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 3lfh_1_F DATA FIRST_RESID 3 DATA SEQUENCE EKFVLIITHG DFGKGLLSGA EVIIGKQENV HTVGLNLGDN IEVVRKEVEK DATA SEQUENCE IIKEKLQEDK EIIIVVDLFG GSPFNIALSM MKEYDVKVIT GINMPMLVEL DATA SEQUENCE LTSINVYDTT ELLENISKIG KDGIKVIEK 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.639 176.600 0.065 0.000 1.382 3 E CA 0.000 56.427 56.400 0.045 0.000 0.976 3 E CB 0.000 29.724 29.700 0.041 0.000 0.812 4 K N 1.840 122.286 120.400 0.077 0.000 2.156 4 K HA 0.740 5.060 4.320 -0.000 0.000 0.250 4 K C -0.796 175.898 176.600 0.158 0.000 0.955 4 K CA -0.844 55.502 56.287 0.098 0.000 0.855 4 K CB 1.768 34.307 32.500 0.065 0.000 1.101 4 K HN 0.432 nan 8.250 nan 0.000 0.434 5 F N 1.543 121.494 119.950 0.001 0.000 2.529 5 F HA 0.382 4.909 4.527 -0.000 0.000 0.320 5 F C -1.190 174.611 175.800 0.002 0.000 1.118 5 F CA -0.853 57.146 58.000 -0.002 0.000 0.915 5 F CB 1.337 40.328 39.000 -0.015 0.000 1.161 5 F HN 0.120 nan 8.300 nan 0.000 0.445 6 V N 7.143 126.633 119.914 -0.708 0.000 2.384 6 V HA 0.411 4.531 4.120 -0.000 0.000 0.287 6 V C -0.903 174.771 176.094 -0.699 0.000 1.020 6 V CA -0.726 61.278 62.300 -0.493 0.000 0.850 6 V CB 1.309 32.957 31.823 -0.293 0.000 0.987 6 V HN 0.647 nan 8.190 nan 0.000 0.436 7 L N 7.197 128.234 121.223 -0.309 0.000 2.287 7 L HA 0.632 4.972 4.340 -0.000 0.000 0.287 7 L C -0.466 176.353 176.870 -0.084 0.000 1.022 7 L CA 0.123 54.892 54.840 -0.118 0.000 0.814 7 L CB 1.087 43.218 42.059 0.120 0.000 1.217 7 L HN 0.532 nan 8.230 nan 0.000 0.420 8 I N 6.575 127.082 120.570 -0.104 0.000 2.321 8 I HA 0.398 4.567 4.170 -0.000 0.000 0.291 8 I C -0.511 175.558 176.117 -0.081 0.000 0.998 8 I CA -0.365 60.869 61.300 -0.111 0.000 1.227 8 I CB 1.091 38.986 38.000 -0.177 0.000 1.368 8 I HN 0.478 nan 8.210 nan 0.000 0.466 9 I N 5.935 126.475 120.570 -0.049 0.000 2.418 9 I HA 0.483 4.653 4.170 -0.000 0.000 0.287 9 I C 0.014 176.122 176.117 -0.015 0.000 1.008 9 I CA -0.314 60.967 61.300 -0.032 0.000 1.104 9 I CB 2.007 39.999 38.000 -0.014 0.000 1.264 9 I HN 0.611 nan 8.210 nan 0.000 0.438 10 T N 0.358 114.903 114.554 -0.015 0.000 2.812 10 T HA 0.480 4.830 4.350 -0.000 0.000 0.294 10 T C -0.580 174.137 174.700 0.028 0.000 1.159 10 T CA -0.936 61.209 62.100 0.075 0.000 1.008 10 T CB 1.287 70.247 68.868 0.154 0.000 1.289 10 T HN 0.451 nan 8.240 nan 0.000 0.514 11 H N 0.205 119.356 119.070 0.136 0.000 2.764 11 H HA 0.526 5.082 4.556 -0.000 0.000 0.341 11 H C 1.554 176.946 175.328 0.107 0.000 1.072 11 H CA 1.524 57.631 56.048 0.098 0.000 1.444 11 H CB 0.155 29.965 29.762 0.079 0.000 1.458 11 H HN 1.243 nan 8.280 nan 0.000 0.572 12 G N 2.776 111.679 108.800 0.171 0.000 2.581 12 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.291 12 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.291 12 G C 0.433 175.398 174.900 0.109 0.000 1.277 12 G CA 0.479 45.652 45.100 0.122 0.000 0.959 12 G HN 0.696 nan 8.290 nan 0.000 0.554 13 D N 0.237 120.702 120.400 0.108 0.000 2.325 13 D HA 0.211 4.851 4.640 -0.000 0.000 0.225 13 D C 1.681 178.067 176.300 0.144 0.000 1.096 13 D CA 0.162 54.214 54.000 0.086 0.000 0.844 13 D CB -0.061 40.777 40.800 0.063 0.000 0.925 13 D HN 0.281 nan 8.370 nan 0.000 0.513 14 F N 2.137 122.099 119.950 0.020 0.000 2.043 14 F HA -0.135 4.392 4.527 -0.000 0.000 0.297 14 F C 2.221 178.023 175.800 0.003 0.000 1.121 14 F CA 1.959 59.969 58.000 0.018 0.000 1.199 14 F CB -0.833 38.191 39.000 0.039 0.000 0.968 14 F HN 0.043 nan 8.300 nan 0.000 0.478 15 G N 0.140 108.756 108.800 -0.307 0.000 2.440 15 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.218 15 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.218 15 G C 1.863 176.617 174.900 -0.244 0.000 1.154 15 G CA 0.979 45.828 45.100 -0.419 0.000 0.767 15 G HN 0.435 nan 8.290 nan 0.000 0.552 16 K N 0.187 120.508 120.400 -0.132 0.000 2.032 16 K HA -0.064 4.255 4.320 -0.000 0.000 0.209 16 K C 2.692 179.255 176.600 -0.062 0.000 1.048 16 K CA 1.458 57.690 56.287 -0.092 0.000 0.927 16 K CB -0.608 31.860 32.500 -0.053 0.000 0.712 16 K HN 0.255 nan 8.250 nan 0.000 0.441 17 G N 1.391 110.184 108.800 -0.013 0.000 2.408 17 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.217 17 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.217 17 G C 1.410 176.318 174.900 0.013 0.000 1.150 17 G CA 0.633 45.750 45.100 0.029 0.000 0.776 17 G HN 0.281 nan 8.290 nan 0.000 0.542 18 L N 0.222 121.420 121.223 -0.041 0.000 2.012 18 L HA 0.004 4.344 4.340 -0.000 0.000 0.210 18 L C 2.552 179.371 176.870 -0.084 0.000 1.073 18 L CA 1.712 56.503 54.840 -0.082 0.000 0.748 18 L CB -0.601 41.257 42.059 -0.336 0.000 0.891 18 L HN 0.207 nan 8.230 nan 0.000 0.431 19 L N -1.001 120.152 121.223 -0.116 0.000 2.046 19 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 19 L C 2.756 179.594 176.870 -0.054 0.000 1.077 19 L CA 2.122 56.907 54.840 -0.092 0.000 0.747 19 L CB -1.093 40.899 42.059 -0.111 0.000 0.896 19 L HN 0.536 nan 8.230 nan 0.000 0.432 20 S N -0.435 115.239 115.700 -0.042 0.000 2.359 20 S HA -0.194 4.276 4.470 -0.000 0.000 0.223 20 S C 2.141 176.734 174.600 -0.011 0.000 1.039 20 S CA 1.687 59.874 58.200 -0.021 0.000 1.042 20 S CB -1.202 61.991 63.200 -0.011 0.000 0.915 20 S HN 0.623 nan 8.310 nan 0.000 0.439 21 G N 0.583 109.381 108.800 -0.003 0.000 2.422 21 G HA2 0.050 4.010 3.960 -0.000 0.000 0.218 21 G HA3 0.050 4.010 3.960 -0.000 0.000 0.218 21 G C 1.740 176.640 174.900 0.000 0.000 1.146 21 G CA 0.942 46.046 45.100 0.007 0.000 0.769 21 G HN 0.810 nan 8.290 nan 0.000 0.547 22 A N 0.832 123.646 122.820 -0.011 0.000 1.969 22 A HA 0.019 4.339 4.320 -0.000 0.000 0.218 22 A C 2.131 179.708 177.584 -0.012 0.000 1.169 22 A CA 1.766 53.795 52.037 -0.013 0.000 0.635 22 A CB -0.291 18.693 19.000 -0.027 0.000 0.810 22 A HN 0.465 nan 8.150 nan 0.000 0.445 23 E N -0.365 119.826 120.200 -0.015 0.000 2.274 23 E HA -0.052 4.298 4.350 -0.000 0.000 0.194 23 E C 1.778 178.375 176.600 -0.005 0.000 0.996 23 E CA 0.750 57.143 56.400 -0.011 0.000 0.840 23 E CB -0.148 29.543 29.700 -0.014 0.000 0.772 23 E HN 0.397 nan 8.360 nan 0.000 0.491 24 V N 1.292 121.205 119.914 -0.003 0.000 2.392 24 V HA -0.259 3.861 4.120 -0.000 0.000 0.249 24 V C 2.050 178.145 176.094 0.001 0.000 1.059 24 V CA 1.565 63.865 62.300 0.001 0.000 1.051 24 V CB -0.290 31.535 31.823 0.003 0.000 0.658 24 V HN 0.274 nan 8.190 nan 0.000 0.455 25 I N -0.254 120.316 120.570 0.001 0.000 2.400 25 I HA -0.041 4.129 4.170 -0.000 0.000 0.248 25 I C 1.878 177.996 176.117 0.001 0.000 1.109 25 I CA 1.546 62.847 61.300 0.002 0.000 1.425 25 I CB -0.005 37.996 38.000 0.003 0.000 1.094 25 I HN 0.329 nan 8.210 nan 0.000 0.425 26 I N -2.075 118.494 120.570 -0.001 0.000 4.154 26 I HA 0.566 4.736 4.170 -0.000 0.000 0.334 26 I C 0.691 176.808 176.117 -0.000 0.000 1.371 26 I CA -0.279 61.021 61.300 0.000 0.000 1.110 26 I CB 0.215 38.215 38.000 -0.001 0.000 1.085 26 I HN 0.153 nan 8.210 nan 0.000 0.398 27 G N 2.624 111.423 108.800 -0.001 0.000 2.730 27 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.686 27 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.686 27 G C -0.540 174.358 174.900 -0.003 0.000 1.343 27 G CA -0.342 44.758 45.100 -0.001 0.000 0.826 27 G HN 0.591 nan 8.290 nan 0.000 0.582 28 K N 0.746 121.145 120.400 -0.002 0.000 2.511 28 K HA 0.294 4.614 4.320 -0.000 0.000 0.280 28 K C 0.443 177.041 176.600 -0.002 0.000 1.008 28 K CA 0.765 57.051 56.287 -0.002 0.000 1.050 28 K CB 0.393 32.895 32.500 0.002 0.000 0.889 28 K HN 0.535 nan 8.250 nan 0.000 0.484 29 Q N 1.911 121.707 119.800 -0.007 0.000 2.301 29 Q HA 0.395 4.735 4.340 -0.000 0.000 0.267 29 Q C -0.228 175.773 176.000 0.001 0.000 1.035 29 Q CA -0.461 55.337 55.803 -0.008 0.000 0.856 29 Q CB 1.762 30.486 28.738 -0.023 0.000 1.337 29 Q HN 0.795 nan 8.270 nan 0.000 0.450 30 E N 0.387 120.593 120.200 0.011 0.000 2.259 30 E HA 0.455 4.804 4.350 -0.000 0.000 0.257 30 E C 0.017 176.637 176.600 0.033 0.000 0.998 30 E CA -0.663 55.757 56.400 0.033 0.000 0.866 30 E CB 0.290 30.015 29.700 0.042 0.000 1.220 30 E HN 0.640 nan 8.360 nan 0.000 0.415 31 N N -1.926 116.831 118.700 0.094 0.000 2.741 31 N HA -0.137 4.603 4.740 -0.000 0.000 0.250 31 N C -0.785 174.603 175.510 -0.202 0.000 1.115 31 N CA 1.133 54.261 53.050 0.131 0.000 0.724 31 N CB -1.850 36.716 38.487 0.131 0.000 1.090 31 N HN 0.580 nan 8.380 nan 0.000 0.558 32 V N -0.092 119.713 119.914 -0.182 0.000 2.709 32 V HA 0.514 4.634 4.120 -0.000 0.000 0.308 32 V C -0.155 175.850 176.094 -0.149 0.000 1.062 32 V CA -0.783 61.320 62.300 -0.328 0.000 0.901 32 V CB 2.443 34.149 31.823 -0.194 0.000 1.003 32 V HN 0.358 nan 8.190 nan 0.000 0.425 33 H N 1.843 120.724 119.070 -0.314 0.000 2.717 33 H HA 0.762 5.318 4.556 -0.000 0.000 0.366 33 H C -0.317 174.959 175.328 -0.087 0.000 1.132 33 H CA 0.017 56.024 56.048 -0.069 0.000 1.180 33 H CB 2.123 31.990 29.762 0.176 0.000 1.678 33 H HN 0.840 nan 8.280 nan 0.000 0.537 34 T N 1.609 115.832 114.554 -0.552 0.000 2.885 34 T HA 0.682 5.032 4.350 -0.000 0.000 0.285 34 T C -1.108 173.388 174.700 -0.341 0.000 1.019 34 T CA -0.789 61.105 62.100 -0.343 0.000 1.010 34 T CB 1.295 70.010 68.868 -0.256 0.000 1.022 34 T HN 0.307 nan 8.240 nan 0.000 0.466 35 V N 1.752 121.582 119.914 -0.140 0.000 2.577 35 V HA 0.775 4.894 4.120 -0.000 0.000 0.303 35 V C 0.458 176.524 176.094 -0.048 0.000 1.042 35 V CA -0.685 61.579 62.300 -0.060 0.000 0.872 35 V CB 1.873 33.709 31.823 0.022 0.000 0.998 35 V HN 1.302 nan 8.190 nan 0.000 0.423 36 G N 4.178 112.958 108.800 -0.033 0.000 2.470 36 G HA2 0.664 4.624 3.960 -0.000 0.000 0.320 36 G HA3 0.664 4.624 3.960 -0.000 0.000 0.320 36 G C -1.051 173.846 174.900 -0.006 0.000 1.245 36 G CA -0.598 44.495 45.100 -0.012 0.000 0.935 36 G HN 0.608 nan 8.290 nan 0.000 0.476 37 L N 3.170 124.382 121.223 -0.018 0.000 2.260 37 L HA 0.301 4.641 4.340 -0.000 0.000 0.289 37 L C -0.318 176.569 176.870 0.028 0.000 1.057 37 L CA -0.800 54.028 54.840 -0.021 0.000 0.811 37 L CB 0.721 42.721 42.059 -0.098 0.000 1.184 37 L HN 0.451 nan 8.230 nan 0.000 0.429 38 N N 4.179 122.898 118.700 0.032 0.000 2.472 38 N HA 0.451 5.191 4.740 -0.000 0.000 0.289 38 N C -0.389 175.149 175.510 0.045 0.000 1.156 38 N CA -0.700 52.377 53.050 0.046 0.000 0.940 38 N CB 2.022 40.530 38.487 0.034 0.000 1.200 38 N HN 0.392 nan 8.380 nan 0.000 0.511 39 L N 0.619 121.872 121.223 0.049 0.000 2.490 39 L HA 0.099 4.439 4.340 -0.000 0.000 0.274 39 L C 1.595 178.483 176.870 0.030 0.000 1.201 39 L CA 0.459 55.324 54.840 0.041 0.000 0.869 39 L CB -0.026 42.055 42.059 0.037 0.000 1.123 39 L HN 0.929 nan 8.230 nan 0.000 0.484 40 G N 1.531 110.347 108.800 0.026 0.000 2.199 40 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.254 40 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.254 40 G C 0.081 174.992 174.900 0.018 0.000 0.982 40 G CA -0.212 44.900 45.100 0.020 0.000 0.632 40 G HN 0.623 nan 8.290 nan 0.000 0.529 41 D N 0.756 121.168 120.400 0.019 0.000 2.414 41 D HA 0.291 4.931 4.640 -0.000 0.000 0.242 41 D C 0.511 176.819 176.300 0.014 0.000 1.129 41 D CA -0.201 53.809 54.000 0.015 0.000 0.885 41 D CB 0.523 41.331 40.800 0.014 0.000 1.198 41 D HN 0.224 nan 8.370 nan 0.000 0.437 42 N N 2.601 121.308 118.700 0.011 0.000 2.401 42 N HA 0.038 4.778 4.740 -0.000 0.000 0.255 42 N C 0.945 176.460 175.510 0.008 0.000 1.110 42 N CA -0.127 52.929 53.050 0.010 0.000 0.949 42 N CB 0.427 38.919 38.487 0.009 0.000 1.110 42 N HN 0.387 nan 8.380 nan 0.000 0.490 43 I N 2.267 122.841 120.570 0.008 0.000 2.394 43 I HA -0.168 4.002 4.170 -0.000 0.000 0.251 43 I C 1.739 177.858 176.117 0.004 0.000 1.136 43 I CA 0.710 62.012 61.300 0.004 0.000 1.425 43 I CB 0.107 38.110 38.000 0.005 0.000 1.079 43 I HN 0.475 nan 8.210 nan 0.000 0.425 44 E N 0.487 120.691 120.200 0.006 0.000 2.150 44 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 44 E C 2.455 179.059 176.600 0.006 0.000 0.985 44 E CA 0.932 57.336 56.400 0.006 0.000 0.814 44 E CB -0.272 29.432 29.700 0.007 0.000 0.752 44 E HN 0.324 nan 8.360 nan 0.000 0.466 45 V N 1.006 120.924 119.914 0.007 0.000 2.295 45 V HA -0.209 3.910 4.120 -0.000 0.000 0.246 45 V C 2.549 178.648 176.094 0.007 0.000 1.049 45 V CA 1.307 63.611 62.300 0.007 0.000 1.024 45 V CB -0.532 31.295 31.823 0.008 0.000 0.648 45 V HN 0.065 nan 8.190 nan 0.000 0.447 46 V N -0.063 119.855 119.914 0.007 0.000 2.343 46 V HA -0.267 3.853 4.120 -0.000 0.000 0.247 46 V C 2.563 178.661 176.094 0.006 0.000 1.051 46 V CA 2.275 64.580 62.300 0.008 0.000 1.036 46 V CB -0.841 30.983 31.823 0.002 0.000 0.654 46 V HN 0.479 nan 8.190 nan 0.000 0.451 47 R N 0.156 120.658 120.500 0.004 0.000 2.096 47 R HA -0.196 4.144 4.340 -0.000 0.000 0.240 47 R C 2.443 178.747 176.300 0.008 0.000 1.139 47 R CA 1.606 57.709 56.100 0.005 0.000 0.952 47 R CB -0.145 30.159 30.300 0.006 0.000 0.854 47 R HN 0.394 nan 8.270 nan 0.000 0.436 48 K N -0.152 120.252 120.400 0.007 0.000 2.097 48 K HA -0.143 4.177 4.320 -0.000 0.000 0.205 48 K C 2.364 178.960 176.600 -0.006 0.000 1.050 48 K CA 1.706 57.997 56.287 0.005 0.000 0.938 48 K CB -0.260 32.243 32.500 0.006 0.000 0.718 48 K HN 0.410 nan 8.250 nan 0.000 0.442 49 E N 1.151 121.350 120.200 -0.002 0.000 2.085 49 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 49 E C 2.191 178.783 176.600 -0.013 0.000 0.994 49 E CA 1.692 58.089 56.400 -0.004 0.000 0.801 49 E CB -0.995 28.715 29.700 0.016 0.000 0.743 49 E HN 0.092 nan 8.360 nan 0.000 0.453 50 V N 1.103 121.016 119.914 -0.001 0.000 2.307 50 V HA -0.255 3.865 4.120 -0.000 0.000 0.245 50 V C 2.627 178.688 176.094 -0.054 0.000 1.045 50 V CA 2.234 64.532 62.300 -0.004 0.000 1.024 50 V CB -0.339 31.489 31.823 0.009 0.000 0.651 50 V HN 0.731 nan 8.190 nan 0.000 0.449 51 E N 0.308 120.477 120.200 -0.052 0.000 2.085 51 E HA -0.274 4.076 4.350 -0.000 0.000 0.194 51 E C 2.459 178.958 176.600 -0.167 0.000 0.994 51 E CA 1.831 58.170 56.400 -0.102 0.000 0.801 51 E CB -0.058 29.644 29.700 0.004 0.000 0.743 51 E HN 0.398 nan 8.360 nan 0.000 0.453 52 K N 0.395 120.731 120.400 -0.107 0.000 2.026 52 K HA -0.108 4.212 4.320 -0.000 0.000 0.208 52 K C 2.086 178.584 176.600 -0.170 0.000 1.048 52 K CA 1.334 57.550 56.287 -0.118 0.000 0.929 52 K CB -0.715 31.738 32.500 -0.078 0.000 0.713 52 K HN 0.345 nan 8.250 nan 0.000 0.439 53 I N 0.300 120.769 120.570 -0.169 0.000 2.163 53 I HA -0.253 3.917 4.170 -0.000 0.000 0.243 53 I C 2.451 178.393 176.117 -0.292 0.000 1.085 53 I CA 1.902 63.063 61.300 -0.231 0.000 1.347 53 I CB -0.357 37.538 38.000 -0.176 0.000 1.044 53 I HN 0.214 nan 8.210 nan 0.000 0.408 54 I N 0.532 120.945 120.570 -0.261 0.000 2.179 54 I HA -0.300 3.870 4.170 -0.000 0.000 0.242 54 I C 2.545 178.430 176.117 -0.388 0.000 1.088 54 I CA 1.564 62.673 61.300 -0.317 0.000 1.357 54 I CB -0.332 37.449 38.000 -0.365 0.000 1.051 54 I HN 0.149 nan 8.210 nan 0.000 0.409 55 K N 0.470 120.612 120.400 -0.430 0.000 2.063 55 K HA -0.266 4.054 4.320 -0.000 0.000 0.208 55 K C 2.050 178.524 176.600 -0.209 0.000 1.048 55 K CA 1.810 57.910 56.287 -0.311 0.000 0.928 55 K CB -0.200 32.174 32.500 -0.210 0.000 0.713 55 K HN 0.325 nan 8.250 nan 0.000 0.442 56 E N 0.950 121.017 120.200 -0.222 0.000 2.058 56 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 56 E C 1.611 178.070 176.600 -0.236 0.000 0.997 56 E CA 1.308 57.586 56.400 -0.204 0.000 0.801 56 E CB 0.216 29.786 29.700 -0.217 0.000 0.746 56 E HN 0.010 nan 8.360 nan 0.000 0.450 57 K N 0.535 120.731 120.400 -0.339 0.000 2.097 57 K HA -0.085 4.235 4.320 -0.000 0.000 0.205 57 K C 2.290 178.767 176.600 -0.206 0.000 1.050 57 K CA 0.759 56.825 56.287 -0.368 0.000 0.938 57 K CB -0.498 31.601 32.500 -0.667 0.000 0.718 57 K HN 0.303 nan 8.250 nan 0.000 0.442 58 L N 1.301 122.420 121.223 -0.173 0.000 2.079 58 L HA -0.274 4.065 4.340 -0.000 0.000 0.210 58 L C 3.027 179.857 176.870 -0.067 0.000 1.081 58 L CA 1.931 56.716 54.840 -0.091 0.000 0.752 58 L CB -0.835 41.182 42.059 -0.070 0.000 0.896 58 L HN 0.320 nan 8.230 nan 0.000 0.433 59 Q N 0.205 119.954 119.800 -0.085 0.000 2.167 59 Q HA -0.220 4.119 4.340 -0.000 0.000 0.202 59 Q C 1.801 177.765 176.000 -0.060 0.000 0.970 59 Q CA 1.595 57.361 55.803 -0.061 0.000 0.855 59 Q CB -0.727 27.970 28.738 -0.067 0.000 0.911 59 Q HN 0.615 nan 8.270 nan 0.000 0.438 60 E N 0.377 120.527 120.200 -0.083 0.000 2.512 60 E HA 0.018 4.368 4.350 -0.000 0.000 0.195 60 E C -0.276 176.297 176.600 -0.045 0.000 1.083 60 E CA 0.165 56.524 56.400 -0.068 0.000 0.873 60 E CB 0.236 29.879 29.700 -0.094 0.000 0.897 60 E HN 0.590 nan 8.360 nan 0.000 0.514 61 D N -0.181 120.197 120.400 -0.038 0.000 2.800 61 D HA -0.157 4.483 4.640 -0.000 0.000 0.232 61 D C -0.450 175.846 176.300 -0.006 0.000 1.137 61 D CA 1.451 55.441 54.000 -0.017 0.000 0.718 61 D CB -1.181 39.614 40.800 -0.010 0.000 1.084 61 D HN 0.269 nan 8.370 nan 0.000 0.432 62 K N 0.517 120.908 120.400 -0.014 0.000 2.098 62 K HA 0.605 4.925 4.320 -0.000 0.000 0.258 62 K C 0.167 176.789 176.600 0.036 0.000 0.973 62 K CA -0.158 56.140 56.287 0.019 0.000 0.898 62 K CB 1.025 33.540 32.500 0.024 0.000 1.057 62 K HN 0.309 nan 8.250 nan 0.000 0.447 63 E N 1.144 121.382 120.200 0.063 0.000 2.249 63 E HA 0.451 4.801 4.350 -0.000 0.000 0.280 63 E C -0.875 175.786 176.600 0.102 0.000 1.016 63 E CA -0.446 55.995 56.400 0.067 0.000 0.830 63 E CB 0.706 30.441 29.700 0.059 0.000 1.081 63 E HN 0.528 nan 8.360 nan 0.000 0.395 64 I N 6.009 126.637 120.570 0.096 0.000 2.339 64 I HA 0.307 4.477 4.170 -0.000 0.000 0.290 64 I C -0.331 175.841 176.117 0.092 0.000 0.994 64 I CA -0.718 60.663 61.300 0.135 0.000 1.191 64 I CB 1.181 39.254 38.000 0.121 0.000 1.343 64 I HN 0.488 nan 8.210 nan 0.000 0.458 65 I N 7.138 127.754 120.570 0.076 0.000 2.378 65 I HA 0.415 4.585 4.170 -0.000 0.000 0.291 65 I C -0.259 175.869 176.117 0.018 0.000 0.992 65 I CA -0.524 60.797 61.300 0.034 0.000 1.154 65 I CB 1.788 39.793 38.000 0.009 0.000 1.315 65 I HN 0.364 nan 8.210 nan 0.000 0.448 66 I N 6.742 127.325 120.570 0.022 0.000 2.339 66 I HA 0.341 4.511 4.170 -0.000 0.000 0.290 66 I C -0.440 175.682 176.117 0.009 0.000 0.994 66 I CA -0.787 60.519 61.300 0.011 0.000 1.191 66 I CB 1.677 39.685 38.000 0.014 0.000 1.343 66 I HN 0.185 nan 8.210 nan 0.000 0.458 67 V N 7.269 127.177 119.914 -0.010 0.000 2.398 67 V HA 0.440 4.560 4.120 -0.000 0.000 0.286 67 V C 0.062 176.166 176.094 0.017 0.000 1.026 67 V CA -0.555 61.745 62.300 0.000 0.000 0.868 67 V CB 1.877 33.674 31.823 -0.043 0.000 0.982 67 V HN 0.556 nan 8.190 nan 0.000 0.443 68 V N 1.577 121.538 119.914 0.079 0.000 2.960 68 V HA 0.631 4.751 4.120 -0.000 0.000 0.315 68 V C 0.791 176.991 176.094 0.176 0.000 1.087 68 V CA -0.570 61.803 62.300 0.122 0.000 0.982 68 V CB 2.005 33.939 31.823 0.185 0.000 1.039 68 V HN 0.733 nan 8.190 nan 0.000 0.437 69 D N 2.174 122.710 120.400 0.228 0.000 2.117 69 D HA -0.006 4.634 4.640 -0.000 0.000 0.198 69 D C 0.495 176.956 176.300 0.269 0.000 0.982 69 D CA 1.165 55.374 54.000 0.348 0.000 0.828 69 D CB 0.004 41.110 40.800 0.511 0.000 0.967 69 D HN 0.531 nan 8.370 nan 0.000 0.464 70 L N -1.056 120.313 121.223 0.244 0.000 2.388 70 L HA 0.344 4.683 4.340 -0.000 0.000 0.264 70 L C -0.982 175.947 176.870 0.100 0.000 0.998 70 L CA -1.328 53.611 54.840 0.165 0.000 0.817 70 L CB 2.890 45.030 42.059 0.136 0.000 1.338 70 L HN -0.152 nan 8.230 nan 0.000 0.414 71 F N 2.693 122.554 119.950 -0.149 0.000 2.600 71 F HA 0.539 5.066 4.527 -0.000 0.000 0.345 71 F C 0.689 176.059 175.800 -0.717 0.000 1.271 71 F CA 0.494 58.208 58.000 -0.476 0.000 1.138 71 F CB -0.224 38.617 39.000 -0.266 0.000 1.449 71 F HN 0.478 nan 8.300 nan 0.000 0.645 72 G N 2.155 110.136 108.800 -1.365 0.000 2.428 72 G HA2 0.462 4.421 3.960 -0.000 0.000 0.681 72 G HA3 0.462 4.421 3.960 -0.000 0.000 0.681 72 G C -0.549 174.276 174.900 -0.126 0.000 1.340 72 G CA -0.382 44.282 45.100 -0.727 0.000 0.915 72 G HN 1.690 nan 8.290 nan 0.000 0.645 73 G N -0.911 107.912 108.800 0.038 0.000 2.603 73 G HA2 0.335 4.295 3.960 -0.000 0.000 0.686 73 G HA3 0.335 4.295 3.960 -0.000 0.000 0.686 73 G C 1.023 176.024 174.900 0.168 0.000 1.286 73 G CA 0.491 45.692 45.100 0.168 0.000 0.871 73 G HN 1.919 nan 8.290 nan 0.000 0.568 74 S N 0.837 116.600 115.700 0.105 0.000 2.368 74 S HA -0.048 4.421 4.470 -0.000 0.000 0.225 74 S C -0.035 174.558 174.600 -0.012 0.000 1.030 74 S CA 2.280 60.498 58.200 0.029 0.000 0.999 74 S CB -0.668 62.530 63.200 -0.003 0.000 0.844 74 S HN 0.570 nan 8.310 nan 0.000 0.459 75 P HA -0.116 nan 4.420 nan 0.000 0.215 75 P C 1.329 178.653 177.300 0.040 0.000 1.157 75 P CA 0.888 63.953 63.100 -0.057 0.000 0.868 75 P CB -0.088 31.547 31.700 -0.109 0.000 0.788 76 F N 0.780 120.705 119.950 -0.041 0.000 2.126 76 F HA -0.211 4.316 4.527 -0.000 0.000 0.299 76 F C 1.761 177.530 175.800 -0.052 0.000 1.096 76 F CA 1.612 59.587 58.000 -0.040 0.000 1.255 76 F CB -0.798 38.161 39.000 -0.067 0.000 0.997 76 F HN -0.173 nan 8.300 nan 0.000 0.479 77 N N 1.010 119.732 118.700 0.036 0.000 2.166 77 N HA -0.172 4.568 4.740 -0.000 0.000 0.186 77 N C 2.040 177.479 175.510 -0.118 0.000 1.019 77 N CA 1.838 54.849 53.050 -0.065 0.000 0.856 77 N CB -0.532 37.979 38.487 0.040 0.000 0.993 77 N HN 0.391 nan 8.380 nan 0.000 0.426 78 I N 0.993 121.519 120.570 -0.074 0.000 2.179 78 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 78 I C 2.295 178.359 176.117 -0.089 0.000 1.088 78 I CA 1.136 62.400 61.300 -0.060 0.000 1.357 78 I CB -0.341 37.638 38.000 -0.035 0.000 1.051 78 I HN 0.072 nan 8.210 nan 0.000 0.409 79 A N 0.881 123.622 122.820 -0.132 0.000 1.883 79 A HA -0.185 4.134 4.320 -0.000 0.000 0.217 79 A C 2.321 179.789 177.584 -0.194 0.000 1.186 79 A CA 1.496 53.447 52.037 -0.144 0.000 0.624 79 A CB -0.904 18.004 19.000 -0.153 0.000 0.822 79 A HN 0.392 nan 8.150 nan 0.000 0.444 80 L N 0.403 121.415 121.223 -0.351 0.000 2.083 80 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 80 L C 3.007 179.790 176.870 -0.146 0.000 1.083 80 L CA 1.710 56.365 54.840 -0.309 0.000 0.752 80 L CB -0.577 41.207 42.059 -0.459 0.000 0.899 80 L HN 0.678 nan 8.230 nan 0.000 0.433 81 S N -0.805 114.829 115.700 -0.110 0.000 2.423 81 S HA -0.161 4.308 4.470 -0.000 0.000 0.231 81 S C 1.964 176.567 174.600 0.005 0.000 1.014 81 S CA 0.748 58.920 58.200 -0.046 0.000 0.965 81 S CB -0.103 63.080 63.200 -0.029 0.000 0.785 81 S HN 0.245 nan 8.310 nan 0.000 0.495 82 M N 1.173 120.789 119.600 0.026 0.000 2.200 82 M HA 0.213 4.693 4.480 -0.000 0.000 0.265 82 M C 2.318 178.703 176.300 0.141 0.000 1.066 82 M CA 1.257 56.641 55.300 0.140 0.000 1.127 82 M CB -1.232 31.422 32.600 0.089 0.000 1.379 82 M HN 0.558 nan 8.290 nan 0.000 0.420 83 M N 0.652 120.276 119.600 0.040 0.000 2.549 83 M HA -0.127 4.353 4.480 -0.000 0.000 0.260 83 M C 1.972 178.272 176.300 0.000 0.000 1.076 83 M CA 1.618 56.933 55.300 0.026 0.000 1.090 83 M CB -0.223 32.368 32.600 -0.016 0.000 1.418 83 M HN 0.174 nan 8.290 nan 0.000 0.486 84 K N 0.477 120.865 120.400 -0.020 0.000 2.305 84 K HA 0.119 4.438 4.320 -0.000 0.000 0.199 84 K C 1.528 178.067 176.600 -0.103 0.000 1.047 84 K CA 1.509 57.766 56.287 -0.050 0.000 0.976 84 K CB -1.055 31.416 32.500 -0.048 0.000 0.765 84 K HN 0.751 nan 8.250 nan 0.000 0.474 85 E N -1.293 118.806 120.200 -0.168 0.000 2.541 85 E HA 0.424 4.774 4.350 -0.000 0.000 0.219 85 E C -0.130 176.079 176.600 -0.653 0.000 0.922 85 E CA -0.198 55.942 56.400 -0.434 0.000 1.095 85 E CB 0.168 29.505 29.700 -0.605 0.000 1.112 85 E HN 0.630 nan 8.360 nan 0.000 0.516 86 Y N -0.685 119.605 120.300 -0.017 0.000 2.576 86 Y HA 0.508 5.058 4.550 -0.000 0.000 0.346 86 Y C -0.632 175.263 175.900 -0.008 0.000 1.018 86 Y CA -1.885 56.208 58.100 -0.013 0.000 1.050 86 Y CB 2.012 40.464 38.460 -0.014 0.000 1.280 86 Y HN -0.028 nan 8.280 nan 0.000 0.474 87 D N 2.379 122.881 120.400 0.171 0.000 2.435 87 D HA 0.350 4.990 4.640 -0.000 0.000 0.230 87 D C -0.979 175.378 176.300 0.094 0.000 1.215 87 D CA 0.227 54.285 54.000 0.097 0.000 0.947 87 D CB -0.070 40.773 40.800 0.071 0.000 1.048 87 D HN 0.442 nan 8.370 nan 0.000 0.512 88 V N 0.225 120.189 119.914 0.084 0.000 3.040 88 V HA 0.687 4.806 4.120 -0.000 0.000 0.312 88 V C -0.655 175.468 176.094 0.048 0.000 1.115 88 V CA -0.997 61.343 62.300 0.066 0.000 0.998 88 V CB 2.268 34.131 31.823 0.066 0.000 1.042 88 V HN 0.142 nan 8.190 nan 0.000 0.433 89 K N 1.711 122.137 120.400 0.044 0.000 2.318 89 K HA 0.855 5.175 4.320 -0.000 0.000 0.249 89 K C -1.614 175.007 176.600 0.036 0.000 0.942 89 K CA -0.833 55.477 56.287 0.039 0.000 0.808 89 K CB 2.602 35.126 32.500 0.040 0.000 1.189 89 K HN 0.623 nan 8.250 nan 0.000 0.428 90 V N 3.268 123.207 119.914 0.042 0.000 2.604 90 V HA 0.520 4.640 4.120 -0.000 0.000 0.305 90 V C -0.633 175.514 176.094 0.088 0.000 1.043 90 V CA -0.917 61.413 62.300 0.050 0.000 0.888 90 V CB 1.855 33.692 31.823 0.023 0.000 0.995 90 V HN 0.707 nan 8.190 nan 0.000 0.429 91 I N 3.684 124.309 120.570 0.092 0.000 2.545 91 I HA 0.706 4.876 4.170 -0.000 0.000 0.292 91 I C 0.206 176.413 176.117 0.150 0.000 1.040 91 I CA 0.004 61.371 61.300 0.111 0.000 1.068 91 I CB 2.418 40.456 38.000 0.064 0.000 1.251 91 I HN 0.872 nan 8.210 nan 0.000 0.424 92 T N 1.896 116.568 114.554 0.196 0.000 2.948 92 T HA 0.639 4.989 4.350 -0.000 0.000 0.285 92 T C 0.726 175.523 174.700 0.161 0.000 1.019 92 T CA 0.016 62.254 62.100 0.231 0.000 1.013 92 T CB 1.498 70.580 68.868 0.356 0.000 1.117 92 T HN 1.351 nan 8.240 nan 0.000 0.533 93 G N 0.474 109.376 108.800 0.171 0.000 2.176 93 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.252 93 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.252 93 G C 0.037 175.022 174.900 0.142 0.000 1.024 93 G CA 0.036 45.219 45.100 0.139 0.000 0.755 93 G HN 1.118 nan 8.290 nan 0.000 0.507 94 I N 1.763 122.430 120.570 0.162 0.000 2.826 94 I HA 0.282 4.452 4.170 -0.000 0.000 0.295 94 I C 0.743 176.977 176.117 0.195 0.000 1.213 94 I CA 0.602 61.977 61.300 0.126 0.000 1.436 94 I CB 0.138 38.167 38.000 0.048 0.000 1.348 94 I HN 0.591 nan 8.210 nan 0.000 0.570 95 N N 4.421 123.196 118.700 0.125 0.000 3.038 95 N HA 0.285 5.025 4.740 -0.000 0.000 0.307 95 N C 0.438 175.997 175.510 0.081 0.000 1.441 95 N CA -0.941 52.193 53.050 0.140 0.000 0.772 95 N CB 0.775 39.319 38.487 0.096 0.000 1.651 95 N HN 0.514 nan 8.380 nan 0.000 0.593 96 M N 0.383 120.029 119.600 0.077 0.000 2.086 96 M HA 0.063 4.543 4.480 -0.000 0.000 0.261 96 M C -1.353 174.960 176.300 0.021 0.000 1.067 96 M CA 1.722 57.049 55.300 0.044 0.000 1.116 96 M CB -1.425 31.202 32.600 0.045 0.000 1.348 96 M HN 0.515 nan 8.290 nan 0.000 0.407 97 P HA -0.133 nan 4.420 nan 0.000 0.215 97 P C 1.693 178.994 177.300 0.001 0.000 1.153 97 P CA 1.750 64.855 63.100 0.008 0.000 0.853 97 P CB -0.335 31.370 31.700 0.007 0.000 0.788 98 M N -1.607 117.996 119.600 0.005 0.000 2.080 98 M HA -0.157 4.323 4.480 -0.000 0.000 0.260 98 M C 2.110 178.402 176.300 -0.014 0.000 1.068 98 M CA 1.629 56.926 55.300 -0.005 0.000 1.109 98 M CB -1.021 31.583 32.600 0.006 0.000 1.342 98 M HN -0.081 nan 8.290 nan 0.000 0.405 99 L N -0.024 121.191 121.223 -0.014 0.000 2.056 99 L HA -0.093 4.247 4.340 -0.000 0.000 0.207 99 L C 2.192 179.047 176.870 -0.026 0.000 1.078 99 L CA 1.465 56.286 54.840 -0.031 0.000 0.749 99 L CB -0.490 41.541 42.059 -0.047 0.000 0.901 99 L HN 0.031 nan 8.230 nan 0.000 0.433 100 V N -0.226 119.679 119.914 -0.015 0.000 2.295 100 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 100 V C 2.634 178.724 176.094 -0.007 0.000 1.049 100 V CA 1.875 64.170 62.300 -0.010 0.000 1.024 100 V CB -0.645 31.176 31.823 -0.003 0.000 0.648 100 V HN 0.539 nan 8.190 nan 0.000 0.447 101 E N 0.349 120.543 120.200 -0.010 0.000 2.077 101 E HA -0.225 4.124 4.350 -0.000 0.000 0.193 101 E C 1.938 178.530 176.600 -0.012 0.000 0.989 101 E CA 1.436 57.829 56.400 -0.012 0.000 0.800 101 E CB -0.476 29.208 29.700 -0.028 0.000 0.746 101 E HN 0.408 nan 8.360 nan 0.000 0.452 102 L N 0.217 121.427 121.223 -0.021 0.000 2.017 102 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 102 L C 2.140 179.005 176.870 -0.008 0.000 1.073 102 L CA 1.799 56.627 54.840 -0.020 0.000 0.745 102 L CB -0.583 41.458 42.059 -0.031 0.000 0.894 102 L HN 0.292 nan 8.230 nan 0.000 0.432 103 L N -0.915 120.299 121.223 -0.016 0.000 2.156 103 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 103 L C 2.463 179.337 176.870 0.006 0.000 1.095 103 L CA 1.456 56.288 54.840 -0.014 0.000 0.770 103 L CB -1.177 40.866 42.059 -0.026 0.000 0.914 103 L HN 0.514 nan 8.230 nan 0.000 0.439 104 T N -3.747 110.815 114.554 0.013 0.000 2.896 104 T HA -0.092 4.258 4.350 -0.000 0.000 0.263 104 T C 1.644 176.376 174.700 0.053 0.000 1.050 104 T CA 1.020 63.137 62.100 0.027 0.000 1.140 104 T CB -0.269 68.614 68.868 0.025 0.000 0.877 104 T HN 0.352 nan 8.240 nan 0.000 0.457 105 S N -0.123 115.622 115.700 0.075 0.000 2.574 105 S HA 0.317 4.786 4.470 -0.000 0.000 0.242 105 S C 1.442 176.138 174.600 0.159 0.000 0.982 105 S CA -0.528 57.764 58.200 0.154 0.000 0.977 105 S CB -0.419 62.923 63.200 0.237 0.000 0.814 105 S HN 0.295 nan 8.310 nan 0.000 0.464 106 I N 2.564 123.186 120.570 0.085 0.000 2.335 106 I HA -0.097 4.072 4.170 -0.000 0.000 0.251 106 I C 1.234 177.398 176.117 0.079 0.000 1.129 106 I CA 1.414 62.756 61.300 0.070 0.000 1.402 106 I CB -0.157 37.863 38.000 0.034 0.000 1.069 106 I HN 0.284 nan 8.210 nan 0.000 0.424 107 N N -0.922 117.816 118.700 0.064 0.000 2.236 107 N HA 0.120 4.860 4.740 -0.000 0.000 0.196 107 N C 1.424 176.940 175.510 0.011 0.000 1.114 107 N CA 0.497 53.569 53.050 0.038 0.000 0.859 107 N CB 0.660 39.160 38.487 0.021 0.000 0.982 107 N HN 0.254 nan 8.380 nan 0.000 0.493 108 V N -0.661 119.268 119.914 0.026 0.000 2.825 108 V HA 0.118 4.237 4.120 -0.000 0.000 0.246 108 V C 0.162 176.052 176.094 -0.340 0.000 1.068 108 V CA 0.891 63.096 62.300 -0.159 0.000 1.088 108 V CB -0.295 31.417 31.823 -0.184 0.000 0.733 108 V HN 0.055 nan 8.190 nan 0.000 0.468 109 Y N 0.262 120.566 120.300 0.007 0.000 2.562 109 Y HA 0.538 5.088 4.550 -0.000 0.000 0.343 109 Y C -0.089 175.817 175.900 0.010 0.000 1.025 109 Y CA -1.820 56.285 58.100 0.008 0.000 1.082 109 Y CB 0.792 39.257 38.460 0.008 0.000 1.264 109 Y HN 0.144 nan 8.280 nan 0.000 0.478 110 D N -1.403 119.098 120.400 0.168 0.000 2.344 110 D HA 0.142 4.781 4.640 -0.000 0.000 0.244 110 D C 0.756 177.117 176.300 0.102 0.000 1.134 110 D CA -0.387 53.676 54.000 0.105 0.000 0.930 110 D CB 0.719 41.562 40.800 0.071 0.000 1.175 110 D HN 0.545 nan 8.370 nan 0.000 0.437 111 T N 0.489 115.086 114.554 0.071 0.000 2.653 111 T HA -0.239 4.110 4.350 -0.000 0.000 0.268 111 T C 1.799 176.525 174.700 0.043 0.000 1.035 111 T CA 2.161 64.294 62.100 0.054 0.000 1.154 111 T CB -0.660 68.237 68.868 0.047 0.000 0.862 111 T HN 0.555 nan 8.240 nan 0.000 0.441 112 T N 1.477 116.058 114.554 0.045 0.000 2.607 112 T HA -0.170 4.180 4.350 -0.000 0.000 0.267 112 T C 1.917 176.633 174.700 0.026 0.000 1.049 112 T CA 1.708 63.829 62.100 0.035 0.000 1.162 112 T CB -0.366 68.525 68.868 0.037 0.000 0.863 112 T HN 0.568 nan 8.240 nan 0.000 0.424 113 E N 0.285 120.512 120.200 0.044 0.000 2.106 113 E HA -0.098 4.252 4.350 -0.000 0.000 0.192 113 E C 2.137 178.698 176.600 -0.065 0.000 0.984 113 E CA 0.514 56.929 56.400 0.027 0.000 0.806 113 E CB -0.181 29.594 29.700 0.126 0.000 0.750 113 E HN 0.231 nan 8.360 nan 0.000 0.458 114 L N 0.900 122.104 121.223 -0.031 0.000 2.012 114 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 114 L C 2.066 178.881 176.870 -0.091 0.000 1.073 114 L CA 1.704 56.485 54.840 -0.099 0.000 0.748 114 L CB -0.501 41.563 42.059 0.010 0.000 0.891 114 L HN 0.255 nan 8.230 nan 0.000 0.431 115 L N -1.048 120.153 121.223 -0.037 0.000 2.093 115 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 115 L C 2.490 179.339 176.870 -0.035 0.000 1.085 115 L CA 1.264 56.090 54.840 -0.024 0.000 0.755 115 L CB -0.610 41.452 42.059 0.004 0.000 0.904 115 L HN 0.368 nan 8.230 nan 0.000 0.435 116 E N 0.172 120.348 120.200 -0.040 0.000 2.077 116 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 116 E C 1.935 178.492 176.600 -0.072 0.000 0.989 116 E CA 1.226 57.600 56.400 -0.043 0.000 0.800 116 E CB -0.040 29.640 29.700 -0.033 0.000 0.746 116 E HN 0.449 nan 8.360 nan 0.000 0.452 117 N N 1.049 119.673 118.700 -0.127 0.000 2.058 117 N HA -0.158 4.581 4.740 -0.000 0.000 0.191 117 N C 2.097 177.536 175.510 -0.119 0.000 1.037 117 N CA 1.338 54.287 53.050 -0.169 0.000 0.848 117 N CB -0.389 37.891 38.487 -0.345 0.000 1.021 117 N HN 0.359 nan 8.380 nan 0.000 0.422 118 I N -1.845 118.663 120.570 -0.104 0.000 2.546 118 I HA -0.064 4.105 4.170 -0.000 0.000 0.255 118 I C 2.209 178.303 176.117 -0.038 0.000 1.163 118 I CA 1.137 62.398 61.300 -0.064 0.000 1.457 118 I CB -0.332 37.637 38.000 -0.051 0.000 1.092 118 I HN -0.043 nan 8.210 nan 0.000 0.434 119 S N 1.900 117.580 115.700 -0.034 0.000 2.356 119 S HA -0.245 4.224 4.470 -0.000 0.000 0.223 119 S C 2.116 176.702 174.600 -0.024 0.000 1.032 119 S CA 1.997 60.185 58.200 -0.020 0.000 1.005 119 S CB -0.280 62.911 63.200 -0.016 0.000 0.867 119 S HN 0.537 nan 8.310 nan 0.000 0.449 120 K N 1.311 121.692 120.400 -0.033 0.000 2.057 120 K HA 0.113 4.433 4.320 -0.000 0.000 0.207 120 K C 1.885 178.469 176.600 -0.027 0.000 1.049 120 K CA 1.681 57.950 56.287 -0.030 0.000 0.931 120 K CB -0.766 31.713 32.500 -0.036 0.000 0.714 120 K HN 0.532 nan 8.250 nan 0.000 0.440 121 I N 0.073 120.623 120.570 -0.033 0.000 2.394 121 I HA -0.150 4.019 4.170 -0.000 0.000 0.251 121 I C 2.189 178.297 176.117 -0.014 0.000 1.136 121 I CA 1.282 62.566 61.300 -0.025 0.000 1.425 121 I CB -0.508 37.472 38.000 -0.033 0.000 1.079 121 I HN 0.414 nan 8.210 nan 0.000 0.425 122 G N 0.886 109.679 108.800 -0.012 0.000 2.402 122 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.216 122 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.216 122 G C 1.735 176.635 174.900 -0.001 0.000 1.162 122 G CA 0.467 45.567 45.100 -0.000 0.000 0.777 122 G HN 0.313 nan 8.290 nan 0.000 0.539 123 K N 0.302 120.698 120.400 -0.007 0.000 2.062 123 K HA -0.023 4.297 4.320 -0.000 0.000 0.205 123 K C 2.065 178.659 176.600 -0.010 0.000 1.051 123 K CA 1.195 57.476 56.287 -0.010 0.000 0.941 123 K CB -0.103 32.387 32.500 -0.016 0.000 0.719 123 K HN 0.061 nan 8.250 nan 0.000 0.440 124 D N 0.385 120.778 120.400 -0.011 0.000 2.218 124 D HA -0.093 4.547 4.640 -0.000 0.000 0.204 124 D C 1.774 178.070 176.300 -0.006 0.000 0.976 124 D CA 1.006 55.000 54.000 -0.009 0.000 0.853 124 D CB -0.319 40.475 40.800 -0.010 0.000 0.939 124 D HN 0.375 nan 8.370 nan 0.000 0.481 125 G N -0.143 108.654 108.800 -0.004 0.000 2.744 125 G HA2 0.014 3.974 3.960 -0.000 0.000 0.211 125 G HA3 0.014 3.974 3.960 -0.000 0.000 0.211 125 G C 0.665 175.565 174.900 0.000 0.000 1.143 125 G CA -0.188 44.912 45.100 -0.000 0.000 0.788 125 G HN 0.221 nan 8.290 nan 0.000 0.534 126 I N 1.598 122.167 120.570 -0.002 0.000 2.297 126 I HA 0.263 4.433 4.170 -0.000 0.000 0.291 126 I C -0.500 175.613 176.117 -0.006 0.000 1.033 126 I CA -0.328 60.970 61.300 -0.004 0.000 1.253 126 I CB 1.396 39.392 38.000 -0.005 0.000 1.396 126 I HN -0.215 nan 8.210 nan 0.000 0.476 127 K N 4.454 124.851 120.400 -0.006 0.000 2.468 127 K HA 0.544 4.863 4.320 -0.000 0.000 0.252 127 K C -0.860 175.735 176.600 -0.007 0.000 0.932 127 K CA -0.746 55.538 56.287 -0.006 0.000 0.794 127 K CB 2.784 35.281 32.500 -0.005 0.000 1.241 127 K HN 0.271 nan 8.250 nan 0.000 0.428 128 V N 3.440 123.350 119.914 -0.008 0.000 2.383 128 V HA 0.406 4.526 4.120 -0.000 0.000 0.275 128 V C 0.136 176.226 176.094 -0.007 0.000 1.036 128 V CA -0.817 61.478 62.300 -0.008 0.000 0.889 128 V CB 0.954 32.771 31.823 -0.009 0.000 0.985 128 V HN 0.671 nan 8.190 nan 0.000 0.459 129 I N 4.226 124.792 120.570 -0.006 0.000 2.325 129 I HA 0.519 4.689 4.170 -0.000 0.000 0.291 129 I C 0.508 176.622 176.117 -0.005 0.000 1.019 129 I CA 0.046 61.343 61.300 -0.005 0.000 1.302 129 I CB 0.900 38.897 38.000 -0.004 0.000 1.401 129 I HN 0.845 nan 8.210 nan 0.000 0.485 130 E N 4.878 125.075 120.200 -0.005 0.000 2.249 130 E HA 0.753 5.103 4.350 -0.000 0.000 0.263 130 E C 0.013 176.610 176.600 -0.004 0.000 0.950 130 E CA -0.682 55.715 56.400 -0.005 0.000 0.827 130 E CB 1.040 30.737 29.700 -0.005 0.000 1.220 130 E HN 0.709 nan 8.360 nan 0.000 0.411 131 K N 0.000 120.398 120.400 -0.004 0.000 2.780 131 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 131 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 131 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 131 K HN 0.000 nan 8.250 nan 0.000 0.543