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 2r8y_1_F DATA FIRST_RESID 8 DATA SEQUENCE LATCYGPVSA DVMAKAENIR LLILDVDGVL SDGLIYMGNN GEELKAFNVR DATA SEQUENCE DGYGIRCALT SDIEVAIITG RKAKLVEDRC ATLGITHLYQ GQSNKLIAFS DATA SEQUENCE DLLEKLAIAP ENVAYVGDDL IDWPVMEKVG LSVAVADAHP LLIPRADYVT DATA SEQUENCE RIAGGRGAVR EVCDLLLLAQ GK 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.886 176.870 0.027 0.000 1.165 8 L CA 0.000 54.850 54.840 0.017 0.000 0.813 8 L CB 0.000 42.072 42.059 0.021 0.000 0.961 9 A N 1.358 124.192 122.820 0.024 0.000 2.409 9 A HA 0.716 5.038 4.320 0.003 0.000 0.267 9 A C 0.688 178.293 177.584 0.035 0.000 1.127 9 A CA 0.559 52.614 52.037 0.029 0.000 0.795 9 A CB -0.061 18.950 19.000 0.019 0.000 1.061 9 A HN 1.892 nan 8.150 nan 0.000 0.502 10 T N -1.317 113.270 114.554 0.055 0.000 2.906 10 T HA 0.331 4.683 4.350 0.003 0.000 0.295 10 T C 0.944 175.668 174.700 0.039 0.000 1.075 10 T CA -0.070 62.075 62.100 0.074 0.000 1.005 10 T CB 0.695 69.652 68.868 0.148 0.000 1.136 10 T HN 1.394 nan 8.240 nan 0.000 0.498 11 C N 0.337 119.611 119.300 -0.043 0.000 2.443 11 C HA 0.153 4.615 4.460 0.003 0.000 0.290 11 C C 1.386 176.174 174.990 -0.337 0.000 1.476 11 C CA -0.105 58.786 59.018 -0.213 0.000 1.772 11 C CB -2.486 25.059 27.740 -0.326 0.000 1.714 11 C HN 0.828 nan 8.230 nan 0.000 0.562 12 Y N 1.619 121.953 120.300 0.057 0.000 2.467 12 Y HA 0.489 5.041 4.550 0.003 0.000 0.250 12 Y C 1.525 177.470 175.900 0.075 0.000 1.155 12 Y CA 0.633 58.777 58.100 0.073 0.000 1.249 12 Y CB 0.053 38.580 38.460 0.111 0.000 1.146 12 Y HN 0.608 nan 8.280 nan 0.000 0.524 13 G N 0.057 108.964 108.800 0.178 0.000 2.392 13 G HA2 -0.042 3.920 3.960 0.003 0.000 0.677 13 G HA3 -0.042 3.920 3.960 0.003 0.000 0.677 13 G C -3.180 171.800 174.900 0.133 0.000 1.334 13 G CA -1.615 43.565 45.100 0.133 0.000 0.961 13 G HN -0.211 nan 8.290 nan 0.000 0.616 14 P HA 0.406 nan 4.420 nan 0.000 0.266 14 P C 0.330 177.698 177.300 0.114 0.000 1.195 14 P CA 0.021 63.172 63.100 0.086 0.000 0.768 14 P CB 1.105 32.844 31.700 0.065 0.000 0.838 15 V N -0.248 119.717 119.914 0.084 0.000 2.960 15 V HA 0.734 4.856 4.120 0.003 0.000 0.315 15 V C 0.067 176.194 176.094 0.054 0.000 1.087 15 V CA -1.019 61.331 62.300 0.083 0.000 0.982 15 V CB 1.652 33.470 31.823 -0.009 0.000 1.039 15 V HN 0.598 nan 8.190 nan 0.000 0.437 16 S N 2.353 118.091 115.700 0.063 0.000 2.600 16 S HA 0.555 5.026 4.470 0.003 0.000 0.265 16 S C 1.370 175.985 174.600 0.025 0.000 1.325 16 S CA 0.108 58.336 58.200 0.046 0.000 1.002 16 S CB 1.197 64.431 63.200 0.057 0.000 0.921 16 S HN 1.959 nan 8.310 nan 0.000 0.554 17 A N 0.929 123.762 122.820 0.022 0.000 1.933 17 A HA -0.085 4.237 4.320 0.003 0.000 0.218 17 A C 1.862 179.454 177.584 0.013 0.000 1.175 17 A CA 1.777 53.823 52.037 0.014 0.000 0.628 17 A CB -1.211 17.797 19.000 0.015 0.000 0.814 17 A HN 0.963 nan 8.150 nan 0.000 0.444 18 D N -0.186 120.227 120.400 0.021 0.000 2.104 18 D HA -0.128 4.514 4.640 0.003 0.000 0.194 18 D C 1.895 178.207 176.300 0.020 0.000 0.994 18 D CA 1.627 55.641 54.000 0.024 0.000 0.830 18 D CB -0.226 40.594 40.800 0.034 0.000 0.959 18 D HN 0.150 nan 8.370 nan 0.000 0.452 19 V N 0.341 120.267 119.914 0.020 0.000 2.295 19 V HA -0.240 3.882 4.120 0.003 0.000 0.246 19 V C 2.536 178.605 176.094 -0.042 0.000 1.049 19 V CA 1.848 64.145 62.300 -0.005 0.000 1.024 19 V CB -0.500 31.316 31.823 -0.011 0.000 0.648 19 V HN 0.239 nan 8.190 nan 0.000 0.447 20 M N 0.588 120.165 119.600 -0.039 0.000 2.117 20 M HA -0.100 4.382 4.480 0.003 0.000 0.262 20 M C 2.048 178.335 176.300 -0.022 0.000 1.065 20 M CA 2.212 57.488 55.300 -0.040 0.000 1.114 20 M CB -0.734 31.851 32.600 -0.025 0.000 1.361 20 M HN 0.273 nan 8.290 nan 0.000 0.408 21 A N -0.405 122.409 122.820 -0.009 0.000 1.902 21 A HA -0.206 4.116 4.320 0.003 0.000 0.217 21 A C 2.177 179.761 177.584 -0.001 0.000 1.181 21 A CA 2.009 54.045 52.037 -0.002 0.000 0.623 21 A CB -0.650 18.353 19.000 0.005 0.000 0.818 21 A HN 0.579 nan 8.150 nan 0.000 0.443 22 K N -0.370 120.031 120.400 0.001 0.000 2.057 22 K HA -0.042 4.280 4.320 0.003 0.000 0.207 22 K C 2.230 178.830 176.600 -0.000 0.000 1.049 22 K CA 1.146 57.438 56.287 0.007 0.000 0.931 22 K CB -0.301 32.210 32.500 0.019 0.000 0.714 22 K HN 0.438 nan 8.250 nan 0.000 0.440 23 A N 1.604 124.413 122.820 -0.018 0.000 2.015 23 A HA -0.179 4.143 4.320 0.003 0.000 0.219 23 A C 1.752 179.327 177.584 -0.015 0.000 1.163 23 A CA 1.289 53.311 52.037 -0.026 0.000 0.646 23 A CB -0.311 18.654 19.000 -0.059 0.000 0.806 23 A HN 0.307 nan 8.150 nan 0.000 0.448 24 E N 0.176 120.369 120.200 -0.012 0.000 2.153 24 E HA -0.184 4.168 4.350 0.003 0.000 0.194 24 E C 0.691 177.289 176.600 -0.003 0.000 0.988 24 E CA 1.365 57.761 56.400 -0.007 0.000 0.811 24 E CB -0.318 29.379 29.700 -0.005 0.000 0.746 24 E HN 0.779 nan 8.360 nan 0.000 0.466 25 N N 0.483 119.183 118.700 -0.000 0.000 2.276 25 N HA 0.074 4.816 4.740 0.003 0.000 0.212 25 N C -0.586 174.927 175.510 0.005 0.000 1.127 25 N CA -0.201 52.851 53.050 0.003 0.000 0.834 25 N CB 0.511 39.001 38.487 0.005 0.000 1.014 25 N HN -0.016 nan 8.380 nan 0.000 0.491 26 I N 1.454 122.026 120.570 0.004 0.000 2.312 26 I HA 0.138 4.310 4.170 0.003 0.000 0.291 26 I C 1.017 177.136 176.117 0.003 0.000 1.031 26 I CA 0.060 61.365 61.300 0.009 0.000 1.293 26 I CB 1.038 39.045 38.000 0.011 0.000 1.403 26 I HN 0.159 nan 8.210 nan 0.000 0.484 27 R N 4.592 125.094 120.500 0.003 0.000 2.365 27 R HA 0.291 4.633 4.340 0.003 0.000 0.223 27 R C -0.367 175.928 176.300 -0.009 0.000 0.899 27 R CA -0.143 55.954 56.100 -0.005 0.000 1.059 27 R CB 0.653 30.947 30.300 -0.010 0.000 1.086 27 R HN 0.422 nan 8.270 nan 0.000 0.522 28 L N 0.924 122.148 121.223 0.001 0.000 2.476 28 L HA 0.438 4.780 4.340 0.003 0.000 0.269 28 L C -1.752 175.130 176.870 0.020 0.000 0.965 28 L CA -1.002 53.837 54.840 -0.001 0.000 0.845 28 L CB 1.950 44.001 42.059 -0.012 0.000 1.259 28 L HN -0.137 nan 8.230 nan 0.000 0.403 29 L N 6.448 127.676 121.223 0.009 0.000 2.276 29 L HA 0.643 4.985 4.340 0.003 0.000 0.286 29 L C -1.041 175.819 176.870 -0.017 0.000 1.024 29 L CA -0.033 54.810 54.840 0.004 0.000 0.826 29 L CB 0.882 42.938 42.059 -0.004 0.000 1.211 29 L HN 0.568 nan 8.230 nan 0.000 0.422 30 I N 6.022 126.565 120.570 -0.044 0.000 2.353 30 I HA 0.373 4.545 4.170 0.003 0.000 0.293 30 I C -0.626 175.259 176.117 -0.387 0.000 0.992 30 I CA -0.560 60.654 61.300 -0.143 0.000 1.268 30 I CB 1.281 39.244 38.000 -0.061 0.000 1.387 30 I HN 0.470 nan 8.210 nan 0.000 0.478 31 L N 4.747 125.790 121.223 -0.301 0.000 2.362 31 L HA 0.431 4.773 4.340 0.003 0.000 0.275 31 L C -0.404 176.323 176.870 -0.239 0.000 0.998 31 L CA -0.790 53.879 54.840 -0.285 0.000 0.820 31 L CB 1.983 43.984 42.059 -0.097 0.000 1.270 31 L HN 0.515 nan 8.230 nan 0.000 0.415 32 D N 1.073 121.336 120.400 -0.228 0.000 2.360 32 D HA 0.213 4.855 4.640 0.003 0.000 0.242 32 D C 0.412 176.733 176.300 0.035 0.000 1.184 32 D CA -0.186 53.799 54.000 -0.024 0.000 0.930 32 D CB 1.691 42.531 40.800 0.067 0.000 1.161 32 D HN 0.180 nan 8.370 nan 0.000 0.447 33 V N 0.657 120.619 119.914 0.079 0.000 2.502 33 V HA 0.052 4.174 4.120 0.003 0.000 0.234 33 V C 0.256 176.395 176.094 0.075 0.000 1.072 33 V CA 0.581 62.951 62.300 0.116 0.000 1.094 33 V CB -0.295 31.621 31.823 0.155 0.000 0.761 33 V HN 0.579 nan 8.190 nan 0.000 0.489 34 D N 1.001 121.435 120.400 0.056 0.000 2.338 34 D HA 0.393 5.035 4.640 0.003 0.000 0.255 34 D C 1.042 177.359 176.300 0.028 0.000 1.237 34 D CA 1.319 55.333 54.000 0.022 0.000 0.883 34 D CB 0.914 41.725 40.800 0.018 0.000 1.087 34 D HN 0.589 nan 8.370 nan 0.000 0.485 35 G N 1.290 110.099 108.800 0.016 0.000 2.176 35 G HA2 -0.281 3.681 3.960 0.003 0.000 0.232 35 G HA3 -0.281 3.681 3.960 0.003 0.000 0.232 35 G C 0.802 175.723 174.900 0.035 0.000 0.986 35 G CA 0.219 45.334 45.100 0.024 0.000 0.643 35 G HN 0.472 nan 8.290 nan 0.000 0.522 36 V N -0.074 119.866 119.914 0.043 0.000 3.001 36 V HA 0.347 4.469 4.120 0.003 0.000 0.228 36 V C 2.352 178.481 176.094 0.059 0.000 1.204 36 V CA 1.223 63.551 62.300 0.047 0.000 1.247 36 V CB -0.144 31.705 31.823 0.043 0.000 1.093 36 V HN 0.193 nan 8.190 nan 0.000 0.504 37 L N 1.126 122.401 121.223 0.087 0.000 2.492 37 L HA 0.148 4.490 4.340 0.003 0.000 0.223 37 L C 0.959 177.894 176.870 0.107 0.000 1.132 37 L CA 0.752 55.684 54.840 0.153 0.000 0.850 37 L CB 0.054 42.277 42.059 0.272 0.000 0.966 37 L HN 0.529 nan 8.230 nan 0.000 0.454 38 S N -2.620 113.088 115.700 0.013 0.000 2.697 38 S HA 0.229 4.701 4.470 0.003 0.000 0.289 38 S C -0.005 174.586 174.600 -0.015 0.000 1.149 38 S CA -0.530 57.636 58.200 -0.057 0.000 0.850 38 S CB 1.529 64.632 63.200 -0.163 0.000 1.151 38 S HN 0.160 nan 8.310 nan 0.000 0.491 39 D N -0.789 119.603 120.400 -0.013 0.000 2.319 39 D HA 0.262 4.904 4.640 0.003 0.000 0.230 39 D C 1.347 177.640 176.300 -0.012 0.000 1.094 39 D CA 0.620 54.619 54.000 -0.002 0.000 0.856 39 D CB -0.526 40.279 40.800 0.008 0.000 0.915 39 D HN 1.415 nan 8.370 nan 0.000 0.517 40 G N -0.138 108.649 108.800 -0.022 0.000 2.194 40 G HA2 -0.228 3.734 3.960 0.003 0.000 0.236 40 G HA3 -0.228 3.734 3.960 0.003 0.000 0.236 40 G C 0.042 174.911 174.900 -0.052 0.000 0.987 40 G CA 0.078 45.163 45.100 -0.025 0.000 0.635 40 G HN 0.387 nan 8.290 nan 0.000 0.520 41 L N 1.739 122.919 121.223 -0.072 0.000 2.326 41 L HA 0.569 4.911 4.340 0.003 0.000 0.278 41 L C 0.291 177.076 176.870 -0.142 0.000 1.092 41 L CA -0.920 53.825 54.840 -0.157 0.000 0.810 41 L CB 1.082 42.985 42.059 -0.259 0.000 1.153 41 L HN -0.033 nan 8.230 nan 0.000 0.439 42 I N 3.169 123.623 120.570 -0.193 0.000 2.354 42 I HA 0.236 4.408 4.170 0.003 0.000 0.286 42 I C -0.527 175.483 176.117 -0.177 0.000 1.007 42 I CA -0.532 60.709 61.300 -0.099 0.000 1.167 42 I CB 0.945 38.913 38.000 -0.054 0.000 1.320 42 I HN 0.383 nan 8.210 nan 0.000 0.458 43 Y N 6.588 126.869 120.300 -0.031 0.000 2.365 43 Y HA 0.479 5.031 4.550 0.004 0.000 0.340 43 Y C 0.446 176.340 175.900 -0.011 0.000 1.016 43 Y CA -0.155 57.933 58.100 -0.020 0.000 1.196 43 Y CB 1.087 39.534 38.460 -0.023 0.000 1.167 43 Y HN 0.419 nan 8.280 nan 0.000 0.509 44 M N 2.783 122.441 119.600 0.096 0.000 2.393 44 M HA 0.627 5.109 4.480 0.003 0.000 0.316 44 M C 0.214 176.550 176.300 0.060 0.000 1.087 44 M CA -0.587 54.750 55.300 0.062 0.000 0.937 44 M CB 2.327 34.941 32.600 0.023 0.000 1.668 44 M HN 0.786 nan 8.290 nan 0.000 0.438 45 G N 0.476 109.306 108.800 0.050 0.000 2.568 45 G HA2 0.349 4.311 3.960 0.003 0.000 0.313 45 G HA3 0.349 4.311 3.960 0.003 0.000 0.313 45 G C 0.098 175.015 174.900 0.028 0.000 1.227 45 G CA -0.602 44.522 45.100 0.041 0.000 0.979 45 G HN 0.724 nan 8.290 nan 0.000 0.486 46 N N -0.253 118.461 118.700 0.023 0.000 2.381 46 N HA -0.085 4.656 4.740 0.003 0.000 0.182 46 N C 1.013 176.533 175.510 0.016 0.000 1.025 46 N CA 0.770 53.831 53.050 0.017 0.000 0.888 46 N CB 0.060 38.556 38.487 0.015 0.000 0.965 46 N HN 0.543 nan 8.380 nan 0.000 0.438 47 N N -0.373 118.337 118.700 0.017 0.000 2.320 47 N HA 0.231 4.973 4.740 0.003 0.000 0.237 47 N C 0.694 176.215 175.510 0.017 0.000 1.129 47 N CA 0.237 53.296 53.050 0.015 0.000 0.854 47 N CB 0.675 39.170 38.487 0.014 0.000 1.083 47 N HN 0.099 nan 8.380 nan 0.000 0.504 48 G N 0.610 109.422 108.800 0.020 0.000 2.155 48 G HA2 -0.334 3.628 3.960 0.003 0.000 0.257 48 G HA3 -0.334 3.628 3.960 0.003 0.000 0.257 48 G C -0.203 174.713 174.900 0.027 0.000 0.983 48 G CA -0.002 45.111 45.100 0.022 0.000 0.676 48 G HN 0.409 nan 8.290 nan 0.000 0.528 49 E N 0.401 120.619 120.200 0.029 0.000 2.437 49 E HA 0.483 4.835 4.350 0.003 0.000 0.263 49 E C 0.412 177.040 176.600 0.046 0.000 1.030 49 E CA 0.493 56.913 56.400 0.034 0.000 0.934 49 E CB 0.769 30.488 29.700 0.031 0.000 0.943 49 E HN 0.530 nan 8.360 nan 0.000 0.444 50 E N 2.183 122.413 120.200 0.050 0.000 2.292 50 E HA 0.414 4.766 4.350 0.003 0.000 0.272 50 E C -1.470 175.172 176.600 0.069 0.000 0.881 50 E CA -0.561 55.880 56.400 0.068 0.000 0.754 50 E CB 0.932 30.668 29.700 0.059 0.000 1.201 50 E HN 0.384 nan 8.360 nan 0.000 0.425 51 L N 2.950 124.233 121.223 0.099 0.000 2.354 51 L HA 0.638 4.980 4.340 0.003 0.000 0.264 51 L C -0.421 176.503 176.870 0.091 0.000 1.008 51 L CA -0.932 53.938 54.840 0.049 0.000 0.819 51 L CB 2.184 44.195 42.059 -0.080 0.000 1.339 51 L HN 0.406 nan 8.230 nan 0.000 0.420 52 K N 1.059 121.453 120.400 -0.010 0.000 2.464 52 K HA 0.786 5.108 4.320 0.003 0.000 0.253 52 K C -1.425 175.005 176.600 -0.284 0.000 0.933 52 K CA -0.609 55.600 56.287 -0.131 0.000 0.801 52 K CB 2.420 34.750 32.500 -0.283 0.000 1.271 52 K HN 0.699 nan 8.250 nan 0.000 0.430 53 A N 3.973 126.622 122.820 -0.286 0.000 2.260 53 A HA 0.604 4.926 4.320 0.003 0.000 0.314 53 A C -1.112 176.262 177.584 -0.350 0.000 1.257 53 A CA -0.531 51.368 52.037 -0.230 0.000 0.871 53 A CB -0.055 18.890 19.000 -0.092 0.000 1.166 53 A HN 0.554 nan 8.150 nan 0.000 0.522 54 F N 0.896 120.864 119.950 0.029 0.000 2.450 54 F HA 0.437 4.966 4.527 0.003 0.000 0.328 54 F C 0.712 176.530 175.800 0.031 0.000 1.068 54 F CA -0.546 57.473 58.000 0.032 0.000 1.007 54 F CB 1.533 40.550 39.000 0.028 0.000 1.251 54 F HN 0.655 nan 8.300 nan 0.000 0.492 55 N N -0.230 118.615 118.700 0.241 0.000 2.408 55 N HA 0.340 5.082 4.740 0.003 0.000 0.280 55 N C 0.620 176.214 175.510 0.139 0.000 1.002 55 N CA -0.592 52.546 53.050 0.147 0.000 0.907 55 N CB 1.582 40.138 38.487 0.116 0.000 1.161 55 N HN 0.492 nan 8.380 nan 0.000 0.488 56 V N 2.586 122.564 119.914 0.108 0.000 2.343 56 V HA -0.166 3.956 4.120 0.003 0.000 0.247 56 V C 1.946 178.105 176.094 0.107 0.000 1.051 56 V CA 1.306 63.663 62.300 0.095 0.000 1.036 56 V CB -0.615 31.248 31.823 0.068 0.000 0.654 56 V HN 0.651 nan 8.190 nan 0.000 0.451 57 R N 0.341 120.901 120.500 0.100 0.000 2.152 57 R HA -0.112 4.230 4.340 0.003 0.000 0.232 57 R C 2.051 178.448 176.300 0.162 0.000 1.117 57 R CA 1.552 57.725 56.100 0.122 0.000 0.981 57 R CB -0.572 29.782 30.300 0.091 0.000 0.870 57 R HN 0.564 nan 8.270 nan 0.000 0.451 58 D N 0.099 120.579 120.400 0.132 0.000 2.097 58 D HA -0.097 4.545 4.640 0.003 0.000 0.195 58 D C 1.945 178.307 176.300 0.103 0.000 0.989 58 D CA 1.521 55.592 54.000 0.117 0.000 0.827 58 D CB -0.552 40.316 40.800 0.114 0.000 0.966 58 D HN 0.320 nan 8.370 nan 0.000 0.456 59 G N -0.156 108.704 108.800 0.100 0.000 2.491 59 G HA2 -0.351 3.611 3.960 0.003 0.000 0.218 59 G HA3 -0.351 3.611 3.960 0.003 0.000 0.218 59 G C 1.646 176.595 174.900 0.082 0.000 1.180 59 G CA 1.049 46.188 45.100 0.065 0.000 0.774 59 G HN 0.337 nan 8.290 nan 0.000 0.562 60 Y N 1.792 122.104 120.300 0.020 0.000 2.128 60 Y HA -0.108 4.442 4.550 0.000 0.000 0.284 60 Y C 2.867 178.781 175.900 0.023 0.000 1.154 60 Y CA 1.913 60.025 58.100 0.020 0.000 1.149 60 Y CB -0.482 37.994 38.460 0.027 0.000 0.976 60 Y HN 0.154 nan 8.280 nan 0.000 0.505 61 G N 0.296 109.157 108.800 0.101 0.000 2.440 61 G HA2 -0.275 3.687 3.960 0.003 0.000 0.218 61 G HA3 -0.275 3.687 3.960 0.003 0.000 0.218 61 G C 1.676 176.546 174.900 -0.051 0.000 1.154 61 G CA 1.394 46.509 45.100 0.025 0.000 0.767 61 G HN 0.511 nan 8.290 nan 0.000 0.552 62 I N -0.005 120.546 120.570 -0.030 0.000 2.179 62 I HA -0.141 4.031 4.170 0.003 0.000 0.242 62 I C 3.012 179.082 176.117 -0.078 0.000 1.088 62 I CA 0.746 62.022 61.300 -0.040 0.000 1.357 62 I CB -0.170 37.815 38.000 -0.024 0.000 1.051 62 I HN 0.006 nan 8.210 nan 0.000 0.409 63 R N 0.380 120.811 120.500 -0.115 0.000 2.083 63 R HA -0.179 4.163 4.340 0.003 0.000 0.237 63 R C 2.378 178.566 176.300 -0.186 0.000 1.137 63 R CA 1.596 57.609 56.100 -0.146 0.000 0.951 63 R CB -1.489 28.708 30.300 -0.171 0.000 0.851 63 R HN 0.425 nan 8.270 nan 0.000 0.434 64 C N 0.208 119.336 119.300 -0.286 0.000 2.413 64 C HA -0.095 4.367 4.460 0.003 0.000 0.276 64 C C 2.913 177.832 174.990 -0.119 0.000 1.236 64 C CA 0.793 59.666 59.018 -0.242 0.000 1.735 64 C CB -1.187 26.376 27.740 -0.294 0.000 2.031 64 C HN 0.577 nan 8.230 nan 0.000 0.474 65 A N 0.179 122.946 122.820 -0.088 0.000 1.877 65 A HA -0.129 4.193 4.320 0.003 0.000 0.216 65 A C 2.095 179.654 177.584 -0.041 0.000 1.186 65 A CA 1.567 53.575 52.037 -0.048 0.000 0.620 65 A CB -0.651 18.330 19.000 -0.031 0.000 0.822 65 A HN 0.618 nan 8.150 nan 0.000 0.443 66 L N -0.040 121.155 121.223 -0.047 0.000 2.141 66 L HA -0.133 4.209 4.340 0.003 0.000 0.209 66 L C 2.716 179.566 176.870 -0.034 0.000 1.094 66 L CA 1.667 56.487 54.840 -0.032 0.000 0.763 66 L CB -0.556 41.484 42.059 -0.032 0.000 0.908 66 L HN 0.652 nan 8.230 nan 0.000 0.437 67 T N -5.776 108.747 114.554 -0.051 0.000 3.113 67 T HA 0.023 4.375 4.350 0.003 0.000 0.256 67 T C 1.281 175.960 174.700 -0.034 0.000 1.131 67 T CA 0.463 62.537 62.100 -0.044 0.000 1.074 67 T CB 0.067 68.901 68.868 -0.058 0.000 0.944 67 T HN 0.089 nan 8.240 nan 0.000 0.516 68 S N 1.605 117.285 115.700 -0.033 0.000 2.588 68 S HA 0.291 4.763 4.470 0.003 0.000 0.245 68 S C 0.082 174.672 174.600 -0.017 0.000 1.021 68 S CA -0.219 57.967 58.200 -0.024 0.000 1.006 68 S CB -0.266 62.919 63.200 -0.025 0.000 0.830 68 S HN 0.581 nan 8.310 nan 0.000 0.468 69 D N 1.182 121.574 120.400 -0.015 0.000 2.907 69 D HA -0.173 4.469 4.640 0.003 0.000 0.226 69 D C -0.685 175.610 176.300 -0.010 0.000 1.141 69 D CA 0.572 54.566 54.000 -0.010 0.000 0.779 69 D CB -1.593 39.202 40.800 -0.008 0.000 1.095 69 D HN 0.512 nan 8.370 nan 0.000 0.430 70 I N 0.840 121.403 120.570 -0.011 0.000 2.382 70 I HA 0.220 4.392 4.170 0.003 0.000 0.285 70 I C 0.709 176.822 176.117 -0.007 0.000 1.007 70 I CA -0.932 60.362 61.300 -0.010 0.000 1.142 70 I CB 1.421 39.414 38.000 -0.010 0.000 1.289 70 I HN -0.092 nan 8.210 nan 0.000 0.453 71 E N 4.853 125.048 120.200 -0.009 0.000 2.383 71 E HA 0.335 4.686 4.350 0.003 0.000 0.264 71 E C -0.830 175.770 176.600 0.001 0.000 1.050 71 E CA -0.090 56.308 56.400 -0.003 0.000 0.896 71 E CB 2.132 31.808 29.700 -0.040 0.000 0.982 71 E HN 0.228 nan 8.360 nan 0.000 0.424 72 V N 1.617 121.548 119.914 0.029 0.000 2.531 72 V HA 0.648 4.769 4.120 0.003 0.000 0.301 72 V C -0.220 175.916 176.094 0.071 0.000 1.034 72 V CA -0.715 61.602 62.300 0.029 0.000 0.865 72 V CB 1.633 33.465 31.823 0.014 0.000 0.995 72 V HN 0.746 nan 8.190 nan 0.000 0.424 73 A N 5.331 128.188 122.820 0.062 0.000 2.469 73 A HA 0.970 5.292 4.320 0.003 0.000 0.299 73 A C -1.124 176.514 177.584 0.091 0.000 1.098 73 A CA -0.644 51.471 52.037 0.129 0.000 0.737 73 A CB 1.537 20.634 19.000 0.161 0.000 1.312 73 A HN 0.729 nan 8.150 nan 0.000 0.414 74 I N 1.115 121.771 120.570 0.144 0.000 2.509 74 I HA 0.456 4.628 4.170 0.003 0.000 0.293 74 I C -1.133 175.109 176.117 0.209 0.000 1.020 74 I CA -0.373 60.994 61.300 0.112 0.000 1.088 74 I CB 1.923 39.976 38.000 0.088 0.000 1.267 74 I HN 0.475 nan 8.210 nan 0.000 0.430 75 I N 4.696 125.356 120.570 0.149 0.000 2.468 75 I HA 0.362 4.534 4.170 0.003 0.000 0.285 75 I C -0.362 175.846 176.117 0.151 0.000 1.039 75 I CA -0.274 61.142 61.300 0.192 0.000 1.074 75 I CB 2.122 40.226 38.000 0.173 0.000 1.228 75 I HN 0.453 nan 8.210 nan 0.000 0.436 76 T N 2.859 117.503 114.554 0.150 0.000 2.900 76 T HA 0.480 4.832 4.350 0.003 0.000 0.295 76 T C 0.969 175.732 174.700 0.106 0.000 1.044 76 T CA -0.185 61.987 62.100 0.120 0.000 0.995 76 T CB 1.803 70.740 68.868 0.114 0.000 1.072 76 T HN 0.723 nan 8.240 nan 0.000 0.473 77 G N 2.775 111.626 108.800 0.086 0.000 2.421 77 G HA2 0.071 4.033 3.960 0.003 0.000 0.217 77 G HA3 0.071 4.033 3.960 0.003 0.000 0.217 77 G C 0.770 175.708 174.900 0.062 0.000 1.143 77 G CA 0.293 45.434 45.100 0.069 0.000 0.784 77 G HN 0.637 nan 8.290 nan 0.000 0.541 78 R N -0.492 120.046 120.500 0.063 0.000 2.541 78 R HA 0.595 4.937 4.340 0.003 0.000 0.263 78 R C -0.482 175.857 176.300 0.066 0.000 1.112 78 R CA -0.450 55.684 56.100 0.057 0.000 1.170 78 R CB 0.752 31.082 30.300 0.051 0.000 1.167 78 R HN 0.044 nan 8.270 nan 0.000 0.582 79 K N 0.288 120.722 120.400 0.058 0.000 2.565 79 K HA 0.554 4.876 4.320 0.003 0.000 0.249 79 K C -2.078 174.555 176.600 0.054 0.000 0.958 79 K CA -0.403 55.919 56.287 0.058 0.000 0.806 79 K CB 1.890 34.420 32.500 0.050 0.000 1.194 79 K HN 0.704 nan 8.250 nan 0.000 0.434 80 A N 3.343 126.200 122.820 0.062 0.000 2.547 80 A HA 0.304 4.626 4.320 0.003 0.000 0.297 80 A C -0.082 177.539 177.584 0.061 0.000 1.056 80 A CA -0.713 51.361 52.037 0.062 0.000 0.688 80 A CB 1.742 20.788 19.000 0.077 0.000 1.282 80 A HN 0.793 nan 8.150 nan 0.000 0.400 81 K N 1.395 121.824 120.400 0.049 0.000 2.147 81 K HA -0.159 4.162 4.320 0.003 0.000 0.205 81 K C 1.636 178.266 176.600 0.050 0.000 1.049 81 K CA 2.581 58.891 56.287 0.038 0.000 0.936 81 K CB -0.692 31.825 32.500 0.029 0.000 0.722 81 K HN 0.931 nan 8.250 nan 0.000 0.446 82 L N -1.714 119.556 121.223 0.078 0.000 2.127 82 L HA -0.052 4.290 4.340 0.003 0.000 0.211 82 L C 1.792 178.745 176.870 0.138 0.000 1.089 82 L CA 1.396 56.303 54.840 0.113 0.000 0.757 82 L CB -0.921 41.227 42.059 0.149 0.000 0.899 82 L HN -0.084 nan 8.230 nan 0.000 0.434 83 V N 0.226 120.228 119.914 0.147 0.000 2.453 83 V HA -0.158 3.963 4.120 0.003 0.000 0.247 83 V C 2.632 178.735 176.094 0.016 0.000 1.048 83 V CA 1.777 64.158 62.300 0.135 0.000 1.049 83 V CB -0.674 31.252 31.823 0.171 0.000 0.672 83 V HN 0.521 nan 8.190 nan 0.000 0.457 84 E N 0.200 120.408 120.200 0.014 0.000 2.085 84 E HA -0.252 4.100 4.350 0.003 0.000 0.194 84 E C 1.938 178.513 176.600 -0.043 0.000 0.994 84 E CA 1.603 57.990 56.400 -0.021 0.000 0.801 84 E CB -0.216 29.476 29.700 -0.015 0.000 0.743 84 E HN 0.589 nan 8.360 nan 0.000 0.453 85 D N 0.231 120.614 120.400 -0.029 0.000 2.117 85 D HA -0.159 4.483 4.640 0.003 0.000 0.197 85 D C 1.975 178.219 176.300 -0.094 0.000 0.987 85 D CA 0.981 54.956 54.000 -0.041 0.000 0.829 85 D CB -0.188 40.607 40.800 -0.009 0.000 0.961 85 D HN -0.049 nan 8.370 nan 0.000 0.460 86 R N 0.570 120.973 120.500 -0.161 0.000 2.081 86 R HA -0.053 4.289 4.340 0.003 0.000 0.235 86 R C 2.182 178.324 176.300 -0.264 0.000 1.131 86 R CA 1.275 57.169 56.100 -0.342 0.000 0.960 86 R CB -0.997 28.787 30.300 -0.860 0.000 0.856 86 R HN 0.180 nan 8.270 nan 0.000 0.436 87 C N -0.095 119.091 119.300 -0.189 0.000 2.432 87 C HA 0.016 4.478 4.460 0.003 0.000 0.277 87 C C 2.769 177.698 174.990 -0.102 0.000 1.249 87 C CA 0.772 59.713 59.018 -0.128 0.000 1.725 87 C CB -1.301 26.387 27.740 -0.088 0.000 2.028 87 C HN 0.684 nan 8.230 nan 0.000 0.477 88 A N 0.448 123.214 122.820 -0.090 0.000 1.873 88 A HA -0.258 4.064 4.320 0.003 0.000 0.218 88 A C 2.181 179.723 177.584 -0.069 0.000 1.193 88 A CA 2.831 54.825 52.037 -0.072 0.000 0.629 88 A CB -1.386 17.578 19.000 -0.059 0.000 0.826 88 A HN 0.572 nan 8.150 nan 0.000 0.447 89 T N 0.276 114.782 114.554 -0.079 0.000 2.699 89 T HA -0.132 4.220 4.350 0.003 0.000 0.268 89 T C 1.655 176.315 174.700 -0.067 0.000 1.036 89 T CA 1.692 63.750 62.100 -0.070 0.000 1.147 89 T CB -0.348 68.471 68.868 -0.082 0.000 0.862 89 T HN 0.382 nan 8.240 nan 0.000 0.446 90 L N -0.279 120.893 121.223 -0.086 0.000 2.446 90 L HA 0.282 4.624 4.340 0.003 0.000 0.219 90 L C 1.929 178.765 176.870 -0.058 0.000 1.116 90 L CA 0.467 55.263 54.840 -0.073 0.000 0.844 90 L CB -0.205 41.798 42.059 -0.093 0.000 0.970 90 L HN 0.505 nan 8.230 nan 0.000 0.457 91 G N 0.955 109.720 108.800 -0.057 0.000 2.131 91 G HA2 -0.249 3.712 3.960 0.003 0.000 0.223 91 G HA3 -0.249 3.712 3.960 0.003 0.000 0.223 91 G C 0.129 175.006 174.900 -0.039 0.000 0.990 91 G CA -0.402 44.670 45.100 -0.046 0.000 0.671 91 G HN 0.235 nan 8.290 nan 0.000 0.521 92 I N 1.875 122.418 120.570 -0.045 0.000 2.396 92 I HA 0.310 4.482 4.170 0.003 0.000 0.289 92 I C 1.709 177.792 176.117 -0.058 0.000 1.056 92 I CA 0.632 61.918 61.300 -0.023 0.000 1.365 92 I CB 1.306 39.292 38.000 -0.023 0.000 1.407 92 I HN 0.257 nan 8.210 nan 0.000 0.509 93 T N 0.254 114.760 114.554 -0.080 0.000 3.044 93 T HA 0.183 4.535 4.350 0.003 0.000 0.260 93 T C 0.285 174.719 174.700 -0.443 0.000 1.019 93 T CA -0.036 61.913 62.100 -0.253 0.000 0.921 93 T CB -0.230 68.450 68.868 -0.314 0.000 1.053 93 T HN 0.489 nan 8.240 nan 0.000 0.533 94 H N 1.000 120.036 119.070 -0.056 0.000 2.718 94 H HA 0.690 5.248 4.556 0.003 0.000 0.295 94 H C -1.206 174.078 175.328 -0.072 0.000 1.051 94 H CA -0.813 55.192 56.048 -0.072 0.000 1.260 94 H CB 1.294 31.082 29.762 0.043 0.000 1.403 94 H HN 0.127 nan 8.280 nan 0.000 0.488 95 L N 3.979 125.101 121.223 -0.169 0.000 2.439 95 L HA 0.427 4.769 4.340 0.003 0.000 0.270 95 L C -1.990 174.734 176.870 -0.243 0.000 0.972 95 L CA -0.733 54.052 54.840 -0.091 0.000 0.836 95 L CB 0.715 42.731 42.059 -0.071 0.000 1.255 95 L HN 0.455 nan 8.230 nan 0.000 0.404 96 Y N 3.713 124.052 120.300 0.065 0.000 2.338 96 Y HA 0.603 5.155 4.550 0.003 0.000 0.328 96 Y C 0.021 175.958 175.900 0.061 0.000 0.965 96 Y CA -0.507 57.631 58.100 0.064 0.000 1.208 96 Y CB 1.589 40.097 38.460 0.079 0.000 1.132 96 Y HN 0.532 nan 8.280 nan 0.000 0.469 97 Q N 0.745 120.642 119.800 0.162 0.000 2.241 97 Q HA 0.563 4.905 4.340 0.003 0.000 0.262 97 Q C 0.591 176.657 176.000 0.111 0.000 1.014 97 Q CA -0.545 55.331 55.803 0.122 0.000 0.885 97 Q CB 2.047 30.834 28.738 0.081 0.000 1.311 97 Q HN 0.975 nan 8.270 nan 0.000 0.461 98 G N 1.203 110.057 108.800 0.090 0.000 2.176 98 G HA2 -0.278 3.683 3.960 0.003 0.000 0.252 98 G HA3 -0.278 3.683 3.960 0.003 0.000 0.252 98 G C -0.217 174.728 174.900 0.075 0.000 1.024 98 G CA 0.324 45.468 45.100 0.072 0.000 0.755 98 G HN 0.388 nan 8.290 nan 0.000 0.507 99 Q N -0.024 119.828 119.800 0.087 0.000 2.394 99 Q HA 0.720 5.062 4.340 0.003 0.000 0.259 99 Q C 0.893 176.929 176.000 0.060 0.000 1.021 99 Q CA -0.069 55.782 55.803 0.080 0.000 0.805 99 Q CB 1.291 30.092 28.738 0.105 0.000 1.226 99 Q HN 0.088 nan 8.270 nan 0.000 0.476 100 S N 2.395 118.121 115.700 0.043 0.000 2.539 100 S HA 0.173 4.645 4.470 0.003 0.000 0.221 100 S C 0.029 174.638 174.600 0.016 0.000 0.987 100 S CA -0.205 58.013 58.200 0.030 0.000 0.929 100 S CB 0.201 63.417 63.200 0.026 0.000 0.832 100 S HN 0.508 nan 8.310 nan 0.000 0.492 101 N N 1.963 120.671 118.700 0.013 0.000 2.621 101 N HA 0.231 4.973 4.740 0.003 0.000 0.237 101 N C 0.444 175.949 175.510 -0.008 0.000 0.997 101 N CA -0.166 52.882 53.050 -0.004 0.000 0.918 101 N CB 0.576 39.060 38.487 -0.004 0.000 1.122 101 N HN 0.084 nan 8.380 nan 0.000 0.510 102 K N 2.208 122.596 120.400 -0.020 0.000 2.362 102 K HA 0.027 4.349 4.320 0.003 0.000 0.200 102 K C 1.470 178.052 176.600 -0.030 0.000 1.046 102 K CA 0.523 56.800 56.287 -0.018 0.000 0.952 102 K CB 0.353 32.850 32.500 -0.006 0.000 0.753 102 K HN 0.475 nan 8.250 nan 0.000 0.466 103 L N 0.962 122.157 121.223 -0.047 0.000 2.127 103 L HA -0.201 4.140 4.340 0.003 0.000 0.211 103 L C 2.209 179.113 176.870 0.055 0.000 1.089 103 L CA 1.115 55.964 54.840 0.015 0.000 0.757 103 L CB -0.400 41.647 42.059 -0.021 0.000 0.899 103 L HN 0.188 nan 8.230 nan 0.000 0.434 104 I N -0.476 120.096 120.570 0.003 0.000 2.202 104 I HA -0.267 3.905 4.170 0.003 0.000 0.242 104 I C 2.762 178.834 176.117 -0.075 0.000 1.091 104 I CA 1.222 62.513 61.300 -0.015 0.000 1.368 104 I CB -0.492 37.507 38.000 -0.003 0.000 1.058 104 I HN 0.192 nan 8.210 nan 0.000 0.410 105 A N 0.522 123.244 122.820 -0.163 0.000 1.930 105 A HA -0.223 4.098 4.320 0.003 0.000 0.217 105 A C 2.289 179.619 177.584 -0.423 0.000 1.175 105 A CA 1.121 52.836 52.037 -0.537 0.000 0.627 105 A CB -0.997 17.547 19.000 -0.761 0.000 0.815 105 A HN 0.459 nan 8.150 nan 0.000 0.443 106 F N 1.086 120.860 119.950 -0.295 0.000 2.095 106 F HA -0.234 4.294 4.527 0.003 0.000 0.298 106 F C 2.609 178.324 175.800 -0.141 0.000 1.104 106 F CA 1.909 59.801 58.000 -0.180 0.000 1.232 106 F CB -0.058 38.866 39.000 -0.126 0.000 0.987 106 F HN 0.224 nan 8.300 nan 0.000 0.475 107 S N -0.243 115.369 115.700 -0.147 0.000 2.356 107 S HA -0.278 4.194 4.470 0.003 0.000 0.223 107 S C 1.567 176.060 174.600 -0.179 0.000 1.032 107 S CA 1.709 59.786 58.200 -0.206 0.000 1.005 107 S CB -0.570 62.580 63.200 -0.082 0.000 0.867 107 S HN 0.599 nan 8.310 nan 0.000 0.449 108 D N 0.925 121.253 120.400 -0.120 0.000 2.117 108 D HA -0.049 4.593 4.640 0.003 0.000 0.197 108 D C 1.923 178.225 176.300 0.004 0.000 0.987 108 D CA 0.757 54.743 54.000 -0.024 0.000 0.829 108 D CB -0.201 40.641 40.800 0.071 0.000 0.961 108 D HN 0.227 nan 8.370 nan 0.000 0.460 109 L N 0.014 121.204 121.223 -0.055 0.000 2.017 109 L HA -0.134 4.208 4.340 0.003 0.000 0.208 109 L C 2.358 179.156 176.870 -0.121 0.000 1.073 109 L CA 0.985 55.820 54.840 -0.009 0.000 0.745 109 L CB -0.271 41.767 42.059 -0.035 0.000 0.894 109 L HN 0.248 nan 8.230 nan 0.000 0.432 110 L N -0.104 120.964 121.223 -0.258 0.000 2.083 110 L HA -0.207 4.134 4.340 0.003 0.000 0.209 110 L C 3.038 179.811 176.870 -0.163 0.000 1.083 110 L CA 1.616 56.291 54.840 -0.275 0.000 0.752 110 L CB -1.074 40.711 42.059 -0.457 0.000 0.899 110 L HN 0.364 nan 8.230 nan 0.000 0.433 111 E N 0.961 121.083 120.200 -0.130 0.000 2.047 111 E HA -0.241 4.111 4.350 0.003 0.000 0.191 111 E C 2.134 178.711 176.600 -0.038 0.000 0.987 111 E CA 1.506 57.861 56.400 -0.074 0.000 0.799 111 E CB -0.490 29.177 29.700 -0.055 0.000 0.752 111 E HN 0.490 nan 8.360 nan 0.000 0.449 112 K N -0.563 119.830 120.400 -0.012 0.000 2.097 112 K HA 0.047 4.368 4.320 0.003 0.000 0.206 112 K C 2.172 178.774 176.600 0.003 0.000 1.049 112 K CA 1.403 57.704 56.287 0.023 0.000 0.933 112 K CB -0.114 32.438 32.500 0.088 0.000 0.717 112 K HN 0.321 nan 8.250 nan 0.000 0.442 113 L N -0.139 121.060 121.223 -0.041 0.000 2.585 113 L HA 0.200 4.542 4.340 0.003 0.000 0.226 113 L C 0.346 177.185 176.870 -0.051 0.000 1.113 113 L CA -0.181 54.625 54.840 -0.057 0.000 0.876 113 L CB 0.039 42.026 42.059 -0.121 0.000 1.072 113 L HN 0.100 nan 8.230 nan 0.000 0.468 114 A N 1.573 124.360 122.820 -0.055 0.000 2.362 114 A HA -0.234 4.088 4.320 0.003 0.000 0.290 114 A C -0.232 177.318 177.584 -0.056 0.000 1.441 114 A CA 0.736 52.741 52.037 -0.052 0.000 0.743 114 A CB -1.963 17.017 19.000 -0.034 0.000 1.125 114 A HN 0.438 nan 8.150 nan 0.000 0.378 115 I N -0.044 120.479 120.570 -0.077 0.000 2.582 115 I HA 0.714 4.886 4.170 0.003 0.000 0.292 115 I C 0.378 176.448 176.117 -0.078 0.000 1.066 115 I CA -0.213 61.047 61.300 -0.067 0.000 1.053 115 I CB 1.808 39.769 38.000 -0.065 0.000 1.241 115 I HN 0.946 nan 8.210 nan 0.000 0.421 116 A N 7.853 130.644 122.820 -0.049 0.000 2.388 116 A HA 0.488 4.810 4.320 0.003 0.000 0.257 116 A C -2.011 175.564 177.584 -0.015 0.000 1.095 116 A CA -1.172 50.842 52.037 -0.039 0.000 0.791 116 A CB -0.087 18.901 19.000 -0.020 0.000 1.029 116 A HN 0.671 nan 8.150 nan 0.000 0.489 117 P HA -0.218 nan 4.420 nan 0.000 0.217 117 P C 1.228 178.580 177.300 0.086 0.000 1.148 117 P CA 1.625 64.788 63.100 0.105 0.000 0.828 117 P CB 0.117 31.910 31.700 0.155 0.000 0.783 118 E N -0.694 119.532 120.200 0.044 0.000 2.333 118 E HA -0.158 4.193 4.350 0.003 0.000 0.198 118 E C 0.645 177.264 176.600 0.032 0.000 1.007 118 E CA 1.034 57.455 56.400 0.034 0.000 0.845 118 E CB -1.034 28.678 29.700 0.020 0.000 0.766 118 E HN 0.350 nan 8.360 nan 0.000 0.507 119 N N 1.018 119.736 118.700 0.030 0.000 2.276 119 N HA 0.113 4.855 4.740 0.003 0.000 0.212 119 N C -0.517 175.015 175.510 0.037 0.000 1.127 119 N CA 0.047 53.111 53.050 0.023 0.000 0.834 119 N CB 1.379 39.870 38.487 0.007 0.000 1.014 119 N HN -0.020 nan 8.380 nan 0.000 0.491 120 V N 0.787 120.743 119.914 0.069 0.000 2.513 120 V HA 0.678 4.800 4.120 0.003 0.000 0.299 120 V C 0.052 176.207 176.094 0.102 0.000 1.035 120 V CA -1.109 61.253 62.300 0.104 0.000 0.889 120 V CB 1.663 33.609 31.823 0.204 0.000 0.988 120 V HN 0.116 nan 8.190 nan 0.000 0.440 121 A N 3.999 126.875 122.820 0.094 0.000 2.325 121 A HA 0.837 5.159 4.320 0.003 0.000 0.333 121 A C -1.448 176.221 177.584 0.141 0.000 1.155 121 A CA -0.536 51.561 52.037 0.100 0.000 0.814 121 A CB 1.046 20.084 19.000 0.063 0.000 1.206 121 A HN 0.896 nan 8.150 nan 0.000 0.482 122 Y N 1.376 121.686 120.300 0.017 0.000 2.386 122 Y HA 0.519 5.072 4.550 0.004 0.000 0.334 122 Y C -1.097 174.822 175.900 0.032 0.000 1.002 122 Y CA -0.681 57.422 58.100 0.005 0.000 1.068 122 Y CB 2.052 40.471 38.460 -0.067 0.000 1.203 122 Y HN 0.478 nan 8.280 nan 0.000 0.443 123 V N 6.170 126.058 119.914 -0.044 0.000 2.347 123 V HA 0.756 4.878 4.120 0.003 0.000 0.280 123 V C 0.261 176.419 176.094 0.107 0.000 1.021 123 V CA -0.104 62.237 62.300 0.069 0.000 0.847 123 V CB 0.758 32.584 31.823 0.006 0.000 0.990 123 V HN 0.930 nan 8.190 nan 0.000 0.444 124 G N 2.549 111.521 108.800 0.287 0.000 2.816 124 G HA2 0.670 4.632 3.960 0.003 0.000 0.288 124 G HA3 0.670 4.632 3.960 0.003 0.000 0.288 124 G C -0.249 174.753 174.900 0.171 0.000 1.334 124 G CA 0.075 45.355 45.100 0.299 0.000 0.978 124 G HN 0.626 nan 8.290 nan 0.000 0.493 125 D N -1.719 118.769 120.400 0.147 0.000 2.460 125 D HA 0.131 4.773 4.640 0.003 0.000 0.263 125 D C -0.725 175.641 176.300 0.109 0.000 1.209 125 D CA 0.071 54.134 54.000 0.104 0.000 0.818 125 D CB 1.037 41.884 40.800 0.078 0.000 1.239 125 D HN 0.239 nan 8.370 nan 0.000 0.530 126 D N -0.219 120.244 120.400 0.106 0.000 2.596 126 D HA 0.320 4.962 4.640 0.003 0.000 0.262 126 D C 1.427 177.748 176.300 0.036 0.000 1.210 126 D CA -0.637 53.403 54.000 0.066 0.000 0.873 126 D CB 1.853 42.683 40.800 0.049 0.000 1.408 126 D HN -0.160 nan 8.370 nan 0.000 0.441 127 L N 1.004 122.195 121.223 -0.053 0.000 2.127 127 L HA -0.102 4.240 4.340 0.003 0.000 0.211 127 L C 2.305 179.192 176.870 0.028 0.000 1.089 127 L CA 0.694 55.513 54.840 -0.035 0.000 0.757 127 L CB -0.324 41.653 42.059 -0.137 0.000 0.899 127 L HN 0.465 nan 8.230 nan 0.000 0.434 128 I N 0.213 120.788 120.570 0.009 0.000 2.530 128 I HA -0.292 3.880 4.170 0.003 0.000 0.257 128 I C 1.861 177.978 176.117 -0.000 0.000 1.179 128 I CA 1.571 62.877 61.300 0.010 0.000 1.440 128 I CB -0.315 37.695 38.000 0.017 0.000 1.087 128 I HN 0.235 nan 8.210 nan 0.000 0.440 129 D N -0.846 119.569 120.400 0.025 0.000 2.289 129 D HA -0.181 4.461 4.640 0.003 0.000 0.207 129 D C 1.773 177.946 176.300 -0.211 0.000 0.966 129 D CA 0.504 54.465 54.000 -0.064 0.000 0.868 129 D CB -0.359 40.514 40.800 0.121 0.000 0.943 129 D HN 0.580 nan 8.370 nan 0.000 0.514 130 W N 2.218 123.389 121.300 -0.215 0.000 2.355 130 W HA -0.113 4.548 4.660 0.003 0.000 0.309 130 W C -1.247 175.117 176.519 -0.257 0.000 1.206 130 W CA 0.932 58.149 57.345 -0.214 0.000 1.284 130 W CB -1.000 28.380 29.460 -0.133 0.000 1.145 130 W HN 0.005 nan 8.180 nan 0.000 0.502 131 P HA -0.224 nan 4.420 nan 0.000 0.216 131 P C 1.779 178.683 177.300 -0.660 0.000 1.154 131 P CA 2.228 65.034 63.100 -0.490 0.000 0.865 131 P CB -0.253 31.297 31.700 -0.250 0.000 0.789 132 V N -1.494 117.978 119.914 -0.736 0.000 2.379 132 V HA -0.201 3.921 4.120 0.003 0.000 0.245 132 V C 2.386 177.847 176.094 -1.055 0.000 1.044 132 V CA 1.695 63.386 62.300 -1.016 0.000 1.036 132 V CB -1.099 30.080 31.823 -1.073 0.000 0.664 132 V HN 0.078 nan 8.190 nan 0.000 0.453 133 M N -0.229 118.754 119.600 -1.029 0.000 2.149 133 M HA -0.248 4.234 4.480 0.003 0.000 0.261 133 M C 2.234 177.996 176.300 -0.897 0.000 1.064 133 M CA 1.962 56.794 55.300 -0.780 0.000 1.102 133 M CB -0.497 31.843 32.600 -0.434 0.000 1.369 133 M HN 0.372 nan 8.290 nan 0.000 0.408 134 E N 0.544 119.878 120.200 -1.443 0.000 2.209 134 E HA -0.200 4.152 4.350 0.003 0.000 0.196 134 E C 1.532 177.814 176.600 -0.531 0.000 0.993 134 E CA 1.019 56.712 56.400 -1.178 0.000 0.819 134 E CB 0.205 29.198 29.700 -1.178 0.000 0.745 134 E HN 0.443 nan 8.360 nan 0.000 0.477 135 K N 0.259 120.363 120.400 -0.493 0.000 2.323 135 K HA 0.049 4.371 4.320 0.003 0.000 0.197 135 K C 1.010 177.545 176.600 -0.108 0.000 1.043 135 K CA 0.422 56.563 56.287 -0.244 0.000 0.997 135 K CB 0.713 33.095 32.500 -0.196 0.000 0.807 135 K HN 0.078 nan 8.250 nan 0.000 0.497 136 V N -2.080 117.737 119.914 -0.162 0.000 3.134 136 V HA 0.433 4.555 4.120 0.003 0.000 0.313 136 V C 1.464 177.562 176.094 0.005 0.000 1.069 136 V CA -0.234 62.058 62.300 -0.013 0.000 1.048 136 V CB 1.096 32.919 31.823 0.001 0.000 1.119 136 V HN 0.144 nan 8.190 nan 0.000 0.461 137 G N 0.720 109.546 108.800 0.043 0.000 2.402 137 G HA2 -0.017 3.945 3.960 0.003 0.000 0.216 137 G HA3 -0.017 3.945 3.960 0.003 0.000 0.216 137 G C 0.356 175.282 174.900 0.044 0.000 1.162 137 G CA 1.192 46.315 45.100 0.038 0.000 0.777 137 G HN 0.789 nan 8.290 nan 0.000 0.539 138 L N 1.732 122.989 121.223 0.057 0.000 2.427 138 L HA 0.516 4.858 4.340 0.003 0.000 0.264 138 L C -0.039 176.894 176.870 0.106 0.000 0.989 138 L CA -0.917 53.968 54.840 0.075 0.000 0.865 138 L CB 1.695 43.789 42.059 0.059 0.000 1.209 138 L HN 0.072 nan 8.230 nan 0.000 0.430 139 S N 3.629 119.402 115.700 0.120 0.000 2.537 139 S HA 0.837 5.309 4.470 0.003 0.000 0.275 139 S C -0.351 174.374 174.600 0.207 0.000 1.272 139 S CA -0.640 57.656 58.200 0.161 0.000 1.050 139 S CB 1.582 64.883 63.200 0.169 0.000 0.961 139 S HN 0.376 nan 8.310 nan 0.000 0.496 140 V N 1.977 122.023 119.914 0.220 0.000 2.588 140 V HA 0.780 4.902 4.120 0.003 0.000 0.304 140 V C 0.099 176.291 176.094 0.164 0.000 1.042 140 V CA -0.758 61.663 62.300 0.201 0.000 0.877 140 V CB 1.483 33.435 31.823 0.214 0.000 0.996 140 V HN 1.200 nan 8.190 nan 0.000 0.425 141 A N 4.048 126.922 122.820 0.091 0.000 2.317 141 A HA 0.845 5.167 4.320 0.003 0.000 0.327 141 A C -0.094 177.487 177.584 -0.005 0.000 1.178 141 A CA -0.567 51.505 52.037 0.059 0.000 0.817 141 A CB 1.451 20.470 19.000 0.031 0.000 1.189 141 A HN 1.398 nan 8.150 nan 0.000 0.489 142 V N 0.525 120.446 119.914 0.011 0.000 3.096 142 V HA 0.473 4.595 4.120 0.003 0.000 0.306 142 V C 1.485 177.551 176.094 -0.047 0.000 1.088 142 V CA 0.281 62.569 62.300 -0.021 0.000 1.129 142 V CB 0.115 31.941 31.823 0.005 0.000 1.014 142 V HN 1.494 nan 8.190 nan 0.000 0.486 143 A N 2.408 125.189 122.820 -0.066 0.000 1.927 143 A HA -0.203 4.119 4.320 0.003 0.000 0.220 143 A C 1.485 179.040 177.584 -0.048 0.000 1.185 143 A CA 2.151 54.146 52.037 -0.070 0.000 0.639 143 A CB -0.851 18.116 19.000 -0.056 0.000 0.820 143 A HN 1.219 nan 8.150 nan 0.000 0.451 144 D N -0.930 119.451 120.400 -0.031 0.000 2.615 144 D HA 0.512 5.154 4.640 0.003 0.000 0.236 144 D C 0.395 176.685 176.300 -0.017 0.000 1.233 144 D CA 0.295 54.278 54.000 -0.028 0.000 0.829 144 D CB -0.674 40.113 40.800 -0.021 0.000 1.024 144 D HN 0.415 nan 8.370 nan 0.000 0.490 145 A N 0.495 123.310 122.820 -0.007 0.000 2.346 145 A HA 0.083 4.405 4.320 0.003 0.000 0.255 145 A C 0.471 178.072 177.584 0.027 0.000 1.113 145 A CA -0.329 51.724 52.037 0.028 0.000 0.798 145 A CB -0.068 18.954 19.000 0.037 0.000 1.073 145 A HN 0.511 nan 8.150 nan 0.000 0.502 146 H N 0.739 119.799 119.070 -0.017 0.000 3.034 146 H HA 0.025 4.582 4.556 0.003 0.000 0.324 146 H C -1.614 173.687 175.328 -0.044 0.000 1.015 146 H CA -0.839 55.193 56.048 -0.027 0.000 1.429 146 H CB 0.756 30.505 29.762 -0.022 0.000 1.429 146 H HN 0.217 nan 8.280 nan 0.000 0.585 147 P HA -0.181 nan 4.420 nan 0.000 0.217 147 P C 1.755 179.062 177.300 0.011 0.000 1.151 147 P CA 1.231 64.254 63.100 -0.129 0.000 0.849 147 P CB 0.167 31.743 31.700 -0.206 0.000 0.787 148 L N -2.176 119.183 121.223 0.226 0.000 2.291 148 L HA -0.102 4.240 4.340 0.003 0.000 0.214 148 L C 2.268 179.106 176.870 -0.052 0.000 1.120 148 L CA 0.575 55.468 54.840 0.089 0.000 0.799 148 L CB -0.609 41.506 42.059 0.092 0.000 0.925 148 L HN 0.010 nan 8.230 nan 0.000 0.446 149 L N -0.167 121.056 121.223 -0.000 0.000 2.131 149 L HA -0.084 4.258 4.340 0.003 0.000 0.206 149 L C 2.273 179.068 176.870 -0.125 0.000 1.087 149 L CA 1.383 56.163 54.840 -0.101 0.000 0.767 149 L CB -0.127 41.938 42.059 0.009 0.000 0.917 149 L HN 0.055 nan 8.230 nan 0.000 0.441 150 I N 0.871 121.399 120.570 -0.069 0.000 2.151 150 I HA -0.235 3.937 4.170 0.003 0.000 0.243 150 I C -0.351 175.708 176.117 -0.097 0.000 1.080 150 I CA 1.520 62.777 61.300 -0.071 0.000 1.339 150 I CB -1.695 36.268 38.000 -0.062 0.000 1.039 150 I HN 0.316 nan 8.210 nan 0.000 0.409 151 P HA -0.095 nan 4.420 nan 0.000 0.230 151 P C 1.183 178.390 177.300 -0.154 0.000 1.158 151 P CA 1.227 64.258 63.100 -0.115 0.000 0.769 151 P CB -0.127 31.508 31.700 -0.109 0.000 0.807 152 R N -0.195 120.141 120.500 -0.273 0.000 2.200 152 R HA 0.239 4.581 4.340 0.003 0.000 0.208 152 R C 1.220 177.437 176.300 -0.140 0.000 1.033 152 R CA 0.173 56.010 56.100 -0.439 0.000 1.000 152 R CB -0.218 29.357 30.300 -1.209 0.000 0.906 152 R HN 0.121 nan 8.270 nan 0.000 0.462 153 A N 1.263 124.073 122.820 -0.017 0.000 2.322 153 A HA 0.091 4.413 4.320 0.003 0.000 0.269 153 A C 0.220 177.884 177.584 0.133 0.000 1.094 153 A CA -0.579 51.548 52.037 0.150 0.000 0.807 153 A CB 0.492 19.566 19.000 0.124 0.000 1.047 153 A HN 0.018 nan 8.150 nan 0.000 0.487 154 D N -0.680 119.827 120.400 0.178 0.000 2.104 154 D HA -0.094 4.548 4.640 0.003 0.000 0.194 154 D C -0.166 176.257 176.300 0.206 0.000 0.994 154 D CA 2.146 56.243 54.000 0.163 0.000 0.830 154 D CB -0.046 40.846 40.800 0.154 0.000 0.959 154 D HN 0.538 nan 8.370 nan 0.000 0.452 155 Y N 0.016 120.350 120.300 0.056 0.000 2.442 155 Y HA 0.403 4.955 4.550 0.003 0.000 0.344 155 Y C -1.236 174.683 175.900 0.031 0.000 0.976 155 Y CA -1.060 57.062 58.100 0.036 0.000 1.040 155 Y CB 1.655 40.133 38.460 0.030 0.000 1.228 155 Y HN -0.387 nan 8.280 nan 0.000 0.451 156 V N 5.425 124.968 119.914 -0.618 0.000 2.384 156 V HA 0.330 4.452 4.120 0.003 0.000 0.287 156 V C 0.036 175.586 176.094 -0.906 0.000 1.020 156 V CA -0.681 61.305 62.300 -0.524 0.000 0.850 156 V CB 1.508 33.168 31.823 -0.272 0.000 0.987 156 V HN 0.905 nan 8.190 nan 0.000 0.436 157 T N 2.559 116.765 114.554 -0.580 0.000 2.900 157 T HA 0.188 4.540 4.350 0.003 0.000 0.307 157 T C 1.055 175.595 174.700 -0.266 0.000 1.065 157 T CA -0.148 61.701 62.100 -0.418 0.000 1.105 157 T CB 0.946 69.723 68.868 -0.151 0.000 0.979 157 T HN 0.518 nan 8.240 nan 0.000 0.544 158 R N 0.703 121.106 120.500 -0.162 0.000 2.093 158 R HA 0.252 4.594 4.340 0.003 0.000 0.224 158 R C 0.648 176.932 176.300 -0.025 0.000 1.101 158 R CA 0.694 56.764 56.100 -0.049 0.000 0.979 158 R CB -0.230 30.113 30.300 0.072 0.000 0.877 158 R HN 0.621 nan 8.270 nan 0.000 0.441 159 I N 0.875 121.418 120.570 -0.046 0.000 2.440 159 I HA 0.277 4.449 4.170 0.003 0.000 0.294 159 I C 0.542 176.649 176.117 -0.016 0.000 0.995 159 I CA -1.379 59.918 61.300 -0.005 0.000 1.306 159 I CB 0.821 38.829 38.000 0.013 0.000 1.407 159 I HN 0.063 nan 8.210 nan 0.000 0.501 160 A N 4.273 127.094 122.820 0.002 0.000 2.386 160 A HA 0.509 4.831 4.320 0.003 0.000 0.248 160 A C 0.868 178.458 177.584 0.009 0.000 1.082 160 A CA -0.034 52.004 52.037 0.000 0.000 0.789 160 A CB -0.136 18.867 19.000 0.005 0.000 1.025 160 A HN 0.933 nan 8.150 nan 0.000 0.490 161 G N -0.529 108.276 108.800 0.009 0.000 2.224 161 G HA2 0.474 4.436 3.960 0.003 0.000 0.239 161 G HA3 0.474 4.436 3.960 0.003 0.000 0.239 161 G C 1.292 176.207 174.900 0.024 0.000 1.240 161 G CA 0.515 45.627 45.100 0.020 0.000 0.896 161 G HN 2.363 nan 8.290 nan 0.000 0.496 162 G N 2.110 110.931 108.800 0.036 0.000 2.184 162 G HA2 -0.282 3.680 3.960 0.003 0.000 0.264 162 G HA3 -0.282 3.680 3.960 0.003 0.000 0.264 162 G C 1.318 176.247 174.900 0.048 0.000 0.975 162 G CA 0.667 45.791 45.100 0.040 0.000 0.642 162 G HN 0.726 nan 8.290 nan 0.000 0.536 163 R N -0.165 120.362 120.500 0.046 0.000 2.437 163 R HA 0.434 4.776 4.340 0.003 0.000 0.257 163 R C 1.664 178.003 176.300 0.065 0.000 0.927 163 R CA 0.971 57.101 56.100 0.051 0.000 1.078 163 R CB 0.458 30.783 30.300 0.041 0.000 1.161 163 R HN 1.378 nan 8.270 nan 0.000 0.529 164 G N -0.253 108.586 108.800 0.065 0.000 2.200 164 G HA2 -0.185 3.777 3.960 0.003 0.000 0.145 164 G HA3 -0.185 3.777 3.960 0.003 0.000 0.145 164 G C 0.893 175.814 174.900 0.035 0.000 1.021 164 G CA 0.129 45.274 45.100 0.075 0.000 0.720 164 G HN 0.274 nan 8.290 nan 0.000 0.494 165 A N -0.072 122.757 122.820 0.015 0.000 1.940 165 A HA 0.217 4.539 4.320 0.003 0.000 0.219 165 A C 2.522 180.104 177.584 -0.002 0.000 1.176 165 A CA 2.631 54.658 52.037 -0.016 0.000 0.631 165 A CB -0.361 18.638 19.000 -0.002 0.000 0.814 165 A HN 1.049 nan 8.150 nan 0.000 0.446 166 V N -0.160 119.772 119.914 0.029 0.000 2.379 166 V HA -0.187 3.935 4.120 0.003 0.000 0.245 166 V C 2.627 178.746 176.094 0.041 0.000 1.044 166 V CA 2.168 64.489 62.300 0.036 0.000 1.036 166 V CB -0.779 31.073 31.823 0.049 0.000 0.664 166 V HN 0.638 nan 8.190 nan 0.000 0.453 167 R N 1.071 121.610 120.500 0.065 0.000 2.091 167 R HA -0.213 4.129 4.340 0.003 0.000 0.238 167 R C 2.235 178.587 176.300 0.086 0.000 1.136 167 R CA 2.265 58.428 56.100 0.104 0.000 0.959 167 R CB -0.716 29.678 30.300 0.156 0.000 0.856 167 R HN 0.667 nan 8.270 nan 0.000 0.437 168 E N -0.571 119.609 120.200 -0.034 0.000 2.085 168 E HA -0.163 4.188 4.350 0.003 0.000 0.194 168 E C 1.683 178.216 176.600 -0.111 0.000 0.994 168 E CA 1.774 57.990 56.400 -0.306 0.000 0.801 168 E CB 0.024 29.293 29.700 -0.718 0.000 0.743 168 E HN 0.245 nan 8.360 nan 0.000 0.453 169 V N 0.541 120.438 119.914 -0.029 0.000 2.358 169 V HA -0.303 3.819 4.120 0.003 0.000 0.246 169 V C 2.615 178.714 176.094 0.008 0.000 1.047 169 V CA 1.581 63.885 62.300 0.006 0.000 1.035 169 V CB -0.509 31.339 31.823 0.041 0.000 0.658 169 V HN 0.540 nan 8.190 nan 0.000 0.452 170 C N 0.235 119.551 119.300 0.025 0.000 2.398 170 C HA -0.198 4.264 4.460 0.003 0.000 0.276 170 C C 2.567 177.584 174.990 0.045 0.000 1.222 170 C CA 1.144 60.179 59.018 0.029 0.000 1.746 170 C CB -1.112 26.649 27.740 0.034 0.000 2.039 170 C HN 0.598 nan 8.230 nan 0.000 0.470 171 D N 0.401 120.856 120.400 0.091 0.000 2.133 171 D HA -0.130 4.512 4.640 0.003 0.000 0.195 171 D C 1.872 178.224 176.300 0.086 0.000 0.997 171 D CA 1.020 55.099 54.000 0.133 0.000 0.840 171 D CB -0.562 40.407 40.800 0.282 0.000 0.947 171 D HN 0.367 nan 8.370 nan 0.000 0.452 172 L N 0.542 121.789 121.223 0.040 0.000 2.027 172 L HA -0.095 4.247 4.340 0.003 0.000 0.206 172 L C 2.209 179.060 176.870 -0.032 0.000 1.074 172 L CA 1.371 56.194 54.840 -0.029 0.000 0.745 172 L CB -0.576 41.392 42.059 -0.151 0.000 0.898 172 L HN 0.021 nan 8.230 nan 0.000 0.433 173 L N -1.176 120.033 121.223 -0.023 0.000 2.012 173 L HA -0.263 4.079 4.340 0.003 0.000 0.210 173 L C 2.566 179.433 176.870 -0.006 0.000 1.073 173 L CA 1.564 56.394 54.840 -0.016 0.000 0.748 173 L CB -0.751 41.303 42.059 -0.009 0.000 0.891 173 L HN 0.320 nan 8.230 nan 0.000 0.431 174 L N -0.741 120.486 121.223 0.005 0.000 2.056 174 L HA -0.228 4.114 4.340 0.003 0.000 0.207 174 L C 2.605 179.482 176.870 0.012 0.000 1.078 174 L CA 0.718 55.563 54.840 0.009 0.000 0.749 174 L CB -0.514 41.555 42.059 0.016 0.000 0.901 174 L HN 0.234 nan 8.230 nan 0.000 0.433 175 L N 0.514 121.748 121.223 0.019 0.000 2.012 175 L HA -0.199 4.143 4.340 0.003 0.000 0.210 175 L C 2.654 179.526 176.870 0.004 0.000 1.073 175 L CA 2.132 56.981 54.840 0.016 0.000 0.748 175 L CB -0.690 41.384 42.059 0.025 0.000 0.891 175 L HN 0.158 nan 8.230 nan 0.000 0.431 176 A N -1.360 121.456 122.820 -0.006 0.000 1.972 176 A HA -0.233 4.089 4.320 0.003 0.000 0.219 176 A C 2.117 179.698 177.584 -0.006 0.000 1.169 176 A CA 1.829 53.859 52.037 -0.012 0.000 0.635 176 A CB -0.526 18.460 19.000 -0.024 0.000 0.810 176 A HN 0.710 nan 8.150 nan 0.000 0.446 177 Q N -1.568 118.229 119.800 -0.004 0.000 2.320 177 Q HA 0.297 4.639 4.340 0.003 0.000 0.201 177 Q C 0.859 176.859 176.000 0.000 0.000 0.910 177 Q CA 0.237 56.038 55.803 -0.002 0.000 0.946 177 Q CB 0.235 28.971 28.738 -0.004 0.000 1.062 177 Q HN 0.825 nan 8.270 nan 0.000 0.503 178 G N 1.750 110.552 108.800 0.002 0.000 2.221 178 G HA2 -0.304 3.658 3.960 0.003 0.000 0.265 178 G HA3 -0.304 3.658 3.960 0.003 0.000 0.265 178 G C -0.190 174.714 174.900 0.006 0.000 1.041 178 G CA 0.578 45.680 45.100 0.005 0.000 0.807 178 G HN 0.238 nan 8.290 nan 0.000 0.502 179 K N 0.000 120.404 120.400 0.007 0.000 2.780 179 K HA 0.000 4.322 4.320 0.003 0.000 0.191 179 K CA 0.000 56.291 56.287 0.006 0.000 0.838 179 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 179 K HN 0.000 nan 8.250 nan 0.000 0.543