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 2f9z_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKISERQKDL LKEIGNIGAG NAATAISYMI NKKVEISVPN VEIVPISKVI DATA SEQUENCE FIAKDPEEIV VGVKMPVTGD IEGSVLLIMG TTVVKKILEI LTGRAPDNLL DATA SEQUENCE NLDEFSASAL REIGNIMCGT YVSALADFLG FKIDTLPPQL VIDMISAIFA DATA SEQUENCE EASIXXXXXX XXDQIVFVET LLKVXXXXXP LTSYMMMIPK PGYLVKIFER DATA SEQUENCE MGI 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 0.000 176.396 176.300 0.159 0.000 1.140 1 M CA 0.000 55.401 55.300 0.168 0.000 0.988 1 M CB 0.000 32.658 32.600 0.097 0.000 1.302 2 K N 1.574 122.050 120.400 0.126 0.000 2.118 2 K HA 0.559 4.878 4.320 -0.001 0.000 0.240 2 K C -0.654 175.966 176.600 0.033 0.000 1.035 2 K CA -0.008 56.314 56.287 0.058 0.000 0.899 2 K CB 0.240 32.750 32.500 0.016 0.000 1.085 2 K HN 0.469 nan 8.250 nan 0.000 0.498 3 I N 0.862 121.425 120.570 -0.012 0.000 2.410 3 I HA 0.107 4.276 4.170 -0.001 0.000 0.286 3 I C -0.044 176.023 176.117 -0.084 0.000 1.009 3 I CA -0.503 60.770 61.300 -0.045 0.000 1.111 3 I CB 1.873 39.874 38.000 0.003 0.000 1.262 3 I HN 0.262 nan 8.210 nan 0.000 0.443 4 S N 3.455 119.063 115.700 -0.154 0.000 2.489 4 S HA 0.239 4.708 4.470 -0.001 0.000 0.291 4 S C 0.869 175.413 174.600 -0.092 0.000 1.151 4 S CA -0.416 57.709 58.200 -0.124 0.000 1.082 4 S CB 1.583 64.683 63.200 -0.166 0.000 1.019 4 S HN 0.651 nan 8.310 nan 0.000 0.492 5 E N 2.985 123.151 120.200 -0.056 0.000 2.160 5 E HA -0.120 4.229 4.350 -0.001 0.000 0.195 5 E C 1.988 178.566 176.600 -0.036 0.000 0.991 5 E CA 1.394 57.773 56.400 -0.035 0.000 0.810 5 E CB -0.001 29.685 29.700 -0.023 0.000 0.742 5 E HN 0.692 nan 8.360 nan 0.000 0.466 6 R N -0.237 120.236 120.500 -0.046 0.000 2.075 6 R HA -0.040 4.299 4.340 -0.001 0.000 0.226 6 R C 2.184 178.456 176.300 -0.046 0.000 1.114 6 R CA 1.206 57.285 56.100 -0.035 0.000 0.972 6 R CB -0.020 30.262 30.300 -0.030 0.000 0.869 6 R HN 0.207 nan 8.270 nan 0.000 0.437 7 Q N 0.024 119.765 119.800 -0.098 0.000 2.226 7 Q HA -0.145 4.194 4.340 -0.001 0.000 0.204 7 Q C 1.784 177.755 176.000 -0.049 0.000 0.975 7 Q CA 1.287 57.011 55.803 -0.131 0.000 0.866 7 Q CB 0.147 28.658 28.738 -0.378 0.000 0.915 7 Q HN 0.265 nan 8.270 nan 0.000 0.440 8 K N 0.394 120.772 120.400 -0.038 0.000 2.076 8 K HA -0.076 4.243 4.320 -0.001 0.000 0.204 8 K C 1.290 177.892 176.600 0.003 0.000 1.051 8 K CA 0.901 57.192 56.287 0.006 0.000 0.949 8 K CB 0.097 32.600 32.500 0.005 0.000 0.726 8 K HN 0.132 nan 8.250 nan 0.000 0.443 9 D N 1.125 121.519 120.400 -0.010 0.000 2.312 9 D HA -0.093 4.546 4.640 -0.001 0.000 0.211 9 D C 1.636 177.918 176.300 -0.029 0.000 0.964 9 D CA 0.357 54.350 54.000 -0.013 0.000 0.877 9 D CB 0.152 40.947 40.800 -0.008 0.000 0.924 9 D HN 0.003 nan 8.370 nan 0.000 0.515 10 L N 0.043 121.251 121.223 -0.025 0.000 2.084 10 L HA 0.052 4.391 4.340 -0.001 0.000 0.202 10 L C 2.043 178.849 176.870 -0.106 0.000 1.074 10 L CA 0.929 55.737 54.840 -0.052 0.000 0.757 10 L CB -0.747 41.324 42.059 0.020 0.000 0.918 10 L HN 0.048 nan 8.230 nan 0.000 0.444 11 L N 0.107 121.326 121.223 -0.006 0.000 2.083 11 L HA -0.248 4.091 4.340 -0.001 0.000 0.209 11 L C 2.583 179.470 176.870 0.029 0.000 1.083 11 L CA 1.353 56.223 54.840 0.049 0.000 0.752 11 L CB -0.485 41.660 42.059 0.144 0.000 0.899 11 L HN 0.272 nan 8.230 nan 0.000 0.433 12 K N 0.651 121.050 120.400 -0.002 0.000 2.002 12 K HA -0.259 4.061 4.320 -0.001 0.000 0.209 12 K C 2.102 178.672 176.600 -0.051 0.000 1.048 12 K CA 1.727 58.009 56.287 -0.009 0.000 0.930 12 K CB -0.110 32.385 32.500 -0.008 0.000 0.714 12 K HN 0.244 nan 8.250 nan 0.000 0.438 13 E N 0.503 120.635 120.200 -0.114 0.000 2.130 13 E HA -0.226 4.123 4.350 -0.001 0.000 0.196 13 E C 1.921 178.368 176.600 -0.256 0.000 0.998 13 E CA 1.615 57.906 56.400 -0.181 0.000 0.806 13 E CB -0.117 29.430 29.700 -0.256 0.000 0.738 13 E HN 0.437 nan 8.360 nan 0.000 0.459 14 I N 0.478 120.858 120.570 -0.316 0.000 2.179 14 I HA -0.180 3.989 4.170 -0.001 0.000 0.242 14 I C 2.575 178.680 176.117 -0.020 0.000 1.088 14 I CA 1.110 62.246 61.300 -0.274 0.000 1.357 14 I CB -0.621 37.237 38.000 -0.236 0.000 1.051 14 I HN 0.263 nan 8.210 nan 0.000 0.409 15 G N 1.211 110.072 108.800 0.103 0.000 2.440 15 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.218 15 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.218 15 G C 1.400 176.343 174.900 0.072 0.000 1.154 15 G CA 0.893 46.091 45.100 0.163 0.000 0.767 15 G HN 0.332 nan 8.290 nan 0.000 0.552 16 N N 0.900 119.609 118.700 0.014 0.000 2.149 16 N HA -0.104 4.635 4.740 -0.001 0.000 0.188 16 N C 2.120 177.637 175.510 0.012 0.000 1.019 16 N CA 0.956 54.009 53.050 0.005 0.000 0.857 16 N CB -0.246 38.234 38.487 -0.011 0.000 0.997 16 N HN 0.234 nan 8.380 nan 0.000 0.426 17 I N 0.679 121.251 120.570 0.003 0.000 2.226 17 I HA -0.129 4.040 4.170 -0.001 0.000 0.245 17 I C 2.388 178.524 176.117 0.031 0.000 1.100 17 I CA 1.164 62.473 61.300 0.014 0.000 1.374 17 I CB -1.600 36.404 38.000 0.005 0.000 1.057 17 I HN 0.116 nan 8.210 nan 0.000 0.413 18 G N 0.425 109.260 108.800 0.058 0.000 2.421 18 G HA2 -0.075 3.884 3.960 -0.001 0.000 0.217 18 G HA3 -0.075 3.884 3.960 -0.001 0.000 0.217 18 G C 1.885 176.820 174.900 0.059 0.000 1.143 18 G CA 0.791 45.940 45.100 0.081 0.000 0.784 18 G HN 0.475 nan 8.290 nan 0.000 0.541 19 A N 1.081 123.928 122.820 0.046 0.000 1.877 19 A HA 0.166 4.485 4.320 -0.001 0.000 0.216 19 A C 2.717 180.314 177.584 0.022 0.000 1.186 19 A CA 2.055 54.108 52.037 0.026 0.000 0.620 19 A CB -1.145 17.863 19.000 0.015 0.000 0.822 19 A HN 0.490 nan 8.150 nan 0.000 0.443 20 G N -0.093 108.719 108.800 0.022 0.000 2.440 20 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.218 20 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.218 20 G C 1.377 176.287 174.900 0.018 0.000 1.154 20 G CA 1.369 46.480 45.100 0.018 0.000 0.767 20 G HN 0.668 nan 8.290 nan 0.000 0.552 21 N N 0.602 119.314 118.700 0.020 0.000 2.300 21 N HA 0.189 4.928 4.740 -0.001 0.000 0.179 21 N C 2.384 177.904 175.510 0.017 0.000 1.016 21 N CA 0.826 53.885 53.050 0.015 0.000 0.876 21 N CB -0.105 38.391 38.487 0.014 0.000 0.979 21 N HN 0.341 nan 8.380 nan 0.000 0.432 22 A N 1.079 123.914 122.820 0.024 0.000 1.873 22 A HA 0.067 4.386 4.320 -0.001 0.000 0.215 22 A C 2.305 179.905 177.584 0.026 0.000 1.186 22 A CA 1.607 53.659 52.037 0.025 0.000 0.616 22 A CB -1.070 17.945 19.000 0.025 0.000 0.823 22 A HN 0.291 nan 8.150 nan 0.000 0.442 23 A N -0.830 122.004 122.820 0.023 0.000 1.908 23 A HA -0.143 4.176 4.320 -0.001 0.000 0.218 23 A C 2.301 179.908 177.584 0.038 0.000 1.181 23 A CA 2.480 54.533 52.037 0.026 0.000 0.627 23 A CB -1.434 17.578 19.000 0.020 0.000 0.818 23 A HN 0.443 nan 8.150 nan 0.000 0.445 24 T N 0.244 114.818 114.554 0.033 0.000 2.684 24 T HA -0.081 4.268 4.350 -0.001 0.000 0.267 24 T C 2.203 176.943 174.700 0.067 0.000 1.036 24 T CA 1.819 63.942 62.100 0.039 0.000 1.148 24 T CB -0.471 68.404 68.868 0.011 0.000 0.863 24 T HN 0.633 nan 8.240 nan 0.000 0.436 25 A N 0.886 123.737 122.820 0.052 0.000 1.898 25 A HA 0.033 4.352 4.320 -0.001 0.000 0.216 25 A C 2.301 179.964 177.584 0.132 0.000 1.181 25 A CA 1.097 53.183 52.037 0.082 0.000 0.620 25 A CB -0.673 18.352 19.000 0.042 0.000 0.819 25 A HN 0.525 nan 8.150 nan 0.000 0.442 26 I N -0.808 119.810 120.570 0.080 0.000 2.252 26 I HA -0.193 3.976 4.170 -0.001 0.000 0.245 26 I C 2.827 178.985 176.117 0.069 0.000 1.102 26 I CA 1.408 62.745 61.300 0.062 0.000 1.385 26 I CB -0.341 37.678 38.000 0.033 0.000 1.064 26 I HN 0.420 nan 8.210 nan 0.000 0.414 27 S N 0.474 116.219 115.700 0.076 0.000 2.359 27 S HA -0.298 4.171 4.470 -0.001 0.000 0.224 27 S C 2.219 176.875 174.600 0.093 0.000 1.035 27 S CA 1.590 59.832 58.200 0.069 0.000 1.018 27 S CB -0.525 62.717 63.200 0.070 0.000 0.876 27 S HN 0.517 nan 8.310 nan 0.000 0.448 28 Y N 0.823 121.129 120.300 0.009 0.000 2.333 28 Y HA 0.006 4.555 4.550 -0.001 0.000 0.290 28 Y C 2.260 178.170 175.900 0.016 0.000 1.144 28 Y CA 2.010 60.117 58.100 0.012 0.000 1.228 28 Y CB -0.246 38.220 38.460 0.011 0.000 0.985 28 Y HN 0.388 nan 8.280 nan 0.000 0.542 29 M N -0.280 119.346 119.600 0.042 0.000 2.299 29 M HA -0.004 4.475 4.480 -0.001 0.000 0.264 29 M C 2.100 178.374 176.300 -0.044 0.000 1.095 29 M CA 1.759 57.043 55.300 -0.026 0.000 1.165 29 M CB -0.139 32.490 32.600 0.050 0.000 1.349 29 M HN 0.374 nan 8.290 nan 0.000 0.446 30 I N -1.913 118.650 120.570 -0.012 0.000 2.676 30 I HA -0.011 4.159 4.170 -0.001 0.000 0.259 30 I C 0.060 176.161 176.117 -0.025 0.000 1.194 30 I CA 0.950 62.245 61.300 -0.008 0.000 1.473 30 I CB -0.711 37.291 38.000 0.003 0.000 1.096 30 I HN 0.539 nan 8.210 nan 0.000 0.443 31 N N 1.545 120.219 118.700 -0.044 0.000 2.771 31 N HA -0.148 4.591 4.740 -0.001 0.000 0.249 31 N C -0.917 174.581 175.510 -0.020 0.000 1.069 31 N CA 0.654 53.672 53.050 -0.053 0.000 0.688 31 N CB -0.611 37.830 38.487 -0.077 0.000 0.928 31 N HN 0.613 nan 8.380 nan 0.000 0.551 32 K N 0.099 120.497 120.400 -0.003 0.000 2.578 32 K HA 0.197 4.516 4.320 -0.001 0.000 0.269 32 K C -0.923 175.684 176.600 0.013 0.000 0.941 32 K CA -0.862 55.427 56.287 0.004 0.000 0.847 32 K CB 1.569 34.070 32.500 0.001 0.000 1.397 32 K HN 0.087 nan 8.250 nan 0.000 0.422 33 K N 2.760 123.167 120.400 0.013 0.000 2.473 33 K HA 0.023 4.342 4.320 -0.001 0.000 0.277 33 K C -0.703 175.905 176.600 0.014 0.000 1.052 33 K CA 0.201 56.498 56.287 0.016 0.000 1.114 33 K CB 0.365 32.873 32.500 0.012 0.000 0.869 33 K HN 0.363 nan 8.250 nan 0.000 0.481 34 V N 3.356 123.281 119.914 0.017 0.000 3.113 34 V HA 0.505 4.624 4.120 -0.001 0.000 0.316 34 V C -1.360 174.741 176.094 0.012 0.000 1.125 34 V CA -0.569 61.739 62.300 0.013 0.000 1.026 34 V CB 1.989 33.822 31.823 0.017 0.000 1.080 34 V HN 0.994 nan 8.190 nan 0.000 0.444 35 E N 2.842 123.046 120.200 0.008 0.000 2.367 35 E HA 0.416 4.765 4.350 -0.001 0.000 0.292 35 E C -1.931 174.670 176.600 0.002 0.000 0.900 35 E CA -0.385 56.019 56.400 0.007 0.000 0.807 35 E CB 1.397 31.101 29.700 0.006 0.000 1.337 35 E HN 0.646 nan 8.360 nan 0.000 0.394 36 I N 2.935 123.507 120.570 0.003 0.000 2.474 36 I HA 0.441 4.610 4.170 -0.001 0.000 0.294 36 I C -0.106 176.010 176.117 -0.001 0.000 1.005 36 I CA -0.701 60.598 61.300 -0.002 0.000 1.113 36 I CB 1.955 39.953 38.000 -0.003 0.000 1.289 36 I HN 0.460 nan 8.210 nan 0.000 0.436 37 S N 4.570 120.267 115.700 -0.005 0.000 2.595 37 S HA 0.705 5.174 4.470 -0.001 0.000 0.281 37 S C -0.978 173.617 174.600 -0.008 0.000 1.117 37 S CA -0.689 57.509 58.200 -0.003 0.000 0.873 37 S CB 2.209 65.409 63.200 0.001 0.000 1.108 37 S HN 0.270 nan 8.310 nan 0.000 0.477 38 V N 3.636 123.546 119.914 -0.007 0.000 2.250 38 V HA 0.365 4.484 4.120 -0.001 0.000 0.268 38 V C -1.305 174.788 176.094 -0.001 0.000 1.043 38 V CA -1.617 60.675 62.300 -0.012 0.000 0.814 38 V CB 0.614 32.426 31.823 -0.018 0.000 1.072 38 V HN 0.857 nan 8.190 nan 0.000 0.451 39 P HA -0.141 nan 4.420 nan 0.000 0.216 39 P C 0.035 177.347 177.300 0.019 0.000 1.153 39 P CA 1.466 64.576 63.100 0.017 0.000 0.858 39 P CB 0.273 31.990 31.700 0.027 0.000 0.789 40 N N -2.623 116.091 118.700 0.024 0.000 3.521 40 N HA 0.295 5.034 4.740 -0.001 0.000 0.228 40 N C -1.398 174.134 175.510 0.037 0.000 1.328 40 N CA -0.978 52.089 53.050 0.028 0.000 0.907 40 N CB 0.967 39.474 38.487 0.033 0.000 1.487 40 N HN -0.142 nan 8.380 nan 0.000 0.503 41 V N -2.338 117.601 119.914 0.041 0.000 2.417 41 V HA 0.713 4.832 4.120 -0.001 0.000 0.291 41 V C -0.379 175.765 176.094 0.083 0.000 1.024 41 V CA -0.495 61.840 62.300 0.058 0.000 0.861 41 V CB 1.473 33.331 31.823 0.058 0.000 0.985 41 V HN 0.645 nan 8.190 nan 0.000 0.436 42 E N 4.404 124.673 120.200 0.116 0.000 2.204 42 E HA 0.541 4.891 4.350 -0.001 0.000 0.276 42 E C -1.098 175.571 176.600 0.114 0.000 0.974 42 E CA -0.527 55.933 56.400 0.099 0.000 0.815 42 E CB 2.911 32.659 29.700 0.080 0.000 1.119 42 E HN 0.767 nan 8.360 nan 0.000 0.393 43 I N 3.721 124.349 120.570 0.097 0.000 2.540 43 I HA 0.218 4.387 4.170 -0.001 0.000 0.280 43 I C -1.291 174.877 176.117 0.084 0.000 1.083 43 I CA -0.621 60.752 61.300 0.122 0.000 1.080 43 I CB 0.854 38.995 38.000 0.235 0.000 1.205 43 I HN 0.279 nan 8.210 nan 0.000 0.459 44 V N 5.441 125.376 119.914 0.034 0.000 3.188 44 V HA 0.735 4.854 4.120 -0.001 0.000 0.305 44 V C -2.766 173.318 176.094 -0.017 0.000 1.232 44 V CA -1.793 60.512 62.300 0.009 0.000 1.043 44 V CB 1.533 33.346 31.823 -0.017 0.000 1.068 44 V HN 0.505 nan 8.190 nan 0.000 0.439 45 P HA 0.122 nan 4.420 nan 0.000 0.269 45 P C 0.538 177.803 177.300 -0.058 0.000 1.217 45 P CA 0.055 63.138 63.100 -0.028 0.000 0.783 45 P CB 0.508 32.197 31.700 -0.017 0.000 0.898 46 I N -0.932 119.601 120.570 -0.062 0.000 3.648 46 I HA 0.079 4.248 4.170 -0.001 0.000 0.305 46 I C 0.952 177.032 176.117 -0.062 0.000 1.345 46 I CA 0.471 61.719 61.300 -0.086 0.000 1.325 46 I CB -1.437 36.509 38.000 -0.090 0.000 1.188 46 I HN 0.196 nan 8.210 nan 0.000 0.460 47 S N 1.786 117.453 115.700 -0.055 0.000 2.499 47 S HA 0.133 4.602 4.470 -0.001 0.000 0.225 47 S C 1.875 176.443 174.600 -0.053 0.000 1.050 47 S CA 0.952 59.128 58.200 -0.039 0.000 0.928 47 S CB 0.157 63.340 63.200 -0.029 0.000 0.803 47 S HN 0.695 nan 8.310 nan 0.000 0.506 48 K N 0.575 120.929 120.400 -0.076 0.000 2.358 48 K HA 0.490 4.809 4.320 -0.001 0.000 0.197 48 K C 1.505 178.008 176.600 -0.162 0.000 1.025 48 K CA 0.669 56.899 56.287 -0.096 0.000 1.104 48 K CB -0.715 31.735 32.500 -0.084 0.000 0.855 48 K HN 0.284 nan 8.250 nan 0.000 0.531 49 V N 1.308 121.103 119.914 -0.198 0.000 2.871 49 V HA -0.036 4.083 4.120 -0.001 0.000 0.256 49 V C 2.085 178.053 176.094 -0.210 0.000 1.082 49 V CA 1.604 63.695 62.300 -0.348 0.000 1.105 49 V CB -0.256 31.316 31.823 -0.419 0.000 0.713 49 V HN 0.694 nan 8.190 nan 0.000 0.473 50 I N -3.525 117.000 120.570 -0.075 0.000 3.030 50 I HA 0.086 4.255 4.170 -0.001 0.000 0.270 50 I C 2.400 178.495 176.117 -0.038 0.000 1.211 50 I CA 1.661 62.963 61.300 0.004 0.000 1.479 50 I CB -0.642 37.376 38.000 0.029 0.000 1.105 50 I HN 0.164 nan 8.210 nan 0.000 0.447 51 F N 1.381 121.289 119.950 -0.070 0.000 2.473 51 F HA 0.285 4.812 4.527 -0.001 0.000 0.294 51 F C 2.084 177.833 175.800 -0.084 0.000 1.103 51 F CA 0.812 58.775 58.000 -0.061 0.000 1.442 51 F CB -0.508 38.458 39.000 -0.056 0.000 1.097 51 F HN 0.101 nan 8.300 nan 0.000 0.547 52 I N 0.368 120.846 120.570 -0.153 0.000 2.546 52 I HA 0.138 4.307 4.170 -0.001 0.000 0.255 52 I C 1.734 177.758 176.117 -0.155 0.000 1.163 52 I CA 0.750 61.929 61.300 -0.202 0.000 1.457 52 I CB -0.216 37.537 38.000 -0.412 0.000 1.092 52 I HN 0.314 nan 8.210 nan 0.000 0.434 53 A N 0.304 123.051 122.820 -0.121 0.000 2.327 53 A HA 0.492 4.811 4.320 -0.001 0.000 0.283 53 A C 0.864 178.452 177.584 0.007 0.000 1.127 53 A CA 0.088 52.112 52.037 -0.022 0.000 0.810 53 A CB 0.734 19.745 19.000 0.019 0.000 1.066 53 A HN 0.276 nan 8.150 nan 0.000 0.492 54 K N 0.463 120.890 120.400 0.045 0.000 2.367 54 K HA 0.313 4.632 4.320 -0.001 0.000 0.194 54 K C -0.199 176.414 176.600 0.022 0.000 1.027 54 K CA 1.101 57.407 56.287 0.030 0.000 1.075 54 K CB -0.006 32.519 32.500 0.043 0.000 0.845 54 K HN 0.856 nan 8.250 nan 0.000 0.529 55 D N -0.873 119.540 120.400 0.022 0.000 2.354 55 D HA 0.177 4.816 4.640 -0.001 0.000 0.230 55 D C -2.193 174.099 176.300 -0.013 0.000 1.361 55 D CA -1.183 52.820 54.000 0.005 0.000 0.992 55 D CB 1.993 42.798 40.800 0.009 0.000 1.409 55 D HN -0.054 nan 8.370 nan 0.000 0.573 56 P HA -0.073 nan 4.420 nan 0.000 0.221 56 P C 0.980 178.243 177.300 -0.061 0.000 1.150 56 P CA 0.665 63.733 63.100 -0.054 0.000 0.800 56 P CB 0.573 32.253 31.700 -0.034 0.000 0.787 57 E N 0.210 120.387 120.200 -0.038 0.000 2.285 57 E HA -0.048 4.301 4.350 -0.001 0.000 0.194 57 E C 1.016 177.594 176.600 -0.036 0.000 0.997 57 E CA -0.039 56.341 56.400 -0.034 0.000 0.845 57 E CB -0.160 29.528 29.700 -0.021 0.000 0.782 57 E HN 0.341 nan 8.360 nan 0.000 0.491 58 E N 0.440 120.619 120.200 -0.035 0.000 2.436 58 E HA -0.064 4.285 4.350 -0.001 0.000 0.262 58 E C -0.234 176.340 176.600 -0.044 0.000 1.063 58 E CA -0.339 56.042 56.400 -0.031 0.000 0.944 58 E CB 0.460 30.148 29.700 -0.019 0.000 0.950 58 E HN 0.046 nan 8.360 nan 0.000 0.444 59 I N 3.248 123.797 120.570 -0.035 0.000 2.612 59 I HA 0.222 4.391 4.170 -0.001 0.000 0.295 59 I C 0.518 176.612 176.117 -0.039 0.000 1.011 59 I CA -0.331 60.947 61.300 -0.036 0.000 1.326 59 I CB 0.608 38.593 38.000 -0.025 0.000 1.427 59 I HN 0.410 nan 8.210 nan 0.000 0.537 60 V N 2.008 121.898 119.914 -0.040 0.000 3.232 60 V HA 0.562 4.681 4.120 -0.001 0.000 0.303 60 V C -0.650 175.431 176.094 -0.021 0.000 1.311 60 V CA -0.792 61.488 62.300 -0.034 0.000 1.061 60 V CB 2.043 33.842 31.823 -0.040 0.000 1.085 60 V HN 0.287 nan 8.190 nan 0.000 0.447 61 V N 1.792 121.697 119.914 -0.014 0.000 2.435 61 V HA 0.590 4.709 4.120 -0.001 0.000 0.263 61 V C 1.212 177.311 176.094 0.008 0.000 1.087 61 V CA 0.316 62.612 62.300 -0.007 0.000 1.253 61 V CB 0.030 31.844 31.823 -0.015 0.000 1.462 61 V HN 1.273 nan 8.190 nan 0.000 0.547 62 G N 1.250 110.064 108.800 0.024 0.000 2.484 62 G HA2 0.376 4.335 3.960 -0.001 0.000 0.235 62 G HA3 0.376 4.335 3.960 -0.001 0.000 0.235 62 G C -0.414 174.512 174.900 0.043 0.000 1.282 62 G CA 0.098 45.233 45.100 0.058 0.000 0.857 62 G HN 0.466 nan 8.290 nan 0.000 0.571 63 V N 2.251 122.195 119.914 0.050 0.000 2.447 63 V HA 0.387 4.506 4.120 -0.001 0.000 0.292 63 V C 0.055 176.170 176.094 0.036 0.000 1.021 63 V CA -1.055 61.262 62.300 0.029 0.000 0.850 63 V CB 1.399 33.230 31.823 0.012 0.000 1.005 63 V HN 0.825 nan 8.190 nan 0.000 0.426 64 K N 5.437 125.856 120.400 0.032 0.000 2.185 64 K HA 0.749 5.068 4.320 -0.001 0.000 0.269 64 K C -0.893 175.715 176.600 0.013 0.000 0.987 64 K CA -0.643 55.661 56.287 0.028 0.000 0.865 64 K CB 1.490 34.011 32.500 0.034 0.000 1.090 64 K HN 0.775 nan 8.250 nan 0.000 0.450 65 M N 7.394 126.999 119.600 0.008 0.000 2.124 65 M HA 0.377 4.856 4.480 -0.001 0.000 0.280 65 M C -2.733 173.563 176.300 -0.008 0.000 0.954 65 M CA -1.827 53.473 55.300 0.001 0.000 0.958 65 M CB 2.209 34.812 32.600 0.006 0.000 1.611 65 M HN 0.356 nan 8.290 nan 0.000 0.449 66 P HA 0.270 nan 4.420 nan 0.000 0.286 66 P C -0.740 176.533 177.300 -0.045 0.000 1.269 66 P CA -0.298 62.782 63.100 -0.033 0.000 0.787 66 P CB 1.273 32.955 31.700 -0.030 0.000 0.920 67 V N 1.122 120.994 119.914 -0.069 0.000 2.539 67 V HA 0.847 4.966 4.120 -0.001 0.000 0.292 67 V C 0.160 176.179 176.094 -0.126 0.000 1.045 67 V CA -0.434 61.814 62.300 -0.087 0.000 0.945 67 V CB 1.097 32.862 31.823 -0.098 0.000 0.993 67 V HN 0.755 nan 8.190 nan 0.000 0.464 68 T N 0.720 115.207 114.554 -0.111 0.000 2.933 68 T HA 0.919 5.268 4.350 -0.001 0.000 0.305 68 T C 0.133 174.769 174.700 -0.107 0.000 1.092 68 T CA 0.321 62.350 62.100 -0.118 0.000 1.008 68 T CB 1.385 70.208 68.868 -0.075 0.000 1.102 68 T HN 2.373 nan 8.240 nan 0.000 0.469 69 G N 2.497 111.227 108.800 -0.117 0.000 2.130 69 G HA2 -0.055 3.904 3.960 -0.001 0.000 0.151 69 G HA3 -0.055 3.904 3.960 -0.001 0.000 0.151 69 G C 0.108 174.941 174.900 -0.112 0.000 1.173 69 G CA 0.288 45.335 45.100 -0.087 0.000 1.278 69 G HN 0.652 nan 8.290 nan 0.000 0.479 70 D N 0.437 120.747 120.400 -0.149 0.000 2.264 70 D HA 0.114 4.753 4.640 -0.001 0.000 0.208 70 D C 0.914 177.003 176.300 -0.350 0.000 0.966 70 D CA 1.017 54.856 54.000 -0.268 0.000 0.864 70 D CB 0.098 40.664 40.800 -0.389 0.000 0.933 70 D HN 0.253 nan 8.370 nan 0.000 0.499 71 I N 0.850 121.211 120.570 -0.348 0.000 2.647 71 I HA 0.277 4.446 4.170 -0.001 0.000 0.295 71 I C -0.034 175.703 176.117 -0.634 0.000 1.078 71 I CA -0.642 60.369 61.300 -0.482 0.000 1.048 71 I CB 2.230 40.052 38.000 -0.296 0.000 1.239 71 I HN -0.288 nan 8.210 nan 0.000 0.421 72 E N 2.670 122.149 120.200 -1.200 0.000 2.256 72 E HA 0.785 5.134 4.350 -0.001 0.000 0.267 72 E C 0.122 176.413 176.600 -0.516 0.000 0.892 72 E CA -0.368 55.566 56.400 -0.776 0.000 0.775 72 E CB 2.967 32.213 29.700 -0.756 0.000 1.207 72 E HN 0.916 nan 8.360 nan 0.000 0.420 73 G N 1.019 109.661 108.800 -0.262 0.000 2.286 73 G HA2 0.063 4.022 3.960 -0.001 0.000 0.118 73 G HA3 0.063 4.022 3.960 -0.001 0.000 0.118 73 G C -1.031 173.813 174.900 -0.092 0.000 1.267 73 G CA -0.234 44.778 45.100 -0.148 0.000 1.171 73 G HN 0.487 nan 8.290 nan 0.000 0.465 74 S N -1.047 114.615 115.700 -0.064 0.000 2.542 74 S HA 0.578 5.047 4.470 -0.001 0.000 0.276 74 S C -0.799 173.791 174.600 -0.018 0.000 1.148 74 S CA 0.049 58.228 58.200 -0.034 0.000 0.886 74 S CB 1.789 64.976 63.200 -0.021 0.000 1.109 74 S HN 1.811 nan 8.310 nan 0.000 0.458 75 V N 1.325 121.239 119.914 -0.001 0.000 2.293 75 V HA 0.695 4.814 4.120 -0.001 0.000 0.275 75 V C -0.460 175.631 176.094 -0.005 0.000 1.021 75 V CA -0.771 61.535 62.300 0.010 0.000 0.815 75 V CB 0.580 32.440 31.823 0.062 0.000 1.025 75 V HN 0.690 nan 8.190 nan 0.000 0.448 76 L N 6.047 127.257 121.223 -0.022 0.000 2.276 76 L HA 0.699 5.038 4.340 -0.001 0.000 0.286 76 L C -0.531 176.334 176.870 -0.008 0.000 1.061 76 L CA -0.338 54.506 54.840 0.007 0.000 0.807 76 L CB 1.357 43.439 42.059 0.038 0.000 1.177 76 L HN 0.771 nan 8.230 nan 0.000 0.429 77 L N 6.481 127.714 121.223 0.018 0.000 2.295 77 L HA 0.620 4.959 4.340 -0.001 0.000 0.285 77 L C -1.083 175.827 176.870 0.068 0.000 1.035 77 L CA -0.058 54.785 54.840 0.005 0.000 0.806 77 L CB 1.140 43.193 42.059 -0.011 0.000 1.214 77 L HN 0.467 nan 8.230 nan 0.000 0.426 78 I N 6.306 126.929 120.570 0.088 0.000 2.436 78 I HA 0.453 4.622 4.170 -0.001 0.000 0.289 78 I C -0.531 175.579 176.117 -0.012 0.000 1.010 78 I CA -0.376 61.004 61.300 0.133 0.000 1.098 78 I CB 1.613 39.850 38.000 0.395 0.000 1.266 78 I HN 0.709 nan 8.210 nan 0.000 0.434 79 M N 4.325 123.907 119.600 -0.029 0.000 2.263 79 M HA 0.441 4.921 4.480 -0.001 0.000 0.295 79 M C 0.497 176.754 176.300 -0.073 0.000 1.028 79 M CA -0.493 54.760 55.300 -0.079 0.000 0.921 79 M CB 2.519 35.084 32.600 -0.058 0.000 1.601 79 M HN 0.682 nan 8.290 nan 0.000 0.440 80 G N 1.361 110.099 108.800 -0.103 0.000 2.631 80 G HA2 0.213 4.172 3.960 -0.001 0.000 0.271 80 G HA3 0.213 4.172 3.960 -0.001 0.000 0.271 80 G C 0.636 175.506 174.900 -0.050 0.000 1.302 80 G CA -0.196 44.859 45.100 -0.076 0.000 1.002 80 G HN 0.745 nan 8.290 nan 0.000 0.519 81 T N -0.026 114.505 114.554 -0.039 0.000 2.698 81 T HA -0.108 4.242 4.350 -0.001 0.000 0.260 81 T C 2.675 177.359 174.700 -0.026 0.000 1.044 81 T CA 1.895 63.979 62.100 -0.027 0.000 1.149 81 T CB -0.764 68.091 68.868 -0.021 0.000 0.864 81 T HN 0.484 nan 8.240 nan 0.000 0.419 82 T N 2.631 117.169 114.554 -0.028 0.000 2.592 82 T HA -0.165 4.184 4.350 -0.001 0.000 0.267 82 T C 2.218 176.902 174.700 -0.026 0.000 1.060 82 T CA 1.744 63.830 62.100 -0.024 0.000 1.167 82 T CB -0.880 67.973 68.868 -0.026 0.000 0.863 82 T HN 0.206 nan 8.240 nan 0.000 0.431 83 V N 1.124 121.017 119.914 -0.036 0.000 2.295 83 V HA -0.135 3.984 4.120 -0.001 0.000 0.246 83 V C 2.719 178.796 176.094 -0.029 0.000 1.049 83 V CA 1.355 63.633 62.300 -0.036 0.000 1.024 83 V CB -0.985 30.806 31.823 -0.053 0.000 0.648 83 V HN 0.330 nan 8.190 nan 0.000 0.447 84 V N -0.295 119.601 119.914 -0.029 0.000 2.343 84 V HA -0.250 3.869 4.120 -0.001 0.000 0.247 84 V C 2.481 178.567 176.094 -0.013 0.000 1.051 84 V CA 1.948 64.234 62.300 -0.022 0.000 1.036 84 V CB -0.769 31.040 31.823 -0.023 0.000 0.654 84 V HN 0.501 nan 8.190 nan 0.000 0.451 85 K N 0.185 120.578 120.400 -0.012 0.000 2.026 85 K HA -0.243 4.077 4.320 -0.001 0.000 0.208 85 K C 2.290 178.888 176.600 -0.003 0.000 1.048 85 K CA 1.815 58.098 56.287 -0.006 0.000 0.929 85 K CB -0.210 32.286 32.500 -0.007 0.000 0.713 85 K HN 0.356 nan 8.250 nan 0.000 0.439 86 K N 1.274 121.670 120.400 -0.007 0.000 2.009 86 K HA -0.150 4.169 4.320 -0.001 0.000 0.210 86 K C 2.007 178.606 176.600 -0.002 0.000 1.049 86 K CA 1.424 57.708 56.287 -0.006 0.000 0.929 86 K CB -0.132 32.362 32.500 -0.010 0.000 0.714 86 K HN 0.043 nan 8.250 nan 0.000 0.440 87 I N 0.991 121.559 120.570 -0.005 0.000 2.127 87 I HA -0.324 3.845 4.170 -0.001 0.000 0.241 87 I C 2.160 178.283 176.117 0.009 0.000 1.075 87 I CA 1.351 62.651 61.300 -0.001 0.000 1.334 87 I CB -0.259 37.737 38.000 -0.008 0.000 1.040 87 I HN 0.229 nan 8.210 nan 0.000 0.405 88 L N 0.226 121.455 121.223 0.011 0.000 2.265 88 L HA -0.215 4.125 4.340 -0.001 0.000 0.215 88 L C 2.484 179.373 176.870 0.031 0.000 1.117 88 L CA 1.140 55.996 54.840 0.027 0.000 0.782 88 L CB -0.499 41.574 42.059 0.023 0.000 0.914 88 L HN 0.399 nan 8.230 nan 0.000 0.441 89 E N 0.852 121.062 120.200 0.017 0.000 2.035 89 E HA -0.173 4.177 4.350 -0.001 0.000 0.191 89 E C 2.138 178.745 176.600 0.012 0.000 0.966 89 E CA 0.524 56.932 56.400 0.013 0.000 0.823 89 E CB -0.021 29.682 29.700 0.005 0.000 0.791 89 E HN 0.173 nan 8.360 nan 0.000 0.459 90 I N 1.632 122.207 120.570 0.008 0.000 2.561 90 I HA -0.264 3.905 4.170 -0.001 0.000 0.263 90 I C 1.857 177.980 176.117 0.010 0.000 1.171 90 I CA 0.843 62.146 61.300 0.005 0.000 1.430 90 I CB -0.545 37.457 38.000 0.003 0.000 1.105 90 I HN 0.236 nan 8.210 nan 0.000 0.453 91 L N -0.543 120.693 121.223 0.022 0.000 2.522 91 L HA -0.112 4.227 4.340 -0.001 0.000 0.157 91 L C 2.405 179.292 176.870 0.029 0.000 1.397 91 L CA 1.543 56.406 54.840 0.039 0.000 2.938 91 L CB -0.546 41.558 42.059 0.075 0.000 2.913 91 L HN 0.302 nan 8.230 nan 0.000 0.949 92 T N -1.497 113.083 114.554 0.044 0.000 3.052 92 T HA 0.258 4.607 4.350 -0.001 0.000 0.270 92 T C 0.611 175.303 174.700 -0.013 0.000 1.147 92 T CA 0.522 62.620 62.100 -0.003 0.000 1.089 92 T CB -0.850 68.006 68.868 -0.020 0.000 0.875 92 T HN 0.893 nan 8.240 nan 0.000 0.541 93 G N 0.994 109.795 108.800 0.001 0.000 2.334 93 G HA2 0.176 4.135 3.960 -0.001 0.000 0.315 93 G HA3 0.176 4.135 3.960 -0.001 0.000 0.315 93 G C -0.247 174.656 174.900 0.004 0.000 1.284 93 G CA -0.597 44.501 45.100 -0.003 0.000 0.985 93 G HN 0.472 nan 8.290 nan 0.000 0.504 94 R N -0.337 120.164 120.500 0.001 0.000 1.419 94 R HA 0.543 4.882 4.340 -0.001 0.000 0.062 94 R C 1.624 177.928 176.300 0.006 0.000 0.448 94 R CA 0.888 56.990 56.100 0.003 0.000 2.080 94 R CB -0.602 29.698 30.300 -0.000 0.000 0.473 94 R HN 2.483 nan 8.270 nan 0.000 0.770 95 A N -1.676 121.147 122.820 0.004 0.000 3.410 95 A HA -0.074 4.245 4.320 -0.001 0.000 0.253 95 A C -1.860 175.729 177.584 0.008 0.000 1.178 95 A CA 0.383 52.423 52.037 0.006 0.000 1.334 95 A CB -2.615 16.389 19.000 0.007 0.000 1.097 95 A HN 0.673 nan 8.150 nan 0.000 0.921 96 P HA 0.297 nan 4.420 nan 0.000 0.268 96 P C -0.050 177.252 177.300 0.003 0.000 1.282 96 P CA 0.982 64.086 63.100 0.007 0.000 0.880 96 P CB 0.302 32.005 31.700 0.005 0.000 0.971 97 D N 3.296 123.698 120.400 0.004 0.000 2.648 97 D HA 0.018 4.657 4.640 -0.001 0.000 0.261 97 D C 0.369 176.670 176.300 0.001 0.000 1.261 97 D CA 0.334 54.335 54.000 0.002 0.000 1.011 97 D CB -0.255 40.547 40.800 0.003 0.000 1.092 97 D HN 0.323 nan 8.370 nan 0.000 0.417 98 N N 0.014 118.715 118.700 0.002 0.000 2.324 98 N HA 0.107 4.846 4.740 -0.001 0.000 0.285 98 N C 0.106 175.617 175.510 0.001 0.000 1.076 98 N CA -0.569 52.481 53.050 0.000 0.000 0.864 98 N CB 2.066 40.552 38.487 -0.001 0.000 1.632 98 N HN 0.121 nan 8.380 nan 0.000 0.478 99 L N 0.788 122.010 121.223 -0.001 0.000 2.447 99 L HA -0.057 4.282 4.340 -0.001 0.000 0.225 99 L C 1.802 178.673 176.870 0.000 0.000 1.148 99 L CA 1.015 55.854 54.840 -0.001 0.000 0.808 99 L CB -0.297 41.759 42.059 -0.005 0.000 0.928 99 L HN 0.528 nan 8.230 nan 0.000 0.448 100 L N -1.024 120.199 121.223 0.001 0.000 2.269 100 L HA -0.006 4.333 4.340 -0.001 0.000 0.200 100 L C 2.106 178.979 176.870 0.004 0.000 1.069 100 L CA 0.685 55.526 54.840 0.002 0.000 0.804 100 L CB -0.270 41.789 42.059 -0.000 0.000 0.987 100 L HN 0.234 nan 8.230 nan 0.000 0.468 101 N N 0.205 118.908 118.700 0.005 0.000 2.457 101 N HA -0.093 4.646 4.740 -0.001 0.000 0.180 101 N C 0.655 176.171 175.510 0.010 0.000 1.050 101 N CA 0.019 53.073 53.050 0.007 0.000 0.906 101 N CB 0.024 38.514 38.487 0.005 0.000 0.968 101 N HN -0.049 nan 8.380 nan 0.000 0.445 102 L N 2.124 123.354 121.223 0.011 0.000 2.605 102 L HA -0.076 4.264 4.340 -0.001 0.000 0.296 102 L C 0.347 177.232 176.870 0.025 0.000 1.255 102 L CA 0.113 54.964 54.840 0.018 0.000 0.879 102 L CB -0.054 42.015 42.059 0.016 0.000 1.124 102 L HN 0.356 nan 8.230 nan 0.000 0.507 103 D N 3.332 123.753 120.400 0.036 0.000 2.319 103 D HA -0.112 4.528 4.640 -0.001 0.000 0.235 103 D C 0.787 177.124 176.300 0.062 0.000 1.304 103 D CA 0.598 54.629 54.000 0.051 0.000 0.894 103 D CB 0.251 41.090 40.800 0.065 0.000 1.183 103 D HN 0.748 nan 8.370 nan 0.000 0.472 104 E N -0.386 119.860 120.200 0.078 0.000 2.072 104 E HA -0.160 4.190 4.350 -0.001 0.000 0.190 104 E C 2.154 178.822 176.600 0.113 0.000 0.982 104 E CA 0.467 56.916 56.400 0.080 0.000 0.803 104 E CB -0.532 29.215 29.700 0.079 0.000 0.755 104 E HN 0.512 nan 8.360 nan 0.000 0.453 105 F N 2.381 122.330 119.950 -0.002 0.000 2.171 105 F HA -0.170 4.355 4.527 -0.003 0.000 0.300 105 F C 2.393 178.191 175.800 -0.003 0.000 1.090 105 F CA 1.375 59.373 58.000 -0.003 0.000 1.293 105 F CB 0.117 39.114 39.000 -0.005 0.000 1.013 105 F HN -0.093 nan 8.300 nan 0.000 0.486 106 S N 0.069 115.832 115.700 0.105 0.000 2.382 106 S HA -0.185 4.284 4.470 -0.001 0.000 0.228 106 S C 2.222 176.794 174.600 -0.047 0.000 1.027 106 S CA 0.919 59.130 58.200 0.019 0.000 0.991 106 S CB -0.638 62.591 63.200 0.049 0.000 0.823 106 S HN 0.510 nan 8.310 nan 0.000 0.469 107 A N 0.937 123.738 122.820 -0.032 0.000 1.845 107 A HA -0.092 4.227 4.320 -0.001 0.000 0.215 107 A C 2.279 179.815 177.584 -0.081 0.000 1.195 107 A CA 1.972 53.985 52.037 -0.040 0.000 0.616 107 A CB -1.312 17.677 19.000 -0.017 0.000 0.832 107 A HN 0.471 nan 8.150 nan 0.000 0.443 108 S N -0.650 114.979 115.700 -0.119 0.000 2.419 108 S HA -0.041 4.428 4.470 -0.001 0.000 0.235 108 S C 2.008 176.478 174.600 -0.217 0.000 1.019 108 S CA 1.513 59.618 58.200 -0.158 0.000 0.982 108 S CB -0.438 62.652 63.200 -0.183 0.000 0.789 108 S HN 0.780 nan 8.310 nan 0.000 0.490 109 A N 0.856 123.505 122.820 -0.284 0.000 1.897 109 A HA 0.132 4.451 4.320 -0.001 0.000 0.215 109 A C 1.970 179.475 177.584 -0.131 0.000 1.181 109 A CA 0.982 52.863 52.037 -0.261 0.000 0.620 109 A CB -0.628 18.200 19.000 -0.286 0.000 0.821 109 A HN 0.491 nan 8.150 nan 0.000 0.443 110 L N -0.017 121.149 121.223 -0.096 0.000 2.083 110 L HA -0.092 4.247 4.340 -0.001 0.000 0.209 110 L C 2.559 179.401 176.870 -0.047 0.000 1.083 110 L CA 1.628 56.434 54.840 -0.057 0.000 0.752 110 L CB -0.797 41.238 42.059 -0.041 0.000 0.899 110 L HN 0.343 nan 8.230 nan 0.000 0.433 111 R N -1.091 119.377 120.500 -0.053 0.000 2.092 111 R HA -0.140 4.199 4.340 -0.001 0.000 0.231 111 R C 2.111 178.390 176.300 -0.036 0.000 1.119 111 R CA 0.767 56.845 56.100 -0.038 0.000 0.970 111 R CB -0.143 30.134 30.300 -0.039 0.000 0.864 111 R HN 0.277 nan 8.270 nan 0.000 0.440 112 E N 1.101 121.270 120.200 -0.051 0.000 2.031 112 E HA -0.138 4.211 4.350 -0.001 0.000 0.193 112 E C 1.974 178.560 176.600 -0.022 0.000 0.994 112 E CA 1.199 57.576 56.400 -0.039 0.000 0.800 112 E CB -0.193 29.475 29.700 -0.054 0.000 0.752 112 E HN 0.284 nan 8.360 nan 0.000 0.447 113 I N 0.225 120.779 120.570 -0.027 0.000 2.264 113 I HA -0.240 3.930 4.170 -0.001 0.000 0.248 113 I C 2.375 178.484 176.117 -0.013 0.000 1.111 113 I CA 1.333 62.623 61.300 -0.016 0.000 1.382 113 I CB -0.586 37.401 38.000 -0.022 0.000 1.060 113 I HN 0.133 nan 8.210 nan 0.000 0.418 114 G N 0.692 109.483 108.800 -0.016 0.000 2.402 114 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.216 114 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.216 114 G C 1.392 176.291 174.900 -0.003 0.000 1.162 114 G CA 1.129 46.223 45.100 -0.009 0.000 0.777 114 G HN 0.367 nan 8.290 nan 0.000 0.539 115 N N 0.279 118.976 118.700 -0.004 0.000 2.188 115 N HA -0.005 4.734 4.740 -0.001 0.000 0.184 115 N C 2.128 177.644 175.510 0.010 0.000 1.018 115 N CA 0.840 53.891 53.050 0.002 0.000 0.858 115 N CB -0.175 38.310 38.487 -0.004 0.000 0.989 115 N HN 0.402 nan 8.380 nan 0.000 0.426 116 I N -0.080 120.495 120.570 0.008 0.000 2.110 116 I HA -0.254 3.915 4.170 -0.001 0.000 0.236 116 I C 2.083 178.214 176.117 0.024 0.000 1.068 116 I CA 0.905 62.214 61.300 0.016 0.000 1.333 116 I CB -0.270 37.740 38.000 0.015 0.000 1.054 116 I HN 0.223 nan 8.210 nan 0.000 0.402 117 M N -0.014 119.595 119.600 0.015 0.000 2.108 117 M HA -0.246 4.233 4.480 -0.001 0.000 0.261 117 M C 2.517 178.840 176.300 0.039 0.000 1.066 117 M CA 1.810 57.118 55.300 0.013 0.000 1.107 117 M CB -1.486 31.104 32.600 -0.017 0.000 1.356 117 M HN 0.436 nan 8.290 nan 0.000 0.406 118 C N -0.391 118.930 119.300 0.035 0.000 2.518 118 C HA 0.021 4.480 4.460 -0.001 0.000 0.279 118 C C 2.933 177.983 174.990 0.099 0.000 1.279 118 C CA 0.854 59.912 59.018 0.066 0.000 1.703 118 C CB -1.671 26.089 27.740 0.034 0.000 2.072 118 C HN 0.688 nan 8.230 nan 0.000 0.487 119 G N 0.892 109.726 108.800 0.055 0.000 2.440 119 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.218 119 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.218 119 G C 1.726 176.652 174.900 0.042 0.000 1.154 119 G CA 1.986 47.109 45.100 0.040 0.000 0.767 119 G HN 0.614 nan 8.290 nan 0.000 0.552 120 T N -2.576 112.011 114.554 0.055 0.000 2.995 120 T HA -0.102 4.247 4.350 -0.001 0.000 0.269 120 T C 2.082 176.823 174.700 0.070 0.000 1.091 120 T CA 1.248 63.377 62.100 0.049 0.000 1.128 120 T CB -0.316 68.580 68.868 0.047 0.000 0.891 120 T HN 0.311 nan 8.240 nan 0.000 0.492 121 Y N 2.107 122.402 120.300 -0.009 0.000 2.184 121 Y HA 0.087 4.636 4.550 -0.001 0.000 0.290 121 Y C 2.266 178.168 175.900 0.004 0.000 1.129 121 Y CA 0.555 58.648 58.100 -0.011 0.000 1.144 121 Y CB -0.588 37.858 38.460 -0.024 0.000 0.995 121 Y HN 0.068 nan 8.280 nan 0.000 0.513 122 V N -0.373 119.454 119.914 -0.144 0.000 2.295 122 V HA -0.306 3.813 4.120 -0.001 0.000 0.246 122 V C 2.444 178.456 176.094 -0.137 0.000 1.049 122 V CA 2.237 64.427 62.300 -0.183 0.000 1.024 122 V CB -1.060 30.740 31.823 -0.038 0.000 0.648 122 V HN 0.416 nan 8.190 nan 0.000 0.447 123 S N -0.080 115.579 115.700 -0.069 0.000 2.419 123 S HA -0.160 4.309 4.470 -0.001 0.000 0.235 123 S C 2.100 176.677 174.600 -0.038 0.000 1.019 123 S CA 1.384 59.564 58.200 -0.034 0.000 0.982 123 S CB -0.368 62.826 63.200 -0.011 0.000 0.789 123 S HN 0.669 nan 8.310 nan 0.000 0.490 124 A N 1.114 123.883 122.820 -0.085 0.000 1.874 124 A HA 0.142 4.461 4.320 -0.001 0.000 0.214 124 A C 2.075 179.612 177.584 -0.078 0.000 1.189 124 A CA 0.930 52.929 52.037 -0.064 0.000 0.615 124 A CB -0.708 18.243 19.000 -0.082 0.000 0.830 124 A HN 0.427 nan 8.150 nan 0.000 0.443 125 L N -0.279 120.791 121.223 -0.255 0.000 2.131 125 L HA -0.078 4.262 4.340 -0.001 0.000 0.210 125 L C 2.543 179.410 176.870 -0.005 0.000 1.092 125 L CA 1.787 56.515 54.840 -0.187 0.000 0.759 125 L CB -0.420 41.415 42.059 -0.373 0.000 0.903 125 L HN 0.385 nan 8.230 nan 0.000 0.435 126 A N -0.076 122.743 122.820 -0.002 0.000 1.821 126 A HA -0.244 4.075 4.320 -0.001 0.000 0.215 126 A C 1.949 179.565 177.584 0.054 0.000 1.216 126 A CA 1.892 53.974 52.037 0.076 0.000 0.615 126 A CB -1.209 17.822 19.000 0.051 0.000 0.862 126 A HN 0.482 nan 8.150 nan 0.000 0.450 127 D N -1.028 119.396 120.400 0.041 0.000 2.157 127 D HA -0.196 4.443 4.640 -0.001 0.000 0.191 127 D C 1.592 177.898 176.300 0.010 0.000 1.004 127 D CA 1.600 55.615 54.000 0.024 0.000 0.854 127 D CB -0.531 40.288 40.800 0.032 0.000 0.936 127 D HN 0.432 nan 8.370 nan 0.000 0.446 128 F N 0.347 120.254 119.950 -0.073 0.000 2.216 128 F HA -0.066 4.461 4.527 -0.001 0.000 0.300 128 F C 2.064 177.794 175.800 -0.115 0.000 1.085 128 F CA 1.004 58.957 58.000 -0.078 0.000 1.326 128 F CB 0.158 39.120 39.000 -0.065 0.000 1.027 128 F HN -0.057 nan 8.300 nan 0.000 0.497 129 L N -1.651 119.561 121.223 -0.018 0.000 2.408 129 L HA 0.280 4.620 4.340 -0.001 0.000 0.215 129 L C 1.683 178.316 176.870 -0.395 0.000 1.081 129 L CA 0.792 55.490 54.840 -0.235 0.000 0.840 129 L CB -0.330 41.512 42.059 -0.362 0.000 1.002 129 L HN 0.267 nan 8.230 nan 0.000 0.468 130 G N -0.217 108.427 108.800 -0.260 0.000 2.138 130 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.193 130 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.193 130 G C 0.065 174.941 174.900 -0.041 0.000 0.998 130 G CA -0.558 44.438 45.100 -0.173 0.000 0.668 130 G HN 0.157 nan 8.290 nan 0.000 0.516 131 F N -0.067 119.888 119.950 0.009 0.000 2.410 131 F HA 0.711 5.237 4.527 -0.002 0.000 0.324 131 F C 0.863 176.662 175.800 -0.001 0.000 1.093 131 F CA -0.998 57.008 58.000 0.010 0.000 1.028 131 F CB 1.341 40.350 39.000 0.016 0.000 1.309 131 F HN -0.189 nan 8.300 nan 0.000 0.499 132 K N 2.903 123.432 120.400 0.216 0.000 2.604 132 K HA 0.459 4.778 4.320 -0.001 0.000 0.247 132 K C -1.475 175.144 176.600 0.032 0.000 0.956 132 K CA -0.122 56.220 56.287 0.091 0.000 0.896 132 K CB 0.915 33.452 32.500 0.061 0.000 1.131 132 K HN 0.576 nan 8.250 nan 0.000 0.440 133 I N 2.138 122.721 120.570 0.021 0.000 2.562 133 I HA 0.324 4.493 4.170 -0.001 0.000 0.301 133 I C -0.124 175.979 176.117 -0.023 0.000 1.003 133 I CA -0.834 60.452 61.300 -0.024 0.000 1.127 133 I CB 1.904 39.887 38.000 -0.029 0.000 1.304 133 I HN 0.397 nan 8.210 nan 0.000 0.446 134 D N 2.149 122.526 120.400 -0.038 0.000 2.350 134 D HA 0.516 5.156 4.640 -0.001 0.000 0.238 134 D C -0.714 175.566 176.300 -0.033 0.000 0.989 134 D CA -0.147 53.836 54.000 -0.029 0.000 0.921 134 D CB 2.351 43.134 40.800 -0.028 0.000 1.297 134 D HN 0.549 nan 8.370 nan 0.000 0.490 135 T N -0.984 113.557 114.554 -0.022 0.000 2.906 135 T HA 0.551 4.900 4.350 -0.001 0.000 0.302 135 T C 0.265 174.955 174.700 -0.016 0.000 1.002 135 T CA -0.830 61.258 62.100 -0.019 0.000 0.988 135 T CB 0.210 69.072 68.868 -0.010 0.000 0.972 135 T HN 0.157 nan 8.240 nan 0.000 0.447 136 L N 3.447 124.659 121.223 -0.019 0.000 2.472 136 L HA 0.408 4.747 4.340 -0.001 0.000 0.260 136 L C -1.648 175.216 176.870 -0.011 0.000 1.209 136 L CA -2.212 52.619 54.840 -0.015 0.000 0.817 136 L CB -0.215 41.833 42.059 -0.018 0.000 1.106 136 L HN 0.422 nan 8.230 nan 0.000 0.479 137 P HA 0.048 nan 4.420 nan 0.000 0.261 137 P C -2.448 174.848 177.300 -0.007 0.000 1.183 137 P CA -0.714 62.381 63.100 -0.007 0.000 0.761 137 P CB -0.280 31.416 31.700 -0.007 0.000 0.785 138 P HA 0.086 nan 4.420 nan 0.000 0.275 138 P C -0.538 176.759 177.300 -0.004 0.000 1.227 138 P CA 0.088 63.186 63.100 -0.004 0.000 0.781 138 P CB 0.836 32.533 31.700 -0.005 0.000 0.906 139 Q N 2.637 122.438 119.800 0.000 0.000 2.312 139 Q HA 0.497 4.836 4.340 -0.001 0.000 0.263 139 Q C -1.030 174.973 176.000 0.005 0.000 0.995 139 Q CA -1.097 54.707 55.803 0.002 0.000 0.853 139 Q CB 2.053 30.794 28.738 0.005 0.000 1.300 139 Q HN 0.396 nan 8.270 nan 0.000 0.448 140 L N 2.868 124.092 121.223 0.001 0.000 2.325 140 L HA 0.679 5.018 4.340 -0.001 0.000 0.279 140 L C -1.225 175.649 176.870 0.007 0.000 1.054 140 L CA -0.664 54.178 54.840 0.002 0.000 0.804 140 L CB 1.709 43.764 42.059 -0.008 0.000 1.200 140 L HN 0.676 nan 8.230 nan 0.000 0.436 141 V N 6.515 126.435 119.914 0.011 0.000 2.711 141 V HA 0.468 4.588 4.120 -0.001 0.000 0.304 141 V C -0.874 175.223 176.094 0.006 0.000 1.097 141 V CA -0.407 61.900 62.300 0.012 0.000 0.906 141 V CB 2.185 34.022 31.823 0.022 0.000 1.015 141 V HN 0.691 nan 8.190 nan 0.000 0.427 142 I N 6.971 127.541 120.570 -0.001 0.000 2.382 142 I HA 0.686 4.855 4.170 -0.001 0.000 0.285 142 I C -0.320 175.790 176.117 -0.011 0.000 1.007 142 I CA 0.034 61.329 61.300 -0.007 0.000 1.142 142 I CB 1.469 39.464 38.000 -0.008 0.000 1.289 142 I HN 0.665 nan 8.210 nan 0.000 0.453 143 D N 4.608 124.996 120.400 -0.020 0.000 3.213 143 D HA 0.291 4.931 4.640 -0.001 0.000 0.357 143 D C -0.963 175.310 176.300 -0.046 0.000 1.446 143 D CA -0.557 53.428 54.000 -0.026 0.000 0.893 143 D CB 1.387 42.176 40.800 -0.018 0.000 1.466 143 D HN 0.200 nan 8.370 nan 0.000 0.541 144 M N 1.993 121.562 119.600 -0.052 0.000 2.246 144 M HA 0.147 4.626 4.480 -0.001 0.000 0.350 144 M C 1.787 178.003 176.300 -0.141 0.000 1.406 144 M CA 0.160 55.414 55.300 -0.077 0.000 1.089 144 M CB 0.802 33.365 32.600 -0.061 0.000 1.782 144 M HN 0.429 nan 8.290 nan 0.000 0.457 145 I N 2.527 122.979 120.570 -0.196 0.000 2.145 145 I HA -0.373 3.796 4.170 -0.001 0.000 0.244 145 I C 2.377 178.096 176.117 -0.664 0.000 1.075 145 I CA 2.402 63.457 61.300 -0.408 0.000 1.332 145 I CB 0.192 37.978 38.000 -0.356 0.000 1.033 145 I HN 0.938 nan 8.210 nan 0.000 0.410 146 S N 1.459 116.931 115.700 -0.381 0.000 2.343 146 S HA -0.184 4.285 4.470 -0.001 0.000 0.219 146 S C 2.302 176.849 174.600 -0.088 0.000 1.033 146 S CA 1.002 59.066 58.200 -0.227 0.000 1.014 146 S CB -1.140 62.008 63.200 -0.087 0.000 0.915 146 S HN 0.582 nan 8.310 nan 0.000 0.435 147 A N 2.429 125.210 122.820 -0.066 0.000 1.896 147 A HA -0.115 4.205 4.320 -0.001 0.000 0.220 147 A C 2.295 179.897 177.584 0.030 0.000 1.206 147 A CA 1.998 54.029 52.037 -0.009 0.000 0.647 147 A CB -1.216 17.773 19.000 -0.019 0.000 0.828 147 A HN 0.622 nan 8.150 nan 0.000 0.455 148 I N -1.568 119.004 120.570 0.003 0.000 2.423 148 I HA -0.261 3.908 4.170 -0.001 0.000 0.254 148 I C 2.247 178.532 176.117 0.280 0.000 1.151 148 I CA 1.268 62.623 61.300 0.091 0.000 1.421 148 I CB -0.388 37.646 38.000 0.056 0.000 1.079 148 I HN 0.404 nan 8.210 nan 0.000 0.431 149 F N 0.422 120.394 119.950 0.037 0.000 2.293 149 F HA -0.091 4.435 4.527 -0.001 0.000 0.297 149 F C 2.634 178.446 175.800 0.020 0.000 1.089 149 F CA 0.309 58.330 58.000 0.035 0.000 1.377 149 F CB -0.116 38.901 39.000 0.030 0.000 1.051 149 F HN 0.062 nan 8.300 nan 0.000 0.511 150 A N 0.061 123.005 122.820 0.208 0.000 1.874 150 A HA -0.117 4.202 4.320 -0.001 0.000 0.214 150 A C 1.861 179.495 177.584 0.083 0.000 1.189 150 A CA 0.984 53.088 52.037 0.111 0.000 0.615 150 A CB -0.516 18.529 19.000 0.074 0.000 0.830 150 A HN 0.148 nan 8.150 nan 0.000 0.443 151 E N -0.145 120.104 120.200 0.081 0.000 2.515 151 E HA 0.003 4.352 4.350 -0.001 0.000 0.201 151 E C 1.523 178.160 176.600 0.063 0.000 1.071 151 E CA 0.780 57.216 56.400 0.060 0.000 0.880 151 E CB -0.055 29.675 29.700 0.051 0.000 0.828 151 E HN 0.587 nan 8.360 nan 0.000 0.540 152 A N 0.342 123.213 122.820 0.085 0.000 2.259 152 A HA 0.070 4.389 4.320 -0.001 0.000 0.213 152 A C 1.310 178.915 177.584 0.036 0.000 1.209 152 A CA -0.146 51.930 52.037 0.066 0.000 0.910 152 A CB 0.531 19.590 19.000 0.098 0.000 0.946 152 A HN 0.052 nan 8.150 nan 0.000 0.497 153 S N 0.839 116.565 115.700 0.043 0.000 2.494 153 S HA 0.610 5.079 4.470 -0.001 0.000 0.312 153 S C -0.325 174.285 174.600 0.017 0.000 1.121 153 S CA -0.217 57.995 58.200 0.020 0.000 1.068 153 S CB -0.612 62.606 63.200 0.029 0.000 1.141 153 S HN 0.434 nan 8.310 nan 0.000 0.527 164 Q N 0.928 120.708 119.800 -0.034 0.000 2.271 164 Q HA 0.488 4.827 4.340 -0.001 0.000 0.268 164 Q C -0.671 175.307 176.000 -0.035 0.000 1.021 164 Q CA -0.658 55.128 55.803 -0.028 0.000 0.802 164 Q CB 2.916 31.652 28.738 -0.004 0.000 1.282 164 Q HN 0.429 nan 8.270 nan 0.000 0.431 165 I N -0.554 119.998 120.570 -0.030 0.000 2.315 165 I HA 0.390 4.560 4.170 -0.001 0.000 0.291 165 I C -0.051 176.094 176.117 0.047 0.000 1.006 165 I CA -0.982 60.312 61.300 -0.010 0.000 1.265 165 I CB 0.993 38.976 38.000 -0.029 0.000 1.387 165 I HN 0.189 nan 8.210 nan 0.000 0.475 166 V N 7.313 127.252 119.914 0.042 0.000 2.420 166 V HA -0.043 4.076 4.120 -0.001 0.000 0.274 166 V C -0.014 176.131 176.094 0.085 0.000 1.003 166 V CA 0.571 62.921 62.300 0.083 0.000 1.092 166 V CB -0.689 31.188 31.823 0.091 0.000 1.002 166 V HN 0.528 nan 8.190 nan 0.000 0.473 167 F N 5.663 125.570 119.950 -0.072 0.000 2.410 167 F HA 0.574 5.100 4.527 -0.002 0.000 0.349 167 F C 0.032 175.777 175.800 -0.091 0.000 1.117 167 F CA -0.327 57.608 58.000 -0.109 0.000 1.104 167 F CB 1.453 40.374 39.000 -0.132 0.000 1.122 167 F HN 0.219 nan 8.300 nan 0.000 0.483 168 V N 5.625 125.287 119.914 -0.421 0.000 2.444 168 V HA 0.254 4.373 4.120 -0.001 0.000 0.294 168 V C -0.819 175.090 176.094 -0.307 0.000 1.022 168 V CA -0.930 61.187 62.300 -0.306 0.000 0.850 168 V CB 1.673 33.236 31.823 -0.433 0.000 0.992 168 V HN 0.683 nan 8.190 nan 0.000 0.426 169 E N 2.669 122.814 120.200 -0.092 0.000 2.014 169 E HA 0.435 4.785 4.350 -0.001 0.000 0.275 169 E C -0.138 176.453 176.600 -0.016 0.000 0.997 169 E CA -0.556 55.858 56.400 0.024 0.000 0.804 169 E CB 0.882 30.688 29.700 0.175 0.000 1.090 169 E HN 0.652 nan 8.360 nan 0.000 0.401 170 T N 1.524 116.044 114.554 -0.057 0.000 2.856 170 T HA 0.417 4.766 4.350 -0.001 0.000 0.292 170 T C -0.117 174.559 174.700 -0.040 0.000 0.980 170 T CA -0.887 61.180 62.100 -0.056 0.000 1.091 170 T CB 0.726 69.547 68.868 -0.078 0.000 0.936 170 T HN 0.249 nan 8.240 nan 0.000 0.503 171 L N 3.415 124.622 121.223 -0.026 0.000 2.316 171 L HA 0.526 4.865 4.340 -0.001 0.000 0.280 171 L C -0.163 176.695 176.870 -0.020 0.000 1.006 171 L CA -0.585 54.242 54.840 -0.022 0.000 0.836 171 L CB 1.163 43.218 42.059 -0.007 0.000 1.221 171 L HN 0.745 nan 8.230 nan 0.000 0.418 172 L N 3.863 125.071 121.223 -0.026 0.000 2.375 172 L HA 0.650 4.989 4.340 -0.001 0.000 0.268 172 L C -0.383 176.478 176.870 -0.014 0.000 1.058 172 L CA -0.408 54.421 54.840 -0.019 0.000 0.803 172 L CB 1.084 43.128 42.059 -0.025 0.000 1.212 172 L HN 0.686 nan 8.230 nan 0.000 0.451 173 K N 3.246 123.641 120.400 -0.008 0.000 2.635 173 K HA 0.364 4.683 4.320 -0.001 0.000 0.266 173 K C -1.726 174.873 176.600 -0.002 0.000 1.033 173 K CA -0.614 55.670 56.287 -0.005 0.000 0.919 173 K CB 1.466 33.964 32.500 -0.003 0.000 1.289 173 K HN 0.486 nan 8.250 nan 0.000 0.463 181 L N -0.340 120.872 121.223 -0.020 0.000 2.332 181 L HA 0.767 5.106 4.340 -0.001 0.000 0.269 181 L C 0.013 176.856 176.870 -0.045 0.000 1.016 181 L CA -0.485 54.335 54.840 -0.034 0.000 0.809 181 L CB 1.876 43.911 42.059 -0.040 0.000 1.280 181 L HN 0.374 nan 8.230 nan 0.000 0.447 182 T N -0.068 114.442 114.554 -0.073 0.000 2.876 182 T HA 0.578 4.927 4.350 -0.001 0.000 0.289 182 T C -0.704 173.864 174.700 -0.220 0.000 1.014 182 T CA -0.541 61.498 62.100 -0.102 0.000 0.986 182 T CB 1.889 70.721 68.868 -0.060 0.000 1.021 182 T HN 0.522 nan 8.240 nan 0.000 0.458 183 S N 0.802 116.366 115.700 -0.227 0.000 2.595 183 S HA 0.666 5.135 4.470 -0.001 0.000 0.281 183 S C -1.524 172.932 174.600 -0.241 0.000 1.117 183 S CA -0.778 57.237 58.200 -0.310 0.000 0.873 183 S CB 1.156 64.258 63.200 -0.163 0.000 1.108 183 S HN 0.623 nan 8.310 nan 0.000 0.477 184 Y N 0.989 121.246 120.300 -0.071 0.000 2.457 184 Y HA 0.699 5.249 4.550 -0.000 0.000 0.333 184 Y C 0.010 175.694 175.900 -0.360 0.000 1.119 184 Y CA -1.134 56.819 58.100 -0.244 0.000 1.143 184 Y CB 1.607 40.041 38.460 -0.044 0.000 1.230 184 Y HN 0.501 nan 8.280 nan 0.000 0.469 185 M N 4.859 124.166 119.600 -0.489 0.000 2.134 185 M HA 0.331 4.811 4.480 -0.001 0.000 0.249 185 M C -1.726 174.214 176.300 -0.600 0.000 0.955 185 M CA -0.448 54.591 55.300 -0.435 0.000 1.037 185 M CB 0.845 33.208 32.600 -0.394 0.000 2.110 185 M HN 0.624 nan 8.290 nan 0.000 0.449 186 M N 2.874 122.214 119.600 -0.433 0.000 2.129 186 M HA 0.506 4.985 4.480 -0.001 0.000 0.348 186 M C -0.862 175.369 176.300 -0.115 0.000 1.116 186 M CA -0.529 54.627 55.300 -0.240 0.000 1.022 186 M CB 1.609 34.197 32.600 -0.019 0.000 1.599 186 M HN 0.773 nan 8.290 nan 0.000 0.449 187 M N 5.390 124.951 119.600 -0.066 0.000 2.105 187 M HA 0.437 4.916 4.480 -0.001 0.000 0.350 187 M C -1.579 174.712 176.300 -0.015 0.000 1.308 187 M CA -0.152 55.146 55.300 -0.003 0.000 1.108 187 M CB 0.461 33.111 32.600 0.083 0.000 1.622 187 M HN 0.901 nan 8.290 nan 0.000 0.468 188 I N 8.911 129.464 120.570 -0.028 0.000 2.417 188 I HA 0.315 4.484 4.170 -0.001 0.000 0.283 188 I C -2.027 174.066 176.117 -0.039 0.000 1.121 188 I CA -1.838 59.441 61.300 -0.036 0.000 1.211 188 I CB 0.069 38.045 38.000 -0.040 0.000 1.492 188 I HN 0.483 nan 8.210 nan 0.000 0.522 189 P HA 0.139 nan 4.420 nan 0.000 0.272 189 P C -0.313 176.995 177.300 0.013 0.000 1.223 189 P CA -0.286 62.790 63.100 -0.040 0.000 0.784 189 P CB 1.191 32.885 31.700 -0.009 0.000 0.923 190 K N 2.162 122.590 120.400 0.046 0.000 2.143 190 K HA 0.154 4.473 4.320 -0.001 0.000 0.239 190 K C -1.793 174.928 176.600 0.202 0.000 1.048 190 K CA -1.237 55.145 56.287 0.158 0.000 0.867 190 K CB -0.655 31.997 32.500 0.254 0.000 1.088 190 K HN 0.464 nan 8.250 nan 0.000 0.510 191 P HA -0.073 nan 4.420 nan 0.000 0.267 191 P C 0.437 177.721 177.300 -0.026 0.000 1.205 191 P CA 0.708 63.830 63.100 0.037 0.000 0.765 191 P CB 0.660 32.367 31.700 0.013 0.000 0.828 192 G N 3.061 111.831 108.800 -0.051 0.000 2.267 192 G HA2 -0.368 3.591 3.960 -0.001 0.000 0.257 192 G HA3 -0.368 3.591 3.960 -0.001 0.000 0.257 192 G C 0.755 175.562 174.900 -0.155 0.000 0.998 192 G CA 0.182 45.207 45.100 -0.124 0.000 0.620 192 G HN 0.454 nan 8.290 nan 0.000 0.529 193 Y N -0.126 120.132 120.300 -0.069 0.000 2.314 193 Y HA 0.226 4.775 4.550 -0.001 0.000 0.293 193 Y C 2.738 178.574 175.900 -0.107 0.000 1.129 193 Y CA 1.466 59.514 58.100 -0.086 0.000 1.201 193 Y CB -0.290 38.115 38.460 -0.093 0.000 0.999 193 Y HN 0.367 nan 8.280 nan 0.000 0.541 194 L N -0.673 120.544 121.223 -0.011 0.000 2.056 194 L HA -0.117 4.222 4.340 -0.001 0.000 0.207 194 L C 2.038 178.715 176.870 -0.322 0.000 1.078 194 L CA 1.482 56.183 54.840 -0.230 0.000 0.749 194 L CB -0.886 40.996 42.059 -0.295 0.000 0.901 194 L HN 0.032 nan 8.230 nan 0.000 0.433 195 V N -0.189 119.644 119.914 -0.134 0.000 2.427 195 V HA -0.218 3.901 4.120 -0.001 0.000 0.248 195 V C 2.724 178.863 176.094 0.076 0.000 1.051 195 V CA 1.602 63.904 62.300 0.004 0.000 1.048 195 V CB -0.890 30.947 31.823 0.022 0.000 0.666 195 V HN 0.424 nan 8.190 nan 0.000 0.456 196 K N 0.385 120.810 120.400 0.041 0.000 2.063 196 K HA -0.126 4.193 4.320 -0.001 0.000 0.208 196 K C 2.019 178.776 176.600 0.263 0.000 1.048 196 K CA 1.723 58.073 56.287 0.105 0.000 0.928 196 K CB -0.363 32.151 32.500 0.025 0.000 0.713 196 K HN 0.465 nan 8.250 nan 0.000 0.442 197 I N -0.204 120.500 120.570 0.223 0.000 2.163 197 I HA -0.254 3.915 4.170 -0.001 0.000 0.240 197 I C 2.292 178.627 176.117 0.364 0.000 1.081 197 I CA 1.224 62.722 61.300 0.330 0.000 1.353 197 I CB -0.389 37.713 38.000 0.169 0.000 1.054 197 I HN 0.068 nan 8.210 nan 0.000 0.407 198 F N 0.694 120.726 119.950 0.137 0.000 2.250 198 F HA -0.216 4.310 4.527 -0.002 0.000 0.301 198 F C 2.675 178.521 175.800 0.076 0.000 1.077 198 F CA 0.288 58.342 58.000 0.091 0.000 1.348 198 F CB -0.123 38.919 39.000 0.071 0.000 1.040 198 F HN 0.156 nan 8.300 nan 0.000 0.509 199 E N 0.722 121.091 120.200 0.283 0.000 2.077 199 E HA -0.155 4.194 4.350 -0.001 0.000 0.193 199 E C 1.645 178.320 176.600 0.124 0.000 0.989 199 E CA 0.811 57.316 56.400 0.174 0.000 0.800 199 E CB -0.160 29.634 29.700 0.157 0.000 0.746 199 E HN 0.185 nan 8.360 nan 0.000 0.452 200 R N -0.127 120.447 120.500 0.123 0.000 2.535 200 R HA 0.095 4.434 4.340 -0.001 0.000 0.233 200 R C 0.877 177.186 176.300 0.015 0.000 1.202 200 R CA 0.185 56.284 56.100 -0.001 0.000 1.205 200 R CB -0.314 29.860 30.300 -0.209 0.000 1.153 200 R HN 0.253 nan 8.270 nan 0.000 0.512 201 M N -1.114 118.522 119.600 0.059 0.000 2.511 201 M HA 0.183 4.662 4.480 -0.001 0.000 0.387 201 M C 0.581 176.890 176.300 0.015 0.000 1.112 201 M CA -0.196 55.131 55.300 0.045 0.000 0.921 201 M CB 1.660 34.295 32.600 0.059 0.000 1.501 201 M HN -0.003 nan 8.290 nan 0.000 0.538 202 G N 1.351 110.160 108.800 0.015 0.000 2.390 202 G HA2 0.602 4.562 3.960 -0.001 0.000 0.270 202 G HA3 0.602 4.562 3.960 -0.001 0.000 0.270 202 G C -0.390 174.508 174.900 -0.004 0.000 1.211 202 G CA -0.285 44.818 45.100 0.004 0.000 0.842 202 G HN 0.190 nan 8.290 nan 0.000 0.519 203 I N 0.000 120.566 120.570 -0.007 0.000 2.984 203 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 203 I CA 0.000 61.295 61.300 -0.009 0.000 1.566 203 I CB 0.000 37.995 38.000 -0.008 0.000 1.214 203 I HN 0.000 nan 8.210 nan 0.000 0.494