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 2go3_1_A DATA FIRST_RESID 2 DATA SEQUENCE GLEKTVKEKL SFEGVGIHTG EYSKLIIHPE KEGTGIRFFK NGVYIPARHE DATA SEQUENCE FVVHTNHSTD LGXXXXXFKG QRIKTVEHIL SVLHLLEITN VTIEVIGNEI DATA SEQUENCE PILDGSGWEF YEAIRKNXIL NQNREIDYFV VEEPIIVEDE GRLIKAEPSD DATA SEQUENCE TLEVTYEGEF KNXXXFLGRQ KFTFXXXVEG NEEEIVLART FAFDWEIEHI DATA SEQUENCE KKVGLGKGGS LKNTLVLGKD KVYNPEGLRY ENEPVRHKVF DLIGDLYLLG DATA SEQUENCE SPVKGKFYSF RGGHSLNVKL VKELAKKQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.970 174.900 0.117 0.000 0.946 2 G CA 0.000 45.224 45.100 0.207 0.000 0.502 3 L N 0.992 122.259 121.223 0.074 0.000 2.418 3 L HA 0.364 4.704 4.340 -0.000 0.000 0.265 3 L C 0.990 177.868 176.870 0.014 0.000 1.143 3 L CA -0.738 54.123 54.840 0.036 0.000 0.809 3 L CB 0.855 42.934 42.059 0.033 0.000 1.124 3 L HN 0.533 nan 8.230 nan 0.000 0.456 4 E N 1.729 121.925 120.200 -0.007 0.000 2.422 4 E HA 0.167 4.517 4.350 -0.000 0.000 0.260 4 E C -0.858 175.743 176.600 0.003 0.000 1.108 4 E CA 0.161 56.552 56.400 -0.015 0.000 0.943 4 E CB 0.751 30.436 29.700 -0.024 0.000 0.961 4 E HN 0.401 nan 8.360 nan 0.000 0.443 5 K N 0.276 120.680 120.400 0.008 0.000 2.512 5 K HA 0.480 4.800 4.320 -0.000 0.000 0.263 5 K C -0.575 176.030 176.600 0.008 0.000 0.966 5 K CA -0.590 55.704 56.287 0.012 0.000 0.851 5 K CB 2.385 34.900 32.500 0.024 0.000 1.395 5 K HN 0.378 nan 8.250 nan 0.000 0.440 6 T N -0.657 113.899 114.554 0.004 0.000 2.654 6 T HA 0.558 4.907 4.350 -0.000 0.000 0.289 6 T C -1.438 173.262 174.700 -0.001 0.000 1.062 6 T CA -0.672 61.427 62.100 -0.001 0.000 1.041 6 T CB 1.269 70.133 68.868 -0.006 0.000 1.417 6 T HN 0.398 nan 8.240 nan 0.000 0.510 7 V N 1.671 121.583 119.914 -0.004 0.000 2.617 7 V HA 0.605 4.725 4.120 -0.000 0.000 0.298 7 V C 1.447 177.535 176.094 -0.009 0.000 1.048 7 V CA -0.481 61.814 62.300 -0.008 0.000 0.964 7 V CB 1.311 33.128 31.823 -0.011 0.000 1.004 7 V HN 1.007 nan 8.190 nan 0.000 0.466 8 K N 2.137 122.530 120.400 -0.013 0.000 2.097 8 K HA -0.060 4.260 4.320 -0.000 0.000 0.206 8 K C 0.643 177.234 176.600 -0.014 0.000 1.049 8 K CA 1.815 58.094 56.287 -0.012 0.000 0.933 8 K CB 0.215 32.707 32.500 -0.015 0.000 0.717 8 K HN 1.001 nan 8.250 nan 0.000 0.442 9 E N -0.007 120.178 120.200 -0.025 0.000 2.413 9 E HA 0.136 4.485 4.350 -0.000 0.000 0.277 9 E C -1.578 174.983 176.600 -0.065 0.000 0.958 9 E CA -1.234 55.146 56.400 -0.033 0.000 0.779 9 E CB 0.857 30.535 29.700 -0.037 0.000 1.278 9 E HN 0.086 nan 8.360 nan 0.000 0.456 10 K N 1.984 122.324 120.400 -0.100 0.000 2.436 10 K HA 0.228 4.548 4.320 -0.000 0.000 0.275 10 K C -0.706 175.776 176.600 -0.198 0.000 0.999 10 K CA -0.071 56.084 56.287 -0.220 0.000 0.980 10 K CB 0.375 32.617 32.500 -0.431 0.000 0.919 10 K HN 0.446 nan 8.250 nan 0.000 0.484 11 L N 2.183 123.285 121.223 -0.202 0.000 2.386 11 L HA 0.366 4.706 4.340 -0.000 0.000 0.271 11 L C -0.503 176.167 176.870 -0.334 0.000 0.993 11 L CA -0.849 53.840 54.840 -0.252 0.000 0.819 11 L CB 2.220 44.198 42.059 -0.135 0.000 1.294 11 L HN 0.984 nan 8.230 nan 0.000 0.414 12 S N 1.021 116.399 115.700 -0.538 0.000 2.568 12 S HA 0.876 5.346 4.470 -0.000 0.000 0.293 12 S C -1.052 173.104 174.600 -0.740 0.000 1.089 12 S CA -0.678 57.275 58.200 -0.412 0.000 0.945 12 S CB 1.899 64.994 63.200 -0.176 0.000 1.077 12 S HN 0.317 nan 8.310 nan 0.000 0.485 13 F N 0.175 120.181 119.950 0.093 0.000 2.591 13 F HA 0.648 5.175 4.527 -0.000 0.000 0.309 13 F C -0.175 175.671 175.800 0.076 0.000 1.098 13 F CA -0.601 57.473 58.000 0.124 0.000 0.937 13 F CB 2.198 41.366 39.000 0.281 0.000 1.250 13 F HN 0.911 nan 8.300 nan 0.000 0.447 14 E N 0.906 121.229 120.200 0.205 0.000 2.408 14 E HA 0.909 5.259 4.350 -0.000 0.000 0.275 14 E C -0.705 175.922 176.600 0.045 0.000 0.935 14 E CA -1.199 55.238 56.400 0.060 0.000 0.775 14 E CB 2.874 32.625 29.700 0.084 0.000 1.277 14 E HN 0.891 nan 8.360 nan 0.000 0.455 15 G N 0.177 108.936 108.800 -0.069 0.000 2.360 15 G HA2 0.314 4.274 3.960 -0.000 0.000 0.276 15 G HA3 0.314 4.274 3.960 -0.000 0.000 0.276 15 G C -1.655 173.207 174.900 -0.063 0.000 1.256 15 G CA -0.168 44.928 45.100 -0.007 0.000 0.890 15 G HN 0.680 nan 8.290 nan 0.000 0.486 16 V N 0.173 120.079 119.914 -0.014 0.000 2.834 16 V HA 0.806 4.925 4.120 -0.000 0.000 0.313 16 V C 0.914 176.986 176.094 -0.036 0.000 1.060 16 V CA 0.362 62.653 62.300 -0.016 0.000 0.989 16 V CB 1.548 33.377 31.823 0.009 0.000 1.041 16 V HN 1.652 nan 8.190 nan 0.000 0.459 17 G N 3.672 112.450 108.800 -0.038 0.000 2.353 17 G HA2 0.357 4.317 3.960 -0.000 0.000 0.284 17 G HA3 0.357 4.317 3.960 -0.000 0.000 0.284 17 G C 0.628 175.486 174.900 -0.071 0.000 1.172 17 G CA -0.257 44.815 45.100 -0.047 0.000 0.854 17 G HN 0.923 nan 8.290 nan 0.000 0.485 18 I N 1.260 121.749 120.570 -0.135 0.000 2.361 18 I HA -0.176 3.994 4.170 -0.000 0.000 0.251 18 I C 1.855 177.822 176.117 -0.250 0.000 1.133 18 I CA 1.065 62.230 61.300 -0.226 0.000 1.413 18 I CB 0.200 37.997 38.000 -0.339 0.000 1.073 18 I HN 0.560 nan 8.210 nan 0.000 0.424 19 H N -0.641 118.396 119.070 -0.055 0.000 2.418 19 H HA 0.023 4.578 4.556 -0.000 0.000 0.300 19 H C 2.345 177.635 175.328 -0.064 0.000 1.041 19 H CA 1.882 57.891 56.048 -0.066 0.000 1.364 19 H CB -0.444 29.277 29.762 -0.068 0.000 1.439 19 H HN 0.399 nan 8.280 nan 0.000 0.540 20 T N -2.401 112.191 114.554 0.063 0.000 3.014 20 T HA 0.106 4.456 4.350 -0.000 0.000 0.263 20 T C 1.836 176.540 174.700 0.007 0.000 1.078 20 T CA 1.038 63.149 62.100 0.018 0.000 1.135 20 T CB -0.282 68.587 68.868 0.002 0.000 0.895 20 T HN 0.485 nan 8.240 nan 0.000 0.480 21 G N 1.434 110.234 108.800 -0.000 0.000 2.166 21 G HA2 -0.244 3.715 3.960 -0.000 0.000 0.260 21 G HA3 -0.244 3.715 3.960 -0.000 0.000 0.260 21 G C -0.244 174.666 174.900 0.017 0.000 0.986 21 G CA 0.416 45.516 45.100 -0.001 0.000 0.683 21 G HN 0.712 nan 8.290 nan 0.000 0.527 22 E N -1.133 119.080 120.200 0.022 0.000 2.227 22 E HA 0.531 4.881 4.350 -0.000 0.000 0.268 22 E C -0.130 176.516 176.600 0.076 0.000 0.990 22 E CA -1.208 55.225 56.400 0.054 0.000 0.856 22 E CB 1.213 30.940 29.700 0.044 0.000 1.159 22 E HN 0.306 nan 8.360 nan 0.000 0.401 23 Y N 1.858 122.163 120.300 0.009 0.000 2.497 23 Y HA 0.136 4.686 4.550 -0.000 0.000 0.334 23 Y C -0.321 175.595 175.900 0.027 0.000 1.199 23 Y CA 0.229 58.340 58.100 0.019 0.000 1.425 23 Y CB 0.540 39.011 38.460 0.017 0.000 1.291 23 Y HN 0.478 nan 8.280 nan 0.000 0.562 24 S N 5.800 121.021 115.700 -0.798 0.000 2.550 24 S HA 0.632 5.102 4.470 -0.000 0.000 0.270 24 S C -1.518 172.701 174.600 -0.635 0.000 1.145 24 S CA -1.217 56.645 58.200 -0.565 0.000 0.852 24 S CB 2.146 65.227 63.200 -0.200 0.000 1.119 24 S HN 0.877 nan 8.310 nan 0.000 0.465 25 K N 0.726 120.939 120.400 -0.311 0.000 2.532 25 K HA 0.702 5.022 4.320 -0.000 0.000 0.265 25 K C -2.043 174.584 176.600 0.045 0.000 0.948 25 K CA -1.023 55.199 56.287 -0.108 0.000 0.842 25 K CB 1.525 33.995 32.500 -0.050 0.000 1.392 25 K HN 0.839 nan 8.250 nan 0.000 0.436 26 L N 0.467 121.771 121.223 0.136 0.000 2.388 26 L HA 0.710 5.050 4.340 -0.000 0.000 0.264 26 L C -1.368 175.596 176.870 0.156 0.000 0.998 26 L CA -0.695 54.245 54.840 0.166 0.000 0.817 26 L CB 1.547 43.724 42.059 0.198 0.000 1.338 26 L HN 0.483 nan 8.230 nan 0.000 0.414 27 I N 3.431 124.066 120.570 0.109 0.000 2.439 27 I HA 0.462 4.631 4.170 -0.000 0.000 0.285 27 I C -0.541 175.556 176.117 -0.033 0.000 1.021 27 I CA -0.190 61.109 61.300 -0.001 0.000 1.091 27 I CB 1.737 39.723 38.000 -0.023 0.000 1.242 27 I HN 0.537 nan 8.210 nan 0.000 0.439 28 I N 5.713 126.240 120.570 -0.072 0.000 2.312 28 I HA 0.243 4.413 4.170 -0.000 0.000 0.291 28 I C -0.085 175.932 176.117 -0.166 0.000 1.031 28 I CA -0.309 60.956 61.300 -0.059 0.000 1.293 28 I CB 0.145 38.151 38.000 0.009 0.000 1.403 28 I HN 0.459 nan 8.210 nan 0.000 0.484 29 H N 7.355 126.413 119.070 -0.020 0.000 2.472 29 H HA 0.384 4.939 4.556 -0.000 0.000 0.338 29 H C -2.244 173.063 175.328 -0.034 0.000 1.133 29 H CA -1.677 54.355 56.048 -0.028 0.000 1.216 29 H CB 2.068 31.809 29.762 -0.035 0.000 1.497 29 H HN 0.320 nan 8.280 nan 0.000 0.500 30 P HA 0.079 nan 4.420 nan 0.000 0.272 30 P C -0.330 176.984 177.300 0.023 0.000 1.230 30 P CA -0.153 62.969 63.100 0.036 0.000 0.788 30 P CB 1.652 33.367 31.700 0.024 0.000 0.949 31 E N 0.321 120.519 120.200 -0.005 0.000 2.413 31 E HA 0.215 4.565 4.350 -0.000 0.000 0.277 31 E C -0.277 176.306 176.600 -0.029 0.000 0.958 31 E CA -0.869 55.516 56.400 -0.024 0.000 0.779 31 E CB 2.273 31.950 29.700 -0.039 0.000 1.278 31 E HN 0.470 nan 8.360 nan 0.000 0.456 32 K N 0.435 120.814 120.400 -0.036 0.000 2.149 32 K HA 0.279 4.599 4.320 -0.000 0.000 0.245 32 K C -0.250 176.328 176.600 -0.036 0.000 1.024 32 K CA -0.454 55.814 56.287 -0.032 0.000 0.899 32 K CB 0.442 32.921 32.500 -0.034 0.000 1.038 32 K HN 0.133 nan 8.250 nan 0.000 0.496 33 E N -0.274 119.909 120.200 -0.030 0.000 2.467 33 E HA 0.094 4.443 4.350 -0.000 0.000 0.264 33 E C 0.940 177.517 176.600 -0.038 0.000 1.020 33 E CA 1.568 57.950 56.400 -0.030 0.000 0.945 33 E CB 0.093 29.780 29.700 -0.023 0.000 0.942 33 E HN 0.841 nan 8.360 nan 0.000 0.449 34 G N 1.806 110.581 108.800 -0.041 0.000 2.184 34 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.264 34 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.264 34 G C 1.185 176.048 174.900 -0.061 0.000 0.975 34 G CA 0.770 45.842 45.100 -0.047 0.000 0.642 34 G HN 0.538 nan 8.290 nan 0.000 0.536 35 T N 0.290 114.803 114.554 -0.068 0.000 2.812 35 T HA 0.389 4.739 4.350 -0.000 0.000 0.264 35 T C 1.926 176.565 174.700 -0.102 0.000 1.042 35 T CA 2.097 64.144 62.100 -0.087 0.000 1.140 35 T CB -0.408 68.409 68.868 -0.085 0.000 0.870 35 T HN 2.240 nan 8.240 nan 0.000 0.445 36 G N 1.085 109.826 108.800 -0.100 0.000 2.728 36 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.294 36 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.294 36 G C -0.878 173.927 174.900 -0.158 0.000 1.342 36 G CA -0.833 44.188 45.100 -0.131 0.000 0.866 36 G HN 0.310 nan 8.290 nan 0.000 0.534 37 I N 1.569 122.004 120.570 -0.225 0.000 2.336 37 I HA 0.593 4.763 4.170 -0.000 0.000 0.292 37 I C 0.868 176.824 176.117 -0.268 0.000 0.991 37 I CA -0.167 60.971 61.300 -0.270 0.000 1.227 37 I CB 1.004 38.784 38.000 -0.368 0.000 1.366 37 I HN 0.876 nan 8.210 nan 0.000 0.466 38 R N 4.494 124.833 120.500 -0.268 0.000 2.668 38 R HA 0.663 5.002 4.340 -0.000 0.000 0.272 38 R C -1.865 174.312 176.300 -0.206 0.000 1.019 38 R CA -0.738 55.262 56.100 -0.167 0.000 0.894 38 R CB 1.463 31.749 30.300 -0.023 0.000 1.228 38 R HN 0.111 nan 8.270 nan 0.000 0.460 39 F N 1.168 121.121 119.950 0.005 0.000 2.403 39 F HA 0.580 5.107 4.527 -0.000 0.000 0.326 39 F C -0.291 175.559 175.800 0.084 0.000 1.081 39 F CA -0.815 57.203 58.000 0.030 0.000 1.041 39 F CB 1.398 40.378 39.000 -0.034 0.000 1.234 39 F HN 0.451 nan 8.300 nan 0.000 0.503 40 F N 2.735 122.726 119.950 0.068 0.000 2.536 40 F HA 0.519 5.046 4.527 -0.000 0.000 0.322 40 F C -1.009 174.741 175.800 -0.084 0.000 1.144 40 F CA -0.774 57.126 58.000 -0.167 0.000 0.924 40 F CB 1.160 39.962 39.000 -0.331 0.000 1.181 40 F HN 0.391 nan 8.300 nan 0.000 0.438 41 K N 5.203 125.139 120.400 -0.774 0.000 2.535 41 K HA 0.296 4.616 4.320 -0.000 0.000 0.250 41 K C -0.543 175.643 176.600 -0.691 0.000 0.948 41 K CA -0.578 55.369 56.287 -0.567 0.000 0.796 41 K CB 1.115 33.463 32.500 -0.254 0.000 1.216 41 K HN 0.757 nan 8.250 nan 0.000 0.432 42 N N 2.694 121.075 118.700 -0.533 0.000 2.707 42 N HA -0.242 4.498 4.740 -0.000 0.000 0.253 42 N C 0.533 175.794 175.510 -0.415 0.000 0.998 42 N CA 1.721 54.556 53.050 -0.358 0.000 0.751 42 N CB -1.022 37.341 38.487 -0.207 0.000 0.920 42 N HN 1.108 nan 8.380 nan 0.000 0.539 43 G N -3.045 105.316 108.800 -0.732 0.000 2.199 43 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.254 43 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.254 43 G C 0.011 174.741 174.900 -0.282 0.000 0.982 43 G CA 0.350 45.251 45.100 -0.333 0.000 0.632 43 G HN 0.454 nan 8.290 nan 0.000 0.529 44 V N 0.746 120.356 119.914 -0.507 0.000 2.513 44 V HA 0.627 4.746 4.120 -0.000 0.000 0.299 44 V C -0.213 175.779 176.094 -0.170 0.000 1.035 44 V CA -1.107 61.087 62.300 -0.177 0.000 0.889 44 V CB 1.496 33.259 31.823 -0.101 0.000 0.988 44 V HN 0.222 nan 8.190 nan 0.000 0.440 45 Y N 4.495 124.893 120.300 0.164 0.000 2.327 45 Y HA 0.556 5.106 4.550 -0.000 0.000 0.336 45 Y C 0.344 176.253 175.900 0.015 0.000 1.035 45 Y CA -0.334 57.858 58.100 0.153 0.000 1.165 45 Y CB 1.131 39.669 38.460 0.131 0.000 1.181 45 Y HN 0.424 nan 8.280 nan 0.000 0.494 46 I N 6.769 127.388 120.570 0.082 0.000 2.390 46 I HA 0.306 4.476 4.170 -0.000 0.000 0.283 46 I C -2.551 173.424 176.117 -0.236 0.000 1.016 46 I CA -2.354 58.835 61.300 -0.185 0.000 1.151 46 I CB 1.363 39.327 38.000 -0.062 0.000 1.293 46 I HN 0.333 nan 8.210 nan 0.000 0.458 47 P HA 0.030 nan 4.420 nan 0.000 0.268 47 P C -0.159 177.017 177.300 -0.206 0.000 1.205 47 P CA -0.263 62.590 63.100 -0.411 0.000 0.771 47 P CB 0.768 32.152 31.700 -0.527 0.000 0.858 48 A N 4.498 127.274 122.820 -0.073 0.000 3.063 48 A HA 0.191 4.511 4.320 -0.000 0.000 0.263 48 A C 0.277 177.829 177.584 -0.053 0.000 1.736 48 A CA 0.099 52.153 52.037 0.029 0.000 1.408 48 A CB -0.869 18.110 19.000 -0.036 0.000 1.108 48 A HN 0.439 nan 8.150 nan 0.000 0.621 49 R N -0.790 119.730 120.500 0.033 0.000 2.795 49 R HA 0.388 4.728 4.340 -0.000 0.000 0.275 49 R C 0.780 177.077 176.300 -0.005 0.000 0.981 49 R CA -0.604 55.484 56.100 -0.020 0.000 0.917 49 R CB 0.895 31.164 30.300 -0.051 0.000 1.202 49 R HN 0.753 nan 8.270 nan 0.000 0.469 50 H N -0.014 119.063 119.070 0.012 0.000 2.457 50 H HA -0.088 4.468 4.556 -0.000 0.000 0.297 50 H C 0.679 175.967 175.328 -0.066 0.000 1.092 50 H CA 1.672 57.707 56.048 -0.022 0.000 1.309 50 H CB 0.040 29.771 29.762 -0.052 0.000 1.382 50 H HN 0.614 nan 8.280 nan 0.000 0.535 51 E N 0.155 120.078 120.200 -0.461 0.000 2.265 51 E HA -0.073 4.277 4.350 -0.000 0.000 0.196 51 E C 0.497 176.750 176.600 -0.578 0.000 0.996 51 E CA 1.021 57.130 56.400 -0.485 0.000 0.832 51 E CB -0.177 29.056 29.700 -0.778 0.000 0.756 51 E HN 0.659 nan 8.360 nan 0.000 0.491 52 F N -0.420 119.460 119.950 -0.116 0.000 2.641 52 F HA 0.155 4.682 4.527 -0.000 0.000 0.302 52 F C 0.294 176.075 175.800 -0.032 0.000 1.098 52 F CA -0.391 57.567 58.000 -0.070 0.000 1.318 52 F CB 0.403 39.336 39.000 -0.113 0.000 1.035 52 F HN -0.254 nan 8.300 nan 0.000 0.551 53 V N 1.846 121.806 119.914 0.077 0.000 2.572 53 V HA 0.038 4.158 4.120 -0.000 0.000 0.291 53 V C 1.051 177.171 176.094 0.043 0.000 1.039 53 V CA 0.136 62.466 62.300 0.050 0.000 1.055 53 V CB 1.245 33.087 31.823 0.032 0.000 0.969 53 V HN 0.245 nan 8.190 nan 0.000 0.482 54 V N 0.957 120.901 119.914 0.051 0.000 3.548 54 V HA 0.450 4.570 4.120 -0.000 0.000 0.279 54 V C 0.403 176.561 176.094 0.106 0.000 1.446 54 V CA 0.257 62.595 62.300 0.063 0.000 1.023 54 V CB -0.171 31.691 31.823 0.065 0.000 0.820 54 V HN 0.906 nan 8.190 nan 0.000 0.438 55 H N 0.692 119.740 119.070 -0.038 0.000 3.085 55 H HA 0.444 5.000 4.556 -0.000 0.000 0.356 55 H C -0.514 174.776 175.328 -0.063 0.000 1.178 55 H CA 0.641 56.659 56.048 -0.050 0.000 1.214 55 H CB 2.591 32.315 29.762 -0.062 0.000 1.881 55 H HN 0.232 nan 8.280 nan 0.000 0.538 56 T N 0.177 114.431 114.554 -0.499 0.000 3.262 56 T HA 0.181 4.531 4.350 -0.000 0.000 0.300 56 T C -0.347 174.184 174.700 -0.281 0.000 0.959 56 T CA -0.605 61.338 62.100 -0.261 0.000 0.936 56 T CB -0.071 68.721 68.868 -0.126 0.000 1.169 56 T HN 0.372 nan 8.240 nan 0.000 0.532 57 N N 3.500 121.837 118.700 -0.605 0.000 2.437 57 N HA 0.228 4.968 4.740 -0.000 0.000 0.243 57 N C -0.100 175.330 175.510 -0.133 0.000 1.041 57 N CA -0.170 52.640 53.050 -0.400 0.000 0.940 57 N CB 0.090 38.357 38.487 -0.366 0.000 1.133 57 N HN 0.320 nan 8.380 nan 0.000 0.506 58 H N -1.434 117.720 119.070 0.140 0.000 3.428 58 H HA -0.181 4.375 4.556 -0.000 0.000 0.204 58 H C -0.289 175.226 175.328 0.311 0.000 1.078 58 H CA 1.077 57.239 56.048 0.190 0.000 1.183 58 H CB -1.667 28.143 29.762 0.079 0.000 1.132 58 H HN 0.713 nan 8.280 nan 0.000 0.323 59 S N -2.046 113.821 115.700 0.279 0.000 2.710 59 S HA 0.345 4.815 4.470 -0.000 0.000 0.274 59 S C -0.655 173.791 174.600 -0.256 0.000 1.029 59 S CA -0.425 57.789 58.200 0.023 0.000 0.864 59 S CB 2.110 65.420 63.200 0.184 0.000 1.103 59 S HN 0.139 nan 8.310 nan 0.000 0.460 60 T N 2.611 116.880 114.554 -0.474 0.000 2.770 60 T HA 0.611 4.961 4.350 -0.000 0.000 0.297 60 T C -1.447 173.149 174.700 -0.173 0.000 0.997 60 T CA -0.425 61.472 62.100 -0.339 0.000 0.949 60 T CB 0.525 69.154 68.868 -0.398 0.000 0.941 60 T HN 0.550 nan 8.240 nan 0.000 0.457 61 D N 2.953 123.307 120.400 -0.077 0.000 2.248 61 D HA 0.553 5.193 4.640 -0.000 0.000 0.246 61 D C -0.142 176.121 176.300 -0.061 0.000 1.027 61 D CA -0.486 53.469 54.000 -0.075 0.000 0.853 61 D CB 1.834 42.620 40.800 -0.024 0.000 1.243 61 D HN 0.316 nan 8.370 nan 0.000 0.462 62 L N 0.455 121.611 121.223 -0.113 0.000 2.319 62 L HA 0.875 5.215 4.340 -0.000 0.000 0.267 62 L C 0.741 177.599 176.870 -0.019 0.000 1.011 62 L CA -0.768 54.040 54.840 -0.052 0.000 0.818 62 L CB 2.166 44.150 42.059 -0.124 0.000 1.316 62 L HN 0.495 nan 8.230 nan 0.000 0.432 70 K N 3.983 124.092 120.400 -0.485 0.000 3.071 70 K HA -0.163 4.157 4.320 -0.000 0.000 0.262 70 K C 0.892 177.373 176.600 -0.199 0.000 0.977 70 K CA 1.333 57.355 56.287 -0.443 0.000 0.721 70 K CB -1.772 30.360 32.500 -0.613 0.000 1.293 70 K HN 1.897 nan 8.250 nan 0.000 0.475 71 G N -0.812 107.922 108.800 -0.109 0.000 2.179 71 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.260 71 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.260 71 G C -0.175 174.685 174.900 -0.068 0.000 0.977 71 G CA 0.407 45.462 45.100 -0.076 0.000 0.641 71 G HN 0.310 nan 8.290 nan 0.000 0.533 72 Q N 0.294 120.056 119.800 -0.064 0.000 2.307 72 Q HA 0.643 4.983 4.340 -0.000 0.000 0.262 72 Q C 0.362 176.336 176.000 -0.045 0.000 0.961 72 Q CA -0.218 55.543 55.803 -0.071 0.000 0.882 72 Q CB 1.489 30.164 28.738 -0.106 0.000 1.264 72 Q HN 0.601 nan 8.270 nan 0.000 0.446 73 R N 1.871 122.333 120.500 -0.065 0.000 2.740 73 R HA 0.735 5.074 4.340 -0.000 0.000 0.282 73 R C -0.302 175.931 176.300 -0.113 0.000 0.969 73 R CA -0.654 55.404 56.100 -0.070 0.000 0.918 73 R CB 1.812 32.075 30.300 -0.062 0.000 1.175 73 R HN 0.479 nan 8.270 nan 0.000 0.464 74 I N 2.142 122.618 120.570 -0.156 0.000 2.468 74 I HA 0.300 4.470 4.170 -0.000 0.000 0.285 74 I C -0.450 175.540 176.117 -0.212 0.000 1.039 74 I CA -0.739 60.432 61.300 -0.215 0.000 1.074 74 I CB 1.982 39.757 38.000 -0.374 0.000 1.228 74 I HN 0.341 nan 8.210 nan 0.000 0.436 75 K N 3.372 123.682 120.400 -0.149 0.000 2.118 75 K HA 0.481 4.801 4.320 -0.000 0.000 0.264 75 K C -0.009 176.524 176.600 -0.112 0.000 1.000 75 K CA -0.406 55.816 56.287 -0.109 0.000 0.929 75 K CB 0.968 33.436 32.500 -0.054 0.000 1.021 75 K HN 0.661 nan 8.250 nan 0.000 0.463 76 T N -0.511 113.986 114.554 -0.095 0.000 3.655 76 T HA -0.101 4.249 4.350 -0.000 0.000 0.396 76 T C 0.633 175.239 174.700 -0.157 0.000 0.764 76 T CA 0.714 62.739 62.100 -0.124 0.000 2.058 76 T CB -1.857 66.961 68.868 -0.084 0.000 1.737 76 T HN 0.591 nan 8.240 nan 0.000 0.746 77 V N -0.854 118.952 119.914 -0.181 0.000 3.608 77 V HA 0.037 4.157 4.120 -0.000 0.000 0.269 77 V C 2.395 178.471 176.094 -0.031 0.000 1.245 77 V CA 0.979 63.209 62.300 -0.117 0.000 1.138 77 V CB 0.012 31.704 31.823 -0.219 0.000 0.841 77 V HN 0.772 nan 8.190 nan 0.000 0.451 78 E N 1.291 121.429 120.200 -0.104 0.000 2.118 78 E HA -0.329 4.021 4.350 -0.000 0.000 0.195 78 E C 1.829 178.448 176.600 0.032 0.000 0.992 78 E CA 2.391 58.764 56.400 -0.046 0.000 0.804 78 E CB -0.897 28.787 29.700 -0.027 0.000 0.741 78 E HN 0.852 nan 8.360 nan 0.000 0.458 79 H N -0.069 119.034 119.070 0.055 0.000 2.363 79 H HA 0.006 4.562 4.556 -0.000 0.000 0.301 79 H C 2.259 177.703 175.328 0.194 0.000 1.074 79 H CA 0.751 56.910 56.048 0.185 0.000 1.354 79 H CB 0.123 30.205 29.762 0.534 0.000 1.397 79 H HN 0.133 nan 8.280 nan 0.000 0.516 80 I N 1.240 121.924 120.570 0.189 0.000 2.315 80 I HA -0.192 3.977 4.170 -0.000 0.000 0.248 80 I C 1.888 177.971 176.117 -0.057 0.000 1.117 80 I CA 1.166 62.327 61.300 -0.231 0.000 1.404 80 I CB -0.324 37.380 38.000 -0.492 0.000 1.071 80 I HN 0.189 nan 8.210 nan 0.000 0.419 81 L N -0.658 120.595 121.223 0.050 0.000 2.093 81 L HA -0.165 4.174 4.340 -0.000 0.000 0.208 81 L C 2.637 179.561 176.870 0.089 0.000 1.085 81 L CA 1.481 56.402 54.840 0.134 0.000 0.755 81 L CB -0.802 41.360 42.059 0.172 0.000 0.904 81 L HN 0.290 nan 8.230 nan 0.000 0.435 82 S N -0.263 115.379 115.700 -0.095 0.000 2.368 82 S HA -0.149 4.321 4.470 -0.000 0.000 0.225 82 S C 1.975 176.514 174.600 -0.103 0.000 1.030 82 S CA 1.295 59.324 58.200 -0.285 0.000 0.999 82 S CB -0.096 62.495 63.200 -1.015 0.000 0.844 82 S HN 0.181 nan 8.310 nan 0.000 0.459 83 V N 2.190 122.144 119.914 0.068 0.000 2.343 83 V HA -0.142 3.978 4.120 -0.000 0.000 0.247 83 V C 2.384 178.559 176.094 0.134 0.000 1.051 83 V CA 1.783 64.220 62.300 0.227 0.000 1.036 83 V CB -0.694 31.326 31.823 0.328 0.000 0.654 83 V HN 0.476 nan 8.190 nan 0.000 0.451 84 L N -0.760 120.509 121.223 0.076 0.000 2.046 84 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 84 L C 2.514 179.372 176.870 -0.019 0.000 1.077 84 L CA 2.113 57.004 54.840 0.085 0.000 0.747 84 L CB -0.807 41.355 42.059 0.171 0.000 0.896 84 L HN 0.476 nan 8.230 nan 0.000 0.432 85 H N 0.219 119.048 119.070 -0.403 0.000 2.321 85 H HA -0.141 4.415 4.556 -0.000 0.000 0.300 85 H C 2.418 177.550 175.328 -0.327 0.000 1.087 85 H CA 1.188 56.721 56.048 -0.859 0.000 1.319 85 H CB 0.227 29.482 29.762 -0.844 0.000 1.379 85 H HN 0.206 nan 8.280 nan 0.000 0.501 86 L N 0.444 121.621 121.223 -0.075 0.000 2.131 86 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 86 L C 1.924 178.872 176.870 0.131 0.000 1.092 86 L CA 0.767 55.607 54.840 0.000 0.000 0.759 86 L CB -0.025 42.062 42.059 0.047 0.000 0.903 86 L HN 0.369 nan 8.230 nan 0.000 0.435 87 L N -0.947 120.354 121.223 0.130 0.000 2.607 87 L HA 0.080 4.420 4.340 -0.000 0.000 0.228 87 L C 0.420 177.345 176.870 0.091 0.000 1.123 87 L CA 0.019 54.931 54.840 0.120 0.000 0.890 87 L CB -0.074 42.032 42.059 0.079 0.000 1.103 87 L HN 0.235 nan 8.230 nan 0.000 0.468 88 E N 0.478 120.728 120.200 0.084 0.000 2.586 88 E HA -0.217 4.133 4.350 -0.000 0.000 0.259 88 E C -0.106 176.548 176.600 0.089 0.000 1.107 88 E CA 0.095 56.551 56.400 0.093 0.000 0.754 88 E CB -1.037 28.743 29.700 0.133 0.000 1.335 88 E HN 0.265 nan 8.360 nan 0.000 0.411 89 I N 1.428 122.054 120.570 0.093 0.000 2.452 89 I HA -0.012 4.158 4.170 -0.000 0.000 0.287 89 I C 1.999 178.200 176.117 0.140 0.000 1.079 89 I CA 1.096 62.447 61.300 0.085 0.000 1.387 89 I CB 0.519 38.557 38.000 0.063 0.000 1.404 89 I HN 0.153 nan 8.210 nan 0.000 0.522 90 T N 1.631 116.231 114.554 0.077 0.000 2.969 90 T HA 0.197 4.546 4.350 -0.000 0.000 0.250 90 T C 0.597 175.283 174.700 -0.024 0.000 1.021 90 T CA -0.091 62.041 62.100 0.053 0.000 1.003 90 T CB 0.299 69.178 68.868 0.018 0.000 1.040 90 T HN 0.474 nan 8.240 nan 0.000 0.492 91 N N 2.023 120.708 118.700 -0.025 0.000 2.617 91 N HA 0.538 5.277 4.740 -0.000 0.000 0.263 91 N C -1.144 174.338 175.510 -0.046 0.000 1.074 91 N CA -0.259 52.762 53.050 -0.048 0.000 0.841 91 N CB 2.566 41.029 38.487 -0.040 0.000 1.221 91 N HN 0.437 nan 8.380 nan 0.000 0.529 92 V N -1.216 118.656 119.914 -0.070 0.000 3.204 92 V HA 0.651 4.770 4.120 -0.000 0.000 0.298 92 V C -0.482 175.566 176.094 -0.078 0.000 1.328 92 V CA -0.640 61.625 62.300 -0.058 0.000 1.035 92 V CB 2.064 33.848 31.823 -0.066 0.000 1.095 92 V HN 0.292 nan 8.190 nan 0.000 0.442 93 T N 3.549 118.092 114.554 -0.019 0.000 2.786 93 T HA 0.675 5.025 4.350 -0.000 0.000 0.283 93 T C -0.324 174.383 174.700 0.012 0.000 0.992 93 T CA -0.061 62.047 62.100 0.014 0.000 0.954 93 T CB 0.826 69.750 68.868 0.093 0.000 0.934 93 T HN 0.646 nan 8.240 nan 0.000 0.440 94 I N 3.657 124.177 120.570 -0.083 0.000 2.310 94 I HA 0.244 4.414 4.170 -0.000 0.000 0.287 94 I C 0.577 176.781 176.117 0.145 0.000 1.073 94 I CA -0.548 60.720 61.300 -0.053 0.000 1.216 94 I CB 0.673 38.471 38.000 -0.337 0.000 1.415 94 I HN 0.507 nan 8.210 nan 0.000 0.480 95 E N 4.853 125.176 120.200 0.205 0.000 2.344 95 E HA 0.308 4.658 4.350 -0.000 0.000 0.270 95 E C -0.833 175.897 176.600 0.217 0.000 1.021 95 E CA -0.233 56.336 56.400 0.282 0.000 0.887 95 E CB 1.714 31.592 29.700 0.297 0.000 0.997 95 E HN 0.278 nan 8.360 nan 0.000 0.429 96 V N 5.206 125.230 119.914 0.183 0.000 2.487 96 V HA 0.332 4.452 4.120 -0.000 0.000 0.298 96 V C -0.180 175.951 176.094 0.062 0.000 1.028 96 V CA -0.627 61.742 62.300 0.115 0.000 0.860 96 V CB 1.399 33.277 31.823 0.092 0.000 0.991 96 V HN 0.567 nan 8.190 nan 0.000 0.427 97 I N 4.745 125.350 120.570 0.057 0.000 2.330 97 I HA 0.759 4.929 4.170 -0.000 0.000 0.289 97 I C 0.791 176.918 176.117 0.017 0.000 1.001 97 I CA 0.330 61.665 61.300 0.058 0.000 1.193 97 I CB 1.189 39.257 38.000 0.113 0.000 1.345 97 I HN 0.924 nan 8.210 nan 0.000 0.461 98 G N 5.470 114.280 108.800 0.016 0.000 2.422 98 G HA2 -0.182 3.777 3.960 -0.000 0.000 0.607 98 G HA3 -0.182 3.777 3.960 -0.000 0.000 0.607 98 G C -0.294 174.588 174.900 -0.030 0.000 1.270 98 G CA -0.694 44.406 45.100 0.000 0.000 0.992 98 G HN 0.538 nan 8.290 nan 0.000 0.499 99 N N 0.926 119.604 118.700 -0.037 0.000 2.204 99 N HA 0.220 4.960 4.740 -0.000 0.000 0.219 99 N C 0.204 175.673 175.510 -0.068 0.000 1.151 99 N CA 0.877 53.893 53.050 -0.056 0.000 0.867 99 N CB 1.614 40.071 38.487 -0.050 0.000 1.043 99 N HN 0.817 nan 8.380 nan 0.000 0.516 100 E N 0.347 120.511 120.200 -0.060 0.000 2.388 100 E HA 0.220 4.570 4.350 -0.000 0.000 0.280 100 E C -1.168 175.406 176.600 -0.043 0.000 1.019 100 E CA -0.636 55.728 56.400 -0.061 0.000 0.806 100 E CB 1.607 31.285 29.700 -0.036 0.000 1.246 100 E HN -0.231 nan 8.360 nan 0.000 0.443 101 I N 3.172 123.723 120.570 -0.032 0.000 2.588 101 I HA 0.208 4.378 4.170 -0.000 0.000 0.283 101 I C -2.060 174.092 176.117 0.059 0.000 1.119 101 I CA -2.246 59.078 61.300 0.040 0.000 1.419 101 I CB -0.053 37.988 38.000 0.069 0.000 1.394 101 I HN 0.422 nan 8.210 nan 0.000 0.562 102 P HA 0.042 nan 4.420 nan 0.000 0.265 102 P C 0.813 178.164 177.300 0.085 0.000 1.193 102 P CA -0.008 63.126 63.100 0.057 0.000 0.765 102 P CB 0.802 32.544 31.700 0.070 0.000 0.823 103 I N 4.364 124.947 120.570 0.022 0.000 2.716 103 I HA -0.072 4.098 4.170 -0.000 0.000 0.259 103 I C 1.145 177.257 176.117 -0.007 0.000 1.172 103 I CA 1.023 62.343 61.300 0.032 0.000 1.478 103 I CB -0.637 37.350 38.000 -0.020 0.000 1.104 103 I HN 0.375 nan 8.210 nan 0.000 0.439 104 L N -0.187 121.012 121.223 -0.039 0.000 6.412 104 L HA -0.406 3.933 4.340 -0.000 0.000 0.053 104 L C 1.121 177.960 176.870 -0.052 0.000 2.199 104 L CA 1.518 56.317 54.840 -0.068 0.000 1.611 104 L CB -1.652 40.294 42.059 -0.189 0.000 2.801 104 L HN 0.394 nan 8.230 nan 0.000 1.044 105 D N 1.003 121.365 120.400 -0.064 0.000 2.328 105 D HA 0.176 4.815 4.640 -0.000 0.000 0.226 105 D C 1.259 177.520 176.300 -0.065 0.000 1.066 105 D CA 0.927 54.894 54.000 -0.054 0.000 0.861 105 D CB 0.603 41.377 40.800 -0.042 0.000 0.912 105 D HN 0.975 nan 8.370 nan 0.000 0.521 106 G N -0.016 108.761 108.800 -0.040 0.000 2.195 106 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.246 106 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.246 106 G C 0.438 175.300 174.900 -0.064 0.000 0.984 106 G CA 0.556 45.647 45.100 -0.016 0.000 0.633 106 G HN 0.852 nan 8.290 nan 0.000 0.525 107 S N -1.426 114.202 115.700 -0.121 0.000 2.801 107 S HA 0.746 5.216 4.470 -0.000 0.000 0.312 107 S C 1.115 175.578 174.600 -0.229 0.000 1.112 107 S CA 0.360 58.406 58.200 -0.257 0.000 0.943 107 S CB 1.613 64.679 63.200 -0.224 0.000 1.269 107 S HN 1.424 nan 8.310 nan 0.000 0.558 108 G N -0.843 107.745 108.800 -0.354 0.000 3.393 108 G HA2 0.102 4.062 3.960 -0.000 0.000 0.255 108 G HA3 0.102 4.062 3.960 -0.000 0.000 0.255 108 G C 0.801 175.748 174.900 0.078 0.000 1.097 108 G CA -0.429 44.693 45.100 0.038 0.000 0.780 108 G HN 0.711 nan 8.290 nan 0.000 0.540 109 W N 1.217 122.421 121.300 -0.160 0.000 2.315 109 W HA -0.176 4.484 4.660 -0.000 0.000 0.323 109 W C 1.764 178.307 176.519 0.040 0.000 1.233 109 W CA 1.703 59.025 57.345 -0.038 0.000 1.267 109 W CB -0.008 29.407 29.460 -0.076 0.000 1.160 109 W HN 0.422 nan 8.180 nan 0.000 0.474 110 E N -0.368 119.747 120.200 -0.142 0.000 2.085 110 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 110 E C 2.243 178.789 176.600 -0.091 0.000 0.994 110 E CA 1.931 58.218 56.400 -0.188 0.000 0.801 110 E CB -0.841 28.796 29.700 -0.104 0.000 0.743 110 E HN 0.316 nan 8.360 nan 0.000 0.453 111 F N -0.664 119.168 119.950 -0.197 0.000 2.075 111 F HA -0.248 4.279 4.527 -0.000 0.000 0.297 111 F C 2.416 178.169 175.800 -0.078 0.000 1.113 111 F CA 0.921 58.727 58.000 -0.325 0.000 1.218 111 F CB -0.488 38.357 39.000 -0.259 0.000 0.984 111 F HN 0.154 nan 8.300 nan 0.000 0.472 112 Y N 1.556 121.882 120.300 0.042 0.000 2.081 112 Y HA -0.282 4.268 4.550 -0.000 0.000 0.280 112 Y C 2.481 178.279 175.900 -0.170 0.000 1.163 112 Y CA 1.830 59.905 58.100 -0.042 0.000 1.135 112 Y CB -0.506 37.928 38.460 -0.043 0.000 0.970 112 Y HN -0.024 nan 8.280 nan 0.000 0.498 113 E N 0.070 120.032 120.200 -0.398 0.000 2.110 113 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 113 E C 2.363 178.816 176.600 -0.246 0.000 0.988 113 E CA 1.130 57.236 56.400 -0.490 0.000 0.804 113 E CB -0.668 28.588 29.700 -0.741 0.000 0.745 113 E HN 0.583 nan 8.360 nan 0.000 0.458 114 A N 1.210 123.984 122.820 -0.077 0.000 1.855 114 A HA -0.116 4.204 4.320 -0.000 0.000 0.215 114 A C 2.345 179.942 177.584 0.021 0.000 1.191 114 A CA 1.094 53.159 52.037 0.048 0.000 0.613 114 A CB -0.655 18.528 19.000 0.305 0.000 0.829 114 A HN 0.155 nan 8.150 nan 0.000 0.442 115 I N -0.958 119.642 120.570 0.050 0.000 2.226 115 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 115 I C 2.691 178.750 176.117 -0.097 0.000 1.100 115 I CA 1.588 62.891 61.300 0.004 0.000 1.374 115 I CB -0.362 37.654 38.000 0.027 0.000 1.057 115 I HN 0.359 nan 8.210 nan 0.000 0.413 116 R N 1.723 122.082 120.500 -0.235 0.000 2.127 116 R HA -0.191 4.149 4.340 -0.000 0.000 0.238 116 R C 1.872 178.077 176.300 -0.159 0.000 1.134 116 R CA 1.547 57.477 56.100 -0.284 0.000 0.975 116 R CB -0.011 29.954 30.300 -0.557 0.000 0.865 116 R HN 0.294 nan 8.270 nan 0.000 0.447 117 K N -0.325 119.996 120.400 -0.130 0.000 2.487 117 K HA 0.074 4.394 4.320 -0.000 0.000 0.192 117 K C 0.024 176.593 176.600 -0.052 0.000 1.027 117 K CA 0.207 56.447 56.287 -0.079 0.000 1.054 117 K CB 0.228 32.686 32.500 -0.070 0.000 0.824 117 K HN 0.191 nan 8.250 nan 0.000 0.510 121 L N 6.263 127.485 121.223 -0.002 0.000 2.377 121 L HA 0.556 4.896 4.340 -0.000 0.000 0.270 121 L C -0.612 176.260 176.870 0.005 0.000 0.991 121 L CA -0.185 54.655 54.840 0.000 0.000 0.851 121 L CB 1.128 43.186 42.059 -0.002 0.000 1.218 121 L HN 0.423 nan 8.230 nan 0.000 0.420 122 N N 3.801 122.506 118.700 0.008 0.000 2.479 122 N HA 0.198 4.938 4.740 -0.000 0.000 0.257 122 N C -0.538 174.977 175.510 0.008 0.000 1.232 122 N CA 0.029 53.086 53.050 0.012 0.000 0.920 122 N CB 0.855 39.352 38.487 0.017 0.000 1.105 122 N HN 0.670 nan 8.380 nan 0.000 0.444 123 Q N 0.419 120.223 119.800 0.007 0.000 2.495 123 Q HA 0.381 4.721 4.340 -0.000 0.000 0.283 123 Q C -0.545 175.457 176.000 0.004 0.000 1.097 123 Q CA -0.860 54.944 55.803 0.002 0.000 0.836 123 Q CB 1.268 30.004 28.738 -0.004 0.000 1.426 123 Q HN 0.418 nan 8.270 nan 0.000 0.459 124 N N 2.025 120.725 118.700 0.001 0.000 3.298 124 N HA 0.184 4.924 4.740 -0.000 0.000 0.292 124 N C -0.993 174.517 175.510 0.001 0.000 1.271 124 N CA 0.094 53.145 53.050 0.002 0.000 1.184 124 N CB 0.118 38.606 38.487 0.001 0.000 1.452 124 N HN 0.398 nan 8.380 nan 0.000 0.534 125 R N 0.514 121.016 120.500 0.002 0.000 2.764 125 R HA 0.044 4.383 4.340 -0.000 0.000 0.250 125 R C -1.452 174.848 176.300 0.000 0.000 1.122 125 R CA -0.574 55.526 56.100 -0.001 0.000 1.022 125 R CB 1.374 31.668 30.300 -0.010 0.000 1.266 125 R HN 0.069 nan 8.270 nan 0.000 0.454 126 E N 3.529 123.734 120.200 0.008 0.000 2.373 126 E HA 0.166 4.515 4.350 -0.000 0.000 0.267 126 E C -0.400 176.187 176.600 -0.022 0.000 1.032 126 E CA -0.084 56.327 56.400 0.017 0.000 0.889 126 E CB 0.641 30.366 29.700 0.042 0.000 0.984 126 E HN 0.428 nan 8.360 nan 0.000 0.425 127 I N 3.374 123.901 120.570 -0.071 0.000 2.496 127 I HA 0.026 4.196 4.170 -0.000 0.000 0.285 127 I C 0.435 176.414 176.117 -0.229 0.000 1.080 127 I CA 0.222 61.372 61.300 -0.251 0.000 1.404 127 I CB 0.642 38.281 38.000 -0.602 0.000 1.403 127 I HN 0.467 nan 8.210 nan 0.000 0.539 128 D N 7.654 127.959 120.400 -0.159 0.000 2.499 128 D HA 0.124 4.764 4.640 -0.000 0.000 0.225 128 D C -0.527 175.775 176.300 0.004 0.000 1.124 128 D CA -0.402 53.587 54.000 -0.020 0.000 0.938 128 D CB 0.207 41.013 40.800 0.010 0.000 1.014 128 D HN 0.196 nan 8.370 nan 0.000 0.517 129 Y N 1.338 121.704 120.300 0.109 0.000 2.550 129 Y HA 0.050 4.600 4.550 -0.000 0.000 0.343 129 Y C 0.614 176.617 175.900 0.172 0.000 1.245 129 Y CA -0.217 57.979 58.100 0.161 0.000 1.462 129 Y CB 0.377 38.928 38.460 0.152 0.000 1.340 129 Y HN 0.266 nan 8.280 nan 0.000 0.604 130 F N 2.882 123.004 119.950 0.288 0.000 2.404 130 F HA 0.461 4.988 4.527 -0.000 0.000 0.359 130 F C -0.766 175.171 175.800 0.228 0.000 1.134 130 F CA -0.800 57.329 58.000 0.214 0.000 1.160 130 F CB 0.095 39.213 39.000 0.197 0.000 1.186 130 F HN 0.100 nan 8.300 nan 0.000 0.526 131 V N 7.354 127.164 119.914 -0.172 0.000 2.350 131 V HA 0.186 4.306 4.120 -0.000 0.000 0.276 131 V C -0.047 175.955 176.094 -0.154 0.000 1.028 131 V CA -0.981 61.288 62.300 -0.051 0.000 0.860 131 V CB 1.083 32.883 31.823 -0.040 0.000 0.990 131 V HN 0.494 nan 8.190 nan 0.000 0.453 132 V N 5.570 125.520 119.914 0.061 0.000 2.493 132 V HA 0.023 4.143 4.120 -0.000 0.000 0.292 132 V C 1.256 177.333 176.094 -0.029 0.000 1.016 132 V CA 0.514 62.852 62.300 0.062 0.000 1.097 132 V CB 0.291 32.140 31.823 0.044 0.000 0.947 132 V HN 1.011 nan 8.190 nan 0.000 0.479 133 E N 3.428 123.601 120.200 -0.045 0.000 2.166 133 E HA 0.064 4.414 4.350 -0.000 0.000 0.192 133 E C 0.391 176.974 176.600 -0.029 0.000 0.967 133 E CA 0.390 56.761 56.400 -0.047 0.000 0.840 133 E CB 0.468 30.132 29.700 -0.059 0.000 0.795 133 E HN 0.938 nan 8.360 nan 0.000 0.470 134 E N 0.788 120.979 120.200 -0.015 0.000 2.383 134 E HA 0.413 4.763 4.350 -0.000 0.000 0.275 134 E C -2.933 173.659 176.600 -0.014 0.000 0.918 134 E CA -2.703 53.689 56.400 -0.014 0.000 0.764 134 E CB 1.625 31.322 29.700 -0.006 0.000 1.252 134 E HN -0.290 nan 8.360 nan 0.000 0.449 135 P HA 0.119 nan 4.420 nan 0.000 0.266 135 P C -0.870 176.429 177.300 -0.001 0.000 1.195 135 P CA 0.174 63.261 63.100 -0.023 0.000 0.768 135 P CB 0.421 32.108 31.700 -0.022 0.000 0.838 136 I N 2.455 123.029 120.570 0.006 0.000 2.841 136 I HA 0.508 4.678 4.170 -0.000 0.000 0.298 136 I C -1.692 174.453 176.117 0.046 0.000 1.304 136 I CA -0.933 60.386 61.300 0.031 0.000 1.019 136 I CB 1.542 39.573 38.000 0.051 0.000 1.282 136 I HN 0.174 nan 8.210 nan 0.000 0.432 137 I N 7.277 127.878 120.570 0.051 0.000 2.607 137 I HA 0.462 4.632 4.170 -0.000 0.000 0.290 137 I C -0.888 175.266 176.117 0.062 0.000 1.129 137 I CA -0.881 60.458 61.300 0.066 0.000 1.042 137 I CB 2.124 40.159 38.000 0.058 0.000 1.242 137 I HN 0.345 nan 8.210 nan 0.000 0.421 138 V N 1.792 121.749 119.914 0.072 0.000 2.769 138 V HA 0.737 4.857 4.120 -0.000 0.000 0.312 138 V C -0.656 175.474 176.094 0.060 0.000 1.061 138 V CA -0.384 61.950 62.300 0.058 0.000 0.931 138 V CB 1.983 33.840 31.823 0.056 0.000 1.010 138 V HN 0.825 nan 8.190 nan 0.000 0.433 139 E N 1.686 121.915 120.200 0.049 0.000 2.433 139 E HA 0.625 4.975 4.350 -0.000 0.000 0.273 139 E C -1.738 174.884 176.600 0.037 0.000 0.950 139 E CA -0.731 55.700 56.400 0.051 0.000 0.796 139 E CB 2.704 32.436 29.700 0.054 0.000 1.330 139 E HN 0.860 nan 8.360 nan 0.000 0.455 140 D N 1.641 122.063 120.400 0.037 0.000 2.296 140 D HA 0.015 4.655 4.640 -0.000 0.000 0.224 140 D C -1.251 175.063 176.300 0.024 0.000 1.324 140 D CA -0.077 53.937 54.000 0.023 0.000 0.940 140 D CB 0.530 41.338 40.800 0.013 0.000 1.492 140 D HN 0.646 nan 8.370 nan 0.000 0.531 141 E N 1.701 121.916 120.200 0.026 0.000 2.246 141 E HA -0.247 4.103 4.350 -0.000 0.000 0.173 141 E C 0.950 177.573 176.600 0.039 0.000 1.532 141 E CA 0.900 57.316 56.400 0.026 0.000 0.672 141 E CB -1.170 28.538 29.700 0.014 0.000 1.078 141 E HN 0.938 nan 8.360 nan 0.000 0.338 142 G N 1.063 109.905 108.800 0.069 0.000 2.498 142 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.229 142 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.229 142 G C 0.412 175.416 174.900 0.174 0.000 1.156 142 G CA 0.330 45.507 45.100 0.128 0.000 0.680 142 G HN 0.391 nan 8.290 nan 0.000 0.512 143 R N 0.459 120.996 120.500 0.062 0.000 2.590 143 R HA 0.644 4.984 4.340 -0.000 0.000 0.274 143 R C 0.010 176.367 176.300 0.094 0.000 1.061 143 R CA 0.541 56.653 56.100 0.019 0.000 1.081 143 R CB 0.917 31.197 30.300 -0.033 0.000 0.984 143 R HN 0.596 nan 8.270 nan 0.000 0.448 144 L N 2.876 124.170 121.223 0.117 0.000 2.506 144 L HA 0.580 4.920 4.340 -0.000 0.000 0.257 144 L C -1.674 175.246 176.870 0.083 0.000 0.964 144 L CA -0.688 54.227 54.840 0.126 0.000 0.836 144 L CB 1.901 44.071 42.059 0.187 0.000 1.384 144 L HN 0.597 nan 8.230 nan 0.000 0.410 145 I N 3.695 124.323 120.570 0.097 0.000 2.569 145 I HA 0.458 4.628 4.170 -0.000 0.000 0.290 145 I C -1.116 175.099 176.117 0.163 0.000 1.088 145 I CA -0.619 60.748 61.300 0.111 0.000 1.047 145 I CB 2.143 40.213 38.000 0.117 0.000 1.237 145 I HN 0.534 nan 8.210 nan 0.000 0.421 146 K N 5.108 125.636 120.400 0.214 0.000 2.324 146 K HA 0.885 5.205 4.320 -0.000 0.000 0.253 146 K C -1.489 175.178 176.600 0.112 0.000 0.932 146 K CA -0.434 55.951 56.287 0.164 0.000 0.799 146 K CB 2.309 34.914 32.500 0.174 0.000 1.154 146 K HN 0.753 nan 8.250 nan 0.000 0.425 147 A N 3.533 126.347 122.820 -0.010 0.000 2.371 147 A HA 0.548 4.868 4.320 -0.000 0.000 0.311 147 A C -1.385 176.061 177.584 -0.231 0.000 1.068 147 A CA -0.674 51.187 52.037 -0.293 0.000 0.744 147 A CB 1.095 19.927 19.000 -0.280 0.000 1.239 147 A HN 0.916 nan 8.150 nan 0.000 0.435 148 E N 1.654 121.668 120.200 -0.309 0.000 2.433 148 E HA 0.623 4.973 4.350 -0.000 0.000 0.278 148 E C -3.088 173.414 176.600 -0.164 0.000 0.976 148 E CA -2.284 54.016 56.400 -0.167 0.000 0.793 148 E CB 1.566 31.205 29.700 -0.103 0.000 1.311 148 E HN 0.254 nan 8.360 nan 0.000 0.460 149 P HA 0.040 nan 4.420 nan 0.000 0.266 149 P C -0.916 176.353 177.300 -0.053 0.000 1.193 149 P CA 0.274 63.337 63.100 -0.062 0.000 0.770 149 P CB 0.674 32.347 31.700 -0.044 0.000 0.836 150 S N 1.087 116.769 115.700 -0.030 0.000 2.578 150 S HA 0.143 4.613 4.470 -0.000 0.000 0.285 150 S C 0.065 174.659 174.600 -0.010 0.000 1.126 150 S CA -0.656 57.533 58.200 -0.018 0.000 0.878 150 S CB 0.560 63.756 63.200 -0.006 0.000 1.091 150 S HN 0.295 nan 8.310 nan 0.000 0.450 151 D N 1.943 122.329 120.400 -0.024 0.000 2.312 151 D HA 0.068 4.708 4.640 -0.000 0.000 0.211 151 D C 0.985 177.253 176.300 -0.053 0.000 0.964 151 D CA 1.251 55.226 54.000 -0.043 0.000 0.877 151 D CB 0.143 40.917 40.800 -0.044 0.000 0.924 151 D HN 0.727 nan 8.370 nan 0.000 0.515 152 T N -1.491 113.049 114.554 -0.023 0.000 2.907 152 T HA 0.446 4.796 4.350 -0.000 0.000 0.292 152 T C -0.368 174.367 174.700 0.057 0.000 1.043 152 T CA -1.057 61.036 62.100 -0.011 0.000 1.003 152 T CB 2.414 71.261 68.868 -0.035 0.000 1.084 152 T HN -0.146 nan 8.240 nan 0.000 0.483 153 L N 1.793 123.080 121.223 0.107 0.000 2.433 153 L HA 0.469 4.809 4.340 -0.000 0.000 0.275 153 L C 0.176 177.169 176.870 0.206 0.000 1.128 153 L CA 0.494 55.469 54.840 0.226 0.000 0.875 153 L CB -0.237 41.975 42.059 0.255 0.000 1.171 153 L HN 0.903 nan 8.230 nan 0.000 0.463 154 E N 4.167 124.523 120.200 0.261 0.000 2.246 154 E HA 0.581 4.931 4.350 -0.000 0.000 0.266 154 E C -1.881 174.938 176.600 0.366 0.000 0.880 154 E CA -0.729 55.794 56.400 0.205 0.000 0.762 154 E CB 1.706 31.461 29.700 0.091 0.000 1.180 154 E HN 0.461 nan 8.360 nan 0.000 0.416 155 V N 3.609 123.761 119.914 0.396 0.000 2.525 155 V HA 0.389 4.509 4.120 -0.000 0.000 0.299 155 V C -0.405 175.889 176.094 0.333 0.000 1.034 155 V CA -0.673 61.859 62.300 0.387 0.000 0.863 155 V CB 1.915 33.927 31.823 0.314 0.000 0.999 155 V HN 0.718 nan 8.190 nan 0.000 0.423 156 T N 4.548 119.291 114.554 0.314 0.000 2.829 156 T HA 0.601 4.951 4.350 -0.000 0.000 0.280 156 T C -1.353 173.503 174.700 0.259 0.000 0.999 156 T CA -0.338 61.940 62.100 0.296 0.000 0.983 156 T CB 1.256 70.322 68.868 0.330 0.000 0.968 156 T HN 0.567 nan 8.240 nan 0.000 0.446 157 Y N 2.045 122.444 120.300 0.165 0.000 2.391 157 Y HA 0.528 5.078 4.550 -0.000 0.000 0.341 157 Y C -0.371 175.603 175.900 0.122 0.000 0.965 157 Y CA -0.881 57.263 58.100 0.075 0.000 1.067 157 Y CB 1.417 39.946 38.460 0.115 0.000 1.199 157 Y HN 0.654 nan 8.280 nan 0.000 0.450 158 E N 4.208 124.204 120.200 -0.340 0.000 2.191 158 E HA 0.621 4.971 4.350 -0.000 0.000 0.263 158 E C -1.016 175.442 176.600 -0.236 0.000 0.881 158 E CA -0.836 55.560 56.400 -0.008 0.000 0.757 158 E CB 1.310 31.158 29.700 0.246 0.000 1.147 158 E HN 0.879 nan 8.360 nan 0.000 0.414 159 G N 2.689 111.483 108.800 -0.009 0.000 2.454 159 G HA2 0.374 4.334 3.960 -0.000 0.000 0.329 159 G HA3 0.374 4.334 3.960 -0.000 0.000 0.329 159 G C -1.071 173.586 174.900 -0.405 0.000 1.177 159 G CA -0.552 44.329 45.100 -0.366 0.000 0.951 159 G HN 0.549 nan 8.290 nan 0.000 0.485 160 E N 0.910 120.723 120.200 -0.646 0.000 2.675 160 E HA 0.349 4.699 4.350 -0.000 0.000 0.236 160 E C -1.145 175.237 176.600 -0.363 0.000 1.059 160 E CA -0.509 55.716 56.400 -0.292 0.000 0.775 160 E CB 0.510 30.141 29.700 -0.115 0.000 1.356 160 E HN 0.274 nan 8.360 nan 0.000 0.403 161 F N 1.933 121.913 119.950 0.050 0.000 2.375 161 F HA 0.313 4.840 4.527 -0.000 0.000 0.333 161 F C 1.357 177.133 175.800 -0.040 0.000 1.104 161 F CA -0.606 57.404 58.000 0.017 0.000 1.149 161 F CB 1.058 40.092 39.000 0.057 0.000 1.190 161 F HN 0.241 nan 8.300 nan 0.000 0.533 162 K N 1.862 122.309 120.400 0.077 0.000 2.665 162 K HA 0.053 4.373 4.320 -0.000 0.000 0.214 162 K C -0.270 176.310 176.600 -0.032 0.000 1.032 162 K CA -0.085 56.175 56.287 -0.044 0.000 1.198 162 K CB -0.694 31.691 32.500 -0.192 0.000 0.941 162 K HN 0.590 nan 8.250 nan 0.000 0.491 168 L N 1.863 122.875 121.223 -0.351 0.000 2.131 168 L HA 0.227 4.567 4.340 -0.000 0.000 0.210 168 L C 2.149 179.123 176.870 0.174 0.000 1.092 168 L CA 1.547 56.317 54.840 -0.117 0.000 0.759 168 L CB -1.325 40.469 42.059 -0.441 0.000 0.903 168 L HN 0.691 nan 8.230 nan 0.000 0.435 169 G N 0.302 109.225 108.800 0.206 0.000 2.611 169 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.301 169 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.301 169 G C 0.114 175.173 174.900 0.265 0.000 1.233 169 G CA 0.148 45.375 45.100 0.212 0.000 0.993 169 G HN 0.356 nan 8.290 nan 0.000 0.553 170 R N 1.588 122.210 120.500 0.203 0.000 2.255 170 R HA 0.533 4.873 4.340 -0.000 0.000 0.326 170 R C 0.259 176.692 176.300 0.220 0.000 0.986 170 R CA -0.095 56.122 56.100 0.196 0.000 0.847 170 R CB 1.235 31.629 30.300 0.156 0.000 1.111 170 R HN 0.824 nan 8.270 nan 0.000 0.452 171 Q N 2.137 122.096 119.800 0.266 0.000 2.462 171 Q HA 0.525 4.865 4.340 -0.000 0.000 0.285 171 Q C -1.553 174.621 176.000 0.291 0.000 1.035 171 Q CA -1.308 54.654 55.803 0.265 0.000 0.799 171 Q CB 2.650 31.554 28.738 0.276 0.000 1.452 171 Q HN 0.509 nan 8.270 nan 0.000 0.404 172 K N 0.261 120.828 120.400 0.279 0.000 2.512 172 K HA 0.775 5.094 4.320 -0.000 0.000 0.263 172 K C -1.815 174.999 176.600 0.357 0.000 0.966 172 K CA -0.853 55.621 56.287 0.311 0.000 0.851 172 K CB 2.337 34.992 32.500 0.258 0.000 1.395 172 K HN 0.583 nan 8.250 nan 0.000 0.440 173 F N 0.419 120.488 119.950 0.198 0.000 2.596 173 F HA 0.400 4.927 4.527 -0.000 0.000 0.311 173 F C -1.632 174.273 175.800 0.175 0.000 1.116 173 F CA -0.137 57.953 58.000 0.152 0.000 0.957 173 F CB 2.720 41.791 39.000 0.119 0.000 1.250 173 F HN 0.587 nan 8.300 nan 0.000 0.444 174 T N 6.671 120.861 114.554 -0.606 0.000 2.792 174 T HA 0.409 4.759 4.350 -0.000 0.000 0.280 174 T C -0.961 173.501 174.700 -0.398 0.000 0.990 174 T CA -0.267 61.659 62.100 -0.291 0.000 0.960 174 T CB 0.811 69.572 68.868 -0.178 0.000 0.939 174 T HN 0.471 nan 8.240 nan 0.000 0.439 180 E N 1.490 121.299 120.200 -0.651 0.000 2.608 180 E HA 0.379 4.729 4.350 -0.000 0.000 0.259 180 E C 1.265 177.753 176.600 -0.186 0.000 0.951 180 E CA 1.672 57.899 56.400 -0.287 0.000 0.945 180 E CB 0.514 30.166 29.700 -0.079 0.000 0.916 180 E HN 1.846 nan 8.360 nan 0.000 0.477 181 G N 3.635 112.418 108.800 -0.028 0.000 2.232 181 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.226 181 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.226 181 G C 0.507 175.440 174.900 0.056 0.000 0.996 181 G CA -0.087 45.029 45.100 0.027 0.000 0.626 181 G HN 0.524 nan 8.290 nan 0.000 0.509 182 N N 1.072 119.782 118.700 0.017 0.000 2.321 182 N HA 0.397 5.137 4.740 -0.000 0.000 0.242 182 N C 1.340 177.050 175.510 0.333 0.000 1.141 182 N CA 0.388 53.506 53.050 0.114 0.000 0.864 182 N CB 0.487 38.980 38.487 0.010 0.000 1.100 182 N HN 0.450 nan 8.380 nan 0.000 0.510 183 E N 0.888 121.316 120.200 0.380 0.000 2.097 183 E HA -0.195 4.155 4.350 -0.000 0.000 0.196 183 E C 1.169 177.770 176.600 0.002 0.000 1.000 183 E CA 1.208 57.767 56.400 0.265 0.000 0.804 183 E CB -0.066 29.748 29.700 0.191 0.000 0.740 183 E HN 0.513 nan 8.360 nan 0.000 0.454 184 E N 0.491 120.713 120.200 0.036 0.000 2.333 184 E HA -0.178 4.172 4.350 -0.000 0.000 0.198 184 E C 1.393 178.004 176.600 0.019 0.000 1.007 184 E CA 0.685 57.096 56.400 0.018 0.000 0.845 184 E CB -0.091 29.699 29.700 0.150 0.000 0.766 184 E HN 0.437 nan 8.360 nan 0.000 0.507 185 E N 0.261 120.494 120.200 0.055 0.000 2.481 185 E HA -0.055 4.295 4.350 -0.000 0.000 0.195 185 E C 1.928 178.405 176.600 -0.206 0.000 1.047 185 E CA 0.583 56.968 56.400 -0.024 0.000 0.867 185 E CB 0.143 29.954 29.700 0.186 0.000 0.858 185 E HN 0.481 nan 8.360 nan 0.000 0.513 186 I N -3.257 117.233 120.570 -0.133 0.000 4.592 186 I HA 0.049 4.219 4.170 -0.000 0.000 0.329 186 I C 1.867 177.759 176.117 -0.374 0.000 1.309 186 I CA -0.047 61.110 61.300 -0.238 0.000 1.243 186 I CB 0.264 38.205 38.000 -0.098 0.000 1.241 186 I HN -0.131 nan 8.210 nan 0.000 0.434 187 V N -0.357 119.351 119.914 -0.342 0.000 3.241 187 V HA 0.052 4.172 4.120 -0.000 0.000 0.269 187 V C 1.793 177.698 176.094 -0.315 0.000 1.151 187 V CA 1.242 63.264 62.300 -0.464 0.000 1.158 187 V CB -0.688 30.899 31.823 -0.392 0.000 0.764 187 V HN 0.521 nan 8.190 nan 0.000 0.508 188 L N 0.510 121.617 121.223 -0.194 0.000 2.590 188 L HA 0.535 4.875 4.340 -0.000 0.000 0.227 188 L C 1.642 178.437 176.870 -0.125 0.000 1.099 188 L CA 0.369 55.132 54.840 -0.128 0.000 0.872 188 L CB -0.152 41.838 42.059 -0.116 0.000 1.088 188 L HN 0.323 nan 8.230 nan 0.000 0.479 189 A N 1.198 123.930 122.820 -0.146 0.000 2.491 189 A HA 0.320 4.639 4.320 -0.000 0.000 0.261 189 A C 0.197 177.763 177.584 -0.029 0.000 1.101 189 A CA 0.028 52.030 52.037 -0.058 0.000 0.772 189 A CB -0.011 18.932 19.000 -0.094 0.000 1.043 189 A HN 0.269 nan 8.150 nan 0.000 0.501 190 R N 1.119 121.563 120.500 -0.093 0.000 2.549 190 R HA 0.434 4.774 4.340 -0.000 0.000 0.267 190 R C 0.131 176.132 176.300 -0.498 0.000 1.045 190 R CA -0.450 55.513 56.100 -0.228 0.000 1.115 190 R CB 0.643 30.836 30.300 -0.178 0.000 1.121 190 R HN 0.676 nan 8.270 nan 0.000 0.543 191 T N 2.672 116.752 114.554 -0.790 0.000 2.928 191 T HA 0.159 4.509 4.350 -0.000 0.000 0.305 191 T C -0.342 174.169 174.700 -0.315 0.000 1.035 191 T CA 0.547 62.197 62.100 -0.750 0.000 1.145 191 T CB -0.082 68.632 68.868 -0.255 0.000 0.963 191 T HN 0.373 nan 8.240 nan 0.000 0.545 192 F N 0.099 119.806 119.950 -0.406 0.000 2.664 192 F HA 0.905 5.432 4.527 -0.000 0.000 0.329 192 F C -0.601 174.966 175.800 -0.388 0.000 1.090 192 F CA -1.727 56.045 58.000 -0.380 0.000 0.978 192 F CB 1.399 40.144 39.000 -0.425 0.000 1.378 192 F HN 0.626 nan 8.300 nan 0.000 0.495 193 A N 1.208 123.803 122.820 -0.375 0.000 2.518 193 A HA 0.528 4.848 4.320 -0.000 0.000 0.295 193 A C -1.715 175.601 177.584 -0.447 0.000 1.052 193 A CA -0.707 51.045 52.037 -0.474 0.000 0.824 193 A CB -0.089 18.717 19.000 -0.323 0.000 1.325 193 A HN 0.734 nan 8.150 nan 0.000 0.394 194 F N 2.655 122.399 119.950 -0.344 0.000 2.557 194 F HA 0.075 4.602 4.527 -0.000 0.000 0.384 194 F C 1.767 177.175 175.800 -0.654 0.000 1.057 194 F CA 0.359 57.914 58.000 -0.742 0.000 1.169 194 F CB 0.779 38.884 39.000 -1.491 0.000 1.070 194 F HN 0.862 nan 8.300 nan 0.000 0.554 195 D N 2.871 123.157 120.400 -0.191 0.000 2.203 195 D HA -0.302 4.338 4.640 -0.000 0.000 0.199 195 D C 1.586 177.900 176.300 0.022 0.000 0.997 195 D CA 1.384 55.331 54.000 -0.090 0.000 0.863 195 D CB -0.968 39.846 40.800 0.025 0.000 0.928 195 D HN 0.724 nan 8.370 nan 0.000 0.458 196 W N 0.723 122.115 121.300 0.153 0.000 2.961 196 W HA 0.283 4.943 4.660 -0.000 0.000 0.240 196 W C 0.994 177.580 176.519 0.112 0.000 1.305 196 W CA 0.008 57.420 57.345 0.112 0.000 1.465 196 W CB -0.442 29.073 29.460 0.093 0.000 1.135 196 W HN -0.028 nan 8.180 nan 0.000 0.688 197 E N 0.198 120.365 120.200 -0.056 0.000 2.539 197 E HA 0.107 4.457 4.350 -0.000 0.000 0.215 197 E C 1.902 178.521 176.600 0.032 0.000 0.965 197 E CA -0.089 56.340 56.400 0.048 0.000 1.019 197 E CB 0.060 29.751 29.700 -0.016 0.000 1.059 197 E HN 0.324 nan 8.360 nan 0.000 0.496 198 I N 1.647 122.199 120.570 -0.029 0.000 2.286 198 I HA -0.263 3.907 4.170 -0.000 0.000 0.248 198 I C 2.127 178.234 176.117 -0.018 0.000 1.115 198 I CA 1.354 62.620 61.300 -0.057 0.000 1.392 198 I CB -0.147 37.799 38.000 -0.090 0.000 1.065 198 I HN 0.126 nan 8.210 nan 0.000 0.418 199 E N -0.106 120.115 120.200 0.035 0.000 2.051 199 E HA -0.308 4.042 4.350 -0.000 0.000 0.192 199 E C 2.071 178.708 176.600 0.061 0.000 0.991 199 E CA 1.653 58.080 56.400 0.046 0.000 0.799 199 E CB -0.297 29.449 29.700 0.076 0.000 0.748 199 E HN 0.539 nan 8.360 nan 0.000 0.449 200 H N 1.093 120.172 119.070 0.015 0.000 2.290 200 H HA -0.108 4.448 4.556 -0.000 0.000 0.298 200 H C 1.978 177.290 175.328 -0.027 0.000 1.087 200 H CA 1.908 57.968 56.048 0.019 0.000 1.291 200 H CB -0.331 29.466 29.762 0.058 0.000 1.369 200 H HN 0.063 nan 8.280 nan 0.000 0.492 201 I N 0.302 120.740 120.570 -0.219 0.000 2.194 201 I HA -0.305 3.865 4.170 -0.000 0.000 0.246 201 I C 2.320 178.294 176.117 -0.238 0.000 1.093 201 I CA 1.408 62.496 61.300 -0.354 0.000 1.355 201 I CB -0.281 37.541 38.000 -0.296 0.000 1.046 201 I HN 0.257 nan 8.210 nan 0.000 0.413 202 K N 0.680 120.995 120.400 -0.141 0.000 2.097 202 K HA -0.179 4.141 4.320 -0.000 0.000 0.205 202 K C 2.092 178.635 176.600 -0.096 0.000 1.050 202 K CA 1.166 57.396 56.287 -0.095 0.000 0.938 202 K CB -0.343 32.122 32.500 -0.058 0.000 0.718 202 K HN 0.091 nan 8.250 nan 0.000 0.442 203 K N 1.195 121.535 120.400 -0.100 0.000 2.147 203 K HA -0.087 4.233 4.320 -0.000 0.000 0.205 203 K C 1.573 178.111 176.600 -0.104 0.000 1.049 203 K CA 0.793 57.035 56.287 -0.074 0.000 0.936 203 K CB -0.086 32.399 32.500 -0.025 0.000 0.722 203 K HN 0.101 nan 8.250 nan 0.000 0.446 204 V N -2.662 117.135 119.914 -0.194 0.000 3.490 204 V HA 0.361 4.481 4.120 -0.000 0.000 0.315 204 V C 0.852 176.871 176.094 -0.125 0.000 1.284 204 V CA 0.291 62.494 62.300 -0.160 0.000 1.233 204 V CB -0.698 30.992 31.823 -0.221 0.000 1.101 204 V HN 0.330 nan 8.190 nan 0.000 0.425 205 G N 0.241 108.976 108.800 -0.108 0.000 2.153 205 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.252 205 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.252 205 G C -0.139 174.701 174.900 -0.099 0.000 0.994 205 G CA 0.812 45.858 45.100 -0.090 0.000 0.698 205 G HN 0.605 nan 8.290 nan 0.000 0.521 206 L N -1.623 119.530 121.223 -0.117 0.000 2.267 206 L HA 0.742 5.082 4.340 -0.000 0.000 0.264 206 L C 1.871 178.762 176.870 0.034 0.000 1.021 206 L CA -0.525 54.268 54.840 -0.077 0.000 0.861 206 L CB 1.010 42.920 42.059 -0.249 0.000 1.443 206 L HN 0.873 nan 8.230 nan 0.000 0.475 207 G N 0.002 108.967 108.800 0.274 0.000 2.233 207 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.270 207 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.270 207 G C 0.839 175.733 174.900 -0.009 0.000 1.011 207 G CA 0.949 46.095 45.100 0.075 0.000 0.762 207 G HN 0.704 nan 8.290 nan 0.000 0.511 208 K N -0.488 119.916 120.400 0.007 0.000 2.283 208 K HA 0.052 4.372 4.320 -0.000 0.000 0.202 208 K C 2.386 178.969 176.600 -0.027 0.000 1.048 208 K CA 0.992 57.270 56.287 -0.016 0.000 0.948 208 K CB -0.001 32.494 32.500 -0.008 0.000 0.742 208 K HN 0.389 nan 8.250 nan 0.000 0.458 209 G N 0.758 109.533 108.800 -0.042 0.000 3.277 209 G HA2 0.101 4.061 3.960 -0.000 0.000 0.243 209 G HA3 0.101 4.061 3.960 -0.000 0.000 0.243 209 G C 0.391 175.248 174.900 -0.071 0.000 1.107 209 G CA -0.246 44.825 45.100 -0.049 0.000 0.771 209 G HN 0.232 nan 8.290 nan 0.000 0.544 210 G N 0.552 109.298 108.800 -0.089 0.000 2.441 210 G HA2 0.448 4.408 3.960 -0.000 0.000 0.243 210 G HA3 0.448 4.408 3.960 -0.000 0.000 0.243 210 G C 0.137 174.987 174.900 -0.084 0.000 1.281 210 G CA 0.810 45.847 45.100 -0.104 0.000 0.854 210 G HN 0.936 nan 8.290 nan 0.000 0.560 211 S N 0.823 116.474 115.700 -0.083 0.000 2.643 211 S HA 0.318 4.788 4.470 -0.000 0.000 0.270 211 S C 0.635 175.193 174.600 -0.070 0.000 1.166 211 S CA -0.902 57.257 58.200 -0.068 0.000 0.815 211 S CB 0.824 63.995 63.200 -0.049 0.000 1.139 211 S HN 0.383 nan 8.310 nan 0.000 0.472 212 L N 0.758 121.947 121.223 -0.056 0.000 2.633 212 L HA 0.089 4.429 4.340 -0.000 0.000 0.235 212 L C 2.061 178.902 176.870 -0.047 0.000 1.163 212 L CA 0.719 55.531 54.840 -0.047 0.000 0.859 212 L CB -0.564 41.482 42.059 -0.022 0.000 0.973 212 L HN 0.697 nan 8.230 nan 0.000 0.451 213 K N 0.499 120.871 120.400 -0.047 0.000 2.262 213 K HA -0.019 4.301 4.320 -0.000 0.000 0.200 213 K C 1.271 177.838 176.600 -0.054 0.000 1.049 213 K CA 1.113 57.373 56.287 -0.044 0.000 0.979 213 K CB 0.125 32.606 32.500 -0.032 0.000 0.773 213 K HN 0.423 nan 8.250 nan 0.000 0.474 214 N N -0.709 117.953 118.700 -0.063 0.000 2.181 214 N HA -0.042 4.698 4.740 -0.000 0.000 0.207 214 N C -0.198 175.257 175.510 -0.091 0.000 1.182 214 N CA -0.112 52.897 53.050 -0.069 0.000 0.893 214 N CB 0.953 39.403 38.487 -0.062 0.000 1.032 214 N HN -0.068 nan 8.380 nan 0.000 0.513 215 T N -0.953 113.542 114.554 -0.100 0.000 2.952 215 T HA 0.406 4.756 4.350 -0.000 0.000 0.305 215 T C -1.334 173.304 174.700 -0.104 0.000 1.064 215 T CA -0.976 61.051 62.100 -0.122 0.000 1.008 215 T CB 1.102 69.879 68.868 -0.151 0.000 1.078 215 T HN 0.075 nan 8.240 nan 0.000 0.459 216 L N 5.237 126.402 121.223 -0.096 0.000 2.456 216 L HA 0.535 4.875 4.340 -0.000 0.000 0.277 216 L C -0.614 176.217 176.870 -0.064 0.000 1.124 216 L CA 0.092 54.894 54.840 -0.062 0.000 0.880 216 L CB 0.176 42.199 42.059 -0.060 0.000 1.192 216 L HN 0.613 nan 8.230 nan 0.000 0.463 217 V N 7.270 127.167 119.914 -0.028 0.000 2.364 217 V HA 0.373 4.493 4.120 -0.000 0.000 0.272 217 V C 0.245 176.435 176.094 0.161 0.000 1.036 217 V CA -0.484 61.794 62.300 -0.038 0.000 0.880 217 V CB 1.055 32.788 31.823 -0.149 0.000 0.991 217 V HN 0.588 nan 8.190 nan 0.000 0.460 218 L N 4.396 125.678 121.223 0.098 0.000 2.334 218 L HA 0.855 5.195 4.340 -0.000 0.000 0.276 218 L C 0.756 177.875 176.870 0.416 0.000 1.014 218 L CA -0.343 54.661 54.840 0.274 0.000 0.815 218 L CB 1.842 43.967 42.059 0.111 0.000 1.268 218 L HN 0.708 nan 8.230 nan 0.000 0.428 219 G N 0.381 109.509 108.800 0.547 0.000 2.705 219 G HA2 0.303 4.263 3.960 -0.000 0.000 0.299 219 G HA3 0.303 4.263 3.960 -0.000 0.000 0.299 219 G C 0.377 175.647 174.900 0.617 0.000 1.315 219 G CA -0.449 45.003 45.100 0.586 0.000 1.045 219 G HN 0.484 nan 8.290 nan 0.000 0.517 220 K N 0.189 120.935 120.400 0.577 0.000 2.152 220 K HA -0.073 4.247 4.320 -0.000 0.000 0.206 220 K C 0.892 177.754 176.600 0.437 0.000 1.048 220 K CA 1.800 58.347 56.287 0.435 0.000 0.933 220 K CB 0.098 32.732 32.500 0.223 0.000 0.721 220 K HN 0.771 nan 8.250 nan 0.000 0.447 221 D N -0.954 119.700 120.400 0.423 0.000 2.672 221 D HA 0.028 4.668 4.640 -0.000 0.000 0.287 221 D C -0.177 176.178 176.300 0.090 0.000 1.559 221 D CA -0.222 54.003 54.000 0.376 0.000 0.796 221 D CB 0.274 41.172 40.800 0.163 0.000 1.181 221 D HN 0.150 nan 8.370 nan 0.000 0.458 222 K N -0.905 119.607 120.400 0.186 0.000 2.522 222 K HA 0.645 4.965 4.320 -0.000 0.000 0.275 222 K C -1.540 175.096 176.600 0.060 0.000 1.006 222 K CA -0.936 55.304 56.287 -0.078 0.000 0.890 222 K CB 2.423 34.797 32.500 -0.210 0.000 1.475 222 K HN -0.150 nan 8.250 nan 0.000 0.441 223 V N 2.795 122.658 119.914 -0.086 0.000 2.376 223 V HA 0.178 4.298 4.120 -0.000 0.000 0.287 223 V C -0.131 175.940 176.094 -0.038 0.000 1.015 223 V CA -0.621 61.700 62.300 0.035 0.000 0.834 223 V CB 0.560 32.388 31.823 0.008 0.000 1.001 223 V HN 0.774 nan 8.190 nan 0.000 0.428 224 Y N 2.049 122.361 120.300 0.020 0.000 2.200 224 Y HA -0.093 4.457 4.550 -0.000 0.000 0.290 224 Y C 1.423 177.311 175.900 -0.020 0.000 1.137 224 Y CA 0.697 58.797 58.100 0.001 0.000 1.163 224 Y CB -0.254 38.208 38.460 0.003 0.000 0.988 224 Y HN 0.597 nan 8.280 nan 0.000 0.518 225 N N 2.729 121.505 118.700 0.127 0.000 2.412 225 N HA -0.052 4.688 4.740 -0.000 0.000 0.258 225 N C -1.683 173.828 175.510 0.002 0.000 1.236 225 N CA -0.450 52.624 53.050 0.040 0.000 0.882 225 N CB 0.157 38.645 38.487 0.001 0.000 1.066 225 N HN 0.124 nan 8.380 nan 0.000 0.465 226 P HA -0.191 nan 4.420 nan 0.000 0.220 226 P C 0.732 178.005 177.300 -0.046 0.000 1.148 226 P CA 1.166 64.249 63.100 -0.027 0.000 0.803 226 P CB 0.283 31.970 31.700 -0.021 0.000 0.782 227 E N 0.579 120.747 120.200 -0.053 0.000 2.418 227 E HA 0.023 4.373 4.350 -0.000 0.000 0.197 227 E C 1.159 177.707 176.600 -0.087 0.000 1.026 227 E CA 0.941 57.296 56.400 -0.074 0.000 0.862 227 E CB -0.979 28.670 29.700 -0.086 0.000 0.799 227 E HN 0.199 nan 8.360 nan 0.000 0.518 228 G N 1.351 110.107 108.800 -0.073 0.000 2.697 228 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.240 228 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.240 228 G C -0.287 174.556 174.900 -0.094 0.000 1.346 228 G CA 0.032 45.086 45.100 -0.078 0.000 0.887 228 G HN 0.242 nan 8.290 nan 0.000 0.569 229 L N 0.129 121.295 121.223 -0.095 0.000 2.350 229 L HA 0.496 4.836 4.340 -0.000 0.000 0.275 229 L C 1.842 178.594 176.870 -0.197 0.000 1.099 229 L CA -0.488 54.283 54.840 -0.115 0.000 0.808 229 L CB 1.257 43.277 42.059 -0.064 0.000 1.149 229 L HN 0.744 nan 8.230 nan 0.000 0.442 230 R N 1.890 122.210 120.500 -0.300 0.000 2.148 230 R HA -0.005 4.335 4.340 -0.000 0.000 0.223 230 R C -0.730 175.060 176.300 -0.851 0.000 1.088 230 R CA 1.282 57.009 56.100 -0.622 0.000 0.985 230 R CB 0.034 29.863 30.300 -0.784 0.000 0.880 230 R HN 0.554 nan 8.270 nan 0.000 0.451 231 Y N -0.462 119.769 120.300 -0.116 0.000 2.544 231 Y HA 0.191 4.740 4.550 -0.000 0.000 0.342 231 Y C 0.657 176.511 175.900 -0.076 0.000 1.062 231 Y CA -0.973 57.071 58.100 -0.093 0.000 1.023 231 Y CB 1.552 39.938 38.460 -0.124 0.000 1.308 231 Y HN -0.026 nan 8.280 nan 0.000 0.457 232 E N 0.997 121.266 120.200 0.115 0.000 2.267 232 E HA -0.218 4.132 4.350 -0.000 0.000 0.197 232 E C -0.137 176.502 176.600 0.066 0.000 0.998 232 E CA 1.855 58.303 56.400 0.080 0.000 0.830 232 E CB -0.259 29.493 29.700 0.088 0.000 0.751 232 E HN 0.798 nan 8.360 nan 0.000 0.491 233 N N 0.408 119.146 118.700 0.063 0.000 2.401 233 N HA 0.037 4.777 4.740 -0.000 0.000 0.264 233 N C 0.952 176.402 175.510 -0.100 0.000 1.238 233 N CA 0.037 53.086 53.050 -0.000 0.000 0.889 233 N CB 0.423 38.952 38.487 0.071 0.000 1.196 233 N HN 0.227 nan 8.380 nan 0.000 0.511 234 E N 0.838 120.998 120.200 -0.065 0.000 2.130 234 E HA -0.130 4.220 4.350 -0.000 0.000 0.196 234 E C -0.902 175.568 176.600 -0.216 0.000 0.998 234 E CA 1.337 57.693 56.400 -0.074 0.000 0.806 234 E CB -0.389 29.301 29.700 -0.016 0.000 0.738 234 E HN 0.303 nan 8.360 nan 0.000 0.459 235 P HA -0.171 nan 4.420 nan 0.000 0.215 235 P C 1.640 178.766 177.300 -0.290 0.000 1.157 235 P CA 2.014 64.619 63.100 -0.824 0.000 0.868 235 P CB -0.143 30.633 31.700 -1.541 0.000 0.788 236 V N -2.156 117.700 119.914 -0.098 0.000 2.515 236 V HA -0.128 3.992 4.120 -0.000 0.000 0.250 236 V C 2.171 178.250 176.094 -0.024 0.000 1.058 236 V CA 1.390 63.746 62.300 0.093 0.000 1.064 236 V CB -1.330 30.701 31.823 0.347 0.000 0.675 236 V HN -0.024 nan 8.190 nan 0.000 0.461 237 R N -0.225 120.158 120.500 -0.195 0.000 2.092 237 R HA -0.138 4.202 4.340 -0.000 0.000 0.231 237 R C 2.396 178.606 176.300 -0.150 0.000 1.119 237 R CA 1.903 57.774 56.100 -0.382 0.000 0.970 237 R CB -0.603 29.275 30.300 -0.702 0.000 0.864 237 R HN 0.705 nan 8.270 nan 0.000 0.440 238 H N 1.125 120.118 119.070 -0.129 0.000 2.389 238 H HA -0.013 4.543 4.556 -0.000 0.000 0.299 238 H C 1.799 177.155 175.328 0.047 0.000 1.081 238 H CA 1.398 57.449 56.048 0.005 0.000 1.345 238 H CB 0.270 30.091 29.762 0.099 0.000 1.393 238 H HN -0.139 nan 8.280 nan 0.000 0.520 239 K N 0.022 120.372 120.400 -0.084 0.000 2.097 239 K HA -0.081 4.239 4.320 -0.000 0.000 0.206 239 K C 2.258 178.685 176.600 -0.289 0.000 1.049 239 K CA 1.031 57.087 56.287 -0.385 0.000 0.933 239 K CB -0.534 31.221 32.500 -1.242 0.000 0.717 239 K HN 0.236 nan 8.250 nan 0.000 0.442 240 V N 1.010 120.849 119.914 -0.126 0.000 2.358 240 V HA -0.219 3.901 4.120 -0.000 0.000 0.246 240 V C 2.109 178.167 176.094 -0.061 0.000 1.047 240 V CA 1.509 63.824 62.300 0.025 0.000 1.035 240 V CB -0.539 31.401 31.823 0.194 0.000 0.658 240 V HN 0.131 nan 8.190 nan 0.000 0.452 241 F N 1.520 121.309 119.950 -0.269 0.000 2.102 241 F HA -0.195 4.332 4.527 -0.000 0.000 0.298 241 F C 2.174 177.826 175.800 -0.248 0.000 1.105 241 F CA 2.025 59.833 58.000 -0.321 0.000 1.239 241 F CB -0.424 38.324 39.000 -0.421 0.000 0.991 241 F HN 0.212 nan 8.300 nan 0.000 0.474 242 D N 0.305 120.542 120.400 -0.272 0.000 2.097 242 D HA -0.180 4.459 4.640 -0.000 0.000 0.195 242 D C 2.288 178.521 176.300 -0.110 0.000 0.989 242 D CA 1.448 55.355 54.000 -0.155 0.000 0.827 242 D CB -0.746 40.001 40.800 -0.088 0.000 0.966 242 D HN 0.321 nan 8.370 nan 0.000 0.456 243 L N 1.011 122.165 121.223 -0.115 0.000 2.042 243 L HA -0.111 4.229 4.340 -0.000 0.000 0.210 243 L C 2.088 178.875 176.870 -0.139 0.000 1.076 243 L CA 1.355 56.146 54.840 -0.081 0.000 0.749 243 L CB -0.576 41.461 42.059 -0.037 0.000 0.893 243 L HN 0.039 nan 8.230 nan 0.000 0.432 244 I N -0.657 119.786 120.570 -0.212 0.000 2.361 244 I HA -0.196 3.974 4.170 -0.000 0.000 0.251 244 I C 2.376 178.433 176.117 -0.100 0.000 1.133 244 I CA 1.133 62.288 61.300 -0.241 0.000 1.413 244 I CB -0.966 36.788 38.000 -0.411 0.000 1.073 244 I HN 0.439 nan 8.210 nan 0.000 0.424 245 G N 0.328 109.016 108.800 -0.187 0.000 2.394 245 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.215 245 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.215 245 G C 1.255 176.173 174.900 0.030 0.000 1.165 245 G CA 0.552 45.600 45.100 -0.086 0.000 0.784 245 G HN 0.257 nan 8.290 nan 0.000 0.535 246 D N 0.545 120.952 120.400 0.013 0.000 2.178 246 D HA -0.038 4.602 4.640 -0.000 0.000 0.201 246 D C 2.563 178.876 176.300 0.023 0.000 0.980 246 D CA 0.326 54.346 54.000 0.034 0.000 0.842 246 D CB -0.123 40.717 40.800 0.068 0.000 0.948 246 D HN 0.267 nan 8.370 nan 0.000 0.472 247 L N -0.156 121.069 121.223 0.003 0.000 2.201 247 L HA -0.184 4.156 4.340 -0.000 0.000 0.212 247 L C 2.213 179.107 176.870 0.041 0.000 1.105 247 L CA 0.637 55.466 54.840 -0.019 0.000 0.775 247 L CB -0.294 41.712 42.059 -0.089 0.000 0.913 247 L HN 0.057 nan 8.230 nan 0.000 0.440 248 Y N 0.540 120.762 120.300 -0.129 0.000 2.574 248 Y HA -0.100 4.450 4.550 -0.000 0.000 0.294 248 Y C 2.065 177.866 175.900 -0.166 0.000 1.142 248 Y CA 0.547 58.456 58.100 -0.318 0.000 1.314 248 Y CB -0.378 37.907 38.460 -0.293 0.000 0.991 248 Y HN 0.126 nan 8.280 nan 0.000 0.555 249 L N -0.631 120.598 121.223 0.010 0.000 2.633 249 L HA -0.186 4.154 4.340 -0.000 0.000 0.235 249 L C 1.899 178.771 176.870 0.003 0.000 1.163 249 L CA 0.456 55.289 54.840 -0.011 0.000 0.859 249 L CB -0.412 41.677 42.059 0.051 0.000 0.973 249 L HN 0.189 nan 8.230 nan 0.000 0.451 250 L N -0.368 120.818 121.223 -0.061 0.000 2.465 250 L HA -0.012 4.328 4.340 -0.000 0.000 0.224 250 L C 1.704 178.529 176.870 -0.075 0.000 1.145 250 L CA 0.837 55.596 54.840 -0.134 0.000 0.834 250 L CB -0.352 41.418 42.059 -0.480 0.000 0.944 250 L HN 0.522 nan 8.230 nan 0.000 0.451 251 G N -1.024 107.699 108.800 -0.128 0.000 2.194 251 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.236 251 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.236 251 G C 0.192 175.016 174.900 -0.127 0.000 0.987 251 G CA 0.130 45.138 45.100 -0.153 0.000 0.635 251 G HN 0.355 nan 8.290 nan 0.000 0.520 252 S N 0.152 115.852 115.700 0.000 0.000 2.570 252 S HA 0.666 5.136 4.470 -0.000 0.000 0.270 252 S C -3.200 171.579 174.600 0.298 0.000 1.149 252 S CA -0.985 57.298 58.200 0.138 0.000 0.837 252 S CB 2.765 66.065 63.200 0.165 0.000 1.124 252 S HN 0.098 nan 8.310 nan 0.000 0.465 253 P HA 0.210 nan 4.420 nan 0.000 0.266 253 P C -1.112 176.509 177.300 0.535 0.000 1.195 253 P CA -0.163 63.119 63.100 0.303 0.000 0.768 253 P CB 0.355 32.232 31.700 0.295 0.000 0.838 254 V N 4.555 124.880 119.914 0.684 0.000 2.547 254 V HA 0.383 4.503 4.120 -0.000 0.000 0.299 254 V C 0.193 176.584 176.094 0.495 0.000 1.040 254 V CA -0.413 62.250 62.300 0.605 0.000 0.913 254 V CB 1.631 33.782 31.823 0.548 0.000 0.992 254 V HN 0.363 nan 8.190 nan 0.000 0.449 255 K N 3.139 123.791 120.400 0.419 0.000 2.483 255 K HA 0.795 5.115 4.320 -0.000 0.000 0.256 255 K C -0.044 176.714 176.600 0.262 0.000 0.961 255 K CA -0.176 56.258 56.287 0.245 0.000 0.873 255 K CB 1.640 34.184 32.500 0.073 0.000 1.107 255 K HN 1.059 nan 8.250 nan 0.000 0.432 256 G N 1.340 110.302 108.800 0.270 0.000 2.338 256 G HA2 0.176 4.136 3.960 -0.000 0.000 0.295 256 G HA3 0.176 4.136 3.960 -0.000 0.000 0.295 256 G C -1.735 173.196 174.900 0.052 0.000 1.461 256 G CA -0.825 44.327 45.100 0.086 0.000 0.817 256 G HN 0.272 nan 8.290 nan 0.000 0.556 257 K N 0.256 120.532 120.400 -0.205 0.000 2.265 257 K HA 0.706 5.026 4.320 -0.000 0.000 0.267 257 K C -1.318 175.121 176.600 -0.267 0.000 0.994 257 K CA -0.619 55.626 56.287 -0.071 0.000 0.860 257 K CB 0.676 33.150 32.500 -0.044 0.000 1.099 257 K HN 0.240 nan 8.250 nan 0.000 0.448 258 F N 3.348 123.387 119.950 0.148 0.000 2.532 258 F HA 0.354 4.881 4.527 -0.000 0.000 0.321 258 F C -0.759 175.168 175.800 0.212 0.000 1.089 258 F CA -0.922 57.177 58.000 0.165 0.000 0.926 258 F CB 1.374 40.462 39.000 0.148 0.000 1.168 258 F HN 0.398 nan 8.300 nan 0.000 0.459 259 Y N 1.725 122.169 120.300 0.240 0.000 2.329 259 Y HA 0.570 5.120 4.550 -0.000 0.000 0.328 259 Y C -0.977 175.012 175.900 0.148 0.000 0.992 259 Y CA -0.775 57.421 58.100 0.161 0.000 1.151 259 Y CB 1.658 40.168 38.460 0.084 0.000 1.150 259 Y HN 0.520 nan 8.280 nan 0.000 0.450 260 S N 7.234 122.604 115.700 -0.550 0.000 2.478 260 S HA 0.527 4.996 4.470 -0.000 0.000 0.312 260 S C -1.673 172.366 174.600 -0.935 0.000 1.094 260 S CA -0.452 57.435 58.200 -0.521 0.000 1.081 260 S CB 0.209 63.324 63.200 -0.142 0.000 1.007 260 S HN 0.548 nan 8.310 nan 0.000 0.475 261 F N 6.030 125.501 119.950 -0.798 0.000 2.347 261 F HA 0.540 5.067 4.527 -0.000 0.000 0.366 261 F C 0.857 176.398 175.800 -0.431 0.000 1.107 261 F CA -0.674 56.956 58.000 -0.616 0.000 1.058 261 F CB 0.193 39.044 39.000 -0.247 0.000 1.236 261 F HN 0.901 nan 8.300 nan 0.000 0.456 262 R N 2.495 122.369 120.500 -1.044 0.000 3.770 262 R HA -0.188 4.152 4.340 -0.000 0.000 0.305 262 R C 0.612 176.777 176.300 -0.225 0.000 1.184 262 R CA 0.579 56.295 56.100 -0.641 0.000 0.823 262 R CB -1.995 27.814 30.300 -0.817 0.000 1.285 262 R HN 0.836 nan 8.270 nan 0.000 0.499 263 G N -0.216 108.495 108.800 -0.148 0.000 2.606 263 G HA2 0.531 4.491 3.960 -0.000 0.000 0.252 263 G HA3 0.531 4.491 3.960 -0.000 0.000 0.252 263 G C 0.397 175.399 174.900 0.170 0.000 1.206 263 G CA 0.298 45.435 45.100 0.063 0.000 0.861 263 G HN 0.281 nan 8.290 nan 0.000 0.561 264 G N -1.707 107.123 108.800 0.049 0.000 2.766 264 G HA2 0.446 4.406 3.960 -0.000 0.000 0.288 264 G HA3 0.446 4.406 3.960 -0.000 0.000 0.288 264 G C 0.454 175.320 174.900 -0.057 0.000 1.408 264 G CA -0.424 44.645 45.100 -0.051 0.000 0.852 264 G HN 0.479 nan 8.290 nan 0.000 0.487 265 H N 0.195 119.266 119.070 0.002 0.000 2.321 265 H HA -0.117 4.439 4.556 -0.000 0.000 0.295 265 H C 2.882 178.189 175.328 -0.034 0.000 1.102 265 H CA 2.016 58.052 56.048 -0.019 0.000 1.266 265 H CB -0.404 29.338 29.762 -0.032 0.000 1.363 265 H HN 0.339 nan 8.280 nan 0.000 0.492 266 S N 0.583 116.321 115.700 0.065 0.000 2.359 266 S HA -0.135 4.335 4.470 -0.000 0.000 0.224 266 S C 2.308 176.916 174.600 0.013 0.000 1.035 266 S CA 1.121 59.324 58.200 0.004 0.000 1.018 266 S CB -0.432 62.746 63.200 -0.037 0.000 0.876 266 S HN 0.146 nan 8.310 nan 0.000 0.448 267 L N 2.457 123.691 121.223 0.018 0.000 2.093 267 L HA -0.003 4.337 4.340 -0.000 0.000 0.208 267 L C 1.651 178.544 176.870 0.039 0.000 1.085 267 L CA 1.466 56.321 54.840 0.025 0.000 0.755 267 L CB -0.882 41.192 42.059 0.025 0.000 0.904 267 L HN 0.138 nan 8.230 nan 0.000 0.435 268 N N -0.672 118.058 118.700 0.049 0.000 2.084 268 N HA -0.156 4.584 4.740 -0.000 0.000 0.190 268 N C 1.869 177.401 175.510 0.036 0.000 1.030 268 N CA 1.741 54.822 53.050 0.052 0.000 0.849 268 N CB -0.623 37.905 38.487 0.069 0.000 1.012 268 N HN 0.238 nan 8.380 nan 0.000 0.423 269 V N 1.396 121.331 119.914 0.035 0.000 2.515 269 V HA -0.158 3.962 4.120 -0.000 0.000 0.250 269 V C 2.387 178.475 176.094 -0.010 0.000 1.058 269 V CA 1.254 63.561 62.300 0.013 0.000 1.064 269 V CB -0.438 31.394 31.823 0.015 0.000 0.675 269 V HN 0.346 nan 8.190 nan 0.000 0.461 270 K N 0.037 120.437 120.400 0.000 0.000 2.026 270 K HA -0.221 4.099 4.320 -0.000 0.000 0.208 270 K C 2.186 178.783 176.600 -0.005 0.000 1.048 270 K CA 1.758 58.041 56.287 -0.006 0.000 0.929 270 K CB -0.236 32.267 32.500 0.006 0.000 0.713 270 K HN 0.353 nan 8.250 nan 0.000 0.439 271 L N 1.023 122.259 121.223 0.023 0.000 2.017 271 L HA -0.147 4.192 4.340 -0.000 0.000 0.208 271 L C 2.029 178.910 176.870 0.018 0.000 1.073 271 L CA 1.428 56.299 54.840 0.051 0.000 0.745 271 L CB -0.464 41.660 42.059 0.108 0.000 0.894 271 L HN 0.002 nan 8.230 nan 0.000 0.432 272 V N -0.081 119.818 119.914 -0.026 0.000 2.287 272 V HA -0.342 3.777 4.120 -0.000 0.000 0.248 272 V C 2.626 178.572 176.094 -0.246 0.000 1.053 272 V CA 2.263 64.496 62.300 -0.113 0.000 1.027 272 V CB -0.679 31.086 31.823 -0.096 0.000 0.646 272 V HN 0.484 nan 8.190 nan 0.000 0.447 273 K N -0.505 119.747 120.400 -0.247 0.000 2.097 273 K HA -0.175 4.145 4.320 -0.000 0.000 0.205 273 K C 2.155 178.646 176.600 -0.182 0.000 1.050 273 K CA 1.487 57.573 56.287 -0.336 0.000 0.938 273 K CB -0.150 32.237 32.500 -0.189 0.000 0.718 273 K HN 0.559 nan 8.250 nan 0.000 0.442 274 E N 0.757 120.909 120.200 -0.080 0.000 2.072 274 E HA -0.116 4.234 4.350 -0.000 0.000 0.190 274 E C 2.067 178.678 176.600 0.020 0.000 0.982 274 E CA 0.673 57.063 56.400 -0.018 0.000 0.803 274 E CB 0.025 29.732 29.700 0.013 0.000 0.755 274 E HN 0.212 nan 8.360 nan 0.000 0.453 275 L N 0.591 121.837 121.223 0.037 0.000 2.017 275 L HA -0.192 4.147 4.340 -0.000 0.000 0.208 275 L C 2.599 179.589 176.870 0.201 0.000 1.073 275 L CA 1.113 56.044 54.840 0.151 0.000 0.745 275 L CB -0.439 41.726 42.059 0.178 0.000 0.894 275 L HN 0.142 nan 8.230 nan 0.000 0.432 276 A N -0.183 122.653 122.820 0.026 0.000 1.902 276 A HA -0.263 4.057 4.320 -0.000 0.000 0.217 276 A C 2.379 180.021 177.584 0.097 0.000 1.181 276 A CA 1.981 54.062 52.037 0.073 0.000 0.623 276 A CB -0.456 18.443 19.000 -0.168 0.000 0.818 276 A HN 0.329 nan 8.150 nan 0.000 0.443 277 K N -0.049 120.365 120.400 0.024 0.000 1.991 277 K HA -0.189 4.131 4.320 -0.000 0.000 0.212 277 K C 2.057 178.693 176.600 0.060 0.000 1.049 277 K CA 1.834 58.142 56.287 0.035 0.000 0.932 277 K CB -0.217 32.288 32.500 0.007 0.000 0.717 277 K HN 0.444 nan 8.250 nan 0.000 0.441 278 K N 0.178 120.619 120.400 0.070 0.000 2.063 278 K HA -0.144 4.176 4.320 -0.000 0.000 0.208 278 K C 1.065 177.708 176.600 0.073 0.000 1.048 278 K CA 1.324 57.651 56.287 0.066 0.000 0.928 278 K CB -0.002 32.539 32.500 0.069 0.000 0.713 278 K HN 0.318 nan 8.250 nan 0.000 0.442 279 Q N 0.000 119.871 119.800 0.118 0.000 2.315 279 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 279 Q CA 0.000 55.859 55.803 0.093 0.000 1.022 279 Q CB 0.000 28.768 28.738 0.050 0.000 1.108 279 Q HN 0.000 nan 8.270 nan 0.000 0.481