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 2fzw_1_A DATA FIRST_RESID 1 DATA SEQUENCE ANEVIKCKAA VAWEAGKPLS IEEIEVAPPK AHEVRIKIIA TAVCHTDAYT DATA SEQUENCE LSGADPEGCF PVILGHLGAG IVESVGEGVT KLKAGDTVIP LYIPQCGECK DATA SEQUENCE FCLNPKTNLC QKIRVTQGKG LMPDGTSRFT CKGKTILHYM GTSTFSEYTV DATA SEQUENCE VADISVAKID PLAPLDKVCL LGCGISTGYG AAVNTAKLEP GSVCAVFGLG DATA SEQUENCE GVGLAVIMGC KVAGASRIIG VDINKDKFAR AKEFGATECI NPQDFSKPIQ DATA SEQUENCE EVLIEMTDGG VDYSFECIGN VKVMRAALEA CHKGWGVSVV VGVAASGEEI DATA SEQUENCE ATRPFQLVTG RTWKGTAFGG WKSVESVPKL VSEYMSKKIK VDEFVTHNLS DATA SEQUENCE FDEINKAFEL MHSGKSIRTV VKI 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.573 177.584 -0.018 0.000 1.274 1 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 1 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 2 N N 1.925 120.612 118.700 -0.020 0.000 2.438 2 N HA 0.274 5.014 4.740 -0.000 0.000 0.267 2 N C -0.294 175.200 175.510 -0.028 0.000 1.222 2 N CA 0.007 53.042 53.050 -0.026 0.000 0.930 2 N CB 0.646 39.118 38.487 -0.024 0.000 1.083 2 N HN 0.570 nan 8.380 nan 0.000 0.476 3 E N 1.158 121.336 120.200 -0.036 0.000 2.239 3 E HA 0.289 4.639 4.350 -0.000 0.000 0.261 3 E C -0.011 176.564 176.600 -0.043 0.000 1.016 3 E CA -0.793 55.586 56.400 -0.034 0.000 0.882 3 E CB 1.409 31.090 29.700 -0.033 0.000 1.190 3 E HN 0.114 nan 8.360 nan 0.000 0.415 4 V N 1.776 121.672 119.914 -0.030 0.000 2.655 4 V HA 0.071 4.191 4.120 -0.000 0.000 0.300 4 V C 0.584 176.649 176.094 -0.048 0.000 1.044 4 V CA 0.259 62.544 62.300 -0.026 0.000 1.095 4 V CB 0.164 31.984 31.823 -0.004 0.000 0.952 4 V HN 0.412 nan 8.190 nan 0.000 0.485 5 I N 5.102 125.634 120.570 -0.064 0.000 2.377 5 I HA 0.384 4.554 4.170 -0.000 0.000 0.293 5 I C 0.071 176.167 176.117 -0.034 0.000 0.987 5 I CA -0.591 60.639 61.300 -0.116 0.000 1.185 5 I CB 1.433 39.254 38.000 -0.298 0.000 1.341 5 I HN 0.542 nan 8.210 nan 0.000 0.455 6 K N 6.296 126.684 120.400 -0.020 0.000 2.240 6 K HA 0.563 4.883 4.320 -0.000 0.000 0.271 6 K C -0.789 175.849 176.600 0.063 0.000 1.018 6 K CA -0.503 55.805 56.287 0.035 0.000 0.874 6 K CB 1.350 33.870 32.500 0.033 0.000 1.098 6 K HN 0.765 nan 8.250 nan 0.000 0.458 7 C N -0.133 119.234 119.300 0.112 0.000 3.335 7 C HA 0.563 5.023 4.460 -0.000 0.000 0.356 7 C C -1.019 174.068 174.990 0.160 0.000 1.570 7 C CA -1.253 57.867 59.018 0.169 0.000 1.271 7 C CB 1.050 28.971 27.740 0.301 0.000 1.873 7 C HN 0.875 nan 8.230 nan 0.000 0.439 8 K N 0.968 121.484 120.400 0.193 0.000 2.110 8 K HA 0.756 5.076 4.320 -0.000 0.000 0.263 8 K C -0.515 176.259 176.600 0.291 0.000 0.975 8 K CA 0.157 56.574 56.287 0.218 0.000 0.895 8 K CB 1.414 34.075 32.500 0.268 0.000 1.060 8 K HN 1.361 nan 8.250 nan 0.000 0.448 9 A N 1.683 124.640 122.820 0.228 0.000 2.604 9 A HA 0.647 4.967 4.320 -0.000 0.000 0.295 9 A C -1.705 175.904 177.584 0.041 0.000 1.067 9 A CA -0.746 51.428 52.037 0.227 0.000 0.683 9 A CB 1.553 20.548 19.000 -0.009 0.000 1.281 9 A HN 0.716 nan 8.150 nan 0.000 0.407 10 A N 1.140 123.996 122.820 0.059 0.000 2.294 10 A HA 0.594 4.914 4.320 -0.000 0.000 0.316 10 A C -0.353 177.169 177.584 -0.102 0.000 1.359 10 A CA -0.290 51.670 52.037 -0.129 0.000 0.956 10 A CB -0.272 18.616 19.000 -0.187 0.000 1.155 10 A HN 1.243 nan 8.150 nan 0.000 0.544 11 V N 1.977 121.756 119.914 -0.225 0.000 2.481 11 V HA 0.593 4.712 4.120 -0.000 0.000 0.286 11 V C 0.689 176.552 176.094 -0.386 0.000 1.042 11 V CA -0.225 61.825 62.300 -0.417 0.000 0.928 11 V CB 1.570 32.909 31.823 -0.807 0.000 0.986 11 V HN 0.985 nan 8.190 nan 0.000 0.462 12 A N 3.671 126.315 122.820 -0.294 0.000 2.412 12 A HA 0.407 4.727 4.320 -0.000 0.000 0.334 12 A C 0.179 177.750 177.584 -0.021 0.000 1.419 12 A CA -0.491 51.499 52.037 -0.078 0.000 0.930 12 A CB -0.134 18.935 19.000 0.115 0.000 1.149 12 A HN 0.986 nan 8.150 nan 0.000 0.515 13 W N 1.501 122.821 121.300 0.034 0.000 2.436 13 W HA 0.075 4.735 4.660 -0.000 0.000 0.284 13 W C 1.137 177.629 176.519 -0.045 0.000 1.225 13 W CA 1.206 58.565 57.345 0.023 0.000 1.271 13 W CB 0.365 29.808 29.460 -0.029 0.000 1.114 13 W HN 0.764 nan 8.180 nan 0.000 0.559 14 E N -1.102 119.061 120.200 -0.061 0.000 2.407 14 E HA 0.600 4.950 4.350 -0.000 0.000 0.279 14 E C -0.963 175.087 176.600 -0.918 0.000 1.012 14 E CA -1.161 54.913 56.400 -0.543 0.000 0.800 14 E CB 1.049 30.602 29.700 -0.245 0.000 1.276 14 E HN -0.174 nan 8.360 nan 0.000 0.452 15 A N 0.503 122.514 122.820 -1.349 0.000 2.406 15 A HA 0.515 4.835 4.320 -0.000 0.000 0.243 15 A C 1.317 178.672 177.584 -0.381 0.000 1.082 15 A CA 0.640 52.169 52.037 -0.846 0.000 0.786 15 A CB -0.654 17.995 19.000 -0.585 0.000 1.029 15 A HN 1.625 nan 8.150 nan 0.000 0.495 16 G N -0.036 108.621 108.800 -0.238 0.000 2.166 16 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.260 16 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.260 16 G C 0.153 174.967 174.900 -0.144 0.000 0.986 16 G CA 1.105 46.110 45.100 -0.158 0.000 0.683 16 G HN 0.868 nan 8.290 nan 0.000 0.527 17 K N -0.122 120.177 120.400 -0.168 0.000 2.435 17 K HA 0.515 4.835 4.320 -0.000 0.000 0.251 17 K C -2.688 173.826 176.600 -0.144 0.000 0.954 17 K CA -2.171 54.038 56.287 -0.129 0.000 0.820 17 K CB 2.090 34.528 32.500 -0.104 0.000 1.292 17 K HN -0.076 nan 8.250 nan 0.000 0.436 18 P HA 0.017 nan 4.420 nan 0.000 0.268 18 P C -0.587 176.632 177.300 -0.134 0.000 1.208 18 P CA -0.086 62.928 63.100 -0.143 0.000 0.777 18 P CB 0.421 32.065 31.700 -0.092 0.000 0.875 19 L N 1.222 122.333 121.223 -0.187 0.000 2.456 19 L HA 0.120 4.459 4.340 -0.000 0.000 0.272 19 L C 0.488 177.297 176.870 -0.102 0.000 1.189 19 L CA 0.349 55.096 54.840 -0.154 0.000 0.846 19 L CB 0.183 42.129 42.059 -0.188 0.000 1.111 19 L HN 0.367 nan 8.230 nan 0.000 0.475 20 S N 3.623 119.290 115.700 -0.055 0.000 2.433 20 S HA 0.437 4.907 4.470 -0.000 0.000 0.310 20 S C -0.039 174.532 174.600 -0.049 0.000 1.097 20 S CA -0.652 57.556 58.200 0.015 0.000 1.103 20 S CB 1.117 64.463 63.200 0.243 0.000 0.992 20 S HN 0.250 nan 8.310 nan 0.000 0.469 21 I N 4.353 124.868 120.570 -0.092 0.000 2.505 21 I HA 0.215 4.385 4.170 -0.000 0.000 0.287 21 I C 0.685 176.791 176.117 -0.019 0.000 1.104 21 I CA 0.439 61.656 61.300 -0.139 0.000 1.387 21 I CB -0.318 37.573 38.000 -0.181 0.000 1.404 21 I HN 0.593 nan 8.210 nan 0.000 0.528 22 E N 4.939 125.142 120.200 0.006 0.000 2.410 22 E HA 0.355 4.705 4.350 -0.000 0.000 0.269 22 E C -0.821 175.824 176.600 0.075 0.000 0.937 22 E CA -0.818 55.629 56.400 0.078 0.000 0.793 22 E CB 2.257 32.043 29.700 0.145 0.000 1.314 22 E HN 0.448 nan 8.360 nan 0.000 0.447 23 E N 1.974 122.230 120.200 0.093 0.000 2.109 23 E HA 0.389 4.739 4.350 -0.000 0.000 0.278 23 E C -0.463 176.194 176.600 0.095 0.000 0.954 23 E CA -0.286 56.168 56.400 0.090 0.000 0.779 23 E CB 0.485 30.233 29.700 0.080 0.000 1.093 23 E HN 0.447 nan 8.360 nan 0.000 0.401 24 I N 0.292 120.915 120.570 0.088 0.000 3.170 24 I HA 0.625 4.795 4.170 -0.000 0.000 0.312 24 I C -0.990 175.190 176.117 0.105 0.000 1.085 24 I CA -1.125 60.228 61.300 0.089 0.000 0.999 24 I CB 2.005 40.031 38.000 0.042 0.000 1.233 24 I HN 0.227 nan 8.210 nan 0.000 0.467 25 E N 1.639 121.913 120.200 0.122 0.000 2.199 25 E HA 0.598 4.948 4.350 -0.000 0.000 0.269 25 E C -1.346 175.355 176.600 0.168 0.000 0.899 25 E CA -0.654 55.814 56.400 0.114 0.000 0.772 25 E CB 2.440 32.191 29.700 0.086 0.000 1.155 25 E HN 0.455 nan 8.360 nan 0.000 0.408 26 V N 2.305 122.304 119.914 0.141 0.000 2.350 26 V HA 0.620 4.740 4.120 -0.000 0.000 0.285 26 V C 0.129 176.249 176.094 0.043 0.000 1.014 26 V CA -1.021 61.374 62.300 0.158 0.000 0.831 26 V CB 1.299 33.256 31.823 0.223 0.000 1.000 26 V HN 0.859 nan 8.190 nan 0.000 0.433 27 A N 8.440 131.264 122.820 0.007 0.000 2.406 27 A HA 0.612 4.932 4.320 -0.000 0.000 0.243 27 A C -1.959 175.611 177.584 -0.024 0.000 1.082 27 A CA -0.921 51.109 52.037 -0.013 0.000 0.786 27 A CB -0.112 18.876 19.000 -0.020 0.000 1.029 27 A HN 0.643 nan 8.150 nan 0.000 0.495 28 P HA 0.208 nan 4.420 nan 0.000 0.272 28 P C -2.736 174.548 177.300 -0.026 0.000 1.240 28 P CA -1.230 61.855 63.100 -0.025 0.000 0.791 28 P CB -0.219 31.466 31.700 -0.025 0.000 0.978 29 P HA 0.166 nan 4.420 nan 0.000 0.276 29 P C -0.120 177.161 177.300 -0.031 0.000 1.235 29 P CA 0.199 63.283 63.100 -0.026 0.000 0.772 29 P CB 0.951 32.641 31.700 -0.016 0.000 0.871 30 K N 1.667 122.047 120.400 -0.033 0.000 2.488 30 K HA 0.513 4.833 4.320 -0.000 0.000 0.255 30 K C 0.530 177.109 176.600 -0.035 0.000 1.036 30 K CA -0.781 55.487 56.287 -0.031 0.000 0.990 30 K CB 0.250 32.735 32.500 -0.026 0.000 1.304 30 K HN 0.486 nan 8.250 nan 0.000 0.505 31 A N 1.405 124.207 122.820 -0.031 0.000 2.565 31 A HA -0.061 4.259 4.320 -0.000 0.000 0.237 31 A C -0.084 177.503 177.584 0.006 0.000 1.053 31 A CA 0.390 52.393 52.037 -0.056 0.000 0.755 31 A CB -0.534 18.468 19.000 0.004 0.000 0.980 31 A HN 0.865 nan 8.150 nan 0.000 0.506 32 H N -0.023 119.034 119.070 -0.022 0.000 2.791 32 H HA -0.129 4.427 4.556 -0.000 0.000 0.302 32 H C -0.010 175.300 175.328 -0.031 0.000 1.198 32 H CA 1.657 57.691 56.048 -0.024 0.000 1.145 32 H CB -1.289 28.458 29.762 -0.025 0.000 1.385 32 H HN 0.886 nan 8.280 nan 0.000 0.409 33 E N -0.424 119.788 120.200 0.020 0.000 2.336 33 E HA 0.686 5.036 4.350 -0.000 0.000 0.267 33 E C -0.351 176.249 176.600 -0.001 0.000 0.906 33 E CA -1.052 55.350 56.400 0.004 0.000 0.781 33 E CB 3.026 32.714 29.700 -0.020 0.000 1.261 33 E HN -0.034 nan 8.360 nan 0.000 0.436 34 V N 1.536 121.455 119.914 0.008 0.000 2.638 34 V HA 0.393 4.513 4.120 -0.000 0.000 0.306 34 V C -0.570 175.546 176.094 0.037 0.000 1.052 34 V CA -0.785 61.526 62.300 0.019 0.000 0.885 34 V CB 1.906 33.743 31.823 0.022 0.000 0.999 34 V HN 0.535 nan 8.190 nan 0.000 0.424 35 R N 4.172 124.702 120.500 0.050 0.000 2.265 35 R HA 0.729 5.069 4.340 -0.000 0.000 0.319 35 R C -1.193 175.181 176.300 0.122 0.000 1.006 35 R CA -0.344 55.811 56.100 0.092 0.000 0.880 35 R CB 0.881 31.231 30.300 0.083 0.000 1.077 35 R HN 0.714 nan 8.270 nan 0.000 0.454 36 I N 3.645 124.301 120.570 0.143 0.000 2.474 36 I HA 0.277 4.446 4.170 -0.000 0.000 0.294 36 I C -0.243 175.922 176.117 0.081 0.000 1.005 36 I CA -0.891 60.471 61.300 0.104 0.000 1.113 36 I CB 2.040 40.073 38.000 0.056 0.000 1.289 36 I HN 0.467 nan 8.210 nan 0.000 0.436 37 K N 6.840 127.230 120.400 -0.017 0.000 2.267 37 K HA 0.355 4.675 4.320 -0.000 0.000 0.282 37 K C -0.612 175.829 176.600 -0.265 0.000 1.078 37 K CA -0.582 55.495 56.287 -0.350 0.000 0.903 37 K CB 0.597 32.927 32.500 -0.284 0.000 1.111 37 K HN 0.440 nan 8.250 nan 0.000 0.475 38 I N 6.630 127.018 120.570 -0.304 0.000 2.471 38 I HA -0.041 4.129 4.170 -0.000 0.000 0.286 38 I C 1.290 177.270 176.117 -0.229 0.000 1.079 38 I CA -0.006 61.172 61.300 -0.205 0.000 1.398 38 I CB 0.731 38.625 38.000 -0.177 0.000 1.403 38 I HN 0.745 nan 8.210 nan 0.000 0.530 39 I N 4.530 125.008 120.570 -0.154 0.000 2.927 39 I HA 0.196 4.366 4.170 -0.000 0.000 0.268 39 I C 0.951 177.000 176.117 -0.115 0.000 1.153 39 I CA 0.612 61.833 61.300 -0.131 0.000 1.459 39 I CB -0.052 37.897 38.000 -0.085 0.000 1.149 39 I HN 0.595 nan 8.210 nan 0.000 0.443 40 A N -0.401 122.363 122.820 -0.093 0.000 2.549 40 A HA 0.684 5.004 4.320 -0.000 0.000 0.297 40 A C -0.488 177.072 177.584 -0.041 0.000 1.061 40 A CA -0.255 51.743 52.037 -0.066 0.000 0.690 40 A CB 2.071 21.044 19.000 -0.044 0.000 1.287 40 A HN 0.057 nan 8.150 nan 0.000 0.402 41 T N -0.637 113.914 114.554 -0.006 0.000 2.841 41 T HA 0.856 5.206 4.350 -0.000 0.000 0.296 41 T C -0.988 173.752 174.700 0.067 0.000 1.166 41 T CA 0.357 62.493 62.100 0.059 0.000 1.007 41 T CB 1.637 70.614 68.868 0.181 0.000 1.253 41 T HN 2.298 nan 8.240 nan 0.000 0.511 42 A N 0.884 123.759 122.820 0.091 0.000 2.594 42 A HA 0.824 5.144 4.320 -0.000 0.000 0.291 42 A C -0.628 176.992 177.584 0.060 0.000 1.105 42 A CA -0.375 51.679 52.037 0.027 0.000 0.694 42 A CB 1.248 20.227 19.000 -0.034 0.000 1.291 42 A HN 1.576 nan 8.150 nan 0.000 0.410 43 V N -1.577 118.291 119.914 -0.077 0.000 2.612 43 V HA 0.789 4.909 4.120 -0.000 0.000 0.301 43 V C -0.017 175.973 176.094 -0.174 0.000 1.046 43 V CA -0.663 61.545 62.300 -0.152 0.000 0.946 43 V CB 0.587 32.024 31.823 -0.643 0.000 1.003 43 V HN 1.663 nan 8.190 nan 0.000 0.459 44 C N 4.144 123.395 119.300 -0.082 0.000 2.779 44 C HA 0.578 5.038 4.460 -0.000 0.000 0.314 44 C C 1.635 176.683 174.990 0.096 0.000 1.231 44 C CA -0.363 58.647 59.018 -0.013 0.000 1.652 44 C CB 1.399 29.166 27.740 0.046 0.000 2.198 44 C HN 1.067 nan 8.230 nan 0.000 0.483 45 H N 1.428 120.574 119.070 0.126 0.000 2.426 45 H HA -0.101 4.455 4.556 -0.000 0.000 0.298 45 H C 1.988 177.443 175.328 0.211 0.000 1.107 45 H CA 2.445 58.582 56.048 0.149 0.000 1.298 45 H CB -0.281 29.541 29.762 0.099 0.000 1.377 45 H HN 0.805 nan 8.280 nan 0.000 0.519 46 T N 0.793 115.547 114.554 0.334 0.000 2.788 46 T HA -0.125 4.225 4.350 -0.000 0.000 0.268 46 T C 1.551 176.475 174.700 0.374 0.000 1.044 46 T CA 1.384 63.654 62.100 0.284 0.000 1.139 46 T CB -0.122 68.794 68.868 0.080 0.000 0.867 46 T HN 0.441 nan 8.240 nan 0.000 0.454 47 D N 1.413 122.072 120.400 0.432 0.000 2.117 47 D HA -0.042 4.598 4.640 -0.000 0.000 0.197 47 D C 2.423 178.970 176.300 0.412 0.000 0.987 47 D CA 1.278 55.526 54.000 0.414 0.000 0.829 47 D CB -0.312 40.799 40.800 0.519 0.000 0.961 47 D HN 0.424 nan 8.370 nan 0.000 0.460 48 A N 0.515 123.642 122.820 0.512 0.000 1.933 48 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 48 A C 2.151 179.912 177.584 0.295 0.000 1.175 48 A CA 1.073 53.377 52.037 0.446 0.000 0.628 48 A CB -0.946 18.326 19.000 0.453 0.000 0.814 48 A HN 0.272 nan 8.150 nan 0.000 0.444 49 Y N 1.426 121.837 120.300 0.184 0.000 2.128 49 Y HA -0.198 4.352 4.550 -0.000 0.000 0.284 49 Y C 2.626 178.588 175.900 0.103 0.000 1.154 49 Y CA 2.237 60.410 58.100 0.121 0.000 1.149 49 Y CB -0.870 37.657 38.460 0.110 0.000 0.976 49 Y HN 0.312 nan 8.280 nan 0.000 0.505 50 T N 0.968 115.558 114.554 0.060 0.000 2.737 50 T HA -0.174 4.176 4.350 -0.000 0.000 0.265 50 T C 1.838 176.555 174.700 0.028 0.000 1.038 50 T CA 1.405 63.461 62.100 -0.074 0.000 1.144 50 T CB -0.707 68.098 68.868 -0.105 0.000 0.866 50 T HN 0.290 nan 8.240 nan 0.000 0.434 51 L N 2.130 123.385 121.223 0.053 0.000 2.127 51 L HA -0.075 4.265 4.340 -0.000 0.000 0.211 51 L C 2.506 179.392 176.870 0.026 0.000 1.089 51 L CA 1.941 56.832 54.840 0.086 0.000 0.757 51 L CB -0.869 41.137 42.059 -0.089 0.000 0.899 51 L HN 0.342 nan 8.230 nan 0.000 0.434 52 S N -1.183 114.512 115.700 -0.008 0.000 2.447 52 S HA 0.105 4.575 4.470 -0.000 0.000 0.233 52 S C 1.739 176.301 174.600 -0.063 0.000 1.006 52 S CA 0.680 58.852 58.200 -0.046 0.000 0.957 52 S CB -0.529 62.660 63.200 -0.018 0.000 0.773 52 S HN 0.846 nan 8.310 nan 0.000 0.507 53 G N 0.481 109.260 108.800 -0.035 0.000 2.175 53 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.244 53 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.244 53 G C 0.922 175.764 174.900 -0.096 0.000 0.982 53 G CA 0.182 45.271 45.100 -0.017 0.000 0.641 53 G HN 1.285 nan 8.290 nan 0.000 0.527 54 A N -0.139 122.562 122.820 -0.198 0.000 2.119 54 A HA 0.350 4.670 4.320 -0.000 0.000 0.217 54 A C 1.097 178.432 177.584 -0.414 0.000 1.153 54 A CA 1.555 53.461 52.037 -0.220 0.000 0.692 54 A CB -0.102 18.837 19.000 -0.103 0.000 0.799 54 A HN 0.619 nan 8.150 nan 0.000 0.458 55 D N -0.311 119.675 120.400 -0.690 0.000 2.338 55 D HA 0.292 4.932 4.640 -0.000 0.000 0.255 55 D C -1.681 174.524 176.300 -0.158 0.000 1.237 55 D CA -2.053 51.602 54.000 -0.576 0.000 0.883 55 D CB 1.012 41.471 40.800 -0.568 0.000 1.087 55 D HN -0.007 nan 8.370 nan 0.000 0.485 56 P HA -0.134 nan 4.420 nan 0.000 0.218 56 P C 0.501 177.802 177.300 0.000 0.000 1.146 56 P CA 0.948 64.047 63.100 -0.001 0.000 0.813 56 P CB 0.299 32.017 31.700 0.030 0.000 0.778 57 E N -1.052 119.147 120.200 -0.002 0.000 2.474 57 E HA 0.137 4.487 4.350 -0.000 0.000 0.195 57 E C 1.163 177.744 176.600 -0.032 0.000 1.039 57 E CA 0.095 56.492 56.400 -0.005 0.000 0.881 57 E CB -0.302 29.401 29.700 0.006 0.000 0.970 57 E HN 0.131 nan 8.360 nan 0.000 0.486 58 G N 0.973 109.739 108.800 -0.057 0.000 2.343 58 G HA2 0.202 4.162 3.960 -0.000 0.000 0.254 58 G HA3 0.202 4.162 3.960 -0.000 0.000 0.254 58 G C -0.185 174.610 174.900 -0.174 0.000 1.277 58 G CA -0.074 44.939 45.100 -0.144 0.000 0.909 58 G HN 0.108 nan 8.290 nan 0.000 0.502 59 C N 1.722 120.801 119.300 -0.368 0.000 2.563 59 C HA 0.776 5.236 4.460 -0.000 0.000 0.314 59 C C -0.508 174.136 174.990 -0.576 0.000 1.199 59 C CA -0.704 58.160 59.018 -0.258 0.000 1.564 59 C CB 0.831 28.511 27.740 -0.100 0.000 2.173 59 C HN 0.643 nan 8.230 nan 0.000 0.485 60 F N 1.871 121.820 119.950 -0.003 0.000 2.603 60 F HA 0.645 5.172 4.527 0.000 0.000 0.317 60 F C -1.840 173.980 175.800 0.034 0.000 1.066 60 F CA -1.797 56.200 58.000 -0.006 0.000 0.941 60 F CB 0.979 39.977 39.000 -0.004 0.000 1.291 60 F HN 0.404 nan 8.300 nan 0.000 0.472 61 P HA 0.426 nan 4.420 nan 0.000 0.277 61 P C -1.323 175.948 177.300 -0.049 0.000 1.240 61 P CA -0.303 62.877 63.100 0.133 0.000 0.798 61 P CB 2.348 34.071 31.700 0.038 0.000 0.979 62 V N 2.159 121.988 119.914 -0.141 0.000 3.120 62 V HA 0.420 4.540 4.120 -0.000 0.000 0.303 62 V C -1.208 174.745 176.094 -0.235 0.000 1.238 62 V CA -0.997 61.184 62.300 -0.198 0.000 1.008 62 V CB 2.283 33.930 31.823 -0.294 0.000 1.064 62 V HN 0.391 nan 8.190 nan 0.000 0.434 63 I N 6.214 126.650 120.570 -0.224 0.000 2.306 63 I HA 0.352 4.522 4.170 -0.000 0.000 0.288 63 I C 0.222 176.246 176.117 -0.155 0.000 1.036 63 I CA -0.213 60.948 61.300 -0.231 0.000 1.221 63 I CB 1.164 38.881 38.000 -0.472 0.000 1.385 63 I HN 0.490 nan 8.210 nan 0.000 0.472 64 L N 5.156 126.276 121.223 -0.171 0.000 2.540 64 L HA 0.668 5.008 4.340 -0.000 0.000 0.215 64 L C 0.737 177.143 176.870 -0.773 0.000 1.204 64 L CA -0.418 54.181 54.840 -0.402 0.000 0.841 64 L CB 0.196 42.052 42.059 -0.339 0.000 1.420 64 L HN 0.766 nan 8.230 nan 0.000 0.519 65 G N -0.079 108.188 108.800 -0.888 0.000 3.338 65 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.686 65 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.686 65 G C -0.434 174.364 174.900 -0.170 0.000 1.053 65 G CA -0.126 44.277 45.100 -1.162 0.000 0.852 65 G HN 1.040 nan 8.290 nan 0.000 0.545 66 H N 0.966 119.920 119.070 -0.194 0.000 3.230 66 H HA 0.334 4.890 4.556 -0.000 0.000 0.259 66 H C 0.095 175.417 175.328 -0.011 0.000 1.195 66 H CA -0.400 55.590 56.048 -0.096 0.000 1.112 66 H CB 0.176 29.820 29.762 -0.196 0.000 1.638 66 H HN 0.442 nan 8.280 nan 0.000 0.624 67 L N 1.876 122.960 121.223 -0.231 0.000 2.318 67 L HA 0.689 5.029 4.340 -0.000 0.000 0.277 67 L C -0.123 176.720 176.870 -0.045 0.000 1.008 67 L CA -0.438 54.319 54.840 -0.140 0.000 0.846 67 L CB 1.717 43.661 42.059 -0.192 0.000 1.220 67 L HN 0.436 nan 8.230 nan 0.000 0.423 68 G N 2.276 111.063 108.800 -0.022 0.000 2.660 68 G HA2 0.806 4.766 3.960 -0.000 0.000 0.290 68 G HA3 0.806 4.766 3.960 -0.000 0.000 0.290 68 G C -2.076 172.810 174.900 -0.022 0.000 1.432 68 G CA -0.320 44.770 45.100 -0.016 0.000 0.807 68 G HN 0.633 nan 8.290 nan 0.000 0.485 69 A N -0.966 121.835 122.820 -0.032 0.000 2.520 69 A HA 1.027 5.347 4.320 -0.000 0.000 0.298 69 A C 0.094 177.653 177.584 -0.042 0.000 1.051 69 A CA 0.277 52.294 52.037 -0.033 0.000 0.690 69 A CB 1.784 20.762 19.000 -0.037 0.000 1.281 69 A HN 2.309 nan 8.150 nan 0.000 0.402 70 G N -0.129 108.650 108.800 -0.035 0.000 2.578 70 G HA2 0.602 4.562 3.960 -0.000 0.000 0.302 70 G HA3 0.602 4.562 3.960 -0.000 0.000 0.302 70 G C -1.669 173.215 174.900 -0.027 0.000 1.243 70 G CA -0.433 44.639 45.100 -0.047 0.000 0.843 70 G HN 0.871 nan 8.290 nan 0.000 0.486 71 I N 0.438 120.993 120.570 -0.025 0.000 2.582 71 I HA 0.374 4.544 4.170 -0.000 0.000 0.292 71 I C -0.152 175.978 176.117 0.022 0.000 1.066 71 I CA -1.098 60.202 61.300 -0.001 0.000 1.053 71 I CB 2.406 40.406 38.000 0.000 0.000 1.241 71 I HN 0.180 nan 8.210 nan 0.000 0.421 72 V N 5.453 125.384 119.914 0.029 0.000 2.493 72 V HA -0.034 4.086 4.120 -0.000 0.000 0.292 72 V C 1.308 177.440 176.094 0.063 0.000 1.016 72 V CA 0.408 62.734 62.300 0.044 0.000 1.097 72 V CB 0.743 32.585 31.823 0.031 0.000 0.947 72 V HN 0.863 nan 8.190 nan 0.000 0.479 73 E N 3.337 123.595 120.200 0.098 0.000 2.166 73 E HA 0.020 4.370 4.350 -0.000 0.000 0.192 73 E C 0.623 177.262 176.600 0.064 0.000 0.967 73 E CA 1.040 57.511 56.400 0.118 0.000 0.840 73 E CB 0.754 30.590 29.700 0.227 0.000 0.795 73 E HN 0.868 nan 8.360 nan 0.000 0.470 74 S N -0.943 114.787 115.700 0.050 0.000 2.595 74 S HA 0.485 4.955 4.470 -0.000 0.000 0.270 74 S C -0.687 173.922 174.600 0.014 0.000 1.145 74 S CA -0.443 57.770 58.200 0.022 0.000 0.825 74 S CB 1.442 64.646 63.200 0.008 0.000 1.107 74 S HN 0.170 nan 8.310 nan 0.000 0.461 75 V N -0.918 118.994 119.914 -0.003 0.000 2.914 75 V HA 1.032 5.152 4.120 -0.000 0.000 0.314 75 V C 0.548 176.622 176.094 -0.034 0.000 1.084 75 V CA -0.069 62.222 62.300 -0.015 0.000 0.963 75 V CB 1.138 32.950 31.823 -0.018 0.000 1.025 75 V HN 1.489 nan 8.190 nan 0.000 0.432 76 G N 1.089 109.859 108.800 -0.051 0.000 2.543 76 G HA2 0.501 4.461 3.960 -0.000 0.000 0.290 76 G HA3 0.501 4.461 3.960 -0.000 0.000 0.290 76 G C -0.324 174.507 174.900 -0.116 0.000 1.310 76 G CA -0.816 44.241 45.100 -0.071 0.000 1.025 76 G HN 0.918 nan 8.290 nan 0.000 0.502 77 E N -0.766 119.358 120.200 -0.127 0.000 2.413 77 E HA 0.339 4.689 4.350 -0.000 0.000 0.263 77 E C 1.149 177.558 176.600 -0.319 0.000 1.015 77 E CA 1.017 57.323 56.400 -0.157 0.000 0.916 77 E CB 0.599 30.234 29.700 -0.109 0.000 0.947 77 E HN 0.935 nan 8.360 nan 0.000 0.440 78 G N 1.635 110.266 108.800 -0.280 0.000 2.199 78 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.254 78 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.254 78 G C 0.228 174.927 174.900 -0.334 0.000 0.982 78 G CA 0.103 44.961 45.100 -0.403 0.000 0.632 78 G HN 0.414 nan 8.290 nan 0.000 0.529 79 V N 2.106 121.876 119.914 -0.239 0.000 2.385 79 V HA 0.562 4.682 4.120 -0.000 0.000 0.269 79 V C 1.350 177.417 176.094 -0.044 0.000 1.043 79 V CA 0.975 63.217 62.300 -0.097 0.000 0.906 79 V CB 1.108 32.889 31.823 -0.071 0.000 0.995 79 V HN 0.704 nan 8.190 nan 0.000 0.467 80 T N 0.593 115.142 114.554 -0.008 0.000 2.954 80 T HA 0.142 4.492 4.350 -0.000 0.000 0.252 80 T C 1.255 175.960 174.700 0.008 0.000 0.983 80 T CA -0.265 61.834 62.100 -0.002 0.000 0.941 80 T CB 0.086 68.956 68.868 0.004 0.000 1.141 80 T HN 0.456 nan 8.240 nan 0.000 0.500 81 K N 0.740 121.149 120.400 0.016 0.000 2.366 81 K HA 0.329 4.649 4.320 -0.000 0.000 0.198 81 K C 0.149 176.757 176.600 0.014 0.000 1.044 81 K CA 0.447 56.745 56.287 0.017 0.000 0.973 81 K CB 0.053 32.567 32.500 0.023 0.000 0.767 81 K HN 0.376 nan 8.250 nan 0.000 0.475 82 L N 1.246 122.475 121.223 0.011 0.000 2.354 82 L HA 0.401 4.741 4.340 -0.000 0.000 0.269 82 L C -0.640 176.234 176.870 0.006 0.000 1.005 82 L CA -0.966 53.880 54.840 0.010 0.000 0.819 82 L CB 1.993 44.059 42.059 0.013 0.000 1.311 82 L HN -0.037 nan 8.230 nan 0.000 0.423 83 K N 1.132 121.537 120.400 0.008 0.000 2.533 83 K HA 0.811 5.131 4.320 -0.000 0.000 0.272 83 K C -1.099 175.509 176.600 0.012 0.000 0.985 83 K CA -0.937 55.355 56.287 0.007 0.000 0.876 83 K CB 1.837 34.340 32.500 0.005 0.000 1.452 83 K HN 0.491 nan 8.250 nan 0.000 0.439 84 A N 0.300 123.128 122.820 0.014 0.000 2.567 84 A HA 0.411 4.731 4.320 -0.000 0.000 0.240 84 A C 1.256 178.852 177.584 0.020 0.000 1.053 84 A CA 1.286 53.336 52.037 0.021 0.000 0.755 84 A CB -1.194 17.818 19.000 0.021 0.000 0.978 84 A HN 1.503 nan 8.150 nan 0.000 0.507 85 G N 1.967 110.781 108.800 0.024 0.000 2.232 85 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.226 85 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.226 85 G C -0.028 174.881 174.900 0.015 0.000 0.996 85 G CA 0.207 45.319 45.100 0.019 0.000 0.626 85 G HN 0.816 nan 8.290 nan 0.000 0.509 86 D N 1.784 122.192 120.400 0.015 0.000 2.414 86 D HA 0.445 5.085 4.640 -0.000 0.000 0.242 86 D C 0.600 176.906 176.300 0.010 0.000 1.129 86 D CA 0.767 54.773 54.000 0.012 0.000 0.885 86 D CB 0.932 41.739 40.800 0.012 0.000 1.198 86 D HN 0.136 nan 8.370 nan 0.000 0.437 87 T N 1.354 115.913 114.554 0.007 0.000 2.780 87 T HA 0.474 4.824 4.350 -0.000 0.000 0.294 87 T C 0.314 175.016 174.700 0.003 0.000 0.949 87 T CA -0.605 61.497 62.100 0.004 0.000 1.074 87 T CB 0.658 69.529 68.868 0.005 0.000 0.910 87 T HN 0.256 nan 8.240 nan 0.000 0.501 88 V N 1.030 120.944 119.914 -0.000 0.000 3.181 88 V HA 0.766 4.886 4.120 -0.000 0.000 0.308 88 V C -1.211 174.880 176.094 -0.006 0.000 1.214 88 V CA -1.272 61.027 62.300 -0.000 0.000 1.053 88 V CB 2.097 33.922 31.823 0.004 0.000 1.069 88 V HN 0.796 nan 8.190 nan 0.000 0.441 89 I N 1.766 122.332 120.570 -0.005 0.000 2.478 89 I HA 0.517 4.687 4.170 -0.000 0.000 0.287 89 I C -2.757 173.356 176.117 -0.008 0.000 1.042 89 I CA -1.997 59.299 61.300 -0.007 0.000 1.067 89 I CB 2.846 40.841 38.000 -0.007 0.000 1.233 89 I HN 0.503 nan 8.210 nan 0.000 0.431 90 P HA 0.302 nan 4.420 nan 0.000 0.275 90 P C -1.177 176.107 177.300 -0.027 0.000 1.228 90 P CA -0.121 62.978 63.100 -0.002 0.000 0.786 90 P CB 0.598 32.312 31.700 0.023 0.000 0.927 91 L N 3.105 124.287 121.223 -0.067 0.000 2.356 91 L HA 0.397 4.737 4.340 -0.000 0.000 0.277 91 L C 1.044 177.809 176.870 -0.176 0.000 0.996 91 L CA -0.756 53.971 54.840 -0.189 0.000 0.822 91 L CB 1.405 43.322 42.059 -0.236 0.000 1.256 91 L HN 0.486 nan 8.230 nan 0.000 0.413 92 Y N 1.596 121.739 120.300 -0.262 0.000 2.519 92 Y HA 0.306 4.856 4.550 0.000 0.000 0.287 92 Y C 0.537 176.284 175.900 -0.255 0.000 1.128 92 Y CA -0.177 57.779 58.100 -0.240 0.000 1.282 92 Y CB 0.147 38.461 38.460 -0.244 0.000 1.027 92 Y HN 0.206 nan 8.280 nan 0.000 0.551 93 I N 5.173 125.336 120.570 -0.680 0.000 2.359 93 I HA 0.321 4.491 4.170 -0.000 0.000 0.284 93 I C -2.485 173.449 176.117 -0.307 0.000 1.018 93 I CA -3.006 58.013 61.300 -0.469 0.000 1.173 93 I CB 1.007 38.657 38.000 -0.584 0.000 1.326 93 I HN 0.025 nan 8.210 nan 0.000 0.462 94 P HA 0.223 nan 4.420 nan 0.000 0.293 94 P C -0.959 176.301 177.300 -0.067 0.000 1.304 94 P CA -0.496 62.536 63.100 -0.112 0.000 0.767 94 P CB 1.462 33.107 31.700 -0.091 0.000 1.247 95 Q N -0.366 119.412 119.800 -0.036 0.000 2.961 95 Q HA 0.240 4.580 4.340 -0.000 0.000 0.223 95 Q C 0.611 176.608 176.000 -0.004 0.000 0.859 95 Q CA -0.469 55.331 55.803 -0.004 0.000 0.771 95 Q CB 0.077 28.827 28.738 0.020 0.000 1.389 95 Q HN 0.595 nan 8.270 nan 0.000 0.460 96 C N 0.766 120.060 119.300 -0.009 0.000 2.446 96 C HA 0.374 4.834 4.460 -0.000 0.000 0.279 96 C C 1.660 176.650 174.990 -0.001 0.000 1.366 96 C CA 0.867 59.876 59.018 -0.015 0.000 1.763 96 C CB -1.045 26.679 27.740 -0.026 0.000 1.929 96 C HN 1.088 nan 8.230 nan 0.000 0.509 97 G N 0.653 109.462 108.800 0.015 0.000 2.168 97 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.263 97 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.263 97 G C 0.526 175.437 174.900 0.018 0.000 0.977 97 G CA 0.851 45.964 45.100 0.021 0.000 0.659 97 G HN 0.722 nan 8.290 nan 0.000 0.533 98 E N -1.260 118.950 120.200 0.016 0.000 2.536 98 E HA 0.170 4.520 4.350 -0.000 0.000 0.220 98 E C 1.727 178.342 176.600 0.025 0.000 0.876 98 E CA 0.193 56.601 56.400 0.013 0.000 1.190 98 E CB 0.450 30.149 29.700 -0.003 0.000 1.191 98 E HN 0.771 nan 8.360 nan 0.000 0.557 99 C N 1.449 120.776 119.300 0.046 0.000 2.470 99 C HA 0.277 4.737 4.460 -0.000 0.000 0.350 99 C C 2.035 177.079 174.990 0.091 0.000 1.341 99 C CA -0.492 58.573 59.018 0.078 0.000 2.440 99 C CB 1.042 28.851 27.740 0.115 0.000 2.295 99 C HN 0.387 nan 8.230 nan 0.000 0.645 100 K N 0.122 120.579 120.400 0.095 0.000 2.152 100 K HA -0.143 4.177 4.320 -0.000 0.000 0.206 100 K C 1.414 177.979 176.600 -0.058 0.000 1.048 100 K CA 1.886 58.166 56.287 -0.011 0.000 0.933 100 K CB -0.503 31.942 32.500 -0.091 0.000 0.721 100 K HN 0.696 nan 8.250 nan 0.000 0.447 101 F N 1.807 121.752 119.950 -0.009 0.000 2.128 101 F HA -0.069 4.458 4.527 -0.000 0.000 0.295 101 F C 2.654 178.453 175.800 -0.002 0.000 1.100 101 F CA 0.599 58.595 58.000 -0.006 0.000 1.260 101 F CB -0.716 38.280 39.000 -0.007 0.000 1.009 101 F HN 0.077 nan 8.300 nan 0.000 0.476 102 C N 0.226 119.641 119.300 0.193 0.000 2.422 102 C HA -0.125 4.335 4.460 -0.000 0.000 0.279 102 C C 2.745 177.773 174.990 0.063 0.000 1.305 102 C CA 0.716 59.798 59.018 0.106 0.000 1.757 102 C CB -1.309 26.476 27.740 0.075 0.000 1.962 102 C HN 0.407 nan 8.230 nan 0.000 0.499 103 L N 0.471 121.720 121.223 0.043 0.000 2.395 103 L HA 0.034 4.374 4.340 -0.000 0.000 0.218 103 L C 0.955 177.823 176.870 -0.002 0.000 1.130 103 L CA 0.481 55.330 54.840 0.015 0.000 0.826 103 L CB -0.521 41.540 42.059 0.003 0.000 0.941 103 L HN 0.388 nan 8.230 nan 0.000 0.451 104 N N 0.615 119.308 118.700 -0.012 0.000 2.419 104 N HA 0.126 4.866 4.740 -0.000 0.000 0.264 104 N C -1.920 173.587 175.510 -0.006 0.000 1.031 104 N CA -1.668 51.361 53.050 -0.035 0.000 0.951 104 N CB 1.865 40.295 38.487 -0.096 0.000 1.101 104 N HN -0.185 nan 8.380 nan 0.000 0.488 105 P HA -0.048 nan 4.420 nan 0.000 0.222 105 P C 0.339 177.636 177.300 -0.006 0.000 1.147 105 P CA 1.252 64.353 63.100 0.000 0.000 0.790 105 P CB 0.341 32.038 31.700 -0.005 0.000 0.780 106 K N -1.670 118.721 120.400 -0.014 0.000 2.487 106 K HA 0.113 4.433 4.320 -0.000 0.000 0.192 106 K C 0.748 177.350 176.600 0.003 0.000 1.027 106 K CA 0.461 56.738 56.287 -0.015 0.000 1.054 106 K CB 0.119 32.605 32.500 -0.025 0.000 0.824 106 K HN 0.107 nan 8.250 nan 0.000 0.510 107 T N 0.145 114.717 114.554 0.031 0.000 2.843 107 T HA 0.177 4.527 4.350 -0.000 0.000 0.302 107 T C -1.043 173.721 174.700 0.107 0.000 1.232 107 T CA -0.873 61.276 62.100 0.083 0.000 1.009 107 T CB 1.160 70.126 68.868 0.164 0.000 1.254 107 T HN 0.198 nan 8.240 nan 0.000 0.504 108 N N 2.177 120.949 118.700 0.120 0.000 2.160 108 N HA 0.135 4.875 4.740 -0.000 0.000 0.226 108 N C -0.093 175.472 175.510 0.091 0.000 1.256 108 N CA -0.233 52.886 53.050 0.116 0.000 0.890 108 N CB -0.066 38.499 38.487 0.130 0.000 1.116 108 N HN 0.503 nan 8.380 nan 0.000 0.517 109 L N 1.775 123.060 121.223 0.103 0.000 2.391 109 L HA 0.212 4.552 4.340 -0.000 0.000 0.249 109 L C 0.513 177.245 176.870 -0.231 0.000 1.308 109 L CA -0.610 54.195 54.840 -0.058 0.000 1.209 109 L CB -0.425 41.577 42.059 -0.096 0.000 1.401 109 L HN 0.171 nan 8.230 nan 0.000 0.416 110 C N 2.415 121.649 119.300 -0.110 0.000 2.596 110 C HA -0.012 4.448 4.460 -0.000 0.000 0.414 110 C C 1.645 176.489 174.990 -0.243 0.000 1.396 110 C CA -0.176 58.776 59.018 -0.110 0.000 1.698 110 C CB 0.165 27.872 27.740 -0.055 0.000 2.572 110 C HN 0.689 nan 8.230 nan 0.000 0.604 111 Q N 3.308 122.948 119.800 -0.267 0.000 2.247 111 Q HA 0.027 4.367 4.340 -0.000 0.000 0.211 111 Q C 1.747 177.669 176.000 -0.130 0.000 0.861 111 Q CA -0.037 55.605 55.803 -0.269 0.000 0.949 111 Q CB -0.069 28.455 28.738 -0.356 0.000 1.115 111 Q HN 0.816 nan 8.270 nan 0.000 0.507 112 K N 2.314 122.662 120.400 -0.086 0.000 2.089 112 K HA -0.146 4.174 4.320 -0.000 0.000 0.210 112 K C 1.628 178.185 176.600 -0.071 0.000 1.048 112 K CA 1.540 57.790 56.287 -0.062 0.000 0.926 112 K CB -0.106 32.361 32.500 -0.054 0.000 0.714 112 K HN 0.427 nan 8.250 nan 0.000 0.448 113 I N -2.470 118.050 120.570 -0.084 0.000 3.966 113 I HA 0.237 4.407 4.170 -0.000 0.000 0.324 113 I C 1.201 177.264 176.117 -0.089 0.000 1.517 113 I CA -0.525 60.726 61.300 -0.082 0.000 1.117 113 I CB 0.341 38.292 38.000 -0.083 0.000 1.190 113 I HN -0.035 nan 8.210 nan 0.000 0.466 114 R N 1.165 121.605 120.500 -0.100 0.000 2.105 114 R HA -0.067 4.273 4.340 -0.000 0.000 0.239 114 R C 1.412 177.662 176.300 -0.083 0.000 1.135 114 R CA 1.697 57.736 56.100 -0.102 0.000 0.967 114 R CB -1.135 29.089 30.300 -0.126 0.000 0.861 114 R HN 0.338 nan 8.270 nan 0.000 0.442 115 V N 2.160 122.031 119.914 -0.071 0.000 2.237 115 V HA -0.268 3.852 4.120 -0.000 0.000 0.245 115 V C 2.775 178.836 176.094 -0.054 0.000 1.046 115 V CA 2.492 64.759 62.300 -0.056 0.000 1.007 115 V CB -0.950 30.846 31.823 -0.045 0.000 0.638 115 V HN 0.692 nan 8.190 nan 0.000 0.445 116 T N -1.398 113.120 114.554 -0.059 0.000 2.746 116 T HA -0.336 4.014 4.350 -0.000 0.000 0.267 116 T C 1.851 176.509 174.700 -0.070 0.000 1.039 116 T CA 1.884 63.947 62.100 -0.062 0.000 1.142 116 T CB -0.462 68.362 68.868 -0.073 0.000 0.866 116 T HN 0.513 nan 8.240 nan 0.000 0.444 117 Q N 1.402 121.153 119.800 -0.081 0.000 2.084 117 Q HA -0.037 4.303 4.340 -0.000 0.000 0.202 117 Q C 2.569 178.523 176.000 -0.075 0.000 0.978 117 Q CA 1.703 57.454 55.803 -0.086 0.000 0.844 117 Q CB -0.819 27.861 28.738 -0.096 0.000 0.898 117 Q HN 0.681 nan 8.270 nan 0.000 0.426 118 G N 0.350 109.108 108.800 -0.071 0.000 2.471 118 G HA2 -0.197 3.762 3.960 -0.000 0.000 0.219 118 G HA3 -0.197 3.762 3.960 -0.000 0.000 0.219 118 G C 1.059 175.936 174.900 -0.038 0.000 1.125 118 G CA 0.527 45.590 45.100 -0.062 0.000 0.775 118 G HN 0.289 nan 8.290 nan 0.000 0.548 119 K N -0.212 120.169 120.400 -0.031 0.000 2.404 119 K HA 0.285 4.605 4.320 -0.000 0.000 0.194 119 K C 1.355 177.959 176.600 0.006 0.000 1.023 119 K CA 0.322 56.601 56.287 -0.014 0.000 1.094 119 K CB 0.479 32.971 32.500 -0.014 0.000 0.841 119 K HN 0.247 nan 8.250 nan 0.000 0.523 120 G N 1.851 110.659 108.800 0.013 0.000 2.182 120 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.248 120 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.248 120 G C -0.230 174.724 174.900 0.089 0.000 1.042 120 G CA 0.001 45.148 45.100 0.078 0.000 0.775 120 G HN 0.152 nan 8.290 nan 0.000 0.501 121 L N -0.832 120.375 121.223 -0.026 0.000 2.309 121 L HA 0.716 5.056 4.340 -0.000 0.000 0.261 121 L C 0.855 177.574 176.870 -0.251 0.000 1.021 121 L CA -1.589 53.187 54.840 -0.107 0.000 0.823 121 L CB 1.381 43.408 42.059 -0.054 0.000 1.366 121 L HN -0.013 nan 8.230 nan 0.000 0.423 122 M N 0.980 120.382 119.600 -0.330 0.000 2.163 122 M HA 0.200 4.680 4.480 -0.000 0.000 0.305 122 M C -1.499 174.705 176.300 -0.159 0.000 1.166 122 M CA -1.807 53.314 55.300 -0.298 0.000 1.132 122 M CB 0.109 32.540 32.600 -0.282 0.000 1.413 122 M HN 0.237 nan 8.290 nan 0.000 0.478 123 P HA -0.167 nan 4.420 nan 0.000 0.218 123 P C 0.502 177.765 177.300 -0.062 0.000 1.146 123 P CA 1.280 64.331 63.100 -0.082 0.000 0.813 123 P CB -0.059 31.601 31.700 -0.067 0.000 0.778 124 D N -1.641 118.723 120.400 -0.060 0.000 2.349 124 D HA 0.036 4.676 4.640 -0.000 0.000 0.224 124 D C 1.319 177.595 176.300 -0.039 0.000 1.029 124 D CA 0.675 54.651 54.000 -0.041 0.000 0.879 124 D CB -0.893 39.887 40.800 -0.033 0.000 0.906 124 D HN 0.204 nan 8.370 nan 0.000 0.528 125 G N 0.125 108.895 108.800 -0.051 0.000 2.141 125 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.242 125 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.242 125 G C 0.351 175.234 174.900 -0.029 0.000 0.982 125 G CA 0.595 45.672 45.100 -0.038 0.000 0.662 125 G HN 0.847 nan 8.290 nan 0.000 0.527 126 T N -2.715 111.815 114.554 -0.040 0.000 2.887 126 T HA 0.784 5.134 4.350 -0.000 0.000 0.292 126 T C -0.184 174.503 174.700 -0.022 0.000 1.087 126 T CA 0.263 62.353 62.100 -0.017 0.000 1.009 126 T CB 2.153 71.015 68.868 -0.010 0.000 1.203 126 T HN 1.193 nan 8.240 nan 0.000 0.518 127 S N -0.725 115.004 115.700 0.048 0.000 2.593 127 S HA 0.463 4.933 4.470 -0.000 0.000 0.297 127 S C 0.675 175.325 174.600 0.082 0.000 1.112 127 S CA -0.928 57.367 58.200 0.157 0.000 1.043 127 S CB 0.920 64.251 63.200 0.218 0.000 1.054 127 S HN 0.653 nan 8.310 nan 0.000 0.516 128 R N 1.657 122.196 120.500 0.065 0.000 2.334 128 R HA 0.208 4.548 4.340 -0.000 0.000 0.216 128 R C -0.792 175.352 176.300 -0.260 0.000 0.905 128 R CA 0.239 56.226 56.100 -0.188 0.000 1.064 128 R CB -0.388 29.742 30.300 -0.284 0.000 1.046 128 R HN 0.509 nan 8.270 nan 0.000 0.508 129 F N 0.843 120.786 119.950 -0.011 0.000 2.422 129 F HA 0.380 4.907 4.527 -0.000 0.000 0.333 129 F C 0.849 176.641 175.800 -0.012 0.000 1.095 129 F CA -0.961 57.005 58.000 -0.057 0.000 1.038 129 F CB 1.620 40.521 39.000 -0.166 0.000 1.156 129 F HN -0.201 nan 8.300 nan 0.000 0.483 130 T N -0.874 113.809 114.554 0.216 0.000 2.916 130 T HA 0.626 4.976 4.350 -0.000 0.000 0.305 130 T C -1.439 173.343 174.700 0.138 0.000 1.119 130 T CA -0.870 61.319 62.100 0.148 0.000 1.008 130 T CB 1.350 70.288 68.868 0.118 0.000 1.129 130 T HN 0.890 nan 8.240 nan 0.000 0.480 131 C N 3.184 122.582 119.300 0.164 0.000 2.752 131 C HA 0.634 5.094 4.460 -0.000 0.000 0.360 131 C C -0.090 175.079 174.990 0.298 0.000 1.081 131 C CA -0.490 58.657 59.018 0.215 0.000 1.272 131 C CB -0.156 27.700 27.740 0.195 0.000 1.754 131 C HN 1.196 nan 8.230 nan 0.000 0.483 132 K N 4.103 124.625 120.400 0.205 0.000 3.077 132 K HA -0.205 4.115 4.320 -0.000 0.000 0.264 132 K C 0.998 177.665 176.600 0.111 0.000 1.008 132 K CA 1.181 57.550 56.287 0.136 0.000 0.740 132 K CB -1.559 31.004 32.500 0.105 0.000 1.273 132 K HN 1.965 nan 8.250 nan 0.000 0.477 133 G N -0.535 108.332 108.800 0.111 0.000 2.162 133 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.260 133 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.260 133 G C -0.170 174.797 174.900 0.111 0.000 0.976 133 G CA 0.674 45.828 45.100 0.090 0.000 0.655 133 G HN 0.190 nan 8.290 nan 0.000 0.533 134 K N 0.621 121.121 120.400 0.167 0.000 2.259 134 K HA 0.591 4.911 4.320 -0.000 0.000 0.249 134 K C 0.044 176.745 176.600 0.168 0.000 0.942 134 K CA -0.514 55.886 56.287 0.188 0.000 0.816 134 K CB 1.486 34.169 32.500 0.305 0.000 1.155 134 K HN 0.074 nan 8.250 nan 0.000 0.428 135 T N 2.884 117.521 114.554 0.137 0.000 2.851 135 T HA 0.313 4.663 4.350 -0.000 0.000 0.298 135 T C 0.388 175.158 174.700 0.116 0.000 0.977 135 T CA -0.287 61.885 62.100 0.120 0.000 1.126 135 T CB 0.243 69.171 68.868 0.100 0.000 0.916 135 T HN 0.193 nan 8.240 nan 0.000 0.529 136 I N 4.046 124.682 120.570 0.110 0.000 2.378 136 I HA 0.354 4.524 4.170 -0.000 0.000 0.291 136 I C 0.356 176.547 176.117 0.123 0.000 0.992 136 I CA -0.885 60.442 61.300 0.046 0.000 1.154 136 I CB 1.245 39.204 38.000 -0.069 0.000 1.315 136 I HN 0.497 nan 8.210 nan 0.000 0.448 137 L N 5.378 126.649 121.223 0.080 0.000 2.464 137 L HA 0.248 4.588 4.340 -0.000 0.000 0.264 137 L C 0.953 177.938 176.870 0.193 0.000 1.199 137 L CA -0.358 54.569 54.840 0.144 0.000 0.818 137 L CB 0.278 42.378 42.059 0.068 0.000 1.102 137 L HN 0.486 nan 8.230 nan 0.000 0.473 138 H N 0.139 119.327 119.070 0.196 0.000 2.505 138 H HA 0.240 4.796 4.556 -0.000 0.000 0.358 138 H C -1.353 174.089 175.328 0.190 0.000 1.304 138 H CA -0.211 55.993 56.048 0.259 0.000 1.393 138 H CB 1.704 31.558 29.762 0.153 0.000 1.591 138 H HN 0.397 nan 8.280 nan 0.000 0.595 139 Y N 0.290 120.667 120.300 0.129 0.000 2.396 139 Y HA 0.139 4.689 4.550 -0.000 0.000 0.332 139 Y C 0.073 175.958 175.900 -0.025 0.000 1.034 139 Y CA -0.966 57.124 58.100 -0.015 0.000 1.057 139 Y CB 0.740 39.141 38.460 -0.098 0.000 1.220 139 Y HN 0.771 nan 8.280 nan 0.000 0.440 140 M N 4.908 124.172 119.600 -0.559 0.000 2.436 140 M HA -0.302 4.178 4.480 -0.000 0.000 0.197 140 M C 1.177 177.377 176.300 -0.166 0.000 0.442 140 M CA 1.595 56.597 55.300 -0.496 0.000 0.473 140 M CB -1.625 30.474 32.600 -0.836 0.000 1.685 140 M HN 1.275 nan 8.290 nan 0.000 0.835 141 G N -0.899 107.858 108.800 -0.071 0.000 2.186 141 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.266 141 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.266 141 G C 0.558 175.487 174.900 0.050 0.000 0.982 141 G CA 1.821 46.911 45.100 -0.016 0.000 0.670 141 G HN 0.830 nan 8.290 nan 0.000 0.533 142 T N -4.582 110.021 114.554 0.080 0.000 3.138 142 T HA 0.443 4.793 4.350 -0.000 0.000 0.245 142 T C 1.240 176.039 174.700 0.164 0.000 0.982 142 T CA 1.137 63.302 62.100 0.108 0.000 1.134 142 T CB 0.140 69.056 68.868 0.080 0.000 1.032 142 T HN 1.270 nan 8.240 nan 0.000 0.442 143 S N 2.187 117.977 115.700 0.151 0.000 3.436 143 S HA -0.150 4.320 4.470 -0.000 0.000 0.393 143 S C 1.030 175.657 174.600 0.044 0.000 0.914 143 S CA 0.743 59.008 58.200 0.108 0.000 1.317 143 S CB -1.830 61.517 63.200 0.245 0.000 0.920 143 S HN 1.030 nan 8.310 nan 0.000 0.564 144 T N -2.391 112.136 114.554 -0.046 0.000 3.113 144 T HA 0.133 4.483 4.350 -0.000 0.000 0.256 144 T C 0.590 175.387 174.700 0.162 0.000 1.131 144 T CA 0.200 62.307 62.100 0.012 0.000 1.074 144 T CB -0.261 68.606 68.868 -0.001 0.000 0.944 144 T HN 0.370 nan 8.240 nan 0.000 0.516 145 F N 2.857 122.846 119.950 0.064 0.000 2.859 145 F HA 0.623 5.150 4.527 -0.000 0.000 0.315 145 F C 0.877 176.777 175.800 0.167 0.000 1.207 145 F CA -1.498 56.599 58.000 0.162 0.000 1.370 145 F CB -1.349 37.764 39.000 0.188 0.000 1.314 145 F HN 0.190 nan 8.300 nan 0.000 0.555 146 S N -0.860 114.921 115.700 0.136 0.000 2.541 146 S HA 0.317 4.787 4.470 -0.000 0.000 0.271 146 S C 0.847 175.368 174.600 -0.133 0.000 1.133 146 S CA -0.578 57.645 58.200 0.040 0.000 0.876 146 S CB 1.223 64.393 63.200 -0.050 0.000 1.105 146 S HN 0.344 nan 8.310 nan 0.000 0.470 147 E N 1.132 121.259 120.200 -0.121 0.000 2.204 147 E HA -0.059 4.291 4.350 -0.000 0.000 0.195 147 E C -0.664 175.675 176.600 -0.434 0.000 0.990 147 E CA 1.258 57.495 56.400 -0.273 0.000 0.821 147 E CB 0.084 29.736 29.700 -0.079 0.000 0.750 147 E HN 0.588 nan 8.360 nan 0.000 0.477 148 Y N -1.146 119.173 120.300 0.032 0.000 2.470 148 Y HA 0.327 4.877 4.550 -0.000 0.000 0.341 148 Y C 0.026 176.039 175.900 0.189 0.000 1.021 148 Y CA -0.679 57.472 58.100 0.085 0.000 1.025 148 Y CB 2.471 40.985 38.460 0.090 0.000 1.266 148 Y HN -0.299 nan 8.280 nan 0.000 0.448 149 T N 1.699 116.449 114.554 0.327 0.000 2.887 149 T HA 0.818 5.168 4.350 -0.000 0.000 0.292 149 T C -1.833 173.015 174.700 0.247 0.000 1.087 149 T CA -0.552 61.787 62.100 0.398 0.000 1.009 149 T CB 1.272 70.335 68.868 0.326 0.000 1.203 149 T HN 0.339 nan 8.240 nan 0.000 0.518 150 V N 3.150 123.169 119.914 0.175 0.000 2.588 150 V HA 0.782 4.902 4.120 -0.000 0.000 0.304 150 V C -0.152 175.994 176.094 0.086 0.000 1.042 150 V CA -0.613 61.735 62.300 0.080 0.000 0.877 150 V CB 1.411 33.226 31.823 -0.014 0.000 0.996 150 V HN 0.890 nan 8.190 nan 0.000 0.425 151 V N 1.582 121.520 119.914 0.040 0.000 3.102 151 V HA 1.019 5.139 4.120 -0.000 0.000 0.312 151 V C 0.174 176.255 176.094 -0.022 0.000 1.135 151 V CA -0.949 61.356 62.300 0.009 0.000 1.022 151 V CB 1.823 33.664 31.823 0.031 0.000 1.056 151 V HN 1.178 nan 8.190 nan 0.000 0.436 152 A N 1.592 124.387 122.820 -0.042 0.000 2.445 152 A HA 0.384 4.704 4.320 -0.000 0.000 0.242 152 A C 1.079 178.660 177.584 -0.004 0.000 1.075 152 A CA 0.462 52.480 52.037 -0.031 0.000 0.777 152 A CB -0.016 18.953 19.000 -0.050 0.000 1.013 152 A HN 1.290 nan 8.150 nan 0.000 0.493 153 D N 1.290 121.705 120.400 0.026 0.000 2.309 153 D HA -0.203 4.437 4.640 -0.000 0.000 0.212 153 D C 1.101 177.414 176.300 0.020 0.000 0.968 153 D CA 1.539 55.562 54.000 0.038 0.000 0.882 153 D CB -0.509 40.345 40.800 0.089 0.000 0.918 153 D HN 0.677 nan 8.370 nan 0.000 0.503 154 I N -3.091 117.478 120.570 -0.001 0.000 3.793 154 I HA 0.197 4.367 4.170 -0.000 0.000 0.315 154 I C 0.467 176.566 176.117 -0.031 0.000 1.275 154 I CA -0.183 61.108 61.300 -0.015 0.000 1.214 154 I CB 0.067 38.049 38.000 -0.031 0.000 1.018 154 I HN -0.230 nan 8.210 nan 0.000 0.439 155 S N 1.009 116.690 115.700 -0.031 0.000 2.561 155 S HA 0.396 4.866 4.470 -0.000 0.000 0.245 155 S C 0.105 174.684 174.600 -0.034 0.000 1.001 155 S CA -0.329 57.842 58.200 -0.048 0.000 1.002 155 S CB 0.343 63.515 63.200 -0.047 0.000 0.805 155 S HN 0.209 nan 8.310 nan 0.000 0.458 156 V N 1.646 121.548 119.914 -0.020 0.000 2.588 156 V HA 0.772 4.892 4.120 -0.000 0.000 0.304 156 V C -0.351 175.740 176.094 -0.005 0.000 1.042 156 V CA -1.004 61.291 62.300 -0.009 0.000 0.877 156 V CB 1.603 33.429 31.823 0.004 0.000 0.996 156 V HN 0.319 nan 8.190 nan 0.000 0.425 157 A N 3.984 126.801 122.820 -0.005 0.000 2.271 157 A HA 0.667 4.987 4.320 -0.000 0.000 0.317 157 A C -0.254 177.331 177.584 0.002 0.000 1.245 157 A CA -0.628 51.409 52.037 0.001 0.000 0.857 157 A CB 0.744 19.745 19.000 0.003 0.000 1.175 157 A HN 0.797 nan 8.150 nan 0.000 0.512 158 K N 3.830 124.233 120.400 0.005 0.000 2.276 158 K HA 0.533 4.853 4.320 -0.000 0.000 0.285 158 K C -0.316 176.286 176.600 0.004 0.000 1.062 158 K CA -0.294 55.997 56.287 0.006 0.000 0.918 158 K CB 0.261 32.766 32.500 0.008 0.000 1.055 158 K HN 0.754 nan 8.250 nan 0.000 0.477 159 I N -0.635 119.937 120.570 0.004 0.000 3.237 159 I HA 0.403 4.573 4.170 -0.000 0.000 0.308 159 I C -0.147 175.975 176.117 0.008 0.000 1.093 159 I CA -1.136 60.166 61.300 0.004 0.000 1.001 159 I CB 1.218 39.220 38.000 0.003 0.000 1.245 159 I HN 0.471 nan 8.210 nan 0.000 0.485 160 D N 2.643 123.050 120.400 0.012 0.000 2.520 160 D HA 0.061 4.700 4.640 -0.000 0.000 0.243 160 D C -1.743 174.566 176.300 0.015 0.000 1.160 160 D CA -1.178 52.830 54.000 0.013 0.000 0.877 160 D CB 1.375 42.185 40.800 0.018 0.000 1.150 160 D HN 0.318 nan 8.370 nan 0.000 0.494 161 P HA -0.052 nan 4.420 nan 0.000 0.225 161 P C 1.179 178.486 177.300 0.011 0.000 1.148 161 P CA 0.741 63.846 63.100 0.009 0.000 0.779 161 P CB 0.219 31.923 31.700 0.007 0.000 0.780 162 L N -2.110 119.120 121.223 0.012 0.000 2.592 162 L HA 0.214 4.554 4.340 -0.000 0.000 0.227 162 L C 1.057 177.944 176.870 0.029 0.000 1.127 162 L CA -0.503 54.345 54.840 0.013 0.000 0.884 162 L CB -0.426 41.635 42.059 0.003 0.000 1.065 162 L HN -0.139 nan 8.230 nan 0.000 0.457 163 A N 1.814 124.659 122.820 0.043 0.000 2.477 163 A HA 0.284 4.604 4.320 -0.000 0.000 0.246 163 A C -2.104 175.525 177.584 0.074 0.000 1.078 163 A CA -0.842 51.246 52.037 0.085 0.000 0.770 163 A CB -0.481 18.571 19.000 0.087 0.000 1.011 163 A HN -0.035 nan 8.150 nan 0.000 0.494 164 P HA 0.151 nan 4.420 nan 0.000 0.280 164 P C 0.542 177.862 177.300 0.034 0.000 1.300 164 P CA -0.092 63.053 63.100 0.074 0.000 0.785 164 P CB 0.649 32.418 31.700 0.115 0.000 0.874 165 L N 2.409 123.637 121.223 0.008 0.000 2.275 165 L HA -0.124 4.216 4.340 -0.000 0.000 0.215 165 L C 1.795 178.648 176.870 -0.029 0.000 1.119 165 L CA 1.233 56.063 54.840 -0.017 0.000 0.790 165 L CB -0.727 41.319 42.059 -0.022 0.000 0.919 165 L HN 0.367 nan 8.230 nan 0.000 0.443 166 D N -0.643 119.747 120.400 -0.017 0.000 2.363 166 D HA -0.107 4.533 4.640 -0.000 0.000 0.226 166 D C 1.459 177.743 176.300 -0.027 0.000 1.020 166 D CA 0.552 54.541 54.000 -0.019 0.000 0.892 166 D CB 0.190 40.986 40.800 -0.007 0.000 0.900 166 D HN 0.271 nan 8.370 nan 0.000 0.531 167 K N 0.226 120.596 120.400 -0.050 0.000 2.410 167 K HA 0.063 4.383 4.320 -0.000 0.000 0.204 167 K C 2.238 178.716 176.600 -0.204 0.000 1.268 167 K CA 0.878 57.099 56.287 -0.110 0.000 0.896 167 K CB -0.461 31.969 32.500 -0.116 0.000 1.401 167 K HN 0.146 nan 8.250 nan 0.000 0.479 168 V N 1.192 120.978 119.914 -0.212 0.000 3.026 168 V HA -0.173 3.946 4.120 -0.000 0.000 0.265 168 V C 2.413 178.425 176.094 -0.137 0.000 1.121 168 V CA 1.464 63.631 62.300 -0.222 0.000 1.142 168 V CB -2.001 29.736 31.823 -0.143 0.000 0.730 168 V HN 0.330 nan 8.190 nan 0.000 0.503 169 C N -0.552 118.689 119.300 -0.098 0.000 2.419 169 C HA 0.051 4.511 4.460 -0.000 0.000 0.283 169 C C 2.352 177.295 174.990 -0.077 0.000 1.373 169 C CA 0.316 59.293 59.018 -0.067 0.000 1.781 169 C CB -1.901 25.810 27.740 -0.050 0.000 1.886 169 C HN 0.576 nan 8.230 nan 0.000 0.520 170 L N 0.333 121.487 121.223 -0.115 0.000 2.376 170 L HA 0.041 4.381 4.340 -0.000 0.000 0.219 170 L C 2.463 179.248 176.870 -0.141 0.000 1.133 170 L CA 0.896 55.654 54.840 -0.138 0.000 0.816 170 L CB -0.441 41.510 42.059 -0.181 0.000 0.933 170 L HN 0.373 nan 8.230 nan 0.000 0.449 171 L N -0.289 120.857 121.223 -0.129 0.000 2.610 171 L HA 0.010 4.350 4.340 -0.000 0.000 0.232 171 L C 2.344 179.256 176.870 0.070 0.000 1.149 171 L CA 0.302 55.087 54.840 -0.092 0.000 0.872 171 L CB -0.614 41.366 42.059 -0.132 0.000 0.992 171 L HN 0.243 nan 8.230 nan 0.000 0.447 172 G N -0.583 108.262 108.800 0.076 0.000 2.509 172 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.218 172 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.218 172 G C 1.112 176.240 174.900 0.379 0.000 1.124 172 G CA 0.946 46.145 45.100 0.164 0.000 0.776 172 G HN 0.609 nan 8.290 nan 0.000 0.547 173 C N -4.042 115.479 119.300 0.370 0.000 3.356 173 C HA 0.525 4.984 4.460 -0.000 0.000 0.137 173 C C 2.632 177.803 174.990 0.302 0.000 2.678 173 C CA 1.261 60.605 59.018 0.542 0.000 0.844 173 C CB 0.206 28.213 27.740 0.444 0.000 1.389 173 C HN 0.378 nan 8.230 nan 0.000 0.671 174 G N 2.069 110.950 108.800 0.135 0.000 2.681 174 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.220 174 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.220 174 G C 1.354 176.219 174.900 -0.059 0.000 1.210 174 G CA 2.109 47.231 45.100 0.037 0.000 0.783 174 G HN 0.801 nan 8.290 nan 0.000 0.609 175 I N 0.663 121.097 120.570 -0.228 0.000 2.163 175 I HA -0.192 3.978 4.170 -0.000 0.000 0.243 175 I C 3.081 179.151 176.117 -0.078 0.000 1.085 175 I CA 1.493 62.589 61.300 -0.340 0.000 1.347 175 I CB -0.382 37.275 38.000 -0.571 0.000 1.044 175 I HN 0.141 nan 8.210 nan 0.000 0.408 176 S N 0.140 115.800 115.700 -0.066 0.000 2.382 176 S HA -0.162 4.307 4.470 -0.000 0.000 0.228 176 S C 2.038 176.711 174.600 0.122 0.000 1.027 176 S CA 1.880 60.051 58.200 -0.048 0.000 0.991 176 S CB -0.405 62.548 63.200 -0.411 0.000 0.823 176 S HN 0.473 nan 8.310 nan 0.000 0.469 177 T N 1.602 116.190 114.554 0.056 0.000 2.674 177 T HA -0.051 4.299 4.350 -0.000 0.000 0.265 177 T C 2.102 176.861 174.700 0.100 0.000 1.039 177 T CA 1.424 63.584 62.100 0.100 0.000 1.150 177 T CB -0.894 68.086 68.868 0.186 0.000 0.864 177 T HN 0.545 nan 8.240 nan 0.000 0.427 178 G N -0.048 108.812 108.800 0.099 0.000 2.404 178 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.215 178 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.215 178 G C 1.430 176.388 174.900 0.096 0.000 1.174 178 G CA 0.684 45.828 45.100 0.074 0.000 0.780 178 G HN 0.492 nan 8.290 nan 0.000 0.537 179 Y N 2.139 122.468 120.300 0.049 0.000 2.181 179 Y HA -0.045 4.505 4.550 -0.000 0.000 0.288 179 Y C 2.725 178.695 175.900 0.118 0.000 1.146 179 Y CA 1.423 59.586 58.100 0.106 0.000 1.164 179 Y CB -0.685 37.881 38.460 0.176 0.000 0.982 179 Y HN 0.108 nan 8.280 nan 0.000 0.515 180 G N -0.417 108.435 108.800 0.086 0.000 2.422 180 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.218 180 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.218 180 G C 1.854 176.544 174.900 -0.350 0.000 1.140 180 G CA 0.851 45.691 45.100 -0.432 0.000 0.775 180 G HN 0.607 nan 8.290 nan 0.000 0.545 181 A N 1.045 123.788 122.820 -0.128 0.000 1.940 181 A HA 0.224 4.544 4.320 -0.000 0.000 0.219 181 A C 2.737 180.369 177.584 0.080 0.000 1.176 181 A CA 2.315 54.363 52.037 0.019 0.000 0.631 181 A CB -0.586 18.501 19.000 0.145 0.000 0.814 181 A HN 0.687 nan 8.150 nan 0.000 0.446 182 A N -0.396 122.355 122.820 -0.114 0.000 1.855 182 A HA 0.110 4.430 4.320 -0.000 0.000 0.213 182 A C 2.240 179.726 177.584 -0.163 0.000 1.195 182 A CA 1.861 53.818 52.037 -0.134 0.000 0.610 182 A CB -1.020 17.822 19.000 -0.264 0.000 0.837 182 A HN 1.112 nan 8.150 nan 0.000 0.444 183 V N -2.296 117.441 119.914 -0.294 0.000 3.235 183 V HA 0.026 4.146 4.120 -0.000 0.000 0.259 183 V C 1.291 177.192 176.094 -0.322 0.000 1.133 183 V CA 1.929 64.046 62.300 -0.305 0.000 1.128 183 V CB -0.884 30.709 31.823 -0.384 0.000 0.757 183 V HN 0.536 nan 8.190 nan 0.000 0.469 184 N N 0.336 118.790 118.700 -0.410 0.000 2.591 184 N HA 0.017 4.757 4.740 -0.000 0.000 0.200 184 N C 1.732 177.105 175.510 -0.230 0.000 1.040 184 N CA 1.060 53.868 53.050 -0.404 0.000 0.911 184 N CB 0.121 38.195 38.487 -0.687 0.000 1.259 184 N HN 0.356 nan 8.380 nan 0.000 0.438 185 T N 0.581 115.031 114.554 -0.173 0.000 2.735 185 T HA 0.064 4.414 4.350 -0.000 0.000 0.256 185 T C 2.041 176.741 174.700 -0.001 0.000 1.042 185 T CA 1.128 63.191 62.100 -0.062 0.000 1.147 185 T CB -0.279 68.584 68.868 -0.009 0.000 0.865 185 T HN 0.222 nan 8.240 nan 0.000 0.421 186 A N 0.978 123.819 122.820 0.035 0.000 1.930 186 A HA 0.094 4.414 4.320 -0.000 0.000 0.215 186 A C 1.103 178.639 177.584 -0.081 0.000 1.176 186 A CA 0.947 53.000 52.037 0.028 0.000 0.632 186 A CB -0.369 18.648 19.000 0.028 0.000 0.819 186 A HN 0.533 nan 8.150 nan 0.000 0.445 187 K N -0.910 119.414 120.400 -0.127 0.000 3.077 187 K HA -0.175 4.145 4.320 -0.000 0.000 0.264 187 K C -0.311 176.178 176.600 -0.185 0.000 1.008 187 K CA 0.514 56.723 56.287 -0.130 0.000 0.740 187 K CB -2.104 30.358 32.500 -0.065 0.000 1.273 187 K HN 0.706 nan 8.250 nan 0.000 0.477 188 L N -0.990 120.005 121.223 -0.379 0.000 2.514 188 L HA 0.155 4.495 4.340 -0.000 0.000 0.280 188 L C 0.317 177.090 176.870 -0.162 0.000 1.223 188 L CA 0.150 54.670 54.840 -0.533 0.000 0.864 188 L CB 0.508 42.143 42.059 -0.707 0.000 1.118 188 L HN -0.027 nan 8.230 nan 0.000 0.494 189 E N 2.942 123.122 120.200 -0.033 0.000 2.283 189 E HA 0.472 4.822 4.350 -0.000 0.000 0.267 189 E C -2.356 174.256 176.600 0.020 0.000 1.045 189 E CA -1.850 54.556 56.400 0.010 0.000 0.884 189 E CB 0.218 29.940 29.700 0.036 0.000 1.106 189 E HN 0.542 nan 8.360 nan 0.000 0.408 190 P HA 0.048 nan 4.420 nan 0.000 0.265 190 P C 0.510 177.824 177.300 0.024 0.000 1.193 190 P CA 1.105 64.216 63.100 0.018 0.000 0.765 190 P CB 0.561 32.267 31.700 0.010 0.000 0.823 191 G N 1.540 110.360 108.800 0.034 0.000 2.217 191 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.246 191 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.246 191 G C 0.447 175.386 174.900 0.065 0.000 0.990 191 G CA -0.047 45.075 45.100 0.036 0.000 0.627 191 G HN 0.575 nan 8.290 nan 0.000 0.522 192 S N -0.176 115.585 115.700 0.101 0.000 2.558 192 S HA 0.383 4.853 4.470 -0.000 0.000 0.288 192 S C 0.602 175.313 174.600 0.185 0.000 1.318 192 S CA 0.152 58.464 58.200 0.187 0.000 1.056 192 S CB 1.798 65.169 63.200 0.286 0.000 0.853 192 S HN 0.759 nan 8.310 nan 0.000 0.505 193 V N 3.536 123.578 119.914 0.213 0.000 2.350 193 V HA 0.314 4.434 4.120 -0.000 0.000 0.276 193 V C 0.093 176.330 176.094 0.238 0.000 1.028 193 V CA -0.524 61.884 62.300 0.181 0.000 0.860 193 V CB 0.321 32.236 31.823 0.154 0.000 0.990 193 V HN 1.026 nan 8.190 nan 0.000 0.453 194 C N 3.763 123.195 119.300 0.221 0.000 2.667 194 C HA 0.967 5.427 4.460 -0.000 0.000 0.323 194 C C 0.369 175.477 174.990 0.196 0.000 1.214 194 C CA -0.862 58.329 59.018 0.288 0.000 1.721 194 C CB 1.433 29.392 27.740 0.366 0.000 2.275 194 C HN 0.953 nan 8.230 nan 0.000 0.491 195 A N 1.074 124.037 122.820 0.238 0.000 2.374 195 A HA 0.798 5.118 4.320 -0.000 0.000 0.305 195 A C -1.303 176.411 177.584 0.216 0.000 1.053 195 A CA -0.294 51.800 52.037 0.094 0.000 0.726 195 A CB 1.001 20.013 19.000 0.020 0.000 1.229 195 A HN 0.760 nan 8.150 nan 0.000 0.431 196 V N 2.711 122.657 119.914 0.054 0.000 2.407 196 V HA 0.408 4.528 4.120 -0.000 0.000 0.291 196 V C -1.220 174.894 176.094 0.033 0.000 1.018 196 V CA -0.266 62.140 62.300 0.176 0.000 0.842 196 V CB 0.775 32.661 31.823 0.106 0.000 0.996 196 V HN 0.698 nan 8.190 nan 0.000 0.426 197 F N 2.981 123.024 119.950 0.154 0.000 2.390 197 F HA 0.714 5.241 4.527 -0.000 0.000 0.361 197 F C 0.954 176.827 175.800 0.121 0.000 1.124 197 F CA -0.146 57.928 58.000 0.123 0.000 1.149 197 F CB 1.342 40.408 39.000 0.109 0.000 1.160 197 F HN 0.758 nan 8.300 nan 0.000 0.501 198 G N 4.065 113.009 108.800 0.239 0.000 3.445 198 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.686 198 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.686 198 G C -0.793 174.195 174.900 0.147 0.000 1.113 198 G CA -1.108 44.105 45.100 0.189 0.000 0.974 198 G HN 0.684 nan 8.290 nan 0.000 0.492 199 L N 2.667 123.971 121.223 0.135 0.000 3.108 199 L HA 0.456 4.796 4.340 -0.000 0.000 0.251 199 L C 1.546 178.464 176.870 0.080 0.000 1.315 199 L CA 0.098 55.001 54.840 0.104 0.000 1.048 199 L CB 0.113 42.260 42.059 0.147 0.000 1.432 199 L HN 0.724 nan 8.230 nan 0.000 0.543 200 G N -0.678 108.178 108.800 0.093 0.000 2.531 200 G HA2 0.363 4.323 3.960 -0.000 0.000 0.281 200 G HA3 0.363 4.323 3.960 -0.000 0.000 0.281 200 G C 1.041 175.993 174.900 0.086 0.000 1.382 200 G CA 0.184 45.344 45.100 0.098 0.000 1.045 200 G HN 0.236 nan 8.290 nan 0.000 0.533 201 G N -1.160 107.712 108.800 0.119 0.000 2.469 201 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.219 201 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.219 201 G C 1.647 176.622 174.900 0.125 0.000 1.150 201 G CA 1.560 46.765 45.100 0.175 0.000 0.763 201 G HN 0.420 nan 8.290 nan 0.000 0.561 202 V N 1.405 121.373 119.914 0.091 0.000 2.307 202 V HA -0.048 4.072 4.120 -0.000 0.000 0.245 202 V C 3.150 179.285 176.094 0.068 0.000 1.045 202 V CA 2.027 64.374 62.300 0.078 0.000 1.024 202 V CB -1.098 30.788 31.823 0.105 0.000 0.651 202 V HN 0.447 nan 8.190 nan 0.000 0.449 203 G N -0.274 108.569 108.800 0.071 0.000 2.422 203 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.218 203 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.218 203 G C 1.595 176.480 174.900 -0.026 0.000 1.146 203 G CA 0.866 45.994 45.100 0.047 0.000 0.769 203 G HN 0.461 nan 8.290 nan 0.000 0.547 204 L N 0.555 121.725 121.223 -0.088 0.000 2.083 204 L HA -0.038 4.302 4.340 -0.000 0.000 0.209 204 L C 3.359 180.102 176.870 -0.211 0.000 1.083 204 L CA 0.927 55.548 54.840 -0.366 0.000 0.752 204 L CB -0.330 41.237 42.059 -0.821 0.000 0.899 204 L HN 0.314 nan 8.230 nan 0.000 0.433 205 A N -0.521 122.347 122.820 0.080 0.000 1.969 205 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 205 A C 2.325 179.977 177.584 0.113 0.000 1.169 205 A CA 1.310 53.465 52.037 0.196 0.000 0.635 205 A CB -0.601 18.451 19.000 0.088 0.000 0.810 205 A HN 0.183 nan 8.150 nan 0.000 0.445 206 V N 0.272 120.180 119.914 -0.009 0.000 2.358 206 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 206 V C 2.408 178.410 176.094 -0.153 0.000 1.047 206 V CA 1.967 64.159 62.300 -0.180 0.000 1.035 206 V CB -0.631 30.993 31.823 -0.332 0.000 0.658 206 V HN 0.578 nan 8.190 nan 0.000 0.452 207 I N -0.549 119.982 120.570 -0.066 0.000 2.208 207 I HA -0.359 3.811 4.170 -0.000 0.000 0.245 207 I C 2.526 178.702 176.117 0.098 0.000 1.097 207 I CA 2.199 63.502 61.300 0.005 0.000 1.363 207 I CB -0.322 37.700 38.000 0.038 0.000 1.051 207 I HN 0.345 nan 8.210 nan 0.000 0.413 208 M N 0.719 120.430 119.600 0.186 0.000 2.108 208 M HA -0.170 4.310 4.480 -0.000 0.000 0.261 208 M C 2.163 178.610 176.300 0.245 0.000 1.066 208 M CA 2.352 57.815 55.300 0.273 0.000 1.107 208 M CB -0.465 32.361 32.600 0.377 0.000 1.356 208 M HN 0.269 nan 8.290 nan 0.000 0.406 209 G N -0.586 108.380 108.800 0.277 0.000 2.402 209 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.216 209 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.216 209 G C 1.400 176.359 174.900 0.099 0.000 1.162 209 G CA 0.960 46.245 45.100 0.309 0.000 0.777 209 G HN 0.577 nan 8.290 nan 0.000 0.539 210 C N 0.145 119.449 119.300 0.007 0.000 2.425 210 C HA 0.040 4.499 4.460 -0.000 0.000 0.277 210 C C 2.749 177.767 174.990 0.047 0.000 1.280 210 C CA 1.189 60.204 59.018 -0.005 0.000 1.744 210 C CB -0.470 27.260 27.740 -0.016 0.000 1.989 210 C HN 0.503 nan 8.230 nan 0.000 0.491 211 K N 1.228 121.674 120.400 0.075 0.000 2.026 211 K HA -0.085 4.235 4.320 -0.000 0.000 0.208 211 K C 1.788 178.437 176.600 0.082 0.000 1.048 211 K CA 1.541 57.874 56.287 0.076 0.000 0.929 211 K CB -0.630 31.921 32.500 0.086 0.000 0.713 211 K HN 0.259 nan 8.250 nan 0.000 0.439 212 V N 1.019 121.007 119.914 0.124 0.000 2.392 212 V HA -0.248 3.872 4.120 -0.000 0.000 0.249 212 V C 2.244 178.395 176.094 0.094 0.000 1.059 212 V CA 2.059 64.442 62.300 0.138 0.000 1.051 212 V CB -0.823 31.161 31.823 0.268 0.000 0.658 212 V HN 0.511 nan 8.190 nan 0.000 0.455 213 A N -0.811 122.050 122.820 0.069 0.000 2.168 213 A HA 0.321 4.641 4.320 -0.000 0.000 0.215 213 A C 1.927 179.525 177.584 0.023 0.000 1.152 213 A CA 1.169 53.221 52.037 0.025 0.000 0.716 213 A CB -0.479 18.509 19.000 -0.019 0.000 0.794 213 A HN 1.333 nan 8.150 nan 0.000 0.465 214 G N -1.955 106.867 108.800 0.035 0.000 2.130 214 G HA2 0.154 4.114 3.960 -0.000 0.000 0.216 214 G HA3 0.154 4.114 3.960 -0.000 0.000 0.216 214 G C 0.338 175.259 174.900 0.036 0.000 0.999 214 G CA 0.190 45.310 45.100 0.032 0.000 0.686 214 G HN 1.559 nan 8.290 nan 0.000 0.515 215 A N 0.273 123.119 122.820 0.044 0.000 2.531 215 A HA 0.641 4.961 4.320 -0.000 0.000 0.236 215 A C 1.736 179.355 177.584 0.057 0.000 1.062 215 A CA 1.310 53.384 52.037 0.063 0.000 0.760 215 A CB 0.325 19.371 19.000 0.077 0.000 0.995 215 A HN 1.774 nan 8.150 nan 0.000 0.501 216 S N 2.185 117.923 115.700 0.062 0.000 2.371 216 S HA 0.052 4.522 4.470 -0.000 0.000 0.221 216 S C 0.962 175.591 174.600 0.049 0.000 1.036 216 S CA 0.819 59.049 58.200 0.049 0.000 0.965 216 S CB -0.052 63.176 63.200 0.046 0.000 0.845 216 S HN 0.788 nan 8.310 nan 0.000 0.475 217 R N 0.168 120.706 120.500 0.064 0.000 2.561 217 R HA 0.672 5.012 4.340 -0.000 0.000 0.297 217 R C -1.861 174.479 176.300 0.066 0.000 0.969 217 R CA -0.632 55.501 56.100 0.055 0.000 0.879 217 R CB 1.229 31.561 30.300 0.054 0.000 1.178 217 R HN 0.358 nan 8.270 nan 0.000 0.445 218 I N 6.668 127.265 120.570 0.045 0.000 2.493 218 I HA 0.301 4.471 4.170 -0.000 0.000 0.279 218 I C -0.521 175.599 176.117 0.004 0.000 1.045 218 I CA -0.532 60.796 61.300 0.046 0.000 1.106 218 I CB 1.747 39.775 38.000 0.046 0.000 1.216 218 I HN 0.493 nan 8.210 nan 0.000 0.459 219 I N 5.391 125.953 120.570 -0.013 0.000 2.297 219 I HA 0.341 4.511 4.170 -0.000 0.000 0.291 219 I C 0.989 177.028 176.117 -0.129 0.000 1.033 219 I CA -0.206 61.044 61.300 -0.083 0.000 1.253 219 I CB 1.128 39.067 38.000 -0.101 0.000 1.396 219 I HN 0.567 nan 8.210 nan 0.000 0.476 220 G N 5.747 114.457 108.800 -0.150 0.000 2.372 220 G HA2 0.537 4.497 3.960 -0.000 0.000 0.283 220 G HA3 0.537 4.497 3.960 -0.000 0.000 0.283 220 G C -0.633 174.141 174.900 -0.209 0.000 1.177 220 G CA -0.240 44.774 45.100 -0.144 0.000 0.842 220 G HN 0.371 nan 8.290 nan 0.000 0.503 221 V N 2.919 122.732 119.914 -0.168 0.000 2.531 221 V HA 0.583 4.703 4.120 -0.000 0.000 0.301 221 V C -0.903 175.255 176.094 0.107 0.000 1.034 221 V CA -0.719 61.506 62.300 -0.125 0.000 0.865 221 V CB 1.844 33.401 31.823 -0.444 0.000 0.995 221 V HN 0.823 nan 8.190 nan 0.000 0.424 222 D N 2.602 123.173 120.400 0.285 0.000 2.769 222 D HA 0.316 4.955 4.640 -0.000 0.000 0.219 222 D C 0.480 176.934 176.300 0.258 0.000 1.245 222 D CA -0.469 53.703 54.000 0.286 0.000 0.801 222 D CB 2.390 43.375 40.800 0.308 0.000 1.598 222 D HN 0.504 nan 8.370 nan 0.000 0.485 223 I N -0.243 120.420 120.570 0.155 0.000 3.564 223 I HA 0.197 4.367 4.170 -0.000 0.000 0.294 223 I C 0.458 176.580 176.117 0.009 0.000 1.289 223 I CA 0.123 61.485 61.300 0.104 0.000 1.325 223 I CB -0.116 37.940 38.000 0.094 0.000 1.039 223 I HN -0.037 nan 8.210 nan 0.000 0.474 224 N N 2.829 121.499 118.700 -0.051 0.000 2.621 224 N HA 0.132 4.872 4.740 -0.000 0.000 0.237 224 N C 0.864 176.108 175.510 -0.444 0.000 0.997 224 N CA -0.568 52.389 53.050 -0.155 0.000 0.918 224 N CB 1.068 39.512 38.487 -0.073 0.000 1.122 224 N HN 0.343 nan 8.380 nan 0.000 0.510 225 K N 1.333 121.360 120.400 -0.622 0.000 2.360 225 K HA -0.075 4.244 4.320 -0.000 0.000 0.201 225 K C -0.098 176.052 176.600 -0.750 0.000 1.046 225 K CA 0.957 56.512 56.287 -1.221 0.000 0.945 225 K CB 0.245 32.366 32.500 -0.632 0.000 0.750 225 K HN 0.288 nan 8.250 nan 0.000 0.464 226 D N 1.333 121.514 120.400 -0.365 0.000 2.371 226 D HA -0.056 4.584 4.640 -0.000 0.000 0.221 226 D C 1.171 177.406 176.300 -0.109 0.000 0.986 226 D CA 0.708 54.605 54.000 -0.172 0.000 0.899 226 D CB 0.227 40.969 40.800 -0.095 0.000 0.902 226 D HN 0.240 nan 8.370 nan 0.000 0.530 227 K N -0.048 120.260 120.400 -0.154 0.000 2.379 227 K HA 0.050 4.370 4.320 -0.000 0.000 0.194 227 K C 1.628 178.350 176.600 0.204 0.000 1.031 227 K CA -0.067 56.235 56.287 0.024 0.000 1.037 227 K CB -0.053 32.480 32.500 0.055 0.000 0.824 227 K HN 0.116 nan 8.250 nan 0.000 0.516 228 F N 1.792 121.764 119.950 0.037 0.000 2.134 228 F HA -0.091 4.436 4.527 -0.000 0.000 0.299 228 F C 2.478 178.303 175.800 0.041 0.000 1.097 228 F CA 0.510 58.532 58.000 0.037 0.000 1.264 228 F CB -1.438 37.583 39.000 0.034 0.000 1.001 228 F HN -0.018 nan 8.300 nan 0.000 0.479 229 A N 0.185 123.144 122.820 0.232 0.000 1.873 229 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 229 A C 2.436 180.097 177.584 0.128 0.000 1.193 229 A CA 2.157 54.280 52.037 0.143 0.000 0.629 229 A CB -0.941 18.115 19.000 0.094 0.000 0.826 229 A HN 0.329 nan 8.150 nan 0.000 0.447 230 R N -0.631 119.952 120.500 0.138 0.000 2.115 230 R HA -0.013 4.327 4.340 -0.000 0.000 0.230 230 R C 2.256 178.708 176.300 0.254 0.000 1.111 230 R CA 1.245 57.450 56.100 0.174 0.000 0.976 230 R CB -0.374 30.022 30.300 0.161 0.000 0.870 230 R HN 0.457 nan 8.270 nan 0.000 0.445 231 A N 1.345 124.278 122.820 0.190 0.000 1.902 231 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 231 A C 1.849 179.529 177.584 0.160 0.000 1.181 231 A CA 1.288 53.422 52.037 0.161 0.000 0.623 231 A CB -0.287 18.790 19.000 0.128 0.000 0.818 231 A HN 0.175 nan 8.150 nan 0.000 0.443 232 K N 0.097 120.570 120.400 0.122 0.000 2.057 232 K HA -0.148 4.172 4.320 -0.000 0.000 0.207 232 K C 1.777 178.417 176.600 0.066 0.000 1.049 232 K CA 1.621 57.953 56.287 0.075 0.000 0.931 232 K CB -0.450 32.086 32.500 0.059 0.000 0.714 232 K HN 0.717 nan 8.250 nan 0.000 0.440 233 E N -0.331 119.908 120.200 0.065 0.000 2.153 233 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 233 E C 1.822 178.362 176.600 -0.101 0.000 0.988 233 E CA 0.912 57.293 56.400 -0.031 0.000 0.811 233 E CB -0.204 29.453 29.700 -0.071 0.000 0.746 233 E HN 0.223 nan 8.360 nan 0.000 0.466 234 F N -0.614 119.305 119.950 -0.052 0.000 2.558 234 F HA 0.086 4.613 4.527 0.000 0.000 0.298 234 F C 1.742 177.527 175.800 -0.026 0.000 1.119 234 F CA 1.048 59.013 58.000 -0.059 0.000 1.451 234 F CB 0.870 39.823 39.000 -0.077 0.000 1.091 234 F HN 0.141 nan 8.300 nan 0.000 0.563 235 G N -0.873 108.004 108.800 0.129 0.000 2.613 235 G HA2 0.001 3.961 3.960 -0.000 0.000 0.199 235 G HA3 0.001 3.961 3.960 -0.000 0.000 0.199 235 G C 0.207 175.143 174.900 0.061 0.000 0.991 235 G CA -0.419 44.729 45.100 0.079 0.000 0.756 235 G HN 0.426 nan 8.290 nan 0.000 0.515 236 A N 1.187 124.046 122.820 0.064 0.000 2.546 236 A HA 0.532 4.852 4.320 -0.000 0.000 0.243 236 A C 1.703 179.291 177.584 0.006 0.000 1.063 236 A CA 1.651 53.702 52.037 0.024 0.000 0.757 236 A CB 0.214 19.216 19.000 0.004 0.000 0.991 236 A HN 1.310 nan 8.150 nan 0.000 0.503 237 T N -0.590 113.962 114.554 -0.003 0.000 3.043 237 T HA 0.217 4.567 4.350 -0.000 0.000 0.263 237 T C 0.357 175.040 174.700 -0.028 0.000 1.094 237 T CA 0.915 63.011 62.100 -0.006 0.000 1.127 237 T CB -0.457 68.413 68.868 0.003 0.000 0.905 237 T HN 0.969 nan 8.240 nan 0.000 0.490 238 E N -1.261 118.902 120.200 -0.061 0.000 2.392 238 E HA 0.508 4.857 4.350 -0.000 0.000 0.281 238 E C -1.987 174.492 176.600 -0.202 0.000 1.088 238 E CA -1.263 55.074 56.400 -0.106 0.000 0.850 238 E CB 0.690 30.345 29.700 -0.074 0.000 1.267 238 E HN 0.121 nan 8.360 nan 0.000 0.438 239 C N 1.605 120.693 119.300 -0.354 0.000 2.712 239 C HA 0.821 5.281 4.460 -0.000 0.000 0.308 239 C C -0.425 174.178 174.990 -0.646 0.000 1.201 239 C CA -0.501 58.111 59.018 -0.676 0.000 1.554 239 C CB 0.620 27.539 27.740 -1.368 0.000 2.117 239 C HN 0.705 nan 8.230 nan 0.000 0.480 240 I N 0.498 120.794 120.570 -0.457 0.000 2.828 240 I HA 0.622 4.792 4.170 -0.000 0.000 0.302 240 I C -1.078 175.158 176.117 0.199 0.000 1.101 240 I CA -0.406 60.861 61.300 -0.055 0.000 1.031 240 I CB 1.928 39.947 38.000 0.033 0.000 1.231 240 I HN 0.493 nan 8.210 nan 0.000 0.427 241 N N 4.752 123.707 118.700 0.425 0.000 2.446 241 N HA 0.462 5.202 4.740 -0.000 0.000 0.265 241 N C -2.189 173.554 175.510 0.389 0.000 0.975 241 N CA -2.456 50.847 53.050 0.421 0.000 0.928 241 N CB 2.072 40.777 38.487 0.363 0.000 1.160 241 N HN 0.352 nan 8.380 nan 0.000 0.495 242 P HA -0.142 nan 4.420 nan 0.000 0.217 242 P C 0.661 178.137 177.300 0.293 0.000 1.148 242 P CA 1.432 64.708 63.100 0.294 0.000 0.828 242 P CB 0.345 32.170 31.700 0.208 0.000 0.783 243 Q N -0.992 118.932 119.800 0.206 0.000 2.364 243 Q HA -0.118 4.221 4.340 -0.000 0.000 0.207 243 Q C 0.885 176.930 176.000 0.076 0.000 0.970 243 Q CA 0.831 56.711 55.803 0.128 0.000 0.888 243 Q CB -0.392 28.397 28.738 0.085 0.000 0.951 243 Q HN 0.371 nan 8.270 nan 0.000 0.469 244 D N -0.479 119.953 120.400 0.053 0.000 2.340 244 D HA 0.052 4.692 4.640 -0.000 0.000 0.220 244 D C -0.473 175.504 176.300 -0.537 0.000 1.039 244 D CA 0.540 54.393 54.000 -0.245 0.000 0.866 244 D CB 0.211 40.787 40.800 -0.372 0.000 0.913 244 D HN 0.055 nan 8.370 nan 0.000 0.523 245 F N -0.279 119.697 119.950 0.045 0.000 2.563 245 F HA 0.174 4.701 4.527 -0.000 0.000 0.316 245 F C 1.564 177.385 175.800 0.035 0.000 1.076 245 F CA -0.963 57.059 58.000 0.036 0.000 0.921 245 F CB 1.709 40.731 39.000 0.036 0.000 1.209 245 F HN -0.319 nan 8.300 nan 0.000 0.462 246 S N 0.079 115.898 115.700 0.198 0.000 2.439 246 S HA 0.122 4.592 4.470 -0.000 0.000 0.224 246 S C 0.517 175.189 174.600 0.121 0.000 1.029 246 S CA 0.110 58.384 58.200 0.122 0.000 0.946 246 S CB -0.280 62.968 63.200 0.080 0.000 0.797 246 S HN 0.529 nan 8.310 nan 0.000 0.504 247 K N 2.292 122.777 120.400 0.140 0.000 2.168 247 K HA 0.376 4.696 4.320 -0.000 0.000 0.258 247 K C -2.757 173.889 176.600 0.076 0.000 1.010 247 K CA -1.965 54.375 56.287 0.087 0.000 0.929 247 K CB -0.161 32.379 32.500 0.066 0.000 0.998 247 K HN 0.111 nan 8.250 nan 0.000 0.479 248 P HA -0.063 nan 4.420 nan 0.000 0.267 248 P C 0.582 177.893 177.300 0.018 0.000 1.200 248 P CA -0.100 63.023 63.100 0.039 0.000 0.772 248 P CB 0.388 32.101 31.700 0.022 0.000 0.855 249 I N 2.431 123.026 120.570 0.043 0.000 2.264 249 I HA -0.290 3.880 4.170 -0.000 0.000 0.248 249 I C 2.067 178.191 176.117 0.011 0.000 1.111 249 I CA 1.677 62.993 61.300 0.026 0.000 1.382 249 I CB -0.706 37.388 38.000 0.157 0.000 1.060 249 I HN 0.398 nan 8.210 nan 0.000 0.418 250 Q N 0.078 119.898 119.800 0.033 0.000 2.124 250 Q HA -0.252 4.088 4.340 -0.000 0.000 0.202 250 Q C 1.876 177.851 176.000 -0.042 0.000 0.977 250 Q CA 1.940 57.748 55.803 0.007 0.000 0.850 250 Q CB -0.898 27.820 28.738 -0.033 0.000 0.901 250 Q HN 0.624 nan 8.270 nan 0.000 0.429 251 E N 0.650 120.822 120.200 -0.047 0.000 2.106 251 E HA -0.085 4.265 4.350 -0.000 0.000 0.192 251 E C 2.227 178.773 176.600 -0.090 0.000 0.984 251 E CA 1.141 57.507 56.400 -0.057 0.000 0.806 251 E CB 0.125 29.805 29.700 -0.033 0.000 0.750 251 E HN 0.172 nan 8.360 nan 0.000 0.458 252 V N 1.368 121.194 119.914 -0.147 0.000 2.307 252 V HA -0.252 3.868 4.120 -0.000 0.000 0.245 252 V C 2.287 178.253 176.094 -0.213 0.000 1.045 252 V CA 1.440 63.580 62.300 -0.267 0.000 1.024 252 V CB -0.399 31.062 31.823 -0.604 0.000 0.651 252 V HN 0.262 nan 8.190 nan 0.000 0.449 253 L N -0.718 120.407 121.223 -0.164 0.000 2.046 253 L HA -0.165 4.174 4.340 -0.000 0.000 0.208 253 L C 2.362 179.186 176.870 -0.076 0.000 1.077 253 L CA 1.582 56.355 54.840 -0.111 0.000 0.747 253 L CB -0.472 41.552 42.059 -0.058 0.000 0.896 253 L HN 0.261 nan 8.230 nan 0.000 0.432 254 I N -0.311 120.211 120.570 -0.079 0.000 2.226 254 I HA -0.312 3.858 4.170 -0.000 0.000 0.245 254 I C 2.625 178.701 176.117 -0.068 0.000 1.100 254 I CA 1.413 62.662 61.300 -0.085 0.000 1.374 254 I CB -0.240 37.698 38.000 -0.103 0.000 1.057 254 I HN 0.352 nan 8.210 nan 0.000 0.413 255 E N 0.975 121.136 120.200 -0.065 0.000 2.072 255 E HA -0.230 4.120 4.350 -0.000 0.000 0.191 255 E C 2.372 178.955 176.600 -0.029 0.000 0.985 255 E CA 1.208 57.583 56.400 -0.043 0.000 0.801 255 E CB 0.002 29.679 29.700 -0.039 0.000 0.750 255 E HN 0.405 nan 8.360 nan 0.000 0.452 256 M N 0.051 119.625 119.600 -0.043 0.000 2.213 256 M HA -0.101 4.379 4.480 -0.000 0.000 0.263 256 M C 1.988 178.287 176.300 -0.002 0.000 1.062 256 M CA 1.822 57.106 55.300 -0.026 0.000 1.105 256 M CB 0.030 32.599 32.600 -0.052 0.000 1.385 256 M HN 0.155 nan 8.290 nan 0.000 0.417 257 T N -4.280 110.275 114.554 0.003 0.000 3.134 257 T HA 0.160 4.509 4.350 -0.000 0.000 0.260 257 T C 0.212 174.953 174.700 0.067 0.000 1.027 257 T CA 0.030 62.155 62.100 0.042 0.000 0.913 257 T CB -0.187 68.715 68.868 0.057 0.000 1.046 257 T HN 0.389 nan 8.240 nan 0.000 0.553 258 D N 0.475 120.895 120.400 0.032 0.000 2.699 258 D HA -0.089 4.551 4.640 -0.000 0.000 0.239 258 D C 1.072 177.387 176.300 0.024 0.000 1.136 258 D CA 1.641 55.663 54.000 0.036 0.000 0.668 258 D CB -1.372 39.471 40.800 0.071 0.000 1.060 258 D HN 0.836 nan 8.370 nan 0.000 0.429 259 G N -1.521 107.228 108.800 -0.085 0.000 2.624 259 G HA2 0.440 4.400 3.960 -0.000 0.000 0.190 259 G HA3 0.440 4.400 3.960 -0.000 0.000 0.190 259 G C 0.991 175.643 174.900 -0.413 0.000 1.008 259 G CA 0.589 45.478 45.100 -0.351 0.000 0.731 259 G HN 1.668 nan 8.290 nan 0.000 0.478 260 G N -1.551 107.176 108.800 -0.122 0.000 2.357 260 G HA2 0.498 4.458 3.960 -0.000 0.000 0.643 260 G HA3 0.498 4.458 3.960 -0.000 0.000 0.643 260 G C -0.130 174.805 174.900 0.059 0.000 1.358 260 G CA 0.233 45.283 45.100 -0.083 0.000 0.986 260 G HN 1.817 nan 8.290 nan 0.000 0.620 261 V N -1.488 118.449 119.914 0.038 0.000 3.036 261 V HA 0.658 4.778 4.120 -0.000 0.000 0.308 261 V C 0.993 177.129 176.094 0.071 0.000 1.070 261 V CA 0.572 62.925 62.300 0.090 0.000 1.056 261 V CB 1.619 33.500 31.823 0.097 0.000 1.084 261 V HN 0.657 nan 8.190 nan 0.000 0.471 262 D N 0.129 120.607 120.400 0.130 0.000 2.162 262 D HA 0.072 4.712 4.640 -0.000 0.000 0.203 262 D C -0.187 175.879 176.300 -0.390 0.000 0.967 262 D CA 1.962 55.976 54.000 0.024 0.000 0.840 262 D CB -0.050 40.838 40.800 0.148 0.000 0.972 262 D HN 0.715 nan 8.370 nan 0.000 0.482 263 Y N -0.635 119.712 120.300 0.077 0.000 2.470 263 Y HA 0.339 4.889 4.550 -0.000 0.000 0.341 263 Y C -0.134 175.713 175.900 -0.088 0.000 1.021 263 Y CA -1.122 56.938 58.100 -0.067 0.000 1.025 263 Y CB 2.120 40.558 38.460 -0.037 0.000 1.266 263 Y HN -0.281 nan 8.280 nan 0.000 0.448 264 S N 1.756 117.374 115.700 -0.135 0.000 2.542 264 S HA 0.871 5.341 4.470 -0.000 0.000 0.293 264 S C -1.506 172.947 174.600 -0.246 0.000 1.089 264 S CA -0.752 57.470 58.200 0.036 0.000 0.961 264 S CB 1.401 64.698 63.200 0.162 0.000 1.062 264 S HN 0.356 nan 8.310 nan 0.000 0.483 265 F N 0.736 120.866 119.950 0.300 0.000 2.536 265 F HA 0.482 5.009 4.527 -0.000 0.000 0.322 265 F C 0.218 176.189 175.800 0.284 0.000 1.144 265 F CA -0.644 57.498 58.000 0.237 0.000 0.924 265 F CB 1.893 41.003 39.000 0.183 0.000 1.181 265 F HN 0.607 nan 8.300 nan 0.000 0.438 266 E N 2.727 123.114 120.200 0.312 0.000 2.081 266 E HA 0.324 4.674 4.350 -0.000 0.000 0.281 266 E C -0.968 175.761 176.600 0.216 0.000 0.986 266 E CA -0.115 56.414 56.400 0.215 0.000 0.796 266 E CB 1.200 30.937 29.700 0.061 0.000 1.085 266 E HN 0.793 nan 8.360 nan 0.000 0.398 267 C N 6.088 125.526 119.300 0.230 0.000 2.667 267 C HA 0.432 4.892 4.460 -0.000 0.000 0.261 267 C C 1.408 176.480 174.990 0.138 0.000 1.590 267 C CA -0.365 58.759 59.018 0.176 0.000 1.668 267 C CB -1.214 26.634 27.740 0.179 0.000 2.962 267 C HN 0.704 nan 8.230 nan 0.000 0.525 268 I N -0.082 120.552 120.570 0.106 0.000 4.228 268 I HA 0.325 4.495 4.170 -0.000 0.000 0.298 268 I C 1.821 177.939 176.117 0.001 0.000 1.206 268 I CA 0.902 62.241 61.300 0.064 0.000 1.322 268 I CB 0.050 38.102 38.000 0.086 0.000 1.411 268 I HN 0.367 nan 8.210 nan 0.000 0.454 269 G N 2.617 111.417 108.800 0.000 0.000 2.131 269 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.201 269 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.201 269 G C -0.231 174.643 174.900 -0.042 0.000 1.000 269 G CA -0.179 44.896 45.100 -0.042 0.000 0.680 269 G HN 0.306 nan 8.290 nan 0.000 0.514 270 N N 0.652 119.343 118.700 -0.015 0.000 2.469 270 N HA 0.391 5.131 4.740 -0.000 0.000 0.253 270 N C 1.789 177.293 175.510 -0.009 0.000 0.970 270 N CA 0.186 53.231 53.050 -0.008 0.000 0.940 270 N CB 1.798 40.293 38.487 0.013 0.000 1.128 270 N HN 0.578 nan 8.380 nan 0.000 0.503 271 V N 2.721 122.628 119.914 -0.012 0.000 2.568 271 V HA -0.163 3.957 4.120 -0.000 0.000 0.253 271 V C 1.837 177.941 176.094 0.017 0.000 1.072 271 V CA 1.380 63.678 62.300 -0.004 0.000 1.084 271 V CB -0.491 31.325 31.823 -0.012 0.000 0.676 271 V HN 0.520 nan 8.190 nan 0.000 0.469 272 K N 0.404 120.810 120.400 0.011 0.000 2.103 272 K HA 0.044 4.364 4.320 -0.000 0.000 0.204 272 K C 2.127 178.717 176.600 -0.016 0.000 1.052 272 K CA 1.426 57.719 56.287 0.011 0.000 0.945 272 K CB -0.285 32.225 32.500 0.017 0.000 0.722 272 K HN 0.481 nan 8.250 nan 0.000 0.443 273 V N 1.712 121.607 119.914 -0.032 0.000 2.548 273 V HA -0.182 3.938 4.120 -0.000 0.000 0.249 273 V C 2.189 178.151 176.094 -0.220 0.000 1.055 273 V CA 1.339 63.569 62.300 -0.117 0.000 1.065 273 V CB -0.415 31.373 31.823 -0.057 0.000 0.681 273 V HN 0.338 nan 8.190 nan 0.000 0.462 274 M N -0.211 119.344 119.600 -0.073 0.000 2.159 274 M HA -0.183 4.297 4.480 -0.000 0.000 0.263 274 M C 2.418 178.788 176.300 0.117 0.000 1.063 274 M CA 1.795 57.114 55.300 0.031 0.000 1.110 274 M CB -0.694 31.973 32.600 0.112 0.000 1.374 274 M HN 0.273 nan 8.290 nan 0.000 0.411 275 R N 0.764 121.320 120.500 0.092 0.000 2.075 275 R HA -0.075 4.265 4.340 -0.000 0.000 0.232 275 R C 2.241 178.430 176.300 -0.185 0.000 1.126 275 R CA 1.493 57.597 56.100 0.008 0.000 0.963 275 R CB -0.214 30.107 30.300 0.035 0.000 0.858 275 R HN 0.305 nan 8.270 nan 0.000 0.435 276 A N 0.886 123.597 122.820 -0.183 0.000 1.908 276 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 276 A C 2.376 179.764 177.584 -0.327 0.000 1.181 276 A CA 1.734 53.645 52.037 -0.211 0.000 0.627 276 A CB -0.826 18.079 19.000 -0.158 0.000 0.818 276 A HN 0.554 nan 8.150 nan 0.000 0.445 277 A N -0.596 121.879 122.820 -0.574 0.000 1.933 277 A HA -0.024 4.296 4.320 -0.000 0.000 0.218 277 A C 2.151 179.544 177.584 -0.319 0.000 1.175 277 A CA 1.730 53.415 52.037 -0.588 0.000 0.628 277 A CB -0.577 18.027 19.000 -0.659 0.000 0.814 277 A HN 0.722 nan 8.150 nan 0.000 0.444 278 L N 0.152 121.112 121.223 -0.438 0.000 2.027 278 L HA -0.110 4.230 4.340 -0.000 0.000 0.206 278 L C 2.080 178.659 176.870 -0.484 0.000 1.074 278 L CA 2.401 56.852 54.840 -0.648 0.000 0.745 278 L CB -0.599 40.674 42.059 -1.310 0.000 0.898 278 L HN 0.502 nan 8.230 nan 0.000 0.433 279 E N -0.376 119.580 120.200 -0.407 0.000 2.338 279 E HA -0.098 4.252 4.350 -0.000 0.000 0.197 279 E C 1.919 178.393 176.600 -0.210 0.000 1.007 279 E CA 0.690 56.906 56.400 -0.308 0.000 0.849 279 E CB -0.199 29.354 29.700 -0.245 0.000 0.774 279 E HN 0.647 nan 8.360 nan 0.000 0.506 280 A N 0.559 123.287 122.820 -0.154 0.000 2.169 280 A HA 0.004 4.324 4.320 -0.000 0.000 0.212 280 A C 1.048 178.575 177.584 -0.094 0.000 1.153 280 A CA -0.035 51.964 52.037 -0.062 0.000 0.756 280 A CB -0.101 18.963 19.000 0.106 0.000 0.813 280 A HN 0.205 nan 8.150 nan 0.000 0.471 281 C N 0.727 119.928 119.300 -0.166 0.000 2.605 281 C HA 0.267 4.727 4.460 -0.000 0.000 0.404 281 C C 0.840 175.684 174.990 -0.244 0.000 1.284 281 C CA -0.709 58.197 59.018 -0.187 0.000 2.199 281 C CB -0.427 27.167 27.740 -0.243 0.000 2.647 281 C HN 0.590 nan 8.230 nan 0.000 0.604 282 H N 2.718 121.562 119.070 -0.375 0.000 2.897 282 H HA 0.082 4.638 4.556 -0.000 0.000 0.347 282 H C 0.363 175.287 175.328 -0.674 0.000 1.068 282 H CA 0.721 56.434 56.048 -0.559 0.000 1.426 282 H CB 0.522 29.808 29.762 -0.794 0.000 1.410 282 H HN 0.641 nan 8.280 nan 0.000 0.597 283 K N 1.844 121.899 120.400 -0.574 0.000 2.380 283 K HA 0.052 4.372 4.320 -0.000 0.000 0.267 283 K C 0.974 177.361 176.600 -0.356 0.000 0.990 283 K CA 0.872 56.939 56.287 -0.367 0.000 0.946 283 K CB 0.125 32.443 32.500 -0.304 0.000 0.937 283 K HN 0.883 nan 8.250 nan 0.000 0.491 284 G N 3.378 112.059 108.800 -0.199 0.000 2.458 284 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.237 284 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.237 284 G C 0.239 175.188 174.900 0.080 0.000 1.113 284 G CA 0.873 45.946 45.100 -0.045 0.000 0.655 284 G HN 0.924 nan 8.290 nan 0.000 0.513 285 W N 0.200 121.478 121.300 -0.036 0.000 1.807 285 W HA 0.636 5.296 4.660 0.000 0.000 0.251 285 W C 0.841 177.250 176.519 -0.184 0.000 0.848 285 W CA -0.165 57.115 57.345 -0.107 0.000 1.157 285 W CB -0.260 29.122 29.460 -0.129 0.000 0.992 285 W HN 0.702 nan 8.180 nan 0.000 0.506 286 G N 1.909 110.527 108.800 -0.304 0.000 2.491 286 G HA2 0.396 4.356 3.960 -0.000 0.000 0.238 286 G HA3 0.396 4.356 3.960 -0.000 0.000 0.238 286 G C -0.959 173.796 174.900 -0.242 0.000 1.277 286 G CA 0.305 45.236 45.100 -0.281 0.000 0.851 286 G HN 0.135 nan 8.290 nan 0.000 0.573 287 V N 0.799 120.532 119.914 -0.303 0.000 2.623 287 V HA 0.558 4.678 4.120 -0.000 0.000 0.304 287 V C -0.072 175.916 176.094 -0.177 0.000 1.054 287 V CA -0.803 61.377 62.300 -0.199 0.000 0.882 287 V CB 1.877 33.626 31.823 -0.122 0.000 1.002 287 V HN 0.827 nan 8.190 nan 0.000 0.424 288 S N 3.464 119.082 115.700 -0.137 0.000 2.473 288 S HA 0.779 5.249 4.470 -0.000 0.000 0.307 288 S C -0.893 173.726 174.600 0.032 0.000 1.094 288 S CA -0.434 57.693 58.200 -0.121 0.000 1.070 288 S CB 1.524 64.604 63.200 -0.200 0.000 1.019 288 S HN 0.500 nan 8.310 nan 0.000 0.480 289 V N 5.486 125.354 119.914 -0.076 0.000 2.384 289 V HA 0.428 4.548 4.120 -0.000 0.000 0.287 289 V C -0.246 175.922 176.094 0.124 0.000 1.020 289 V CA -0.763 61.557 62.300 0.035 0.000 0.850 289 V CB 1.652 33.477 31.823 0.004 0.000 0.987 289 V HN 0.727 nan 8.190 nan 0.000 0.436 290 V N 6.251 126.234 119.914 0.114 0.000 2.408 290 V HA 0.175 4.295 4.120 -0.000 0.000 0.267 290 V C 0.795 176.945 176.094 0.093 0.000 1.047 290 V CA 0.174 62.524 62.300 0.084 0.000 0.937 290 V CB 1.303 33.111 31.823 -0.026 0.000 0.999 290 V HN 0.754 nan 8.190 nan 0.000 0.472 291 V N 3.933 123.924 119.914 0.129 0.000 3.048 291 V HA 0.271 4.391 4.120 -0.000 0.000 0.241 291 V C 1.480 177.631 176.094 0.095 0.000 1.129 291 V CA 0.814 63.193 62.300 0.132 0.000 1.128 291 V CB -0.217 31.714 31.823 0.180 0.000 0.849 291 V HN 0.862 nan 8.190 nan 0.000 0.475 292 G N 0.623 109.471 108.800 0.080 0.000 2.544 292 G HA2 0.395 4.355 3.960 -0.000 0.000 0.242 292 G HA3 0.395 4.355 3.960 -0.000 0.000 0.242 292 G C -0.628 174.270 174.900 -0.004 0.000 1.247 292 G CA 0.000 45.125 45.100 0.042 0.000 0.840 292 G HN 0.107 nan 8.290 nan 0.000 0.578 293 V N 1.902 121.793 119.914 -0.037 0.000 2.350 293 V HA 0.544 4.664 4.120 -0.000 0.000 0.276 293 V C 0.881 176.891 176.094 -0.140 0.000 1.028 293 V CA -0.623 61.627 62.300 -0.083 0.000 0.860 293 V CB 0.574 32.340 31.823 -0.095 0.000 0.990 293 V HN 1.053 nan 8.190 nan 0.000 0.453 294 A N 4.430 127.177 122.820 -0.121 0.000 2.313 294 A HA 0.810 5.130 4.320 -0.000 0.000 0.261 294 A C 0.721 178.207 177.584 -0.163 0.000 1.090 294 A CA 0.135 52.097 52.037 -0.125 0.000 0.807 294 A CB 0.459 19.408 19.000 -0.085 0.000 1.055 294 A HN 1.261 nan 8.150 nan 0.000 0.492 295 A N 0.969 123.710 122.820 -0.131 0.000 2.425 295 A HA 0.500 4.820 4.320 -0.000 0.000 0.242 295 A C 0.970 178.556 177.584 0.004 0.000 1.077 295 A CA 0.292 52.282 52.037 -0.078 0.000 0.781 295 A CB -0.496 18.514 19.000 0.017 0.000 1.020 295 A HN 2.024 nan 8.150 nan 0.000 0.494 296 S N 1.013 116.770 115.700 0.096 0.000 2.558 296 S HA 0.392 4.862 4.470 -0.000 0.000 0.291 296 S C 1.350 175.977 174.600 0.045 0.000 1.306 296 S CA 0.285 58.533 58.200 0.079 0.000 1.056 296 S CB 0.414 63.688 63.200 0.123 0.000 0.836 296 S HN 2.592 nan 8.310 nan 0.000 0.504 297 G N 1.810 110.622 108.800 0.021 0.000 2.417 297 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.233 297 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.233 297 G C -0.100 174.800 174.900 -0.001 0.000 1.103 297 G CA 0.218 45.325 45.100 0.012 0.000 0.647 297 G HN 0.879 nan 8.290 nan 0.000 0.512 298 E N 1.819 122.017 120.200 -0.004 0.000 2.413 298 E HA 0.388 4.738 4.350 -0.000 0.000 0.263 298 E C 0.132 176.713 176.600 -0.031 0.000 1.015 298 E CA 0.563 56.955 56.400 -0.013 0.000 0.916 298 E CB 0.456 30.147 29.700 -0.016 0.000 0.947 298 E HN 0.655 nan 8.360 nan 0.000 0.440 299 E N 1.949 122.131 120.200 -0.029 0.000 2.263 299 E HA 0.440 4.790 4.350 -0.000 0.000 0.264 299 E C -0.241 176.331 176.600 -0.047 0.000 0.923 299 E CA -0.750 55.622 56.400 -0.047 0.000 0.802 299 E CB 1.640 31.321 29.700 -0.032 0.000 1.228 299 E HN 0.401 nan 8.360 nan 0.000 0.417 300 I N -1.445 119.072 120.570 -0.089 0.000 2.577 300 I HA 0.863 5.033 4.170 -0.000 0.000 0.305 300 I C -0.396 175.733 176.117 0.020 0.000 0.986 300 I CA -0.797 60.469 61.300 -0.057 0.000 1.189 300 I CB 1.712 39.555 38.000 -0.261 0.000 1.355 300 I HN 0.504 nan 8.210 nan 0.000 0.476 301 A N 2.965 125.881 122.820 0.161 0.000 2.609 301 A HA 0.894 5.214 4.320 -0.000 0.000 0.291 301 A C -0.547 177.159 177.584 0.203 0.000 1.096 301 A CA -0.455 51.680 52.037 0.164 0.000 0.684 301 A CB 2.001 21.048 19.000 0.079 0.000 1.282 301 A HN 0.899 nan 8.150 nan 0.000 0.412 302 T N -0.372 114.257 114.554 0.125 0.000 2.686 302 T HA 0.450 4.800 4.350 -0.000 0.000 0.308 302 T C -1.649 173.038 174.700 -0.021 0.000 1.667 302 T CA -0.721 61.375 62.100 -0.006 0.000 0.987 302 T CB 0.908 69.681 68.868 -0.159 0.000 1.652 302 T HN 0.674 nan 8.240 nan 0.000 0.496 303 R N 2.270 122.714 120.500 -0.093 0.000 2.308 303 R HA 0.312 4.652 4.340 -0.000 0.000 0.305 303 R C -1.592 174.639 176.300 -0.115 0.000 1.053 303 R CA -2.240 53.859 56.100 -0.001 0.000 0.957 303 R CB 0.961 31.407 30.300 0.244 0.000 1.022 303 R HN 0.518 nan 8.270 nan 0.000 0.461 304 P HA -0.188 nan 4.420 nan 0.000 0.220 304 P C 1.204 178.483 177.300 -0.035 0.000 1.144 304 P CA 1.278 64.371 63.100 -0.012 0.000 0.800 304 P CB -0.147 31.579 31.700 0.043 0.000 0.772 305 F N 0.800 120.726 119.950 -0.039 0.000 2.250 305 F HA -0.123 4.404 4.527 -0.000 0.000 0.301 305 F C 2.049 177.802 175.800 -0.077 0.000 1.077 305 F CA 0.972 58.941 58.000 -0.052 0.000 1.348 305 F CB -1.595 37.373 39.000 -0.052 0.000 1.040 305 F HN -0.208 nan 8.300 nan 0.000 0.509 306 Q N 0.826 120.043 119.800 -0.973 0.000 2.135 306 Q HA -0.120 4.219 4.340 -0.000 0.000 0.204 306 Q C 2.253 178.024 176.000 -0.382 0.000 0.981 306 Q CA 1.385 56.711 55.803 -0.795 0.000 0.856 306 Q CB -0.610 27.658 28.738 -0.784 0.000 0.902 306 Q HN 0.461 nan 8.270 nan 0.000 0.425 307 L N -0.735 120.333 121.223 -0.257 0.000 2.127 307 L HA -0.058 4.282 4.340 -0.000 0.000 0.203 307 L C 2.361 179.186 176.870 -0.075 0.000 1.080 307 L CA 0.819 55.577 54.840 -0.138 0.000 0.768 307 L CB -0.914 41.104 42.059 -0.068 0.000 0.924 307 L HN -0.053 nan 8.230 nan 0.000 0.444 308 V N -0.322 119.568 119.914 -0.041 0.000 2.490 308 V HA -0.232 3.888 4.120 -0.000 0.000 0.250 308 V C 2.005 178.102 176.094 0.006 0.000 1.061 308 V CA 1.968 64.271 62.300 0.004 0.000 1.064 308 V CB -1.152 30.697 31.823 0.043 0.000 0.670 308 V HN 0.656 nan 8.190 nan 0.000 0.461 309 T N -2.399 112.153 114.554 -0.002 0.000 3.324 309 T HA 0.454 4.804 4.350 -0.000 0.000 0.250 309 T C 1.261 175.931 174.700 -0.050 0.000 1.059 309 T CA 0.656 62.755 62.100 -0.001 0.000 0.951 309 T CB 0.333 69.230 68.868 0.048 0.000 1.030 309 T HN 0.795 nan 8.240 nan 0.000 0.576 310 G N 1.391 110.157 108.800 -0.056 0.000 2.211 310 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.201 310 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.201 310 G C 0.147 174.988 174.900 -0.098 0.000 0.997 310 G CA -0.699 44.366 45.100 -0.058 0.000 0.652 310 G HN 0.639 nan 8.290 nan 0.000 0.500 311 R N 0.638 121.045 120.500 -0.156 0.000 2.459 311 R HA 0.623 4.963 4.340 -0.000 0.000 0.281 311 R C -0.524 175.692 176.300 -0.139 0.000 1.050 311 R CA 0.118 56.101 56.100 -0.194 0.000 1.055 311 R CB 1.022 31.143 30.300 -0.299 0.000 1.045 311 R HN 0.128 nan 8.270 nan 0.000 0.495 312 T N 1.338 115.822 114.554 -0.116 0.000 2.841 312 T HA 0.261 4.611 4.350 -0.000 0.000 0.283 312 T C -1.352 173.364 174.700 0.028 0.000 1.000 312 T CA -0.544 61.541 62.100 -0.024 0.000 0.977 312 T CB 1.063 69.933 68.868 0.004 0.000 0.979 312 T HN 0.345 nan 8.240 nan 0.000 0.446 313 W N 3.926 125.182 121.300 -0.073 0.000 2.417 313 W HA 0.579 5.239 4.660 -0.000 0.000 0.315 313 W C -0.239 176.249 176.519 -0.052 0.000 1.045 313 W CA -1.309 55.991 57.345 -0.075 0.000 1.221 313 W CB 0.912 30.324 29.460 -0.079 0.000 1.309 313 W HN 0.609 nan 8.180 nan 0.000 0.453 314 K N 1.991 122.543 120.400 0.254 0.000 2.372 314 K HA 0.898 5.218 4.320 -0.000 0.000 0.251 314 K C -0.217 176.409 176.600 0.043 0.000 1.055 314 K CA -1.070 55.273 56.287 0.093 0.000 0.879 314 K CB 2.313 34.860 32.500 0.078 0.000 1.384 314 K HN 0.483 nan 8.250 nan 0.000 0.465 315 G N -0.472 108.337 108.800 0.015 0.000 2.684 315 G HA2 0.530 4.490 3.960 -0.000 0.000 0.290 315 G HA3 0.530 4.490 3.960 -0.000 0.000 0.290 315 G C -1.629 173.288 174.900 0.028 0.000 1.425 315 G CA -0.260 44.845 45.100 0.009 0.000 0.822 315 G HN 0.346 nan 8.290 nan 0.000 0.482 316 T N -1.434 113.147 114.554 0.045 0.000 2.900 316 T HA 0.720 5.070 4.350 -0.000 0.000 0.303 316 T C -1.127 173.619 174.700 0.077 0.000 1.142 316 T CA 0.209 62.336 62.100 0.046 0.000 1.007 316 T CB 1.539 70.430 68.868 0.038 0.000 1.156 316 T HN 1.637 nan 8.240 nan 0.000 0.490 317 A N 2.894 125.770 122.820 0.093 0.000 2.311 317 A HA 0.720 5.040 4.320 -0.000 0.000 0.306 317 A C -0.021 177.720 177.584 0.260 0.000 1.189 317 A CA -0.526 51.611 52.037 0.168 0.000 0.791 317 A CB -0.021 19.058 19.000 0.133 0.000 1.172 317 A HN 1.542 nan 8.150 nan 0.000 0.481 318 F N 2.333 122.364 119.950 0.135 0.000 3.100 318 F HA -0.263 4.264 4.527 -0.000 0.000 0.283 318 F C 1.409 177.311 175.800 0.169 0.000 0.900 318 F CA 1.620 59.711 58.000 0.151 0.000 1.010 318 F CB -0.894 38.103 39.000 -0.005 0.000 1.029 318 F HN 2.099 nan 8.300 nan 0.000 0.637 319 G N -0.086 108.703 108.800 -0.017 0.000 2.180 319 G HA2 0.061 4.021 3.960 -0.000 0.000 0.263 319 G HA3 0.061 4.021 3.960 -0.000 0.000 0.263 319 G C 2.225 176.797 174.900 -0.547 0.000 0.989 319 G CA 1.180 46.124 45.100 -0.260 0.000 0.692 319 G HN 2.348 nan 8.290 nan 0.000 0.526 320 G N -2.323 106.321 108.800 -0.261 0.000 2.148 320 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.254 320 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.254 320 G C 0.384 175.139 174.900 -0.243 0.000 0.981 320 G CA 0.543 45.496 45.100 -0.243 0.000 0.670 320 G HN 1.196 nan 8.290 nan 0.000 0.528 321 W N 1.380 122.647 121.300 -0.055 0.000 2.304 321 W HA 0.545 5.205 4.660 -0.000 0.000 0.313 321 W C 0.835 177.409 176.519 0.092 0.000 1.323 321 W CA -0.928 56.399 57.345 -0.031 0.000 1.223 321 W CB 0.711 30.071 29.460 -0.166 0.000 1.237 321 W HN -0.172 nan 8.180 nan 0.000 0.535 322 K N 3.276 123.860 120.400 0.306 0.000 2.307 322 K HA -0.022 4.298 4.320 -0.000 0.000 0.285 322 K C 1.331 178.075 176.600 0.240 0.000 1.073 322 K CA 0.310 56.723 56.287 0.210 0.000 0.996 322 K CB 0.696 33.285 32.500 0.148 0.000 0.994 322 K HN 0.724 nan 8.250 nan 0.000 0.452 323 S N 2.168 118.016 115.700 0.246 0.000 2.389 323 S HA -0.218 4.252 4.470 -0.000 0.000 0.229 323 S C 1.903 176.572 174.600 0.115 0.000 1.048 323 S CA 1.795 60.131 58.200 0.227 0.000 1.117 323 S CB -0.565 62.664 63.200 0.049 0.000 1.020 323 S HN 0.331 nan 8.310 nan 0.000 0.430 324 V N 3.800 123.750 119.914 0.061 0.000 2.407 324 V HA -0.189 3.931 4.120 -0.000 0.000 0.248 324 V C 2.877 178.996 176.094 0.042 0.000 1.055 324 V CA 2.197 64.519 62.300 0.036 0.000 1.049 324 V CB -1.143 30.694 31.823 0.022 0.000 0.662 324 V HN 0.859 nan 8.190 nan 0.000 0.455 325 E N -0.479 119.758 120.200 0.060 0.000 2.250 325 E HA -0.065 4.285 4.350 -0.000 0.000 0.192 325 E C 2.058 178.689 176.600 0.052 0.000 0.986 325 E CA 1.166 57.599 56.400 0.055 0.000 0.849 325 E CB -0.151 29.589 29.700 0.066 0.000 0.797 325 E HN 0.489 nan 8.360 nan 0.000 0.482 326 S N 0.653 116.396 115.700 0.073 0.000 2.421 326 S HA 0.007 4.477 4.470 -0.000 0.000 0.224 326 S C 2.059 176.572 174.600 -0.145 0.000 1.035 326 S CA 0.480 58.685 58.200 0.007 0.000 0.953 326 S CB 0.166 63.459 63.200 0.155 0.000 0.810 326 S HN 0.092 nan 8.310 nan 0.000 0.497 327 V N 3.086 122.957 119.914 -0.072 0.000 2.392 327 V HA -0.111 4.009 4.120 -0.000 0.000 0.249 327 V C -0.883 175.157 176.094 -0.090 0.000 1.059 327 V CA 1.805 64.046 62.300 -0.098 0.000 1.051 327 V CB -1.589 30.243 31.823 0.016 0.000 0.658 327 V HN 0.327 nan 8.190 nan 0.000 0.455 328 P HA -0.118 nan 4.420 nan 0.000 0.217 328 P C 1.582 178.856 177.300 -0.044 0.000 1.150 328 P CA 1.302 64.383 63.100 -0.031 0.000 0.832 328 P CB -0.036 31.658 31.700 -0.010 0.000 0.787 329 K N -0.687 119.674 120.400 -0.065 0.000 2.148 329 K HA -0.029 4.291 4.320 -0.000 0.000 0.204 329 K C 2.006 178.544 176.600 -0.102 0.000 1.050 329 K CA 0.999 57.248 56.287 -0.063 0.000 0.942 329 K CB -0.585 31.886 32.500 -0.048 0.000 0.724 329 K HN 0.182 nan 8.250 nan 0.000 0.446 330 L N 0.567 121.670 121.223 -0.199 0.000 2.056 330 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 330 L C 2.322 179.138 176.870 -0.091 0.000 1.078 330 L CA 0.767 55.473 54.840 -0.224 0.000 0.749 330 L CB -0.445 41.379 42.059 -0.392 0.000 0.901 330 L HN -0.030 nan 8.230 nan 0.000 0.433 331 V N -0.770 119.111 119.914 -0.056 0.000 2.343 331 V HA -0.282 3.838 4.120 -0.000 0.000 0.247 331 V C 2.575 178.717 176.094 0.080 0.000 1.051 331 V CA 2.061 64.383 62.300 0.038 0.000 1.036 331 V CB -0.358 31.479 31.823 0.023 0.000 0.654 331 V HN 0.384 nan 8.190 nan 0.000 0.451 332 S N -0.628 115.083 115.700 0.018 0.000 2.382 332 S HA -0.196 4.274 4.470 -0.000 0.000 0.228 332 S C 1.877 176.476 174.600 -0.003 0.000 1.027 332 S CA 1.362 59.565 58.200 0.005 0.000 0.991 332 S CB -0.266 62.931 63.200 -0.005 0.000 0.823 332 S HN 0.693 nan 8.310 nan 0.000 0.469 333 E N -0.174 120.027 120.200 0.002 0.000 2.150 333 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 333 E C 1.803 178.407 176.600 0.007 0.000 0.985 333 E CA 0.974 57.373 56.400 -0.003 0.000 0.814 333 E CB -0.191 29.505 29.700 -0.008 0.000 0.752 333 E HN 0.699 nan 8.360 nan 0.000 0.466 334 Y N 1.348 121.600 120.300 -0.080 0.000 2.220 334 Y HA -0.134 4.416 4.550 0.000 0.000 0.291 334 Y C 2.097 177.972 175.900 -0.043 0.000 1.129 334 Y CA 1.376 59.437 58.100 -0.065 0.000 1.161 334 Y CB -0.151 38.271 38.460 -0.063 0.000 0.997 334 Y HN -0.106 nan 8.280 nan 0.000 0.522 335 M N 0.063 119.489 119.600 -0.289 0.000 2.159 335 M HA -0.150 4.330 4.480 -0.000 0.000 0.263 335 M C 2.056 178.205 176.300 -0.252 0.000 1.063 335 M CA 1.941 57.030 55.300 -0.351 0.000 1.110 335 M CB -1.007 31.514 32.600 -0.131 0.000 1.374 335 M HN 0.533 nan 8.290 nan 0.000 0.411 336 S N -0.692 114.916 115.700 -0.154 0.000 2.593 336 S HA 0.102 4.572 4.470 -0.000 0.000 0.217 336 S C 0.724 175.261 174.600 -0.105 0.000 0.966 336 S CA -0.152 57.985 58.200 -0.105 0.000 0.914 336 S CB -0.155 63.011 63.200 -0.057 0.000 0.776 336 S HN 0.468 nan 8.310 nan 0.000 0.523 337 K N 0.150 120.462 120.400 -0.146 0.000 3.281 337 K HA -0.214 4.106 4.320 -0.000 0.000 0.295 337 K C 0.944 177.512 176.600 -0.054 0.000 1.233 337 K CA 1.072 57.293 56.287 -0.110 0.000 0.866 337 K CB -1.472 30.967 32.500 -0.102 0.000 1.265 337 K HN 0.566 nan 8.250 nan 0.000 0.482 338 K N 1.496 121.874 120.400 -0.038 0.000 2.103 338 K HA -0.009 4.311 4.320 -0.000 0.000 0.204 338 K C 1.061 177.645 176.600 -0.027 0.000 1.052 338 K CA 1.293 57.572 56.287 -0.013 0.000 0.945 338 K CB 0.186 32.691 32.500 0.009 0.000 0.722 338 K HN 0.478 nan 8.250 nan 0.000 0.443 339 I N -1.906 118.638 120.570 -0.043 0.000 3.002 339 I HA 0.421 4.591 4.170 -0.000 0.000 0.310 339 I C -1.396 174.769 176.117 0.080 0.000 1.087 339 I CA -1.347 59.910 61.300 -0.072 0.000 1.017 339 I CB 2.155 39.968 38.000 -0.313 0.000 1.226 339 I HN -0.236 nan 8.210 nan 0.000 0.443 340 K N 2.160 122.650 120.400 0.150 0.000 2.156 340 K HA 0.680 5.000 4.320 -0.000 0.000 0.250 340 K C -0.372 176.473 176.600 0.409 0.000 0.955 340 K CA -0.794 55.651 56.287 0.264 0.000 0.855 340 K CB 2.725 35.305 32.500 0.134 0.000 1.101 340 K HN 0.528 nan 8.250 nan 0.000 0.434 341 V N 0.246 120.376 119.914 0.360 0.000 3.359 341 V HA -0.101 4.019 4.120 -0.000 0.000 0.204 341 V C 0.659 176.925 176.094 0.287 0.000 1.410 341 V CA 0.360 62.792 62.300 0.220 0.000 1.303 341 V CB 0.155 31.702 31.823 -0.460 0.000 1.198 341 V HN 0.674 nan 8.190 nan 0.000 0.531 342 D N 1.293 121.820 120.400 0.211 0.000 2.158 342 D HA -0.202 4.438 4.640 -0.000 0.000 0.197 342 D C 1.804 178.191 176.300 0.146 0.000 0.995 342 D CA 1.526 55.623 54.000 0.163 0.000 0.846 342 D CB -0.087 40.811 40.800 0.163 0.000 0.941 342 D HN 0.462 nan 8.370 nan 0.000 0.456 343 E N -0.962 119.307 120.200 0.115 0.000 2.463 343 E HA -0.070 4.280 4.350 -0.000 0.000 0.201 343 E C 1.237 177.866 176.600 0.048 0.000 1.045 343 E CA 0.343 56.745 56.400 0.002 0.000 0.872 343 E CB -0.214 29.346 29.700 -0.234 0.000 0.797 343 E HN 0.397 nan 8.360 nan 0.000 0.538 344 F N -0.614 119.446 119.950 0.183 0.000 2.619 344 F HA 0.062 4.589 4.527 -0.000 0.000 0.293 344 F C 0.628 176.470 175.800 0.070 0.000 1.119 344 F CA -0.055 58.023 58.000 0.131 0.000 1.445 344 F CB 0.426 39.467 39.000 0.069 0.000 1.119 344 F HN -0.257 nan 8.300 nan 0.000 0.573 345 V N 1.638 121.684 119.914 0.220 0.000 2.415 345 V HA 0.035 4.155 4.120 -0.000 0.000 0.267 345 V C 1.084 177.239 176.094 0.102 0.000 1.042 345 V CA 0.733 63.112 62.300 0.132 0.000 1.000 345 V CB 0.283 32.159 31.823 0.088 0.000 1.015 345 V HN 0.419 nan 8.190 nan 0.000 0.478 346 T N 0.380 114.999 114.554 0.109 0.000 2.990 346 T HA 0.215 4.564 4.350 -0.000 0.000 0.250 346 T C 0.349 175.127 174.700 0.130 0.000 1.041 346 T CA 0.195 62.357 62.100 0.103 0.000 1.010 346 T CB 0.028 68.960 68.868 0.106 0.000 1.003 346 T HN 0.664 nan 8.240 nan 0.000 0.499 347 H N 0.099 119.182 119.070 0.022 0.000 3.016 347 H HA 0.600 5.156 4.556 0.000 0.000 0.362 347 H C -1.614 173.719 175.328 0.008 0.000 1.233 347 H CA -0.767 55.288 56.048 0.012 0.000 1.124 347 H CB 1.572 31.338 29.762 0.005 0.000 1.850 347 H HN -0.006 nan 8.280 nan 0.000 0.549 348 N N 3.056 121.655 118.700 -0.170 0.000 2.310 348 N HA 0.424 5.164 4.740 -0.000 0.000 0.292 348 N C -1.476 174.061 175.510 0.046 0.000 1.049 348 N CA -0.427 52.609 53.050 -0.024 0.000 0.849 348 N CB 2.435 40.877 38.487 -0.074 0.000 1.532 348 N HN 0.369 nan 8.380 nan 0.000 0.479 349 L N 0.362 121.651 121.223 0.109 0.000 2.341 349 L HA 0.520 4.860 4.340 -0.000 0.000 0.254 349 L C 0.442 177.358 176.870 0.076 0.000 1.040 349 L CA -0.883 54.025 54.840 0.113 0.000 0.837 349 L CB 2.007 44.147 42.059 0.136 0.000 1.425 349 L HN 0.523 nan 8.230 nan 0.000 0.414 350 S N -0.771 114.974 115.700 0.076 0.000 2.646 350 S HA 0.298 4.768 4.470 -0.000 0.000 0.276 350 S C 0.749 175.434 174.600 0.142 0.000 1.222 350 S CA -0.476 57.779 58.200 0.091 0.000 1.014 350 S CB 1.088 64.332 63.200 0.072 0.000 0.991 350 S HN 0.516 nan 8.310 nan 0.000 0.533 351 F N 1.647 121.581 119.950 -0.026 0.000 2.120 351 F HA -0.131 4.396 4.527 0.000 0.000 0.300 351 F C 1.705 177.478 175.800 -0.045 0.000 1.095 351 F CA 1.810 59.783 58.000 -0.045 0.000 1.249 351 F CB -0.821 38.159 39.000 -0.033 0.000 0.995 351 F HN 0.659 nan 8.300 nan 0.000 0.480 352 D N 0.088 120.467 120.400 -0.035 0.000 2.263 352 D HA -0.159 4.481 4.640 -0.000 0.000 0.208 352 D C 1.359 177.587 176.300 -0.120 0.000 0.971 352 D CA 1.198 55.112 54.000 -0.144 0.000 0.867 352 D CB -0.319 40.449 40.800 -0.052 0.000 0.929 352 D HN 0.550 nan 8.370 nan 0.000 0.492 353 E N 0.132 120.298 120.200 -0.055 0.000 2.419 353 E HA 0.124 4.474 4.350 -0.000 0.000 0.190 353 E C 1.721 178.294 176.600 -0.043 0.000 1.040 353 E CA -0.331 56.049 56.400 -0.034 0.000 0.900 353 E CB 0.427 30.135 29.700 0.013 0.000 1.054 353 E HN 0.242 nan 8.360 nan 0.000 0.462 354 I N 1.455 121.965 120.570 -0.100 0.000 2.315 354 I HA -0.334 3.836 4.170 -0.000 0.000 0.251 354 I C 1.650 177.770 176.117 0.005 0.000 1.125 354 I CA 1.155 62.392 61.300 -0.106 0.000 1.392 354 I CB 0.105 37.953 38.000 -0.254 0.000 1.065 354 I HN 0.170 nan 8.210 nan 0.000 0.424 355 N N 0.972 119.676 118.700 0.007 0.000 2.289 355 N HA -0.238 4.502 4.740 -0.000 0.000 0.184 355 N C 1.737 177.312 175.510 0.109 0.000 1.016 355 N CA 1.038 54.142 53.050 0.090 0.000 0.872 355 N CB -0.234 38.240 38.487 -0.022 0.000 0.973 355 N HN 0.477 nan 8.380 nan 0.000 0.433 356 K N 1.070 121.487 120.400 0.030 0.000 2.211 356 K HA 0.009 4.329 4.320 -0.000 0.000 0.203 356 K C 1.861 178.440 176.600 -0.035 0.000 1.050 356 K CA 0.847 57.132 56.287 -0.004 0.000 0.945 356 K CB 0.061 32.542 32.500 -0.032 0.000 0.732 356 K HN 0.043 nan 8.250 nan 0.000 0.451 357 A N 0.485 123.279 122.820 -0.042 0.000 1.930 357 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 357 A C 1.810 179.303 177.584 -0.152 0.000 1.175 357 A CA 1.087 53.043 52.037 -0.135 0.000 0.627 357 A CB -0.655 18.225 19.000 -0.200 0.000 0.815 357 A HN 0.328 nan 8.150 nan 0.000 0.443 358 F N 0.265 120.177 119.950 -0.063 0.000 2.113 358 F HA -0.120 4.407 4.527 0.000 0.000 0.297 358 F C 2.445 178.244 175.800 -0.002 0.000 1.103 358 F CA 1.836 59.817 58.000 -0.032 0.000 1.248 358 F CB -0.401 38.582 39.000 -0.029 0.000 0.999 358 F HN 0.294 nan 8.300 nan 0.000 0.475 359 E N 0.419 120.728 120.200 0.182 0.000 2.038 359 E HA -0.242 4.108 4.350 -0.000 0.000 0.195 359 E C 2.268 178.918 176.600 0.084 0.000 1.000 359 E CA 1.566 58.045 56.400 0.133 0.000 0.803 359 E CB -0.526 29.217 29.700 0.071 0.000 0.750 359 E HN 0.367 nan 8.360 nan 0.000 0.448 360 L N 0.389 121.608 121.223 -0.006 0.000 2.129 360 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 360 L C 2.664 179.533 176.870 -0.003 0.000 1.087 360 L CA 1.011 55.822 54.840 -0.048 0.000 0.757 360 L CB -0.292 41.674 42.059 -0.155 0.000 0.896 360 L HN 0.279 nan 8.230 nan 0.000 0.434 361 M N -1.369 118.230 119.600 -0.003 0.000 2.175 361 M HA -0.238 4.242 4.480 -0.000 0.000 0.264 361 M C 2.263 178.644 176.300 0.135 0.000 1.063 361 M CA 1.628 56.919 55.300 -0.014 0.000 1.119 361 M CB -0.226 32.291 32.600 -0.138 0.000 1.377 361 M HN 0.277 nan 8.290 nan 0.000 0.415 362 H N -0.886 118.225 119.070 0.067 0.000 2.363 362 H HA -0.098 4.458 4.556 -0.000 0.000 0.301 362 H C 2.118 177.494 175.328 0.079 0.000 1.074 362 H CA 1.414 57.527 56.048 0.109 0.000 1.354 362 H CB 0.213 30.037 29.762 0.103 0.000 1.397 362 H HN 0.547 nan 8.280 nan 0.000 0.516 363 S N -0.397 115.357 115.700 0.090 0.000 2.507 363 S HA -0.002 4.468 4.470 -0.000 0.000 0.235 363 S C 1.768 176.382 174.600 0.023 0.000 0.988 363 S CA 0.763 58.959 58.200 -0.006 0.000 0.944 363 S CB -0.265 62.929 63.200 -0.010 0.000 0.762 363 S HN 0.742 nan 8.310 nan 0.000 0.526 364 G N 1.495 110.336 108.800 0.067 0.000 2.168 364 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.257 364 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.257 364 G C 0.615 175.538 174.900 0.039 0.000 0.997 364 G CA 0.642 45.783 45.100 0.068 0.000 0.708 364 G HN 0.600 nan 8.290 nan 0.000 0.520 365 K N -0.008 120.407 120.400 0.025 0.000 2.426 365 K HA 0.239 4.559 4.320 -0.000 0.000 0.193 365 K C 1.379 177.995 176.600 0.027 0.000 1.028 365 K CA 0.899 57.197 56.287 0.018 0.000 1.047 365 K CB 0.236 32.740 32.500 0.006 0.000 0.821 365 K HN 0.635 nan 8.250 nan 0.000 0.513 366 S N -1.096 114.621 115.700 0.028 0.000 2.704 366 S HA 0.431 4.901 4.470 -0.000 0.000 0.296 366 S C 0.475 175.104 174.600 0.048 0.000 1.138 366 S CA -0.977 57.246 58.200 0.038 0.000 0.875 366 S CB 1.292 64.502 63.200 0.017 0.000 1.151 366 S HN -0.192 nan 8.310 nan 0.000 0.500 367 I N -0.163 120.447 120.570 0.067 0.000 3.196 367 I HA 0.412 4.582 4.170 -0.000 0.000 0.248 367 I C 0.401 176.564 176.117 0.076 0.000 1.105 367 I CA 0.659 62.012 61.300 0.088 0.000 1.482 367 I CB -0.380 37.694 38.000 0.124 0.000 1.400 367 I HN 0.568 nan 8.210 nan 0.000 0.464 368 R N 0.509 121.062 120.500 0.088 0.000 2.564 368 R HA 0.472 4.812 4.340 -0.000 0.000 0.284 368 R C -1.144 175.189 176.300 0.055 0.000 1.031 368 R CA -0.296 55.836 56.100 0.053 0.000 0.904 368 R CB 2.050 32.396 30.300 0.078 0.000 1.199 368 R HN -0.003 nan 8.270 nan 0.000 0.443 369 T N 1.868 116.431 114.554 0.015 0.000 2.770 369 T HA 0.367 4.717 4.350 -0.000 0.000 0.283 369 T C -0.085 174.628 174.700 0.022 0.000 0.988 369 T CA -0.475 61.652 62.100 0.045 0.000 0.957 369 T CB 1.779 70.651 68.868 0.007 0.000 0.930 369 T HN 0.117 nan 8.240 nan 0.000 0.443 370 V N 4.369 124.308 119.914 0.042 0.000 2.407 370 V HA 0.358 4.478 4.120 -0.000 0.000 0.278 370 V C 0.070 176.182 176.094 0.030 0.000 1.037 370 V CA -0.669 61.643 62.300 0.021 0.000 0.900 370 V CB 1.535 33.366 31.823 0.013 0.000 0.983 370 V HN 0.677 nan 8.190 nan 0.000 0.459 371 V N 5.411 125.339 119.914 0.023 0.000 2.350 371 V HA 0.333 4.453 4.120 -0.000 0.000 0.276 371 V C 0.254 176.361 176.094 0.021 0.000 1.028 371 V CA -0.799 61.526 62.300 0.041 0.000 0.860 371 V CB 1.358 33.214 31.823 0.056 0.000 0.990 371 V HN 0.857 nan 8.190 nan 0.000 0.453 372 K N 5.721 126.136 120.400 0.025 0.000 2.312 372 K HA 0.371 4.691 4.320 -0.000 0.000 0.287 372 K C -0.153 176.428 176.600 -0.032 0.000 1.062 372 K CA -0.610 55.671 56.287 -0.010 0.000 0.934 372 K CB 0.533 33.034 32.500 0.002 0.000 1.027 372 K HN 0.461 nan 8.250 nan 0.000 0.478 373 I N 0.000 120.485 120.570 -0.142 0.000 2.984 373 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 373 I CA 0.000 61.126 61.300 -0.290 0.000 1.566 373 I CB 0.000 37.737 38.000 -0.438 0.000 1.214 373 I HN 0.000 nan 8.210 nan 0.000 0.494