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 3lnc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLKSVGVILV LSSPSGXXXX TVANKLLEXX XXNIVKSVSV TTRAARKGEK DATA SEQUENCE EGKDYYFVDR EEFLRLCSNG EIIEHAEVFG NFYGVPRKNL EDNVDKGVST DATA SEQUENCE LLVIDWQGAF KFMEMMREHV VSIFIMPPSM EELRRRXXXX XXXXXXXXXX DATA SEQUENCE RLKGAAFEIS HCEAYDYVIV NEDIEETADR ISNILRAEQM KTCRQVGLRE DATA SEQUENCE LLESRFPIED 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.321 176.300 0.035 0.000 1.140 1 M CA 0.000 55.324 55.300 0.039 0.000 0.988 1 M CB 0.000 32.638 32.600 0.064 0.000 1.302 2 L N 2.081 123.327 121.223 0.038 0.000 2.331 2 L HA 0.811 5.151 4.340 -0.000 0.000 0.278 2 L C 0.217 177.103 176.870 0.027 0.000 1.106 2 L CA -0.674 54.186 54.840 0.035 0.000 0.824 2 L CB -0.902 41.180 42.059 0.038 0.000 1.142 2 L HN 0.928 nan 8.230 nan 0.000 0.443 3 K N 1.458 121.873 120.400 0.024 0.000 2.118 3 K HA 0.747 5.067 4.320 -0.000 0.000 0.264 3 K C 0.099 176.713 176.600 0.023 0.000 1.000 3 K CA -0.263 56.036 56.287 0.020 0.000 0.929 3 K CB 1.371 33.881 32.500 0.017 0.000 1.021 3 K HN 0.825 nan 8.250 nan 0.000 0.463 4 S N 0.428 116.140 115.700 0.021 0.000 2.500 4 S HA 0.587 5.057 4.470 -0.000 0.000 0.301 4 S C -0.530 174.083 174.600 0.023 0.000 1.092 4 S CA -0.563 57.653 58.200 0.026 0.000 1.030 4 S CB 1.310 64.525 63.200 0.024 0.000 1.031 4 S HN 0.554 nan 8.310 nan 0.000 0.483 5 V N 3.679 123.615 119.914 0.035 0.000 2.924 5 V HA 0.411 4.531 4.120 -0.000 0.000 0.305 5 V C 1.502 177.607 176.094 0.018 0.000 1.073 5 V CA 0.122 62.438 62.300 0.026 0.000 1.098 5 V CB 0.934 32.797 31.823 0.067 0.000 1.000 5 V HN 0.998 nan 8.190 nan 0.000 0.484 6 G N 2.307 111.095 108.800 -0.021 0.000 2.606 6 G HA2 0.430 4.390 3.960 -0.000 0.000 0.252 6 G HA3 0.430 4.390 3.960 -0.000 0.000 0.252 6 G C -0.649 174.255 174.900 0.006 0.000 1.206 6 G CA -0.309 44.780 45.100 -0.018 0.000 0.861 6 G HN 0.553 nan 8.290 nan 0.000 0.561 7 V N 1.138 121.060 119.914 0.013 0.000 2.581 7 V HA 0.305 4.424 4.120 -0.000 0.000 0.303 7 V C 0.214 176.311 176.094 0.006 0.000 1.041 7 V CA -0.575 61.748 62.300 0.038 0.000 0.907 7 V CB 1.784 33.629 31.823 0.037 0.000 0.994 7 V HN 0.559 nan 8.190 nan 0.000 0.442 8 I N 5.467 126.048 120.570 0.018 0.000 2.269 8 I HA 0.199 4.369 4.170 -0.000 0.000 0.293 8 I C -0.370 175.719 176.117 -0.047 0.000 1.106 8 I CA -0.253 61.021 61.300 -0.043 0.000 1.248 8 I CB 0.746 38.717 38.000 -0.049 0.000 1.444 8 I HN 0.356 nan 8.210 nan 0.000 0.497 9 L N 8.924 130.113 121.223 -0.056 0.000 2.295 9 L HA 0.339 4.679 4.340 -0.000 0.000 0.288 9 L C -0.296 176.543 176.870 -0.051 0.000 1.079 9 L CA 0.012 54.834 54.840 -0.031 0.000 0.830 9 L CB 0.917 42.957 42.059 -0.031 0.000 1.200 9 L HN 0.240 nan 8.230 nan 0.000 0.438 10 V N 6.947 126.853 119.914 -0.012 0.000 2.370 10 V HA 0.418 4.538 4.120 -0.000 0.000 0.279 10 V C 0.089 176.244 176.094 0.101 0.000 1.029 10 V CA -0.532 61.770 62.300 0.002 0.000 0.870 10 V CB 1.381 33.215 31.823 0.018 0.000 0.984 10 V HN 0.549 nan 8.190 nan 0.000 0.451 11 L N 4.221 125.483 121.223 0.066 0.000 2.341 11 L HA 0.666 5.006 4.340 -0.000 0.000 0.278 11 L C -0.129 176.768 176.870 0.045 0.000 1.005 11 L CA -0.152 54.723 54.840 0.058 0.000 0.818 11 L CB 2.172 44.224 42.059 -0.012 0.000 1.259 11 L HN 0.583 nan 8.230 nan 0.000 0.418 12 S N 1.112 116.798 115.700 -0.023 0.000 2.526 12 S HA 0.656 5.126 4.470 -0.000 0.000 0.293 12 S C -0.764 173.494 174.600 -0.569 0.000 1.092 12 S CA -0.549 57.549 58.200 -0.171 0.000 0.980 12 S CB 2.277 65.491 63.200 0.024 0.000 1.048 12 S HN 0.580 nan 8.310 nan 0.000 0.483 13 S N 1.293 116.736 115.700 -0.428 0.000 2.599 13 S HA 0.679 5.149 4.470 -0.000 0.000 0.287 13 S C -2.046 172.398 174.600 -0.260 0.000 1.105 13 S CA -1.655 56.278 58.200 -0.446 0.000 0.899 13 S CB 1.356 64.426 63.200 -0.217 0.000 1.100 13 S HN 0.500 nan 8.310 nan 0.000 0.482 14 P HA 0.049 nan 4.420 nan 0.000 0.214 14 P C 1.652 178.955 177.300 0.004 0.000 1.152 14 P CA 1.196 64.322 63.100 0.044 0.000 0.874 14 P CB -0.445 31.343 31.700 0.146 0.000 0.782 15 S N -0.240 115.453 115.700 -0.012 0.000 2.380 15 S HA 0.016 4.486 4.470 -0.000 0.000 0.229 15 S C 1.334 175.920 174.600 -0.023 0.000 1.043 15 S CA 1.428 59.620 58.200 -0.014 0.000 1.038 15 S CB -1.739 61.454 63.200 -0.013 0.000 0.872 15 S HN 0.590 nan 8.310 nan 0.000 0.456 22 V N 2.092 121.987 119.914 -0.031 0.000 2.307 22 V HA 0.406 4.526 4.120 -0.000 0.000 0.245 22 V C 3.045 179.116 176.094 -0.038 0.000 1.045 22 V CA 2.996 65.276 62.300 -0.033 0.000 1.024 22 V CB -1.481 30.320 31.823 -0.037 0.000 0.651 22 V HN 1.003 nan 8.190 nan 0.000 0.449 23 A N 0.766 123.559 122.820 -0.044 0.000 1.892 23 A HA -0.298 4.022 4.320 -0.000 0.000 0.218 23 A C 2.287 179.843 177.584 -0.046 0.000 1.188 23 A CA 3.297 55.304 52.037 -0.049 0.000 0.631 23 A CB -1.656 17.308 19.000 -0.060 0.000 0.822 23 A HN 1.133 nan 8.150 nan 0.000 0.447 24 N N -0.450 118.224 118.700 -0.043 0.000 2.037 24 N HA -0.270 4.470 4.740 -0.000 0.000 0.196 24 N C 2.180 177.671 175.510 -0.032 0.000 1.034 24 N CA 3.966 56.993 53.050 -0.037 0.000 0.861 24 N CB -1.172 37.296 38.487 -0.031 0.000 1.039 24 N HN 0.936 nan 8.380 nan 0.000 0.427 25 K N 0.019 120.402 120.400 -0.029 0.000 2.063 25 K HA 0.275 4.595 4.320 -0.000 0.000 0.208 25 K C 2.857 179.441 176.600 -0.028 0.000 1.048 25 K CA 2.363 58.634 56.287 -0.026 0.000 0.928 25 K CB -1.811 30.675 32.500 -0.024 0.000 0.713 25 K HN 1.213 nan 8.250 nan 0.000 0.442 26 L N 0.197 121.401 121.223 -0.033 0.000 2.046 26 L HA 0.240 4.580 4.340 -0.000 0.000 0.208 26 L C 2.868 179.718 176.870 -0.033 0.000 1.077 26 L CA 2.191 57.010 54.840 -0.034 0.000 0.747 26 L CB -1.229 40.806 42.059 -0.040 0.000 0.896 26 L HN 0.480 nan 8.230 nan 0.000 0.432 27 L N 0.072 121.274 121.223 -0.034 0.000 2.291 27 L HA 0.146 4.486 4.340 -0.000 0.000 0.214 27 L C 2.090 178.944 176.870 -0.026 0.000 1.120 27 L CA 0.540 55.361 54.840 -0.032 0.000 0.799 27 L CB -0.866 41.171 42.059 -0.037 0.000 0.925 27 L HN 0.709 nan 8.230 nan 0.000 0.446 34 I N 0.720 121.278 120.570 -0.021 0.000 2.647 34 I HA 0.573 4.743 4.170 -0.000 0.000 0.295 34 I C -0.638 175.462 176.117 -0.027 0.000 1.078 34 I CA -0.816 60.468 61.300 -0.026 0.000 1.048 34 I CB 2.071 40.053 38.000 -0.030 0.000 1.239 34 I HN -0.126 nan 8.210 nan 0.000 0.421 35 V N 2.527 122.424 119.914 -0.029 0.000 2.815 35 V HA 0.784 4.903 4.120 -0.000 0.000 0.314 35 V C -0.052 176.020 176.094 -0.038 0.000 1.064 35 V CA -0.762 61.521 62.300 -0.029 0.000 0.952 35 V CB 1.072 32.882 31.823 -0.021 0.000 1.020 35 V HN 0.822 nan 8.190 nan 0.000 0.439 36 K N 1.483 121.858 120.400 -0.042 0.000 2.297 36 K HA 0.646 4.966 4.320 -0.000 0.000 0.286 36 K C 0.305 176.874 176.600 -0.052 0.000 1.053 36 K CA 0.317 56.570 56.287 -0.057 0.000 0.940 36 K CB 0.942 33.400 32.500 -0.071 0.000 1.019 36 K HN 1.254 nan 8.250 nan 0.000 0.475 37 S N 1.455 117.122 115.700 -0.055 0.000 2.548 37 S HA 0.453 4.922 4.470 -0.000 0.000 0.277 37 S C -0.212 174.349 174.600 -0.066 0.000 1.315 37 S CA -0.496 57.685 58.200 -0.032 0.000 1.050 37 S CB 0.475 63.661 63.200 -0.024 0.000 0.918 37 S HN 0.513 nan 8.310 nan 0.000 0.497 38 V N 5.005 124.889 119.914 -0.050 0.000 2.398 38 V HA 0.390 4.510 4.120 -0.000 0.000 0.286 38 V C 0.387 176.472 176.094 -0.015 0.000 1.026 38 V CA -0.629 61.561 62.300 -0.184 0.000 0.868 38 V CB 1.428 32.977 31.823 -0.455 0.000 0.982 38 V HN 0.935 nan 8.190 nan 0.000 0.443 39 S N 3.154 118.858 115.700 0.006 0.000 2.632 39 S HA 0.542 5.012 4.470 -0.000 0.000 0.271 39 S C -0.055 174.764 174.600 0.366 0.000 1.260 39 S CA -0.500 57.856 58.200 0.260 0.000 1.010 39 S CB 1.678 65.123 63.200 0.408 0.000 0.965 39 S HN 0.488 nan 8.310 nan 0.000 0.534 40 V N 1.852 121.999 119.914 0.387 0.000 2.567 40 V HA 0.606 4.726 4.120 -0.000 0.000 0.289 40 V C 0.513 176.813 176.094 0.342 0.000 1.049 40 V CA -0.287 62.221 62.300 0.346 0.000 0.969 40 V CB 1.468 33.412 31.823 0.202 0.000 0.995 40 V HN 0.892 nan 8.190 nan 0.000 0.471 41 T N 1.343 115.947 114.554 0.084 0.000 2.900 41 T HA 0.382 4.732 4.350 -0.000 0.000 0.303 41 T C 0.733 175.359 174.700 -0.124 0.000 1.142 41 T CA 0.241 62.179 62.100 -0.270 0.000 1.007 41 T CB 1.859 70.177 68.868 -0.917 0.000 1.156 41 T HN 0.920 nan 8.240 nan 0.000 0.490 42 T N 0.468 114.861 114.554 -0.270 0.000 3.081 42 T HA 0.183 4.533 4.350 -0.000 0.000 0.250 42 T C 0.862 175.495 174.700 -0.112 0.000 1.100 42 T CA -0.245 61.786 62.100 -0.114 0.000 1.038 42 T CB -0.261 68.536 68.868 -0.119 0.000 0.962 42 T HN 0.749 nan 8.240 nan 0.000 0.516 43 R N 1.381 121.756 120.500 -0.210 0.000 2.679 43 R HA 0.652 4.992 4.340 -0.000 0.000 0.269 43 R C 0.146 176.475 176.300 0.049 0.000 1.076 43 R CA -0.417 55.629 56.100 -0.089 0.000 1.160 43 R CB 0.215 30.452 30.300 -0.105 0.000 1.054 43 R HN 0.092 nan 8.270 nan 0.000 0.507 44 A N 1.886 124.706 122.820 -0.001 0.000 2.445 44 A HA 0.427 4.747 4.320 -0.000 0.000 0.242 44 A C 0.280 177.766 177.584 -0.163 0.000 1.075 44 A CA -0.050 51.942 52.037 -0.075 0.000 0.777 44 A CB -0.022 18.932 19.000 -0.077 0.000 1.013 44 A HN 0.973 nan 8.150 nan 0.000 0.493 45 A N 2.468 124.939 122.820 -0.581 0.000 2.477 45 A HA 0.462 4.782 4.320 -0.000 0.000 0.246 45 A C 0.751 178.181 177.584 -0.257 0.000 1.078 45 A CA 0.039 51.602 52.037 -0.789 0.000 0.770 45 A CB 0.041 18.329 19.000 -1.187 0.000 1.011 45 A HN 0.883 nan 8.150 nan 0.000 0.494 46 R N 0.764 121.214 120.500 -0.083 0.000 2.608 46 R HA 0.576 4.916 4.340 -0.000 0.000 0.255 46 R C 0.572 176.859 176.300 -0.022 0.000 1.086 46 R CA -0.172 55.915 56.100 -0.021 0.000 1.125 46 R CB 0.506 30.832 30.300 0.045 0.000 1.193 46 R HN 0.744 nan 8.270 nan 0.000 0.553 47 K N 0.574 120.967 120.400 -0.011 0.000 2.451 47 K HA 0.257 4.577 4.320 -0.000 0.000 0.280 47 K C 1.068 177.673 176.600 0.008 0.000 1.020 47 K CA 0.474 56.755 56.287 -0.010 0.000 1.008 47 K CB -0.671 31.825 32.500 -0.006 0.000 0.917 47 K HN 0.846 nan 8.250 nan 0.000 0.478 48 G N 0.859 109.663 108.800 0.007 0.000 2.241 48 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.244 48 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.244 48 G C 0.236 175.161 174.900 0.042 0.000 0.998 48 G CA 0.373 45.485 45.100 0.021 0.000 0.621 48 G HN 0.811 nan 8.290 nan 0.000 0.519 49 E N 0.927 121.162 120.200 0.059 0.000 2.366 49 E HA 0.515 4.865 4.350 -0.000 0.000 0.266 49 E C -0.088 176.586 176.600 0.124 0.000 1.051 49 E CA -0.029 56.451 56.400 0.134 0.000 0.884 49 E CB 0.668 30.515 29.700 0.244 0.000 1.006 49 E HN 0.135 nan 8.360 nan 0.000 0.417 50 K N 2.418 122.933 120.400 0.192 0.000 2.443 50 K HA 0.175 4.495 4.320 -0.000 0.000 0.252 50 K C -0.729 176.034 176.600 0.273 0.000 0.933 50 K CA -0.895 55.493 56.287 0.169 0.000 0.792 50 K CB 2.006 34.559 32.500 0.088 0.000 1.185 50 K HN 0.462 nan 8.250 nan 0.000 0.425 51 E N 0.420 120.810 120.200 0.317 0.000 2.608 51 E HA 0.014 4.364 4.350 -0.000 0.000 0.259 51 E C 0.973 177.645 176.600 0.121 0.000 0.951 51 E CA 1.967 58.558 56.400 0.318 0.000 0.945 51 E CB 0.008 29.885 29.700 0.295 0.000 0.916 51 E HN 0.788 nan 8.360 nan 0.000 0.477 52 G N 2.329 111.096 108.800 -0.055 0.000 2.234 52 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.260 52 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.260 52 G C 0.962 175.724 174.900 -0.229 0.000 0.987 52 G CA 1.169 46.163 45.100 -0.177 0.000 0.625 52 G HN 0.878 nan 8.290 nan 0.000 0.532 53 K N -0.412 119.893 120.400 -0.159 0.000 2.312 53 K HA 0.356 4.676 4.320 -0.000 0.000 0.206 53 K C 1.898 178.374 176.600 -0.208 0.000 1.121 53 K CA 1.410 57.614 56.287 -0.138 0.000 0.923 53 K CB -0.431 32.041 32.500 -0.046 0.000 1.162 53 K HN 0.245 nan 8.250 nan 0.000 0.478 54 D N -1.531 118.772 120.400 -0.161 0.000 2.197 54 D HA 0.142 4.782 4.640 -0.000 0.000 0.212 54 D C -0.265 175.618 176.300 -0.695 0.000 0.963 54 D CA 1.048 54.888 54.000 -0.267 0.000 0.864 54 D CB 0.393 41.224 40.800 0.052 0.000 1.009 54 D HN 0.400 nan 8.370 nan 0.000 0.479 55 Y N -1.615 118.403 120.300 -0.470 0.000 2.670 55 Y HA 0.266 4.816 4.550 -0.000 0.000 0.334 55 Y C -1.033 174.384 175.900 -0.806 0.000 1.185 55 Y CA -1.180 56.479 58.100 -0.735 0.000 1.053 55 Y CB 0.967 38.777 38.460 -1.083 0.000 1.298 55 Y HN -0.235 nan 8.280 nan 0.000 0.459 56 Y N 1.433 121.648 120.300 -0.141 0.000 2.404 56 Y HA 0.367 4.917 4.550 -0.000 0.000 0.344 56 Y C -0.855 174.969 175.900 -0.127 0.000 0.995 56 Y CA -0.739 57.315 58.100 -0.077 0.000 1.201 56 Y CB -0.081 38.379 38.460 -0.000 0.000 1.151 56 Y HN 0.248 nan 8.280 nan 0.000 0.517 57 F N 3.811 123.905 119.950 0.239 0.000 2.404 57 F HA 0.523 5.050 4.527 -0.000 0.000 0.358 57 F C 0.332 176.207 175.800 0.124 0.000 1.120 57 F CA -0.820 57.264 58.000 0.140 0.000 1.144 57 F CB 0.667 39.723 39.000 0.094 0.000 1.133 57 F HN 0.275 nan 8.300 nan 0.000 0.495 58 V N -0.505 119.569 119.914 0.267 0.000 3.167 58 V HA 0.744 4.864 4.120 -0.000 0.000 0.310 58 V C -0.960 175.233 176.094 0.165 0.000 1.207 58 V CA -1.105 61.312 62.300 0.195 0.000 1.059 58 V CB 1.976 33.904 31.823 0.175 0.000 1.079 58 V HN 0.544 nan 8.190 nan 0.000 0.446 59 D N 0.115 120.594 120.400 0.132 0.000 2.478 59 D HA 0.348 4.988 4.640 -0.000 0.000 0.263 59 D C 1.023 177.410 176.300 0.146 0.000 1.153 59 D CA -0.558 53.507 54.000 0.108 0.000 1.038 59 D CB 1.141 41.986 40.800 0.074 0.000 1.120 59 D HN 0.688 nan 8.370 nan 0.000 0.564 60 R N -0.528 120.049 120.500 0.128 0.000 2.081 60 R HA -0.201 4.138 4.340 -0.000 0.000 0.235 60 R C 1.747 178.151 176.300 0.173 0.000 1.131 60 R CA 1.662 57.873 56.100 0.186 0.000 0.960 60 R CB -0.183 30.213 30.300 0.159 0.000 0.856 60 R HN 0.582 nan 8.270 nan 0.000 0.436 61 E N 0.766 121.032 120.200 0.110 0.000 2.038 61 E HA -0.257 4.093 4.350 -0.000 0.000 0.195 61 E C 1.750 178.388 176.600 0.062 0.000 1.000 61 E CA 2.041 58.485 56.400 0.073 0.000 0.803 61 E CB -0.190 29.539 29.700 0.049 0.000 0.750 61 E HN 0.360 nan 8.360 nan 0.000 0.448 62 E N -0.694 119.550 120.200 0.073 0.000 2.106 62 E HA -0.138 4.211 4.350 -0.000 0.000 0.192 62 E C 1.797 178.415 176.600 0.029 0.000 0.984 62 E CA 1.116 57.541 56.400 0.041 0.000 0.806 62 E CB -0.629 29.101 29.700 0.049 0.000 0.750 62 E HN 0.393 nan 8.360 nan 0.000 0.458 63 F N 0.642 120.563 119.950 -0.047 0.000 2.069 63 F HA -0.158 4.369 4.527 -0.000 0.000 0.298 63 F C 1.858 177.535 175.800 -0.205 0.000 1.113 63 F CA 1.657 59.594 58.000 -0.104 0.000 1.214 63 F CB -0.269 38.690 39.000 -0.068 0.000 0.978 63 F HN 0.040 nan 8.300 nan 0.000 0.474 64 L N -0.203 121.063 121.223 0.072 0.000 2.083 64 L HA -0.228 4.112 4.340 -0.000 0.000 0.209 64 L C 2.682 179.472 176.870 -0.133 0.000 1.083 64 L CA 1.535 56.325 54.840 -0.084 0.000 0.752 64 L CB -0.759 41.275 42.059 -0.042 0.000 0.899 64 L HN 0.133 nan 8.230 nan 0.000 0.433 65 R N 0.639 121.084 120.500 -0.092 0.000 2.081 65 R HA -0.164 4.176 4.340 -0.000 0.000 0.235 65 R C 2.350 178.560 176.300 -0.150 0.000 1.131 65 R CA 1.355 57.396 56.100 -0.098 0.000 0.960 65 R CB -0.183 30.080 30.300 -0.063 0.000 0.856 65 R HN 0.313 nan 8.270 nan 0.000 0.436 66 L N -0.148 120.950 121.223 -0.210 0.000 2.017 66 L HA -0.263 4.077 4.340 -0.000 0.000 0.208 66 L C 2.756 179.449 176.870 -0.294 0.000 1.073 66 L CA 1.258 55.942 54.840 -0.260 0.000 0.745 66 L CB -0.462 41.394 42.059 -0.339 0.000 0.894 66 L HN 0.374 nan 8.230 nan 0.000 0.432 67 C N -0.395 118.669 119.300 -0.394 0.000 2.413 67 C HA -0.192 4.268 4.460 -0.000 0.000 0.276 67 C C 3.300 178.161 174.990 -0.216 0.000 1.248 67 C CA 1.314 60.116 59.018 -0.360 0.000 1.742 67 C CB -1.046 26.394 27.740 -0.500 0.000 2.017 67 C HN 0.720 nan 8.230 nan 0.000 0.481 68 S N 1.347 116.941 115.700 -0.177 0.000 2.423 68 S HA -0.108 4.362 4.470 -0.000 0.000 0.231 68 S C 1.195 175.739 174.600 -0.094 0.000 1.014 68 S CA 1.618 59.750 58.200 -0.114 0.000 0.965 68 S CB -0.525 62.621 63.200 -0.090 0.000 0.785 68 S HN 0.618 nan 8.310 nan 0.000 0.495 69 N N 1.153 119.790 118.700 -0.106 0.000 2.322 69 N HA 0.292 5.032 4.740 -0.000 0.000 0.194 69 N C 1.132 176.593 175.510 -0.083 0.000 1.126 69 N CA 0.672 53.670 53.050 -0.085 0.000 0.845 69 N CB 0.396 38.831 38.487 -0.086 0.000 0.976 69 N HN 0.654 nan 8.380 nan 0.000 0.475 70 G N 0.535 109.279 108.800 -0.092 0.000 2.157 70 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.248 70 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.248 70 G C 0.716 175.566 174.900 -0.083 0.000 0.979 70 G CA 0.214 45.268 45.100 -0.076 0.000 0.650 70 G HN 0.445 nan 8.290 nan 0.000 0.529 71 E N -0.569 119.562 120.200 -0.114 0.000 2.478 71 E HA 0.189 4.538 4.350 -0.000 0.000 0.194 71 E C 0.609 177.136 176.600 -0.121 0.000 1.045 71 E CA 0.209 56.540 56.400 -0.115 0.000 0.868 71 E CB 0.356 29.971 29.700 -0.140 0.000 0.885 71 E HN 0.473 nan 8.360 nan 0.000 0.505 72 I N 1.208 121.693 120.570 -0.141 0.000 2.406 72 I HA 0.165 4.335 4.170 -0.000 0.000 0.290 72 I C 0.789 176.884 176.117 -0.038 0.000 0.999 72 I CA -0.175 61.053 61.300 -0.119 0.000 1.124 72 I CB 1.600 39.441 38.000 -0.266 0.000 1.289 72 I HN 0.004 nan 8.210 nan 0.000 0.441 73 I N 3.391 123.977 120.570 0.026 0.000 3.228 73 I HA 0.129 4.298 4.170 -0.000 0.000 0.279 73 I C 0.649 176.760 176.117 -0.010 0.000 1.221 73 I CA 0.775 62.088 61.300 0.021 0.000 1.458 73 I CB 0.447 38.486 38.000 0.065 0.000 1.105 73 I HN 0.573 nan 8.210 nan 0.000 0.445 74 E N 0.983 121.230 120.200 0.078 0.000 2.366 74 E HA 0.263 4.613 4.350 -0.000 0.000 0.278 74 E C -1.654 175.100 176.600 0.257 0.000 0.923 74 E CA -0.482 55.955 56.400 0.061 0.000 0.761 74 E CB 1.548 31.239 29.700 -0.014 0.000 1.231 74 E HN 0.341 nan 8.360 nan 0.000 0.443 75 H N 0.132 119.262 119.070 0.100 0.000 3.037 75 H HA 0.875 5.430 4.556 -0.000 0.000 0.355 75 H C -1.843 173.586 175.328 0.168 0.000 1.263 75 H CA -0.511 55.675 56.048 0.231 0.000 1.129 75 H CB 1.347 31.316 29.762 0.345 0.000 1.861 75 H HN 0.567 nan 8.280 nan 0.000 0.546 76 A N 1.199 124.141 122.820 0.204 0.000 2.609 76 A HA 0.436 4.756 4.320 -0.000 0.000 0.291 76 A C -1.146 176.584 177.584 0.244 0.000 1.096 76 A CA -0.773 51.305 52.037 0.068 0.000 0.684 76 A CB 2.121 21.056 19.000 -0.109 0.000 1.282 76 A HN 0.777 nan 8.150 nan 0.000 0.412 77 E N 0.618 120.880 120.200 0.104 0.000 2.146 77 E HA 0.555 4.905 4.350 -0.000 0.000 0.282 77 E C -1.509 175.037 176.600 -0.089 0.000 0.989 77 E CA -0.357 56.023 56.400 -0.033 0.000 0.799 77 E CB 1.086 30.671 29.700 -0.191 0.000 1.088 77 E HN 0.399 nan 8.360 nan 0.000 0.397 78 V N 6.083 125.998 119.914 0.001 0.000 2.409 78 V HA 0.232 4.352 4.120 -0.000 0.000 0.290 78 V C -0.561 175.587 176.094 0.090 0.000 1.017 78 V CA -0.761 61.486 62.300 -0.088 0.000 0.841 78 V CB 0.534 32.265 31.823 -0.153 0.000 1.003 78 V HN 0.845 nan 8.190 nan 0.000 0.426 79 F N 3.812 123.777 119.950 0.025 0.000 2.907 79 F HA -0.172 4.355 4.527 -0.000 0.000 0.244 79 F C 1.597 177.395 175.800 -0.003 0.000 1.007 79 F CA 1.351 59.365 58.000 0.023 0.000 0.872 79 F CB -1.417 37.607 39.000 0.039 0.000 0.767 79 F HN 1.018 nan 8.300 nan 0.000 0.837 80 G N -0.510 108.300 108.800 0.016 0.000 2.176 80 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.253 80 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.253 80 G C -0.058 174.745 174.900 -0.160 0.000 0.979 80 G CA 0.211 45.270 45.100 -0.067 0.000 0.641 80 G HN 0.697 nan 8.290 nan 0.000 0.530 81 N N -1.114 117.502 118.700 -0.141 0.000 2.321 81 N HA 0.706 5.446 4.740 -0.000 0.000 0.290 81 N C -0.883 174.405 175.510 -0.370 0.000 1.212 81 N CA -0.821 52.053 53.050 -0.293 0.000 0.767 81 N CB 1.115 39.462 38.487 -0.234 0.000 1.494 81 N HN -0.013 nan 8.380 nan 0.000 0.479 82 F N 1.375 121.043 119.950 -0.469 0.000 2.399 82 F HA 0.410 4.937 4.527 -0.000 0.000 0.342 82 F C -0.432 174.925 175.800 -0.738 0.000 1.106 82 F CA 0.080 57.665 58.000 -0.692 0.000 1.196 82 F CB 0.358 38.436 39.000 -1.536 0.000 1.163 82 F HN 0.313 nan 8.300 nan 0.000 0.547 83 Y N 0.125 120.444 120.300 0.032 0.000 2.504 83 Y HA 0.684 5.234 4.550 -0.000 0.000 0.344 83 Y C 0.210 176.430 175.900 0.533 0.000 1.023 83 Y CA -1.561 56.697 58.100 0.262 0.000 1.020 83 Y CB 2.292 40.850 38.460 0.163 0.000 1.282 83 Y HN 0.684 nan 8.280 nan 0.000 0.454 84 G N 0.518 109.753 108.800 0.724 0.000 2.718 84 G HA2 0.545 4.505 3.960 -0.000 0.000 0.295 84 G HA3 0.545 4.505 3.960 -0.000 0.000 0.295 84 G C -2.174 172.922 174.900 0.327 0.000 1.421 84 G CA -0.815 44.592 45.100 0.511 0.000 0.902 84 G HN 0.421 nan 8.290 nan 0.000 0.501 85 V N 2.329 122.409 119.914 0.278 0.000 2.383 85 V HA 0.349 4.469 4.120 -0.000 0.000 0.275 85 V C -1.976 174.213 176.094 0.158 0.000 1.036 85 V CA -1.484 60.960 62.300 0.240 0.000 0.889 85 V CB 1.635 33.660 31.823 0.336 0.000 0.985 85 V HN 0.521 nan 8.190 nan 0.000 0.459 86 P HA 0.192 nan 4.420 nan 0.000 0.271 86 P C 0.607 177.943 177.300 0.060 0.000 1.216 86 P CA -0.127 63.004 63.100 0.052 0.000 0.771 86 P CB 0.686 32.416 31.700 0.050 0.000 0.864 87 R N 3.419 123.933 120.500 0.023 0.000 2.115 87 R HA -0.066 4.274 4.340 -0.000 0.000 0.230 87 R C 0.782 177.097 176.300 0.025 0.000 1.111 87 R CA 1.026 57.146 56.100 0.033 0.000 0.976 87 R CB -0.595 29.707 30.300 0.003 0.000 0.870 87 R HN 0.381 nan 8.270 nan 0.000 0.445 88 K N 1.785 122.188 120.400 0.004 0.000 2.405 88 K HA -0.118 4.202 4.320 -0.000 0.000 0.273 88 K C 0.005 176.610 176.600 0.009 0.000 1.116 88 K CA 1.150 57.434 56.287 -0.003 0.000 1.155 88 K CB -1.426 31.061 32.500 -0.022 0.000 0.858 88 K HN 0.781 nan 8.250 nan 0.000 0.477 89 N N -0.691 118.012 118.700 0.004 0.000 2.965 89 N HA -0.244 4.495 4.740 -0.000 0.000 0.232 89 N C 1.052 176.563 175.510 0.002 0.000 0.913 89 N CA 0.763 53.814 53.050 0.002 0.000 0.981 89 N CB -1.157 37.331 38.487 0.002 0.000 1.077 89 N HN 0.553 nan 8.380 nan 0.000 0.589 90 L N 1.452 122.684 121.223 0.015 0.000 1.961 90 L HA -0.071 4.269 4.340 -0.000 0.000 0.210 90 L C 2.696 179.564 176.870 -0.003 0.000 1.072 90 L CA 2.929 57.780 54.840 0.018 0.000 0.749 90 L CB -1.122 40.974 42.059 0.062 0.000 0.889 90 L HN 0.359 nan 8.230 nan 0.000 0.432 91 E N -0.169 120.034 120.200 0.005 0.000 2.106 91 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 91 E C 1.908 178.483 176.600 -0.042 0.000 0.984 91 E CA 1.990 58.376 56.400 -0.023 0.000 0.806 91 E CB -2.050 27.652 29.700 0.004 0.000 0.750 91 E HN 0.734 nan 8.360 nan 0.000 0.458 92 D N 1.458 121.845 120.400 -0.022 0.000 2.160 92 D HA -0.327 4.313 4.640 -0.000 0.000 0.189 92 D C 2.070 178.350 176.300 -0.034 0.000 1.003 92 D CA 1.713 55.699 54.000 -0.023 0.000 0.846 92 D CB -0.914 39.877 40.800 -0.014 0.000 0.949 92 D HN 0.417 nan 8.370 nan 0.000 0.446 93 N N -0.067 118.613 118.700 -0.034 0.000 2.166 93 N HA -0.085 4.655 4.740 -0.000 0.000 0.186 93 N C 2.223 177.698 175.510 -0.057 0.000 1.019 93 N CA 1.360 54.388 53.050 -0.037 0.000 0.856 93 N CB -0.416 38.053 38.487 -0.029 0.000 0.993 93 N HN 0.415 nan 8.380 nan 0.000 0.426 94 V N 2.122 121.981 119.914 -0.091 0.000 2.287 94 V HA -0.230 3.890 4.120 -0.000 0.000 0.248 94 V C 1.594 177.608 176.094 -0.133 0.000 1.053 94 V CA 1.755 63.961 62.300 -0.157 0.000 1.027 94 V CB -0.502 31.131 31.823 -0.316 0.000 0.646 94 V HN 0.276 nan 8.190 nan 0.000 0.447 95 D N -0.055 120.282 120.400 -0.104 0.000 2.218 95 D HA -0.155 4.485 4.640 -0.000 0.000 0.204 95 D C 2.029 178.309 176.300 -0.033 0.000 0.976 95 D CA 1.093 55.058 54.000 -0.059 0.000 0.853 95 D CB -0.186 40.592 40.800 -0.037 0.000 0.939 95 D HN 0.465 nan 8.370 nan 0.000 0.481 96 K N -0.362 120.018 120.400 -0.033 0.000 2.426 96 K HA 0.146 4.466 4.320 -0.000 0.000 0.193 96 K C 1.102 177.692 176.600 -0.016 0.000 1.028 96 K CA 0.453 56.728 56.287 -0.020 0.000 1.047 96 K CB 0.675 33.164 32.500 -0.018 0.000 0.821 96 K HN 0.136 nan 8.250 nan 0.000 0.513 97 G N 1.229 110.016 108.800 -0.022 0.000 2.141 97 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.242 97 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.242 97 G C -0.024 174.866 174.900 -0.016 0.000 0.982 97 G CA -0.106 44.986 45.100 -0.014 0.000 0.662 97 G HN 0.113 nan 8.290 nan 0.000 0.527 98 V N 1.390 121.289 119.914 -0.024 0.000 2.407 98 V HA 0.618 4.738 4.120 -0.000 0.000 0.278 98 V C 0.830 176.907 176.094 -0.029 0.000 1.037 98 V CA -0.166 62.121 62.300 -0.022 0.000 0.900 98 V CB 1.649 33.459 31.823 -0.021 0.000 0.983 98 V HN 0.350 nan 8.190 nan 0.000 0.459 99 S N 3.051 118.737 115.700 -0.025 0.000 2.601 99 S HA 0.548 5.017 4.470 -0.000 0.000 0.271 99 S C 0.128 174.707 174.600 -0.035 0.000 1.305 99 S CA -0.416 57.767 58.200 -0.028 0.000 1.022 99 S CB 1.213 64.401 63.200 -0.021 0.000 0.940 99 S HN 0.826 nan 8.310 nan 0.000 0.525 100 T N 2.476 117.003 114.554 -0.045 0.000 2.848 100 T HA 0.415 4.765 4.350 -0.000 0.000 0.285 100 T C -0.967 173.690 174.700 -0.072 0.000 0.995 100 T CA -0.507 61.559 62.100 -0.056 0.000 0.970 100 T CB 1.152 69.983 68.868 -0.061 0.000 0.976 100 T HN 0.350 nan 8.240 nan 0.000 0.441 101 L N 4.692 125.874 121.223 -0.069 0.000 2.265 101 L HA 0.570 4.910 4.340 -0.000 0.000 0.288 101 L C -1.229 175.585 176.870 -0.093 0.000 1.058 101 L CA -0.266 54.529 54.840 -0.075 0.000 0.809 101 L CB 0.083 42.104 42.059 -0.063 0.000 1.179 101 L HN 0.569 nan 8.230 nan 0.000 0.429 102 L N 6.368 127.521 121.223 -0.116 0.000 2.325 102 L HA 0.511 4.851 4.340 -0.000 0.000 0.281 102 L C -0.845 175.982 176.870 -0.071 0.000 1.004 102 L CA -0.884 53.881 54.840 -0.125 0.000 0.823 102 L CB 1.869 43.772 42.059 -0.261 0.000 1.236 102 L HN 0.285 nan 8.230 nan 0.000 0.415 103 V N 5.581 125.468 119.914 -0.045 0.000 2.293 103 V HA 0.470 4.590 4.120 -0.000 0.000 0.275 103 V C 0.100 176.199 176.094 0.010 0.000 1.021 103 V CA -0.313 61.972 62.300 -0.025 0.000 0.815 103 V CB 0.978 32.774 31.823 -0.045 0.000 1.025 103 V HN 0.605 nan 8.190 nan 0.000 0.448 104 I N 0.833 121.422 120.570 0.031 0.000 3.074 104 I HA 0.750 4.920 4.170 -0.000 0.000 0.310 104 I C -0.523 175.627 176.117 0.055 0.000 1.153 104 I CA -0.960 60.370 61.300 0.051 0.000 0.993 104 I CB 2.378 40.437 38.000 0.098 0.000 1.237 104 I HN 0.497 nan 8.210 nan 0.000 0.443 105 D N 2.877 123.277 120.400 -0.000 0.000 2.447 105 D HA -0.001 4.638 4.640 -0.000 0.000 0.265 105 D C 1.087 177.414 176.300 0.045 0.000 1.250 105 D CA -0.423 53.579 54.000 0.003 0.000 1.046 105 D CB 0.578 41.302 40.800 -0.126 0.000 1.095 105 D HN 0.934 nan 8.370 nan 0.000 0.555 106 W N 0.075 121.401 121.300 0.043 0.000 2.374 106 W HA -0.148 4.512 4.660 -0.000 0.000 0.288 106 W C 1.485 177.854 176.519 -0.250 0.000 1.218 106 W CA 0.605 57.941 57.345 -0.015 0.000 1.245 106 W CB -0.958 28.333 29.460 -0.282 0.000 1.126 106 W HN 0.374 nan 8.180 nan 0.000 0.545 107 Q N 0.922 119.872 119.800 -1.416 0.000 2.096 107 Q HA -0.095 4.245 4.340 -0.000 0.000 0.204 107 Q C 2.778 178.556 176.000 -0.370 0.000 0.982 107 Q CA 2.147 57.242 55.803 -1.180 0.000 0.850 107 Q CB -0.819 27.236 28.738 -1.138 0.000 0.901 107 Q HN 0.458 nan 8.270 nan 0.000 0.422 108 G N 0.693 109.381 108.800 -0.186 0.000 2.402 108 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.216 108 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.216 108 G C 1.521 176.586 174.900 0.276 0.000 1.162 108 G CA 0.779 45.931 45.100 0.087 0.000 0.777 108 G HN 0.413 nan 8.290 nan 0.000 0.539 109 A N 0.476 123.444 122.820 0.246 0.000 1.902 109 A HA 0.095 4.415 4.320 -0.000 0.000 0.217 109 A C 2.157 179.923 177.584 0.304 0.000 1.181 109 A CA 1.386 53.584 52.037 0.269 0.000 0.623 109 A CB -0.546 18.564 19.000 0.182 0.000 0.818 109 A HN 0.245 nan 8.150 nan 0.000 0.443 110 F N 0.257 120.224 119.950 0.029 0.000 2.134 110 F HA -0.115 4.412 4.527 -0.000 0.000 0.299 110 F C 2.239 178.040 175.800 0.001 0.000 1.097 110 F CA 1.726 59.746 58.000 0.034 0.000 1.264 110 F CB -0.616 38.459 39.000 0.125 0.000 1.001 110 F HN 0.218 nan 8.300 nan 0.000 0.479 111 K N 0.122 120.613 120.400 0.152 0.000 2.026 111 K HA -0.179 4.141 4.320 -0.000 0.000 0.208 111 K C 1.989 178.514 176.600 -0.125 0.000 1.048 111 K CA 1.656 57.918 56.287 -0.042 0.000 0.929 111 K CB -0.973 31.432 32.500 -0.158 0.000 0.713 111 K HN 0.118 nan 8.250 nan 0.000 0.439 112 F N 0.539 120.513 119.950 0.040 0.000 2.134 112 F HA -0.116 4.411 4.527 -0.000 0.000 0.299 112 F C 2.289 178.095 175.800 0.011 0.000 1.097 112 F CA 1.596 59.616 58.000 0.032 0.000 1.264 112 F CB -0.358 38.666 39.000 0.041 0.000 1.001 112 F HN -0.001 nan 8.300 nan 0.000 0.479 113 M N -0.575 119.115 119.600 0.150 0.000 2.159 113 M HA -0.217 4.263 4.480 -0.000 0.000 0.263 113 M C 1.969 178.262 176.300 -0.011 0.000 1.063 113 M CA 1.681 57.000 55.300 0.032 0.000 1.110 113 M CB -0.452 32.101 32.600 -0.079 0.000 1.374 113 M HN 0.162 nan 8.290 nan 0.000 0.411 114 E N 0.489 120.677 120.200 -0.020 0.000 2.046 114 E HA -0.174 4.176 4.350 -0.000 0.000 0.190 114 E C 1.974 178.559 176.600 -0.027 0.000 0.982 114 E CA 1.611 57.992 56.400 -0.032 0.000 0.800 114 E CB -0.136 29.549 29.700 -0.024 0.000 0.756 114 E HN 0.620 nan 8.360 nan 0.000 0.449 115 M N -1.650 117.929 119.600 -0.036 0.000 2.501 115 M HA 0.201 4.681 4.480 -0.000 0.000 0.261 115 M C 1.158 177.465 176.300 0.012 0.000 1.129 115 M CA 1.248 56.526 55.300 -0.037 0.000 1.126 115 M CB 0.538 33.080 32.600 -0.097 0.000 1.359 115 M HN -0.109 nan 8.290 nan 0.000 0.471 116 M N 0.263 119.899 119.600 0.060 0.000 3.637 116 M HA 0.291 4.771 4.480 -0.000 0.000 0.452 116 M C 0.700 177.048 176.300 0.079 0.000 1.718 116 M CA -0.269 55.101 55.300 0.116 0.000 0.690 116 M CB 0.902 33.653 32.600 0.251 0.000 1.448 116 M HN 0.100 nan 8.290 nan 0.000 0.524 117 R N 1.843 122.352 120.500 0.015 0.000 2.119 117 R HA -0.191 4.149 4.340 -0.000 0.000 0.246 117 R C 1.980 178.256 176.300 -0.040 0.000 1.146 117 R CA 2.937 59.031 56.100 -0.009 0.000 0.962 117 R CB -0.450 29.829 30.300 -0.035 0.000 0.863 117 R HN 0.566 nan 8.270 nan 0.000 0.442 118 E N -0.537 119.583 120.200 -0.134 0.000 2.268 118 E HA -0.140 4.210 4.350 -0.000 0.000 0.195 118 E C 1.457 177.911 176.600 -0.243 0.000 0.995 118 E CA 1.647 57.910 56.400 -0.229 0.000 0.836 118 E CB -0.587 28.891 29.700 -0.370 0.000 0.763 118 E HN 0.635 nan 8.360 nan 0.000 0.491 119 H N -1.610 117.489 119.070 0.048 0.000 2.705 119 H HA 0.331 4.887 4.556 -0.000 0.000 0.269 119 H C 0.010 175.368 175.328 0.049 0.000 0.998 119 H CA 0.037 56.114 56.048 0.048 0.000 1.193 119 H CB 0.652 30.446 29.762 0.054 0.000 1.485 119 H HN 0.238 nan 8.280 nan 0.000 0.521 120 V N 1.983 121.986 119.914 0.148 0.000 2.481 120 V HA 0.253 4.373 4.120 -0.000 0.000 0.286 120 V C 0.146 176.299 176.094 0.099 0.000 1.042 120 V CA -0.618 61.751 62.300 0.114 0.000 0.928 120 V CB 2.431 34.332 31.823 0.131 0.000 0.986 120 V HN -0.127 nan 8.190 nan 0.000 0.462 121 V N 4.107 124.081 119.914 0.100 0.000 2.483 121 V HA 0.538 4.658 4.120 -0.000 0.000 0.297 121 V C -0.072 176.119 176.094 0.161 0.000 1.027 121 V CA -0.406 61.985 62.300 0.151 0.000 0.855 121 V CB 2.190 34.104 31.823 0.152 0.000 0.995 121 V HN 0.993 nan 8.190 nan 0.000 0.424 122 S N 5.901 121.734 115.700 0.221 0.000 2.472 122 S HA 0.867 5.336 4.470 -0.000 0.000 0.303 122 S C -0.887 173.993 174.600 0.468 0.000 1.099 122 S CA -0.670 57.694 58.200 0.273 0.000 1.077 122 S CB 1.635 64.897 63.200 0.103 0.000 1.031 122 S HN 0.504 nan 8.310 nan 0.000 0.487 123 I N 2.773 123.628 120.570 0.475 0.000 2.499 123 I HA 0.411 4.581 4.170 -0.000 0.000 0.288 123 I C -1.305 174.980 176.117 0.280 0.000 1.048 123 I CA -0.631 60.902 61.300 0.388 0.000 1.062 123 I CB 1.821 39.926 38.000 0.175 0.000 1.238 123 I HN 0.697 nan 8.210 nan 0.000 0.426 124 F N 7.157 127.110 119.950 0.006 0.000 2.415 124 F HA 0.520 5.047 4.527 -0.000 0.000 0.348 124 F C -0.297 175.436 175.800 -0.111 0.000 1.119 124 F CA -0.678 57.136 58.000 -0.310 0.000 1.069 124 F CB 0.879 39.490 39.000 -0.648 0.000 1.124 124 F HN 0.177 nan 8.300 nan 0.000 0.472 125 I N 7.503 127.829 120.570 -0.406 0.000 2.291 125 I HA 0.191 4.361 4.170 -0.000 0.000 0.290 125 I C -0.113 175.948 176.117 -0.094 0.000 1.050 125 I CA -0.552 60.649 61.300 -0.166 0.000 1.245 125 I CB 0.620 38.513 38.000 -0.179 0.000 1.405 125 I HN 0.603 nan 8.210 nan 0.000 0.478 126 M N 10.586 130.270 119.600 0.141 0.000 2.188 126 M HA 0.500 4.980 4.480 -0.000 0.000 0.357 126 M C -2.383 173.975 176.300 0.096 0.000 1.204 126 M CA -1.937 53.491 55.300 0.214 0.000 1.095 126 M CB 0.982 33.695 32.600 0.189 0.000 1.604 126 M HN 0.169 nan 8.290 nan 0.000 0.464 127 P HA 0.261 nan 4.420 nan 0.000 0.274 127 P C -2.480 174.847 177.300 0.044 0.000 1.237 127 P CA -1.157 61.973 63.100 0.050 0.000 0.793 127 P CB -0.225 31.504 31.700 0.048 0.000 0.977 128 P HA -0.034 nan 4.420 nan 0.000 0.225 128 P C 0.123 177.436 177.300 0.021 0.000 1.156 128 P CA 1.130 64.244 63.100 0.024 0.000 0.787 128 P CB 0.158 31.868 31.700 0.017 0.000 0.802 129 S N -3.729 111.984 115.700 0.022 0.000 2.611 129 S HA 0.375 4.845 4.470 -0.000 0.000 0.268 129 S C 0.521 175.134 174.600 0.022 0.000 1.156 129 S CA -0.705 57.507 58.200 0.019 0.000 0.817 129 S CB 0.502 63.710 63.200 0.013 0.000 1.122 129 S HN -0.183 nan 8.310 nan 0.000 0.466 130 M N 1.265 120.877 119.600 0.020 0.000 2.132 130 M HA 0.080 4.560 4.480 -0.000 0.000 0.263 130 M C 1.935 178.245 176.300 0.018 0.000 1.065 130 M CA 2.027 57.340 55.300 0.022 0.000 1.122 130 M CB -0.674 31.938 32.600 0.020 0.000 1.365 130 M HN 0.855 nan 8.290 nan 0.000 0.411 131 E N 0.351 120.559 120.200 0.013 0.000 2.077 131 E HA -0.230 4.119 4.350 -0.000 0.000 0.193 131 E C 1.794 178.399 176.600 0.010 0.000 0.989 131 E CA 1.639 58.045 56.400 0.010 0.000 0.800 131 E CB -0.201 29.503 29.700 0.008 0.000 0.746 131 E HN 0.690 nan 8.360 nan 0.000 0.452 132 E N 0.192 120.399 120.200 0.011 0.000 2.106 132 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 132 E C 2.217 178.824 176.600 0.010 0.000 0.984 132 E CA 0.710 57.116 56.400 0.010 0.000 0.806 132 E CB -0.138 29.568 29.700 0.010 0.000 0.750 132 E HN 0.129 nan 8.360 nan 0.000 0.458 133 L N 1.534 122.767 121.223 0.016 0.000 2.012 133 L HA -0.203 4.136 4.340 -0.000 0.000 0.210 133 L C 2.401 179.277 176.870 0.010 0.000 1.073 133 L CA 1.806 56.657 54.840 0.018 0.000 0.748 133 L CB -0.362 41.716 42.059 0.031 0.000 0.891 133 L HN -0.076 nan 8.230 nan 0.000 0.431 134 R N -0.717 119.789 120.500 0.010 0.000 2.091 134 R HA -0.176 4.164 4.340 -0.000 0.000 0.238 134 R C 2.506 178.806 176.300 -0.000 0.000 1.136 134 R CA 1.439 57.542 56.100 0.005 0.000 0.959 134 R CB -0.366 29.938 30.300 0.007 0.000 0.856 134 R HN 0.298 nan 8.270 nan 0.000 0.437 135 R N 0.438 120.939 120.500 0.001 0.000 2.285 135 R HA -0.018 4.322 4.340 -0.000 0.000 0.213 135 R C 0.095 176.393 176.300 -0.003 0.000 1.068 135 R CA 0.675 56.774 56.100 -0.001 0.000 1.004 135 R CB 0.179 30.480 30.300 0.001 0.000 0.873 135 R HN 0.205 nan 8.270 nan 0.000 0.467 152 L N 1.348 122.590 121.223 0.033 0.000 2.341 152 L HA 0.532 4.872 4.340 -0.000 0.000 0.214 152 L C 2.760 179.688 176.870 0.097 0.000 1.115 152 L CA 2.623 57.495 54.840 0.053 0.000 0.820 152 L CB -1.687 40.393 42.059 0.036 0.000 0.944 152 L HN 0.933 nan 8.230 nan 0.000 0.452 153 K N 0.253 120.715 120.400 0.103 0.000 2.097 153 K HA 0.054 4.374 4.320 -0.000 0.000 0.206 153 K C 2.561 179.286 176.600 0.209 0.000 1.049 153 K CA 1.692 58.053 56.287 0.124 0.000 0.933 153 K CB -1.707 30.846 32.500 0.087 0.000 0.717 153 K HN 0.782 nan 8.250 nan 0.000 0.442 154 G N 0.451 109.419 108.800 0.281 0.000 2.418 154 G HA2 0.045 4.005 3.960 -0.000 0.000 0.217 154 G HA3 0.045 4.005 3.960 -0.000 0.000 0.217 154 G C 2.005 177.193 174.900 0.480 0.000 1.158 154 G CA 1.435 46.828 45.100 0.487 0.000 0.771 154 G HN 0.772 nan 8.290 nan 0.000 0.545 155 A N 1.215 124.224 122.820 0.314 0.000 1.898 155 A HA 0.310 4.630 4.320 -0.000 0.000 0.216 155 A C 2.824 180.541 177.584 0.222 0.000 1.181 155 A CA 2.155 54.343 52.037 0.252 0.000 0.620 155 A CB -0.819 18.265 19.000 0.141 0.000 0.819 155 A HN 0.767 nan 8.150 nan 0.000 0.442 156 A N -1.171 121.758 122.820 0.181 0.000 1.908 156 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 156 A C 2.043 179.707 177.584 0.133 0.000 1.181 156 A CA 1.715 53.829 52.037 0.128 0.000 0.627 156 A CB -0.715 18.346 19.000 0.102 0.000 0.818 156 A HN 0.680 nan 8.150 nan 0.000 0.445 157 F N 0.917 120.899 119.950 0.053 0.000 2.146 157 F HA -0.108 4.419 4.527 -0.000 0.000 0.298 157 F C 2.149 177.965 175.800 0.027 0.000 1.096 157 F CA 1.991 59.994 58.000 0.006 0.000 1.275 157 F CB -0.395 38.638 39.000 0.055 0.000 1.008 157 F HN 0.375 nan 8.300 nan 0.000 0.480 158 E N 0.482 120.745 120.200 0.105 0.000 2.058 158 E HA -0.251 4.098 4.350 -0.000 0.000 0.194 158 E C 2.325 178.972 176.600 0.079 0.000 0.997 158 E CA 1.976 58.454 56.400 0.130 0.000 0.801 158 E CB -0.409 29.539 29.700 0.412 0.000 0.746 158 E HN 0.468 nan 8.360 nan 0.000 0.450 159 I N 1.448 122.057 120.570 0.065 0.000 2.335 159 I HA -0.277 3.893 4.170 -0.000 0.000 0.251 159 I C 2.521 178.398 176.117 -0.401 0.000 1.129 159 I CA 1.260 62.450 61.300 -0.182 0.000 1.402 159 I CB -0.365 37.621 38.000 -0.023 0.000 1.069 159 I HN 0.119 nan 8.210 nan 0.000 0.424 160 S N -0.428 115.046 115.700 -0.376 0.000 2.500 160 S HA -0.200 4.270 4.470 -0.000 0.000 0.239 160 S C 1.446 175.665 174.600 -0.634 0.000 0.989 160 S CA 0.985 58.892 58.200 -0.487 0.000 0.951 160 S CB -0.746 62.145 63.200 -0.516 0.000 0.759 160 S HN 0.558 nan 8.310 nan 0.000 0.523 161 H N 0.302 119.072 119.070 -0.501 0.000 2.539 161 H HA 0.240 4.796 4.556 -0.000 0.000 0.269 161 H C 2.181 177.502 175.328 -0.012 0.000 0.980 161 H CA 0.420 56.312 56.048 -0.259 0.000 1.152 161 H CB -0.448 29.051 29.762 -0.439 0.000 1.407 161 H HN 0.754 nan 8.280 nan 0.000 0.564 162 C N 0.094 119.180 119.300 -0.357 0.000 2.432 162 C HA -0.036 4.424 4.460 -0.000 0.000 0.282 162 C C 2.009 176.988 174.990 -0.019 0.000 1.388 162 C CA 0.157 58.882 59.018 -0.488 0.000 1.777 162 C CB -0.400 26.635 27.740 -1.175 0.000 1.882 162 C HN 0.415 nan 8.230 nan 0.000 0.520 163 E N 2.039 122.224 120.200 -0.026 0.000 2.265 163 E HA 0.030 4.380 4.350 -0.000 0.000 0.196 163 E C 2.287 178.930 176.600 0.072 0.000 0.996 163 E CA 1.390 57.796 56.400 0.010 0.000 0.832 163 E CB -0.290 29.388 29.700 -0.037 0.000 0.756 163 E HN 0.833 nan 8.360 nan 0.000 0.491 164 A N -0.113 122.804 122.820 0.161 0.000 2.206 164 A HA 0.004 4.323 4.320 -0.000 0.000 0.211 164 A C -0.034 177.579 177.584 0.047 0.000 1.158 164 A CA 0.211 52.269 52.037 0.034 0.000 0.761 164 A CB -0.171 18.742 19.000 -0.144 0.000 0.801 164 A HN 0.111 nan 8.150 nan 0.000 0.473 165 Y N 0.488 120.842 120.300 0.090 0.000 2.301 165 Y HA 0.192 4.742 4.550 -0.000 0.000 0.328 165 Y C 1.140 177.075 175.900 0.059 0.000 1.242 165 Y CA -0.850 57.336 58.100 0.143 0.000 1.323 165 Y CB 0.586 39.207 38.460 0.268 0.000 1.266 165 Y HN 0.208 nan 8.280 nan 0.000 0.527 166 D N 0.767 121.280 120.400 0.189 0.000 2.117 166 D HA -0.161 4.479 4.640 -0.000 0.000 0.198 166 D C -0.409 175.748 176.300 -0.238 0.000 0.982 166 D CA 1.827 55.799 54.000 -0.048 0.000 0.828 166 D CB -0.031 40.757 40.800 -0.019 0.000 0.967 166 D HN 0.406 nan 8.370 nan 0.000 0.464 167 Y N -1.158 119.245 120.300 0.173 0.000 2.570 167 Y HA 0.499 5.049 4.550 -0.000 0.000 0.345 167 Y C -0.213 175.785 175.900 0.163 0.000 1.014 167 Y CA -1.128 57.053 58.100 0.136 0.000 1.063 167 Y CB 2.368 40.892 38.460 0.106 0.000 1.272 167 Y HN -0.360 nan 8.280 nan 0.000 0.477 168 V N 4.022 124.105 119.914 0.282 0.000 2.709 168 V HA 0.682 4.802 4.120 -0.000 0.000 0.308 168 V C -1.422 174.771 176.094 0.165 0.000 1.062 168 V CA -0.770 61.656 62.300 0.210 0.000 0.901 168 V CB 1.603 33.507 31.823 0.135 0.000 1.003 168 V HN 0.691 nan 8.190 nan 0.000 0.425 169 I N 6.096 126.748 120.570 0.137 0.000 2.533 169 I HA 0.451 4.621 4.170 -0.000 0.000 0.290 169 I C -0.555 175.608 176.117 0.075 0.000 1.056 169 I CA -1.006 60.346 61.300 0.087 0.000 1.057 169 I CB 2.326 40.359 38.000 0.055 0.000 1.240 169 I HN 0.320 nan 8.210 nan 0.000 0.423 170 V N 4.696 124.645 119.914 0.058 0.000 2.455 170 V HA 0.103 4.222 4.120 -0.000 0.000 0.273 170 V C 0.375 176.488 176.094 0.030 0.000 1.045 170 V CA -0.373 61.956 62.300 0.048 0.000 0.976 170 V CB 0.952 32.799 31.823 0.039 0.000 0.993 170 V HN 0.659 nan 8.190 nan 0.000 0.475 171 N N 3.704 122.418 118.700 0.024 0.000 2.968 171 N HA 0.085 4.825 4.740 -0.000 0.000 0.271 171 N C 0.879 176.394 175.510 0.008 0.000 1.174 171 N CA -0.063 52.992 53.050 0.009 0.000 1.096 171 N CB 0.629 39.114 38.487 -0.004 0.000 1.403 171 N HN 0.669 nan 8.380 nan 0.000 0.522 172 E N 1.138 121.344 120.200 0.009 0.000 2.016 172 E HA -0.007 4.342 4.350 -0.000 0.000 0.190 172 E C -0.610 175.992 176.600 0.003 0.000 0.985 172 E CA 1.363 57.767 56.400 0.007 0.000 0.802 172 E CB 0.206 29.911 29.700 0.007 0.000 0.762 172 E HN 0.484 nan 8.360 nan 0.000 0.448 173 D N -1.115 119.285 120.400 0.001 0.000 2.502 173 D HA 0.191 4.831 4.640 -0.000 0.000 0.249 173 D C 0.664 176.961 176.300 -0.006 0.000 1.092 173 D CA -0.401 53.598 54.000 -0.002 0.000 0.839 173 D CB 1.517 42.316 40.800 -0.002 0.000 1.264 173 D HN -0.056 nan 8.370 nan 0.000 0.511 174 I N 1.482 122.047 120.570 -0.008 0.000 2.145 174 I HA -0.299 3.871 4.170 -0.000 0.000 0.244 174 I C 2.234 178.342 176.117 -0.014 0.000 1.075 174 I CA 1.535 62.828 61.300 -0.013 0.000 1.332 174 I CB -0.020 37.972 38.000 -0.013 0.000 1.033 174 I HN 0.438 nan 8.210 nan 0.000 0.410 175 E N 0.570 120.764 120.200 -0.011 0.000 2.077 175 E HA -0.277 4.073 4.350 -0.000 0.000 0.193 175 E C 2.048 178.641 176.600 -0.012 0.000 0.989 175 E CA 1.564 57.957 56.400 -0.012 0.000 0.800 175 E CB -0.182 29.513 29.700 -0.009 0.000 0.746 175 E HN 0.450 nan 8.360 nan 0.000 0.452 176 E N -0.548 119.647 120.200 -0.009 0.000 2.077 176 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 176 E C 1.916 178.510 176.600 -0.010 0.000 0.989 176 E CA 2.048 58.444 56.400 -0.007 0.000 0.800 176 E CB -0.632 29.066 29.700 -0.003 0.000 0.746 176 E HN 0.279 nan 8.360 nan 0.000 0.452 177 T N 0.312 114.860 114.554 -0.011 0.000 2.684 177 T HA -0.168 4.182 4.350 -0.000 0.000 0.267 177 T C 1.840 176.526 174.700 -0.024 0.000 1.036 177 T CA 1.668 63.759 62.100 -0.015 0.000 1.148 177 T CB -0.631 68.227 68.868 -0.016 0.000 0.863 177 T HN 0.377 nan 8.240 nan 0.000 0.436 178 A N 2.122 124.927 122.820 -0.024 0.000 1.908 178 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 178 A C 2.116 179.682 177.584 -0.030 0.000 1.181 178 A CA 1.895 53.915 52.037 -0.029 0.000 0.627 178 A CB -0.713 18.271 19.000 -0.025 0.000 0.818 178 A HN 0.389 nan 8.150 nan 0.000 0.445 179 D N -0.520 119.865 120.400 -0.024 0.000 2.117 179 D HA -0.139 4.500 4.640 -0.000 0.000 0.197 179 D C 2.187 178.468 176.300 -0.030 0.000 0.987 179 D CA 1.338 55.324 54.000 -0.024 0.000 0.829 179 D CB -0.351 40.439 40.800 -0.016 0.000 0.961 179 D HN 0.472 nan 8.370 nan 0.000 0.460 180 R N 0.085 120.567 120.500 -0.030 0.000 2.092 180 R HA 0.030 4.370 4.340 -0.000 0.000 0.231 180 R C 2.600 178.858 176.300 -0.070 0.000 1.119 180 R CA 0.525 56.602 56.100 -0.038 0.000 0.970 180 R CB -0.191 30.097 30.300 -0.021 0.000 0.864 180 R HN 0.217 nan 8.270 nan 0.000 0.440 181 I N -0.032 120.498 120.570 -0.066 0.000 2.179 181 I HA -0.307 3.863 4.170 -0.000 0.000 0.242 181 I C 2.550 178.612 176.117 -0.091 0.000 1.088 181 I CA 1.194 62.440 61.300 -0.090 0.000 1.357 181 I CB -0.366 37.595 38.000 -0.065 0.000 1.051 181 I HN 0.149 nan 8.210 nan 0.000 0.409 182 S N 0.908 116.570 115.700 -0.064 0.000 2.370 182 S HA -0.258 4.212 4.470 -0.000 0.000 0.226 182 S C 1.893 176.458 174.600 -0.059 0.000 1.033 182 S CA 2.208 60.376 58.200 -0.054 0.000 1.011 182 S CB -0.406 62.771 63.200 -0.038 0.000 0.852 182 S HN 0.433 nan 8.310 nan 0.000 0.457 183 N N 0.780 119.443 118.700 -0.060 0.000 2.166 183 N HA 0.042 4.782 4.740 -0.000 0.000 0.186 183 N C 1.553 177.011 175.510 -0.088 0.000 1.019 183 N CA 1.475 54.491 53.050 -0.057 0.000 0.856 183 N CB -0.332 38.130 38.487 -0.042 0.000 0.993 183 N HN 0.494 nan 8.380 nan 0.000 0.426 184 I N -0.365 120.111 120.570 -0.156 0.000 2.252 184 I HA -0.209 3.961 4.170 -0.000 0.000 0.245 184 I C 2.000 178.007 176.117 -0.184 0.000 1.102 184 I CA 0.473 61.608 61.300 -0.276 0.000 1.385 184 I CB -0.197 37.460 38.000 -0.572 0.000 1.064 184 I HN 0.207 nan 8.210 nan 0.000 0.414 185 L N 1.009 122.154 121.223 -0.130 0.000 2.017 185 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 185 L C 2.614 179.458 176.870 -0.043 0.000 1.073 185 L CA 1.812 56.607 54.840 -0.075 0.000 0.745 185 L CB -0.610 41.414 42.059 -0.058 0.000 0.894 185 L HN 0.079 nan 8.230 nan 0.000 0.432 186 R N -0.505 119.971 120.500 -0.040 0.000 2.081 186 R HA -0.114 4.226 4.340 -0.000 0.000 0.235 186 R C 2.240 178.534 176.300 -0.010 0.000 1.131 186 R CA 1.280 57.368 56.100 -0.021 0.000 0.960 186 R CB -0.727 29.561 30.300 -0.020 0.000 0.856 186 R HN 0.536 nan 8.270 nan 0.000 0.436 187 A N 1.492 124.303 122.820 -0.015 0.000 1.877 187 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 187 A C 1.931 179.531 177.584 0.027 0.000 1.186 187 A CA 1.298 53.341 52.037 0.009 0.000 0.620 187 A CB -0.264 18.747 19.000 0.018 0.000 0.822 187 A HN 0.183 nan 8.150 nan 0.000 0.443 188 E N -0.068 120.146 120.200 0.023 0.000 2.204 188 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 188 E C 2.055 178.679 176.600 0.040 0.000 0.989 188 E CA 1.114 57.545 56.400 0.051 0.000 0.824 188 E CB -0.313 29.422 29.700 0.058 0.000 0.756 188 E HN 0.780 nan 8.360 nan 0.000 0.477 189 Q N -0.408 119.406 119.800 0.023 0.000 2.291 189 Q HA 0.016 4.356 4.340 -0.000 0.000 0.205 189 Q C 1.754 177.768 176.000 0.024 0.000 0.970 189 Q CA 0.790 56.606 55.803 0.022 0.000 0.876 189 Q CB 0.002 28.746 28.738 0.011 0.000 0.935 189 Q HN 0.261 nan 8.270 nan 0.000 0.455 190 M N 0.070 119.684 119.600 0.024 0.000 2.495 190 M HA 0.066 4.546 4.480 -0.000 0.000 0.237 190 M C -0.126 176.189 176.300 0.026 0.000 1.131 190 M CA 0.157 55.470 55.300 0.023 0.000 1.032 190 M CB 0.508 33.119 32.600 0.019 0.000 1.513 190 M HN -0.155 nan 8.290 nan 0.000 0.488 191 K N 1.076 121.496 120.400 0.034 0.000 2.448 191 K HA 0.039 4.359 4.320 -0.000 0.000 0.278 191 K C 0.965 177.582 176.600 0.028 0.000 1.009 191 K CA 0.273 56.581 56.287 0.034 0.000 0.995 191 K CB 0.902 33.428 32.500 0.044 0.000 0.917 191 K HN 0.119 nan 8.250 nan 0.000 0.481 192 T N 1.122 115.688 114.554 0.021 0.000 2.720 192 T HA -0.169 4.181 4.350 -0.000 0.000 0.268 192 T C 1.900 176.612 174.700 0.019 0.000 1.037 192 T CA 1.847 63.957 62.100 0.016 0.000 1.144 192 T CB -0.353 68.520 68.868 0.008 0.000 0.864 192 T HN 0.864 nan 8.240 nan 0.000 0.444 193 C N 1.845 121.157 119.300 0.019 0.000 2.422 193 C HA 0.142 4.601 4.460 -0.000 0.000 0.286 193 C C 2.263 177.271 174.990 0.030 0.000 1.412 193 C CA -0.171 58.857 59.018 0.017 0.000 1.786 193 C CB -1.329 26.415 27.740 0.008 0.000 1.835 193 C HN 0.410 nan 8.230 nan 0.000 0.533 194 R N 0.428 120.953 120.500 0.041 0.000 2.334 194 R HA 0.157 4.497 4.340 -0.000 0.000 0.216 194 R C 0.206 176.536 176.300 0.051 0.000 0.905 194 R CA 0.022 56.157 56.100 0.059 0.000 1.064 194 R CB -0.066 30.273 30.300 0.065 0.000 1.046 194 R HN 0.588 nan 8.270 nan 0.000 0.508 195 Q N 1.001 120.825 119.800 0.039 0.000 2.299 195 Q HA 0.229 4.568 4.340 -0.000 0.000 0.246 195 Q C -0.236 175.786 176.000 0.037 0.000 0.935 195 Q CA -0.168 55.656 55.803 0.035 0.000 0.887 195 Q CB 1.907 30.663 28.738 0.030 0.000 1.223 195 Q HN -0.107 nan 8.270 nan 0.000 0.439 196 V N 0.756 120.691 119.914 0.034 0.000 2.394 196 V HA 0.486 4.606 4.120 -0.000 0.000 0.282 196 V C 1.002 177.114 176.094 0.031 0.000 1.031 196 V CA 0.313 62.633 62.300 0.033 0.000 0.881 196 V CB 0.998 32.839 31.823 0.030 0.000 0.982 196 V HN 1.009 nan 8.190 nan 0.000 0.451 197 G N 3.992 112.810 108.800 0.030 0.000 2.176 197 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.252 197 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.252 197 G C 0.488 175.409 174.900 0.035 0.000 1.024 197 G CA 0.427 45.545 45.100 0.029 0.000 0.755 197 G HN 0.800 nan 8.290 nan 0.000 0.507 198 L N 0.497 121.741 121.223 0.035 0.000 2.017 198 L HA 0.127 4.467 4.340 -0.000 0.000 0.208 198 L C 2.687 179.584 176.870 0.044 0.000 1.073 198 L CA 3.028 57.891 54.840 0.040 0.000 0.745 198 L CB -0.566 41.511 42.059 0.030 0.000 0.894 198 L HN 0.458 nan 8.230 nan 0.000 0.432 199 R N -0.441 120.080 120.500 0.035 0.000 2.081 199 R HA -0.173 4.167 4.340 -0.000 0.000 0.235 199 R C 2.153 178.478 176.300 0.042 0.000 1.131 199 R CA 1.856 57.978 56.100 0.036 0.000 0.960 199 R CB -0.257 30.059 30.300 0.026 0.000 0.856 199 R HN 0.542 nan 8.270 nan 0.000 0.436 200 E N 0.355 120.577 120.200 0.036 0.000 2.110 200 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 200 E C 1.991 178.617 176.600 0.043 0.000 0.988 200 E CA 1.242 57.662 56.400 0.034 0.000 0.804 200 E CB -0.161 29.554 29.700 0.025 0.000 0.745 200 E HN 0.245 nan 8.360 nan 0.000 0.458 201 L N 1.030 122.286 121.223 0.055 0.000 2.046 201 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 201 L C 2.053 178.996 176.870 0.123 0.000 1.077 201 L CA 1.536 56.421 54.840 0.075 0.000 0.747 201 L CB -0.255 41.857 42.059 0.087 0.000 0.896 201 L HN 0.097 nan 8.230 nan 0.000 0.432 202 L N -0.788 120.520 121.223 0.141 0.000 2.046 202 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 202 L C 2.497 179.459 176.870 0.153 0.000 1.077 202 L CA 1.512 56.476 54.840 0.206 0.000 0.747 202 L CB -0.663 41.472 42.059 0.126 0.000 0.896 202 L HN 0.343 nan 8.230 nan 0.000 0.432 203 E N -0.168 120.083 120.200 0.085 0.000 2.150 203 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 203 E C 2.305 178.924 176.600 0.031 0.000 0.985 203 E CA 1.490 57.923 56.400 0.055 0.000 0.814 203 E CB 0.045 29.767 29.700 0.037 0.000 0.752 203 E HN 0.550 nan 8.360 nan 0.000 0.466 204 S N 0.142 115.854 115.700 0.020 0.000 2.404 204 S HA 0.061 4.531 4.470 -0.000 0.000 0.223 204 S C 1.900 176.456 174.600 -0.074 0.000 1.040 204 S CA 0.104 58.293 58.200 -0.018 0.000 0.957 204 S CB 0.162 63.352 63.200 -0.016 0.000 0.826 204 S HN 0.044 nan 8.310 nan 0.000 0.491 205 R N 0.094 120.528 120.500 -0.110 0.000 2.206 205 R HA 0.339 4.678 4.340 -0.000 0.000 0.198 205 R C -0.349 175.533 176.300 -0.697 0.000 0.986 205 R CA 0.412 56.282 56.100 -0.383 0.000 1.029 205 R CB -0.268 29.773 30.300 -0.430 0.000 0.966 205 R HN 0.522 nan 8.270 nan 0.000 0.487 206 F N 2.361 122.313 119.950 0.003 0.000 2.577 206 F HA 0.327 4.853 4.527 -0.000 0.000 0.342 206 F C -2.048 173.754 175.800 0.003 0.000 1.479 206 F CA -2.304 55.698 58.000 0.003 0.000 1.110 206 F CB 0.772 39.774 39.000 0.003 0.000 1.306 206 F HN -0.198 nan 8.300 nan 0.000 0.554 207 P HA 0.156 nan 4.420 nan 0.000 0.271 207 P C 0.094 177.430 177.300 0.060 0.000 1.216 207 P CA 0.084 63.217 63.100 0.056 0.000 0.776 207 P CB 1.721 33.430 31.700 0.015 0.000 0.881 208 I N 1.091 121.692 120.570 0.052 0.000 2.441 208 I HA 0.209 4.379 4.170 -0.000 0.000 0.287 208 I C 1.351 177.484 176.117 0.027 0.000 1.049 208 I CA -0.045 61.279 61.300 0.041 0.000 1.381 208 I CB 0.783 38.803 38.000 0.034 0.000 1.409 208 I HN 0.490 nan 8.210 nan 0.000 0.523 209 E N 3.929 124.143 120.200 0.023 0.000 2.254 209 E HA 0.677 5.027 4.350 -0.000 0.000 0.261 209 E C -0.125 176.483 176.600 0.013 0.000 1.051 209 E CA 0.264 56.673 56.400 0.015 0.000 0.902 209 E CB 1.086 30.794 29.700 0.013 0.000 1.168 209 E HN 0.923 nan 8.360 nan 0.000 0.423 210 D N 0.000 120.406 120.400 0.010 0.000 6.856 210 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 210 D CA 0.000 54.005 54.000 0.008 0.000 0.868 210 D CB 0.000 40.805 40.800 0.009 0.000 0.688 210 D HN 0.000 nan 8.370 nan 0.000 0.683