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 2wrb_1_B DATA FIRST_RESID 5 DATA SEQUENCE DQIcIGYHAN NSTEKVDTIL ERNVTVTHAK DILEKTHNGK LcKLNGIPPL DATA SEQUENCE ELGDcSIAGW LLGNPEcDRL LSVPEWSYIM EKENPRDGLc YPGSFNDYEE DATA SEQUENCE LKHLLSSVKH FEKVKILPKD RWTQHTTTGG SRAcAVSGNP SFFRNMVWLT DATA SEQUENCE EKGSNYPVAK GSYNNTSGEQ MLIIWGVHHP NDETEQRTLY QNVGTYVSVG DATA SEQUENCE TSTLNKRSTP DIATRPKVNG LGSRMEFSWT LLDMWDTINF ESTGNLIAPE DATA SEQUENCE YGFKISKRGS SGIMKTEGTL ENcETKcQTP LGAINTTLPF HNVHPLTIGE DATA SEQUENCE cPKYVKSEKL VLATGLRNVP XXXXXGLFGA IAGFIEGGWQ GMIDGWYGYH DATA SEQUENCE HSNDQGSGYA ADKESTQKAF DGITNKVNSV IEKMNTQFEA VGKEFSNLER DATA SEQUENCE RLENLNKKME DGFLDVWTYN AELLVLMENE RTLDFHDSNV KNLYDKVRMQ DATA SEQUENCE LRDNVKELGN GcFEFYHKcD DEcMNSVKNG TYDYPKYEEE S 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.459 176.300 0.265 0.000 2.045 5 D CA 0.000 54.077 54.000 0.128 0.000 0.868 5 D CB 0.000 40.825 40.800 0.042 0.000 0.688 6 Q N 0.024 120.013 119.800 0.315 0.000 2.575 6 Q HA 0.767 5.077 4.340 -0.050 0.000 0.290 6 Q C -1.645 174.622 176.000 0.446 0.000 0.963 6 Q CA -0.997 55.042 55.803 0.394 0.000 0.783 6 Q CB 2.479 31.336 28.738 0.198 0.000 1.467 6 Q HN 0.488 nan 8.270 nan 0.000 0.402 7 I N 1.026 121.862 120.570 0.444 0.000 2.607 7 I HA 0.656 4.796 4.170 -0.050 0.000 0.290 7 I C -1.538 174.828 176.117 0.415 0.000 1.129 7 I CA -0.748 60.817 61.300 0.442 0.000 1.042 7 I CB 1.629 39.914 38.000 0.475 0.000 1.242 7 I HN 0.980 nan 8.210 nan 0.000 0.421 8 c N 6.608 125.485 118.600 0.462 0.000 2.529 8 c HA 0.651 5.191 4.570 -0.050 0.000 0.329 8 c C -0.328 174.169 174.090 0.680 0.000 1.194 8 c CA -0.576 56.050 56.329 0.496 0.000 1.779 8 c CB 1.423 44.193 42.510 0.432 0.000 2.322 8 c HN 0.541 nan 8.230 nan 0.000 0.500 9 I N 2.106 123.027 120.570 0.584 0.000 2.362 9 I HA 0.701 4.841 4.170 -0.050 0.000 0.289 9 I C 0.611 176.825 176.117 0.161 0.000 0.994 9 I CA 0.723 62.281 61.300 0.430 0.000 1.158 9 I CB 1.217 39.488 38.000 0.452 0.000 1.315 9 I HN 0.906 nan 8.210 nan 0.000 0.451 10 G N 4.785 113.423 108.800 -0.271 0.000 2.727 10 G HA2 0.692 4.622 3.960 -0.050 0.000 0.289 10 G HA3 0.692 4.622 3.960 -0.050 0.000 0.289 10 G C -1.893 172.590 174.900 -0.695 0.000 1.418 10 G CA -0.543 43.803 45.100 -1.257 0.000 0.818 10 G HN 0.407 nan 8.290 nan 0.000 0.486 11 Y N -1.809 118.056 120.300 -0.726 0.000 2.576 11 Y HA 0.766 5.288 4.550 -0.047 0.000 0.346 11 Y C -0.040 175.749 175.900 -0.186 0.000 1.018 11 Y CA -1.617 56.345 58.100 -0.231 0.000 1.050 11 Y CB 0.937 39.340 38.460 -0.094 0.000 1.280 11 Y HN 0.778 nan 8.280 nan 0.000 0.474 12 H N 1.329 120.447 119.070 0.081 0.000 2.757 12 H HA 0.624 5.150 4.556 -0.050 0.000 0.370 12 H C -1.122 174.235 175.328 0.049 0.000 1.172 12 H CA -0.014 56.072 56.048 0.063 0.000 1.426 12 H CB 0.882 30.754 29.762 0.183 0.000 1.438 12 H HN 1.018 nan 8.280 nan 0.000 0.612 13 A N 4.744 127.243 122.820 -0.536 0.000 2.541 13 A HA 0.284 4.575 4.320 -0.050 0.000 0.285 13 A C -0.694 176.630 177.584 -0.434 0.000 1.058 13 A CA -0.701 51.018 52.037 -0.531 0.000 0.886 13 A CB 0.123 19.000 19.000 -0.205 0.000 1.411 13 A HN 0.935 nan 8.150 nan 0.000 0.403 14 N N 1.394 119.797 118.700 -0.495 0.000 2.547 14 N HA 0.289 4.999 4.740 -0.050 0.000 0.301 14 N C 0.351 175.812 175.510 -0.081 0.000 1.328 14 N CA -0.091 52.896 53.050 -0.104 0.000 0.932 14 N CB 0.133 38.657 38.487 0.062 0.000 1.104 14 N HN 0.413 nan 8.380 nan 0.000 0.548 15 N N -1.705 116.982 118.700 -0.021 0.000 2.321 15 N HA 0.070 4.780 4.740 -0.050 0.000 0.242 15 N C -0.577 174.918 175.510 -0.025 0.000 1.141 15 N CA -0.423 52.615 53.050 -0.020 0.000 0.864 15 N CB -0.359 38.131 38.487 0.005 0.000 1.100 15 N HN 0.433 nan 8.380 nan 0.000 0.510 16 S N 0.103 115.774 115.700 -0.049 0.000 2.584 16 S HA 0.204 4.644 4.470 -0.050 0.000 0.270 16 S C 1.042 175.616 174.600 -0.044 0.000 1.346 16 S CA 0.279 58.454 58.200 -0.042 0.000 1.018 16 S CB 0.452 63.606 63.200 -0.076 0.000 0.899 16 S HN 0.527 nan 8.310 nan 0.000 0.542 17 T N -0.065 114.474 114.554 -0.026 0.000 3.043 17 T HA 0.286 4.606 4.350 -0.050 0.000 0.272 17 T C 0.134 174.820 174.700 -0.023 0.000 0.990 17 T CA -0.380 61.705 62.100 -0.026 0.000 0.897 17 T CB -0.090 68.770 68.868 -0.015 0.000 1.111 17 T HN 0.592 nan 8.240 nan 0.000 0.529 18 E N 2.698 122.886 120.200 -0.021 0.000 2.480 18 E HA 0.139 4.459 4.350 -0.050 0.000 0.258 18 E C -0.338 176.247 176.600 -0.024 0.000 0.984 18 E CA 0.327 56.720 56.400 -0.012 0.000 0.930 18 E CB 0.397 30.098 29.700 0.002 0.000 0.936 18 E HN 0.192 nan 8.360 nan 0.000 0.466 19 K N 3.441 123.830 120.400 -0.018 0.000 2.221 19 K HA 0.430 4.721 4.320 -0.050 0.000 0.258 19 K C -0.650 175.938 176.600 -0.020 0.000 0.944 19 K CA -0.884 55.388 56.287 -0.024 0.000 0.823 19 K CB 1.670 34.156 32.500 -0.022 0.000 1.113 19 K HN 0.444 nan 8.250 nan 0.000 0.431 20 V N -1.511 118.388 119.914 -0.025 0.000 3.126 20 V HA 0.598 4.688 4.120 -0.050 0.000 0.314 20 V C -0.823 175.253 176.094 -0.029 0.000 1.138 20 V CA -0.978 61.308 62.300 -0.023 0.000 1.034 20 V CB 2.278 34.090 31.823 -0.019 0.000 1.075 20 V HN 0.544 nan 8.190 nan 0.000 0.442 21 D N 1.260 121.641 120.400 -0.032 0.000 2.252 21 D HA 0.725 5.335 4.640 -0.050 0.000 0.245 21 D C -0.066 176.212 176.300 -0.038 0.000 1.009 21 D CA 0.068 54.046 54.000 -0.036 0.000 0.870 21 D CB 2.116 42.892 40.800 -0.040 0.000 1.251 21 D HN 1.104 nan 8.370 nan 0.000 0.460 22 T N -2.148 112.383 114.554 -0.038 0.000 2.907 22 T HA 0.361 4.681 4.350 -0.050 0.000 0.290 22 T C 1.437 176.112 174.700 -0.042 0.000 1.066 22 T CA -0.746 61.332 62.100 -0.038 0.000 1.012 22 T CB 0.937 69.785 68.868 -0.033 0.000 1.184 22 T HN 0.107 nan 8.240 nan 0.000 0.522 23 I N 0.523 121.067 120.570 -0.043 0.000 2.194 23 I HA -0.113 4.027 4.170 -0.050 0.000 0.246 23 I C 2.210 178.304 176.117 -0.037 0.000 1.093 23 I CA 1.661 62.935 61.300 -0.044 0.000 1.355 23 I CB -0.873 37.102 38.000 -0.042 0.000 1.046 23 I HN 0.651 nan 8.210 nan 0.000 0.413 24 L N -0.562 120.640 121.223 -0.036 0.000 2.375 24 L HA 0.031 4.341 4.340 -0.050 0.000 0.215 24 L C 0.570 177.420 176.870 -0.033 0.000 1.108 24 L CA 0.477 55.297 54.840 -0.034 0.000 0.830 24 L CB -0.037 42.001 42.059 -0.036 0.000 0.959 24 L HN 0.299 nan 8.230 nan 0.000 0.457 25 E N 0.055 120.234 120.200 -0.034 0.000 2.445 25 E HA 0.598 4.918 4.350 -0.050 0.000 0.273 25 E C -0.995 175.585 176.600 -0.034 0.000 0.961 25 E CA -0.969 55.411 56.400 -0.034 0.000 0.807 25 E CB 1.814 31.493 29.700 -0.036 0.000 1.362 25 E HN 0.030 nan 8.360 nan 0.000 0.453 26 R N 0.011 120.492 120.500 -0.032 0.000 2.799 26 R HA 0.506 4.816 4.340 -0.050 0.000 0.270 26 R C -0.650 175.632 176.300 -0.030 0.000 1.010 26 R CA -1.188 54.893 56.100 -0.031 0.000 0.916 26 R CB 0.487 30.769 30.300 -0.029 0.000 1.228 26 R HN 0.530 nan 8.270 nan 0.000 0.469 27 N N -1.007 117.675 118.700 -0.029 0.000 2.735 27 N HA -0.137 4.573 4.740 -0.050 0.000 0.248 27 N C -1.076 174.414 175.510 -0.033 0.000 1.083 27 N CA 0.678 53.711 53.050 -0.029 0.000 0.703 27 N CB -0.916 37.556 38.487 -0.025 0.000 1.005 27 N HN 0.414 nan 8.380 nan 0.000 0.550 28 V N 0.686 120.578 119.914 -0.037 0.000 2.488 28 V HA 0.224 4.314 4.120 -0.050 0.000 0.277 28 V C 0.791 176.854 176.094 -0.050 0.000 1.046 28 V CA -0.153 62.120 62.300 -0.045 0.000 0.986 28 V CB 1.453 33.247 31.823 -0.048 0.000 0.989 28 V HN 0.227 nan 8.190 nan 0.000 0.475 29 T N 5.485 120.004 114.554 -0.059 0.000 2.771 29 T HA 0.541 4.861 4.350 -0.050 0.000 0.291 29 T C -0.102 174.541 174.700 -0.095 0.000 0.954 29 T CA -0.363 61.696 62.100 -0.068 0.000 1.045 29 T CB 1.241 70.070 68.868 -0.065 0.000 0.917 29 T HN 0.688 nan 8.240 nan 0.000 0.484 30 V N 0.571 120.424 119.914 -0.102 0.000 3.046 30 V HA 0.674 4.764 4.120 -0.050 0.000 0.316 30 V C 1.279 177.252 176.094 -0.203 0.000 1.104 30 V CA -0.465 61.746 62.300 -0.148 0.000 1.006 30 V CB 1.326 33.084 31.823 -0.107 0.000 1.058 30 V HN 0.859 nan 8.190 nan 0.000 0.440 31 T N -0.760 113.592 114.554 -0.337 0.000 2.857 31 T HA 0.093 4.413 4.350 -0.050 0.000 0.266 31 T C 0.516 174.795 174.700 -0.702 0.000 1.048 31 T CA 1.563 63.309 62.100 -0.589 0.000 1.139 31 T CB -0.613 67.764 68.868 -0.819 0.000 0.874 31 T HN 0.983 nan 8.240 nan 0.000 0.455 32 H N -0.026 119.088 119.070 0.073 0.000 2.996 32 H HA 0.795 5.321 4.556 -0.051 0.000 0.368 32 H C -0.761 174.621 175.328 0.091 0.000 1.185 32 H CA -0.702 55.419 56.048 0.121 0.000 1.160 32 H CB 1.847 31.747 29.762 0.230 0.000 1.820 32 H HN 0.464 nan 8.280 nan 0.000 0.547 33 A N 1.701 124.636 122.820 0.190 0.000 2.539 33 A HA 0.684 4.974 4.320 -0.050 0.000 0.296 33 A C -1.321 176.328 177.584 0.108 0.000 1.073 33 A CA -0.877 51.232 52.037 0.120 0.000 0.700 33 A CB 2.029 21.068 19.000 0.065 0.000 1.296 33 A HN 0.420 nan 8.150 nan 0.000 0.405 34 K N 1.016 121.467 120.400 0.085 0.000 2.270 34 K HA 0.436 4.726 4.320 -0.050 0.000 0.255 34 K C -1.739 174.894 176.600 0.055 0.000 0.936 34 K CA -0.380 55.949 56.287 0.071 0.000 0.809 34 K CB 1.889 34.428 32.500 0.065 0.000 1.131 34 K HN 0.838 nan 8.250 nan 0.000 0.427 35 D N 2.998 123.429 120.400 0.052 0.000 2.198 35 D HA 0.205 4.815 4.640 -0.050 0.000 0.245 35 D C 0.901 177.237 176.300 0.059 0.000 1.079 35 D CA -0.448 53.581 54.000 0.048 0.000 0.854 35 D CB 0.727 41.553 40.800 0.043 0.000 1.148 35 D HN 0.533 nan 8.370 nan 0.000 0.456 36 I N 1.251 121.866 120.570 0.075 0.000 3.974 36 I HA 0.338 4.478 4.170 -0.050 0.000 0.334 36 I C -0.661 175.550 176.117 0.158 0.000 1.437 36 I CA -0.428 60.939 61.300 0.112 0.000 1.113 36 I CB 0.229 38.317 38.000 0.148 0.000 1.063 36 I HN 0.126 nan 8.210 nan 0.000 0.400 37 L N 2.277 123.567 121.223 0.113 0.000 2.276 37 L HA 0.529 4.839 4.340 -0.050 0.000 0.286 37 L C -0.106 176.825 176.870 0.101 0.000 1.024 37 L CA -0.167 54.745 54.840 0.118 0.000 0.826 37 L CB 1.174 43.265 42.059 0.052 0.000 1.211 37 L HN 0.117 nan 8.230 nan 0.000 0.422 38 E N 4.177 124.455 120.200 0.129 0.000 2.289 38 E HA 0.267 4.587 4.350 -0.050 0.000 0.278 38 E C -0.247 176.440 176.600 0.145 0.000 1.032 38 E CA 0.201 56.671 56.400 0.117 0.000 0.854 38 E CB 0.678 30.439 29.700 0.101 0.000 1.046 38 E HN 0.644 nan 8.360 nan 0.000 0.409 39 K N 1.675 122.145 120.400 0.117 0.000 2.553 39 K HA 0.251 4.541 4.320 -0.050 0.000 0.205 39 K C -0.459 176.233 176.600 0.154 0.000 1.168 39 K CA -0.425 55.939 56.287 0.128 0.000 1.043 39 K CB 0.792 33.346 32.500 0.090 0.000 0.967 39 K HN 0.287 nan 8.250 nan 0.000 0.585 40 T N 1.891 116.536 114.554 0.151 0.000 2.885 40 T HA 0.389 4.709 4.350 -0.050 0.000 0.285 40 T C -0.871 173.966 174.700 0.229 0.000 1.019 40 T CA -0.689 61.526 62.100 0.190 0.000 1.010 40 T CB 1.119 70.042 68.868 0.092 0.000 1.022 40 T HN 0.423 nan 8.240 nan 0.000 0.466 41 H N -0.299 118.778 119.070 0.012 0.000 2.907 41 H HA 0.626 5.152 4.556 -0.050 0.000 0.361 41 H C 0.248 175.572 175.328 -0.008 0.000 1.194 41 H CA -1.214 54.830 56.048 -0.007 0.000 1.152 41 H CB 0.922 30.680 29.762 -0.007 0.000 1.867 41 H HN 0.425 nan 8.280 nan 0.000 0.561 42 N N 0.277 118.960 118.700 -0.028 0.000 2.276 42 N HA 0.098 4.808 4.740 -0.050 0.000 0.212 42 N C 1.130 176.580 175.510 -0.100 0.000 1.127 42 N CA 0.133 53.130 53.050 -0.089 0.000 0.834 42 N CB 0.073 38.538 38.487 -0.036 0.000 1.014 42 N HN 1.137 nan 8.380 nan 0.000 0.491 43 G N 0.039 108.765 108.800 -0.123 0.000 2.225 43 G HA2 -0.358 3.572 3.960 -0.050 0.000 0.272 43 G HA3 -0.358 3.572 3.960 -0.050 0.000 0.272 43 G C -0.295 174.609 174.900 0.007 0.000 0.996 43 G CA 0.875 45.948 45.100 -0.046 0.000 0.710 43 G HN 0.557 nan 8.290 nan 0.000 0.522 44 K N -0.693 119.714 120.400 0.011 0.000 2.203 44 K HA 0.692 4.982 4.320 -0.050 0.000 0.251 44 K C 0.104 176.716 176.600 0.020 0.000 0.944 44 K CA -0.978 55.314 56.287 0.008 0.000 0.829 44 K CB 1.888 34.387 32.500 -0.002 0.000 1.125 44 K HN 0.091 nan 8.250 nan 0.000 0.430 45 L N 2.110 123.346 121.223 0.022 0.000 2.350 45 L HA 0.366 4.676 4.340 -0.050 0.000 0.275 45 L C -0.458 176.448 176.870 0.061 0.000 1.099 45 L CA -0.452 54.420 54.840 0.052 0.000 0.808 45 L CB 0.855 42.945 42.059 0.052 0.000 1.149 45 L HN 0.710 nan 8.230 nan 0.000 0.442 46 c N 0.723 119.391 118.600 0.114 0.000 3.213 46 c HA 0.424 4.964 4.570 -0.050 0.000 0.319 46 c C -0.290 173.890 174.090 0.148 0.000 1.386 46 c CA -1.529 54.853 56.329 0.088 0.000 1.494 46 c CB 2.059 44.599 42.510 0.051 0.000 1.905 46 c HN 0.672 nan 8.230 nan 0.000 0.456 47 K N 0.575 121.031 120.400 0.093 0.000 2.295 47 K HA 0.435 4.725 4.320 -0.050 0.000 0.270 47 K C -1.002 175.683 176.600 0.142 0.000 1.011 47 K CA -0.263 56.089 56.287 0.108 0.000 0.953 47 K CB 0.429 32.962 32.500 0.056 0.000 0.956 47 K HN 0.355 nan 8.250 nan 0.000 0.477 48 L N 3.505 124.844 121.223 0.193 0.000 2.295 48 L HA 0.195 4.505 4.340 -0.050 0.000 0.281 48 L C -0.713 176.236 176.870 0.131 0.000 1.018 48 L CA 0.208 55.148 54.840 0.167 0.000 0.841 48 L CB 0.090 42.299 42.059 0.250 0.000 1.218 48 L HN 0.731 nan 8.230 nan 0.000 0.424 49 N N 3.898 122.651 118.700 0.087 0.000 2.735 49 N HA -0.202 4.508 4.740 -0.050 0.000 0.248 49 N C 0.929 176.470 175.510 0.051 0.000 1.083 49 N CA 0.975 54.065 53.050 0.066 0.000 0.703 49 N CB -1.021 37.512 38.487 0.077 0.000 1.005 49 N HN 1.156 nan 8.380 nan 0.000 0.550 50 G N -1.538 107.292 108.800 0.050 0.000 2.241 50 G HA2 -0.301 3.629 3.960 -0.050 0.000 0.244 50 G HA3 -0.301 3.629 3.960 -0.050 0.000 0.244 50 G C 0.150 175.075 174.900 0.042 0.000 0.998 50 G CA 0.305 45.428 45.100 0.038 0.000 0.621 50 G HN 0.423 nan 8.290 nan 0.000 0.519 51 I N 2.577 123.181 120.570 0.057 0.000 2.460 51 I HA 0.407 4.547 4.170 -0.050 0.000 0.298 51 I C -2.083 174.073 176.117 0.065 0.000 0.989 51 I CA -2.574 58.759 61.300 0.056 0.000 1.173 51 I CB 2.092 40.121 38.000 0.049 0.000 1.338 51 I HN -0.110 nan 8.210 nan 0.000 0.456 52 P HA 0.302 nan 4.420 nan 0.000 0.276 52 P C -2.685 174.558 177.300 -0.094 0.000 1.261 52 P CA -1.710 61.376 63.100 -0.024 0.000 0.800 52 P CB -0.033 31.646 31.700 -0.035 0.000 1.066 53 P HA 0.273 nan 4.420 nan 0.000 0.293 53 P C -0.871 176.124 177.300 -0.509 0.000 1.291 53 P CA -0.690 62.034 63.100 -0.627 0.000 0.867 53 P CB 0.508 31.408 31.700 -1.334 0.000 1.074 54 L N 2.864 123.666 121.223 -0.702 0.000 2.562 54 L HA 0.073 4.383 4.340 -0.050 0.000 0.271 54 L C 0.124 176.536 176.870 -0.762 0.000 1.167 54 L CA 0.778 55.025 54.840 -0.988 0.000 0.917 54 L CB -0.647 40.260 42.059 -1.921 0.000 1.187 54 L HN 0.312 nan 8.230 nan 0.000 0.482 55 E N 6.187 126.033 120.200 -0.591 0.000 2.146 55 E HA 0.159 4.479 4.350 -0.050 0.000 0.282 55 E C 0.387 176.694 176.600 -0.488 0.000 0.989 55 E CA -0.283 55.846 56.400 -0.452 0.000 0.799 55 E CB 1.321 30.835 29.700 -0.310 0.000 1.088 55 E HN 0.707 nan 8.360 nan 0.000 0.397 56 L N 2.429 123.385 121.223 -0.445 0.000 2.513 56 L HA 0.140 4.451 4.340 -0.050 0.000 0.222 56 L C 1.355 178.070 176.870 -0.258 0.000 1.096 56 L CA 0.449 55.034 54.840 -0.425 0.000 0.857 56 L CB -0.308 41.502 42.059 -0.417 0.000 1.026 56 L HN 0.930 nan 8.230 nan 0.000 0.469 57 G N 0.851 109.526 108.800 -0.208 0.000 2.591 57 G HA2 -0.369 3.561 3.960 -0.050 0.000 0.298 57 G HA3 -0.369 3.561 3.960 -0.050 0.000 0.298 57 G C 0.484 175.318 174.900 -0.110 0.000 1.195 57 G CA 0.443 45.461 45.100 -0.138 0.000 0.989 57 G HN 0.277 nan 8.290 nan 0.000 0.551 58 D N 0.638 120.990 120.400 -0.080 0.000 2.340 58 D HA 0.166 4.776 4.640 -0.050 0.000 0.220 58 D C 0.920 177.189 176.300 -0.052 0.000 1.039 58 D CA 0.501 54.466 54.000 -0.057 0.000 0.866 58 D CB -0.134 40.643 40.800 -0.038 0.000 0.913 58 D HN 0.379 nan 8.370 nan 0.000 0.523 59 c N 0.823 119.382 118.600 -0.069 0.000 2.443 59 c HA 0.381 4.921 4.570 -0.050 0.000 0.369 59 c C 1.020 175.075 174.090 -0.059 0.000 1.241 59 c CA -0.694 55.608 56.329 -0.045 0.000 2.413 59 c CB 1.079 43.570 42.510 -0.030 0.000 2.451 59 c HN 0.271 nan 8.230 nan 0.000 0.595 60 S N 1.987 117.676 115.700 -0.017 0.000 2.654 60 S HA 0.468 4.908 4.470 -0.050 0.000 0.283 60 S C 0.993 175.606 174.600 0.021 0.000 1.180 60 S CA -0.646 57.550 58.200 -0.006 0.000 1.021 60 S CB 0.478 63.690 63.200 0.020 0.000 1.018 60 S HN 0.606 nan 8.310 nan 0.000 0.532 61 I N 1.356 121.935 120.570 0.014 0.000 2.194 61 I HA -0.258 3.882 4.170 -0.050 0.000 0.246 61 I C 2.867 179.014 176.117 0.050 0.000 1.093 61 I CA 1.860 63.182 61.300 0.037 0.000 1.355 61 I CB -1.208 36.727 38.000 -0.109 0.000 1.046 61 I HN 0.869 nan 8.210 nan 0.000 0.413 62 A N 1.223 124.052 122.820 0.015 0.000 1.877 62 A HA -0.126 4.164 4.320 -0.050 0.000 0.216 62 A C 2.491 180.017 177.584 -0.096 0.000 1.186 62 A CA 1.976 53.908 52.037 -0.174 0.000 0.620 62 A CB -1.415 17.353 19.000 -0.387 0.000 0.822 62 A HN 0.459 nan 8.150 nan 0.000 0.443 63 G N -1.509 107.284 108.800 -0.012 0.000 2.440 63 G HA2 -0.290 3.640 3.960 -0.050 0.000 0.218 63 G HA3 -0.290 3.640 3.960 -0.050 0.000 0.218 63 G C 1.372 176.331 174.900 0.098 0.000 1.154 63 G CA 1.199 46.331 45.100 0.054 0.000 0.767 63 G HN 0.699 nan 8.290 nan 0.000 0.552 64 W N 1.344 122.583 121.300 -0.101 0.000 2.353 64 W HA -0.016 4.614 4.660 -0.050 0.000 0.319 64 W C 2.354 178.828 176.519 -0.075 0.000 1.207 64 W CA 1.440 58.722 57.345 -0.105 0.000 1.291 64 W CB -0.675 28.675 29.460 -0.184 0.000 1.159 64 W HN 0.123 nan 8.180 nan 0.000 0.478 65 L N 0.224 121.259 121.223 -0.314 0.000 2.042 65 L HA -0.249 4.061 4.340 -0.050 0.000 0.210 65 L C 2.566 179.316 176.870 -0.200 0.000 1.076 65 L CA 1.404 55.928 54.840 -0.526 0.000 0.749 65 L CB -1.039 40.746 42.059 -0.458 0.000 0.893 65 L HN 0.072 nan 8.230 nan 0.000 0.432 66 L N -0.434 120.670 121.223 -0.198 0.000 2.291 66 L HA 0.002 4.312 4.340 -0.050 0.000 0.214 66 L C 1.236 178.085 176.870 -0.035 0.000 1.120 66 L CA 0.693 55.363 54.840 -0.284 0.000 0.799 66 L CB -0.551 40.998 42.059 -0.851 0.000 0.925 66 L HN 0.551 nan 8.230 nan 0.000 0.446 67 G N 0.920 109.737 108.800 0.029 0.000 2.255 67 G HA2 -0.262 3.668 3.960 -0.050 0.000 0.239 67 G HA3 -0.262 3.668 3.960 -0.050 0.000 0.239 67 G C 0.013 175.014 174.900 0.169 0.000 1.083 67 G CA -0.066 45.090 45.100 0.094 0.000 0.826 67 G HN 0.352 nan 8.290 nan 0.000 0.493 68 N N 0.472 119.298 118.700 0.209 0.000 2.357 68 N HA 0.145 4.855 4.740 -0.050 0.000 0.257 68 N C -0.382 175.163 175.510 0.058 0.000 1.250 68 N CA -1.026 52.105 53.050 0.136 0.000 0.862 68 N CB 1.067 39.636 38.487 0.137 0.000 1.066 68 N HN 0.116 nan 8.380 nan 0.000 0.468 69 P HA -0.078 nan 4.420 nan 0.000 0.219 69 P C 0.574 177.888 177.300 0.022 0.000 1.146 69 P CA 0.986 64.096 63.100 0.017 0.000 0.808 69 P CB 0.318 32.017 31.700 -0.001 0.000 0.779 70 E N -1.525 118.685 120.200 0.017 0.000 2.516 70 E HA -0.052 4.268 4.350 -0.050 0.000 0.199 70 E C 0.279 176.895 176.600 0.026 0.000 1.069 70 E CA 0.426 56.836 56.400 0.017 0.000 0.876 70 E CB -0.921 28.785 29.700 0.010 0.000 0.843 70 E HN 0.174 nan 8.360 nan 0.000 0.530 71 c N 0.705 119.333 118.600 0.048 0.000 2.647 71 c HA 0.274 4.814 4.570 -0.050 0.000 0.296 71 c C 0.889 175.026 174.090 0.079 0.000 1.403 71 c CA -0.817 55.553 56.329 0.067 0.000 1.781 71 c CB -0.534 42.046 42.510 0.118 0.000 2.464 71 c HN 0.248 nan 8.230 nan 0.000 0.559 72 D N 1.022 121.453 120.400 0.052 0.000 2.249 72 D HA -0.026 4.584 4.640 -0.050 0.000 0.205 72 D C 2.070 178.392 176.300 0.037 0.000 0.962 72 D CA 0.733 54.763 54.000 0.050 0.000 0.860 72 D CB -0.105 40.717 40.800 0.037 0.000 0.955 72 D HN 0.417 nan 8.370 nan 0.000 0.505 73 R N 0.162 120.673 120.500 0.019 0.000 2.343 73 R HA 0.123 4.433 4.340 -0.050 0.000 0.202 73 R C 0.208 176.500 176.300 -0.013 0.000 1.023 73 R CA -0.001 56.100 56.100 0.001 0.000 1.084 73 R CB -0.068 30.226 30.300 -0.011 0.000 0.956 73 R HN 0.122 nan 8.270 nan 0.000 0.478 74 L N 0.919 122.144 121.223 0.003 0.000 2.349 74 L HA 0.040 4.350 4.340 -0.050 0.000 0.275 74 L C 1.621 178.478 176.870 -0.023 0.000 1.115 74 L CA -0.081 54.737 54.840 -0.037 0.000 0.820 74 L CB 0.997 43.041 42.059 -0.026 0.000 1.135 74 L HN 0.198 nan 8.230 nan 0.000 0.445 75 L N 2.139 123.314 121.223 -0.079 0.000 1.970 75 L HA -0.176 4.134 4.340 -0.050 0.000 0.212 75 L C 0.776 177.646 176.870 -0.001 0.000 1.071 75 L CA 1.137 55.946 54.840 -0.052 0.000 0.751 75 L CB 0.100 42.103 42.059 -0.093 0.000 0.889 75 L HN 0.925 nan 8.230 nan 0.000 0.432 76 S N -0.397 115.286 115.700 -0.029 0.000 3.956 76 S HA -0.083 4.357 4.470 -0.050 0.000 0.543 76 S C -0.208 174.479 174.600 0.144 0.000 0.751 76 S CA 0.136 58.402 58.200 0.110 0.000 1.360 76 S CB -1.946 61.398 63.200 0.239 0.000 0.824 76 S HN 0.373 nan 8.310 nan 0.000 0.719 77 V N -0.017 119.958 119.914 0.102 0.000 3.051 77 V HA 0.361 4.451 4.120 -0.050 0.000 0.306 77 V C -0.938 175.365 176.094 0.349 0.000 1.083 77 V CA -1.160 61.251 62.300 0.184 0.000 1.104 77 V CB 0.114 32.027 31.823 0.151 0.000 1.027 77 V HN 0.348 nan 8.190 nan 0.000 0.483 78 P HA 0.146 nan 4.420 nan 0.000 0.226 78 P C 0.119 177.537 177.300 0.197 0.000 1.161 78 P CA 0.654 63.905 63.100 0.253 0.000 0.804 78 P CB 0.381 32.208 31.700 0.210 0.000 0.829 79 E N -0.203 120.107 120.200 0.184 0.000 2.291 79 E HA 0.392 4.712 4.350 -0.050 0.000 0.276 79 E C -1.719 174.951 176.600 0.117 0.000 0.896 79 E CA -0.987 55.425 56.400 0.022 0.000 0.774 79 E CB 1.247 30.965 29.700 0.029 0.000 1.227 79 E HN -0.026 nan 8.360 nan 0.000 0.413 80 W N 2.795 124.051 121.300 -0.073 0.000 2.992 80 W HA 0.591 5.220 4.660 -0.050 0.000 0.342 80 W C 0.105 176.571 176.519 -0.090 0.000 1.176 80 W CA -0.310 56.960 57.345 -0.125 0.000 1.118 80 W CB 0.678 30.001 29.460 -0.229 0.000 1.457 80 W HN 0.308 nan 8.180 nan 0.000 0.573 81 S N -0.697 115.115 115.700 0.187 0.000 2.575 81 S HA 0.323 4.763 4.470 -0.050 0.000 0.230 81 S C -0.118 174.693 174.600 0.351 0.000 1.062 81 S CA 0.501 58.810 58.200 0.182 0.000 0.913 81 S CB -0.446 62.885 63.200 0.218 0.000 0.837 81 S HN 0.860 nan 8.310 nan 0.000 0.487 82 Y N -0.717 119.686 120.300 0.172 0.000 2.829 82 Y HA 0.815 5.335 4.550 -0.048 0.000 0.322 82 Y C -1.428 174.493 175.900 0.035 0.000 1.357 82 Y CA -1.867 56.296 58.100 0.106 0.000 1.081 82 Y CB 0.848 39.323 38.460 0.025 0.000 1.339 82 Y HN -0.028 nan 8.280 nan 0.000 0.469 83 I N 2.422 122.985 120.570 -0.011 0.000 2.466 83 I HA 0.338 4.478 4.170 -0.050 0.000 0.289 83 I C -0.960 175.027 176.117 -0.216 0.000 1.026 83 I CA -0.808 60.316 61.300 -0.293 0.000 1.078 83 I CB 2.012 39.840 38.000 -0.287 0.000 1.249 83 I HN 0.573 nan 8.210 nan 0.000 0.429 84 M N 6.099 125.493 119.600 -0.343 0.000 2.135 84 M HA 0.278 4.728 4.480 -0.050 0.000 0.345 84 M C -0.157 176.003 176.300 -0.234 0.000 1.340 84 M CA 0.325 55.492 55.300 -0.222 0.000 1.162 84 M CB 0.535 32.993 32.600 -0.236 0.000 1.570 84 M HN 0.529 nan 8.290 nan 0.000 0.454 85 E N 2.740 122.842 120.200 -0.163 0.000 2.339 85 E HA 0.499 4.819 4.350 -0.050 0.000 0.262 85 E C -0.992 175.549 176.600 -0.099 0.000 0.934 85 E CA -0.783 55.527 56.400 -0.150 0.000 0.802 85 E CB 2.131 31.750 29.700 -0.135 0.000 1.275 85 E HN 0.487 nan 8.360 nan 0.000 0.427 86 K N 0.922 121.274 120.400 -0.080 0.000 2.139 86 K HA 0.222 4.512 4.320 -0.050 0.000 0.243 86 K C -0.781 175.799 176.600 -0.033 0.000 0.983 86 K CA -0.680 55.575 56.287 -0.053 0.000 0.890 86 K CB 1.230 33.701 32.500 -0.048 0.000 1.090 86 K HN 0.313 nan 8.250 nan 0.000 0.445 87 E N 2.387 122.575 120.200 -0.020 0.000 2.166 87 E HA 0.011 4.331 4.350 -0.050 0.000 0.279 87 E C -1.127 175.471 176.600 -0.004 0.000 1.095 87 E CA 0.225 56.622 56.400 -0.006 0.000 0.888 87 E CB -0.190 29.511 29.700 0.001 0.000 1.041 87 E HN 0.440 nan 8.360 nan 0.000 0.414 88 N N 3.448 122.148 118.700 0.001 0.000 2.681 88 N HA -0.104 4.606 4.740 -0.050 0.000 0.265 88 N C -2.561 172.946 175.510 -0.005 0.000 1.157 88 N CA 0.092 53.144 53.050 0.003 0.000 0.674 88 N CB -1.115 37.376 38.487 0.006 0.000 0.887 88 N HN 0.380 nan 8.380 nan 0.000 0.557 89 P HA 0.159 nan 4.420 nan 0.000 0.276 89 P C 1.054 178.349 177.300 -0.008 0.000 1.230 89 P CA -0.331 62.760 63.100 -0.016 0.000 0.776 89 P CB 0.961 32.649 31.700 -0.020 0.000 0.888 90 R N 2.408 122.902 120.500 -0.011 0.000 2.081 90 R HA -0.060 4.250 4.340 -0.050 0.000 0.235 90 R C -0.275 176.027 176.300 0.003 0.000 1.131 90 R CA 1.333 57.431 56.100 -0.004 0.000 0.960 90 R CB 0.113 30.408 30.300 -0.008 0.000 0.856 90 R HN 0.480 nan 8.270 nan 0.000 0.436 91 D N -0.262 120.140 120.400 0.003 0.000 2.461 91 D HA 0.241 4.851 4.640 -0.050 0.000 0.240 91 D C -0.384 175.933 176.300 0.028 0.000 1.094 91 D CA -0.115 53.895 54.000 0.017 0.000 0.868 91 D CB 1.738 42.547 40.800 0.016 0.000 1.062 91 D HN 0.404 nan 8.370 nan 0.000 0.530 92 G N 1.031 109.853 108.800 0.038 0.000 3.069 92 G HA2 0.251 4.181 3.960 -0.050 0.000 0.205 92 G HA3 0.251 4.181 3.960 -0.050 0.000 0.205 92 G C -0.020 174.939 174.900 0.099 0.000 1.771 92 G CA -0.493 44.628 45.100 0.036 0.000 0.739 92 G HN 0.375 nan 8.290 nan 0.000 0.784 93 L N 2.988 124.271 121.223 0.100 0.000 2.448 93 L HA 0.098 4.408 4.340 -0.050 0.000 0.278 93 L C 2.193 179.212 176.870 0.248 0.000 1.201 93 L CA -0.654 54.328 54.840 0.237 0.000 1.036 93 L CB 0.010 42.188 42.059 0.197 0.000 1.325 93 L HN 0.699 nan 8.230 nan 0.000 0.441 94 c N 1.613 120.342 118.600 0.216 0.000 2.385 94 c HA -0.248 4.292 4.570 -0.050 0.000 0.275 94 c C 1.329 175.472 174.090 0.089 0.000 1.207 94 c CA 0.149 56.510 56.329 0.052 0.000 1.760 94 c CB -0.979 41.464 42.510 -0.111 0.000 2.051 94 c HN 0.606 nan 8.230 nan 0.000 0.467 95 Y N 4.036 124.380 120.300 0.073 0.000 2.393 95 Y HA 0.453 4.973 4.550 -0.050 0.000 0.338 95 Y C -2.102 173.945 175.900 0.245 0.000 1.029 95 Y CA -2.492 55.709 58.100 0.169 0.000 1.239 95 Y CB 0.431 39.030 38.460 0.232 0.000 1.170 95 Y HN 0.211 nan 8.280 nan 0.000 0.515 96 P HA 0.272 nan 4.420 nan 0.000 0.268 96 P C 0.063 177.533 177.300 0.283 0.000 1.208 96 P CA 0.628 63.812 63.100 0.140 0.000 0.777 96 P CB 0.958 32.666 31.700 0.013 0.000 0.875 97 G N 0.124 109.056 108.800 0.219 0.000 2.534 97 G HA2 0.439 4.369 3.960 -0.050 0.000 0.142 97 G HA3 0.439 4.369 3.960 -0.050 0.000 0.142 97 G C -1.233 173.769 174.900 0.170 0.000 1.178 97 G CA 0.178 45.407 45.100 0.216 0.000 1.037 97 G HN 0.823 nan 8.290 nan 0.000 0.474 98 S N -1.526 114.283 115.700 0.182 0.000 2.636 98 S HA 0.764 5.204 4.470 -0.050 0.000 0.268 98 S C -1.817 172.900 174.600 0.196 0.000 1.159 98 S CA -0.671 57.618 58.200 0.149 0.000 0.815 98 S CB 2.211 65.479 63.200 0.113 0.000 1.130 98 S HN 1.536 nan 8.310 nan 0.000 0.471 99 F N 1.642 121.599 119.950 0.011 0.000 2.612 99 F HA 0.467 4.964 4.527 -0.049 0.000 0.332 99 F C -0.474 175.402 175.800 0.127 0.000 1.167 99 F CA -0.624 57.401 58.000 0.042 0.000 0.970 99 F CB 1.391 40.292 39.000 -0.164 0.000 1.234 99 F HN 0.612 nan 8.300 nan 0.000 0.453 100 N N 4.271 123.145 118.700 0.291 0.000 2.479 100 N HA 0.029 4.739 4.740 -0.050 0.000 0.257 100 N C -0.250 175.537 175.510 0.462 0.000 1.232 100 N CA 0.696 53.906 53.050 0.267 0.000 0.920 100 N CB 0.405 38.934 38.487 0.072 0.000 1.105 100 N HN 0.631 nan 8.380 nan 0.000 0.444 101 D N 0.525 121.134 120.400 0.349 0.000 2.686 101 D HA -0.260 4.350 4.640 -0.050 0.000 0.235 101 D C 0.682 177.344 176.300 0.604 0.000 1.160 101 D CA 0.546 54.791 54.000 0.408 0.000 0.645 101 D CB -0.899 40.087 40.800 0.310 0.000 1.039 101 D HN 0.597 nan 8.370 nan 0.000 0.423 102 Y N 0.693 121.179 120.300 0.308 0.000 2.184 102 Y HA -0.149 4.372 4.550 -0.050 0.000 0.290 102 Y C 2.048 177.945 175.900 -0.004 0.000 1.129 102 Y CA 2.146 60.303 58.100 0.096 0.000 1.144 102 Y CB 0.074 38.540 38.460 0.011 0.000 0.995 102 Y HN -0.018 nan 8.280 nan 0.000 0.513 103 E N 0.522 120.700 120.200 -0.036 0.000 2.048 103 E HA -0.234 4.086 4.350 -0.050 0.000 0.202 103 E C 2.122 178.650 176.600 -0.120 0.000 1.021 103 E CA 1.878 58.182 56.400 -0.160 0.000 0.825 103 E CB -0.385 29.277 29.700 -0.064 0.000 0.756 103 E HN 0.438 nan 8.360 nan 0.000 0.454 104 E N 0.121 120.345 120.200 0.040 0.000 2.108 104 E HA -0.242 4.078 4.350 -0.050 0.000 0.203 104 E C 2.147 178.802 176.600 0.093 0.000 1.022 104 E CA 1.000 57.483 56.400 0.139 0.000 0.823 104 E CB -0.429 29.452 29.700 0.301 0.000 0.744 104 E HN 0.151 nan 8.360 nan 0.000 0.456 105 L N 1.847 123.036 121.223 -0.057 0.000 1.989 105 L HA -0.218 4.092 4.340 -0.050 0.000 0.211 105 L C 2.094 178.707 176.870 -0.428 0.000 1.071 105 L CA 1.973 56.475 54.840 -0.564 0.000 0.749 105 L CB -0.413 41.072 42.059 -0.956 0.000 0.890 105 L HN -0.009 nan 8.230 nan 0.000 0.431 106 K N -1.510 118.610 120.400 -0.467 0.000 2.063 106 K HA -0.250 4.040 4.320 -0.050 0.000 0.208 106 K C 2.210 178.696 176.600 -0.191 0.000 1.048 106 K CA 1.511 57.568 56.287 -0.383 0.000 0.928 106 K CB -0.707 31.503 32.500 -0.482 0.000 0.713 106 K HN 0.564 nan 8.250 nan 0.000 0.442 107 H N 1.346 120.293 119.070 -0.204 0.000 2.352 107 H HA -0.140 4.386 4.556 -0.050 0.000 0.299 107 H C 2.204 177.486 175.328 -0.078 0.000 1.097 107 H CA 1.554 57.531 56.048 -0.118 0.000 1.311 107 H CB -0.007 29.700 29.762 -0.092 0.000 1.377 107 H HN 0.083 nan 8.280 nan 0.000 0.504 108 L N 0.605 121.819 121.223 -0.015 0.000 2.012 108 L HA -0.170 4.140 4.340 -0.050 0.000 0.210 108 L C 2.098 178.908 176.870 -0.101 0.000 1.073 108 L CA 1.244 56.062 54.840 -0.038 0.000 0.748 108 L CB -0.576 41.465 42.059 -0.031 0.000 0.891 108 L HN 0.185 nan 8.230 nan 0.000 0.431 109 L N -0.290 120.868 121.223 -0.107 0.000 2.610 109 L HA 0.019 4.329 4.340 -0.050 0.000 0.232 109 L C 2.596 179.518 176.870 0.087 0.000 1.149 109 L CA 1.448 56.282 54.840 -0.011 0.000 0.872 109 L CB -1.404 40.654 42.059 -0.003 0.000 0.992 109 L HN 0.545 nan 8.230 nan 0.000 0.447 110 S N -2.320 113.356 115.700 -0.041 0.000 2.469 110 S HA -0.036 4.405 4.470 -0.050 0.000 0.238 110 S C 0.935 175.594 174.600 0.097 0.000 0.998 110 S CA 0.590 58.795 58.200 0.009 0.000 0.957 110 S CB -0.221 62.905 63.200 -0.123 0.000 0.764 110 S HN 0.401 nan 8.310 nan 0.000 0.514 111 S N -0.323 115.331 115.700 -0.075 0.000 2.616 111 S HA 0.544 4.984 4.470 -0.050 0.000 0.276 111 S C -1.317 172.998 174.600 -0.476 0.000 1.159 111 S CA -0.701 57.350 58.200 -0.248 0.000 1.000 111 S CB 1.154 64.281 63.200 -0.122 0.000 1.117 111 S HN 0.213 nan 8.310 nan 0.000 0.464 112 V N 5.941 125.312 119.914 -0.905 0.000 2.680 112 V HA 0.546 4.636 4.120 -0.050 0.000 0.309 112 V C 1.144 176.943 176.094 -0.491 0.000 1.052 112 V CA -0.773 61.079 62.300 -0.747 0.000 0.908 112 V CB 1.973 33.107 31.823 -1.148 0.000 1.001 112 V HN 0.998 nan 8.190 nan 0.000 0.431 113 K N 2.355 122.609 120.400 -0.244 0.000 2.137 113 K HA 0.088 4.378 4.320 -0.050 0.000 0.202 113 K C 0.597 177.201 176.600 0.006 0.000 1.052 113 K CA 0.804 57.025 56.287 -0.110 0.000 0.961 113 K CB 0.207 32.673 32.500 -0.057 0.000 0.741 113 K HN 0.810 nan 8.250 nan 0.000 0.452 114 H N -1.367 117.649 119.070 -0.089 0.000 2.954 114 H HA 0.246 4.772 4.556 -0.050 0.000 0.361 114 H C -2.217 173.157 175.328 0.076 0.000 1.122 114 H CA -0.795 55.249 56.048 -0.006 0.000 1.217 114 H CB 1.377 31.141 29.762 0.003 0.000 1.776 114 H HN 0.061 nan 8.280 nan 0.000 0.533 115 F N 4.751 124.333 119.950 -0.613 0.000 2.653 115 F HA 0.291 4.789 4.527 -0.049 0.000 0.327 115 F C -1.666 173.977 175.800 -0.262 0.000 1.195 115 F CA -0.344 57.468 58.000 -0.314 0.000 0.993 115 F CB 1.355 40.286 39.000 -0.116 0.000 1.259 115 F HN 0.632 nan 8.300 nan 0.000 0.478 116 E N 6.629 126.476 120.200 -0.589 0.000 2.291 116 E HA 0.223 4.543 4.350 -0.050 0.000 0.276 116 E C -1.725 174.670 176.600 -0.342 0.000 0.896 116 E CA -0.876 55.323 56.400 -0.334 0.000 0.774 116 E CB 1.838 31.413 29.700 -0.207 0.000 1.227 116 E HN 0.690 nan 8.360 nan 0.000 0.413 117 K N 3.239 123.476 120.400 -0.272 0.000 2.350 117 K HA 0.295 4.585 4.320 -0.050 0.000 0.279 117 K C -0.590 175.862 176.600 -0.247 0.000 1.027 117 K CA -0.314 55.727 56.287 -0.409 0.000 0.969 117 K CB 0.815 33.058 32.500 -0.429 0.000 0.954 117 K HN 0.377 nan 8.250 nan 0.000 0.474 118 V N 0.862 120.637 119.914 -0.231 0.000 2.733 118 V HA 0.372 4.462 4.120 -0.050 0.000 0.306 118 V C -0.762 175.325 176.094 -0.012 0.000 1.084 118 V CA -1.238 61.023 62.300 -0.065 0.000 0.905 118 V CB 1.492 33.274 31.823 -0.069 0.000 1.010 118 V HN 0.786 nan 8.190 nan 0.000 0.424 119 K N 3.504 123.935 120.400 0.052 0.000 2.416 119 K HA 0.432 4.722 4.320 -0.050 0.000 0.283 119 K C 0.621 177.081 176.600 -0.234 0.000 1.037 119 K CA 0.317 56.480 56.287 -0.207 0.000 0.995 119 K CB 0.705 33.082 32.500 -0.204 0.000 0.938 119 K HN 0.925 nan 8.250 nan 0.000 0.475 120 I N 1.495 121.860 120.570 -0.342 0.000 4.624 120 I HA 0.159 4.299 4.170 -0.050 0.000 0.327 120 I C -0.259 175.743 176.117 -0.192 0.000 1.295 120 I CA -0.323 60.740 61.300 -0.394 0.000 1.267 120 I CB 0.503 37.904 38.000 -0.999 0.000 1.249 120 I HN 0.339 nan 8.210 nan 0.000 0.440 121 L N 3.672 124.779 121.223 -0.193 0.000 2.502 121 L HA 0.539 4.849 4.340 -0.050 0.000 0.249 121 L C -2.615 174.156 176.870 -0.165 0.000 1.446 121 L CA -1.485 53.269 54.840 -0.144 0.000 0.887 121 L CB 1.000 43.040 42.059 -0.031 0.000 1.126 121 L HN -0.128 nan 8.230 nan 0.000 0.509 122 P HA -0.072 nan 4.420 nan 0.000 0.263 122 P C 0.673 177.932 177.300 -0.069 0.000 1.175 122 P CA 0.279 63.286 63.100 -0.154 0.000 0.761 122 P CB 0.870 32.498 31.700 -0.121 0.000 0.794 123 K N 2.566 122.970 120.400 0.007 0.000 2.103 123 K HA -0.229 4.061 4.320 -0.050 0.000 0.207 123 K C 0.797 177.488 176.600 0.150 0.000 1.048 123 K CA 2.086 58.462 56.287 0.148 0.000 0.930 123 K CB -0.232 32.329 32.500 0.101 0.000 0.716 123 K HN 0.426 nan 8.250 nan 0.000 0.444 124 D N -0.044 120.387 120.400 0.053 0.000 2.123 124 D HA -0.154 4.456 4.640 -0.050 0.000 0.196 124 D C 1.725 178.040 176.300 0.026 0.000 0.992 124 D CA 1.208 55.231 54.000 0.039 0.000 0.833 124 D CB -0.119 40.685 40.800 0.007 0.000 0.954 124 D HN 0.196 nan 8.370 nan 0.000 0.455 125 R N -0.454 120.013 120.500 -0.056 0.000 2.241 125 R HA -0.034 4.276 4.340 -0.050 0.000 0.224 125 R C 0.360 176.587 176.300 -0.121 0.000 1.101 125 R CA 0.366 56.387 56.100 -0.132 0.000 0.995 125 R CB -0.231 29.927 30.300 -0.237 0.000 0.870 125 R HN 0.308 nan 8.270 nan 0.000 0.463 126 W N 2.715 124.008 121.300 -0.012 0.000 1.303 126 W HA 0.006 4.636 4.660 -0.050 0.000 0.478 126 W C 0.879 177.411 176.519 0.022 0.000 0.604 126 W CA -0.361 56.986 57.345 0.005 0.000 2.319 126 W CB -0.435 29.012 29.460 -0.023 0.000 1.443 126 W HN 0.027 nan 8.180 nan 0.000 0.249 127 T N -2.365 112.294 114.554 0.175 0.000 2.667 127 T HA 0.012 4.332 4.350 -0.050 0.000 0.305 127 T C 0.959 175.722 174.700 0.106 0.000 1.022 127 T CA 0.131 62.292 62.100 0.102 0.000 0.995 127 T CB 0.812 69.704 68.868 0.039 0.000 1.026 127 T HN 0.480 nan 8.240 nan 0.000 0.527 128 Q N -0.308 119.488 119.800 -0.007 0.000 2.439 128 Q HA -0.195 4.116 4.340 -0.050 0.000 0.247 128 Q C -0.543 175.210 176.000 -0.411 0.000 0.899 128 Q CA 1.313 57.023 55.803 -0.155 0.000 1.201 128 Q CB -1.391 27.263 28.738 -0.139 0.000 1.608 128 Q HN 0.797 nan 8.270 nan 0.000 0.563 129 H N -1.325 117.703 119.070 -0.070 0.000 3.038 129 H HA 0.209 4.735 4.556 -0.050 0.000 0.362 129 H C -0.552 174.701 175.328 -0.125 0.000 1.167 129 H CA -0.433 55.510 56.048 -0.175 0.000 1.197 129 H CB 1.720 31.336 29.762 -0.243 0.000 1.840 129 H HN -0.109 nan 8.280 nan 0.000 0.540 130 T N 1.741 116.274 114.554 -0.034 0.000 2.851 130 T HA 0.078 4.398 4.350 -0.050 0.000 0.298 130 T C 1.130 175.772 174.700 -0.097 0.000 0.977 130 T CA 0.346 62.402 62.100 -0.074 0.000 1.126 130 T CB 0.721 69.514 68.868 -0.125 0.000 0.916 130 T HN 0.560 nan 8.240 nan 0.000 0.529 131 T N 1.218 115.728 114.554 -0.073 0.000 3.040 131 T HA 0.092 4.412 4.350 -0.050 0.000 0.266 131 T C 1.844 176.503 174.700 -0.068 0.000 1.005 131 T CA 0.224 62.287 62.100 -0.063 0.000 0.906 131 T CB 0.103 68.986 68.868 0.026 0.000 1.082 131 T HN 0.772 nan 8.240 nan 0.000 0.531 132 T N -1.503 112.987 114.554 -0.106 0.000 3.054 132 T HA 0.347 4.668 4.350 -0.050 0.000 0.255 132 T C 1.196 175.807 174.700 -0.148 0.000 1.035 132 T CA -0.109 61.940 62.100 -0.085 0.000 0.941 132 T CB 0.151 68.978 68.868 -0.068 0.000 1.026 132 T HN 0.241 nan 8.240 nan 0.000 0.533 133 G N 0.340 108.967 108.800 -0.289 0.000 2.305 133 G HA2 0.477 4.407 3.960 -0.050 0.000 0.243 133 G HA3 0.477 4.407 3.960 -0.050 0.000 0.243 133 G C 0.298 175.018 174.900 -0.299 0.000 1.288 133 G CA -0.036 44.781 45.100 -0.472 0.000 0.901 133 G HN 0.616 nan 8.290 nan 0.000 0.516 134 G N -0.430 108.272 108.800 -0.163 0.000 3.251 134 G HA2 0.717 4.647 3.960 -0.050 0.000 0.248 134 G HA3 0.717 4.647 3.960 -0.050 0.000 0.248 134 G C -0.790 174.242 174.900 0.219 0.000 1.320 134 G CA 0.076 45.243 45.100 0.111 0.000 0.982 134 G HN 1.319 nan 8.290 nan 0.000 0.575 135 S N -1.862 114.023 115.700 0.308 0.000 2.543 135 S HA 0.320 4.760 4.470 -0.050 0.000 0.273 135 S C 0.594 175.308 174.600 0.189 0.000 1.152 135 S CA -0.519 57.869 58.200 0.312 0.000 0.910 135 S CB 1.683 65.243 63.200 0.600 0.000 1.105 135 S HN 0.557 nan 8.310 nan 0.000 0.465 136 R N 2.040 122.612 120.500 0.120 0.000 2.341 136 R HA -0.043 4.267 4.340 -0.050 0.000 0.213 136 R C 1.918 178.249 176.300 0.052 0.000 1.082 136 R CA 1.187 57.328 56.100 0.068 0.000 1.017 136 R CB -0.365 29.961 30.300 0.043 0.000 0.860 136 R HN 0.662 nan 8.270 nan 0.000 0.473 137 A N -0.368 122.492 122.820 0.067 0.000 2.119 137 A HA -0.055 4.236 4.320 -0.050 0.000 0.216 137 A C 1.228 178.818 177.584 0.009 0.000 1.152 137 A CA 0.530 52.574 52.037 0.012 0.000 0.708 137 A CB 0.197 19.154 19.000 -0.071 0.000 0.805 137 A HN 0.356 nan 8.150 nan 0.000 0.460 138 c N 0.589 119.211 118.600 0.036 0.000 2.660 138 c HA 0.638 5.178 4.570 -0.050 0.000 0.265 138 c C 1.064 175.154 174.090 0.000 0.000 1.573 138 c CA -0.906 55.397 56.329 -0.043 0.000 1.751 138 c CB -1.482 40.944 42.510 -0.140 0.000 3.033 138 c HN 0.622 nan 8.230 nan 0.000 0.511 139 A N 0.756 123.586 122.820 0.016 0.000 2.454 139 A HA 0.454 4.744 4.320 -0.050 0.000 0.260 139 A C -0.067 177.526 177.584 0.016 0.000 1.106 139 A CA 0.255 52.307 52.037 0.025 0.000 0.780 139 A CB 0.321 19.334 19.000 0.023 0.000 1.044 139 A HN 0.601 nan 8.150 nan 0.000 0.498 140 V N 3.615 123.543 119.914 0.023 0.000 2.313 140 V HA 0.501 4.592 4.120 -0.050 0.000 0.278 140 V C 0.135 176.240 176.094 0.020 0.000 1.017 140 V CA 0.614 62.926 62.300 0.020 0.000 0.823 140 V CB 0.078 31.916 31.823 0.025 0.000 1.010 140 V HN 1.483 nan 8.190 nan 0.000 0.443 141 S N 4.589 120.298 115.700 0.015 0.000 3.968 141 S HA -0.131 4.309 4.470 -0.050 0.000 0.373 141 S C 1.370 175.978 174.600 0.013 0.000 0.974 141 S CA 1.111 59.319 58.200 0.013 0.000 1.124 141 S CB -1.674 61.535 63.200 0.014 0.000 0.862 141 S HN 2.585 nan 8.310 nan 0.000 0.492 142 G N 0.314 109.122 108.800 0.013 0.000 2.343 142 G HA2 -0.399 3.531 3.960 -0.050 0.000 0.264 142 G HA3 -0.399 3.531 3.960 -0.050 0.000 0.264 142 G C -0.036 174.873 174.900 0.015 0.000 0.989 142 G CA 0.695 45.802 45.100 0.012 0.000 0.627 142 G HN 0.696 nan 8.290 nan 0.000 0.549 143 N N 1.699 120.410 118.700 0.018 0.000 2.498 143 N HA 0.505 5.215 4.740 -0.050 0.000 0.287 143 N C -2.707 172.822 175.510 0.032 0.000 1.097 143 N CA -1.674 51.388 53.050 0.020 0.000 0.973 143 N CB 1.136 39.634 38.487 0.018 0.000 1.153 143 N HN 0.048 nan 8.380 nan 0.000 0.472 144 P HA 0.085 nan 4.420 nan 0.000 0.267 144 P C -0.269 177.077 177.300 0.078 0.000 1.205 144 P CA 0.338 63.474 63.100 0.060 0.000 0.765 144 P CB 0.749 32.476 31.700 0.045 0.000 0.828 145 S N 2.491 118.259 115.700 0.113 0.000 2.911 145 S HA 0.836 5.276 4.470 -0.050 0.000 0.319 145 S C -1.784 172.972 174.600 0.261 0.000 1.154 145 S CA -0.424 57.862 58.200 0.143 0.000 0.857 145 S CB 0.554 63.808 63.200 0.089 0.000 1.279 145 S HN 0.255 nan 8.310 nan 0.000 0.593 146 F N 0.401 120.354 119.950 0.005 0.000 2.693 146 F HA 0.524 5.022 4.527 -0.050 0.000 0.309 146 F C -1.587 174.200 175.800 -0.022 0.000 1.129 146 F CA -1.349 56.631 58.000 -0.033 0.000 0.948 146 F CB 0.671 39.747 39.000 0.127 0.000 1.315 146 F HN 0.619 nan 8.300 nan 0.000 0.447 147 F N 5.428 125.020 119.950 -0.596 0.000 2.460 147 F HA -0.025 4.473 4.527 -0.050 0.000 0.413 147 F C 1.650 177.412 175.800 -0.064 0.000 0.967 147 F CA 0.155 57.923 58.000 -0.386 0.000 1.122 147 F CB 0.214 38.851 39.000 -0.605 0.000 0.927 147 F HN 0.360 nan 8.300 nan 0.000 0.527 148 R N 2.316 122.919 120.500 0.172 0.000 2.091 148 R HA -0.175 4.135 4.340 -0.050 0.000 0.238 148 R C 1.331 177.785 176.300 0.257 0.000 1.136 148 R CA 1.248 57.464 56.100 0.193 0.000 0.959 148 R CB -0.489 29.883 30.300 0.120 0.000 0.856 148 R HN 0.572 nan 8.270 nan 0.000 0.437 149 N N -0.090 118.742 118.700 0.220 0.000 2.515 149 N HA 0.004 4.714 4.740 -0.050 0.000 0.185 149 N C 0.405 176.097 175.510 0.302 0.000 1.109 149 N CA 0.728 53.956 53.050 0.297 0.000 0.903 149 N CB 0.172 38.770 38.487 0.184 0.000 0.969 149 N HN 0.119 nan 8.380 nan 0.000 0.450 150 M N -0.257 119.516 119.600 0.289 0.000 2.811 150 M HA 0.441 4.891 4.480 -0.050 0.000 0.303 150 M C -0.332 176.218 176.300 0.417 0.000 1.227 150 M CA -1.016 54.476 55.300 0.321 0.000 0.874 150 M CB 1.653 34.455 32.600 0.337 0.000 1.681 150 M HN -0.441 nan 8.290 nan 0.000 0.500 151 V N 0.656 120.770 119.914 0.333 0.000 2.623 151 V HA 0.277 4.368 4.120 -0.050 0.000 0.304 151 V C -1.526 174.608 176.094 0.067 0.000 1.054 151 V CA -0.722 61.694 62.300 0.194 0.000 0.882 151 V CB 2.522 34.382 31.823 0.061 0.000 1.002 151 V HN 0.864 nan 8.190 nan 0.000 0.424 152 W N 6.740 127.845 121.300 -0.325 0.000 2.226 152 W HA 0.466 5.096 4.660 -0.049 0.000 0.379 152 W C -0.780 175.534 176.519 -0.342 0.000 0.923 152 W CA -1.597 55.468 57.345 -0.466 0.000 1.524 152 W CB 0.491 29.427 29.460 -0.874 0.000 1.552 152 W HN 0.357 nan 8.180 nan 0.000 0.337 153 L N 5.065 126.283 121.223 -0.008 0.000 2.562 153 L HA 0.075 4.385 4.340 -0.050 0.000 0.271 153 L C 1.155 178.164 176.870 0.231 0.000 1.167 153 L CA 0.785 55.542 54.840 -0.138 0.000 0.917 153 L CB -0.243 41.514 42.059 -0.504 0.000 1.187 153 L HN 0.380 nan 8.230 nan 0.000 0.482 154 T N -0.344 114.261 114.554 0.085 0.000 2.887 154 T HA 0.554 4.874 4.350 -0.050 0.000 0.292 154 T C -0.392 174.400 174.700 0.153 0.000 1.087 154 T CA -1.158 61.023 62.100 0.134 0.000 1.009 154 T CB 1.316 69.978 68.868 -0.342 0.000 1.203 154 T HN 0.574 nan 8.240 nan 0.000 0.518 155 E N 0.989 121.320 120.200 0.218 0.000 2.529 155 E HA 0.093 4.413 4.350 -0.050 0.000 0.259 155 E C -0.369 176.215 176.600 -0.027 0.000 0.966 155 E CA -0.374 56.122 56.400 0.160 0.000 0.937 155 E CB 0.455 30.230 29.700 0.125 0.000 0.923 155 E HN 0.681 nan 8.360 nan 0.000 0.468 156 K N 2.789 123.136 120.400 -0.088 0.000 2.270 156 K HA 0.423 4.714 4.320 -0.050 0.000 0.255 156 K C 0.514 177.062 176.600 -0.087 0.000 0.936 156 K CA 0.108 56.333 56.287 -0.103 0.000 0.809 156 K CB 1.383 33.804 32.500 -0.132 0.000 1.131 156 K HN 0.796 nan 8.250 nan 0.000 0.427 157 G N 1.967 110.728 108.800 -0.066 0.000 2.557 157 G HA2 -0.279 3.651 3.960 -0.050 0.000 0.292 157 G HA3 -0.279 3.651 3.960 -0.050 0.000 0.292 157 G C -0.027 174.850 174.900 -0.038 0.000 1.162 157 G CA 0.295 45.366 45.100 -0.049 0.000 0.964 157 G HN 0.573 nan 8.290 nan 0.000 0.541 158 S N 1.405 117.089 115.700 -0.026 0.000 2.665 158 S HA 0.467 4.908 4.470 -0.050 0.000 0.235 158 S C -0.507 174.100 174.600 0.011 0.000 1.084 158 S CA 0.161 58.356 58.200 -0.008 0.000 1.151 158 S CB 0.076 63.271 63.200 -0.008 0.000 1.151 158 S HN 0.873 nan 8.310 nan 0.000 0.461 159 N N 0.827 119.531 118.700 0.008 0.000 2.425 159 N HA 0.221 4.931 4.740 -0.050 0.000 0.289 159 N C -1.984 173.538 175.510 0.020 0.000 1.074 159 N CA -0.294 52.767 53.050 0.018 0.000 0.905 159 N CB 1.283 39.755 38.487 -0.025 0.000 1.586 159 N HN 0.275 nan 8.380 nan 0.000 0.490 160 Y N 4.408 124.694 120.300 -0.024 0.000 2.842 160 Y HA 0.478 4.999 4.550 -0.050 0.000 0.334 160 Y C -2.201 173.717 175.900 0.030 0.000 1.019 160 Y CA -1.757 56.348 58.100 0.009 0.000 1.258 160 Y CB 1.004 39.544 38.460 0.132 0.000 1.106 160 Y HN 0.409 nan 8.280 nan 0.000 0.545 161 P HA -0.010 nan 4.420 nan 0.000 0.270 161 P C -0.569 176.881 177.300 0.250 0.000 1.223 161 P CA -0.154 62.976 63.100 0.050 0.000 0.785 161 P CB 0.834 32.485 31.700 -0.082 0.000 0.923 162 V N 1.284 121.335 119.914 0.229 0.000 2.486 162 V HA 0.028 4.118 4.120 -0.050 0.000 0.290 162 V C 1.005 177.268 176.094 0.282 0.000 0.991 162 V CA 0.330 62.775 62.300 0.241 0.000 1.142 162 V CB -1.231 30.699 31.823 0.178 0.000 0.926 162 V HN 0.656 nan 8.190 nan 0.000 0.472 163 A N 6.854 129.839 122.820 0.275 0.000 2.396 163 A HA 0.457 4.747 4.320 -0.050 0.000 0.279 163 A C 0.301 178.048 177.584 0.271 0.000 1.165 163 A CA -0.276 51.881 52.037 0.201 0.000 0.824 163 A CB -0.004 18.851 19.000 -0.242 0.000 1.100 163 A HN 0.847 nan 8.150 nan 0.000 0.516 164 K N 1.385 121.981 120.400 0.326 0.000 2.316 164 K HA 0.694 4.984 4.320 -0.050 0.000 0.251 164 K C -0.211 176.501 176.600 0.187 0.000 0.934 164 K CA -0.413 56.021 56.287 0.245 0.000 0.802 164 K CB 2.535 35.124 32.500 0.147 0.000 1.171 164 K HN 0.849 nan 8.250 nan 0.000 0.426 165 G N 0.624 109.546 108.800 0.203 0.000 2.715 165 G HA2 0.373 4.303 3.960 -0.050 0.000 0.297 165 G HA3 0.373 4.303 3.960 -0.050 0.000 0.297 165 G C -1.211 173.811 174.900 0.203 0.000 1.386 165 G CA -0.484 44.658 45.100 0.070 0.000 1.157 165 G HN 0.508 nan 8.290 nan 0.000 0.585 166 S N 0.764 116.521 115.700 0.096 0.000 2.709 166 S HA 0.890 5.330 4.470 -0.050 0.000 0.302 166 S C -1.346 173.353 174.600 0.165 0.000 1.127 166 S CA -0.988 57.270 58.200 0.097 0.000 0.905 166 S CB 2.346 65.553 63.200 0.013 0.000 1.151 166 S HN 1.715 nan 8.310 nan 0.000 0.510 167 Y N 1.545 121.845 120.300 -0.001 0.000 2.323 167 Y HA 0.471 4.991 4.550 -0.050 0.000 0.322 167 Y C -1.242 174.659 175.900 0.001 0.000 1.133 167 Y CA -0.677 57.428 58.100 0.009 0.000 1.093 167 Y CB 1.170 39.659 38.460 0.048 0.000 1.203 167 Y HN 0.863 nan 8.280 nan 0.000 0.427 168 N N 4.573 122.868 118.700 -0.676 0.000 2.422 168 N HA 0.090 4.801 4.740 -0.050 0.000 0.264 168 N C -0.931 173.992 175.510 -0.978 0.000 1.063 168 N CA -0.029 52.682 53.050 -0.566 0.000 0.959 168 N CB 0.595 38.929 38.487 -0.254 0.000 1.087 168 N HN 0.773 nan 8.380 nan 0.000 0.483 169 N N 2.271 120.619 118.700 -0.586 0.000 2.402 169 N HA 0.057 4.768 4.740 -0.050 0.000 0.259 169 N C 0.298 175.645 175.510 -0.272 0.000 1.167 169 N CA 0.004 52.855 53.050 -0.330 0.000 0.949 169 N CB 0.256 38.734 38.487 -0.015 0.000 1.212 169 N HN 0.560 nan 8.380 nan 0.000 0.493 170 T N -1.399 113.039 114.554 -0.193 0.000 3.010 170 T HA 0.002 4.322 4.350 -0.050 0.000 0.257 170 T C 1.408 175.999 174.700 -0.182 0.000 1.020 170 T CA 0.209 62.229 62.100 -0.134 0.000 0.938 170 T CB -0.415 68.515 68.868 0.103 0.000 1.049 170 T HN 0.385 nan 8.240 nan 0.000 0.522 171 S N 1.532 117.169 115.700 -0.106 0.000 2.641 171 S HA 0.255 4.695 4.470 -0.050 0.000 0.239 171 S C 2.062 176.584 174.600 -0.129 0.000 0.972 171 S CA 0.410 58.578 58.200 -0.054 0.000 0.954 171 S CB -1.347 61.859 63.200 0.012 0.000 0.767 171 S HN 1.226 nan 8.310 nan 0.000 0.539 172 G N 0.023 108.618 108.800 -0.343 0.000 2.168 172 G HA2 -0.257 3.673 3.960 -0.050 0.000 0.257 172 G HA3 -0.257 3.673 3.960 -0.050 0.000 0.257 172 G C -0.223 174.555 174.900 -0.203 0.000 0.997 172 G CA 0.563 45.464 45.100 -0.333 0.000 0.708 172 G HN 0.660 nan 8.290 nan 0.000 0.520 173 E N -0.767 119.330 120.200 -0.172 0.000 2.383 173 E HA 0.361 4.681 4.350 -0.050 0.000 0.275 173 E C -0.097 176.458 176.600 -0.075 0.000 0.918 173 E CA -0.951 55.400 56.400 -0.082 0.000 0.764 173 E CB 1.172 30.876 29.700 0.008 0.000 1.252 173 E HN 0.290 nan 8.360 nan 0.000 0.449 174 Q N 1.325 121.108 119.800 -0.029 0.000 2.310 174 Q HA -0.006 4.305 4.340 -0.050 0.000 0.315 174 Q C -0.582 175.451 176.000 0.055 0.000 1.081 174 Q CA 1.002 56.816 55.803 0.018 0.000 0.981 174 Q CB 0.533 29.304 28.738 0.056 0.000 1.184 174 Q HN 0.348 nan 8.270 nan 0.000 0.389 175 M N 3.901 123.556 119.600 0.092 0.000 2.190 175 M HA 0.277 4.728 4.480 -0.050 0.000 0.312 175 M C -1.461 174.964 176.300 0.208 0.000 0.990 175 M CA -1.037 54.339 55.300 0.127 0.000 0.927 175 M CB 1.025 33.698 32.600 0.121 0.000 1.571 175 M HN 0.545 nan 8.290 nan 0.000 0.427 176 L N 6.977 128.347 121.223 0.244 0.000 2.360 176 L HA 0.524 4.834 4.340 -0.050 0.000 0.276 176 L C -1.453 175.655 176.870 0.397 0.000 1.121 176 L CA 0.527 55.569 54.840 0.337 0.000 0.845 176 L CB 0.344 42.571 42.059 0.280 0.000 1.143 176 L HN 0.643 nan 8.230 nan 0.000 0.452 177 I N 6.549 127.394 120.570 0.458 0.000 2.499 177 I HA 0.386 4.526 4.170 -0.050 0.000 0.288 177 I C -0.669 175.807 176.117 0.598 0.000 1.048 177 I CA -0.487 61.102 61.300 0.482 0.000 1.062 177 I CB 1.874 40.144 38.000 0.450 0.000 1.238 177 I HN 0.525 nan 8.210 nan 0.000 0.426 178 I N 5.184 126.062 120.570 0.513 0.000 2.493 178 I HA 0.457 4.597 4.170 -0.050 0.000 0.298 178 I C -0.844 175.551 176.117 0.463 0.000 0.998 178 I CA -0.493 61.044 61.300 0.394 0.000 1.137 178 I CB 1.724 39.878 38.000 0.256 0.000 1.310 178 I HN 0.667 nan 8.210 nan 0.000 0.445 179 W N 4.407 125.832 121.300 0.207 0.000 3.060 179 W HA 0.905 5.535 4.660 -0.050 0.000 0.346 179 W C -0.897 175.620 176.519 -0.003 0.000 1.194 179 W CA -0.990 56.423 57.345 0.112 0.000 1.105 179 W CB 0.883 30.439 29.460 0.161 0.000 1.487 179 W HN 0.567 nan 8.180 nan 0.000 0.592 180 G N -0.016 108.799 108.800 0.024 0.000 2.690 180 G HA2 0.628 4.558 3.960 -0.050 0.000 0.293 180 G HA3 0.628 4.558 3.960 -0.050 0.000 0.293 180 G C -2.508 172.205 174.900 -0.313 0.000 1.399 180 G CA -1.024 43.781 45.100 -0.492 0.000 0.890 180 G HN 0.723 nan 8.290 nan 0.000 0.485 181 V N 1.517 121.153 119.914 -0.462 0.000 2.577 181 V HA 0.371 4.461 4.120 -0.050 0.000 0.303 181 V C -0.526 175.200 176.094 -0.612 0.000 1.042 181 V CA -0.872 61.185 62.300 -0.404 0.000 0.872 181 V CB 1.561 33.210 31.823 -0.290 0.000 0.998 181 V HN 0.887 nan 8.190 nan 0.000 0.423 182 H N 5.327 124.051 119.070 -0.576 0.000 2.562 182 H HA 0.377 4.903 4.556 -0.050 0.000 0.314 182 H C -1.071 174.034 175.328 -0.371 0.000 1.079 182 H CA -0.575 55.192 56.048 -0.469 0.000 1.349 182 H CB 0.838 30.431 29.762 -0.281 0.000 1.432 182 H HN 0.663 nan 8.280 nan 0.000 0.479 183 H N 6.641 125.425 119.070 -0.477 0.000 2.691 183 H HA 0.233 4.759 4.556 -0.050 0.000 0.281 183 H C -2.338 172.733 175.328 -0.428 0.000 1.121 183 H CA -2.273 53.563 56.048 -0.353 0.000 1.254 183 H CB 0.980 30.652 29.762 -0.150 0.000 1.390 183 H HN 0.557 nan 8.280 nan 0.000 0.491 184 P HA -0.031 nan 4.420 nan 0.000 0.270 184 P C 1.109 178.432 177.300 0.038 0.000 1.223 184 P CA -0.096 62.960 63.100 -0.074 0.000 0.785 184 P CB 1.182 32.937 31.700 0.091 0.000 0.923 185 N N 0.678 119.433 118.700 0.092 0.000 2.416 185 N HA -0.073 4.637 4.740 -0.050 0.000 0.177 185 N C -0.584 174.961 175.510 0.058 0.000 1.036 185 N CA 0.700 53.794 53.050 0.074 0.000 0.901 185 N CB -0.097 38.442 38.487 0.085 0.000 0.976 185 N HN 0.551 nan 8.380 nan 0.000 0.444 186 D N -3.138 117.303 120.400 0.068 0.000 2.648 186 D HA 0.071 4.681 4.640 -0.050 0.000 0.244 186 D C 0.006 176.344 176.300 0.063 0.000 1.244 186 D CA -0.711 53.322 54.000 0.055 0.000 0.772 186 D CB 0.525 41.354 40.800 0.048 0.000 1.379 186 D HN -0.076 nan 8.370 nan 0.000 0.428 187 E N 0.042 120.272 120.200 0.050 0.000 2.267 187 E HA -0.203 4.117 4.350 -0.050 0.000 0.197 187 E C 0.906 177.541 176.600 0.057 0.000 0.998 187 E CA 1.527 57.959 56.400 0.053 0.000 0.830 187 E CB 0.096 29.819 29.700 0.039 0.000 0.751 187 E HN 0.536 nan 8.360 nan 0.000 0.491 188 T N 0.510 115.093 114.554 0.049 0.000 2.668 188 T HA -0.194 4.127 4.350 -0.050 0.000 0.262 188 T C 1.635 176.363 174.700 0.047 0.000 1.045 188 T CA 1.387 63.511 62.100 0.040 0.000 1.152 188 T CB -0.281 68.605 68.868 0.030 0.000 0.864 188 T HN 0.349 nan 8.240 nan 0.000 0.419 189 E N 0.622 120.860 120.200 0.064 0.000 2.136 189 E HA -0.348 3.972 4.350 -0.050 0.000 0.202 189 E C 2.236 178.897 176.600 0.102 0.000 1.019 189 E CA 1.834 58.284 56.400 0.082 0.000 0.819 189 E CB -0.136 29.644 29.700 0.134 0.000 0.739 189 E HN 0.416 nan 8.360 nan 0.000 0.458 190 Q N 0.689 120.580 119.800 0.151 0.000 2.096 190 Q HA -0.168 4.142 4.340 -0.050 0.000 0.204 190 Q C 2.122 178.234 176.000 0.187 0.000 0.982 190 Q CA 1.941 57.891 55.803 0.246 0.000 0.850 190 Q CB -0.092 28.757 28.738 0.185 0.000 0.901 190 Q HN 0.219 nan 8.270 nan 0.000 0.422 191 R N -0.632 119.924 120.500 0.093 0.000 2.073 191 R HA -0.043 4.267 4.340 -0.050 0.000 0.229 191 R C 2.210 178.510 176.300 0.000 0.000 1.120 191 R CA 1.687 57.821 56.100 0.057 0.000 0.967 191 R CB -0.384 29.940 30.300 0.040 0.000 0.862 191 R HN 0.541 nan 8.270 nan 0.000 0.436 192 T N -1.435 113.101 114.554 -0.030 0.000 3.163 192 T HA 0.079 4.400 4.350 -0.050 0.000 0.260 192 T C 1.606 176.199 174.700 -0.178 0.000 1.156 192 T CA 0.548 62.602 62.100 -0.077 0.000 1.072 192 T CB 0.037 68.869 68.868 -0.059 0.000 0.937 192 T HN 0.111 nan 8.240 nan 0.000 0.528 193 L N -1.899 119.155 121.223 -0.281 0.000 2.609 193 L HA 0.358 4.668 4.340 -0.050 0.000 0.230 193 L C 1.020 177.448 176.870 -0.736 0.000 1.064 193 L CA 0.365 54.802 54.840 -0.672 0.000 0.873 193 L CB 0.359 41.791 42.059 -1.046 0.000 1.139 193 L HN 0.279 nan 8.230 nan 0.000 0.490 194 Y N -2.517 117.790 120.300 0.011 0.000 2.729 194 Y HA 0.177 4.697 4.550 -0.050 0.000 0.266 194 Y C 1.386 177.275 175.900 -0.018 0.000 1.064 194 Y CA -0.377 57.699 58.100 -0.040 0.000 1.251 194 Y CB 0.643 38.947 38.460 -0.261 0.000 1.379 194 Y HN -0.115 nan 8.280 nan 0.000 0.569 195 Q N 0.032 119.901 119.800 0.115 0.000 2.306 195 Q HA -0.277 4.033 4.340 -0.050 0.000 0.179 195 Q C -0.486 175.556 176.000 0.071 0.000 2.892 195 Q CA 2.128 57.982 55.803 0.085 0.000 0.250 195 Q CB -1.570 27.228 28.738 0.100 0.000 0.245 195 Q HN 0.667 nan 8.270 nan 0.000 0.415 196 N N -0.386 118.348 118.700 0.057 0.000 2.467 196 N HA 0.292 5.002 4.740 -0.050 0.000 0.262 196 N C 1.059 176.579 175.510 0.018 0.000 1.234 196 N CA 0.346 53.410 53.050 0.023 0.000 0.952 196 N CB 0.795 39.268 38.487 -0.023 0.000 1.158 196 N HN 0.024 nan 8.380 nan 0.000 0.463 197 V N -0.616 119.309 119.914 0.018 0.000 3.219 197 V HA 0.226 4.316 4.120 -0.050 0.000 0.240 197 V C 1.299 177.401 176.094 0.014 0.000 1.222 197 V CA 0.351 62.664 62.300 0.021 0.000 1.181 197 V CB 0.289 32.130 31.823 0.031 0.000 0.941 197 V HN 0.838 nan 8.190 nan 0.000 0.471 198 G N 2.820 111.636 108.800 0.026 0.000 3.717 198 G HA2 0.352 4.282 3.960 -0.050 0.000 0.258 198 G HA3 0.352 4.282 3.960 -0.050 0.000 0.258 198 G C 0.467 175.411 174.900 0.073 0.000 1.088 198 G CA 0.530 45.658 45.100 0.046 0.000 1.737 198 G HN 0.477 nan 8.290 nan 0.000 0.648 199 T N -1.233 113.327 114.554 0.009 0.000 2.881 199 T HA 0.714 5.034 4.350 -0.050 0.000 0.278 199 T C -0.355 174.377 174.700 0.053 0.000 0.982 199 T CA -0.708 61.357 62.100 -0.058 0.000 0.989 199 T CB 1.485 70.188 68.868 -0.274 0.000 1.058 199 T HN 0.715 nan 8.240 nan 0.000 0.529 200 Y N -2.281 117.968 120.300 -0.086 0.000 2.592 200 Y HA 0.686 5.206 4.550 -0.050 0.000 0.334 200 Y C -1.943 173.927 175.900 -0.049 0.000 1.136 200 Y CA -1.657 56.413 58.100 -0.051 0.000 1.042 200 Y CB 0.837 39.285 38.460 -0.020 0.000 1.325 200 Y HN 0.522 nan 8.280 nan 0.000 0.457 201 V N 2.486 122.455 119.914 0.092 0.000 2.407 201 V HA 0.585 4.675 4.120 -0.050 0.000 0.291 201 V C -0.722 175.466 176.094 0.156 0.000 1.018 201 V CA -0.463 61.858 62.300 0.035 0.000 0.842 201 V CB 1.479 33.309 31.823 0.011 0.000 0.996 201 V HN 0.830 nan 8.190 nan 0.000 0.426 202 S N 4.180 119.971 115.700 0.152 0.000 2.552 202 S HA 0.787 5.228 4.470 -0.050 0.000 0.314 202 S C -0.918 173.655 174.600 -0.045 0.000 1.099 202 S CA -0.405 57.863 58.200 0.114 0.000 1.070 202 S CB 1.406 64.732 63.200 0.210 0.000 0.998 202 S HN 0.466 nan 8.310 nan 0.000 0.474 203 V N 3.951 123.755 119.914 -0.184 0.000 2.540 203 V HA 0.868 4.958 4.120 -0.050 0.000 0.302 203 V C 0.531 176.414 176.094 -0.351 0.000 1.035 203 V CA -0.394 61.619 62.300 -0.477 0.000 0.873 203 V CB 1.682 32.882 31.823 -1.038 0.000 0.992 203 V HN 0.963 nan 8.190 nan 0.000 0.428 204 G N 2.152 110.729 108.800 -0.371 0.000 2.667 204 G HA2 0.802 4.732 3.960 -0.050 0.000 0.298 204 G HA3 0.802 4.732 3.960 -0.050 0.000 0.298 204 G C -0.629 174.148 174.900 -0.205 0.000 1.377 204 G CA 0.075 45.044 45.100 -0.219 0.000 0.964 204 G HN 0.873 nan 8.290 nan 0.000 0.493 205 T N -2.666 111.817 114.554 -0.120 0.000 2.618 205 T HA 0.498 4.818 4.350 -0.050 0.000 0.286 205 T C 1.273 175.949 174.700 -0.041 0.000 1.027 205 T CA 0.228 62.282 62.100 -0.078 0.000 1.063 205 T CB 1.063 69.903 68.868 -0.048 0.000 1.440 205 T HN 0.338 nan 8.240 nan 0.000 0.505 206 S N -0.297 115.392 115.700 -0.018 0.000 2.507 206 S HA 0.057 4.497 4.470 -0.050 0.000 0.235 206 S C 1.359 175.958 174.600 -0.001 0.000 0.988 206 S CA 1.278 59.476 58.200 -0.005 0.000 0.944 206 S CB -0.483 62.724 63.200 0.012 0.000 0.762 206 S HN 0.808 nan 8.310 nan 0.000 0.526 207 T N 0.043 114.596 114.554 -0.003 0.000 3.048 207 T HA 0.321 4.641 4.350 -0.050 0.000 0.254 207 T C -0.155 174.545 174.700 -0.001 0.000 0.942 207 T CA -0.317 61.786 62.100 0.004 0.000 0.931 207 T CB 0.127 69.005 68.868 0.015 0.000 1.220 207 T HN 0.137 nan 8.240 nan 0.000 0.503 208 L N 3.042 124.260 121.223 -0.009 0.000 2.357 208 L HA 0.745 5.055 4.340 -0.050 0.000 0.273 208 L C -0.733 176.120 176.870 -0.028 0.000 1.080 208 L CA -0.292 54.543 54.840 -0.008 0.000 0.803 208 L CB 1.218 43.276 42.059 -0.002 0.000 1.174 208 L HN 0.128 nan 8.230 nan 0.000 0.443 209 N N 2.980 121.673 118.700 -0.012 0.000 2.747 209 N HA 0.323 5.033 4.740 -0.050 0.000 0.262 209 N C -1.768 173.747 175.510 0.008 0.000 1.261 209 N CA -0.499 52.539 53.050 -0.020 0.000 0.809 209 N CB 0.664 39.141 38.487 -0.017 0.000 1.450 209 N HN 0.654 nan 8.380 nan 0.000 0.560 210 K N 2.394 122.802 120.400 0.014 0.000 2.443 210 K HA 0.506 4.796 4.320 -0.050 0.000 0.252 210 K C -1.296 175.345 176.600 0.069 0.000 0.933 210 K CA -0.765 55.565 56.287 0.072 0.000 0.792 210 K CB 1.510 34.116 32.500 0.176 0.000 1.185 210 K HN 0.507 nan 8.250 nan 0.000 0.425 211 R N 2.310 122.855 120.500 0.075 0.000 2.534 211 R HA 0.443 4.753 4.340 -0.050 0.000 0.301 211 R C -1.435 174.930 176.300 0.109 0.000 0.961 211 R CA -0.447 55.706 56.100 0.089 0.000 0.871 211 R CB 1.818 32.141 30.300 0.039 0.000 1.170 211 R HN 0.645 nan 8.270 nan 0.000 0.446 212 S N 1.660 117.444 115.700 0.140 0.000 2.538 212 S HA 0.402 4.842 4.470 -0.050 0.000 0.288 212 S C -0.878 173.796 174.600 0.123 0.000 1.108 212 S CA -0.799 57.477 58.200 0.127 0.000 0.971 212 S CB 2.044 65.329 63.200 0.141 0.000 1.041 212 S HN 0.683 nan 8.310 nan 0.000 0.483 213 T N 0.670 115.287 114.554 0.105 0.000 2.859 213 T HA 0.686 5.006 4.350 -0.050 0.000 0.281 213 T C -3.007 171.756 174.700 0.104 0.000 1.005 213 T CA -2.323 59.831 62.100 0.091 0.000 1.025 213 T CB 0.865 69.777 68.868 0.074 0.000 0.977 213 T HN 0.209 nan 8.240 nan 0.000 0.458 214 P HA 0.374 nan 4.420 nan 0.000 0.274 214 P C -0.940 176.456 177.300 0.159 0.000 1.231 214 P CA -0.469 62.739 63.100 0.179 0.000 0.790 214 P CB 0.409 32.116 31.700 0.013 0.000 0.951 215 D N 1.952 122.467 120.400 0.191 0.000 2.427 215 D HA 0.311 4.921 4.640 -0.050 0.000 0.226 215 D C -0.060 176.226 176.300 -0.023 0.000 1.076 215 D CA -0.029 53.927 54.000 -0.075 0.000 0.849 215 D CB 0.651 41.243 40.800 -0.346 0.000 1.052 215 D HN 0.216 nan 8.370 nan 0.000 0.515 216 I N 2.078 122.648 120.570 0.000 0.000 2.297 216 I HA 0.532 4.672 4.170 -0.050 0.000 0.291 216 I C 0.221 176.339 176.117 0.000 0.000 1.033 216 I CA -0.154 61.154 61.300 0.013 0.000 1.253 216 I CB 0.907 38.924 38.000 0.028 0.000 1.396 216 I HN 0.322 nan 8.210 nan 0.000 0.476 217 A N 3.972 126.792 122.820 0.001 0.000 2.608 217 A HA 0.663 4.953 4.320 -0.050 0.000 0.292 217 A C -0.534 177.055 177.584 0.009 0.000 1.066 217 A CA -0.608 51.427 52.037 -0.002 0.000 0.676 217 A CB 1.225 20.212 19.000 -0.021 0.000 1.277 217 A HN 0.433 nan 8.150 nan 0.000 0.413 218 T N 1.575 116.136 114.554 0.010 0.000 2.907 218 T HA 0.586 4.906 4.350 -0.050 0.000 0.298 218 T C 0.073 174.781 174.700 0.013 0.000 1.017 218 T CA 0.109 62.219 62.100 0.016 0.000 1.118 218 T CB 0.206 69.084 68.868 0.015 0.000 0.948 218 T HN 0.586 nan 8.240 nan 0.000 0.531 219 R N 1.792 122.303 120.500 0.018 0.000 2.774 219 R HA 0.427 4.737 4.340 -0.050 0.000 0.272 219 R C -2.880 173.430 176.300 0.017 0.000 1.000 219 R CA -2.074 54.035 56.100 0.016 0.000 0.906 219 R CB 0.867 31.179 30.300 0.020 0.000 1.227 219 R HN 0.390 nan 8.270 nan 0.000 0.468 220 P HA -0.056 nan 4.420 nan 0.000 0.264 220 P C -0.906 176.401 177.300 0.013 0.000 1.179 220 P CA 0.271 63.379 63.100 0.013 0.000 0.763 220 P CB 0.465 32.172 31.700 0.012 0.000 0.806 221 K N 1.430 121.835 120.400 0.009 0.000 2.276 221 K HA 0.353 4.643 4.320 -0.050 0.000 0.283 221 K C -0.651 175.948 176.600 -0.002 0.000 1.044 221 K CA -0.515 55.774 56.287 0.004 0.000 0.944 221 K CB 0.753 33.256 32.500 0.004 0.000 1.012 221 K HN 0.166 nan 8.250 nan 0.000 0.472 222 V N 4.335 124.242 119.914 -0.012 0.000 2.444 222 V HA 0.096 4.186 4.120 -0.050 0.000 0.294 222 V C -0.162 175.906 176.094 -0.043 0.000 1.022 222 V CA -1.025 61.264 62.300 -0.017 0.000 0.850 222 V CB 1.324 33.143 31.823 -0.006 0.000 0.992 222 V HN 0.880 nan 8.190 nan 0.000 0.426 223 N N 3.916 122.596 118.700 -0.032 0.000 2.714 223 N HA -0.215 4.495 4.740 -0.050 0.000 0.252 223 N C 1.207 176.689 175.510 -0.047 0.000 1.014 223 N CA 1.274 54.299 53.050 -0.040 0.000 0.735 223 N CB -0.965 37.488 38.487 -0.058 0.000 0.924 223 N HN 1.550 nan 8.380 nan 0.000 0.540 224 G N -1.213 107.571 108.800 -0.027 0.000 2.187 224 G HA2 -0.318 3.612 3.960 -0.050 0.000 0.261 224 G HA3 -0.318 3.612 3.960 -0.050 0.000 0.261 224 G C -0.009 174.878 174.900 -0.022 0.000 1.000 224 G CA 0.705 45.795 45.100 -0.017 0.000 0.718 224 G HN 0.492 nan 8.290 nan 0.000 0.519 225 L N -0.435 120.759 121.223 -0.047 0.000 2.341 225 L HA 0.611 4.921 4.340 -0.050 0.000 0.278 225 L C 1.468 178.329 176.870 -0.016 0.000 1.005 225 L CA -0.075 54.731 54.840 -0.056 0.000 0.818 225 L CB 1.788 43.723 42.059 -0.206 0.000 1.259 225 L HN 0.103 nan 8.230 nan 0.000 0.418 226 G N 0.967 109.785 108.800 0.030 0.000 2.719 226 G HA2 -0.032 3.898 3.960 -0.050 0.000 0.211 226 G HA3 -0.032 3.898 3.960 -0.050 0.000 0.211 226 G C 0.670 175.616 174.900 0.076 0.000 1.140 226 G CA 0.210 45.337 45.100 0.045 0.000 0.790 226 G HN 0.602 nan 8.290 nan 0.000 0.529 227 S N 0.348 116.125 115.700 0.127 0.000 2.606 227 S HA 0.631 5.071 4.470 -0.050 0.000 0.257 227 S C -0.026 174.717 174.600 0.238 0.000 1.327 227 S CA -0.237 58.084 58.200 0.201 0.000 0.984 227 S CB 1.254 64.698 63.200 0.407 0.000 0.941 227 S HN 0.231 nan 8.310 nan 0.000 0.576 228 R N -0.287 120.387 120.500 0.289 0.000 2.707 228 R HA 0.452 4.762 4.340 -0.050 0.000 0.272 228 R C -1.249 175.219 176.300 0.280 0.000 1.011 228 R CA -0.574 55.719 56.100 0.321 0.000 0.893 228 R CB 1.815 32.254 30.300 0.231 0.000 1.233 228 R HN 0.666 nan 8.270 nan 0.000 0.464 229 M N 1.520 121.267 119.600 0.246 0.000 2.190 229 M HA 0.300 4.750 4.480 -0.050 0.000 0.312 229 M C -0.394 175.763 176.300 -0.239 0.000 0.990 229 M CA -0.412 54.806 55.300 -0.135 0.000 0.927 229 M CB 2.285 34.749 32.600 -0.228 0.000 1.571 229 M HN 0.444 nan 8.290 nan 0.000 0.427 230 E N 4.069 124.011 120.200 -0.430 0.000 2.063 230 E HA 0.396 4.716 4.350 -0.050 0.000 0.265 230 E C -1.625 174.662 176.600 -0.522 0.000 0.919 230 E CA -0.403 55.834 56.400 -0.272 0.000 0.756 230 E CB 0.816 30.494 29.700 -0.036 0.000 1.120 230 E HN 0.419 nan 8.360 nan 0.000 0.414 231 F N 1.923 121.613 119.950 -0.434 0.000 2.394 231 F HA 0.342 4.839 4.527 -0.050 0.000 0.340 231 F C 0.605 175.881 175.800 -0.874 0.000 1.105 231 F CA -0.296 57.254 58.000 -0.750 0.000 1.124 231 F CB 1.726 40.078 39.000 -1.080 0.000 1.145 231 F HN 0.236 nan 8.300 nan 0.000 0.505 232 S N 2.412 117.606 115.700 -0.843 0.000 2.671 232 S HA 0.619 5.059 4.470 -0.050 0.000 0.299 232 S C -1.475 172.571 174.600 -0.923 0.000 1.116 232 S CA -0.804 56.886 58.200 -0.849 0.000 0.912 232 S CB 2.198 64.810 63.200 -0.980 0.000 1.130 232 S HN 0.707 nan 8.310 nan 0.000 0.501 233 W N -0.014 120.886 121.300 -0.667 0.000 3.118 233 W HA 0.749 5.379 4.660 -0.050 0.000 0.328 233 W C -1.317 175.255 176.519 0.087 0.000 1.239 233 W CA -0.673 56.531 57.345 -0.235 0.000 1.176 233 W CB 0.836 30.355 29.460 0.099 0.000 1.433 233 W HN 0.686 nan 8.180 nan 0.000 0.562 234 T N 1.050 115.917 114.554 0.521 0.000 2.865 234 T HA 0.605 4.925 4.350 -0.050 0.000 0.294 234 T C -1.618 173.368 174.700 0.478 0.000 1.119 234 T CA -0.723 61.569 62.100 0.320 0.000 1.007 234 T CB 1.834 70.909 68.868 0.345 0.000 1.225 234 T HN 0.487 nan 8.240 nan 0.000 0.515 235 L N 3.663 125.084 121.223 0.330 0.000 2.321 235 L HA 0.462 4.772 4.340 -0.050 0.000 0.272 235 L C -0.559 176.433 176.870 0.203 0.000 1.050 235 L CA -0.906 54.124 54.840 0.316 0.000 0.893 235 L CB 0.957 43.199 42.059 0.304 0.000 1.272 235 L HN 0.530 nan 8.230 nan 0.000 0.435 236 L N 3.680 125.023 121.223 0.200 0.000 2.477 236 L HA 0.151 4.461 4.340 -0.050 0.000 0.272 236 L C 0.328 177.252 176.870 0.090 0.000 1.157 236 L CA 0.425 55.347 54.840 0.138 0.000 0.889 236 L CB 0.198 42.356 42.059 0.166 0.000 1.158 236 L HN 0.409 nan 8.230 nan 0.000 0.473 237 D N 4.080 124.514 120.400 0.056 0.000 2.363 237 D HA 0.136 4.746 4.640 -0.050 0.000 0.240 237 D C 0.320 176.584 176.300 -0.061 0.000 1.236 237 D CA 0.068 54.078 54.000 0.018 0.000 0.927 237 D CB 0.481 41.301 40.800 0.035 0.000 1.150 237 D HN 0.516 nan 8.370 nan 0.000 0.458 238 M N 0.564 120.077 119.600 -0.146 0.000 2.303 238 M HA -0.018 4.432 4.480 -0.050 0.000 0.350 238 M C 0.050 176.158 176.300 -0.319 0.000 1.518 238 M CA 0.653 55.677 55.300 -0.460 0.000 1.070 238 M CB -0.050 32.202 32.600 -0.580 0.000 1.910 238 M HN 0.597 nan 8.290 nan 0.000 0.458 239 W N -0.429 120.865 121.300 -0.009 0.000 1.828 239 W HA -0.252 4.378 4.660 -0.050 0.000 0.253 239 W C 0.183 176.676 176.519 -0.044 0.000 1.019 239 W CA 0.146 57.470 57.345 -0.036 0.000 0.447 239 W CB -1.534 27.912 29.460 -0.024 0.000 2.033 239 W HN 0.531 nan 8.180 nan 0.000 1.268 240 D N 0.397 120.850 120.400 0.088 0.000 2.348 240 D HA 0.509 5.119 4.640 -0.050 0.000 0.249 240 D C 0.440 176.735 176.300 -0.007 0.000 1.110 240 D CA 0.425 54.453 54.000 0.046 0.000 0.967 240 D CB 1.168 41.989 40.800 0.036 0.000 1.139 240 D HN -0.147 nan 8.370 nan 0.000 0.466 241 T N 1.152 115.693 114.554 -0.022 0.000 2.932 241 T HA 0.503 4.823 4.350 -0.050 0.000 0.289 241 T C -0.453 174.212 174.700 -0.058 0.000 1.039 241 T CA -0.615 61.452 62.100 -0.055 0.000 1.024 241 T CB 0.989 69.819 68.868 -0.064 0.000 1.090 241 T HN 0.321 nan 8.240 nan 0.000 0.496 242 I N 2.537 123.067 120.570 -0.067 0.000 2.436 242 I HA 0.437 4.577 4.170 -0.050 0.000 0.289 242 I C -1.181 174.745 176.117 -0.318 0.000 1.010 242 I CA -0.858 60.315 61.300 -0.211 0.000 1.098 242 I CB 1.148 39.018 38.000 -0.215 0.000 1.266 242 I HN 0.437 nan 8.210 nan 0.000 0.434 243 N N 7.693 126.162 118.700 -0.385 0.000 2.444 243 N HA 0.399 5.109 4.740 -0.050 0.000 0.262 243 N C -1.295 173.954 175.510 -0.435 0.000 0.974 243 N CA -0.094 52.781 53.050 -0.291 0.000 0.933 243 N CB 1.049 39.449 38.487 -0.144 0.000 1.137 243 N HN 0.333 nan 8.380 nan 0.000 0.498 244 F N 0.621 120.553 119.950 -0.030 0.000 2.385 244 F HA 0.389 4.886 4.527 -0.050 0.000 0.336 244 F C 0.949 176.767 175.800 0.030 0.000 1.100 244 F CA -0.515 57.464 58.000 -0.035 0.000 1.116 244 F CB 1.419 40.437 39.000 0.029 0.000 1.166 244 F HN 0.269 nan 8.300 nan 0.000 0.511 245 E N 1.605 121.927 120.200 0.203 0.000 2.321 245 E HA 0.527 4.847 4.350 -0.050 0.000 0.281 245 E C -1.765 174.879 176.600 0.073 0.000 0.910 245 E CA -0.486 56.014 56.400 0.168 0.000 0.770 245 E CB 1.966 31.776 29.700 0.185 0.000 1.225 245 E HN 0.555 nan 8.360 nan 0.000 0.417 246 S N 1.440 117.112 115.700 -0.048 0.000 2.542 246 S HA 0.252 4.692 4.470 -0.050 0.000 0.276 246 S C -0.171 174.259 174.600 -0.283 0.000 1.148 246 S CA -0.093 57.917 58.200 -0.317 0.000 0.886 246 S CB 1.427 64.522 63.200 -0.174 0.000 1.109 246 S HN 0.594 nan 8.310 nan 0.000 0.458 247 T N 0.316 114.498 114.554 -0.619 0.000 3.163 247 T HA 0.603 4.923 4.350 -0.050 0.000 0.252 247 T C 0.790 175.121 174.700 -0.616 0.000 1.056 247 T CA 0.247 62.155 62.100 -0.320 0.000 0.947 247 T CB -0.132 68.568 68.868 -0.281 0.000 1.016 247 T HN 1.491 nan 8.240 nan 0.000 0.554 248 G N 0.801 109.148 108.800 -0.755 0.000 2.329 248 G HA2 0.282 4.212 3.960 -0.050 0.000 0.308 248 G HA3 0.282 4.212 3.960 -0.050 0.000 0.308 248 G C -0.274 174.117 174.900 -0.848 0.000 1.587 248 G CA -0.442 43.957 45.100 -1.169 0.000 0.978 248 G HN 0.039 nan 8.290 nan 0.000 0.685 249 N N -2.216 115.835 118.700 -1.081 0.000 2.979 249 N HA -0.182 4.528 4.740 -0.050 0.000 0.234 249 N C 0.404 175.718 175.510 -0.327 0.000 0.938 249 N CA 1.054 53.676 53.050 -0.714 0.000 0.961 249 N CB -0.692 37.447 38.487 -0.580 0.000 1.089 249 N HN 1.136 nan 8.380 nan 0.000 0.576 250 L N 2.158 123.232 121.223 -0.249 0.000 2.305 250 L HA 0.436 4.746 4.340 -0.050 0.000 0.281 250 L C -0.027 176.732 176.870 -0.185 0.000 1.085 250 L CA -0.048 54.683 54.840 -0.182 0.000 0.813 250 L CB 0.561 42.516 42.059 -0.174 0.000 1.157 250 L HN -0.009 nan 8.230 nan 0.000 0.436 251 I N 6.212 126.666 120.570 -0.193 0.000 2.412 251 I HA 0.408 4.548 4.170 -0.050 0.000 0.279 251 I C 0.505 176.576 176.117 -0.077 0.000 1.063 251 I CA -0.280 60.923 61.300 -0.162 0.000 1.193 251 I CB 0.187 38.062 38.000 -0.209 0.000 1.370 251 I HN 0.816 nan 8.210 nan 0.000 0.479 252 A N 9.194 131.914 122.820 -0.168 0.000 2.286 252 A HA 0.811 5.101 4.320 -0.050 0.000 0.286 252 A C -2.450 175.096 177.584 -0.063 0.000 1.097 252 A CA -1.202 50.684 52.037 -0.252 0.000 0.821 252 A CB 0.159 18.916 19.000 -0.404 0.000 1.076 252 A HN 0.364 nan 8.150 nan 0.000 0.490 253 P HA 0.268 nan 4.420 nan 0.000 0.282 253 P C 0.061 177.374 177.300 0.021 0.000 1.249 253 P CA -0.157 62.978 63.100 0.058 0.000 0.806 253 P CB 1.198 32.968 31.700 0.118 0.000 0.984 254 E N 1.298 121.495 120.200 -0.006 0.000 2.166 254 E HA 0.003 4.323 4.350 -0.050 0.000 0.192 254 E C -0.366 175.940 176.600 -0.490 0.000 0.967 254 E CA 0.470 56.724 56.400 -0.243 0.000 0.840 254 E CB 0.127 29.628 29.700 -0.331 0.000 0.795 254 E HN 0.445 nan 8.360 nan 0.000 0.470 255 Y N -0.930 119.288 120.300 -0.137 0.000 2.509 255 Y HA 0.592 5.112 4.550 -0.050 0.000 0.341 255 Y C 0.633 176.294 175.900 -0.399 0.000 1.038 255 Y CA -0.772 57.138 58.100 -0.316 0.000 1.089 255 Y CB 2.049 40.248 38.460 -0.436 0.000 1.241 255 Y HN -0.054 nan 8.280 nan 0.000 0.468 256 G N 0.493 109.090 108.800 -0.338 0.000 2.753 256 G HA2 0.674 4.604 3.960 -0.050 0.000 0.285 256 G HA3 0.674 4.604 3.960 -0.050 0.000 0.285 256 G C -1.929 172.555 174.900 -0.693 0.000 1.344 256 G CA -0.677 44.224 45.100 -0.332 0.000 1.050 256 G HN 0.391 nan 8.290 nan 0.000 0.532 257 F N 0.020 119.884 119.950 -0.144 0.000 2.745 257 F HA 0.365 4.862 4.527 -0.049 0.000 0.343 257 F C 0.249 175.878 175.800 -0.285 0.000 1.196 257 F CA -0.819 56.966 58.000 -0.357 0.000 1.021 257 F CB 2.177 40.902 39.000 -0.458 0.000 1.297 257 F HN 0.109 nan 8.300 nan 0.000 0.486 258 K N 4.456 124.756 120.400 -0.166 0.000 2.416 258 K HA 0.442 4.732 4.320 -0.050 0.000 0.283 258 K C -0.585 175.958 176.600 -0.095 0.000 1.037 258 K CA 0.128 56.369 56.287 -0.077 0.000 0.995 258 K CB 1.286 33.764 32.500 -0.036 0.000 0.938 258 K HN 0.634 nan 8.250 nan 0.000 0.475 259 I N 1.238 121.824 120.570 0.026 0.000 2.534 259 I HA 0.192 4.332 4.170 -0.050 0.000 0.288 259 I C -1.435 174.728 176.117 0.077 0.000 1.077 259 I CA -0.293 61.060 61.300 0.088 0.000 1.051 259 I CB 1.956 40.066 38.000 0.183 0.000 1.234 259 I HN 0.568 nan 8.210 nan 0.000 0.425 260 S N 8.061 123.801 115.700 0.066 0.000 2.561 260 S HA 0.658 5.099 4.470 -0.050 0.000 0.303 260 S C -1.295 173.298 174.600 -0.010 0.000 1.110 260 S CA -0.633 57.593 58.200 0.043 0.000 1.034 260 S CB 0.982 64.227 63.200 0.075 0.000 1.010 260 S HN 0.700 nan 8.310 nan 0.000 0.482 261 K N 3.537 123.925 120.400 -0.021 0.000 2.498 261 K HA 0.673 4.963 4.320 -0.050 0.000 0.254 261 K C -0.124 176.454 176.600 -0.038 0.000 0.933 261 K CA -0.947 55.304 56.287 -0.059 0.000 0.806 261 K CB 2.135 34.589 32.500 -0.076 0.000 1.301 261 K HN 0.841 nan 8.250 nan 0.000 0.432 262 R N 0.469 120.937 120.500 -0.053 0.000 1.181 262 R HA -0.145 4.165 4.340 -0.050 0.000 0.005 262 R C -0.355 175.882 176.300 -0.105 0.000 0.962 262 R CA 0.961 57.009 56.100 -0.086 0.000 1.987 262 R CB -1.526 28.702 30.300 -0.119 0.000 0.113 262 R HN 1.029 nan 8.270 nan 0.000 0.733 263 G N 0.195 108.920 108.800 -0.126 0.000 2.929 263 G HA2 0.439 4.369 3.960 -0.050 0.000 0.123 263 G HA3 0.439 4.369 3.960 -0.050 0.000 0.123 263 G C -1.104 173.717 174.900 -0.132 0.000 1.212 263 G CA 0.535 45.547 45.100 -0.147 0.000 1.238 263 G HN 1.046 nan 8.290 nan 0.000 0.617 264 S N -1.197 114.406 115.700 -0.163 0.000 2.596 264 S HA 0.595 5.035 4.470 -0.050 0.000 0.305 264 S C -0.501 174.067 174.600 -0.053 0.000 1.086 264 S CA 0.711 58.829 58.200 -0.138 0.000 0.909 264 S CB 1.093 64.236 63.200 -0.095 0.000 1.106 264 S HN 1.327 nan 8.310 nan 0.000 0.450 265 S N 3.341 119.016 115.700 -0.041 0.000 4.225 265 S HA 1.029 5.469 4.470 -0.050 0.000 0.215 265 S C 0.494 175.103 174.600 0.016 0.000 1.051 265 S CA 0.140 58.419 58.200 0.132 0.000 1.729 265 S CB 0.936 64.251 63.200 0.192 0.000 0.892 265 S HN 1.886 nan 8.310 nan 0.000 0.720 266 G N -0.020 108.801 108.800 0.035 0.000 2.559 266 G HA2 0.512 4.442 3.960 -0.050 0.000 0.291 266 G HA3 0.512 4.442 3.960 -0.050 0.000 0.291 266 G C -1.901 173.009 174.900 0.016 0.000 1.424 266 G CA -0.796 44.298 45.100 -0.010 0.000 0.786 266 G HN 0.650 nan 8.290 nan 0.000 0.485 267 I N 0.997 121.551 120.570 -0.026 0.000 2.331 267 I HA 0.387 4.527 4.170 -0.050 0.000 0.292 267 I C 0.172 176.277 176.117 -0.020 0.000 0.998 267 I CA -0.427 60.853 61.300 -0.033 0.000 1.267 267 I CB 1.736 39.683 38.000 -0.087 0.000 1.386 267 I HN 0.457 nan 8.210 nan 0.000 0.476 268 M N 7.389 127.000 119.600 0.018 0.000 2.061 268 M HA 0.327 4.778 4.480 -0.050 0.000 0.346 268 M C -0.927 175.355 176.300 -0.030 0.000 1.112 268 M CA -0.585 54.711 55.300 -0.006 0.000 1.021 268 M CB 0.414 33.037 32.600 0.038 0.000 1.530 268 M HN 0.247 nan 8.290 nan 0.000 0.437 269 K N 3.670 124.043 120.400 -0.045 0.000 2.349 269 K HA 0.362 4.652 4.320 -0.050 0.000 0.289 269 K C -0.391 176.182 176.600 -0.046 0.000 1.064 269 K CA 0.003 56.264 56.287 -0.042 0.000 0.947 269 K CB 0.701 33.186 32.500 -0.025 0.000 1.007 269 K HN 0.797 nan 8.250 nan 0.000 0.478 270 T N 0.753 115.280 114.554 -0.045 0.000 2.830 270 T HA 0.193 4.513 4.350 -0.050 0.000 0.322 270 T C -0.072 174.604 174.700 -0.040 0.000 1.501 270 T CA -0.518 61.557 62.100 -0.042 0.000 1.036 270 T CB 0.979 69.821 68.868 -0.043 0.000 1.379 270 T HN 0.440 nan 8.240 nan 0.000 0.493 271 E N 1.133 121.315 120.200 -0.030 0.000 2.385 271 E HA 0.190 4.510 4.350 -0.050 0.000 0.194 271 E C 1.217 177.796 176.600 -0.034 0.000 1.013 271 E CA 0.288 56.670 56.400 -0.030 0.000 0.866 271 E CB -0.003 29.686 29.700 -0.018 0.000 0.832 271 E HN 0.730 nan 8.360 nan 0.000 0.500 272 G N 0.993 109.774 108.800 -0.032 0.000 2.621 272 G HA2 0.291 4.221 3.960 -0.050 0.000 0.271 272 G HA3 0.291 4.221 3.960 -0.050 0.000 0.271 272 G C -0.021 174.852 174.900 -0.045 0.000 1.236 272 G CA 0.110 45.192 45.100 -0.030 0.000 0.958 272 G HN 0.124 nan 8.290 nan 0.000 0.512 273 T N -2.150 112.378 114.554 -0.043 0.000 2.916 273 T HA 0.522 4.842 4.350 -0.050 0.000 0.292 273 T C -0.129 174.540 174.700 -0.052 0.000 1.055 273 T CA -0.806 61.258 62.100 -0.059 0.000 1.009 273 T CB 1.587 70.421 68.868 -0.057 0.000 1.118 273 T HN 0.514 nan 8.240 nan 0.000 0.497 274 L N 1.626 122.806 121.223 -0.073 0.000 2.516 274 L HA 0.298 4.608 4.340 -0.050 0.000 0.288 274 L C 0.973 177.819 176.870 -0.040 0.000 1.246 274 L CA 1.011 55.814 54.840 -0.062 0.000 0.844 274 L CB -0.122 41.880 42.059 -0.095 0.000 1.106 274 L HN 0.978 nan 8.230 nan 0.000 0.509 275 E N 1.819 122.005 120.200 -0.023 0.000 2.712 275 E HA 0.031 4.351 4.350 -0.050 0.000 0.221 275 E C -0.324 176.269 176.600 -0.012 0.000 0.943 275 E CA 0.141 56.531 56.400 -0.018 0.000 1.259 275 E CB 0.281 29.973 29.700 -0.013 0.000 1.167 275 E HN 0.785 nan 8.360 nan 0.000 0.569 276 N N 1.202 119.896 118.700 -0.009 0.000 2.780 276 N HA -0.145 4.565 4.740 -0.050 0.000 0.247 276 N C -0.851 174.659 175.510 -0.001 0.000 1.076 276 N CA 0.843 53.890 53.050 -0.005 0.000 0.688 276 N CB -2.017 36.465 38.487 -0.008 0.000 0.957 276 N HN 0.381 nan 8.380 nan 0.000 0.551 277 c N -1.808 116.795 118.600 0.005 0.000 3.119 277 c HA 0.931 5.471 4.570 -0.050 0.000 0.359 277 c C 0.404 174.502 174.090 0.013 0.000 1.486 277 c CA -0.945 55.387 56.329 0.005 0.000 1.556 277 c CB 1.498 44.009 42.510 0.001 0.000 2.063 277 c HN 0.564 nan 8.230 nan 0.000 0.454 278 E N -0.448 119.757 120.200 0.010 0.000 2.281 278 E HA 0.780 5.100 4.350 -0.050 0.000 0.262 278 E C -0.666 175.939 176.600 0.008 0.000 0.933 278 E CA 0.078 56.487 56.400 0.014 0.000 0.809 278 E CB 1.997 31.703 29.700 0.010 0.000 1.242 278 E HN 1.089 nan 8.360 nan 0.000 0.418 279 T N 0.990 115.549 114.554 0.009 0.000 2.831 279 T HA 0.302 4.622 4.350 -0.050 0.000 0.333 279 T C -0.820 173.873 174.700 -0.012 0.000 1.684 279 T CA -0.527 61.566 62.100 -0.012 0.000 1.049 279 T CB 0.683 69.532 68.868 -0.031 0.000 1.518 279 T HN 0.470 nan 8.240 nan 0.000 0.491 280 K N 0.497 120.876 120.400 -0.035 0.000 2.358 280 K HA 0.411 4.702 4.320 -0.050 0.000 0.200 280 K C -0.229 176.313 176.600 -0.097 0.000 1.030 280 K CA -0.025 56.243 56.287 -0.033 0.000 1.097 280 K CB 0.680 33.166 32.500 -0.023 0.000 0.862 280 K HN 0.450 nan 8.250 nan 0.000 0.534 281 c N 1.521 120.041 118.600 -0.133 0.000 2.789 281 c HA 0.330 4.870 4.570 -0.050 0.000 0.367 281 c C -1.683 172.277 174.090 -0.217 0.000 1.062 281 c CA -0.637 55.567 56.329 -0.207 0.000 1.297 281 c CB 0.486 42.869 42.510 -0.210 0.000 1.794 281 c HN 0.324 nan 8.230 nan 0.000 0.474 282 Q N 3.402 123.030 119.800 -0.285 0.000 2.307 282 Q HA 0.730 5.040 4.340 -0.050 0.000 0.262 282 Q C 0.175 175.995 176.000 -0.301 0.000 0.961 282 Q CA 0.133 55.764 55.803 -0.286 0.000 0.882 282 Q CB 1.730 30.222 28.738 -0.409 0.000 1.264 282 Q HN 0.890 nan 8.270 nan 0.000 0.446 283 T N 0.504 114.917 114.554 -0.236 0.000 2.949 283 T HA 0.612 4.932 4.350 -0.050 0.000 0.287 283 T C -2.071 172.465 174.700 -0.273 0.000 1.034 283 T CA -2.190 59.748 62.100 -0.270 0.000 1.018 283 T CB 1.351 70.080 68.868 -0.231 0.000 1.135 283 T HN 0.463 nan 8.240 nan 0.000 0.532 284 P HA 0.212 nan 4.420 nan 0.000 0.233 284 P C 1.249 178.426 177.300 -0.206 0.000 1.167 284 P CA 0.424 63.329 63.100 -0.325 0.000 0.770 284 P CB 0.045 31.447 31.700 -0.496 0.000 0.837 285 L N -2.646 118.451 121.223 -0.210 0.000 2.416 285 L HA 0.355 4.665 4.340 -0.050 0.000 0.216 285 L C 1.165 178.137 176.870 0.170 0.000 1.098 285 L CA 0.438 55.248 54.840 -0.050 0.000 0.840 285 L CB -0.279 41.646 42.059 -0.224 0.000 0.981 285 L HN 0.088 nan 8.230 nan 0.000 0.462 286 G N -0.577 108.273 108.800 0.083 0.000 2.341 286 G HA2 0.395 4.325 3.960 -0.050 0.000 0.293 286 G HA3 0.395 4.325 3.960 -0.050 0.000 0.293 286 G C -1.920 173.008 174.900 0.047 0.000 1.298 286 G CA -0.201 44.997 45.100 0.163 0.000 0.868 286 G HN 0.036 nan 8.290 nan 0.000 0.540 287 A N -0.368 122.476 122.820 0.041 0.000 2.305 287 A HA 0.811 5.101 4.320 -0.050 0.000 0.322 287 A C 0.060 177.637 177.584 -0.012 0.000 1.187 287 A CA -0.536 51.488 52.037 -0.022 0.000 0.825 287 A CB 0.481 19.467 19.000 -0.024 0.000 1.164 287 A HN 0.794 nan 8.150 nan 0.000 0.498 288 I N 2.145 122.671 120.570 -0.074 0.000 2.396 288 I HA 0.233 4.374 4.170 -0.050 0.000 0.292 288 I C -0.072 176.002 176.117 -0.072 0.000 0.999 288 I CA -0.442 60.809 61.300 -0.081 0.000 1.310 288 I CB 1.449 39.336 38.000 -0.189 0.000 1.404 288 I HN 0.683 nan 8.210 nan 0.000 0.496 289 N N 4.227 122.900 118.700 -0.045 0.000 2.664 289 N HA 0.329 5.039 4.740 -0.050 0.000 0.257 289 N C -1.233 174.257 175.510 -0.033 0.000 1.108 289 N CA -0.151 52.876 53.050 -0.039 0.000 0.822 289 N CB 1.318 39.791 38.487 -0.023 0.000 1.199 289 N HN 0.685 nan 8.380 nan 0.000 0.529 290 T N 0.066 114.592 114.554 -0.046 0.000 2.889 290 T HA 0.381 4.701 4.350 -0.050 0.000 0.315 290 T C 0.598 175.271 174.700 -0.045 0.000 1.291 290 T CA -0.316 61.763 62.100 -0.035 0.000 1.028 290 T CB 0.781 69.633 68.868 -0.027 0.000 1.235 290 T HN 0.366 nan 8.240 nan 0.000 0.491 291 T N 1.414 115.947 114.554 -0.034 0.000 3.060 291 T HA 0.382 4.702 4.350 -0.050 0.000 0.249 291 T C 1.023 175.690 174.700 -0.055 0.000 1.079 291 T CA -0.200 61.874 62.100 -0.043 0.000 1.013 291 T CB -0.258 68.594 68.868 -0.027 0.000 0.975 291 T HN 0.450 nan 8.240 nan 0.000 0.518 292 L N 1.936 123.135 121.223 -0.041 0.000 2.461 292 L HA 0.202 4.512 4.340 -0.050 0.000 0.272 292 L C -1.311 175.488 176.870 -0.118 0.000 1.197 292 L CA -1.677 53.141 54.840 -0.037 0.000 0.836 292 L CB 0.672 42.743 42.059 0.020 0.000 1.105 292 L HN -0.021 nan 8.230 nan 0.000 0.477 293 P HA 0.001 nan 4.420 nan 0.000 0.222 293 P C -0.594 176.178 177.300 -0.879 0.000 1.153 293 P CA 1.112 63.858 63.100 -0.590 0.000 0.798 293 P CB 0.302 31.576 31.700 -0.710 0.000 0.796 294 F N -1.774 118.140 119.950 -0.059 0.000 2.603 294 F HA 0.571 5.070 4.527 -0.047 0.000 0.317 294 F C 0.567 176.391 175.800 0.039 0.000 1.066 294 F CA -0.970 56.995 58.000 -0.059 0.000 0.941 294 F CB 1.354 40.302 39.000 -0.087 0.000 1.291 294 F HN -0.123 nan 8.300 nan 0.000 0.472 295 H N -1.091 118.046 119.070 0.111 0.000 2.990 295 H HA 0.565 5.091 4.556 -0.049 0.000 0.336 295 H C -1.290 174.053 175.328 0.024 0.000 1.306 295 H CA -1.096 54.992 56.048 0.066 0.000 1.118 295 H CB 1.539 31.337 29.762 0.060 0.000 1.856 295 H HN 0.410 nan 8.280 nan 0.000 0.538 296 N N 0.958 119.586 118.700 -0.120 0.000 2.307 296 N HA 0.069 4.779 4.740 -0.050 0.000 0.248 296 N C -0.018 175.602 175.510 0.185 0.000 1.322 296 N CA 0.095 53.018 53.050 -0.210 0.000 0.861 296 N CB 0.033 38.402 38.487 -0.197 0.000 1.303 296 N HN 0.352 nan 8.380 nan 0.000 0.498 297 V N -0.078 120.110 119.914 0.456 0.000 2.295 297 V HA -0.099 3.991 4.120 -0.050 0.000 0.246 297 V C 0.543 176.804 176.094 0.278 0.000 1.049 297 V CA 1.802 64.287 62.300 0.309 0.000 1.024 297 V CB -0.769 31.203 31.823 0.248 0.000 0.648 297 V HN 0.698 nan 8.190 nan 0.000 0.447 298 H N -1.726 117.491 119.070 0.246 0.000 3.041 298 H HA 0.122 4.648 4.556 -0.050 0.000 0.293 298 H C -2.567 172.563 175.328 -0.329 0.000 1.166 298 H CA -0.616 55.418 56.048 -0.023 0.000 1.529 298 H CB 1.895 31.609 29.762 -0.080 0.000 2.050 298 H HN -0.112 nan 8.280 nan 0.000 0.505 299 P HA 0.026 nan 4.420 nan 0.000 0.220 299 P C 0.611 177.775 177.300 -0.226 0.000 1.152 299 P CA 0.454 62.999 63.100 -0.925 0.000 0.812 299 P CB 0.950 32.155 31.700 -0.824 0.000 0.792 300 L N 1.867 123.159 121.223 0.115 0.000 2.399 300 L HA 0.169 4.479 4.340 -0.050 0.000 0.257 300 L C 0.813 177.612 176.870 -0.119 0.000 1.236 300 L CA -0.259 54.581 54.840 -0.000 0.000 1.144 300 L CB -0.603 41.481 42.059 0.040 0.000 1.379 300 L HN 0.046 nan 8.230 nan 0.000 0.414 301 T N -0.804 113.672 114.554 -0.130 0.000 2.952 301 T HA 0.771 5.091 4.350 -0.050 0.000 0.286 301 T C -0.191 174.347 174.700 -0.271 0.000 1.024 301 T CA -0.726 61.253 62.100 -0.202 0.000 1.029 301 T CB 2.428 71.196 68.868 -0.166 0.000 1.094 301 T HN 0.185 nan 8.240 nan 0.000 0.515 302 I N 0.751 121.096 120.570 -0.375 0.000 2.534 302 I HA 0.649 4.789 4.170 -0.050 0.000 0.288 302 I C 0.610 176.361 176.117 -0.610 0.000 1.077 302 I CA -0.531 60.471 61.300 -0.496 0.000 1.051 302 I CB 1.552 39.248 38.000 -0.508 0.000 1.234 302 I HN 1.238 nan 8.210 nan 0.000 0.425 303 G N 5.023 113.235 108.800 -0.979 0.000 2.306 303 G HA2 -0.082 3.848 3.960 -0.050 0.000 0.262 303 G HA3 -0.082 3.848 3.960 -0.050 0.000 0.262 303 G C -1.190 173.345 174.900 -0.608 0.000 1.263 303 G CA -0.865 43.693 45.100 -0.903 0.000 1.088 303 G HN 0.581 nan 8.290 nan 0.000 0.489 304 E N 0.093 120.139 120.200 -0.257 0.000 1.963 304 E HA 0.524 4.844 4.350 -0.050 0.000 0.274 304 E C -0.140 176.359 176.600 -0.169 0.000 1.061 304 E CA -0.208 56.105 56.400 -0.146 0.000 0.847 304 E CB 0.665 30.343 29.700 -0.037 0.000 1.083 304 E HN 0.649 nan 8.360 nan 0.000 0.402 305 c N 3.748 122.234 118.600 -0.189 0.000 2.595 305 c HA 0.590 5.130 4.570 -0.050 0.000 0.338 305 c C -2.032 171.968 174.090 -0.149 0.000 1.219 305 c CA -1.716 54.499 56.329 -0.189 0.000 1.811 305 c CB 1.046 43.438 42.510 -0.197 0.000 2.313 305 c HN 0.585 nan 8.230 nan 0.000 0.499 306 P HA 0.284 nan 4.420 nan 0.000 0.276 306 P C -1.141 176.141 177.300 -0.029 0.000 1.261 306 P CA -0.479 62.562 63.100 -0.098 0.000 0.800 306 P CB 0.397 32.093 31.700 -0.005 0.000 1.066 307 K N 0.718 120.943 120.400 -0.291 0.000 2.412 307 K HA 0.093 4.384 4.320 -0.050 0.000 0.284 307 K C -0.546 176.023 176.600 -0.050 0.000 1.046 307 K CA 0.154 56.236 56.287 -0.342 0.000 0.999 307 K CB -0.945 31.032 32.500 -0.873 0.000 0.941 307 K HN 0.361 nan 8.250 nan 0.000 0.474 308 Y N 3.236 123.444 120.300 -0.154 0.000 2.377 308 Y HA 0.376 4.898 4.550 -0.046 0.000 0.330 308 Y C -0.368 175.476 175.900 -0.092 0.000 1.108 308 Y CA -0.085 57.833 58.100 -0.303 0.000 1.308 308 Y CB 0.611 38.945 38.460 -0.211 0.000 1.216 308 Y HN 0.309 nan 8.280 nan 0.000 0.518 309 V N 6.928 126.388 119.914 -0.757 0.000 3.007 309 V HA 0.324 4.414 4.120 -0.050 0.000 0.311 309 V C -0.842 174.892 176.094 -0.600 0.000 1.120 309 V CA -1.313 60.727 62.300 -0.433 0.000 0.980 309 V CB 2.430 34.137 31.823 -0.192 0.000 1.033 309 V HN 0.730 nan 8.190 nan 0.000 0.429 310 K N 2.807 123.010 120.400 -0.328 0.000 2.758 310 K HA 0.489 4.779 4.320 -0.050 0.000 0.250 310 K C -0.488 176.011 176.600 -0.169 0.000 1.268 310 K CA 0.016 56.156 56.287 -0.244 0.000 1.228 310 K CB 0.431 32.861 32.500 -0.117 0.000 1.715 310 K HN 0.601 nan 8.250 nan 0.000 0.334 311 S N -0.073 115.513 115.700 -0.189 0.000 2.632 311 S HA 0.275 4.715 4.470 -0.050 0.000 0.289 311 S C 0.353 174.892 174.600 -0.103 0.000 1.115 311 S CA -0.801 57.320 58.200 -0.132 0.000 0.889 311 S CB 1.913 65.024 63.200 -0.148 0.000 1.116 311 S HN 0.397 nan 8.310 nan 0.000 0.486 312 E N 0.330 120.488 120.200 -0.070 0.000 2.364 312 E HA 0.125 4.445 4.350 -0.050 0.000 0.203 312 E C -0.139 176.442 176.600 -0.032 0.000 0.888 312 E CA 0.217 56.591 56.400 -0.043 0.000 0.989 312 E CB 0.482 30.164 29.700 -0.030 0.000 0.985 312 E HN 0.552 nan 8.360 nan 0.000 0.499 313 K N 0.405 120.780 120.400 -0.042 0.000 2.502 313 K HA 0.513 4.804 4.320 -0.050 0.000 0.257 313 K C -1.270 175.298 176.600 -0.052 0.000 0.938 313 K CA -0.651 55.617 56.287 -0.032 0.000 0.819 313 K CB 1.638 34.126 32.500 -0.021 0.000 1.333 313 K HN -0.114 nan 8.250 nan 0.000 0.434 314 L N 2.967 124.166 121.223 -0.039 0.000 2.481 314 L HA 0.322 4.632 4.340 -0.050 0.000 0.255 314 L C -1.408 175.451 176.870 -0.018 0.000 1.192 314 L CA -0.924 53.882 54.840 -0.056 0.000 0.924 314 L CB 1.900 43.908 42.059 -0.086 0.000 1.179 314 L HN 0.470 nan 8.230 nan 0.000 0.491 315 V N 3.113 123.017 119.914 -0.017 0.000 2.370 315 V HA 0.343 4.433 4.120 -0.050 0.000 0.283 315 V C 0.082 176.179 176.094 0.005 0.000 1.023 315 V CA -0.623 61.679 62.300 0.004 0.000 0.857 315 V CB 2.054 33.880 31.823 0.005 0.000 0.985 315 V HN 0.323 nan 8.190 nan 0.000 0.443 316 L N 4.694 125.930 121.223 0.022 0.000 2.319 316 L HA 0.540 4.850 4.340 -0.050 0.000 0.280 316 L C 0.829 177.721 176.870 0.036 0.000 1.099 316 L CA 0.385 55.240 54.840 0.025 0.000 0.828 316 L CB 0.948 43.028 42.059 0.034 0.000 1.150 316 L HN 0.803 nan 8.230 nan 0.000 0.442 317 A N 2.603 125.441 122.820 0.029 0.000 2.425 317 A HA 0.498 4.788 4.320 -0.050 0.000 0.249 317 A C 0.930 178.561 177.584 0.078 0.000 1.084 317 A CA 0.458 52.521 52.037 0.043 0.000 0.781 317 A CB 0.157 19.170 19.000 0.022 0.000 1.019 317 A HN 0.916 nan 8.150 nan 0.000 0.490 318 T N -0.120 114.510 114.554 0.127 0.000 3.115 318 T HA 0.377 4.697 4.350 -0.050 0.000 0.256 318 T C 1.097 175.954 174.700 0.262 0.000 0.970 318 T CA 0.707 62.922 62.100 0.190 0.000 1.010 318 T CB -0.626 68.372 68.868 0.216 0.000 1.151 318 T HN 1.066 nan 8.240 nan 0.000 0.479 319 G N 2.278 111.224 108.800 0.245 0.000 2.508 319 G HA2 0.639 4.569 3.960 -0.050 0.000 0.278 319 G HA3 0.639 4.569 3.960 -0.050 0.000 0.278 319 G C -0.100 174.443 174.900 -0.595 0.000 1.389 319 G CA -0.834 44.241 45.100 -0.041 0.000 1.050 319 G HN 0.752 nan 8.290 nan 0.000 0.522 320 L N -2.328 118.251 121.223 -1.073 0.000 2.416 320 L HA 0.673 4.983 4.340 -0.050 0.000 0.263 320 L C 0.822 177.422 176.870 -0.450 0.000 1.065 320 L CA -1.254 53.017 54.840 -0.949 0.000 0.798 320 L CB 0.820 42.227 42.059 -1.087 0.000 1.267 320 L HN 0.437 nan 8.230 nan 0.000 0.467 321 R N 1.612 121.911 120.500 -0.336 0.000 2.502 321 R HA -0.012 4.298 4.340 -0.050 0.000 0.292 321 R C -0.344 175.824 176.300 -0.219 0.000 0.998 321 R CA -0.093 55.867 56.100 -0.232 0.000 1.056 321 R CB 0.123 30.303 30.300 -0.201 0.000 0.939 321 R HN 0.699 nan 8.270 nan 0.000 0.411 322 N N 3.943 122.533 118.700 -0.183 0.000 2.401 322 N HA 0.083 4.793 4.740 -0.050 0.000 0.255 322 N C -1.343 174.111 175.510 -0.095 0.000 1.110 322 N CA -0.099 52.853 53.050 -0.164 0.000 0.949 322 N CB 1.148 39.531 38.487 -0.173 0.000 1.110 322 N HN 0.326 nan 8.380 nan 0.000 0.490 323 V N 6.374 126.262 119.914 -0.044 0.000 2.266 323 V HA 0.308 4.398 4.120 -0.050 0.000 0.266 323 V C -1.906 174.175 176.094 -0.022 0.000 1.036 323 V CA -1.395 60.900 62.300 -0.008 0.000 0.828 323 V CB 0.837 32.702 31.823 0.069 0.000 1.081 323 V HN 0.554 nan 8.190 nan 0.000 0.449 331 L N -0.348 120.797 121.223 -0.130 0.000 2.131 331 L HA 0.255 4.565 4.340 -0.050 0.000 0.210 331 L C 2.165 178.691 176.870 -0.574 0.000 1.092 331 L CA 1.831 56.431 54.840 -0.399 0.000 0.759 331 L CB -0.700 40.984 42.059 -0.624 0.000 0.903 331 L HN 0.450 nan 8.230 nan 0.000 0.435 332 F N -1.559 118.364 119.950 -0.046 0.000 2.704 332 F HA 0.383 4.879 4.527 -0.052 0.000 0.304 332 F C 1.781 177.567 175.800 -0.023 0.000 1.094 332 F CA 0.366 58.348 58.000 -0.029 0.000 1.275 332 F CB -0.223 38.751 39.000 -0.043 0.000 1.073 332 F HN 0.052 nan 8.300 nan 0.000 0.586 333 G N 0.723 109.556 108.800 0.056 0.000 2.160 333 G HA2 -0.255 3.675 3.960 -0.050 0.000 0.251 333 G HA3 -0.255 3.675 3.960 -0.050 0.000 0.251 333 G C 0.946 175.795 174.900 -0.085 0.000 1.008 333 G CA 0.449 45.556 45.100 0.013 0.000 0.724 333 G HN 0.577 nan 8.290 nan 0.000 0.514 334 A N -0.528 122.158 122.820 -0.224 0.000 1.941 334 A HA 0.659 4.949 4.320 -0.050 0.000 0.214 334 A C 1.259 178.533 177.584 -0.517 0.000 1.368 334 A CA 0.809 52.475 52.037 -0.618 0.000 0.651 334 A CB 0.064 18.792 19.000 -0.454 0.000 1.064 334 A HN 0.731 nan 8.150 nan 0.000 0.492 335 I N 0.185 120.493 120.570 -0.437 0.000 2.556 335 I HA 0.262 4.402 4.170 -0.050 0.000 0.284 335 I C 1.359 177.305 176.117 -0.285 0.000 1.114 335 I CA 0.490 61.457 61.300 -0.554 0.000 1.418 335 I CB 0.742 38.252 38.000 -0.817 0.000 1.394 335 I HN 0.598 nan 8.210 nan 0.000 0.552 336 A N 4.376 127.119 122.820 -0.129 0.000 2.774 336 A HA -0.197 4.093 4.320 -0.050 0.000 0.290 336 A C 1.015 178.550 177.584 -0.082 0.000 1.484 336 A CA 1.270 53.268 52.037 -0.064 0.000 0.863 336 A CB -2.072 16.882 19.000 -0.078 0.000 0.989 336 A HN 1.066 nan 8.150 nan 0.000 0.554 337 G N -1.221 107.503 108.800 -0.127 0.000 3.110 337 G HA2 0.464 4.394 3.960 -0.050 0.000 0.207 337 G HA3 0.464 4.394 3.960 -0.050 0.000 0.207 337 G C 0.703 175.568 174.900 -0.057 0.000 1.841 337 G CA 0.305 45.343 45.100 -0.102 0.000 0.751 337 G HN 1.117 nan 8.290 nan 0.000 0.771 338 F N 0.605 120.513 119.950 -0.071 0.000 2.558 338 F HA 0.467 4.964 4.527 -0.050 0.000 0.298 338 F C 0.727 176.473 175.800 -0.090 0.000 1.119 338 F CA -0.582 57.362 58.000 -0.093 0.000 1.451 338 F CB -0.162 38.751 39.000 -0.144 0.000 1.091 338 F HN -0.116 nan 8.300 nan 0.000 0.563 339 I N 2.165 122.451 120.570 -0.474 0.000 2.310 339 I HA 0.123 4.263 4.170 -0.050 0.000 0.287 339 I C 0.881 176.954 176.117 -0.073 0.000 1.073 339 I CA -0.186 60.981 61.300 -0.222 0.000 1.216 339 I CB 0.811 38.623 38.000 -0.313 0.000 1.415 339 I HN 0.200 nan 8.210 nan 0.000 0.480 340 E N 3.948 124.138 120.200 -0.018 0.000 2.118 340 E HA -0.105 4.215 4.350 -0.050 0.000 0.195 340 E C 1.055 177.657 176.600 0.004 0.000 0.992 340 E CA 0.811 57.212 56.400 0.001 0.000 0.804 340 E CB 0.269 29.979 29.700 0.016 0.000 0.741 340 E HN 0.823 nan 8.360 nan 0.000 0.458 341 G N -1.003 107.772 108.800 -0.043 0.000 2.727 341 G HA2 0.529 4.459 3.960 -0.050 0.000 0.289 341 G HA3 0.529 4.459 3.960 -0.050 0.000 0.289 341 G C -0.871 173.776 174.900 -0.421 0.000 1.418 341 G CA -0.306 44.744 45.100 -0.084 0.000 0.818 341 G HN 0.169 nan 8.290 nan 0.000 0.486 342 G N -1.556 107.023 108.800 -0.369 0.000 2.461 342 G HA2 0.538 4.469 3.960 -0.050 0.000 0.329 342 G HA3 0.538 4.469 3.960 -0.050 0.000 0.329 342 G C -1.177 173.585 174.900 -0.230 0.000 1.170 342 G CA -0.611 44.094 45.100 -0.659 0.000 0.935 342 G HN 0.399 nan 8.290 nan 0.000 0.492 343 W N 0.766 121.909 121.300 -0.262 0.000 2.329 343 W HA 0.375 5.007 4.660 -0.047 0.000 0.312 343 W C 0.955 177.367 176.519 -0.178 0.000 1.054 343 W CA -1.017 56.203 57.345 -0.209 0.000 1.245 343 W CB 0.908 30.218 29.460 -0.250 0.000 1.255 343 W HN 0.641 nan 8.180 nan 0.000 0.436 344 Q N 1.751 121.590 119.800 0.066 0.000 2.291 344 Q HA -0.064 4.246 4.340 -0.050 0.000 0.205 344 Q C 2.068 178.045 176.000 -0.039 0.000 0.970 344 Q CA 1.336 57.161 55.803 0.036 0.000 0.876 344 Q CB 0.002 28.756 28.738 0.027 0.000 0.935 344 Q HN 0.776 nan 8.270 nan 0.000 0.455 345 G N 1.135 109.790 108.800 -0.242 0.000 2.443 345 G HA2 -0.155 3.775 3.960 -0.050 0.000 0.219 345 G HA3 -0.155 3.775 3.960 -0.050 0.000 0.219 345 G C 0.728 175.285 174.900 -0.571 0.000 1.131 345 G CA -0.051 44.724 45.100 -0.541 0.000 0.775 345 G HN 0.224 nan 8.290 nan 0.000 0.547 346 M N 0.866 120.211 119.600 -0.425 0.000 2.120 346 M HA 0.475 4.925 4.480 -0.050 0.000 0.354 346 M C 0.347 176.618 176.300 -0.049 0.000 1.287 346 M CA -0.020 55.218 55.300 -0.104 0.000 1.103 346 M CB 0.788 33.467 32.600 0.131 0.000 1.623 346 M HN 0.076 nan 8.290 nan 0.000 0.471 347 I N 1.778 122.303 120.570 -0.075 0.000 4.624 347 I HA 0.076 4.216 4.170 -0.050 0.000 0.327 347 I C 0.863 176.871 176.117 -0.182 0.000 1.295 347 I CA -0.200 61.011 61.300 -0.147 0.000 1.267 347 I CB 0.107 38.065 38.000 -0.071 0.000 1.249 347 I HN 0.552 nan 8.210 nan 0.000 0.440 348 D N 2.117 122.454 120.400 -0.105 0.000 2.144 348 D HA 0.028 4.638 4.640 -0.050 0.000 0.199 348 D C 1.175 177.360 176.300 -0.192 0.000 0.984 348 D CA 1.360 55.295 54.000 -0.108 0.000 0.834 348 D CB -0.081 40.705 40.800 -0.024 0.000 0.955 348 D HN 0.435 nan 8.370 nan 0.000 0.465 349 G N -1.893 106.782 108.800 -0.208 0.000 2.561 349 G HA2 0.206 4.136 3.960 -0.050 0.000 0.310 349 G HA3 0.206 4.136 3.960 -0.050 0.000 0.310 349 G C -0.761 174.016 174.900 -0.205 0.000 1.292 349 G CA -0.589 44.339 45.100 -0.286 0.000 0.811 349 G HN -0.083 nan 8.290 nan 0.000 0.482 350 W N -0.224 120.883 121.300 -0.321 0.000 2.494 350 W HA 0.299 4.931 4.660 -0.047 0.000 0.286 350 W C 0.234 176.436 176.519 -0.530 0.000 1.218 350 W CA 0.617 57.660 57.345 -0.503 0.000 1.313 350 W CB -0.410 28.496 29.460 -0.923 0.000 1.105 350 W HN 0.366 nan 8.180 nan 0.000 0.561 351 Y N -1.179 119.276 120.300 0.259 0.000 2.581 351 Y HA 0.759 5.279 4.550 -0.051 0.000 0.345 351 Y C 0.647 176.557 175.900 0.017 0.000 1.036 351 Y CA -0.876 57.283 58.100 0.099 0.000 1.042 351 Y CB 1.311 39.802 38.460 0.052 0.000 1.289 351 Y HN -0.122 nan 8.280 nan 0.000 0.471 352 G N -0.203 108.640 108.800 0.072 0.000 2.335 352 G HA2 0.418 4.348 3.960 -0.050 0.000 0.291 352 G HA3 0.418 4.348 3.960 -0.050 0.000 0.291 352 G C -2.383 172.499 174.900 -0.031 0.000 1.261 352 G CA -0.981 44.066 45.100 -0.088 0.000 0.871 352 G HN 0.459 nan 8.290 nan 0.000 0.491 353 Y N -1.736 118.871 120.300 0.511 0.000 2.650 353 Y HA 0.768 5.289 4.550 -0.049 0.000 0.331 353 Y C 1.051 177.258 175.900 0.512 0.000 1.082 353 Y CA -0.464 57.965 58.100 0.549 0.000 1.171 353 Y CB 1.925 40.608 38.460 0.372 0.000 1.326 353 Y HN 0.803 nan 8.280 nan 0.000 0.513 354 H N -0.700 118.597 119.070 0.379 0.000 2.329 354 H HA 0.146 4.672 4.556 -0.050 0.000 0.285 354 H C -0.703 174.562 175.328 -0.105 0.000 1.062 354 H CA 1.322 57.315 56.048 -0.093 0.000 1.511 354 H CB 0.355 29.837 29.762 -0.466 0.000 1.471 354 H HN 0.701 nan 8.280 nan 0.000 0.613 355 H N -0.212 118.900 119.070 0.070 0.000 4.103 355 H HA -0.150 4.376 4.556 -0.050 0.000 0.284 355 H C -1.515 173.751 175.328 -0.103 0.000 0.687 355 H CA 0.576 56.633 56.048 0.015 0.000 0.806 355 H CB -1.550 28.204 29.762 -0.013 0.000 1.259 355 H HN 0.367 nan 8.280 nan 0.000 0.315 356 S N 3.894 119.623 115.700 0.048 0.000 2.474 356 S HA 0.447 4.887 4.470 -0.050 0.000 0.321 356 S C -0.332 174.310 174.600 0.069 0.000 1.080 356 S CA -0.604 57.587 58.200 -0.015 0.000 1.106 356 S CB 1.141 64.366 63.200 0.040 0.000 0.984 356 S HN 0.677 nan 8.310 nan 0.000 0.464 357 N N 1.596 120.329 118.700 0.055 0.000 2.701 357 N HA 0.392 5.102 4.740 -0.050 0.000 0.290 357 N C -0.429 175.093 175.510 0.020 0.000 1.338 357 N CA -0.721 52.365 53.050 0.061 0.000 0.799 357 N CB 1.539 40.089 38.487 0.105 0.000 1.491 357 N HN 0.644 nan 8.380 nan 0.000 0.540 358 D N -0.955 119.451 120.400 0.011 0.000 2.328 358 D HA 0.048 4.659 4.640 -0.050 0.000 0.221 358 D C 0.354 176.653 176.300 -0.000 0.000 1.072 358 D CA 0.726 54.728 54.000 0.003 0.000 0.850 358 D CB 0.022 40.825 40.800 0.004 0.000 0.922 358 D HN 0.464 nan 8.370 nan 0.000 0.516 359 Q N 0.002 119.804 119.800 0.004 0.000 2.247 359 Q HA 0.420 4.730 4.340 -0.050 0.000 0.211 359 Q C 0.385 176.388 176.000 0.005 0.000 0.861 359 Q CA 0.158 55.962 55.803 0.002 0.000 0.949 359 Q CB 1.395 30.132 28.738 -0.002 0.000 1.115 359 Q HN 0.310 nan 8.270 nan 0.000 0.507 360 G N 0.149 108.950 108.800 0.001 0.000 2.326 360 G HA2 -0.024 3.906 3.960 -0.050 0.000 0.413 360 G HA3 -0.024 3.906 3.960 -0.050 0.000 0.413 360 G C -0.962 173.884 174.900 -0.091 0.000 1.444 360 G CA -0.894 44.187 45.100 -0.032 0.000 1.002 360 G HN -0.022 nan 8.290 nan 0.000 0.649 361 S N -1.224 114.359 115.700 -0.195 0.000 2.707 361 S HA 0.954 5.394 4.470 -0.050 0.000 0.276 361 S C 0.686 174.931 174.600 -0.591 0.000 1.179 361 S CA 0.409 58.344 58.200 -0.443 0.000 0.992 361 S CB 1.445 64.441 63.200 -0.340 0.000 1.030 361 S HN 2.045 nan 8.310 nan 0.000 0.554 362 G N -0.409 107.764 108.800 -1.044 0.000 2.523 362 G HA2 0.542 4.472 3.960 -0.050 0.000 0.291 362 G HA3 0.542 4.472 3.960 -0.050 0.000 0.291 362 G C -2.381 171.973 174.900 -0.910 0.000 1.450 362 G CA -0.646 44.002 45.100 -0.753 0.000 0.790 362 G HN 0.523 nan 8.290 nan 0.000 0.496 363 Y N -0.576 119.611 120.300 -0.188 0.000 2.524 363 Y HA 0.729 5.249 4.550 -0.049 0.000 0.344 363 Y C 0.342 176.306 175.900 0.106 0.000 1.012 363 Y CA -0.322 57.776 58.100 -0.004 0.000 1.068 363 Y CB 2.940 41.442 38.460 0.069 0.000 1.249 363 Y HN 1.030 nan 8.280 nan 0.000 0.468 364 A N 1.520 124.579 122.820 0.397 0.000 2.512 364 A HA 0.656 4.946 4.320 -0.050 0.000 0.290 364 A C -1.119 176.668 177.584 0.339 0.000 1.041 364 A CA -0.358 51.867 52.037 0.315 0.000 0.911 364 A CB -0.142 19.033 19.000 0.292 0.000 1.407 364 A HN 0.935 nan 8.150 nan 0.000 0.398 365 A N 1.620 124.574 122.820 0.222 0.000 2.425 365 A HA 0.492 4.782 4.320 -0.050 0.000 0.242 365 A C 0.159 177.858 177.584 0.191 0.000 1.077 365 A CA 0.311 52.449 52.037 0.168 0.000 0.781 365 A CB 0.071 19.108 19.000 0.061 0.000 1.020 365 A HN 0.859 nan 8.150 nan 0.000 0.494 366 D N 0.998 121.494 120.400 0.160 0.000 2.422 366 D HA 0.204 4.814 4.640 -0.050 0.000 0.227 366 D C 1.156 177.551 176.300 0.157 0.000 1.190 366 D CA 0.067 54.194 54.000 0.211 0.000 0.905 366 D CB 0.331 41.222 40.800 0.151 0.000 1.034 366 D HN 0.492 nan 8.370 nan 0.000 0.507 367 K N 2.198 122.674 120.400 0.128 0.000 2.015 367 K HA -0.257 4.033 4.320 -0.050 0.000 0.216 367 K C 1.574 178.225 176.600 0.085 0.000 1.052 367 K CA 1.380 57.709 56.287 0.070 0.000 0.937 367 K CB 0.078 32.609 32.500 0.051 0.000 0.719 367 K HN 0.531 nan 8.250 nan 0.000 0.446 368 E N 0.454 120.720 120.200 0.110 0.000 2.085 368 E HA -0.190 4.131 4.350 -0.050 0.000 0.194 368 E C 2.081 178.767 176.600 0.143 0.000 0.994 368 E CA 1.709 58.176 56.400 0.111 0.000 0.801 368 E CB 0.060 29.825 29.700 0.107 0.000 0.743 368 E HN 0.342 nan 8.360 nan 0.000 0.453 369 S N -0.845 114.962 115.700 0.179 0.000 2.387 369 S HA -0.090 4.350 4.470 -0.050 0.000 0.226 369 S C 2.056 176.865 174.600 0.348 0.000 1.026 369 S CA 1.416 59.758 58.200 0.237 0.000 0.972 369 S CB -0.409 62.933 63.200 0.238 0.000 0.814 369 S HN 0.148 nan 8.310 nan 0.000 0.477 370 T N 1.472 116.189 114.554 0.272 0.000 2.915 370 T HA -0.013 4.307 4.350 -0.050 0.000 0.269 370 T C 1.868 176.653 174.700 0.142 0.000 1.071 370 T CA 1.477 63.678 62.100 0.170 0.000 1.132 370 T CB -0.330 68.498 68.868 -0.067 0.000 0.878 370 T HN 0.440 nan 8.240 nan 0.000 0.479 371 Q N 1.870 121.743 119.800 0.120 0.000 1.994 371 Q HA 0.054 4.364 4.340 -0.050 0.000 0.198 371 Q C 2.186 178.320 176.000 0.225 0.000 0.976 371 Q CA 1.602 57.476 55.803 0.119 0.000 0.828 371 Q CB -0.300 28.480 28.738 0.071 0.000 0.894 371 Q HN 0.394 nan 8.270 nan 0.000 0.432 372 K N -0.809 119.721 120.400 0.216 0.000 2.218 372 K HA -0.155 4.136 4.320 -0.050 0.000 0.205 372 K C 1.637 178.439 176.600 0.337 0.000 1.046 372 K CA 1.201 57.627 56.287 0.232 0.000 0.933 372 K CB -0.176 32.439 32.500 0.191 0.000 0.728 372 K HN 0.277 nan 8.250 nan 0.000 0.454 373 A N 0.414 123.494 122.820 0.433 0.000 1.861 373 A HA -0.063 4.227 4.320 -0.050 0.000 0.212 373 A C 1.891 179.903 177.584 0.713 0.000 1.199 373 A CA 0.723 53.129 52.037 0.615 0.000 0.613 373 A CB -0.740 18.676 19.000 0.694 0.000 0.846 373 A HN 0.450 nan 8.150 nan 0.000 0.446 374 F N 1.466 121.705 119.950 0.482 0.000 2.161 374 F HA -0.234 4.266 4.527 -0.046 0.000 0.300 374 F C 1.642 177.560 175.800 0.196 0.000 1.089 374 F CA 2.142 60.292 58.000 0.251 0.000 1.282 374 F CB -0.059 38.818 39.000 -0.204 0.000 1.010 374 F HN 0.238 nan 8.300 nan 0.000 0.485 375 D N 0.026 120.590 120.400 0.274 0.000 2.097 375 D HA -0.089 4.521 4.640 -0.050 0.000 0.197 375 D C 2.506 178.834 176.300 0.046 0.000 0.984 375 D CA 1.445 55.524 54.000 0.133 0.000 0.826 375 D CB -1.120 39.781 40.800 0.168 0.000 0.973 375 D HN 0.421 nan 8.370 nan 0.000 0.460 376 G N 1.455 110.327 108.800 0.119 0.000 2.480 376 G HA2 -0.214 3.716 3.960 -0.050 0.000 0.216 376 G HA3 -0.214 3.716 3.960 -0.050 0.000 0.216 376 G C 1.552 176.412 174.900 -0.066 0.000 1.200 376 G CA 0.258 45.365 45.100 0.011 0.000 0.782 376 G HN 0.171 nan 8.290 nan 0.000 0.554 377 I N 1.548 122.132 120.570 0.024 0.000 2.423 377 I HA -0.119 4.021 4.170 -0.050 0.000 0.254 377 I C 2.775 178.835 176.117 -0.096 0.000 1.151 377 I CA 1.310 62.602 61.300 -0.014 0.000 1.421 377 I CB -1.281 36.810 38.000 0.153 0.000 1.079 377 I HN 0.119 nan 8.210 nan 0.000 0.431 378 T N 1.017 115.464 114.554 -0.180 0.000 2.732 378 T HA -0.094 4.227 4.350 -0.050 0.000 0.261 378 T C 1.766 176.403 174.700 -0.106 0.000 1.040 378 T CA 1.126 63.102 62.100 -0.206 0.000 1.145 378 T CB -0.126 68.571 68.868 -0.286 0.000 0.866 378 T HN 0.296 nan 8.240 nan 0.000 0.427 379 N N 1.160 119.811 118.700 -0.083 0.000 2.094 379 N HA -0.126 4.584 4.740 -0.050 0.000 0.191 379 N C 1.827 177.298 175.510 -0.065 0.000 1.023 379 N CA 1.168 54.181 53.050 -0.061 0.000 0.857 379 N CB -0.262 38.192 38.487 -0.054 0.000 1.013 379 N HN 0.449 nan 8.380 nan 0.000 0.426 380 K N 1.141 121.489 120.400 -0.086 0.000 1.977 380 K HA -0.136 4.154 4.320 -0.050 0.000 0.218 380 K C 1.999 178.573 176.600 -0.043 0.000 1.051 380 K CA 1.689 57.930 56.287 -0.077 0.000 0.953 380 K CB -0.293 32.146 32.500 -0.101 0.000 0.727 380 K HN -0.126 nan 8.250 nan 0.000 0.445 381 V N 2.192 122.083 119.914 -0.038 0.000 2.231 381 V HA -0.342 3.748 4.120 -0.050 0.000 0.250 381 V C 2.237 178.323 176.094 -0.015 0.000 1.058 381 V CA 2.265 64.556 62.300 -0.015 0.000 1.022 381 V CB -0.866 30.949 31.823 -0.013 0.000 0.640 381 V HN 0.455 nan 8.190 nan 0.000 0.445 382 N N 0.094 118.777 118.700 -0.028 0.000 2.094 382 N HA -0.168 4.542 4.740 -0.050 0.000 0.191 382 N C 2.134 177.634 175.510 -0.018 0.000 1.023 382 N CA 1.927 54.963 53.050 -0.023 0.000 0.857 382 N CB -0.499 37.972 38.487 -0.027 0.000 1.013 382 N HN 0.448 nan 8.380 nan 0.000 0.426 383 S N 0.216 115.905 115.700 -0.019 0.000 2.353 383 S HA -0.072 4.368 4.470 -0.050 0.000 0.222 383 S C 2.211 176.813 174.600 0.003 0.000 1.035 383 S CA 0.878 59.071 58.200 -0.011 0.000 1.025 383 S CB -0.306 62.884 63.200 -0.017 0.000 0.902 383 S HN 0.105 nan 8.310 nan 0.000 0.440 384 V N 1.485 121.407 119.914 0.013 0.000 2.392 384 V HA -0.189 3.901 4.120 -0.050 0.000 0.249 384 V C 1.954 178.063 176.094 0.026 0.000 1.059 384 V CA 1.631 63.958 62.300 0.046 0.000 1.051 384 V CB -0.562 31.301 31.823 0.067 0.000 0.658 384 V HN 0.410 nan 8.190 nan 0.000 0.455 385 I N 0.187 120.757 120.570 -0.001 0.000 2.235 385 I HA -0.152 3.988 4.170 -0.050 0.000 0.241 385 I C 2.492 178.575 176.117 -0.057 0.000 1.085 385 I CA 1.533 62.811 61.300 -0.037 0.000 1.378 385 I CB -0.290 37.694 38.000 -0.026 0.000 1.076 385 I HN 0.436 nan 8.210 nan 0.000 0.415 386 E N 0.363 120.541 120.200 -0.036 0.000 2.489 386 E HA -0.066 4.254 4.350 -0.050 0.000 0.193 386 E C 1.325 177.907 176.600 -0.031 0.000 1.057 386 E CA 0.250 56.628 56.400 -0.037 0.000 0.866 386 E CB 0.051 29.735 29.700 -0.026 0.000 0.916 386 E HN 0.259 nan 8.360 nan 0.000 0.500 387 K N 0.577 120.964 120.400 -0.021 0.000 2.426 387 K HA 0.113 4.404 4.320 -0.050 0.000 0.193 387 K C 0.614 177.208 176.600 -0.010 0.000 1.028 387 K CA -0.056 56.228 56.287 -0.005 0.000 1.047 387 K CB -0.058 32.451 32.500 0.016 0.000 0.821 387 K HN 0.225 nan 8.250 nan 0.000 0.513 388 M N 2.534 122.100 119.600 -0.056 0.000 2.251 388 M HA 0.028 4.478 4.480 -0.050 0.000 0.346 388 M C -0.331 175.911 176.300 -0.095 0.000 1.499 388 M CA -0.472 54.763 55.300 -0.108 0.000 1.128 388 M CB -0.118 32.329 32.600 -0.256 0.000 1.809 388 M HN -0.151 nan 8.290 nan 0.000 0.464 389 N N 3.010 121.680 118.700 -0.050 0.000 2.497 389 N HA 0.234 4.944 4.740 -0.050 0.000 0.271 389 N C -1.361 174.099 175.510 -0.084 0.000 1.142 389 N CA 0.225 53.251 53.050 -0.040 0.000 0.965 389 N CB 0.649 39.142 38.487 0.009 0.000 1.077 389 N HN 0.700 nan 8.380 nan 0.000 0.462 390 T N 2.934 117.444 114.554 -0.074 0.000 2.965 390 T HA 0.313 4.633 4.350 -0.050 0.000 0.306 390 T C -0.820 173.855 174.700 -0.042 0.000 0.991 390 T CA -0.719 61.326 62.100 -0.091 0.000 1.001 390 T CB 0.211 69.008 68.868 -0.118 0.000 0.984 390 T HN 0.609 nan 8.240 nan 0.000 0.446 391 Q N 3.587 123.371 119.800 -0.026 0.000 2.576 391 Q HA 0.590 4.900 4.340 -0.050 0.000 0.249 391 Q C -0.902 175.135 176.000 0.062 0.000 1.041 391 Q CA -1.139 54.684 55.803 0.032 0.000 0.928 391 Q CB 1.538 30.303 28.738 0.046 0.000 1.302 391 Q HN 0.653 nan 8.270 nan 0.000 0.504 392 F N 0.058 119.982 119.950 -0.043 0.000 2.405 392 F HA 0.555 5.052 4.527 -0.049 0.000 0.355 392 F C -0.349 175.428 175.800 -0.037 0.000 1.121 392 F CA 0.033 58.006 58.000 -0.046 0.000 1.112 392 F CB 0.693 39.669 39.000 -0.041 0.000 1.126 392 F HN 0.798 nan 8.300 nan 0.000 0.481 393 E N 3.125 123.145 120.200 -0.301 0.000 2.433 393 E HA 0.740 5.060 4.350 -0.050 0.000 0.273 393 E C -0.759 175.663 176.600 -0.296 0.000 0.950 393 E CA -0.249 56.079 56.400 -0.120 0.000 0.796 393 E CB 1.397 31.067 29.700 -0.051 0.000 1.330 393 E HN 0.827 nan 8.360 nan 0.000 0.455 394 A N -0.875 121.890 122.820 -0.090 0.000 2.055 394 A HA 0.505 4.795 4.320 -0.050 0.000 0.205 394 A C 1.739 179.277 177.584 -0.076 0.000 1.235 394 A CA 1.808 53.788 52.037 -0.094 0.000 0.822 394 A CB -0.299 18.708 19.000 0.011 0.000 0.903 394 A HN 1.643 nan 8.150 nan 0.000 0.473 395 V N -0.927 118.974 119.914 -0.022 0.000 0.651 395 V HA -0.314 3.776 4.120 -0.050 0.000 0.092 395 V C 1.547 177.651 176.094 0.016 0.000 1.306 395 V CA 1.492 63.791 62.300 -0.001 0.000 3.223 395 V CB -2.268 29.532 31.823 -0.038 0.000 0.459 395 V HN 1.309 nan 8.190 nan 0.000 0.455 396 G N 2.125 110.917 108.800 -0.012 0.000 2.224 396 G HA2 0.335 4.265 3.960 -0.050 0.000 0.239 396 G HA3 0.335 4.265 3.960 -0.050 0.000 0.239 396 G C -0.454 174.450 174.900 0.007 0.000 1.240 396 G CA 1.072 46.173 45.100 0.002 0.000 0.896 396 G HN 0.779 nan 8.290 nan 0.000 0.496 397 K N 0.606 121.020 120.400 0.023 0.000 2.466 397 K HA 0.418 4.708 4.320 -0.050 0.000 0.260 397 K C -0.817 175.715 176.600 -0.113 0.000 1.011 397 K CA -0.811 55.447 56.287 -0.048 0.000 0.871 397 K CB 1.997 34.476 32.500 -0.035 0.000 1.404 397 K HN 0.446 nan 8.250 nan 0.000 0.450 398 E N 1.618 121.615 120.200 -0.338 0.000 2.176 398 E HA 0.397 4.717 4.350 -0.050 0.000 0.267 398 E C -1.202 175.065 176.600 -0.555 0.000 0.893 398 E CA -0.435 55.792 56.400 -0.289 0.000 0.761 398 E CB 1.337 30.912 29.700 -0.210 0.000 1.133 398 E HN 0.290 nan 8.360 nan 0.000 0.409 399 F N 0.352 120.320 119.950 0.030 0.000 2.591 399 F HA 0.194 4.691 4.527 -0.051 0.000 0.309 399 F C 0.922 176.752 175.800 0.050 0.000 1.098 399 F CA -0.748 57.273 58.000 0.037 0.000 0.937 399 F CB 1.750 40.767 39.000 0.030 0.000 1.250 399 F HN 0.347 nan 8.300 nan 0.000 0.447 400 S N 0.922 116.784 115.700 0.270 0.000 2.598 400 S HA 0.258 4.698 4.470 -0.050 0.000 0.267 400 S C 0.671 175.361 174.600 0.149 0.000 1.189 400 S CA -0.345 57.965 58.200 0.183 0.000 1.010 400 S CB 0.444 63.744 63.200 0.167 0.000 1.084 400 S HN 0.601 nan 8.310 nan 0.000 0.541 401 N N -0.033 118.734 118.700 0.111 0.000 2.415 401 N HA 0.208 4.918 4.740 -0.050 0.000 0.176 401 N C 0.927 176.475 175.510 0.063 0.000 1.042 401 N CA 0.452 53.550 53.050 0.079 0.000 0.902 401 N CB -0.522 38.005 38.487 0.066 0.000 0.986 401 N HN 0.505 nan 8.380 nan 0.000 0.447 402 L N 0.743 122.009 121.223 0.072 0.000 2.688 402 L HA 0.188 4.498 4.340 -0.050 0.000 0.234 402 L C 0.222 177.124 176.870 0.053 0.000 1.192 402 L CA 0.356 55.229 54.840 0.055 0.000 0.984 402 L CB 0.057 42.151 42.059 0.058 0.000 1.232 402 L HN -0.009 nan 8.230 nan 0.000 0.465 403 E N -0.679 119.556 120.200 0.060 0.000 2.876 403 E HA 0.123 4.443 4.350 -0.050 0.000 0.208 403 E C 1.182 177.737 176.600 -0.075 0.000 0.981 403 E CA -0.208 56.212 56.400 0.032 0.000 1.174 403 E CB 0.643 30.449 29.700 0.177 0.000 1.047 403 E HN 0.274 nan 8.360 nan 0.000 0.477 404 R N 0.612 121.085 120.500 -0.045 0.000 2.159 404 R HA -0.076 4.234 4.340 -0.050 0.000 0.237 404 R C 1.964 178.185 176.300 -0.130 0.000 1.131 404 R CA 1.193 57.249 56.100 -0.072 0.000 0.982 404 R CB 0.034 30.317 30.300 -0.029 0.000 0.868 404 R HN 0.085 nan 8.270 nan 0.000 0.453 405 R N -0.130 120.296 120.500 -0.124 0.000 2.062 405 R HA -0.066 4.244 4.340 -0.050 0.000 0.229 405 R C 2.122 178.285 176.300 -0.228 0.000 1.128 405 R CA 0.717 56.736 56.100 -0.136 0.000 0.960 405 R CB -0.388 29.860 30.300 -0.085 0.000 0.855 405 R HN 0.053 nan 8.270 nan 0.000 0.432 406 L N 1.872 122.911 121.223 -0.307 0.000 2.012 406 L HA -0.212 4.098 4.340 -0.050 0.000 0.210 406 L C 2.227 178.540 176.870 -0.928 0.000 1.073 406 L CA 1.843 56.383 54.840 -0.499 0.000 0.748 406 L CB -0.870 40.917 42.059 -0.453 0.000 0.891 406 L HN 0.227 nan 8.230 nan 0.000 0.431 407 E N -0.812 118.691 120.200 -1.162 0.000 2.070 407 E HA -0.299 4.021 4.350 -0.050 0.000 0.197 407 E C 2.105 178.497 176.600 -0.347 0.000 1.004 407 E CA 1.655 57.529 56.400 -0.876 0.000 0.805 407 E CB -0.296 29.184 29.700 -0.367 0.000 0.744 407 E HN 0.616 nan 8.360 nan 0.000 0.451 408 N N 0.382 118.936 118.700 -0.243 0.000 2.244 408 N HA -0.159 4.551 4.740 -0.050 0.000 0.183 408 N C 2.234 177.678 175.510 -0.110 0.000 1.016 408 N CA 0.549 53.522 53.050 -0.129 0.000 0.866 408 N CB -0.079 38.349 38.487 -0.098 0.000 0.980 408 N HN 0.279 nan 8.380 nan 0.000 0.430 409 L N 1.097 122.235 121.223 -0.142 0.000 2.046 409 L HA -0.202 4.108 4.340 -0.050 0.000 0.208 409 L C 2.199 179.037 176.870 -0.053 0.000 1.077 409 L CA 1.452 56.237 54.840 -0.092 0.000 0.747 409 L CB -0.496 41.506 42.059 -0.095 0.000 0.896 409 L HN 0.270 nan 8.230 nan 0.000 0.432 410 N N 0.125 118.789 118.700 -0.061 0.000 2.120 410 N HA -0.287 4.423 4.740 -0.050 0.000 0.188 410 N C 1.943 177.482 175.510 0.048 0.000 1.024 410 N CA 1.642 54.720 53.050 0.046 0.000 0.852 410 N CB -0.126 38.453 38.487 0.154 0.000 1.003 410 N HN 0.175 nan 8.380 nan 0.000 0.424 411 K N 0.649 121.056 120.400 0.012 0.000 2.026 411 K HA -0.220 4.070 4.320 -0.050 0.000 0.208 411 K C 1.961 178.565 176.600 0.007 0.000 1.048 411 K CA 1.381 57.680 56.287 0.020 0.000 0.929 411 K CB -0.201 32.302 32.500 0.004 0.000 0.713 411 K HN 0.070 nan 8.250 nan 0.000 0.439 412 K N 1.047 121.435 120.400 -0.020 0.000 2.113 412 K HA -0.159 4.131 4.320 -0.050 0.000 0.208 412 K C 2.127 178.695 176.600 -0.054 0.000 1.047 412 K CA 1.740 58.004 56.287 -0.038 0.000 0.928 412 K CB -0.197 32.272 32.500 -0.051 0.000 0.716 412 K HN 0.214 nan 8.250 nan 0.000 0.446 413 M N -0.087 119.491 119.600 -0.036 0.000 2.123 413 M HA -0.133 4.317 4.480 -0.050 0.000 0.263 413 M C 1.693 178.002 176.300 0.015 0.000 1.069 413 M CA 1.826 57.090 55.300 -0.059 0.000 1.133 413 M CB -0.090 32.523 32.600 0.022 0.000 1.356 413 M HN 0.125 nan 8.290 nan 0.000 0.415 414 E N 0.964 121.229 120.200 0.109 0.000 2.110 414 E HA -0.188 4.132 4.350 -0.050 0.000 0.193 414 E C 1.452 178.154 176.600 0.170 0.000 0.988 414 E CA 1.643 58.157 56.400 0.190 0.000 0.804 414 E CB -0.162 29.627 29.700 0.148 0.000 0.745 414 E HN 0.496 nan 8.360 nan 0.000 0.458 415 D N -0.906 119.546 120.400 0.086 0.000 2.097 415 D HA -0.097 4.514 4.640 -0.050 0.000 0.195 415 D C 1.880 178.205 176.300 0.043 0.000 0.989 415 D CA 1.445 55.487 54.000 0.070 0.000 0.827 415 D CB -0.827 39.988 40.800 0.025 0.000 0.966 415 D HN 0.334 nan 8.370 nan 0.000 0.456 416 G N -0.037 108.728 108.800 -0.058 0.000 2.513 416 G HA2 -0.293 3.637 3.960 -0.050 0.000 0.219 416 G HA3 -0.293 3.637 3.960 -0.050 0.000 0.219 416 G C 1.600 176.429 174.900 -0.119 0.000 1.160 416 G CA 0.531 45.530 45.100 -0.167 0.000 0.767 416 G HN 0.274 nan 8.290 nan 0.000 0.571 417 F N -0.155 119.851 119.950 0.095 0.000 2.186 417 F HA 0.045 4.539 4.527 -0.056 0.000 0.299 417 F C 2.480 178.434 175.800 0.256 0.000 1.090 417 F CA 0.451 58.548 58.000 0.162 0.000 1.307 417 F CB -0.232 38.925 39.000 0.263 0.000 1.019 417 F HN 0.134 nan 8.300 nan 0.000 0.489 418 L N 0.629 122.088 121.223 0.393 0.000 1.990 418 L HA -0.285 4.025 4.340 -0.050 0.000 0.213 418 L C 1.895 178.894 176.870 0.214 0.000 1.072 418 L CA 2.040 57.066 54.840 0.310 0.000 0.755 418 L CB -0.836 41.367 42.059 0.241 0.000 0.889 418 L HN -0.013 nan 8.230 nan 0.000 0.432 419 D N -0.834 119.644 120.400 0.130 0.000 2.104 419 D HA -0.189 4.421 4.640 -0.050 0.000 0.194 419 D C 2.356 178.710 176.300 0.090 0.000 0.994 419 D CA 1.726 55.770 54.000 0.073 0.000 0.830 419 D CB -0.536 40.267 40.800 0.005 0.000 0.959 419 D HN 0.299 nan 8.370 nan 0.000 0.452 420 V N -0.143 119.810 119.914 0.064 0.000 2.295 420 V HA -0.227 3.863 4.120 -0.050 0.000 0.246 420 V C 2.157 178.253 176.094 0.003 0.000 1.049 420 V CA 1.553 63.844 62.300 -0.014 0.000 1.024 420 V CB -0.554 31.202 31.823 -0.112 0.000 0.648 420 V HN 0.297 nan 8.190 nan 0.000 0.447 421 W N -0.027 121.378 121.300 0.175 0.000 2.388 421 W HA -0.140 4.494 4.660 -0.045 0.000 0.294 421 W C 2.641 179.180 176.519 0.033 0.000 1.212 421 W CA 1.481 58.923 57.345 0.161 0.000 1.271 421 W CB -0.674 28.919 29.460 0.221 0.000 1.126 421 W HN 0.138 nan 8.180 nan 0.000 0.535 422 T N -0.457 114.234 114.554 0.228 0.000 2.674 422 T HA -0.318 4.002 4.350 -0.050 0.000 0.265 422 T C 1.361 176.083 174.700 0.036 0.000 1.039 422 T CA 1.606 63.739 62.100 0.055 0.000 1.150 422 T CB -0.978 67.910 68.868 0.033 0.000 0.864 422 T HN 0.120 nan 8.240 nan 0.000 0.427 423 Y N 2.736 123.020 120.300 -0.026 0.000 2.151 423 Y HA -0.236 4.303 4.550 -0.019 0.000 0.284 423 Y C 2.169 178.040 175.900 -0.048 0.000 1.166 423 Y CA 1.419 59.493 58.100 -0.044 0.000 1.163 423 Y CB -0.511 37.924 38.460 -0.042 0.000 0.974 423 Y HN 0.135 nan 8.280 nan 0.000 0.511 424 N N 0.051 118.752 118.700 0.002 0.000 2.080 424 N HA -0.133 4.577 4.740 -0.050 0.000 0.189 424 N C 2.064 177.506 175.510 -0.112 0.000 1.036 424 N CA 1.717 54.733 53.050 -0.055 0.000 0.846 424 N CB -1.048 37.464 38.487 0.041 0.000 1.015 424 N HN 0.446 nan 8.380 nan 0.000 0.423 425 A N 1.573 124.297 122.820 -0.159 0.000 1.908 425 A HA -0.175 4.115 4.320 -0.050 0.000 0.218 425 A C 2.052 179.440 177.584 -0.325 0.000 1.181 425 A CA 1.390 53.160 52.037 -0.446 0.000 0.627 425 A CB -0.472 17.780 19.000 -1.246 0.000 0.818 425 A HN 0.168 nan 8.150 nan 0.000 0.445 426 E N -0.338 119.696 120.200 -0.277 0.000 2.021 426 E HA -0.207 4.113 4.350 -0.050 0.000 0.200 426 E C 1.977 178.444 176.600 -0.222 0.000 1.015 426 E CA 1.320 57.584 56.400 -0.227 0.000 0.824 426 E CB -0.580 29.000 29.700 -0.201 0.000 0.762 426 E HN 0.450 nan 8.360 nan 0.000 0.454 427 L N 0.657 121.700 121.223 -0.299 0.000 2.131 427 L HA -0.153 4.157 4.340 -0.050 0.000 0.210 427 L C 2.461 179.233 176.870 -0.164 0.000 1.092 427 L CA 0.872 55.549 54.840 -0.271 0.000 0.759 427 L CB -0.978 40.834 42.059 -0.412 0.000 0.903 427 L HN 0.158 nan 8.230 nan 0.000 0.435 428 L N -0.983 120.159 121.223 -0.135 0.000 1.971 428 L HA -0.209 4.101 4.340 -0.050 0.000 0.215 428 L C 2.484 179.319 176.870 -0.057 0.000 1.072 428 L CA 1.766 56.569 54.840 -0.063 0.000 0.758 428 L CB -0.803 41.253 42.059 -0.004 0.000 0.889 428 L HN 0.041 nan 8.230 nan 0.000 0.433 429 V N -0.275 119.593 119.914 -0.076 0.000 2.252 429 V HA -0.358 3.732 4.120 -0.050 0.000 0.249 429 V C 2.664 178.722 176.094 -0.059 0.000 1.056 429 V CA 2.243 64.507 62.300 -0.060 0.000 1.022 429 V CB -0.630 31.147 31.823 -0.077 0.000 0.641 429 V HN 0.485 nan 8.190 nan 0.000 0.445 430 L N -1.224 119.950 121.223 -0.081 0.000 1.990 430 L HA -0.287 4.023 4.340 -0.050 0.000 0.213 430 L C 2.566 179.401 176.870 -0.059 0.000 1.072 430 L CA 2.165 56.961 54.840 -0.073 0.000 0.755 430 L CB -0.405 41.598 42.059 -0.093 0.000 0.889 430 L HN 0.347 nan 8.230 nan 0.000 0.432 431 M N -1.412 118.150 119.600 -0.064 0.000 2.099 431 M HA -0.157 4.293 4.480 -0.050 0.000 0.262 431 M C 2.083 178.362 176.300 -0.035 0.000 1.067 431 M CA 1.315 56.586 55.300 -0.049 0.000 1.124 431 M CB -0.436 32.134 32.600 -0.051 0.000 1.353 431 M HN 0.105 nan 8.290 nan 0.000 0.410 432 E N 0.601 120.781 120.200 -0.034 0.000 2.265 432 E HA -0.121 4.199 4.350 -0.050 0.000 0.196 432 E C 1.440 178.027 176.600 -0.021 0.000 0.996 432 E CA 0.905 57.288 56.400 -0.028 0.000 0.832 432 E CB -0.383 29.304 29.700 -0.022 0.000 0.756 432 E HN 0.459 nan 8.360 nan 0.000 0.491 433 N N 0.758 119.445 118.700 -0.021 0.000 2.290 433 N HA -0.116 4.594 4.740 -0.050 0.000 0.179 433 N C 1.669 177.175 175.510 -0.006 0.000 1.016 433 N CA 1.076 54.119 53.050 -0.011 0.000 0.871 433 N CB -0.061 38.416 38.487 -0.017 0.000 0.987 433 N HN 0.438 nan 8.380 nan 0.000 0.431 434 E N 0.667 120.859 120.200 -0.014 0.000 2.150 434 E HA -0.089 4.232 4.350 -0.050 0.000 0.193 434 E C 1.596 178.203 176.600 0.012 0.000 0.985 434 E CA 0.774 57.169 56.400 -0.009 0.000 0.814 434 E CB 0.038 29.727 29.700 -0.020 0.000 0.752 434 E HN 0.066 nan 8.360 nan 0.000 0.466 435 R N 0.603 121.108 120.500 0.009 0.000 2.066 435 R HA -0.029 4.281 4.340 -0.050 0.000 0.232 435 R C 2.401 178.731 176.300 0.050 0.000 1.131 435 R CA 1.805 57.919 56.100 0.024 0.000 0.955 435 R CB -1.066 29.227 30.300 -0.012 0.000 0.851 435 R HN 0.291 nan 8.270 nan 0.000 0.432 436 T N 2.623 117.194 114.554 0.028 0.000 2.652 436 T HA -0.075 4.245 4.350 -0.050 0.000 0.267 436 T C 2.094 176.864 174.700 0.117 0.000 1.039 436 T CA 1.170 63.300 62.100 0.051 0.000 1.153 436 T CB -0.262 68.629 68.868 0.038 0.000 0.863 436 T HN 0.112 nan 8.240 nan 0.000 0.428 437 L N 0.990 122.269 121.223 0.094 0.000 1.970 437 L HA -0.166 4.144 4.340 -0.050 0.000 0.212 437 L C 2.586 179.505 176.870 0.083 0.000 1.071 437 L CA 1.501 56.392 54.840 0.084 0.000 0.751 437 L CB -0.870 41.195 42.059 0.010 0.000 0.889 437 L HN 0.181 nan 8.230 nan 0.000 0.432 438 D N -0.097 120.361 120.400 0.098 0.000 2.149 438 D HA -0.249 4.361 4.640 -0.050 0.000 0.194 438 D C 1.860 178.272 176.300 0.186 0.000 1.001 438 D CA 1.332 55.439 54.000 0.178 0.000 0.849 438 D CB -0.359 40.563 40.800 0.203 0.000 0.939 438 D HN 0.188 nan 8.370 nan 0.000 0.449 439 F N 1.892 121.819 119.950 -0.037 0.000 2.043 439 F HA -0.283 4.215 4.527 -0.047 0.000 0.297 439 F C 2.487 178.155 175.800 -0.220 0.000 1.121 439 F CA 1.764 59.669 58.000 -0.157 0.000 1.199 439 F CB -0.658 38.211 39.000 -0.219 0.000 0.968 439 F HN 0.091 nan 8.300 nan 0.000 0.478 440 H N -0.393 118.524 119.070 -0.255 0.000 2.289 440 H HA -0.214 4.312 4.556 -0.050 0.000 0.296 440 H C 2.063 177.138 175.328 -0.421 0.000 1.091 440 H CA 2.019 57.849 56.048 -0.363 0.000 1.274 440 H CB -1.011 28.598 29.762 -0.257 0.000 1.364 440 H HN 0.355 nan 8.280 nan 0.000 0.490 441 D N 0.131 120.432 120.400 -0.164 0.000 2.126 441 D HA -0.180 4.430 4.640 -0.050 0.000 0.190 441 D C 2.491 178.621 176.300 -0.283 0.000 1.001 441 D CA 2.051 55.933 54.000 -0.196 0.000 0.841 441 D CB -0.219 40.575 40.800 -0.010 0.000 0.949 441 D HN 0.222 nan 8.370 nan 0.000 0.446 442 S N -0.444 114.999 115.700 -0.429 0.000 2.351 442 S HA -0.244 4.196 4.470 -0.050 0.000 0.220 442 S C 1.931 176.168 174.600 -0.604 0.000 1.035 442 S CA 1.739 59.421 58.200 -0.864 0.000 1.031 442 S CB -0.590 61.873 63.200 -1.227 0.000 0.928 442 S HN 0.272 nan 8.310 nan 0.000 0.433 443 N N 1.263 119.567 118.700 -0.660 0.000 2.049 443 N HA -0.121 4.589 4.740 -0.050 0.000 0.198 443 N C 1.830 176.945 175.510 -0.659 0.000 1.030 443 N CA 1.677 54.307 53.050 -0.701 0.000 0.870 443 N CB -1.283 36.632 38.487 -0.954 0.000 1.045 443 N HN 0.353 nan 8.380 nan 0.000 0.434 444 V N 1.368 120.861 119.914 -0.702 0.000 2.220 444 V HA -0.277 3.813 4.120 -0.050 0.000 0.246 444 V C 2.414 178.399 176.094 -0.181 0.000 1.049 444 V CA 2.046 64.089 62.300 -0.428 0.000 1.003 444 V CB -0.622 31.003 31.823 -0.330 0.000 0.634 444 V HN 0.344 nan 8.190 nan 0.000 0.444 445 K N 0.801 121.099 120.400 -0.170 0.000 2.127 445 K HA -0.237 4.053 4.320 -0.050 0.000 0.208 445 K C 1.782 178.425 176.600 0.071 0.000 1.047 445 K CA 2.121 58.417 56.287 0.016 0.000 0.927 445 K CB -0.425 32.089 32.500 0.024 0.000 0.716 445 K HN 0.469 nan 8.250 nan 0.000 0.450 446 N N 0.180 118.833 118.700 -0.077 0.000 2.216 446 N HA -0.112 4.598 4.740 -0.050 0.000 0.183 446 N C 1.549 177.076 175.510 0.028 0.000 1.017 446 N CA 1.070 54.100 53.050 -0.035 0.000 0.861 446 N CB -0.236 38.179 38.487 -0.119 0.000 0.986 446 N HN 0.181 nan 8.380 nan 0.000 0.428 447 L N 0.275 121.495 121.223 -0.005 0.000 2.056 447 L HA -0.116 4.194 4.340 -0.050 0.000 0.207 447 L C 2.151 179.130 176.870 0.181 0.000 1.078 447 L CA 1.426 56.300 54.840 0.057 0.000 0.749 447 L CB -0.878 41.165 42.059 -0.026 0.000 0.901 447 L HN 0.130 nan 8.230 nan 0.000 0.433 448 Y N 0.332 120.709 120.300 0.128 0.000 2.097 448 Y HA -0.295 4.226 4.550 -0.050 0.000 0.282 448 Y C 2.255 178.319 175.900 0.272 0.000 1.152 448 Y CA 2.199 60.462 58.100 0.272 0.000 1.136 448 Y CB -0.277 38.389 38.460 0.344 0.000 0.975 448 Y HN 0.278 nan 8.280 nan 0.000 0.498 449 D N 0.014 120.614 120.400 0.332 0.000 2.178 449 D HA -0.174 4.436 4.640 -0.050 0.000 0.201 449 D C 2.007 178.338 176.300 0.051 0.000 0.980 449 D CA 1.266 55.378 54.000 0.187 0.000 0.842 449 D CB -0.257 40.653 40.800 0.183 0.000 0.948 449 D HN 0.375 nan 8.370 nan 0.000 0.472 450 K N 0.229 120.664 120.400 0.058 0.000 2.217 450 K HA -0.056 4.234 4.320 -0.050 0.000 0.202 450 K C 1.716 178.302 176.600 -0.022 0.000 1.051 450 K CA 0.552 56.857 56.287 0.030 0.000 0.952 450 K CB 0.245 32.784 32.500 0.065 0.000 0.736 450 K HN -0.044 nan 8.250 nan 0.000 0.453 451 V N 0.875 120.758 119.914 -0.053 0.000 2.331 451 V HA -0.123 3.967 4.120 -0.050 0.000 0.242 451 V C 2.416 178.214 176.094 -0.494 0.000 1.034 451 V CA 1.573 63.751 62.300 -0.204 0.000 1.027 451 V CB -0.447 31.324 31.823 -0.085 0.000 0.667 451 V HN 0.370 nan 8.190 nan 0.000 0.457 452 R N -0.104 120.058 120.500 -0.564 0.000 2.117 452 R HA -0.212 4.098 4.340 -0.050 0.000 0.243 452 R C 2.213 178.320 176.300 -0.322 0.000 1.143 452 R CA 2.050 57.780 56.100 -0.617 0.000 0.968 452 R CB -0.253 29.930 30.300 -0.196 0.000 0.863 452 R HN 0.418 nan 8.270 nan 0.000 0.444 453 M N -0.145 119.349 119.600 -0.177 0.000 2.254 453 M HA -0.141 4.309 4.480 -0.050 0.000 0.265 453 M C 2.241 178.484 176.300 -0.095 0.000 1.066 453 M CA 1.486 56.727 55.300 -0.097 0.000 1.123 453 M CB -0.064 32.509 32.600 -0.044 0.000 1.388 453 M HN 0.293 nan 8.290 nan 0.000 0.425 454 Q N 0.421 120.149 119.800 -0.120 0.000 1.994 454 Q HA -0.060 4.250 4.340 -0.050 0.000 0.198 454 Q C 2.151 178.163 176.000 0.020 0.000 0.976 454 Q CA 1.162 56.945 55.803 -0.033 0.000 0.828 454 Q CB -0.093 28.616 28.738 -0.049 0.000 0.894 454 Q HN 0.500 nan 8.270 nan 0.000 0.432 455 L N 0.084 121.150 121.223 -0.261 0.000 2.042 455 L HA -0.230 4.080 4.340 -0.050 0.000 0.210 455 L C 1.414 178.337 176.870 0.088 0.000 1.076 455 L CA 0.973 55.657 54.840 -0.261 0.000 0.749 455 L CB -0.504 41.141 42.059 -0.690 0.000 0.893 455 L HN 0.324 nan 8.230 nan 0.000 0.432 456 R N -0.475 120.013 120.500 -0.019 0.000 3.950 456 R HA -0.357 3.953 4.340 -0.050 0.000 0.351 456 R C 1.337 177.739 176.300 0.171 0.000 0.245 456 R CA 2.197 58.357 56.100 0.101 0.000 1.155 456 R CB -1.499 28.924 30.300 0.205 0.000 0.980 456 R HN 0.255 nan 8.270 nan 0.000 0.569 457 D N 0.488 121.109 120.400 0.368 0.000 2.277 457 D HA 0.035 4.645 4.640 -0.050 0.000 0.208 457 D C 1.044 177.559 176.300 0.359 0.000 0.962 457 D CA 1.223 55.435 54.000 0.353 0.000 0.865 457 D CB -0.151 40.934 40.800 0.475 0.000 0.939 457 D HN 0.405 nan 8.370 nan 0.000 0.510 458 N N -0.462 118.432 118.700 0.324 0.000 2.314 458 N HA 0.081 4.791 4.740 -0.050 0.000 0.200 458 N C -0.577 174.952 175.510 0.032 0.000 1.135 458 N CA -0.155 53.112 53.050 0.362 0.000 0.835 458 N CB 1.149 39.919 38.487 0.471 0.000 0.989 458 N HN 0.018 nan 8.380 nan 0.000 0.478 459 V N -2.503 117.273 119.914 -0.231 0.000 2.971 459 V HA 0.384 4.474 4.120 -0.050 0.000 0.309 459 V C -0.542 175.224 176.094 -0.547 0.000 1.130 459 V CA -1.371 60.549 62.300 -0.633 0.000 0.964 459 V CB 2.161 33.602 31.823 -0.637 0.000 1.029 459 V HN -0.082 nan 8.190 nan 0.000 0.427 460 K N 1.875 121.857 120.400 -0.698 0.000 2.298 460 K HA 0.283 4.573 4.320 -0.050 0.000 0.280 460 K C -0.094 176.470 176.600 -0.061 0.000 1.032 460 K CA -0.174 55.968 56.287 -0.242 0.000 0.958 460 K CB 0.943 33.350 32.500 -0.155 0.000 0.978 460 K HN 0.981 nan 8.250 nan 0.000 0.472 461 E N 5.605 125.831 120.200 0.044 0.000 1.986 461 E HA 0.054 4.374 4.350 -0.050 0.000 0.264 461 E C 0.846 177.447 176.600 0.002 0.000 1.023 461 E CA -0.207 56.251 56.400 0.097 0.000 0.834 461 E CB 0.322 30.118 29.700 0.161 0.000 1.111 461 E HN 0.674 nan 8.360 nan 0.000 0.417 462 L N 2.935 124.127 121.223 -0.051 0.000 1.990 462 L HA -0.140 4.170 4.340 -0.050 0.000 0.213 462 L C 1.677 178.524 176.870 -0.039 0.000 1.072 462 L CA 1.649 56.465 54.840 -0.040 0.000 0.755 462 L CB -0.351 41.681 42.059 -0.044 0.000 0.889 462 L HN 0.876 nan 8.230 nan 0.000 0.432 463 G N -0.851 107.908 108.800 -0.068 0.000 2.229 463 G HA2 -0.218 3.712 3.960 -0.050 0.000 0.189 463 G HA3 -0.218 3.712 3.960 -0.050 0.000 0.189 463 G C 0.394 175.291 174.900 -0.005 0.000 1.000 463 G CA 0.275 45.328 45.100 -0.080 0.000 0.663 463 G HN 0.473 nan 8.290 nan 0.000 0.493 464 N N 0.711 119.433 118.700 0.036 0.000 2.270 464 N HA 0.440 5.150 4.740 -0.050 0.000 0.198 464 N C 1.533 177.148 175.510 0.174 0.000 1.117 464 N CA 0.750 53.864 53.050 0.107 0.000 0.845 464 N CB 0.328 38.856 38.487 0.069 0.000 0.980 464 N HN 1.580 nan 8.380 nan 0.000 0.486 465 G N -1.329 107.581 108.800 0.183 0.000 2.163 465 G HA2 -0.220 3.710 3.960 -0.050 0.000 0.213 465 G HA3 -0.220 3.710 3.960 -0.050 0.000 0.213 465 G C -0.253 174.754 174.900 0.179 0.000 0.991 465 G CA -0.012 45.294 45.100 0.344 0.000 0.653 465 G HN 0.455 nan 8.290 nan 0.000 0.518 466 c N -0.294 118.257 118.600 -0.082 0.000 2.470 466 c HA 0.880 5.420 4.570 -0.050 0.000 0.341 466 c C -0.233 173.554 174.090 -0.506 0.000 1.190 466 c CA -0.694 55.531 56.329 -0.174 0.000 1.904 466 c CB 0.926 43.439 42.510 0.005 0.000 2.354 466 c HN 0.317 nan 8.230 nan 0.000 0.509 467 F N 1.018 120.958 119.950 -0.017 0.000 2.507 467 F HA 0.394 4.890 4.527 -0.050 0.000 0.328 467 F C 0.154 175.794 175.800 -0.268 0.000 1.136 467 F CA -0.425 57.449 58.000 -0.210 0.000 0.930 467 F CB 1.062 39.825 39.000 -0.394 0.000 1.166 467 F HN 0.525 nan 8.300 nan 0.000 0.436 468 E N 3.659 123.796 120.200 -0.106 0.000 2.081 468 E HA 0.314 4.634 4.350 -0.050 0.000 0.281 468 E C -1.065 175.362 176.600 -0.287 0.000 0.986 468 E CA -0.620 55.714 56.400 -0.111 0.000 0.796 468 E CB 0.607 30.268 29.700 -0.064 0.000 1.085 468 E HN 0.382 nan 8.360 nan 0.000 0.398 469 F N 3.593 123.431 119.950 -0.187 0.000 2.543 469 F HA 0.020 4.517 4.527 -0.050 0.000 0.375 469 F C 0.940 176.596 175.800 -0.240 0.000 1.075 469 F CA 0.299 58.112 58.000 -0.311 0.000 1.225 469 F CB 0.321 39.122 39.000 -0.332 0.000 1.099 469 F HN 0.676 nan 8.300 nan 0.000 0.561 470 Y N 0.931 121.258 120.300 0.044 0.000 2.109 470 Y HA -0.188 4.332 4.550 -0.050 0.000 0.285 470 Y C 1.477 177.434 175.900 0.094 0.000 1.131 470 Y CA 0.827 58.970 58.100 0.072 0.000 1.121 470 Y CB -0.500 38.015 38.460 0.092 0.000 0.987 470 Y HN 0.575 nan 8.280 nan 0.000 0.495 471 H N 0.134 119.415 119.070 0.351 0.000 2.671 471 H HA 0.274 4.801 4.556 -0.050 0.000 0.372 471 H C -0.540 174.876 175.328 0.147 0.000 1.227 471 H CA -1.078 55.095 56.048 0.209 0.000 1.426 471 H CB 0.356 30.217 29.762 0.165 0.000 1.480 471 H HN -0.088 nan 8.280 nan 0.000 0.611 472 K N 1.030 121.571 120.400 0.235 0.000 2.298 472 K HA 0.252 4.542 4.320 -0.050 0.000 0.280 472 K C -1.041 175.606 176.600 0.078 0.000 1.032 472 K CA -0.481 55.861 56.287 0.091 0.000 0.958 472 K CB 0.844 33.381 32.500 0.062 0.000 0.978 472 K HN 0.633 nan 8.250 nan 0.000 0.472 473 c N 5.413 123.921 118.600 -0.153 0.000 2.816 473 c HA 0.160 4.700 4.570 -0.050 0.000 0.255 473 c C -0.321 173.634 174.090 -0.225 0.000 1.141 473 c CA -1.017 55.131 56.329 -0.301 0.000 1.554 473 c CB -1.561 40.333 42.510 -1.028 0.000 1.778 473 c HN 0.896 nan 8.230 nan 0.000 0.429 474 D N 1.870 122.197 120.400 -0.122 0.000 2.349 474 D HA 0.052 4.662 4.640 -0.050 0.000 0.239 474 D C 0.940 177.157 176.300 -0.139 0.000 1.315 474 D CA 0.022 53.960 54.000 -0.103 0.000 0.937 474 D CB 0.715 41.475 40.800 -0.065 0.000 1.133 474 D HN 0.334 nan 8.370 nan 0.000 0.489 475 D N -0.479 119.846 120.400 -0.125 0.000 2.126 475 D HA -0.187 4.423 4.640 -0.050 0.000 0.190 475 D C 1.865 178.080 176.300 -0.143 0.000 1.001 475 D CA 1.441 55.345 54.000 -0.159 0.000 0.841 475 D CB -0.166 40.569 40.800 -0.108 0.000 0.949 475 D HN 0.451 nan 8.370 nan 0.000 0.446 476 E N 0.315 120.458 120.200 -0.096 0.000 2.033 476 E HA -0.219 4.101 4.350 -0.050 0.000 0.199 476 E C 2.439 178.996 176.600 -0.072 0.000 1.011 476 E CA 0.871 57.227 56.400 -0.074 0.000 0.815 476 E CB -1.198 28.469 29.700 -0.055 0.000 0.755 476 E HN 0.390 nan 8.360 nan 0.000 0.451 477 c N 1.359 119.915 118.600 -0.072 0.000 2.376 477 c HA -0.214 4.326 4.570 -0.050 0.000 0.275 477 c C 2.708 176.766 174.090 -0.053 0.000 1.200 477 c CA 1.369 57.678 56.329 -0.034 0.000 1.756 477 c CB -0.945 41.535 42.510 -0.050 0.000 2.050 477 c HN 0.356 nan 8.230 nan 0.000 0.460 478 M N 1.359 120.859 119.600 -0.168 0.000 2.110 478 M HA -0.152 4.298 4.480 -0.050 0.000 0.257 478 M C 1.805 178.002 176.300 -0.172 0.000 1.071 478 M CA 1.978 57.149 55.300 -0.215 0.000 1.096 478 M CB -2.015 30.352 32.600 -0.388 0.000 1.300 478 M HN 0.502 nan 8.290 nan 0.000 0.411 479 N N 0.599 119.205 118.700 -0.158 0.000 2.192 479 N HA -0.129 4.581 4.740 -0.050 0.000 0.188 479 N C 1.778 177.251 175.510 -0.062 0.000 1.013 479 N CA 1.792 54.774 53.050 -0.114 0.000 0.863 479 N CB -0.568 37.869 38.487 -0.084 0.000 0.990 479 N HN 0.539 nan 8.380 nan 0.000 0.430 480 S N -0.435 115.255 115.700 -0.017 0.000 2.402 480 S HA -0.031 4.409 4.470 -0.050 0.000 0.229 480 S C 2.063 176.702 174.600 0.064 0.000 1.021 480 S CA 0.777 59.006 58.200 0.048 0.000 0.974 480 S CB -0.573 62.689 63.200 0.104 0.000 0.800 480 S HN 0.039 nan 8.310 nan 0.000 0.484 481 V N 2.363 122.287 119.914 0.017 0.000 2.427 481 V HA -0.121 3.969 4.120 -0.050 0.000 0.248 481 V C 2.560 178.575 176.094 -0.131 0.000 1.051 481 V CA 2.048 64.306 62.300 -0.069 0.000 1.048 481 V CB -0.616 31.142 31.823 -0.109 0.000 0.666 481 V HN 0.557 nan 8.190 nan 0.000 0.456 482 K N -0.423 119.842 120.400 -0.225 0.000 2.243 482 K HA -0.028 4.262 4.320 -0.050 0.000 0.201 482 K C 1.970 178.551 176.600 -0.032 0.000 1.051 482 K CA 0.660 56.786 56.287 -0.267 0.000 0.970 482 K CB -0.226 31.997 32.500 -0.463 0.000 0.755 482 K HN 0.319 nan 8.250 nan 0.000 0.465 483 N N 0.523 119.210 118.700 -0.021 0.000 1.997 483 N HA -0.162 4.548 4.740 -0.050 0.000 0.198 483 N C 1.425 176.960 175.510 0.043 0.000 1.063 483 N CA 2.291 55.353 53.050 0.021 0.000 0.860 483 N CB -0.231 38.267 38.487 0.019 0.000 1.063 483 N HN 0.416 nan 8.380 nan 0.000 0.424 484 G N -3.411 105.418 108.800 0.047 0.000 2.370 484 G HA2 -0.157 3.773 3.960 -0.050 0.000 0.174 484 G HA3 -0.157 3.773 3.960 -0.050 0.000 0.174 484 G C 0.805 175.745 174.900 0.066 0.000 1.002 484 G CA 0.590 45.724 45.100 0.056 0.000 0.730 484 G HN 0.414 nan 8.290 nan 0.000 0.497 485 T N -0.350 114.247 114.554 0.072 0.000 3.407 485 T HA 0.328 4.648 4.350 -0.050 0.000 0.204 485 T C 0.656 175.448 174.700 0.154 0.000 0.879 485 T CA 1.133 63.279 62.100 0.076 0.000 2.438 485 T CB -0.338 68.560 68.868 0.050 0.000 1.594 485 T HN 1.306 nan 8.240 nan 0.000 0.353 486 Y N 2.421 122.726 120.300 0.007 0.000 2.542 486 Y HA -0.179 4.342 4.550 -0.049 0.000 0.040 486 Y C -0.519 175.413 175.900 0.053 0.000 1.731 486 Y CA 0.555 58.675 58.100 0.033 0.000 1.392 486 Y CB -0.410 38.087 38.460 0.062 0.000 2.039 486 Y HN 0.693 nan 8.280 nan 0.000 0.260 487 D N 5.243 125.273 120.400 -0.618 0.000 2.602 487 D HA 0.223 4.833 4.640 -0.050 0.000 0.215 487 D C -0.826 175.217 176.300 -0.427 0.000 1.148 487 D CA 0.324 54.103 54.000 -0.369 0.000 0.764 487 D CB 0.130 40.862 40.800 -0.114 0.000 2.364 487 D HN 0.763 nan 8.370 nan 0.000 0.484 488 Y N 2.026 122.013 120.300 -0.522 0.000 2.723 488 Y HA 0.118 4.639 4.550 -0.050 0.000 0.308 488 Y C -2.576 173.003 175.900 -0.534 0.000 0.879 488 Y CA 0.507 58.312 58.100 -0.491 0.000 1.028 488 Y CB -0.800 37.483 38.460 -0.296 0.000 1.347 488 Y HN 0.270 nan 8.280 nan 0.000 0.524 489 P HA 0.131 nan 4.420 nan 0.000 0.249 489 P C -1.214 175.845 177.300 -0.402 0.000 1.140 489 P CA 2.048 64.883 63.100 -0.442 0.000 0.803 489 P CB -0.280 31.305 31.700 -0.192 0.000 0.745 490 K N 3.280 123.466 120.400 -0.356 0.000 1.698 490 K HA -0.065 4.226 4.320 -0.050 0.000 1.048 490 K C -0.918 175.588 176.600 -0.156 0.000 0.730 490 K CA -0.004 56.181 56.287 -0.170 0.000 0.863 490 K CB -2.419 29.922 32.500 -0.266 0.000 3.467 490 K HN 0.462 nan 8.250 nan 0.000 0.113 491 Y N 0.847 121.040 120.300 -0.179 0.000 4.848 491 Y HA -0.178 4.342 4.550 -0.050 0.000 0.256 491 Y C -0.133 175.734 175.900 -0.054 0.000 1.122 491 Y CA 0.331 58.361 58.100 -0.116 0.000 2.137 491 Y CB -0.844 37.531 38.460 -0.142 0.000 1.558 491 Y HN 0.873 nan 8.280 nan 0.000 0.723 492 E N 0.236 120.462 120.200 0.044 0.000 2.560 492 E HA -0.110 4.210 4.350 -0.050 0.000 0.158 492 E C -0.454 176.275 176.600 0.216 0.000 1.709 492 E CA 1.530 57.989 56.400 0.099 0.000 0.653 492 E CB -0.724 29.020 29.700 0.073 0.000 1.090 492 E HN 0.689 nan 8.360 nan 0.000 0.355 493 E N 1.480 121.800 120.200 0.199 0.000 2.431 493 E HA 0.497 4.817 4.350 -0.050 0.000 0.287 493 E C 0.187 176.746 176.600 -0.069 0.000 1.032 493 E CA 0.238 56.661 56.400 0.038 0.000 0.839 493 E CB 0.895 30.622 29.700 0.045 0.000 1.218 493 E HN 0.290 nan 8.360 nan 0.000 0.424 494 E N -0.387 119.714 120.200 -0.166 0.000 3.073 494 E HA -0.151 4.169 4.350 -0.050 0.000 0.365 494 E C 0.847 177.379 176.600 -0.115 0.000 1.400 494 E CA 1.922 58.235 56.400 -0.145 0.000 1.267 494 E CB -1.674 27.931 29.700 -0.158 0.000 1.638 494 E HN 0.950 nan 8.360 nan 0.000 0.500 495 S N 0.000 115.657 115.700 -0.071 0.000 2.498 495 S HA 0.000 4.440 4.470 -0.050 0.000 0.327 495 S CA 0.000 58.171 58.200 -0.048 0.000 1.107 495 S CB 0.000 63.181 63.200 -0.032 0.000 0.593 495 S HN 0.000 nan 8.310 nan 0.000 0.517