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 2hyu_1_A DATA FIRST_RESID 31 DATA SEQUENCE NFDAERDALN IETAIKTKGV DEVTIVNILT NRSNAQRQDI AFAYQRRTKK DATA SEQUENCE ELASALKSAL SGHLETVILG LLKTPAQYDA SELKASMKGL GTDEDSLIEI DATA SEQUENCE ICSRTNQELQ EINRVYKEMY KTDLEKDIIS DTSGDFRKLM VALAKGRRAE DATA SEQUENCE DGSVIDYELI DQDARDLYDA GVKRKGTDVP KWISIMTERS VPHLQKVFDR DATA SEQUENCE YKSYSPYDML ESIRKEVKGD LENAFLNLVQ CIQNKPLYFA DRLYDSMKGK DATA SEQUENCE GTRDKVLIRI MVSRSEVDML KIRSEFKRKY GKSLYYYIQQ DTKGDYQKAL DATA SEQUENCE LYLCGGDD 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 31 N HA 0.000 nan 4.740 nan 0.000 0.220 31 N C 0.000 175.574 175.510 0.107 0.000 1.280 31 N CA 0.000 53.094 53.050 0.073 0.000 0.885 31 N CB 0.000 38.532 38.487 0.074 0.000 1.341 32 F N 3.552 123.500 119.950 -0.004 0.000 2.538 32 F HA 0.282 4.808 4.527 -0.001 0.000 0.371 32 F C -0.423 175.377 175.800 -0.000 0.000 1.087 32 F CA 0.192 58.189 58.000 -0.004 0.000 1.250 32 F CB 0.614 39.612 39.000 -0.005 0.000 1.110 32 F HN -0.019 nan 8.300 nan 0.000 0.570 33 D N 5.271 125.226 120.400 -0.742 0.000 2.358 33 D HA 0.335 4.975 4.640 -0.001 0.000 0.253 33 D C 0.492 176.318 176.300 -0.791 0.000 1.288 33 D CA 0.018 53.623 54.000 -0.659 0.000 0.950 33 D CB 1.647 42.284 40.800 -0.271 0.000 1.197 33 D HN 0.706 nan 8.370 nan 0.000 0.550 34 A N 3.797 126.019 122.820 -0.996 0.000 1.908 34 A HA -0.173 4.147 4.320 -0.001 0.000 0.218 34 A C 1.789 179.276 177.584 -0.163 0.000 1.181 34 A CA 1.182 52.941 52.037 -0.464 0.000 0.627 34 A CB -0.096 18.795 19.000 -0.183 0.000 0.818 34 A HN 0.542 nan 8.150 nan 0.000 0.445 35 E N -0.500 119.607 120.200 -0.156 0.000 2.110 35 E HA -0.199 4.150 4.350 -0.001 0.000 0.193 35 E C 2.175 178.739 176.600 -0.061 0.000 0.988 35 E CA 1.220 57.575 56.400 -0.075 0.000 0.804 35 E CB -0.348 29.308 29.700 -0.073 0.000 0.745 35 E HN 0.721 nan 8.360 nan 0.000 0.458 36 R N 0.901 121.345 120.500 -0.093 0.000 2.075 36 R HA -0.134 4.206 4.340 -0.001 0.000 0.232 36 R C 1.625 177.911 176.300 -0.023 0.000 1.126 36 R CA 1.585 57.650 56.100 -0.058 0.000 0.963 36 R CB 0.057 30.312 30.300 -0.074 0.000 0.858 36 R HN -0.006 nan 8.270 nan 0.000 0.435 37 D N 0.444 120.828 120.400 -0.025 0.000 2.117 37 D HA -0.120 4.520 4.640 -0.001 0.000 0.197 37 D C 1.767 178.114 176.300 0.078 0.000 0.987 37 D CA 1.546 55.569 54.000 0.039 0.000 0.829 37 D CB -0.285 40.569 40.800 0.091 0.000 0.961 37 D HN 0.392 nan 8.370 nan 0.000 0.460 38 A N 0.866 123.743 122.820 0.096 0.000 1.902 38 A HA -0.157 4.163 4.320 -0.001 0.000 0.217 38 A C 2.163 179.843 177.584 0.160 0.000 1.181 38 A CA 1.060 53.214 52.037 0.195 0.000 0.623 38 A CB -0.725 18.384 19.000 0.182 0.000 0.818 38 A HN 0.237 nan 8.150 nan 0.000 0.443 39 L N 0.556 121.815 121.223 0.059 0.000 2.017 39 L HA -0.172 4.168 4.340 -0.001 0.000 0.208 39 L C 1.801 178.702 176.870 0.052 0.000 1.073 39 L CA 2.319 57.176 54.840 0.028 0.000 0.745 39 L CB -0.869 41.189 42.059 -0.003 0.000 0.894 39 L HN 0.346 nan 8.230 nan 0.000 0.432 40 N N -0.205 118.525 118.700 0.049 0.000 2.223 40 N HA -0.138 4.601 4.740 -0.001 0.000 0.185 40 N C 1.943 177.492 175.510 0.066 0.000 1.016 40 N CA 1.772 54.850 53.050 0.046 0.000 0.863 40 N CB -0.249 38.258 38.487 0.033 0.000 0.983 40 N HN 0.456 nan 8.380 nan 0.000 0.429 41 I N 1.073 121.701 120.570 0.097 0.000 2.286 41 I HA -0.188 3.982 4.170 -0.001 0.000 0.245 41 I C 2.461 178.670 176.117 0.153 0.000 1.104 41 I CA 0.848 62.207 61.300 0.098 0.000 1.397 41 I CB -0.187 37.859 38.000 0.077 0.000 1.072 41 I HN 0.187 nan 8.210 nan 0.000 0.417 42 E N 0.854 121.211 120.200 0.262 0.000 2.085 42 E HA -0.233 4.116 4.350 -0.001 0.000 0.194 42 E C 2.011 178.681 176.600 0.117 0.000 0.994 42 E CA 2.027 58.584 56.400 0.262 0.000 0.801 42 E CB 0.031 29.806 29.700 0.125 0.000 0.743 42 E HN 0.369 nan 8.360 nan 0.000 0.453 43 T N 0.549 115.149 114.554 0.075 0.000 2.788 43 T HA -0.118 4.232 4.350 -0.001 0.000 0.268 43 T C 1.822 176.548 174.700 0.044 0.000 1.044 43 T CA 1.277 63.404 62.100 0.045 0.000 1.139 43 T CB -0.267 68.620 68.868 0.031 0.000 0.867 43 T HN 0.364 nan 8.240 nan 0.000 0.454 44 A N 1.011 123.860 122.820 0.049 0.000 1.930 44 A HA 0.047 4.367 4.320 -0.001 0.000 0.217 44 A C 2.272 179.877 177.584 0.035 0.000 1.175 44 A CA 0.988 53.047 52.037 0.037 0.000 0.627 44 A CB -0.663 18.357 19.000 0.033 0.000 0.815 44 A HN 0.516 nan 8.150 nan 0.000 0.443 45 I N -0.687 119.912 120.570 0.049 0.000 2.315 45 I HA -0.217 3.952 4.170 -0.001 0.000 0.248 45 I C 2.019 178.161 176.117 0.041 0.000 1.117 45 I CA 1.382 62.708 61.300 0.043 0.000 1.404 45 I CB -0.180 37.859 38.000 0.066 0.000 1.071 45 I HN 0.275 nan 8.210 nan 0.000 0.419 46 K N -0.070 120.358 120.400 0.046 0.000 2.426 46 K HA 0.077 4.397 4.320 -0.001 0.000 0.193 46 K C 0.502 177.116 176.600 0.023 0.000 1.028 46 K CA 0.177 56.483 56.287 0.033 0.000 1.047 46 K CB 0.024 32.543 32.500 0.032 0.000 0.821 46 K HN 0.204 nan 8.250 nan 0.000 0.513 47 T N 2.283 116.850 114.554 0.023 0.000 2.930 47 T HA -0.015 4.335 4.350 -0.001 0.000 0.306 47 T C 0.095 174.804 174.700 0.014 0.000 1.045 47 T CA -0.050 62.060 62.100 0.017 0.000 1.134 47 T CB 0.865 69.744 68.868 0.018 0.000 0.961 47 T HN 0.096 nan 8.240 nan 0.000 0.545 48 K N 1.550 121.957 120.400 0.011 0.000 2.491 48 K HA 0.166 4.486 4.320 -0.001 0.000 0.279 48 K C 1.379 177.983 176.600 0.008 0.000 1.026 48 K CA 0.964 57.256 56.287 0.008 0.000 1.070 48 K CB -0.403 32.101 32.500 0.006 0.000 0.887 48 K HN 0.890 nan 8.250 nan 0.000 0.481 49 G N 1.885 110.689 108.800 0.006 0.000 2.205 49 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.261 49 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.261 49 G C -0.114 174.790 174.900 0.006 0.000 0.980 49 G CA -0.236 44.867 45.100 0.005 0.000 0.632 49 G HN 1.050 nan 8.290 nan 0.000 0.533 50 V N -0.123 119.797 119.914 0.009 0.000 3.456 50 V HA -0.147 3.972 4.120 -0.001 0.000 0.495 50 V C 0.121 176.223 176.094 0.013 0.000 0.682 50 V CA 0.634 62.941 62.300 0.011 0.000 2.042 50 V CB -0.303 31.524 31.823 0.007 0.000 2.479 50 V HN 0.914 nan 8.190 nan 0.000 0.506 51 D N 3.715 124.125 120.400 0.017 0.000 2.522 51 D HA 0.419 5.058 4.640 -0.001 0.000 0.218 51 D C 1.017 177.330 176.300 0.022 0.000 1.149 51 D CA -0.281 53.731 54.000 0.020 0.000 0.981 51 D CB 1.085 41.898 40.800 0.022 0.000 1.041 51 D HN 0.636 nan 8.370 nan 0.000 0.518 52 E N 0.945 121.158 120.200 0.022 0.000 2.110 52 E HA -0.130 4.220 4.350 -0.001 0.000 0.193 52 E C 2.125 178.748 176.600 0.038 0.000 0.988 52 E CA 0.699 57.115 56.400 0.026 0.000 0.804 52 E CB 0.049 29.766 29.700 0.028 0.000 0.745 52 E HN 0.301 nan 8.360 nan 0.000 0.458 53 V N 0.830 120.769 119.914 0.042 0.000 2.255 53 V HA -0.327 3.793 4.120 -0.001 0.000 0.247 53 V C 2.180 178.308 176.094 0.056 0.000 1.051 53 V CA 2.339 64.674 62.300 0.057 0.000 1.018 53 V CB -0.936 30.919 31.823 0.053 0.000 0.641 53 V HN 0.354 nan 8.190 nan 0.000 0.445 54 T N 0.148 114.726 114.554 0.039 0.000 2.746 54 T HA -0.118 4.232 4.350 -0.001 0.000 0.267 54 T C 1.806 176.518 174.700 0.019 0.000 1.039 54 T CA 1.750 63.868 62.100 0.030 0.000 1.142 54 T CB -0.299 68.586 68.868 0.027 0.000 0.866 54 T HN 0.351 nan 8.240 nan 0.000 0.444 55 I N 0.676 121.256 120.570 0.018 0.000 2.179 55 I HA -0.163 4.006 4.170 -0.001 0.000 0.242 55 I C 2.463 178.579 176.117 -0.001 0.000 1.088 55 I CA 1.019 62.322 61.300 0.004 0.000 1.357 55 I CB -0.473 37.527 38.000 -0.001 0.000 1.051 55 I HN 0.101 nan 8.210 nan 0.000 0.409 56 V N 1.053 120.981 119.914 0.023 0.000 2.307 56 V HA -0.287 3.832 4.120 -0.001 0.000 0.245 56 V C 2.005 178.085 176.094 -0.023 0.000 1.045 56 V CA 2.237 64.559 62.300 0.037 0.000 1.024 56 V CB -0.966 30.921 31.823 0.107 0.000 0.651 56 V HN 0.468 nan 8.190 nan 0.000 0.449 57 N N -0.125 118.570 118.700 -0.008 0.000 2.137 57 N HA -0.185 4.554 4.740 -0.001 0.000 0.190 57 N C 1.741 177.130 175.510 -0.202 0.000 1.017 57 N CA 1.602 54.578 53.050 -0.122 0.000 0.859 57 N CB -0.154 38.332 38.487 -0.002 0.000 1.002 57 N HN 0.451 nan 8.380 nan 0.000 0.428 58 I N 0.710 121.222 120.570 -0.097 0.000 2.260 58 I HA -0.170 4.000 4.170 -0.001 0.000 0.237 58 I C 2.036 178.103 176.117 -0.084 0.000 1.075 58 I CA 0.685 61.942 61.300 -0.070 0.000 1.376 58 I CB -0.296 37.698 38.000 -0.009 0.000 1.107 58 I HN 0.053 nan 8.210 nan 0.000 0.420 59 L N 0.645 121.830 121.223 -0.063 0.000 2.127 59 L HA -0.189 4.150 4.340 -0.001 0.000 0.211 59 L C 2.468 179.282 176.870 -0.093 0.000 1.089 59 L CA 1.875 56.677 54.840 -0.062 0.000 0.757 59 L CB -1.042 40.988 42.059 -0.048 0.000 0.899 59 L HN 0.472 nan 8.230 nan 0.000 0.434 60 T N -4.743 109.735 114.554 -0.126 0.000 3.169 60 T HA 0.043 4.392 4.350 -0.001 0.000 0.250 60 T C 1.053 175.631 174.700 -0.203 0.000 1.111 60 T CA 0.143 62.167 62.100 -0.127 0.000 1.010 60 T CB -0.186 68.653 68.868 -0.048 0.000 0.984 60 T HN 0.233 nan 8.240 nan 0.000 0.537 61 N N 1.360 119.919 118.700 -0.236 0.000 2.365 61 N HA 0.215 4.955 4.740 -0.001 0.000 0.257 61 N C -0.664 174.767 175.510 -0.132 0.000 1.287 61 N CA -0.256 52.664 53.050 -0.217 0.000 0.882 61 N CB 0.821 39.120 38.487 -0.312 0.000 1.250 61 N HN 0.260 nan 8.380 nan 0.000 0.507 62 R N 0.583 121.010 120.500 -0.123 0.000 2.744 62 R HA 0.335 4.675 4.340 -0.001 0.000 0.279 62 R C 0.235 176.444 176.300 -0.151 0.000 0.977 62 R CA -0.488 55.526 56.100 -0.144 0.000 0.906 62 R CB 1.632 31.862 30.300 -0.116 0.000 1.197 62 R HN 0.088 nan 8.270 nan 0.000 0.463 63 S N 0.585 116.169 115.700 -0.194 0.000 2.608 63 S HA 0.024 4.493 4.470 -0.001 0.000 0.261 63 S C 1.105 175.622 174.600 -0.138 0.000 1.314 63 S CA -0.455 57.653 58.200 -0.153 0.000 0.992 63 S CB 0.965 64.068 63.200 -0.161 0.000 0.935 63 S HN 0.670 nan 8.310 nan 0.000 0.564 64 N N 1.238 119.879 118.700 -0.098 0.000 2.104 64 N HA -0.180 4.560 4.740 -0.001 0.000 0.190 64 N C 1.876 177.349 175.510 -0.062 0.000 1.024 64 N CA 1.670 54.677 53.050 -0.072 0.000 0.853 64 N CB -0.861 37.595 38.487 -0.051 0.000 1.008 64 N HN 0.809 nan 8.380 nan 0.000 0.424 65 A N 0.920 123.694 122.820 -0.077 0.000 1.933 65 A HA -0.162 4.157 4.320 -0.001 0.000 0.218 65 A C 2.173 179.700 177.584 -0.095 0.000 1.175 65 A CA 1.345 53.343 52.037 -0.065 0.000 0.628 65 A CB -0.576 18.379 19.000 -0.075 0.000 0.814 65 A HN 0.514 nan 8.150 nan 0.000 0.444 66 Q N -0.801 118.857 119.800 -0.237 0.000 2.167 66 Q HA -0.092 4.247 4.340 -0.001 0.000 0.202 66 Q C 2.231 178.185 176.000 -0.077 0.000 0.970 66 Q CA 1.117 56.664 55.803 -0.426 0.000 0.855 66 Q CB -0.134 28.004 28.738 -0.999 0.000 0.911 66 Q HN 0.614 nan 8.270 nan 0.000 0.438 67 R N 0.224 120.691 120.500 -0.054 0.000 2.115 67 R HA -0.081 4.259 4.340 -0.001 0.000 0.230 67 R C 2.155 178.505 176.300 0.084 0.000 1.111 67 R CA 0.742 56.854 56.100 0.021 0.000 0.976 67 R CB 0.016 30.301 30.300 -0.025 0.000 0.870 67 R HN 0.277 nan 8.270 nan 0.000 0.445 68 Q N 0.674 120.532 119.800 0.097 0.000 2.119 68 Q HA -0.123 4.217 4.340 -0.001 0.000 0.201 68 Q C 1.466 177.664 176.000 0.329 0.000 0.972 68 Q CA 1.266 57.187 55.803 0.197 0.000 0.847 68 Q CB -0.086 28.758 28.738 0.177 0.000 0.903 68 Q HN 0.344 nan 8.270 nan 0.000 0.433 69 D N 0.533 121.086 120.400 0.255 0.000 2.144 69 D HA -0.084 4.556 4.640 -0.001 0.000 0.200 69 D C 2.028 178.524 176.300 0.326 0.000 0.978 69 D CA 0.697 54.876 54.000 0.300 0.000 0.833 69 D CB -0.126 40.900 40.800 0.376 0.000 0.961 69 D HN 0.259 nan 8.370 nan 0.000 0.470 70 I N 1.180 121.937 120.570 0.312 0.000 2.315 70 I HA -0.222 3.948 4.170 -0.001 0.000 0.248 70 I C 2.482 178.724 176.117 0.209 0.000 1.117 70 I CA 0.813 62.260 61.300 0.245 0.000 1.404 70 I CB -0.194 37.931 38.000 0.208 0.000 1.071 70 I HN -0.082 nan 8.210 nan 0.000 0.419 71 A N 0.804 123.730 122.820 0.176 0.000 1.902 71 A HA -0.191 4.129 4.320 -0.001 0.000 0.217 71 A C 2.078 179.715 177.584 0.089 0.000 1.181 71 A CA 1.486 53.574 52.037 0.085 0.000 0.623 71 A CB -0.919 18.075 19.000 -0.011 0.000 0.818 71 A HN 0.315 nan 8.150 nan 0.000 0.443 72 F N 0.119 120.123 119.950 0.089 0.000 2.186 72 F HA -0.056 4.470 4.527 -0.001 0.000 0.299 72 F C 2.767 178.612 175.800 0.075 0.000 1.090 72 F CA 1.067 59.111 58.000 0.074 0.000 1.307 72 F CB -0.359 38.675 39.000 0.055 0.000 1.019 72 F HN 0.256 nan 8.300 nan 0.000 0.489 73 A N -1.150 121.829 122.820 0.265 0.000 1.930 73 A HA -0.240 4.079 4.320 -0.001 0.000 0.217 73 A C 2.014 179.671 177.584 0.121 0.000 1.175 73 A CA 1.331 53.461 52.037 0.153 0.000 0.627 73 A CB -1.324 17.744 19.000 0.112 0.000 0.815 73 A HN 0.485 nan 8.150 nan 0.000 0.443 74 Y N 0.003 120.327 120.300 0.041 0.000 2.145 74 Y HA -0.225 4.325 4.550 -0.001 0.000 0.286 74 Y C 2.671 178.569 175.900 -0.002 0.000 1.145 74 Y CA 2.354 60.461 58.100 0.011 0.000 1.148 74 Y CB -0.117 38.344 38.460 0.001 0.000 0.981 74 Y HN 0.367 nan 8.280 nan 0.000 0.507 75 Q N 0.852 120.728 119.800 0.127 0.000 2.167 75 Q HA -0.217 4.122 4.340 -0.001 0.000 0.202 75 Q C 2.409 178.398 176.000 -0.017 0.000 0.970 75 Q CA 1.583 57.407 55.803 0.035 0.000 0.855 75 Q CB -0.329 28.418 28.738 0.015 0.000 0.911 75 Q HN 0.542 nan 8.270 nan 0.000 0.438 76 R N 0.107 120.617 120.500 0.017 0.000 2.096 76 R HA -0.120 4.219 4.340 -0.001 0.000 0.235 76 R C 2.435 178.712 176.300 -0.040 0.000 1.127 76 R CA 1.599 57.707 56.100 0.013 0.000 0.968 76 R CB -0.120 30.212 30.300 0.052 0.000 0.861 76 R HN 0.109 nan 8.270 nan 0.000 0.440 77 R N -0.478 119.968 120.500 -0.090 0.000 2.066 77 R HA -0.051 4.289 4.340 -0.001 0.000 0.224 77 R C 1.786 177.981 176.300 -0.176 0.000 1.122 77 R CA 1.834 57.854 56.100 -0.132 0.000 0.974 77 R CB -0.039 30.163 30.300 -0.164 0.000 0.871 77 R HN 0.396 nan 8.270 nan 0.000 0.435 78 T N -2.403 111.986 114.554 -0.274 0.000 3.014 78 T HA 0.202 4.552 4.350 -0.001 0.000 0.250 78 T C 0.633 175.252 174.700 -0.134 0.000 1.060 78 T CA -0.138 61.811 62.100 -0.251 0.000 1.040 78 T CB 0.391 68.994 68.868 -0.441 0.000 0.971 78 T HN 0.083 nan 8.240 nan 0.000 0.497 79 K N 0.187 120.528 120.400 -0.098 0.000 3.391 79 K HA -0.081 4.239 4.320 -0.001 0.000 0.307 79 K C -0.729 175.862 176.600 -0.016 0.000 1.304 79 K CA 0.751 57.012 56.287 -0.043 0.000 0.904 79 K CB -1.181 31.297 32.500 -0.035 0.000 1.293 79 K HN 0.441 nan 8.250 nan 0.000 0.470 80 K N 1.109 121.510 120.400 0.002 0.000 2.318 80 K HA 0.336 4.655 4.320 -0.001 0.000 0.249 80 K C 0.204 176.902 176.600 0.164 0.000 0.942 80 K CA -0.716 55.617 56.287 0.077 0.000 0.808 80 K CB 1.433 34.003 32.500 0.118 0.000 1.189 80 K HN -0.101 nan 8.250 nan 0.000 0.428 81 E N 2.001 122.263 120.200 0.104 0.000 2.338 81 E HA 0.009 4.358 4.350 -0.001 0.000 0.272 81 E C 1.047 177.674 176.600 0.045 0.000 1.029 81 E CA -0.310 56.128 56.400 0.063 0.000 0.872 81 E CB 1.026 30.716 29.700 -0.017 0.000 1.015 81 E HN 0.392 nan 8.360 nan 0.000 0.417 82 L N 3.907 125.096 121.223 -0.057 0.000 2.017 82 L HA -0.179 4.161 4.340 -0.001 0.000 0.208 82 L C 1.950 178.667 176.870 -0.256 0.000 1.073 82 L CA 2.543 57.139 54.840 -0.407 0.000 0.745 82 L CB -0.883 40.935 42.059 -0.402 0.000 0.894 82 L HN 0.652 nan 8.230 nan 0.000 0.432 83 A N -1.441 121.291 122.820 -0.147 0.000 1.892 83 A HA -0.286 4.034 4.320 -0.001 0.000 0.218 83 A C 2.556 180.093 177.584 -0.078 0.000 1.188 83 A CA 2.301 54.278 52.037 -0.101 0.000 0.631 83 A CB -1.308 17.650 19.000 -0.070 0.000 0.822 83 A HN 0.570 nan 8.150 nan 0.000 0.447 84 S N -0.675 114.989 115.700 -0.059 0.000 2.368 84 S HA -0.010 4.460 4.470 -0.001 0.000 0.224 84 S C 2.191 176.771 174.600 -0.033 0.000 1.029 84 S CA 1.544 59.724 58.200 -0.034 0.000 0.988 84 S CB -0.513 62.678 63.200 -0.014 0.000 0.838 84 S HN 0.853 nan 8.310 nan 0.000 0.462 85 A N 1.409 124.202 122.820 -0.045 0.000 1.902 85 A HA 0.035 4.354 4.320 -0.001 0.000 0.217 85 A C 2.218 179.764 177.584 -0.064 0.000 1.181 85 A CA 1.479 53.496 52.037 -0.033 0.000 0.623 85 A CB -0.795 18.186 19.000 -0.033 0.000 0.818 85 A HN 0.581 nan 8.150 nan 0.000 0.443 86 L N -0.911 120.246 121.223 -0.110 0.000 2.156 86 L HA -0.134 4.206 4.340 -0.001 0.000 0.208 86 L C 2.592 179.432 176.870 -0.051 0.000 1.095 86 L CA 1.628 56.416 54.840 -0.087 0.000 0.770 86 L CB -0.375 41.618 42.059 -0.110 0.000 0.914 86 L HN 0.464 nan 8.230 nan 0.000 0.439 87 K N -0.053 120.320 120.400 -0.044 0.000 2.097 87 K HA -0.150 4.169 4.320 -0.001 0.000 0.206 87 K C 2.131 178.717 176.600 -0.023 0.000 1.049 87 K CA 1.608 57.877 56.287 -0.029 0.000 0.933 87 K CB 0.111 32.597 32.500 -0.023 0.000 0.717 87 K HN 0.159 nan 8.250 nan 0.000 0.442 88 S N 0.140 115.828 115.700 -0.021 0.000 2.395 88 S HA -0.016 4.454 4.470 -0.001 0.000 0.225 88 S C 1.908 176.500 174.600 -0.013 0.000 1.027 88 S CA 0.895 59.087 58.200 -0.013 0.000 0.965 88 S CB 0.074 63.271 63.200 -0.006 0.000 0.812 88 S HN 0.493 nan 8.310 nan 0.000 0.482 89 A N 0.776 123.586 122.820 -0.015 0.000 2.016 89 A HA 0.299 4.618 4.320 -0.001 0.000 0.217 89 A C 0.972 178.548 177.584 -0.015 0.000 1.162 89 A CA 0.580 52.610 52.037 -0.012 0.000 0.662 89 A CB -0.206 18.788 19.000 -0.010 0.000 0.812 89 A HN 0.365 nan 8.150 nan 0.000 0.450 90 L N -0.859 120.351 121.223 -0.021 0.000 2.397 90 L HA 0.624 4.964 4.340 -0.001 0.000 0.266 90 L C 0.393 177.245 176.870 -0.029 0.000 1.040 90 L CA -0.311 54.516 54.840 -0.021 0.000 0.800 90 L CB 1.667 43.715 42.059 -0.019 0.000 1.324 90 L HN 0.345 nan 8.230 nan 0.000 0.469 91 S N -1.513 114.164 115.700 -0.038 0.000 2.636 91 S HA 0.758 5.228 4.470 -0.001 0.000 0.268 91 S C -0.241 174.303 174.600 -0.094 0.000 1.159 91 S CA -0.233 57.932 58.200 -0.059 0.000 0.815 91 S CB 1.092 64.256 63.200 -0.059 0.000 1.130 91 S HN 1.359 nan 8.310 nan 0.000 0.471 92 G N 1.121 109.838 108.800 -0.138 0.000 2.578 92 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.275 92 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.275 92 G C 0.388 175.142 174.900 -0.244 0.000 1.271 92 G CA 0.790 45.736 45.100 -0.257 0.000 0.941 92 G HN 1.226 nan 8.290 nan 0.000 0.564 93 H N -0.740 118.118 119.070 -0.352 0.000 2.387 93 H HA -0.051 4.504 4.556 -0.001 0.000 0.299 93 H C 2.659 177.756 175.328 -0.385 0.000 1.099 93 H CA 1.427 57.105 56.048 -0.617 0.000 1.315 93 H CB -0.008 28.801 29.762 -1.588 0.000 1.380 93 H HN 0.322 nan 8.280 nan 0.000 0.513 94 L N 1.288 122.456 121.223 -0.092 0.000 2.017 94 L HA -0.181 4.158 4.340 -0.001 0.000 0.208 94 L C 2.352 179.244 176.870 0.037 0.000 1.073 94 L CA 1.856 56.739 54.840 0.072 0.000 0.745 94 L CB -0.532 41.570 42.059 0.073 0.000 0.894 94 L HN 0.291 nan 8.230 nan 0.000 0.432 95 E N -1.297 118.898 120.200 -0.008 0.000 2.085 95 E HA -0.247 4.102 4.350 -0.001 0.000 0.194 95 E C 1.833 178.439 176.600 0.011 0.000 0.994 95 E CA 1.952 58.348 56.400 -0.007 0.000 0.801 95 E CB -0.152 29.534 29.700 -0.025 0.000 0.743 95 E HN 0.592 nan 8.360 nan 0.000 0.453 96 T N 0.513 115.078 114.554 0.019 0.000 2.684 96 T HA -0.144 4.205 4.350 -0.001 0.000 0.267 96 T C 1.948 176.690 174.700 0.070 0.000 1.036 96 T CA 1.478 63.610 62.100 0.053 0.000 1.148 96 T CB -0.274 68.631 68.868 0.062 0.000 0.863 96 T HN 0.045 nan 8.240 nan 0.000 0.436 97 V N 1.859 121.824 119.914 0.084 0.000 2.261 97 V HA -0.144 3.975 4.120 -0.001 0.000 0.246 97 V C 2.546 178.645 176.094 0.008 0.000 1.047 97 V CA 1.282 63.628 62.300 0.076 0.000 1.015 97 V CB -0.620 31.291 31.823 0.148 0.000 0.642 97 V HN 0.408 nan 8.190 nan 0.000 0.446 98 I N -0.192 120.387 120.570 0.014 0.000 2.127 98 I HA -0.237 3.933 4.170 -0.001 0.000 0.241 98 I C 2.429 178.523 176.117 -0.039 0.000 1.075 98 I CA 1.848 63.137 61.300 -0.018 0.000 1.334 98 I CB -1.196 36.796 38.000 -0.013 0.000 1.040 98 I HN 0.275 nan 8.210 nan 0.000 0.405 99 L N 0.387 121.599 121.223 -0.018 0.000 2.131 99 L HA -0.136 4.204 4.340 -0.001 0.000 0.210 99 L C 2.635 179.498 176.870 -0.012 0.000 1.092 99 L CA 1.417 56.250 54.840 -0.012 0.000 0.759 99 L CB -1.106 40.962 42.059 0.014 0.000 0.903 99 L HN 0.311 nan 8.230 nan 0.000 0.435 100 G N 0.105 108.887 108.800 -0.030 0.000 2.402 100 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.216 100 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.216 100 G C 1.627 176.293 174.900 -0.391 0.000 1.162 100 G CA 0.310 45.306 45.100 -0.174 0.000 0.777 100 G HN 0.225 nan 8.290 nan 0.000 0.539 101 L N 0.053 121.119 121.223 -0.261 0.000 2.191 101 L HA 0.039 4.379 4.340 -0.001 0.000 0.212 101 L C 2.720 179.506 176.870 -0.140 0.000 1.103 101 L CA 0.368 55.077 54.840 -0.218 0.000 0.769 101 L CB -0.253 41.723 42.059 -0.138 0.000 0.908 101 L HN 0.189 nan 8.230 nan 0.000 0.438 102 L N -0.659 120.506 121.223 -0.097 0.000 2.291 102 L HA -0.091 4.249 4.340 -0.001 0.000 0.214 102 L C 1.032 177.884 176.870 -0.031 0.000 1.120 102 L CA 0.674 55.479 54.840 -0.057 0.000 0.799 102 L CB -0.312 41.714 42.059 -0.054 0.000 0.925 102 L HN 0.172 nan 8.230 nan 0.000 0.446 103 K N 0.436 120.821 120.400 -0.025 0.000 2.154 103 K HA 0.174 4.493 4.320 -0.001 0.000 0.264 103 K C 0.548 177.167 176.600 0.032 0.000 1.008 103 K CA -0.278 56.029 56.287 0.033 0.000 0.937 103 K CB 0.861 33.436 32.500 0.125 0.000 1.002 103 K HN 0.017 nan 8.250 nan 0.000 0.469 104 T N -0.823 113.766 114.554 0.059 0.000 2.813 104 T HA 0.075 4.424 4.350 -0.001 0.000 0.297 104 T C -1.890 172.865 174.700 0.092 0.000 1.036 104 T CA -1.492 60.643 62.100 0.057 0.000 1.044 104 T CB 0.647 69.551 68.868 0.061 0.000 0.993 104 T HN 0.242 nan 8.240 nan 0.000 0.535 105 P HA -0.084 nan 4.420 nan 0.000 0.215 105 P C 1.684 179.073 177.300 0.148 0.000 1.157 105 P CA 1.722 64.893 63.100 0.117 0.000 0.874 105 P CB -0.315 31.429 31.700 0.074 0.000 0.790 106 A N -0.548 122.338 122.820 0.110 0.000 1.898 106 A HA -0.247 4.072 4.320 -0.001 0.000 0.216 106 A C 2.232 179.891 177.584 0.125 0.000 1.181 106 A CA 1.561 53.663 52.037 0.109 0.000 0.620 106 A CB -1.303 17.747 19.000 0.084 0.000 0.819 106 A HN 0.191 nan 8.150 nan 0.000 0.442 107 Q N -1.977 117.893 119.800 0.117 0.000 2.084 107 Q HA -0.204 4.136 4.340 -0.001 0.000 0.202 107 Q C 2.040 178.141 176.000 0.167 0.000 0.978 107 Q CA 1.776 57.644 55.803 0.109 0.000 0.844 107 Q CB -0.372 28.413 28.738 0.080 0.000 0.898 107 Q HN 0.797 nan 8.270 nan 0.000 0.426 108 Y N 2.143 122.476 120.300 0.056 0.000 2.114 108 Y HA -0.245 4.305 4.550 -0.001 0.000 0.284 108 Y C 1.679 177.633 175.900 0.090 0.000 1.143 108 Y CA 1.737 59.873 58.100 0.061 0.000 1.135 108 Y CB -0.259 38.227 38.460 0.043 0.000 0.980 108 Y HN 0.091 nan 8.280 nan 0.000 0.499 109 D N -0.021 120.408 120.400 0.049 0.000 2.123 109 D HA -0.185 4.455 4.640 -0.001 0.000 0.196 109 D C 2.305 178.634 176.300 0.050 0.000 0.992 109 D CA 1.554 55.544 54.000 -0.017 0.000 0.833 109 D CB -0.696 40.149 40.800 0.074 0.000 0.954 109 D HN 0.456 nan 8.370 nan 0.000 0.455 110 A N 0.922 123.835 122.820 0.155 0.000 1.883 110 A HA -0.194 4.125 4.320 -0.001 0.000 0.217 110 A C 2.359 180.125 177.584 0.304 0.000 1.186 110 A CA 2.643 54.879 52.037 0.332 0.000 0.624 110 A CB -0.746 18.443 19.000 0.315 0.000 0.822 110 A HN 0.346 nan 8.150 nan 0.000 0.444 111 S N -0.556 115.251 115.700 0.179 0.000 2.402 111 S HA -0.131 4.339 4.470 -0.001 0.000 0.229 111 S C 1.627 176.233 174.600 0.011 0.000 1.021 111 S CA 1.254 59.546 58.200 0.153 0.000 0.974 111 S CB -0.321 62.957 63.200 0.129 0.000 0.800 111 S HN 0.532 nan 8.310 nan 0.000 0.484 112 E N 1.612 121.745 120.200 -0.112 0.000 2.106 112 E HA 0.055 4.405 4.350 -0.001 0.000 0.192 112 E C 2.125 178.698 176.600 -0.045 0.000 0.984 112 E CA 0.735 57.041 56.400 -0.157 0.000 0.806 112 E CB -0.457 29.045 29.700 -0.329 0.000 0.750 112 E HN 0.546 nan 8.360 nan 0.000 0.458 113 L N 0.760 121.995 121.223 0.021 0.000 2.017 113 L HA -0.199 4.141 4.340 -0.001 0.000 0.208 113 L C 2.562 179.466 176.870 0.057 0.000 1.073 113 L CA 1.191 56.063 54.840 0.053 0.000 0.745 113 L CB -0.405 41.709 42.059 0.092 0.000 0.894 113 L HN 0.045 nan 8.230 nan 0.000 0.432 114 K N 0.678 121.122 120.400 0.072 0.000 2.063 114 K HA -0.182 4.137 4.320 -0.001 0.000 0.208 114 K C 1.989 178.529 176.600 -0.100 0.000 1.048 114 K CA 1.760 57.974 56.287 -0.123 0.000 0.928 114 K CB -0.420 31.741 32.500 -0.565 0.000 0.713 114 K HN 0.252 nan 8.250 nan 0.000 0.442 115 A N 0.152 122.936 122.820 -0.060 0.000 1.933 115 A HA -0.156 4.163 4.320 -0.001 0.000 0.218 115 A C 2.199 179.770 177.584 -0.021 0.000 1.175 115 A CA 2.257 54.272 52.037 -0.038 0.000 0.628 115 A CB -1.034 17.952 19.000 -0.023 0.000 0.814 115 A HN 0.565 nan 8.150 nan 0.000 0.444 116 S N -0.671 115.022 115.700 -0.012 0.000 2.423 116 S HA -0.047 4.423 4.470 -0.001 0.000 0.231 116 S C 1.686 176.288 174.600 0.003 0.000 1.014 116 S CA 1.514 59.716 58.200 0.003 0.000 0.965 116 S CB -0.444 62.764 63.200 0.013 0.000 0.785 116 S HN 0.507 nan 8.310 nan 0.000 0.495 117 M N 0.845 120.440 119.600 -0.009 0.000 2.428 117 M HA 0.260 4.739 4.480 -0.001 0.000 0.239 117 M C 0.652 176.942 176.300 -0.018 0.000 1.121 117 M CA -0.051 55.244 55.300 -0.010 0.000 1.019 117 M CB 0.052 32.642 32.600 -0.016 0.000 1.485 117 M HN 0.200 nan 8.290 nan 0.000 0.484 118 K N 1.762 122.146 120.400 -0.027 0.000 2.511 118 K HA 0.162 4.481 4.320 -0.001 0.000 0.280 118 K C 0.971 177.562 176.600 -0.015 0.000 1.008 118 K CA 0.949 57.218 56.287 -0.030 0.000 1.050 118 K CB 0.298 32.780 32.500 -0.030 0.000 0.889 118 K HN 0.344 nan 8.250 nan 0.000 0.484 119 G N 3.386 112.177 108.800 -0.015 0.000 2.596 119 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.304 119 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.304 119 G C 0.218 175.117 174.900 -0.002 0.000 1.189 119 G CA 0.266 45.362 45.100 -0.007 0.000 0.986 119 G HN 0.551 nan 8.290 nan 0.000 0.548 120 L N 3.502 124.726 121.223 0.003 0.000 2.627 120 L HA 0.451 4.790 4.340 -0.001 0.000 0.232 120 L C 2.196 179.075 176.870 0.015 0.000 1.150 120 L CA 1.116 55.962 54.840 0.009 0.000 0.917 120 L CB -0.445 41.619 42.059 0.009 0.000 1.104 120 L HN 1.755 nan 8.230 nan 0.000 0.445 121 G N 0.068 108.875 108.800 0.011 0.000 2.293 121 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.271 121 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.271 121 G C 0.995 175.914 174.900 0.031 0.000 0.857 121 G CA 0.915 46.025 45.100 0.018 0.000 1.221 121 G HN 0.359 nan 8.290 nan 0.000 0.445 122 T N -0.503 114.065 114.554 0.023 0.000 3.085 122 T HA -0.011 4.338 4.350 -0.001 0.000 0.263 122 T C 1.266 175.981 174.700 0.025 0.000 1.127 122 T CA 1.064 63.178 62.100 0.023 0.000 1.103 122 T CB 0.080 68.955 68.868 0.013 0.000 0.921 122 T HN 0.511 nan 8.240 nan 0.000 0.510 123 D N 1.809 122.225 120.400 0.028 0.000 2.713 123 D HA 0.066 4.705 4.640 -0.001 0.000 0.229 123 D C 1.262 177.593 176.300 0.051 0.000 1.136 123 D CA -0.159 53.860 54.000 0.031 0.000 1.010 123 D CB 0.091 40.906 40.800 0.025 0.000 1.084 123 D HN 0.054 nan 8.370 nan 0.000 0.495 124 E N 0.842 121.078 120.200 0.060 0.000 2.153 124 E HA -0.143 4.206 4.350 -0.001 0.000 0.194 124 E C 1.058 177.719 176.600 0.102 0.000 0.988 124 E CA 0.712 57.179 56.400 0.112 0.000 0.811 124 E CB 0.137 29.880 29.700 0.073 0.000 0.746 124 E HN 0.522 nan 8.360 nan 0.000 0.466 125 D N 0.408 120.843 120.400 0.059 0.000 2.123 125 D HA -0.097 4.543 4.640 -0.001 0.000 0.196 125 D C 1.986 178.336 176.300 0.083 0.000 0.992 125 D CA 1.071 55.109 54.000 0.064 0.000 0.833 125 D CB -0.257 40.568 40.800 0.042 0.000 0.954 125 D HN 0.002 nan 8.370 nan 0.000 0.455 126 S N 0.166 115.908 115.700 0.069 0.000 2.368 126 S HA -0.086 4.383 4.470 -0.001 0.000 0.224 126 S C 1.837 176.481 174.600 0.073 0.000 1.029 126 S CA 0.232 58.473 58.200 0.069 0.000 0.988 126 S CB -0.212 63.014 63.200 0.044 0.000 0.838 126 S HN 0.176 nan 8.310 nan 0.000 0.462 127 L N 2.035 123.300 121.223 0.069 0.000 2.012 127 L HA -0.039 4.301 4.340 -0.001 0.000 0.210 127 L C 1.901 178.812 176.870 0.069 0.000 1.073 127 L CA 1.635 56.508 54.840 0.055 0.000 0.748 127 L CB -0.542 41.552 42.059 0.058 0.000 0.891 127 L HN 0.283 nan 8.230 nan 0.000 0.431 128 I N -0.474 120.165 120.570 0.115 0.000 2.179 128 I HA -0.304 3.866 4.170 -0.001 0.000 0.242 128 I C 2.578 178.761 176.117 0.109 0.000 1.088 128 I CA 1.741 63.113 61.300 0.120 0.000 1.357 128 I CB -0.480 37.610 38.000 0.150 0.000 1.051 128 I HN 0.463 nan 8.210 nan 0.000 0.409 129 E N 1.580 121.872 120.200 0.153 0.000 2.049 129 E HA -0.260 4.089 4.350 -0.001 0.000 0.198 129 E C 2.304 179.029 176.600 0.208 0.000 1.007 129 E CA 1.834 58.374 56.400 0.233 0.000 0.809 129 E CB -0.094 29.746 29.700 0.234 0.000 0.749 129 E HN 0.473 nan 8.360 nan 0.000 0.450 130 I N 0.914 121.576 120.570 0.154 0.000 2.163 130 I HA -0.266 3.903 4.170 -0.001 0.000 0.240 130 I C 2.435 178.604 176.117 0.086 0.000 1.081 130 I CA 0.626 62.006 61.300 0.134 0.000 1.353 130 I CB -0.268 37.779 38.000 0.078 0.000 1.054 130 I HN 0.230 nan 8.210 nan 0.000 0.407 131 I N 0.501 121.094 120.570 0.039 0.000 2.315 131 I HA -0.259 3.910 4.170 -0.001 0.000 0.248 131 I C 2.507 178.617 176.117 -0.012 0.000 1.117 131 I CA 1.442 62.740 61.300 -0.003 0.000 1.404 131 I CB -1.285 36.689 38.000 -0.043 0.000 1.071 131 I HN 0.374 nan 8.210 nan 0.000 0.419 132 C N 0.642 119.932 119.300 -0.018 0.000 2.500 132 C HA 0.001 4.461 4.460 -0.001 0.000 0.273 132 C C 2.778 177.705 174.990 -0.106 0.000 1.428 132 C CA 1.017 59.990 59.018 -0.076 0.000 1.766 132 C CB -1.105 26.561 27.740 -0.124 0.000 1.817 132 C HN 0.649 nan 8.230 nan 0.000 0.543 133 S N -0.892 114.793 115.700 -0.024 0.000 2.505 133 S HA 0.221 4.691 4.470 -0.001 0.000 0.216 133 S C 0.554 175.224 174.600 0.117 0.000 1.018 133 S CA -0.165 58.050 58.200 0.025 0.000 0.911 133 S CB 0.136 63.431 63.200 0.158 0.000 0.818 133 S HN 0.359 nan 8.310 nan 0.000 0.497 134 R N 3.518 124.079 120.500 0.102 0.000 2.594 134 R HA 0.455 4.795 4.340 -0.001 0.000 0.272 134 R C 0.758 177.093 176.300 0.058 0.000 1.074 134 R CA 0.250 56.406 56.100 0.094 0.000 1.105 134 R CB 0.318 30.664 30.300 0.077 0.000 1.008 134 R HN 0.547 nan 8.270 nan 0.000 0.472 135 T N -0.964 113.625 114.554 0.059 0.000 2.824 135 T HA 0.174 4.523 4.350 -0.001 0.000 0.277 135 T C 1.086 175.802 174.700 0.027 0.000 0.975 135 T CA -0.762 61.362 62.100 0.039 0.000 0.966 135 T CB 0.672 69.566 68.868 0.043 0.000 1.054 135 T HN 0.339 nan 8.240 nan 0.000 0.533 136 N N 0.191 118.901 118.700 0.017 0.000 2.061 136 N HA -0.161 4.578 4.740 -0.001 0.000 0.193 136 N C 1.888 177.407 175.510 0.016 0.000 1.030 136 N CA 1.655 54.711 53.050 0.010 0.000 0.856 136 N CB -0.629 37.861 38.487 0.004 0.000 1.023 136 N HN 0.812 nan 8.380 nan 0.000 0.424 137 Q N 0.758 120.569 119.800 0.020 0.000 2.096 137 Q HA -0.137 4.203 4.340 -0.001 0.000 0.204 137 Q C 1.594 177.612 176.000 0.030 0.000 0.982 137 Q CA 1.425 57.241 55.803 0.022 0.000 0.850 137 Q CB 0.034 28.786 28.738 0.023 0.000 0.901 137 Q HN 0.442 nan 8.270 nan 0.000 0.422 138 E N 0.097 120.319 120.200 0.037 0.000 2.051 138 E HA -0.171 4.178 4.350 -0.001 0.000 0.192 138 E C 2.105 178.732 176.600 0.044 0.000 0.991 138 E CA 1.186 57.614 56.400 0.047 0.000 0.799 138 E CB -0.056 29.680 29.700 0.060 0.000 0.748 138 E HN 0.382 nan 8.360 nan 0.000 0.449 139 L N 0.980 122.224 121.223 0.034 0.000 2.141 139 L HA -0.217 4.123 4.340 -0.001 0.000 0.209 139 L C 2.507 179.390 176.870 0.021 0.000 1.094 139 L CA 0.644 55.498 54.840 0.022 0.000 0.763 139 L CB -0.293 41.770 42.059 0.006 0.000 0.908 139 L HN 0.132 nan 8.230 nan 0.000 0.437 140 Q N -0.176 119.636 119.800 0.021 0.000 2.084 140 Q HA -0.246 4.094 4.340 -0.001 0.000 0.202 140 Q C 2.079 178.098 176.000 0.032 0.000 0.978 140 Q CA 1.502 57.317 55.803 0.021 0.000 0.844 140 Q CB -0.290 28.459 28.738 0.017 0.000 0.898 140 Q HN 0.391 nan 8.270 nan 0.000 0.426 141 E N 0.564 120.787 120.200 0.038 0.000 2.107 141 E HA -0.031 4.319 4.350 -0.001 0.000 0.191 141 E C 1.931 178.571 176.600 0.066 0.000 0.982 141 E CA 0.532 56.960 56.400 0.048 0.000 0.809 141 E CB -0.175 29.553 29.700 0.047 0.000 0.756 141 E HN 0.341 nan 8.360 nan 0.000 0.459 142 I N 0.748 121.361 120.570 0.071 0.000 2.226 142 I HA -0.273 3.896 4.170 -0.001 0.000 0.245 142 I C 2.035 178.224 176.117 0.121 0.000 1.100 142 I CA 0.885 62.245 61.300 0.100 0.000 1.374 142 I CB -0.350 37.697 38.000 0.079 0.000 1.057 142 I HN 0.160 nan 8.210 nan 0.000 0.413 143 N N 0.692 119.433 118.700 0.069 0.000 2.120 143 N HA -0.208 4.532 4.740 -0.001 0.000 0.188 143 N C 1.957 177.531 175.510 0.107 0.000 1.024 143 N CA 1.215 54.303 53.050 0.063 0.000 0.852 143 N CB -0.307 38.191 38.487 0.018 0.000 1.003 143 N HN 0.361 nan 8.380 nan 0.000 0.424 144 R N 0.936 121.485 120.500 0.081 0.000 2.062 144 R HA -0.043 4.297 4.340 -0.001 0.000 0.231 144 R C 2.050 178.398 176.300 0.081 0.000 1.136 144 R CA 1.130 57.272 56.100 0.070 0.000 0.948 144 R CB -0.215 30.114 30.300 0.048 0.000 0.845 144 R HN -0.047 nan 8.270 nan 0.000 0.430 145 V N 0.308 120.273 119.914 0.085 0.000 2.427 145 V HA -0.243 3.876 4.120 -0.001 0.000 0.248 145 V C 1.959 178.092 176.094 0.064 0.000 1.051 145 V CA 1.730 64.065 62.300 0.058 0.000 1.048 145 V CB -0.690 31.168 31.823 0.059 0.000 0.666 145 V HN 0.403 nan 8.190 nan 0.000 0.456 146 Y N 1.071 121.398 120.300 0.045 0.000 2.181 146 Y HA -0.275 4.274 4.550 -0.001 0.000 0.288 146 Y C 2.657 178.618 175.900 0.102 0.000 1.146 146 Y CA 2.326 60.502 58.100 0.127 0.000 1.164 146 Y CB -0.039 38.512 38.460 0.152 0.000 0.982 146 Y HN 0.135 nan 8.280 nan 0.000 0.515 147 K N 0.185 120.741 120.400 0.260 0.000 2.097 147 K HA -0.189 4.130 4.320 -0.001 0.000 0.205 147 K C 1.820 178.443 176.600 0.037 0.000 1.050 147 K CA 1.813 58.199 56.287 0.165 0.000 0.938 147 K CB -0.086 32.490 32.500 0.128 0.000 0.718 147 K HN 0.455 nan 8.250 nan 0.000 0.442 148 E N -0.007 120.187 120.200 -0.010 0.000 2.107 148 E HA -0.144 4.206 4.350 -0.001 0.000 0.191 148 E C 2.042 178.548 176.600 -0.157 0.000 0.982 148 E CA 1.253 57.617 56.400 -0.059 0.000 0.809 148 E CB 0.015 29.688 29.700 -0.045 0.000 0.756 148 E HN 0.349 nan 8.360 nan 0.000 0.459 149 M N -0.554 118.862 119.600 -0.307 0.000 2.193 149 M HA -0.079 4.401 4.480 -0.001 0.000 0.265 149 M C 1.016 176.880 176.300 -0.726 0.000 1.071 149 M CA 1.310 56.243 55.300 -0.611 0.000 1.140 149 M CB 0.163 32.168 32.600 -0.991 0.000 1.369 149 M HN 0.114 nan 8.290 nan 0.000 0.423 150 Y N -0.312 119.861 120.300 -0.212 0.000 2.467 150 Y HA 0.219 4.769 4.550 -0.001 0.000 0.250 150 Y C 0.264 176.116 175.900 -0.081 0.000 1.155 150 Y CA -0.746 57.237 58.100 -0.195 0.000 1.249 150 Y CB 0.202 38.433 38.460 -0.383 0.000 1.146 150 Y HN 0.029 nan 8.280 nan 0.000 0.524 151 K N 0.704 121.125 120.400 0.035 0.000 3.035 151 K HA -0.217 4.103 4.320 -0.001 0.000 0.262 151 K C -0.069 176.586 176.600 0.091 0.000 1.024 151 K CA 1.170 57.487 56.287 0.050 0.000 0.748 151 K CB -2.095 30.423 32.500 0.030 0.000 1.247 151 K HN 0.433 nan 8.250 nan 0.000 0.482 152 T N -0.505 114.138 114.554 0.149 0.000 2.840 152 T HA 0.247 4.597 4.350 -0.001 0.000 0.317 152 T C -1.650 173.193 174.700 0.238 0.000 1.401 152 T CA -0.805 61.394 62.100 0.166 0.000 1.028 152 T CB 1.417 70.387 68.868 0.170 0.000 1.317 152 T HN 0.071 nan 8.240 nan 0.000 0.495 153 D N 3.054 123.544 120.400 0.150 0.000 2.350 153 D HA 0.135 4.775 4.640 -0.001 0.000 0.249 153 D C 1.382 177.709 176.300 0.046 0.000 1.119 153 D CA -0.334 53.730 54.000 0.107 0.000 0.886 153 D CB 1.716 42.538 40.800 0.037 0.000 1.195 153 D HN 0.397 nan 8.370 nan 0.000 0.437 154 L N 3.061 124.213 121.223 -0.118 0.000 2.079 154 L HA -0.188 4.151 4.340 -0.001 0.000 0.210 154 L C 1.915 178.603 176.870 -0.303 0.000 1.081 154 L CA 1.862 56.357 54.840 -0.574 0.000 0.752 154 L CB -0.468 41.170 42.059 -0.701 0.000 0.896 154 L HN 0.522 nan 8.230 nan 0.000 0.433 155 E N -0.492 119.606 120.200 -0.170 0.000 2.118 155 E HA -0.277 4.072 4.350 -0.001 0.000 0.195 155 E C 2.107 178.649 176.600 -0.097 0.000 0.992 155 E CA 1.453 57.777 56.400 -0.126 0.000 0.804 155 E CB -0.014 29.636 29.700 -0.083 0.000 0.741 155 E HN 0.569 nan 8.360 nan 0.000 0.458 156 K N 0.119 120.482 120.400 -0.060 0.000 2.097 156 K HA -0.123 4.197 4.320 -0.001 0.000 0.205 156 K C 1.728 178.306 176.600 -0.037 0.000 1.050 156 K CA 1.341 57.608 56.287 -0.033 0.000 0.938 156 K CB 0.059 32.561 32.500 0.003 0.000 0.718 156 K HN 0.113 nan 8.250 nan 0.000 0.442 157 D N 0.878 121.252 120.400 -0.042 0.000 2.183 157 D HA -0.061 4.578 4.640 -0.001 0.000 0.203 157 D C 1.831 178.085 176.300 -0.077 0.000 0.969 157 D CA 0.787 54.766 54.000 -0.035 0.000 0.842 157 D CB -0.029 40.777 40.800 0.009 0.000 0.957 157 D HN 0.156 nan 8.370 nan 0.000 0.484 158 I N 0.731 121.225 120.570 -0.127 0.000 2.179 158 I HA -0.229 3.941 4.170 -0.001 0.000 0.242 158 I C 2.332 178.369 176.117 -0.134 0.000 1.088 158 I CA 0.751 61.960 61.300 -0.152 0.000 1.357 158 I CB -0.149 37.736 38.000 -0.192 0.000 1.051 158 I HN -0.042 nan 8.210 nan 0.000 0.409 159 I N 0.302 120.806 120.570 -0.109 0.000 2.264 159 I HA -0.304 3.866 4.170 -0.001 0.000 0.248 159 I C 2.457 178.540 176.117 -0.057 0.000 1.111 159 I CA 1.385 62.633 61.300 -0.086 0.000 1.382 159 I CB -0.339 37.624 38.000 -0.062 0.000 1.060 159 I HN 0.168 nan 8.210 nan 0.000 0.418 160 S N -0.465 115.209 115.700 -0.043 0.000 2.453 160 S HA -0.154 4.316 4.470 -0.001 0.000 0.231 160 S C 1.377 175.969 174.600 -0.013 0.000 1.005 160 S CA 1.041 59.228 58.200 -0.022 0.000 0.949 160 S CB -0.162 63.029 63.200 -0.014 0.000 0.774 160 S HN 0.421 nan 8.310 nan 0.000 0.510 161 D N 1.440 121.825 120.400 -0.024 0.000 2.462 161 D HA 0.129 4.769 4.640 -0.001 0.000 0.221 161 D C 0.186 176.505 176.300 0.031 0.000 1.173 161 D CA 0.067 54.070 54.000 0.005 0.000 0.831 161 D CB 0.345 41.145 40.800 0.000 0.000 1.001 161 D HN 0.435 nan 8.370 nan 0.000 0.499 162 T N -2.915 111.631 114.554 -0.013 0.000 2.841 162 T HA 0.744 5.094 4.350 -0.001 0.000 0.296 162 T C -0.450 174.266 174.700 0.027 0.000 1.166 162 T CA -0.679 61.416 62.100 -0.009 0.000 1.007 162 T CB 1.892 70.542 68.868 -0.363 0.000 1.253 162 T HN -0.010 nan 8.240 nan 0.000 0.511 163 S N -0.682 115.083 115.700 0.109 0.000 2.615 163 S HA 0.842 5.312 4.470 -0.001 0.000 0.269 163 S C 0.665 175.328 174.600 0.104 0.000 1.161 163 S CA 0.008 58.255 58.200 0.077 0.000 0.817 163 S CB 0.919 64.166 63.200 0.078 0.000 1.131 163 S HN 2.564 nan 8.310 nan 0.000 0.467 164 G N 1.595 110.432 108.800 0.062 0.000 2.574 164 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.282 164 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.282 164 G C 0.130 175.069 174.900 0.065 0.000 1.257 164 G CA 0.765 45.903 45.100 0.063 0.000 0.956 164 G HN 0.848 nan 8.290 nan 0.000 0.560 165 D N -0.308 120.145 120.400 0.088 0.000 2.269 165 D HA 0.000 4.640 4.640 -0.001 0.000 0.208 165 D C 2.031 178.391 176.300 0.101 0.000 0.963 165 D CA 1.335 55.388 54.000 0.089 0.000 0.864 165 D CB -0.121 40.750 40.800 0.119 0.000 0.936 165 D HN 0.287 nan 8.370 nan 0.000 0.505 166 F N 2.353 122.283 119.950 -0.034 0.000 2.134 166 F HA -0.118 4.408 4.527 -0.001 0.000 0.299 166 F C 2.272 178.026 175.800 -0.077 0.000 1.097 166 F CA 1.231 59.187 58.000 -0.074 0.000 1.264 166 F CB -0.238 38.733 39.000 -0.047 0.000 1.001 166 F HN -0.210 nan 8.300 nan 0.000 0.479 167 R N 0.750 121.138 120.500 -0.188 0.000 2.073 167 R HA -0.167 4.173 4.340 -0.001 0.000 0.234 167 R C 2.280 178.454 176.300 -0.210 0.000 1.134 167 R CA 1.841 57.770 56.100 -0.285 0.000 0.952 167 R CB -0.291 29.928 30.300 -0.135 0.000 0.850 167 R HN 0.265 nan 8.270 nan 0.000 0.433 168 K N 0.343 120.678 120.400 -0.108 0.000 2.063 168 K HA -0.184 4.136 4.320 -0.001 0.000 0.208 168 K C 2.115 178.658 176.600 -0.094 0.000 1.048 168 K CA 1.438 57.681 56.287 -0.073 0.000 0.928 168 K CB -0.277 32.212 32.500 -0.018 0.000 0.713 168 K HN 0.145 nan 8.250 nan 0.000 0.442 169 L N 0.902 122.051 121.223 -0.123 0.000 2.027 169 L HA -0.138 4.202 4.340 -0.001 0.000 0.206 169 L C 2.087 178.843 176.870 -0.189 0.000 1.074 169 L CA 1.705 56.450 54.840 -0.158 0.000 0.745 169 L CB -0.343 41.554 42.059 -0.271 0.000 0.898 169 L HN 0.117 nan 8.230 nan 0.000 0.433 170 M N -1.165 118.264 119.600 -0.284 0.000 2.117 170 M HA -0.127 4.353 4.480 -0.001 0.000 0.262 170 M C 2.319 178.494 176.300 -0.208 0.000 1.065 170 M CA 1.418 56.544 55.300 -0.290 0.000 1.114 170 M CB -1.350 30.956 32.600 -0.491 0.000 1.361 170 M HN 0.168 nan 8.290 nan 0.000 0.408 171 V N 0.674 120.471 119.914 -0.195 0.000 2.343 171 V HA -0.237 3.883 4.120 -0.001 0.000 0.247 171 V C 2.750 178.783 176.094 -0.101 0.000 1.051 171 V CA 1.820 64.036 62.300 -0.140 0.000 1.036 171 V CB -1.358 30.394 31.823 -0.119 0.000 0.654 171 V HN 0.484 nan 8.190 nan 0.000 0.451 172 A N -0.258 122.508 122.820 -0.088 0.000 1.877 172 A HA -0.149 4.171 4.320 -0.001 0.000 0.216 172 A C 2.216 179.766 177.584 -0.056 0.000 1.186 172 A CA 1.777 53.779 52.037 -0.057 0.000 0.620 172 A CB -0.543 18.434 19.000 -0.037 0.000 0.822 172 A HN 0.487 nan 8.150 nan 0.000 0.443 173 L N -0.689 120.492 121.223 -0.070 0.000 2.046 173 L HA -0.207 4.133 4.340 -0.001 0.000 0.208 173 L C 3.049 179.884 176.870 -0.058 0.000 1.077 173 L CA 1.102 55.906 54.840 -0.059 0.000 0.747 173 L CB -0.543 41.472 42.059 -0.072 0.000 0.896 173 L HN 0.434 nan 8.230 nan 0.000 0.432 174 A N -0.176 122.596 122.820 -0.079 0.000 2.076 174 A HA -0.215 4.105 4.320 -0.001 0.000 0.220 174 A C 2.247 179.795 177.584 -0.060 0.000 1.160 174 A CA 1.493 53.483 52.037 -0.079 0.000 0.653 174 A CB -0.385 18.547 19.000 -0.115 0.000 0.801 174 A HN 0.355 nan 8.150 nan 0.000 0.455 175 K N -1.328 119.041 120.400 -0.052 0.000 2.283 175 K HA 0.036 4.355 4.320 -0.001 0.000 0.202 175 K C 1.130 177.715 176.600 -0.025 0.000 1.048 175 K CA 0.509 56.773 56.287 -0.038 0.000 0.948 175 K CB -0.339 32.141 32.500 -0.033 0.000 0.742 175 K HN 0.701 nan 8.250 nan 0.000 0.458 176 G N 2.106 110.892 108.800 -0.023 0.000 2.295 176 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.287 176 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.287 176 G C 0.080 174.973 174.900 -0.011 0.000 1.055 176 G CA 0.111 45.203 45.100 -0.013 0.000 0.922 176 G HN 0.170 nan 8.290 nan 0.000 0.503 177 R N -0.355 120.136 120.500 -0.015 0.000 2.767 177 R HA 0.194 4.533 4.340 -0.001 0.000 0.377 177 R C 1.055 177.344 176.300 -0.018 0.000 1.151 177 R CA -0.587 55.504 56.100 -0.015 0.000 1.046 177 R CB 0.238 30.528 30.300 -0.016 0.000 1.404 177 R HN 0.590 nan 8.270 nan 0.000 0.580 178 R N 0.734 121.224 120.500 -0.017 0.000 2.623 178 R HA 0.218 4.558 4.340 -0.001 0.000 0.271 178 R C -0.113 176.170 176.300 -0.028 0.000 1.043 178 R CA 0.119 56.206 56.100 -0.021 0.000 1.083 178 R CB 0.628 30.918 30.300 -0.015 0.000 0.974 178 R HN 0.179 nan 8.270 nan 0.000 0.436 179 A N 3.907 126.702 122.820 -0.043 0.000 2.520 179 A HA 0.046 4.366 4.320 -0.001 0.000 0.235 179 A C -0.056 177.499 177.584 -0.049 0.000 1.065 179 A CA -0.121 51.883 52.037 -0.055 0.000 0.764 179 A CB 0.241 19.188 19.000 -0.088 0.000 1.002 179 A HN 0.764 nan 8.150 nan 0.000 0.502 180 E N 0.803 120.977 120.200 -0.044 0.000 2.391 180 E HA 0.150 4.499 4.350 -0.001 0.000 0.255 180 E C -0.827 175.748 176.600 -0.043 0.000 1.187 180 E CA -0.150 56.229 56.400 -0.034 0.000 0.941 180 E CB 0.319 30.002 29.700 -0.028 0.000 1.010 180 E HN 0.599 nan 8.360 nan 0.000 0.458 181 D N 0.019 120.401 120.400 -0.031 0.000 2.312 181 D HA 0.309 4.948 4.640 -0.001 0.000 0.252 181 D C 0.276 176.555 176.300 -0.036 0.000 1.150 181 D CA 0.030 54.011 54.000 -0.032 0.000 0.870 181 D CB 0.947 41.736 40.800 -0.018 0.000 1.153 181 D HN 0.400 nan 8.370 nan 0.000 0.457 182 G N 0.114 108.886 108.800 -0.047 0.000 2.572 182 G HA2 0.257 4.217 3.960 -0.001 0.000 0.261 182 G HA3 0.257 4.217 3.960 -0.001 0.000 0.261 182 G C 1.123 176.002 174.900 -0.035 0.000 1.197 182 G CA -0.429 44.644 45.100 -0.045 0.000 0.870 182 G HN 0.449 nan 8.290 nan 0.000 0.548 183 S N -1.369 114.313 115.700 -0.029 0.000 2.428 183 S HA 0.000 4.470 4.470 -0.001 0.000 0.230 183 S C 0.994 175.581 174.600 -0.023 0.000 1.014 183 S CA 0.936 59.123 58.200 -0.020 0.000 0.957 183 S CB -0.539 62.653 63.200 -0.014 0.000 0.784 183 S HN 1.347 nan 8.310 nan 0.000 0.499 184 V N -1.114 118.779 119.914 -0.034 0.000 2.735 184 V HA 0.629 4.749 4.120 -0.001 0.000 0.310 184 V C -0.456 175.583 176.094 -0.092 0.000 1.061 184 V CA -1.518 60.756 62.300 -0.043 0.000 0.913 184 V CB 1.317 33.127 31.823 -0.023 0.000 1.005 184 V HN 0.289 nan 8.190 nan 0.000 0.428 185 I N 3.068 123.541 120.570 -0.160 0.000 2.556 185 I HA 0.204 4.373 4.170 -0.001 0.000 0.284 185 I C 0.167 176.045 176.117 -0.399 0.000 1.114 185 I CA 0.327 61.426 61.300 -0.335 0.000 1.418 185 I CB 0.669 38.315 38.000 -0.589 0.000 1.394 185 I HN 0.733 nan 8.210 nan 0.000 0.552 186 D N 6.592 126.832 120.400 -0.267 0.000 2.524 186 D HA 0.080 4.719 4.640 -0.001 0.000 0.222 186 D C 0.696 176.931 176.300 -0.108 0.000 1.142 186 D CA -0.276 53.644 54.000 -0.134 0.000 0.973 186 D CB 0.339 41.116 40.800 -0.039 0.000 1.025 186 D HN 0.332 nan 8.370 nan 0.000 0.519 187 Y N 1.459 121.789 120.300 0.050 0.000 2.256 187 Y HA -0.203 4.347 4.550 -0.001 0.000 0.288 187 Y C 2.312 178.240 175.900 0.046 0.000 1.155 187 Y CA 0.984 59.105 58.100 0.036 0.000 1.203 187 Y CB -0.007 38.467 38.460 0.024 0.000 0.980 187 Y HN 0.403 nan 8.280 nan 0.000 0.530 188 E N -0.134 120.174 120.200 0.181 0.000 2.077 188 E HA -0.195 4.155 4.350 -0.001 0.000 0.193 188 E C 2.160 178.823 176.600 0.105 0.000 0.989 188 E CA 1.130 57.605 56.400 0.125 0.000 0.800 188 E CB -0.901 28.855 29.700 0.092 0.000 0.746 188 E HN 0.429 nan 8.360 nan 0.000 0.452 189 L N 1.115 122.401 121.223 0.106 0.000 2.072 189 L HA 0.016 4.355 4.340 -0.001 0.000 0.205 189 L C 2.382 179.354 176.870 0.169 0.000 1.079 189 L CA 1.095 56.009 54.840 0.124 0.000 0.752 189 L CB -0.365 41.759 42.059 0.108 0.000 0.906 189 L HN 0.004 nan 8.230 nan 0.000 0.436 190 I N -0.257 120.403 120.570 0.149 0.000 2.163 190 I HA -0.341 3.828 4.170 -0.001 0.000 0.243 190 I C 2.186 178.313 176.117 0.017 0.000 1.085 190 I CA 1.960 63.230 61.300 -0.049 0.000 1.347 190 I CB -0.446 37.492 38.000 -0.103 0.000 1.044 190 I HN 0.358 nan 8.210 nan 0.000 0.408 191 D N 0.230 120.681 120.400 0.086 0.000 2.117 191 D HA -0.259 4.380 4.640 -0.001 0.000 0.197 191 D C 2.214 178.530 176.300 0.026 0.000 0.987 191 D CA 1.261 55.321 54.000 0.101 0.000 0.829 191 D CB -0.002 40.886 40.800 0.147 0.000 0.961 191 D HN 0.278 nan 8.370 nan 0.000 0.460 192 Q N -0.009 119.818 119.800 0.045 0.000 2.030 192 Q HA -0.201 4.139 4.340 -0.001 0.000 0.204 192 Q C 1.407 177.415 176.000 0.013 0.000 0.986 192 Q CA 1.859 57.678 55.803 0.026 0.000 0.843 192 Q CB -0.032 28.736 28.738 0.049 0.000 0.904 192 Q HN 0.303 nan 8.270 nan 0.000 0.420 193 D N 0.154 120.581 120.400 0.044 0.000 2.123 193 D HA -0.156 4.483 4.640 -0.001 0.000 0.196 193 D C 1.759 178.077 176.300 0.030 0.000 0.992 193 D CA 1.354 55.384 54.000 0.050 0.000 0.833 193 D CB -0.294 40.557 40.800 0.084 0.000 0.954 193 D HN 0.425 nan 8.370 nan 0.000 0.455 194 A N 1.785 124.606 122.820 0.002 0.000 1.883 194 A HA -0.242 4.077 4.320 -0.001 0.000 0.217 194 A C 2.176 179.716 177.584 -0.072 0.000 1.186 194 A CA 2.182 54.246 52.037 0.044 0.000 0.624 194 A CB -0.608 18.426 19.000 0.057 0.000 0.822 194 A HN 0.367 nan 8.150 nan 0.000 0.444 195 R N -0.822 119.467 120.500 -0.352 0.000 2.092 195 R HA -0.098 4.242 4.340 -0.001 0.000 0.231 195 R C 1.191 177.488 176.300 -0.005 0.000 1.119 195 R CA 1.539 57.399 56.100 -0.399 0.000 0.970 195 R CB -0.710 29.330 30.300 -0.434 0.000 0.864 195 R HN 0.283 nan 8.270 nan 0.000 0.440 196 D N 1.412 121.831 120.400 0.031 0.000 2.117 196 D HA -0.085 4.555 4.640 -0.001 0.000 0.197 196 D C 2.133 178.551 176.300 0.197 0.000 0.987 196 D CA 1.079 55.138 54.000 0.098 0.000 0.829 196 D CB -0.159 40.693 40.800 0.086 0.000 0.961 196 D HN 0.206 nan 8.370 nan 0.000 0.460 197 L N -0.230 121.130 121.223 0.229 0.000 2.042 197 L HA -0.220 4.120 4.340 -0.001 0.000 0.210 197 L C 2.448 179.651 176.870 0.556 0.000 1.076 197 L CA 1.047 56.078 54.840 0.318 0.000 0.749 197 L CB -0.459 41.623 42.059 0.038 0.000 0.893 197 L HN 0.096 nan 8.230 nan 0.000 0.432 198 Y N 1.238 121.785 120.300 0.412 0.000 2.133 198 Y HA -0.260 4.289 4.550 -0.001 0.000 0.287 198 Y C 2.324 178.369 175.900 0.242 0.000 1.134 198 Y CA 1.611 59.940 58.100 0.382 0.000 1.133 198 Y CB -0.375 38.168 38.460 0.138 0.000 0.987 198 Y HN 0.208 nan 8.280 nan 0.000 0.502 199 D N 0.223 120.643 120.400 0.034 0.000 2.182 199 D HA -0.169 4.470 4.640 -0.001 0.000 0.201 199 D C 2.129 178.389 176.300 -0.067 0.000 0.986 199 D CA 1.513 55.453 54.000 -0.099 0.000 0.847 199 D CB -0.530 40.273 40.800 0.005 0.000 0.942 199 D HN 0.484 nan 8.370 nan 0.000 0.467 200 A N -0.100 122.751 122.820 0.052 0.000 2.119 200 A HA 0.291 4.610 4.320 -0.001 0.000 0.216 200 A C 1.824 179.307 177.584 -0.169 0.000 1.152 200 A CA 1.548 53.570 52.037 -0.025 0.000 0.708 200 A CB -0.027 19.007 19.000 0.056 0.000 0.805 200 A HN 0.318 nan 8.150 nan 0.000 0.460 201 G N -1.413 107.383 108.800 -0.007 0.000 2.477 201 G HA2 0.260 4.220 3.960 -0.001 0.000 0.197 201 G HA3 0.260 4.220 3.960 -0.001 0.000 0.197 201 G C 1.086 175.979 174.900 -0.012 0.000 1.860 201 G CA 0.668 45.728 45.100 -0.067 0.000 0.714 201 G HN 0.080 nan 8.290 nan 0.000 0.782 202 V N 1.680 121.686 119.914 0.154 0.000 2.380 202 V HA -0.177 3.943 4.120 -0.001 0.000 0.251 202 V C 2.684 178.766 176.094 -0.021 0.000 1.063 202 V CA 2.475 64.871 62.300 0.159 0.000 1.055 202 V CB -0.440 31.650 31.823 0.446 0.000 0.657 202 V HN 0.464 nan 8.190 nan 0.000 0.455 203 K N 0.696 120.881 120.400 -0.359 0.000 2.148 203 K HA -0.120 4.200 4.320 -0.001 0.000 0.204 203 K C 1.129 177.614 176.600 -0.192 0.000 1.050 203 K CA 0.638 56.653 56.287 -0.454 0.000 0.942 203 K CB 0.174 32.099 32.500 -0.957 0.000 0.724 203 K HN 0.656 nan 8.250 nan 0.000 0.446 204 R N 0.294 120.699 120.500 -0.158 0.000 2.828 204 R HA 0.291 4.631 4.340 -0.001 0.000 0.264 204 R C -0.944 175.308 176.300 -0.080 0.000 1.022 204 R CA -1.045 54.994 56.100 -0.102 0.000 1.021 204 R CB 1.025 31.262 30.300 -0.106 0.000 1.163 204 R HN -0.221 nan 8.270 nan 0.000 0.494 205 K N 0.816 121.179 120.400 -0.062 0.000 2.326 205 K HA 0.299 4.618 4.320 -0.001 0.000 0.275 205 K C 0.233 176.787 176.600 -0.077 0.000 1.018 205 K CA 1.091 57.345 56.287 -0.055 0.000 0.962 205 K CB 0.376 32.852 32.500 -0.040 0.000 0.953 205 K HN 0.849 nan 8.250 nan 0.000 0.475 206 G N 1.842 110.592 108.800 -0.084 0.000 2.645 206 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.239 206 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.239 206 G C -0.942 173.857 174.900 -0.169 0.000 1.331 206 G CA -0.212 44.823 45.100 -0.109 0.000 0.890 206 G HN 0.709 nan 8.290 nan 0.000 0.572 207 T N -0.136 114.292 114.554 -0.211 0.000 2.982 207 T HA 0.483 4.833 4.350 -0.001 0.000 0.321 207 T C -1.282 173.233 174.700 -0.309 0.000 1.229 207 T CA -0.035 61.857 62.100 -0.347 0.000 1.044 207 T CB 2.028 70.587 68.868 -0.515 0.000 1.184 207 T HN 0.792 nan 8.240 nan 0.000 0.477 208 D N 2.661 122.854 120.400 -0.346 0.000 2.639 208 D HA 0.256 4.896 4.640 -0.001 0.000 0.233 208 D C 1.361 177.505 176.300 -0.261 0.000 1.161 208 D CA -0.531 53.337 54.000 -0.221 0.000 1.003 208 D CB 0.053 40.772 40.800 -0.135 0.000 1.034 208 D HN 0.231 nan 8.370 nan 0.000 0.514 209 V N 3.737 123.513 119.914 -0.229 0.000 2.324 209 V HA -0.195 3.925 4.120 -0.001 0.000 0.250 209 V C -0.596 175.556 176.094 0.098 0.000 1.060 209 V CA 1.646 63.892 62.300 -0.091 0.000 1.042 209 V CB -1.264 30.573 31.823 0.023 0.000 0.650 209 V HN 0.451 nan 8.190 nan 0.000 0.450 210 P HA -0.184 nan 4.420 nan 0.000 0.216 210 P C 1.664 179.042 177.300 0.131 0.000 1.150 210 P CA 1.427 64.584 63.100 0.094 0.000 0.843 210 P CB -0.012 31.716 31.700 0.047 0.000 0.787 211 K N -1.255 119.213 120.400 0.114 0.000 2.057 211 K HA -0.150 4.170 4.320 -0.001 0.000 0.207 211 K C 1.753 178.532 176.600 0.299 0.000 1.049 211 K CA 1.472 57.855 56.287 0.161 0.000 0.931 211 K CB -1.174 31.403 32.500 0.128 0.000 0.714 211 K HN 0.033 nan 8.250 nan 0.000 0.440 212 W N 1.015 122.348 121.300 0.056 0.000 2.358 212 W HA -0.008 4.651 4.660 -0.001 0.000 0.303 212 W C 1.950 178.593 176.519 0.206 0.000 1.208 212 W CA 0.870 58.252 57.345 0.061 0.000 1.274 212 W CB -0.656 28.741 29.460 -0.105 0.000 1.138 212 W HN 0.058 nan 8.180 nan 0.000 0.515 213 I N -0.723 120.139 120.570 0.487 0.000 2.179 213 I HA -0.341 3.828 4.170 -0.001 0.000 0.242 213 I C 2.679 178.916 176.117 0.200 0.000 1.088 213 I CA 1.755 63.260 61.300 0.343 0.000 1.357 213 I CB -1.059 37.080 38.000 0.232 0.000 1.051 213 I HN -0.124 nan 8.210 nan 0.000 0.409 214 S N 1.229 117.027 115.700 0.162 0.000 2.359 214 S HA -0.186 4.284 4.470 -0.001 0.000 0.224 214 S C 2.075 176.729 174.600 0.089 0.000 1.035 214 S CA 1.519 59.779 58.200 0.101 0.000 1.018 214 S CB -0.333 62.918 63.200 0.084 0.000 0.876 214 S HN 0.324 nan 8.310 nan 0.000 0.448 215 I N 0.816 121.454 120.570 0.114 0.000 2.202 215 I HA -0.145 4.025 4.170 -0.001 0.000 0.242 215 I C 2.453 178.614 176.117 0.072 0.000 1.091 215 I CA 1.339 62.689 61.300 0.082 0.000 1.368 215 I CB -0.280 37.772 38.000 0.087 0.000 1.058 215 I HN 0.364 nan 8.210 nan 0.000 0.410 216 M N -0.109 119.565 119.600 0.123 0.000 2.562 216 M HA -0.080 4.400 4.480 -0.001 0.000 0.257 216 M C 1.959 178.316 176.300 0.094 0.000 1.099 216 M CA 1.458 56.839 55.300 0.135 0.000 1.099 216 M CB -0.344 32.404 32.600 0.247 0.000 1.427 216 M HN 0.424 nan 8.290 nan 0.000 0.489 217 T N -3.872 110.726 114.554 0.074 0.000 3.018 217 T HA 0.144 4.493 4.350 -0.001 0.000 0.246 217 T C 1.457 176.163 174.700 0.011 0.000 1.026 217 T CA 0.093 62.213 62.100 0.034 0.000 1.081 217 T CB 0.064 68.947 68.868 0.025 0.000 0.970 217 T HN 0.302 nan 8.240 nan 0.000 0.475 218 E N 0.680 120.886 120.200 0.010 0.000 2.140 218 E HA 0.127 4.477 4.350 -0.001 0.000 0.191 218 E C 0.638 177.213 176.600 -0.042 0.000 0.973 218 E CA 0.151 56.542 56.400 -0.015 0.000 0.829 218 E CB 0.290 29.983 29.700 -0.012 0.000 0.781 218 E HN 0.243 nan 8.360 nan 0.000 0.466 219 R N 1.503 121.977 120.500 -0.044 0.000 2.615 219 R HA 0.146 4.486 4.340 -0.001 0.000 0.270 219 R C 0.457 176.726 176.300 -0.052 0.000 1.081 219 R CA -0.110 55.936 56.100 -0.090 0.000 1.154 219 R CB 0.606 30.889 30.300 -0.028 0.000 1.063 219 R HN 0.083 nan 8.270 nan 0.000 0.519 220 S N -0.545 115.118 115.700 -0.061 0.000 2.593 220 S HA 0.045 4.514 4.470 -0.001 0.000 0.269 220 S C 1.527 176.126 174.600 -0.002 0.000 1.334 220 S CA -0.829 57.357 58.200 -0.023 0.000 1.015 220 S CB 0.911 64.097 63.200 -0.024 0.000 0.912 220 S HN 0.297 nan 8.310 nan 0.000 0.541 221 V N 2.771 122.679 119.914 -0.009 0.000 2.287 221 V HA -0.079 4.040 4.120 -0.001 0.000 0.248 221 V C -0.616 175.459 176.094 -0.031 0.000 1.053 221 V CA 1.917 64.207 62.300 -0.018 0.000 1.027 221 V CB -1.919 29.904 31.823 -0.000 0.000 0.646 221 V HN 0.739 nan 8.190 nan 0.000 0.447 222 P HA -0.189 nan 4.420 nan 0.000 0.215 222 P C 1.601 178.876 177.300 -0.042 0.000 1.153 222 P CA 1.788 64.877 63.100 -0.018 0.000 0.853 222 P CB -0.082 31.617 31.700 -0.003 0.000 0.788 223 H N -0.427 118.571 119.070 -0.120 0.000 2.319 223 H HA -0.084 4.472 4.556 -0.001 0.000 0.299 223 H C 1.778 176.974 175.328 -0.220 0.000 1.092 223 H CA 1.551 57.511 56.048 -0.148 0.000 1.302 223 H CB -0.953 28.728 29.762 -0.136 0.000 1.373 223 H HN -0.034 nan 8.280 nan 0.000 0.497 224 L N 0.080 121.156 121.223 -0.244 0.000 2.141 224 L HA -0.178 4.162 4.340 -0.001 0.000 0.209 224 L C 2.587 179.005 176.870 -0.753 0.000 1.094 224 L CA 1.223 55.696 54.840 -0.612 0.000 0.763 224 L CB -0.407 41.317 42.059 -0.559 0.000 0.908 224 L HN 0.467 nan 8.230 nan 0.000 0.437 225 Q N 0.062 119.662 119.800 -0.333 0.000 2.124 225 Q HA -0.226 4.113 4.340 -0.001 0.000 0.202 225 Q C 2.150 178.076 176.000 -0.124 0.000 0.977 225 Q CA 1.461 57.185 55.803 -0.133 0.000 0.850 225 Q CB -0.032 28.686 28.738 -0.034 0.000 0.901 225 Q HN 0.497 nan 8.270 nan 0.000 0.429 226 K N -0.091 120.197 120.400 -0.187 0.000 2.103 226 K HA -0.056 4.264 4.320 -0.001 0.000 0.204 226 K C 2.091 178.597 176.600 -0.156 0.000 1.052 226 K CA 0.958 57.166 56.287 -0.131 0.000 0.945 226 K CB 0.052 32.469 32.500 -0.138 0.000 0.722 226 K HN 0.001 nan 8.250 nan 0.000 0.443 227 V N 1.128 120.834 119.914 -0.346 0.000 2.343 227 V HA -0.227 3.893 4.120 -0.001 0.000 0.247 227 V C 1.986 178.066 176.094 -0.024 0.000 1.051 227 V CA 1.678 63.816 62.300 -0.269 0.000 1.036 227 V CB -0.550 31.006 31.823 -0.445 0.000 0.654 227 V HN 0.140 nan 8.190 nan 0.000 0.451 228 F N 0.733 120.653 119.950 -0.050 0.000 2.216 228 F HA -0.118 4.408 4.527 -0.001 0.000 0.300 228 F C 2.179 178.020 175.800 0.069 0.000 1.085 228 F CA 1.409 59.394 58.000 -0.024 0.000 1.326 228 F CB -1.002 37.950 39.000 -0.081 0.000 1.027 228 F HN 0.320 nan 8.300 nan 0.000 0.497 229 D N -0.194 120.329 120.400 0.206 0.000 2.103 229 D HA -0.168 4.472 4.640 -0.001 0.000 0.199 229 D C 2.371 178.757 176.300 0.144 0.000 0.978 229 D CA 0.824 54.910 54.000 0.143 0.000 0.829 229 D CB 0.087 40.936 40.800 0.082 0.000 0.981 229 D HN -0.115 nan 8.370 nan 0.000 0.464 230 R N -0.736 119.850 120.500 0.143 0.000 2.120 230 R HA -0.167 4.172 4.340 -0.001 0.000 0.234 230 R C 1.981 178.442 176.300 0.268 0.000 1.123 230 R CA 1.203 57.404 56.100 0.169 0.000 0.975 230 R CB -1.151 29.246 30.300 0.160 0.000 0.866 230 R HN 0.384 nan 8.270 nan 0.000 0.446 231 Y N 1.196 121.591 120.300 0.157 0.000 2.256 231 Y HA -0.214 4.336 4.550 -0.000 0.000 0.288 231 Y C 1.277 177.263 175.900 0.143 0.000 1.155 231 Y CA 1.934 60.140 58.100 0.175 0.000 1.203 231 Y CB -0.007 38.544 38.460 0.150 0.000 0.980 231 Y HN 0.049 nan 8.280 nan 0.000 0.530 232 K N -0.549 119.907 120.400 0.094 0.000 2.442 232 K HA -0.098 4.221 4.320 -0.001 0.000 0.198 232 K C 1.972 178.478 176.600 -0.156 0.000 1.044 232 K CA 1.133 57.390 56.287 -0.050 0.000 0.948 232 K CB -0.106 32.409 32.500 0.024 0.000 0.762 232 K HN 0.216 nan 8.250 nan 0.000 0.472 233 S N -0.224 115.389 115.700 -0.145 0.000 2.470 233 S HA -0.001 4.469 4.470 -0.001 0.000 0.225 233 S C 0.990 175.262 174.600 -0.546 0.000 1.006 233 S CA 0.574 58.582 58.200 -0.321 0.000 0.934 233 S CB 0.026 63.007 63.200 -0.365 0.000 0.778 233 S HN 0.329 nan 8.310 nan 0.000 0.517 234 Y N 0.573 120.603 120.300 -0.450 0.000 2.535 234 Y HA 0.400 4.950 4.550 -0.001 0.000 0.266 234 Y C 1.204 176.451 175.900 -1.089 0.000 1.088 234 Y CA -0.290 57.386 58.100 -0.708 0.000 1.285 234 Y CB 0.185 38.223 38.460 -0.703 0.000 1.166 234 Y HN 0.092 nan 8.280 nan 0.000 0.525 235 S N 1.649 116.882 115.700 -0.778 0.000 2.472 235 S HA 0.308 4.777 4.470 -0.001 0.000 0.303 235 S C -1.902 172.480 174.600 -0.363 0.000 1.099 235 S CA -1.818 56.022 58.200 -0.601 0.000 1.077 235 S CB 1.341 64.153 63.200 -0.648 0.000 1.031 235 S HN -0.032 nan 8.310 nan 0.000 0.487 236 P HA 0.071 nan 4.420 nan 0.000 0.233 236 P C -0.694 176.352 177.300 -0.424 0.000 1.167 236 P CA 0.544 63.381 63.100 -0.438 0.000 0.770 236 P CB -0.069 31.277 31.700 -0.590 0.000 0.837 237 Y N 1.073 121.394 120.300 0.034 0.000 2.377 237 Y HA 0.283 4.832 4.550 -0.001 0.000 0.339 237 Y C 0.953 176.947 175.900 0.157 0.000 1.011 237 Y CA -1.557 56.596 58.100 0.088 0.000 1.093 237 Y CB 0.688 39.224 38.460 0.126 0.000 1.201 237 Y HN -0.160 nan 8.280 nan 0.000 0.455 238 D N 0.880 121.442 120.400 0.270 0.000 2.384 238 D HA -0.015 4.625 4.640 -0.001 0.000 0.244 238 D C 1.159 177.597 176.300 0.230 0.000 1.251 238 D CA -0.420 53.729 54.000 0.248 0.000 0.961 238 D CB 0.614 41.480 40.800 0.110 0.000 1.116 238 D HN 0.571 nan 8.370 nan 0.000 0.484 239 M N -0.273 119.327 119.600 -0.000 0.000 2.082 239 M HA -0.104 4.376 4.480 -0.001 0.000 0.258 239 M C 1.670 177.761 176.300 -0.348 0.000 1.069 239 M CA 1.623 56.656 55.300 -0.446 0.000 1.102 239 M CB -0.586 31.478 32.600 -0.894 0.000 1.336 239 M HN 0.537 nan 8.290 nan 0.000 0.404 240 L N -0.888 120.192 121.223 -0.238 0.000 2.017 240 L HA -0.203 4.137 4.340 -0.001 0.000 0.208 240 L C 2.434 179.261 176.870 -0.072 0.000 1.073 240 L CA 1.711 56.455 54.840 -0.160 0.000 0.745 240 L CB -0.916 41.079 42.059 -0.107 0.000 0.894 240 L HN 0.306 nan 8.230 nan 0.000 0.432 241 E N 0.121 120.315 120.200 -0.009 0.000 2.153 241 E HA -0.159 4.191 4.350 -0.001 0.000 0.194 241 E C 2.132 178.720 176.600 -0.020 0.000 0.988 241 E CA 1.429 57.834 56.400 0.009 0.000 0.811 241 E CB -0.024 29.727 29.700 0.084 0.000 0.746 241 E HN 0.244 nan 8.360 nan 0.000 0.466 242 S N -0.188 115.543 115.700 0.052 0.000 2.402 242 S HA -0.062 4.408 4.470 -0.001 0.000 0.229 242 S C 1.877 176.550 174.600 0.121 0.000 1.021 242 S CA 1.083 59.352 58.200 0.115 0.000 0.974 242 S CB -0.254 63.097 63.200 0.252 0.000 0.800 242 S HN 0.314 nan 8.310 nan 0.000 0.484 243 I N 1.316 121.896 120.570 0.017 0.000 2.202 243 I HA -0.169 4.001 4.170 -0.001 0.000 0.242 243 I C 2.519 178.679 176.117 0.073 0.000 1.091 243 I CA 1.112 62.461 61.300 0.081 0.000 1.368 243 I CB -0.278 37.699 38.000 -0.039 0.000 1.058 243 I HN 0.174 nan 8.210 nan 0.000 0.410 244 R N 0.790 121.298 120.500 0.013 0.000 2.152 244 R HA -0.148 4.191 4.340 -0.001 0.000 0.232 244 R C 2.049 178.332 176.300 -0.029 0.000 1.117 244 R CA 1.069 57.166 56.100 -0.004 0.000 0.981 244 R CB -0.213 30.074 30.300 -0.021 0.000 0.870 244 R HN 0.414 nan 8.270 nan 0.000 0.451 245 K N -0.190 120.176 120.400 -0.058 0.000 2.284 245 K HA 0.006 4.326 4.320 -0.001 0.000 0.198 245 K C 1.743 178.310 176.600 -0.054 0.000 1.048 245 K CA 0.444 56.674 56.287 -0.096 0.000 0.987 245 K CB 0.372 32.737 32.500 -0.225 0.000 0.800 245 K HN 0.063 nan 8.250 nan 0.000 0.486 246 E N 0.537 120.732 120.200 -0.009 0.000 2.075 246 E HA -0.033 4.317 4.350 -0.001 0.000 0.190 246 E C 1.138 177.692 176.600 -0.077 0.000 0.969 246 E CA 0.758 57.121 56.400 -0.062 0.000 0.815 246 E CB 0.257 29.892 29.700 -0.109 0.000 0.776 246 E HN 0.114 nan 8.360 nan 0.000 0.457 247 V N -1.637 118.274 119.914 -0.005 0.000 3.158 247 V HA 0.679 4.799 4.120 -0.001 0.000 0.315 247 V C -0.277 175.839 176.094 0.036 0.000 1.148 247 V CA -0.993 61.320 62.300 0.021 0.000 1.042 247 V CB 2.459 34.345 31.823 0.106 0.000 1.101 247 V HN -0.181 nan 8.190 nan 0.000 0.448 248 K N -0.296 120.121 120.400 0.029 0.000 2.399 248 K HA 0.798 5.118 4.320 -0.001 0.000 0.260 248 K C 0.357 176.948 176.600 -0.014 0.000 1.049 248 K CA 0.096 56.388 56.287 0.007 0.000 0.890 248 K CB 1.279 33.773 32.500 -0.009 0.000 1.430 248 K HN 1.719 nan 8.250 nan 0.000 0.459 249 G N 1.239 110.015 108.800 -0.042 0.000 2.575 249 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.267 249 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.267 249 G C 0.398 175.198 174.900 -0.168 0.000 1.264 249 G CA 0.680 45.725 45.100 -0.093 0.000 0.935 249 G HN 0.584 nan 8.290 nan 0.000 0.568 250 D N -0.355 119.849 120.400 -0.328 0.000 2.178 250 D HA -0.053 4.586 4.640 -0.001 0.000 0.201 250 D C 2.567 178.496 176.300 -0.618 0.000 0.980 250 D CA 1.384 54.988 54.000 -0.660 0.000 0.842 250 D CB -0.121 39.909 40.800 -1.283 0.000 0.948 250 D HN 0.313 nan 8.370 nan 0.000 0.472 251 L N 1.394 122.425 121.223 -0.321 0.000 2.017 251 L HA -0.154 4.185 4.340 -0.001 0.000 0.208 251 L C 2.161 179.108 176.870 0.128 0.000 1.073 251 L CA 1.815 56.652 54.840 -0.005 0.000 0.745 251 L CB -0.503 41.636 42.059 0.133 0.000 0.894 251 L HN -0.033 nan 8.230 nan 0.000 0.432 252 E N -0.698 119.568 120.200 0.110 0.000 2.031 252 E HA -0.312 4.037 4.350 -0.001 0.000 0.193 252 E C 2.031 178.707 176.600 0.126 0.000 0.994 252 E CA 1.526 58.030 56.400 0.173 0.000 0.800 252 E CB -0.238 29.511 29.700 0.081 0.000 0.752 252 E HN 0.592 nan 8.360 nan 0.000 0.447 253 N N 0.247 118.956 118.700 0.015 0.000 2.104 253 N HA -0.160 4.580 4.740 -0.001 0.000 0.190 253 N C 1.607 177.141 175.510 0.039 0.000 1.024 253 N CA 1.776 54.832 53.050 0.010 0.000 0.853 253 N CB -0.323 38.135 38.487 -0.048 0.000 1.008 253 N HN 0.281 nan 8.380 nan 0.000 0.424 254 A N -0.511 122.319 122.820 0.016 0.000 1.877 254 A HA -0.080 4.239 4.320 -0.001 0.000 0.216 254 A C 2.037 179.625 177.584 0.006 0.000 1.186 254 A CA 1.124 53.185 52.037 0.041 0.000 0.620 254 A CB -1.049 18.027 19.000 0.127 0.000 0.822 254 A HN 0.334 nan 8.150 nan 0.000 0.443 255 F N 0.054 120.042 119.950 0.063 0.000 2.134 255 F HA -0.091 4.436 4.527 -0.001 0.000 0.299 255 F C 2.145 177.910 175.800 -0.058 0.000 1.097 255 F CA 1.182 59.192 58.000 0.017 0.000 1.264 255 F CB -0.530 38.510 39.000 0.066 0.000 1.001 255 F HN 0.091 nan 8.300 nan 0.000 0.479 256 L N -0.532 120.784 121.223 0.155 0.000 2.046 256 L HA -0.253 4.087 4.340 -0.001 0.000 0.208 256 L C 2.323 179.204 176.870 0.019 0.000 1.077 256 L CA 1.348 56.219 54.840 0.051 0.000 0.747 256 L CB -0.728 41.365 42.059 0.056 0.000 0.896 256 L HN 0.189 nan 8.230 nan 0.000 0.432 257 N N 0.052 118.773 118.700 0.034 0.000 2.142 257 N HA -0.182 4.558 4.740 -0.001 0.000 0.186 257 N C 1.872 177.234 175.510 -0.246 0.000 1.023 257 N CA 1.186 54.224 53.050 -0.020 0.000 0.852 257 N CB -0.080 38.441 38.487 0.056 0.000 0.998 257 N HN 0.153 nan 8.380 nan 0.000 0.424 258 L N 1.586 122.729 121.223 -0.132 0.000 1.994 258 L HA -0.108 4.231 4.340 -0.001 0.000 0.208 258 L C 2.196 179.002 176.870 -0.107 0.000 1.071 258 L CA 1.408 56.172 54.840 -0.127 0.000 0.745 258 L CB -0.733 41.315 42.059 -0.019 0.000 0.892 258 L HN -0.118 nan 8.230 nan 0.000 0.431 259 V N -0.317 119.542 119.914 -0.092 0.000 2.295 259 V HA -0.335 3.784 4.120 -0.001 0.000 0.246 259 V C 2.598 178.608 176.094 -0.140 0.000 1.049 259 V CA 2.070 64.264 62.300 -0.177 0.000 1.024 259 V CB -0.703 30.862 31.823 -0.431 0.000 0.648 259 V HN 0.569 nan 8.190 nan 0.000 0.447 260 Q N -1.310 118.408 119.800 -0.137 0.000 2.061 260 Q HA -0.283 4.056 4.340 -0.001 0.000 0.204 260 Q C 2.463 178.389 176.000 -0.124 0.000 0.984 260 Q CA 2.173 57.932 55.803 -0.073 0.000 0.846 260 Q CB -0.579 28.191 28.738 0.054 0.000 0.902 260 Q HN 0.692 nan 8.270 nan 0.000 0.421 261 C N 0.335 119.404 119.300 -0.385 0.000 2.425 261 C HA -0.123 4.336 4.460 -0.001 0.000 0.277 261 C C 2.534 177.437 174.990 -0.145 0.000 1.280 261 C CA 0.502 59.254 59.018 -0.443 0.000 1.744 261 C CB -0.930 26.344 27.740 -0.777 0.000 1.989 261 C HN 0.456 nan 8.230 nan 0.000 0.491 262 I N 0.076 120.607 120.570 -0.065 0.000 2.202 262 I HA -0.235 3.935 4.170 -0.001 0.000 0.242 262 I C 2.705 178.871 176.117 0.082 0.000 1.091 262 I CA 1.587 62.916 61.300 0.048 0.000 1.368 262 I CB -0.632 37.478 38.000 0.184 0.000 1.058 262 I HN 0.453 nan 8.210 nan 0.000 0.410 263 Q N 0.067 119.927 119.800 0.100 0.000 2.084 263 Q HA -0.136 4.204 4.340 -0.001 0.000 0.202 263 Q C 0.576 176.614 176.000 0.064 0.000 0.978 263 Q CA 1.032 56.896 55.803 0.101 0.000 0.844 263 Q CB 0.061 28.840 28.738 0.068 0.000 0.898 263 Q HN 0.299 nan 8.270 nan 0.000 0.426 264 N N -0.658 118.074 118.700 0.052 0.000 2.932 264 N HA 0.043 4.782 4.740 -0.001 0.000 0.242 264 N C -0.572 174.994 175.510 0.094 0.000 1.351 264 N CA -0.024 53.068 53.050 0.069 0.000 0.785 264 N CB 0.816 39.341 38.487 0.064 0.000 1.501 264 N HN -0.042 nan 8.380 nan 0.000 0.584 265 K N 2.496 122.956 120.400 0.100 0.000 2.026 265 K HA 0.008 4.327 4.320 -0.001 0.000 0.208 265 K C -1.084 175.680 176.600 0.273 0.000 1.048 265 K CA 1.403 57.775 56.287 0.143 0.000 0.929 265 K CB -0.204 32.400 32.500 0.173 0.000 0.713 265 K HN 0.299 nan 8.250 nan 0.000 0.439 266 P HA -0.177 nan 4.420 nan 0.000 0.215 266 P C 1.267 178.723 177.300 0.259 0.000 1.153 266 P CA 0.932 64.205 63.100 0.288 0.000 0.853 266 P CB 0.024 31.838 31.700 0.190 0.000 0.788 267 L N -1.495 119.837 121.223 0.182 0.000 2.083 267 L HA -0.167 4.173 4.340 -0.001 0.000 0.209 267 L C 2.349 179.309 176.870 0.151 0.000 1.083 267 L CA 1.723 56.646 54.840 0.139 0.000 0.752 267 L CB -1.631 40.474 42.059 0.078 0.000 0.899 267 L HN -0.066 nan 8.230 nan 0.000 0.433 268 Y N -0.395 119.908 120.300 0.006 0.000 2.097 268 Y HA -0.312 4.238 4.550 -0.001 0.000 0.282 268 Y C 2.127 177.989 175.900 -0.062 0.000 1.152 268 Y CA 2.083 60.125 58.100 -0.095 0.000 1.136 268 Y CB -0.738 37.563 38.460 -0.265 0.000 0.975 268 Y HN 0.211 nan 8.280 nan 0.000 0.498 269 F N 0.048 119.987 119.950 -0.017 0.000 2.234 269 F HA -0.060 4.467 4.527 -0.001 0.000 0.299 269 F C 2.604 178.412 175.800 0.012 0.000 1.087 269 F CA 1.093 59.038 58.000 -0.092 0.000 1.340 269 F CB -1.211 37.827 39.000 0.063 0.000 1.031 269 F HN 0.185 nan 8.300 nan 0.000 0.500 270 A N -0.146 122.850 122.820 0.294 0.000 1.933 270 A HA -0.173 4.146 4.320 -0.001 0.000 0.218 270 A C 2.005 179.812 177.584 0.371 0.000 1.175 270 A CA 1.998 54.278 52.037 0.405 0.000 0.628 270 A CB -0.719 18.514 19.000 0.389 0.000 0.814 270 A HN 0.244 nan 8.150 nan 0.000 0.444 271 D N -0.579 119.943 120.400 0.203 0.000 2.144 271 D HA -0.089 4.551 4.640 -0.001 0.000 0.200 271 D C 2.163 178.523 176.300 0.099 0.000 0.978 271 D CA 0.738 54.850 54.000 0.186 0.000 0.833 271 D CB -0.268 40.592 40.800 0.100 0.000 0.961 271 D HN 0.219 nan 8.370 nan 0.000 0.470 272 R N 0.441 120.910 120.500 -0.051 0.000 2.096 272 R HA -0.011 4.328 4.340 -0.001 0.000 0.235 272 R C 2.570 178.889 176.300 0.031 0.000 1.127 272 R CA 0.301 56.356 56.100 -0.076 0.000 0.968 272 R CB -0.929 29.244 30.300 -0.211 0.000 0.861 272 R HN 0.302 nan 8.270 nan 0.000 0.440 273 L N -0.481 120.808 121.223 0.110 0.000 2.017 273 L HA -0.210 4.130 4.340 -0.001 0.000 0.208 273 L C 2.502 179.440 176.870 0.113 0.000 1.073 273 L CA 1.411 56.320 54.840 0.115 0.000 0.745 273 L CB -0.668 41.476 42.059 0.142 0.000 0.894 273 L HN 0.087 nan 8.230 nan 0.000 0.432 274 Y N 1.238 121.560 120.300 0.035 0.000 2.128 274 Y HA -0.329 4.221 4.550 -0.001 0.000 0.284 274 Y C 2.269 178.069 175.900 -0.166 0.000 1.154 274 Y CA 1.922 59.864 58.100 -0.264 0.000 1.149 274 Y CB -0.351 37.539 38.460 -0.950 0.000 0.976 274 Y HN 0.218 nan 8.280 nan 0.000 0.505 275 D N -0.593 119.716 120.400 -0.151 0.000 2.182 275 D HA -0.174 4.466 4.640 -0.001 0.000 0.201 275 D C 2.429 178.636 176.300 -0.156 0.000 0.986 275 D CA 1.683 55.581 54.000 -0.170 0.000 0.847 275 D CB -0.504 40.281 40.800 -0.025 0.000 0.942 275 D HN 0.507 nan 8.370 nan 0.000 0.467 276 S N -1.013 114.631 115.700 -0.093 0.000 2.515 276 S HA -0.039 4.431 4.470 -0.001 0.000 0.231 276 S C 1.718 176.277 174.600 -0.069 0.000 0.987 276 S CA 0.585 58.750 58.200 -0.059 0.000 0.936 276 S CB -0.051 63.137 63.200 -0.020 0.000 0.766 276 S HN 0.207 nan 8.310 nan 0.000 0.528 277 M N 0.571 120.107 119.600 -0.107 0.000 2.296 277 M HA 0.247 4.726 4.480 -0.001 0.000 0.291 277 M C 0.307 176.555 176.300 -0.086 0.000 1.013 277 M CA -0.195 55.077 55.300 -0.048 0.000 1.089 277 M CB 0.509 33.159 32.600 0.084 0.000 1.677 277 M HN 0.257 nan 8.290 nan 0.000 0.584 278 K N 1.763 121.991 120.400 -0.285 0.000 2.414 278 K HA 0.442 4.761 4.320 -0.001 0.000 0.272 278 K C 0.596 177.119 176.600 -0.128 0.000 0.993 278 K CA 0.400 56.510 56.287 -0.294 0.000 0.964 278 K CB 0.154 32.252 32.500 -0.670 0.000 0.925 278 K HN 0.179 nan 8.250 nan 0.000 0.487 279 G N 1.304 110.071 108.800 -0.056 0.000 2.697 279 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.240 279 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.240 279 G C -0.877 174.009 174.900 -0.024 0.000 1.346 279 G CA -0.504 44.580 45.100 -0.026 0.000 0.887 279 G HN 0.669 nan 8.290 nan 0.000 0.569 280 K N 1.264 121.655 120.400 -0.014 0.000 2.469 280 K HA 0.470 4.790 4.320 -0.001 0.000 0.274 280 K C 1.341 177.934 176.600 -0.012 0.000 0.983 280 K CA 1.123 57.404 56.287 -0.010 0.000 0.974 280 K CB 0.078 32.575 32.500 -0.004 0.000 0.913 280 K HN 2.397 nan 8.250 nan 0.000 0.493 281 G N 1.522 110.319 108.800 -0.006 0.000 2.692 281 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.248 281 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.248 281 G C -0.847 174.049 174.900 -0.007 0.000 1.340 281 G CA -0.096 45.005 45.100 0.001 0.000 0.896 281 G HN 0.587 nan 8.290 nan 0.000 0.570 282 T N -0.089 114.463 114.554 -0.003 0.000 2.993 282 T HA 0.589 4.938 4.350 -0.001 0.000 0.312 282 T C -0.372 174.316 174.700 -0.021 0.000 1.115 282 T CA -0.824 61.267 62.100 -0.015 0.000 1.027 282 T CB 1.881 70.743 68.868 -0.009 0.000 1.116 282 T HN 0.633 nan 8.240 nan 0.000 0.464 283 R N 2.262 122.748 120.500 -0.025 0.000 3.171 283 R HA 0.302 4.642 4.340 -0.001 0.000 0.241 283 R C 0.944 177.232 176.300 -0.021 0.000 1.421 283 R CA -0.522 55.567 56.100 -0.017 0.000 1.444 283 R CB -0.557 29.735 30.300 -0.013 0.000 1.247 283 R HN 0.574 nan 8.270 nan 0.000 0.636 284 D N 1.603 121.971 120.400 -0.053 0.000 2.158 284 D HA -0.238 4.401 4.640 -0.001 0.000 0.197 284 D C 0.890 177.185 176.300 -0.009 0.000 0.995 284 D CA 1.387 55.340 54.000 -0.079 0.000 0.846 284 D CB 0.397 41.008 40.800 -0.316 0.000 0.941 284 D HN 0.375 nan 8.370 nan 0.000 0.456 285 K N 0.507 120.911 120.400 0.006 0.000 2.074 285 K HA -0.124 4.196 4.320 -0.001 0.000 0.209 285 K C 2.299 178.930 176.600 0.051 0.000 1.048 285 K CA 0.849 57.157 56.287 0.035 0.000 0.926 285 K CB -0.069 32.449 32.500 0.029 0.000 0.713 285 K HN 0.027 nan 8.250 nan 0.000 0.444 286 V N 1.319 121.257 119.914 0.040 0.000 2.283 286 V HA -0.200 3.920 4.120 -0.001 0.000 0.243 286 V C 2.151 178.279 176.094 0.056 0.000 1.039 286 V CA 1.215 63.546 62.300 0.052 0.000 1.016 286 V CB -0.417 31.427 31.823 0.036 0.000 0.650 286 V HN 0.234 nan 8.190 nan 0.000 0.449 287 L N 0.272 121.515 121.223 0.033 0.000 1.990 287 L HA -0.193 4.146 4.340 -0.001 0.000 0.213 287 L C 2.193 179.085 176.870 0.036 0.000 1.072 287 L CA 2.080 56.930 54.840 0.018 0.000 0.755 287 L CB -0.570 41.485 42.059 -0.006 0.000 0.889 287 L HN 0.231 nan 8.230 nan 0.000 0.432 288 I N -0.877 119.739 120.570 0.076 0.000 2.179 288 I HA -0.297 3.872 4.170 -0.001 0.000 0.242 288 I C 2.747 178.948 176.117 0.140 0.000 1.088 288 I CA 1.557 62.924 61.300 0.112 0.000 1.357 288 I CB -0.429 37.664 38.000 0.154 0.000 1.051 288 I HN 0.313 nan 8.210 nan 0.000 0.409 289 R N 1.441 122.051 120.500 0.183 0.000 2.083 289 R HA -0.195 4.144 4.340 -0.001 0.000 0.237 289 R C 2.314 178.726 176.300 0.187 0.000 1.137 289 R CA 1.807 58.070 56.100 0.271 0.000 0.951 289 R CB -0.279 30.116 30.300 0.158 0.000 0.851 289 R HN 0.311 nan 8.270 nan 0.000 0.434 290 I N 0.361 120.985 120.570 0.091 0.000 2.202 290 I HA -0.288 3.881 4.170 -0.001 0.000 0.242 290 I C 2.265 178.343 176.117 -0.064 0.000 1.091 290 I CA 0.929 62.223 61.300 -0.011 0.000 1.368 290 I CB -0.201 37.814 38.000 0.026 0.000 1.058 290 I HN 0.249 nan 8.210 nan 0.000 0.410 291 M N 0.014 119.595 119.600 -0.031 0.000 2.117 291 M HA -0.134 4.346 4.480 -0.001 0.000 0.262 291 M C 2.443 178.706 176.300 -0.061 0.000 1.065 291 M CA 1.557 56.824 55.300 -0.056 0.000 1.114 291 M CB -1.172 31.394 32.600 -0.057 0.000 1.361 291 M HN 0.100 nan 8.290 nan 0.000 0.408 292 V N 0.459 120.345 119.914 -0.047 0.000 2.307 292 V HA -0.208 3.911 4.120 -0.001 0.000 0.245 292 V C 2.544 178.573 176.094 -0.108 0.000 1.045 292 V CA 2.036 64.259 62.300 -0.129 0.000 1.024 292 V CB -0.997 30.646 31.823 -0.301 0.000 0.651 292 V HN 0.595 nan 8.190 nan 0.000 0.449 293 S N 0.090 115.795 115.700 0.009 0.000 2.453 293 S HA -0.072 4.397 4.470 -0.001 0.000 0.231 293 S C 1.781 176.337 174.600 -0.074 0.000 1.005 293 S CA 0.575 58.799 58.200 0.040 0.000 0.949 293 S CB -0.144 63.150 63.200 0.157 0.000 0.774 293 S HN 0.486 nan 8.310 nan 0.000 0.510 294 R N 1.374 121.782 120.500 -0.153 0.000 2.397 294 R HA 0.310 4.650 4.340 -0.001 0.000 0.241 294 R C 2.177 178.410 176.300 -0.111 0.000 0.914 294 R CA 0.780 56.762 56.100 -0.196 0.000 1.071 294 R CB -0.868 29.198 30.300 -0.390 0.000 1.116 294 R HN 0.678 nan 8.270 nan 0.000 0.524 295 S N 1.026 116.674 115.700 -0.086 0.000 2.387 295 S HA -0.147 4.323 4.470 -0.001 0.000 0.230 295 S C 1.358 175.933 174.600 -0.042 0.000 1.035 295 S CA 1.184 59.350 58.200 -0.057 0.000 1.014 295 S CB -0.073 63.093 63.200 -0.056 0.000 0.836 295 S HN 0.362 nan 8.310 nan 0.000 0.466 296 E N -0.005 120.168 120.200 -0.045 0.000 2.501 296 E HA 0.267 4.616 4.350 -0.001 0.000 0.200 296 E C 0.820 177.407 176.600 -0.022 0.000 1.016 296 E CA -0.077 56.303 56.400 -0.033 0.000 0.921 296 E CB 0.684 30.361 29.700 -0.038 0.000 1.034 296 E HN 0.425 nan 8.360 nan 0.000 0.468 297 V N 1.165 121.064 119.914 -0.026 0.000 2.784 297 V HA -0.021 4.099 4.120 -0.001 0.000 0.231 297 V C 0.720 176.819 176.094 0.008 0.000 1.128 297 V CA 1.127 63.422 62.300 -0.009 0.000 1.178 297 V CB 0.286 32.098 31.823 -0.017 0.000 0.943 297 V HN 0.260 nan 8.190 nan 0.000 0.500 298 D N -1.669 118.733 120.400 0.003 0.000 2.914 298 D HA 0.114 4.754 4.640 -0.001 0.000 0.349 298 D C 0.998 177.319 176.300 0.035 0.000 1.540 298 D CA -0.302 53.720 54.000 0.036 0.000 0.778 298 D CB 0.036 40.883 40.800 0.079 0.000 1.213 298 D HN 0.216 nan 8.370 nan 0.000 0.451 299 M N 0.479 120.084 119.600 0.009 0.000 2.149 299 M HA -0.050 4.429 4.480 -0.001 0.000 0.261 299 M C 1.474 177.798 176.300 0.040 0.000 1.064 299 M CA 1.222 56.529 55.300 0.013 0.000 1.102 299 M CB -0.289 32.308 32.600 -0.004 0.000 1.369 299 M HN 0.277 nan 8.290 nan 0.000 0.408 300 L N -0.019 121.229 121.223 0.042 0.000 2.046 300 L HA -0.239 4.101 4.340 -0.001 0.000 0.208 300 L C 1.918 178.827 176.870 0.066 0.000 1.077 300 L CA 2.037 56.907 54.840 0.049 0.000 0.747 300 L CB -0.923 41.161 42.059 0.040 0.000 0.896 300 L HN 0.397 nan 8.230 nan 0.000 0.432 301 K N -0.365 120.079 120.400 0.073 0.000 2.103 301 K HA -0.099 4.220 4.320 -0.001 0.000 0.204 301 K C 2.086 178.758 176.600 0.119 0.000 1.052 301 K CA 1.229 57.570 56.287 0.090 0.000 0.945 301 K CB -0.039 32.517 32.500 0.093 0.000 0.722 301 K HN 0.333 nan 8.250 nan 0.000 0.443 302 I N 0.904 121.553 120.570 0.131 0.000 2.226 302 I HA -0.298 3.872 4.170 -0.001 0.000 0.245 302 I C 2.409 178.638 176.117 0.187 0.000 1.100 302 I CA 1.329 62.733 61.300 0.175 0.000 1.374 302 I CB -0.236 37.854 38.000 0.150 0.000 1.057 302 I HN 0.128 nan 8.210 nan 0.000 0.413 303 R N 0.099 120.677 120.500 0.130 0.000 2.073 303 R HA -0.172 4.167 4.340 -0.001 0.000 0.234 303 R C 2.602 179.010 176.300 0.180 0.000 1.134 303 R CA 1.767 57.949 56.100 0.136 0.000 0.952 303 R CB -0.466 29.885 30.300 0.085 0.000 0.850 303 R HN 0.262 nan 8.270 nan 0.000 0.433 304 S N 0.481 116.260 115.700 0.131 0.000 2.356 304 S HA -0.160 4.309 4.470 -0.001 0.000 0.223 304 S C 1.777 176.443 174.600 0.109 0.000 1.032 304 S CA 1.234 59.498 58.200 0.106 0.000 1.005 304 S CB -0.061 63.184 63.200 0.075 0.000 0.867 304 S HN 0.241 nan 8.310 nan 0.000 0.449 305 E N 0.057 120.331 120.200 0.122 0.000 2.106 305 E HA -0.095 4.254 4.350 -0.001 0.000 0.192 305 E C 1.745 178.396 176.600 0.085 0.000 0.984 305 E CA 0.807 57.257 56.400 0.083 0.000 0.806 305 E CB -0.497 29.264 29.700 0.102 0.000 0.750 305 E HN 0.688 nan 8.360 nan 0.000 0.458 306 F N 2.212 122.199 119.950 0.063 0.000 2.075 306 F HA -0.258 4.269 4.527 -0.001 0.000 0.297 306 F C 2.527 178.379 175.800 0.086 0.000 1.113 306 F CA 1.891 59.969 58.000 0.131 0.000 1.218 306 F CB -0.004 39.089 39.000 0.155 0.000 0.984 306 F HN -0.100 nan 8.300 nan 0.000 0.472 307 K N 0.794 121.403 120.400 0.348 0.000 2.032 307 K HA -0.240 4.080 4.320 -0.001 0.000 0.209 307 K C 2.298 178.912 176.600 0.024 0.000 1.048 307 K CA 1.857 58.271 56.287 0.211 0.000 0.927 307 K CB -0.534 32.073 32.500 0.178 0.000 0.712 307 K HN 0.253 nan 8.250 nan 0.000 0.441 308 R N 0.256 120.744 120.500 -0.019 0.000 2.091 308 R HA -0.156 4.183 4.340 -0.001 0.000 0.238 308 R C 2.201 178.381 176.300 -0.200 0.000 1.136 308 R CA 2.091 58.141 56.100 -0.084 0.000 0.959 308 R CB -0.167 30.094 30.300 -0.066 0.000 0.856 308 R HN 0.224 nan 8.270 nan 0.000 0.437 309 K N -1.186 118.994 120.400 -0.367 0.000 2.128 309 K HA -0.074 4.245 4.320 -0.001 0.000 0.202 309 K C 0.954 177.063 176.600 -0.819 0.000 1.050 309 K CA 0.868 56.756 56.287 -0.666 0.000 0.966 309 K CB 0.178 32.078 32.500 -0.999 0.000 0.759 309 K HN 0.186 nan 8.250 nan 0.000 0.454 310 Y N -0.453 119.588 120.300 -0.431 0.000 2.457 310 Y HA 0.268 4.818 4.550 -0.001 0.000 0.263 310 Y C 1.493 177.300 175.900 -0.155 0.000 1.164 310 Y CA 0.248 58.083 58.100 -0.441 0.000 1.274 310 Y CB 0.793 38.721 38.460 -0.888 0.000 1.097 310 Y HN 0.373 nan 8.280 nan 0.000 0.523 311 G N -0.354 108.440 108.800 -0.010 0.000 2.550 311 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.233 311 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.233 311 G C 0.675 175.622 174.900 0.079 0.000 1.170 311 G CA 0.342 45.459 45.100 0.028 0.000 0.693 311 G HN 0.153 nan 8.290 nan 0.000 0.512 312 K N 1.443 121.956 120.400 0.189 0.000 2.106 312 K HA 0.634 4.953 4.320 -0.001 0.000 0.246 312 K C 0.833 177.694 176.600 0.435 0.000 0.987 312 K CA 0.202 56.605 56.287 0.193 0.000 0.904 312 K CB 1.437 34.017 32.500 0.134 0.000 1.071 312 K HN 0.669 nan 8.250 nan 0.000 0.453 313 S N 0.193 116.118 115.700 0.375 0.000 2.614 313 S HA 0.089 4.558 4.470 -0.001 0.000 0.265 313 S C 1.207 176.023 174.600 0.359 0.000 1.303 313 S CA -0.623 57.802 58.200 0.375 0.000 1.000 313 S CB 0.614 63.970 63.200 0.259 0.000 0.935 313 S HN 0.538 nan 8.310 nan 0.000 0.551 314 L N 1.029 122.234 121.223 -0.030 0.000 2.083 314 L HA 0.021 4.360 4.340 -0.001 0.000 0.209 314 L C 2.088 178.909 176.870 -0.082 0.000 1.083 314 L CA 1.691 56.194 54.840 -0.562 0.000 0.752 314 L CB -1.307 40.399 42.059 -0.588 0.000 0.899 314 L HN 0.886 nan 8.230 nan 0.000 0.433 315 Y N -1.215 119.060 120.300 -0.042 0.000 2.128 315 Y HA -0.389 4.161 4.550 -0.001 0.000 0.284 315 Y C 2.580 178.509 175.900 0.048 0.000 1.154 315 Y CA 2.428 60.521 58.100 -0.011 0.000 1.149 315 Y CB -0.544 37.924 38.460 0.013 0.000 0.976 315 Y HN 0.391 nan 8.280 nan 0.000 0.505 316 Y N -0.718 119.742 120.300 0.266 0.000 2.128 316 Y HA -0.367 4.183 4.550 -0.001 0.000 0.284 316 Y C 2.111 178.052 175.900 0.068 0.000 1.154 316 Y CA 2.066 60.272 58.100 0.176 0.000 1.149 316 Y CB -1.100 37.477 38.460 0.194 0.000 0.976 316 Y HN 0.245 nan 8.280 nan 0.000 0.505 317 Y N -0.116 120.321 120.300 0.228 0.000 2.165 317 Y HA -0.285 4.264 4.550 -0.001 0.000 0.286 317 Y C 2.473 178.306 175.900 -0.110 0.000 1.155 317 Y CA 2.042 60.204 58.100 0.102 0.000 1.164 317 Y CB -0.343 38.221 38.460 0.173 0.000 0.978 317 Y HN 0.121 nan 8.280 nan 0.000 0.513 318 I N -0.342 120.200 120.570 -0.047 0.000 2.179 318 I HA -0.366 3.803 4.170 -0.001 0.000 0.242 318 I C 2.553 178.508 176.117 -0.270 0.000 1.088 318 I CA 1.603 62.784 61.300 -0.199 0.000 1.357 318 I CB -0.514 37.308 38.000 -0.296 0.000 1.051 318 I HN 0.301 nan 8.210 nan 0.000 0.409 319 Q N 0.524 120.136 119.800 -0.313 0.000 2.135 319 Q HA -0.257 4.082 4.340 -0.001 0.000 0.204 319 Q C 2.142 177.967 176.000 -0.292 0.000 0.981 319 Q CA 1.498 57.112 55.803 -0.315 0.000 0.856 319 Q CB 0.116 28.690 28.738 -0.275 0.000 0.902 319 Q HN 0.501 nan 8.270 nan 0.000 0.425 320 Q N -0.293 119.293 119.800 -0.358 0.000 2.331 320 Q HA -0.059 4.280 4.340 -0.001 0.000 0.203 320 Q C 0.628 176.504 176.000 -0.207 0.000 0.944 320 Q CA 0.957 56.559 55.803 -0.334 0.000 0.892 320 Q CB 0.295 28.733 28.738 -0.500 0.000 0.983 320 Q HN 0.393 nan 8.270 nan 0.000 0.482 321 D N 0.310 120.608 120.400 -0.169 0.000 2.367 321 D HA -0.007 4.632 4.640 -0.001 0.000 0.207 321 D C 0.100 176.357 176.300 -0.072 0.000 1.034 321 D CA 0.426 54.366 54.000 -0.100 0.000 0.861 321 D CB 0.680 41.442 40.800 -0.063 0.000 0.943 321 D HN 0.213 nan 8.370 nan 0.000 0.515 322 T N -3.101 111.383 114.554 -0.117 0.000 2.887 322 T HA 0.672 5.022 4.350 -0.001 0.000 0.292 322 T C -0.532 174.131 174.700 -0.062 0.000 1.087 322 T CA -0.983 61.075 62.100 -0.070 0.000 1.009 322 T CB 2.771 71.464 68.868 -0.292 0.000 1.203 322 T HN -0.247 nan 8.240 nan 0.000 0.518 323 K N -0.264 120.157 120.400 0.035 0.000 2.466 323 K HA 0.706 5.025 4.320 -0.001 0.000 0.260 323 K C 0.534 177.166 176.600 0.053 0.000 1.011 323 K CA -0.639 55.657 56.287 0.015 0.000 0.871 323 K CB 1.784 34.300 32.500 0.027 0.000 1.404 323 K HN 1.210 nan 8.250 nan 0.000 0.450 324 G N 1.378 110.189 108.800 0.019 0.000 2.564 324 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.273 324 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.273 324 G C 0.275 175.198 174.900 0.039 0.000 1.242 324 G CA 0.549 45.669 45.100 0.033 0.000 0.951 324 G HN 0.747 nan 8.290 nan 0.000 0.564 325 D N -0.936 119.505 120.400 0.067 0.000 2.149 325 D HA -0.108 4.532 4.640 -0.001 0.000 0.198 325 D C 1.918 178.290 176.300 0.120 0.000 0.990 325 D CA 2.038 56.084 54.000 0.078 0.000 0.839 325 D CB -0.209 40.638 40.800 0.077 0.000 0.948 325 D HN 0.446 nan 8.370 nan 0.000 0.460 326 Y N 1.850 122.155 120.300 0.009 0.000 2.128 326 Y HA -0.230 4.319 4.550 -0.001 0.000 0.284 326 Y C 2.403 178.290 175.900 -0.022 0.000 1.154 326 Y CA 1.751 59.861 58.100 0.017 0.000 1.149 326 Y CB -0.564 37.932 38.460 0.061 0.000 0.976 326 Y HN -0.048 nan 8.280 nan 0.000 0.505 327 Q N 0.540 120.241 119.800 -0.165 0.000 2.050 327 Q HA -0.262 4.077 4.340 -0.001 0.000 0.202 327 Q C 2.462 178.305 176.000 -0.261 0.000 0.980 327 Q CA 2.171 57.788 55.803 -0.309 0.000 0.840 327 Q CB -0.318 28.295 28.738 -0.208 0.000 0.898 327 Q HN 0.544 nan 8.270 nan 0.000 0.424 328 K N -0.177 120.131 120.400 -0.152 0.000 2.044 328 K HA -0.206 4.114 4.320 -0.001 0.000 0.210 328 K C 1.979 178.530 176.600 -0.082 0.000 1.049 328 K CA 1.381 57.575 56.287 -0.154 0.000 0.927 328 K CB -0.281 32.192 32.500 -0.045 0.000 0.713 328 K HN 0.273 nan 8.250 nan 0.000 0.443 329 A N 1.540 124.371 122.820 0.018 0.000 1.883 329 A HA -0.154 4.166 4.320 -0.001 0.000 0.217 329 A C 2.199 179.785 177.584 0.003 0.000 1.186 329 A CA 1.554 53.644 52.037 0.087 0.000 0.624 329 A CB -0.699 18.354 19.000 0.089 0.000 0.822 329 A HN 0.352 nan 8.150 nan 0.000 0.444 330 L N -0.688 120.450 121.223 -0.142 0.000 2.083 330 L HA -0.159 4.181 4.340 -0.001 0.000 0.209 330 L C 2.505 179.253 176.870 -0.203 0.000 1.083 330 L CA 0.923 55.645 54.840 -0.196 0.000 0.752 330 L CB -0.560 41.286 42.059 -0.354 0.000 0.899 330 L HN 0.378 nan 8.230 nan 0.000 0.433 331 L N -1.878 119.167 121.223 -0.297 0.000 2.141 331 L HA -0.223 4.117 4.340 -0.001 0.000 0.209 331 L C 2.544 179.326 176.870 -0.147 0.000 1.094 331 L CA 1.076 55.669 54.840 -0.412 0.000 0.763 331 L CB -0.533 41.120 42.059 -0.677 0.000 0.908 331 L HN 0.181 nan 8.230 nan 0.000 0.437 332 Y N 0.112 120.367 120.300 -0.075 0.000 2.220 332 Y HA -0.152 4.397 4.550 -0.001 0.000 0.291 332 Y C 2.386 178.272 175.900 -0.023 0.000 1.129 332 Y CA 0.983 59.074 58.100 -0.016 0.000 1.161 332 Y CB -0.374 38.075 38.460 -0.019 0.000 0.997 332 Y HN 0.038 nan 8.280 nan 0.000 0.522 333 L N -1.826 119.463 121.223 0.110 0.000 2.201 333 L HA -0.249 4.091 4.340 -0.001 0.000 0.212 333 L C 2.596 179.476 176.870 0.017 0.000 1.105 333 L CA 0.929 55.789 54.840 0.032 0.000 0.775 333 L CB -0.690 41.359 42.059 -0.017 0.000 0.913 333 L HN 0.338 nan 8.230 nan 0.000 0.440 334 C N 0.269 119.573 119.300 0.007 0.000 2.422 334 C HA -0.021 4.438 4.460 -0.001 0.000 0.279 334 C C 2.185 177.222 174.990 0.078 0.000 1.305 334 C CA 1.016 60.045 59.018 0.017 0.000 1.757 334 C CB -1.183 26.558 27.740 0.002 0.000 1.962 334 C HN 0.834 nan 8.230 nan 0.000 0.499 335 G N -0.889 107.982 108.800 0.119 0.000 2.195 335 G HA2 0.202 4.162 3.960 -0.001 0.000 0.246 335 G HA3 0.202 4.162 3.960 -0.001 0.000 0.246 335 G C 0.783 175.757 174.900 0.123 0.000 0.984 335 G CA 0.573 45.742 45.100 0.115 0.000 0.633 335 G HN 2.006 nan 8.290 nan 0.000 0.525 336 G N -1.136 107.773 108.800 0.182 0.000 2.351 336 G HA2 0.502 4.461 3.960 -0.001 0.000 0.353 336 G HA3 0.502 4.461 3.960 -0.001 0.000 0.353 336 G C -1.204 173.682 174.900 -0.023 0.000 1.358 336 G CA 0.488 45.620 45.100 0.053 0.000 0.995 336 G HN 0.996 nan 8.290 nan 0.000 0.611 337 D N -0.496 119.689 120.400 -0.358 0.000 2.340 337 D HA 0.641 5.280 4.640 -0.001 0.000 0.251 337 D C -0.221 176.026 176.300 -0.089 0.000 1.080 337 D CA -0.209 53.599 54.000 -0.320 0.000 0.971 337 D CB 1.191 41.632 40.800 -0.600 0.000 1.137 337 D HN 0.334 nan 8.370 nan 0.000 0.475 338 D N 0.000 120.398 120.400 -0.003 0.000 6.856 338 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 338 D CA 0.000 54.017 54.000 0.029 0.000 0.868 338 D CB 0.000 40.845 40.800 0.076 0.000 0.688 338 D HN 0.000 nan 8.370 nan 0.000 0.683