.109 0.000 0.942 304 S CB -0.045 63.191 63.200 0.060 0.000 0.776 304 S HN 0.217 nan 8.310 nan 0.000 0.514 305 L N -0.195 121.107 121.223 0.132 0.000 2.221 305 L HA 0.360 4.701 4.340 0.000 0.000 0.202 305 L C 1.301 178.291 176.870 0.199 0.000 1.074 305 L CA 0.475 55.413 54.840 0.162 0.000 0.795 305 L CB -0.003 42.185 42.059 0.215 0.000 0.960 305 L HN 0.358 nan 8.230 nan 0.000 0.458 306 Q N -0.333 119.644 119.800 0.295 0.000 2.487 306 Q HA 0.195 4.535 4.340 0.000 0.000 0.234 306 Q C -1.569 174.642 176.000 0.352 0.000 0.828 306 Q CA -0.375 55.601 55.803 0.289 0.000 0.907 306 Q CB 1.384 30.241 28.738 0.199 0.000 1.462 306 Q HN 0.009 nan 8.270 nan 0.000 0.442 307 F N 3.533 123.594 119.950 0.184 0.000 2.538 307 F HA 0.207 4.734 4.527 0.000 0.000 0.371 307 F C -0.436 175.466 175.800 0.169 0.000 1.087 307 F CA -0.103 57.994 58.000 0.162 0.000 1.250 307 F CB 0.579 39.640 39.000 0.102 0.000 1.110 307 F HN 0.533 nan 8.300 nan 0.000 0.570 308 L N 6.806 127.920 121.223 -0.181 0.000 2.272 308 L HA 0.286 4.627 4.340 0.000 0.000 0.284 308 L C 0.360 177.236 176.870 0.011 0.000 1.045 308 L CA 0.069 54.861 54.840 -0.081 0.000 0.842 308 L CB 0.418 42.247 42.059 -0.384 0.000 1.224 308 L HN 0.595 nan 8.230 nan 0.000 0.430 309 D N 2.232 122.763 120.400 0.219 0.000 2.323 309 D HA 0.009 4.649 4.640 0.000 0.000 0.209 309 D C -0.110 176.268 176.300 0.129 0.000 0.973 309 D CA 0.862 55.022 54.000 0.266 0.000 0.874 309 D CB 0.601 41.536 40.800 0.224 0.000 0.930 309 D HN 0.552 nan 8.370 nan 0.000 0.521 310 E N 1.155 121.393 120.200 0.063 0.000 2.969 310 E HA 0.072 4.422 4.350 0.000 0.000 0.213 310 E C 1.015 177.604 176.600 -0.019 0.000 1.107 310 E CA -0.344 56.074 56.400 0.030 0.000 1.007 310 E CB 1.176 30.897 29.700 0.035 0.000 1.326 310 E HN 0.072 nan 8.360 nan 0.000 0.432 311 L N 1.449 122.663 121.223 -0.016 0.000 2.083 311 L HA -0.162 4.179 4.340 0.000 0.000 0.209 311 L C 2.135 178.964 176.870 -0.070 0.000 1.083 311 L CA 1.946 56.771 54.840 -0.025 0.000 0.752 311 L CB -0.013 42.090 42.059 0.074 0.000 0.899 311 L HN 0.249 nan 8.230 nan 0.000 0.433 312 E N -0.017 120.142 120.200 -0.069 0.000 2.118 312 E HA -0.247 4.104 4.350 0.000 0.000 0.195 312 E C 1.988 178.495 176.600 -0.155 0.000 0.992 312 E CA 1.734 58.047 56.400 -0.146 0.000 0.804 312 E CB -0.153 29.497 29.700 -0.084 0.000 0.741 312 E HN 0.632 nan 8.360 nan 0.000 0.458 313 E N -0.281 119.873 120.200 -0.076 0.000 2.077 313 E HA -0.189 4.162 4.350 0.000 0.000 0.193 313 E C 2.058 178.637 176.600 -0.034 0.000 0.989 313 E CA 1.062 57.443 56.400 -0.032 0.000 0.800 313 E CB -0.241 29.469 29.700 0.016 0.000 0.746 313 E HN 0.231 nan 8.360 nan 0.000 0.452 314 L N 1.947 123.128 121.223 -0.068 0.000 1.989 314 L HA -0.248 4.092 4.340 0.000 0.000 0.211 314 L C 2.290 179.092 176.870 -0.112 0.000 1.071 314 L CA 1.999 56.798 54.840 -0.069 0.000 0.749 314 L CB -0.417 41.548 42.059 -0.155 0.000 0.890 314 L HN -0.061 nan 8.230 nan 0.000 0.431 315 K N -1.070 119.090 120.400 -0.399 0.000 2.009 315 K HA -0.180 4.140 4.320 0.000 0.000 0.210 315 K C 1.928 178.281 176.600 -0.412 0.000 1.049 315 K CA 2.185 57.954 56.287 -0.863 0.000 0.929 315 K CB -0.305 31.242 32.500 -1.587 0.000 0.714 315 K HN 0.271 nan 8.250 nan 0.000 0.440 316 V N 1.463 121.228 119.914 -0.249 0.000 2.282 316 V HA -0.331 3.790 4.120 0.000 0.000 0.249 316 V C 2.571 178.718 176.094 0.088 0.000 1.057 316 V CA 1.862 64.125 62.300 -0.061 0.000 1.032 316 V CB -0.406 31.407 31.823 -0.017 0.000 0.645 316 V HN 0.444 nan 8.190 nan 0.000 0.447 317 M N -0.804 118.856 119.600 0.100 0.000 2.086 317 M HA -0.156 4.324 4.480 0.000 0.000 0.261 317 M C 2.205 178.668 176.300 0.271 0.000 1.067 317 M CA 1.716 57.151 55.300 0.226 0.000 1.116 317 M CB -1.223 31.524 32.600 0.245 0.000 1.348 317 M HN 0.353 nan 8.290 nan 0.000 0.407 318 Q N -0.547 119.369 119.800 0.194 0.000 2.378 318 Q HA -0.005 4.335 4.340 0.000 0.000 0.205 318 Q C 1.885 177.996 176.000 0.186 0.000 0.954 318 Q CA 1.545 57.501 55.803 0.255 0.000 0.901 318 Q CB -0.743 28.167 28.738 0.285 0.000 0.981 318 Q HN 0.696 nan 8.270 nan 0.000 0.483 319 T N -3.547 111.028 114.554 0.035 0.000 3.118 319 T HA -0.035 4.315 4.350 0.000 0.000 0.260 319 T C 0.819 175.271 174.700 -0.413 0.000 1.139 319 T CA 0.654 62.670 62.100 -0.139 0.000 1.085 319 T CB -0.173 68.543 68.868 -0.253 0.000 0.934 319 T HN 0.261 nan 8.240 nan 0.000 0.518 320 H N -0.381 118.486 119.070 -0.339 0.000 2.542 320 H HA 0.420 4.976 4.556 0.000 0.000 0.283 320 H C -0.939 173.951 175.328 -0.731 0.000 1.059 320 H CA -0.427 55.207 56.048 -0.690 0.000 1.162 320 H CB 0.034 28.836 29.762 -1.600 0.000 1.539 320 H HN 0.394 nan 8.280 nan 0.000 0.543 321 Y N 0.519 120.694 120.300 -0.208 0.000 2.462 321 Y HA 0.387 4.937 4.550 0.000 0.000 0.346 321 Y C -0.409 175.296 175.900 -0.325 0.000 0.976 321 Y CA -1.699 56.219 58.100 -0.304 0.000 1.044 321 Y CB 1.521 39.838 38.460 -0.238 0.000 1.230 321 Y HN -0.045 nan 8.280 nan 0.000 0.455 322 I N 0.955 121.302 120.570 -0.371 0.000 2.785 322 I HA 0.700 4.870 4.170 0.000 0.000 0.302 322 I C -1.874 174.074 176.117 -0.280 0.000 1.069 322 I CA -1.434 59.675 61.300 -0.319 0.000 1.045 322 I CB 1.877 39.608 38.000 -0.448 0.000 1.236 322 I HN 0.382 nan 8.210 nan 0.000 0.429 323 L N 5.284 126.445 121.223 -0.104 0.000 2.342 323 L HA 0.670 5.011 4.340 0.000 0.000 0.276 323 L C -0.999 175.830 176.870 -0.069 0.000 0.997 323 L CA -0.488 54.348 54.840 -0.007 0.000 0.838 323 L CB 1.352 43.469 42.059 0.096 0.000 1.224 323 L HN 0.803 nan 8.230 nan 0.000 0.416 324 M N 4.973 124.507 119.600 -0.109 0.000 2.205 324 M HA 0.427 4.907 4.480 0.000 0.000 0.344 324 M C -1.350 174.844 176.300 -0.177 0.000 1.085 324 M CA -0.245 54.955 55.300 -0.166 0.000 1.001 324 M CB 1.056 33.507 32.600 -0.249 0.000 1.626 324 M HN 0.582 nan 8.290 nan 0.000 0.442 325 K N 3.668 123.991 120.400 -0.128 0.000 2.394 325 K HA 0.713 5.033 4.320 0.000 0.000 0.260 325 K C -1.012 175.545 176.600 -0.071 0.000 0.967 325 K CA -0.441 55.797 56.287 -0.081 0.000 0.855 325 K CB 1.716 34.200 32.500 -0.027 0.000 1.101 325 K HN 0.721 nan 8.250 nan 0.000 0.433 326 A N 3.564 126.356 122.820 -0.047 0.000 2.318 326 A HA 0.363 4.683 4.320 0.000 0.000 0.317 326 A C -0.816 176.952 177.584 0.305 0.000 1.159 326 A CA -0.633 51.466 52.037 0.104 0.000 0.799 326 A CB 0.841 19.868 19.000 0.045 0.000 1.194 326 A HN 0.688 nan 8.150 nan 0.000 0.479 327 Q N 0.937 120.906 119.800 0.282 0.000 2.342 327 Q HA 0.610 4.950 4.340 0.000 0.000 0.267 327 Q C -1.125 175.134 176.000 0.433 0.000 1.038 327 Q CA -0.434 55.517 55.803 0.246 0.000 0.832 327 Q CB 2.354 31.162 28.738 0.117 0.000 1.323 327 Q HN 0.858 nan 8.270 nan 0.000 0.448 328 W N 0.000 121.418 121.300 0.197 0.000 2.388 328 W HA 0.000 4.660 4.660 0.000 0.000 0.303 328 W CA 0.000 57.481 57.345 0.227 0.000 1.226 328 W CB 0.000 29.574 29.460 0.191 0.000 1.126 328 W HN 0.000 nan 8.180 nan 0.000 0.535