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 3ame_1_A DATA FIRST_RESID 0 DATA SEQUENCE ANQASVVANT LIPINTALTL VMMRSEVVTP VGIPAEDIPR LVSMTVNRAV DATA SEQUENCE PLGTTLMPDM VKGYAA 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.585 177.584 0.001 0.000 1.274 0 A CA 0.000 52.038 52.037 0.002 0.000 0.836 0 A CB 0.000 19.001 19.000 0.002 0.000 0.831 1 N N 0.865 119.566 118.700 0.001 0.000 3.303 1 N HA 0.467 5.207 4.740 -0.001 0.000 0.304 1 N C -0.259 175.252 175.510 0.001 0.000 1.302 1 N CA 0.145 53.196 53.050 0.001 0.000 1.213 1 N CB -0.128 38.359 38.487 0.001 0.000 1.481 1 N HN 0.497 nan 8.380 nan 0.000 0.546 2 Q N 0.693 120.494 119.800 0.002 0.000 2.337 2 Q HA 0.587 4.926 4.340 -0.001 0.000 0.255 2 Q C 0.223 176.223 176.000 0.000 0.000 0.997 2 Q CA -0.157 55.647 55.803 0.002 0.000 0.925 2 Q CB 1.275 30.016 28.738 0.004 0.000 1.212 2 Q HN 0.735 nan 8.270 nan 0.000 0.436 3 A N 2.455 125.275 122.820 0.000 0.000 2.371 3 A HA 0.660 4.980 4.320 -0.001 0.000 0.257 3 A C -0.203 177.379 177.584 -0.004 0.000 1.089 3 A CA -0.277 51.759 52.037 -0.002 0.000 0.794 3 A CB 0.700 19.699 19.000 -0.002 0.000 1.029 3 A HN 0.636 nan 8.150 nan 0.000 0.488 4 S N -0.235 115.459 115.700 -0.009 0.000 2.638 4 S HA 0.519 4.989 4.470 -0.001 0.000 0.302 4 S C -0.311 174.276 174.600 -0.022 0.000 1.096 4 S CA -0.622 57.568 58.200 -0.017 0.000 0.953 4 S CB 1.668 64.855 63.200 -0.021 0.000 1.107 4 S HN 0.619 nan 8.310 nan 0.000 0.503 5 V N 2.375 122.269 119.914 -0.034 0.000 2.585 5 V HA 0.242 4.362 4.120 -0.001 0.000 0.296 5 V C -0.230 175.842 176.094 -0.038 0.000 1.035 5 V CA 0.083 62.360 62.300 -0.038 0.000 1.084 5 V CB 0.532 32.320 31.823 -0.059 0.000 0.953 5 V HN 0.600 nan 8.190 nan 0.000 0.483 6 V N 3.846 123.742 119.914 -0.028 0.000 2.735 6 V HA 0.634 4.754 4.120 -0.001 0.000 0.310 6 V C 0.374 176.454 176.094 -0.023 0.000 1.061 6 V CA -0.883 61.402 62.300 -0.025 0.000 0.913 6 V CB 2.016 33.828 31.823 -0.018 0.000 1.005 6 V HN 0.992 nan 8.190 nan 0.000 0.428 7 A N 2.762 125.568 122.820 -0.023 0.000 2.476 7 A HA 0.129 4.448 4.320 -0.001 0.000 0.275 7 A C 1.143 178.718 177.584 -0.015 0.000 1.133 7 A CA 0.237 52.262 52.037 -0.020 0.000 0.797 7 A CB -0.554 18.434 19.000 -0.019 0.000 1.081 7 A HN 0.960 nan 8.150 nan 0.000 0.510 8 N N 1.541 120.234 118.700 -0.013 0.000 2.512 8 N HA -0.060 4.680 4.740 -0.001 0.000 0.183 8 N C 0.318 175.823 175.510 -0.008 0.000 1.073 8 N CA 1.254 54.298 53.050 -0.010 0.000 0.911 8 N CB 0.234 38.716 38.487 -0.009 0.000 0.964 8 N HN 0.670 nan 8.380 nan 0.000 0.447 9 T N -0.570 113.978 114.554 -0.009 0.000 2.769 9 T HA 0.262 4.612 4.350 -0.001 0.000 0.306 9 T C -1.649 173.046 174.700 -0.009 0.000 1.400 9 T CA -0.721 61.375 62.100 -0.008 0.000 1.007 9 T CB 0.849 69.713 68.868 -0.006 0.000 1.392 9 T HN 0.041 nan 8.240 nan 0.000 0.500 10 L N 2.911 124.129 121.223 -0.007 0.000 2.499 10 L HA 0.536 4.876 4.340 -0.001 0.000 0.273 10 L C -0.678 176.187 176.870 -0.008 0.000 1.195 10 L CA 0.431 55.266 54.840 -0.008 0.000 0.882 10 L CB -0.072 41.983 42.059 -0.006 0.000 1.133 10 L HN 0.536 nan 8.230 nan 0.000 0.483 11 I N 7.462 128.026 120.570 -0.010 0.000 2.307 11 I HA 0.337 4.507 4.170 -0.001 0.000 0.289 11 I C -2.039 174.074 176.117 -0.008 0.000 1.021 11 I CA -1.946 59.348 61.300 -0.010 0.000 1.224 11 I CB 1.082 39.074 38.000 -0.014 0.000 1.376 11 I HN 0.568 nan 8.210 nan 0.000 0.470 12 P HA 0.134 nan 4.420 nan 0.000 0.272 12 P C 0.011 177.309 177.300 -0.004 0.000 1.230 12 P CA -0.389 62.708 63.100 -0.004 0.000 0.788 12 P CB 0.840 32.538 31.700 -0.003 0.000 0.949 13 I N 1.950 122.518 120.570 -0.003 0.000 2.815 13 I HA -0.115 4.055 4.170 -0.001 0.000 0.291 13 I C 0.879 176.996 176.117 -0.000 0.000 1.209 13 I CA 0.600 61.899 61.300 -0.002 0.000 1.431 13 I CB -0.245 37.754 38.000 -0.001 0.000 1.351 13 I HN 0.524 nan 8.210 nan 0.000 0.585 14 N N 3.355 122.056 118.700 0.001 0.000 2.725 14 N HA -0.161 4.579 4.740 -0.001 0.000 0.249 14 N C -0.922 174.589 175.510 0.002 0.000 1.103 14 N CA 0.943 53.995 53.050 0.003 0.000 0.707 14 N CB -0.802 37.687 38.487 0.003 0.000 1.043 14 N HN 0.649 nan 8.380 nan 0.000 0.553 15 T N 0.132 114.687 114.554 0.001 0.000 2.841 15 T HA 0.569 4.919 4.350 -0.001 0.000 0.283 15 T C 0.194 174.895 174.700 0.002 0.000 1.000 15 T CA -0.343 61.758 62.100 0.001 0.000 0.977 15 T CB 2.002 70.870 68.868 -0.001 0.000 0.979 15 T HN 0.303 nan 8.240 nan 0.000 0.446 16 A N 3.477 126.299 122.820 0.004 0.000 2.477 16 A HA 0.493 4.813 4.320 -0.001 0.000 0.246 16 A C 0.177 177.762 177.584 0.003 0.000 1.078 16 A CA -0.264 51.776 52.037 0.005 0.000 0.770 16 A CB -0.245 18.759 19.000 0.006 0.000 1.011 16 A HN 0.856 nan 8.150 nan 0.000 0.494 17 L N 2.666 123.891 121.223 0.004 0.000 2.367 17 L HA 0.385 4.724 4.340 -0.001 0.000 0.275 17 L C 1.087 177.958 176.870 0.002 0.000 1.129 17 L CA -0.112 54.728 54.840 0.000 0.000 0.839 17 L CB 1.019 43.077 42.059 -0.001 0.000 1.133 17 L HN 0.938 nan 8.230 nan 0.000 0.453 18 T N -0.622 113.932 114.554 -0.000 0.000 2.940 18 T HA 0.425 4.775 4.350 -0.001 0.000 0.288 18 T C 1.064 175.764 174.700 -0.000 0.000 1.045 18 T CA -0.931 61.170 62.100 0.001 0.000 1.018 18 T CB 1.305 70.173 68.868 0.001 0.000 1.151 18 T HN 0.427 nan 8.240 nan 0.000 0.529 19 L N 1.239 122.462 121.223 0.001 0.000 2.131 19 L HA -0.050 4.290 4.340 -0.001 0.000 0.210 19 L C 2.799 179.668 176.870 -0.002 0.000 1.092 19 L CA 1.314 56.154 54.840 0.000 0.000 0.759 19 L CB -0.538 41.522 42.059 0.002 0.000 0.903 19 L HN 0.787 nan 8.230 nan 0.000 0.435 20 V N -4.329 115.584 119.914 -0.002 0.000 3.141 20 V HA -0.166 3.954 4.120 -0.001 0.000 0.265 20 V C 2.000 178.092 176.094 -0.005 0.000 1.126 20 V CA 1.062 63.360 62.300 -0.003 0.000 1.141 20 V CB -0.532 31.289 31.823 -0.002 0.000 0.743 20 V HN 0.393 nan 8.190 nan 0.000 0.492 21 M N -0.160 119.437 119.600 -0.006 0.000 2.558 21 M HA 0.326 4.805 4.480 -0.001 0.000 0.255 21 M C 0.471 176.764 176.300 -0.011 0.000 1.113 21 M CA 1.077 56.372 55.300 -0.008 0.000 1.097 21 M CB 0.128 32.723 32.600 -0.009 0.000 1.426 21 M HN 0.363 nan 8.290 nan 0.000 0.488 22 M N 0.433 120.027 119.600 -0.011 0.000 2.326 22 M HA 0.408 4.888 4.480 -0.001 0.000 0.306 22 M C -0.513 175.781 176.300 -0.011 0.000 1.054 22 M CA -0.537 54.755 55.300 -0.014 0.000 0.922 22 M CB 2.337 34.928 32.600 -0.016 0.000 1.632 22 M HN 0.061 nan 8.290 nan 0.000 0.436 23 R N 0.568 121.060 120.500 -0.012 0.000 2.939 23 R HA 0.875 5.215 4.340 -0.001 0.000 0.254 23 R C -1.129 175.164 176.300 -0.011 0.000 1.123 23 R CA -1.031 55.063 56.100 -0.009 0.000 1.020 23 R CB 1.248 31.543 30.300 -0.008 0.000 1.206 23 R HN 0.545 nan 8.270 nan 0.000 0.491 24 S N -0.433 115.262 115.700 -0.008 0.000 2.509 24 S HA 0.452 4.922 4.470 -0.001 0.000 0.297 24 S C -0.865 173.730 174.600 -0.007 0.000 1.118 24 S CA -0.913 57.282 58.200 -0.008 0.000 1.074 24 S CB 1.594 64.791 63.200 -0.005 0.000 1.038 24 S HN 0.588 nan 8.310 nan 0.000 0.498 25 E N 0.774 120.969 120.200 -0.008 0.000 2.366 25 E HA 0.363 4.713 4.350 -0.001 0.000 0.278 25 E C -1.601 174.995 176.600 -0.006 0.000 0.923 25 E CA -0.660 55.736 56.400 -0.007 0.000 0.761 25 E CB 2.160 31.855 29.700 -0.009 0.000 1.231 25 E HN 0.403 nan 8.360 nan 0.000 0.443 26 V N 3.632 123.543 119.914 -0.005 0.000 2.405 26 V HA 0.233 4.353 4.120 -0.001 0.000 0.264 26 V C 0.189 176.280 176.094 -0.005 0.000 1.048 26 V CA -0.098 62.199 62.300 -0.004 0.000 0.966 26 V CB 0.344 32.166 31.823 -0.002 0.000 1.015 26 V HN 0.421 nan 8.190 nan 0.000 0.477 27 V N 2.529 122.439 119.914 -0.006 0.000 3.160 27 V HA 0.842 4.962 4.120 -0.001 0.000 0.310 27 V C -0.393 175.698 176.094 -0.006 0.000 1.181 27 V CA -0.630 61.666 62.300 -0.007 0.000 1.047 27 V CB 2.479 34.296 31.823 -0.009 0.000 1.068 27 V HN 0.596 nan 8.190 nan 0.000 0.441 28 T N 2.373 116.924 114.554 -0.006 0.000 2.921 28 T HA 0.685 5.035 4.350 -0.001 0.000 0.297 28 T C -2.439 172.258 174.700 -0.005 0.000 1.013 28 T CA -0.479 61.618 62.100 -0.004 0.000 0.990 28 T CB 1.533 70.399 68.868 -0.003 0.000 1.023 28 T HN 1.037 nan 8.240 nan 0.000 0.447 29 P HA 0.397 nan 4.420 nan 0.000 0.272 29 P C -0.559 176.737 177.300 -0.006 0.000 1.240 29 P CA -0.486 62.611 63.100 -0.004 0.000 0.791 29 P CB 0.496 32.194 31.700 -0.004 0.000 0.978 30 V N 0.491 120.402 119.914 -0.004 0.000 2.686 30 V HA 0.444 4.564 4.120 -0.001 0.000 0.295 30 V C 1.190 177.278 176.094 -0.010 0.000 1.055 30 V CA 0.740 63.037 62.300 -0.005 0.000 1.050 30 V CB 0.700 32.523 31.823 0.000 0.000 0.984 30 V HN 0.995 nan 8.190 nan 0.000 0.482 31 G N 3.496 112.285 108.800 -0.019 0.000 3.135 31 G HA2 0.582 4.541 3.960 -0.001 0.000 0.159 31 G HA3 0.582 4.541 3.960 -0.001 0.000 0.159 31 G C -0.252 174.623 174.900 -0.040 0.000 1.244 31 G CA -1.056 44.024 45.100 -0.034 0.000 0.965 31 G HN 0.572 nan 8.290 nan 0.000 0.599 32 I N 2.449 122.969 120.570 -0.084 0.000 2.648 32 I HA 0.126 4.296 4.170 -0.001 0.000 0.284 32 I C -1.938 174.158 176.117 -0.034 0.000 1.153 32 I CA -1.186 60.058 61.300 -0.093 0.000 1.426 32 I CB 1.189 39.037 38.000 -0.254 0.000 1.381 32 I HN 0.129 nan 8.210 nan 0.000 0.571 33 P HA -0.006 nan 4.420 nan 0.000 0.268 33 P C 0.167 177.473 177.300 0.009 0.000 1.205 33 P CA -0.048 63.062 63.100 0.016 0.000 0.771 33 P CB 0.796 32.517 31.700 0.035 0.000 0.858 34 A N 3.206 126.028 122.820 0.004 0.000 2.019 34 A HA -0.214 4.106 4.320 -0.001 0.000 0.219 34 A C 1.659 179.250 177.584 0.011 0.000 1.164 34 A CA 1.576 53.614 52.037 0.002 0.000 0.644 34 A CB -1.055 17.946 19.000 0.000 0.000 0.805 34 A HN 0.569 nan 8.150 nan 0.000 0.449 35 E N 0.322 120.533 120.200 0.018 0.000 2.401 35 E HA -0.119 4.230 4.350 -0.001 0.000 0.199 35 E C 0.578 177.199 176.600 0.035 0.000 1.023 35 E CA 1.039 57.453 56.400 0.023 0.000 0.859 35 E CB -0.104 29.610 29.700 0.024 0.000 0.780 35 E HN 0.490 nan 8.360 nan 0.000 0.523 36 D N -0.498 119.929 120.400 0.046 0.000 2.339 36 D HA 0.101 4.741 4.640 -0.001 0.000 0.217 36 D C 1.351 177.683 176.300 0.054 0.000 1.050 36 D CA 0.043 54.087 54.000 0.073 0.000 0.856 36 D CB 0.106 40.986 40.800 0.133 0.000 0.922 36 D HN 0.199 nan 8.370 nan 0.000 0.518 37 I N 2.003 122.588 120.570 0.026 0.000 2.127 37 I HA -0.209 3.961 4.170 -0.001 0.000 0.241 37 I C -0.470 175.661 176.117 0.024 0.000 1.075 37 I CA 1.300 62.609 61.300 0.015 0.000 1.334 37 I CB -1.139 36.864 38.000 0.006 0.000 1.040 37 I HN 0.062 nan 8.210 nan 0.000 0.405 38 P HA -0.210 nan 4.420 nan 0.000 0.220 38 P C 1.510 178.829 177.300 0.033 0.000 1.148 38 P CA 1.459 64.573 63.100 0.024 0.000 0.803 38 P CB -0.319 31.392 31.700 0.019 0.000 0.782 39 R N 0.511 121.039 120.500 0.048 0.000 2.092 39 R HA -0.026 4.314 4.340 -0.001 0.000 0.231 39 R C 2.276 178.624 176.300 0.079 0.000 1.119 39 R CA 0.963 57.101 56.100 0.063 0.000 0.970 39 R CB -0.750 29.602 30.300 0.087 0.000 0.864 39 R HN 0.228 nan 8.270 nan 0.000 0.440 40 L N 1.183 122.454 121.223 0.079 0.000 2.376 40 L HA 0.025 4.365 4.340 -0.001 0.000 0.219 40 L C 0.668 177.561 176.870 0.038 0.000 1.133 40 L CA -0.054 54.826 54.840 0.066 0.000 0.816 40 L CB 0.032 42.107 42.059 0.027 0.000 0.933 40 L HN -0.119 nan 8.230 nan 0.000 0.449 41 V N 0.634 120.565 119.914 0.029 0.000 2.557 41 V HA -0.074 4.046 4.120 -0.001 0.000 0.301 41 V C 1.210 177.317 176.094 0.021 0.000 1.026 41 V CA 0.987 63.298 62.300 0.019 0.000 1.137 41 V CB 0.920 32.752 31.823 0.016 0.000 0.917 41 V HN 0.623 nan 8.190 nan 0.000 0.484 42 S N 1.934 117.644 115.700 0.016 0.000 2.857 42 S HA -0.202 4.268 4.470 -0.001 0.000 0.268 42 S C 0.270 174.882 174.600 0.020 0.000 1.297 42 S CA 1.199 59.409 58.200 0.016 0.000 1.280 42 S CB -1.292 61.916 63.200 0.015 0.000 1.562 42 S HN 0.701 nan 8.310 nan 0.000 0.661 43 M N 1.277 120.893 119.600 0.028 0.000 2.247 43 M HA 0.318 4.797 4.480 -0.001 0.000 0.326 43 M C 0.634 176.948 176.300 0.023 0.000 1.134 43 M CA 0.495 55.816 55.300 0.035 0.000 1.136 43 M CB 0.630 33.266 32.600 0.059 0.000 1.454 43 M HN 0.066 nan 8.290 nan 0.000 0.467 44 T N 1.338 115.905 114.554 0.023 0.000 2.925 44 T HA 0.554 4.904 4.350 -0.001 0.000 0.285 44 T C -0.386 174.321 174.700 0.011 0.000 1.021 44 T CA -0.794 61.315 62.100 0.014 0.000 1.042 44 T CB 1.461 70.337 68.868 0.013 0.000 1.037 44 T HN 0.518 nan 8.240 nan 0.000 0.481 45 V N 1.422 121.337 119.914 0.002 0.000 2.863 45 V HA 0.527 4.646 4.120 -0.001 0.000 0.307 45 V C 0.632 176.727 176.094 0.001 0.000 1.061 45 V CA -0.876 61.423 62.300 -0.003 0.000 1.024 45 V CB 0.997 32.813 31.823 -0.012 0.000 1.049 45 V HN 0.928 nan 8.190 nan 0.000 0.471 46 N N 0.473 119.173 118.700 0.001 0.000 2.214 46 N HA 0.192 4.932 4.740 -0.001 0.000 0.214 46 N C 0.103 175.613 175.510 0.000 0.000 1.132 46 N CA -0.524 52.528 53.050 0.004 0.000 0.856 46 N CB 0.105 38.597 38.487 0.008 0.000 1.020 46 N HN 0.945 nan 8.380 nan 0.000 0.509 47 R N -2.108 118.391 120.500 -0.003 0.000 2.664 47 R HA 0.695 5.035 4.340 -0.001 0.000 0.266 47 R C -1.502 174.794 176.300 -0.006 0.000 1.046 47 R CA -0.950 55.148 56.100 -0.004 0.000 0.885 47 R CB 0.518 30.815 30.300 -0.005 0.000 1.254 47 R HN -0.078 nan 8.270 nan 0.000 0.465 48 A N 1.723 124.540 122.820 -0.006 0.000 2.524 48 A HA 0.376 4.696 4.320 -0.001 0.000 0.250 48 A C -0.047 177.531 177.584 -0.010 0.000 1.078 48 A CA -0.259 51.774 52.037 -0.007 0.000 0.761 48 A CB 0.349 19.346 19.000 -0.005 0.000 1.012 48 A HN 0.398 nan 8.150 nan 0.000 0.500 49 V N 6.756 126.663 119.914 -0.012 0.000 2.311 49 V HA 0.264 4.384 4.120 -0.001 0.000 0.275 49 V C -2.171 173.916 176.094 -0.013 0.000 1.022 49 V CA -1.481 60.810 62.300 -0.015 0.000 0.830 49 V CB 1.143 32.954 31.823 -0.021 0.000 1.012 49 V HN 0.772 nan 8.190 nan 0.000 0.452 50 P HA 0.083 nan 4.420 nan 0.000 0.270 50 P C -0.221 177.073 177.300 -0.011 0.000 1.223 50 P CA -0.491 62.603 63.100 -0.010 0.000 0.785 50 P CB 0.516 32.210 31.700 -0.009 0.000 0.923 51 L N 1.872 123.089 121.223 -0.009 0.000 2.559 51 L HA 0.263 4.602 4.340 -0.001 0.000 0.274 51 L C 1.322 178.187 176.870 -0.010 0.000 1.205 51 L CA 1.909 56.743 54.840 -0.009 0.000 0.907 51 L CB -1.187 40.868 42.059 -0.007 0.000 1.153 51 L HN 0.767 nan 8.230 nan 0.000 0.490 52 G N 1.976 110.769 108.800 -0.011 0.000 2.176 52 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.253 52 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.253 52 G C 0.427 175.319 174.900 -0.013 0.000 0.979 52 G CA 0.247 45.340 45.100 -0.011 0.000 0.641 52 G HN 0.876 nan 8.290 nan 0.000 0.530 53 T N 2.325 116.870 114.554 -0.016 0.000 2.884 53 T HA 0.484 4.834 4.350 -0.001 0.000 0.298 53 T C 0.692 175.378 174.700 -0.024 0.000 0.998 53 T CA 0.582 62.670 62.100 -0.019 0.000 1.124 53 T CB 1.278 70.134 68.868 -0.019 0.000 0.931 53 T HN 0.278 nan 8.240 nan 0.000 0.531 54 T N 5.035 119.573 114.554 -0.025 0.000 2.834 54 T HA 0.146 4.496 4.350 -0.001 0.000 0.298 54 T C 0.391 175.064 174.700 -0.045 0.000 0.966 54 T CA -0.704 61.376 62.100 -0.033 0.000 1.141 54 T CB 0.139 68.990 68.868 -0.028 0.000 0.905 54 T HN 0.237 nan 8.240 nan 0.000 0.535 55 L N 4.649 125.835 121.223 -0.061 0.000 2.418 55 L HA 0.242 4.582 4.340 -0.001 0.000 0.274 55 L C 0.368 177.173 176.870 -0.108 0.000 1.135 55 L CA 0.348 55.135 54.840 -0.088 0.000 0.870 55 L CB 0.168 42.160 42.059 -0.112 0.000 1.154 55 L HN 0.567 nan 8.230 nan 0.000 0.462 56 M N 5.986 125.527 119.600 -0.098 0.000 2.478 56 M HA 0.340 4.820 4.480 -0.001 0.000 0.327 56 M C -1.297 174.925 176.300 -0.130 0.000 1.187 56 M CA -2.465 52.782 55.300 -0.089 0.000 1.022 56 M CB 0.911 33.484 32.600 -0.046 0.000 1.629 56 M HN 0.129 nan 8.290 nan 0.000 0.461 57 P HA -0.197 nan 4.420 nan 0.000 0.216 57 P C 0.708 178.025 177.300 0.029 0.000 1.153 57 P CA 1.505 64.566 63.100 -0.065 0.000 0.858 57 P CB -0.017 31.769 31.700 0.144 0.000 0.789 58 D N -1.214 119.200 120.400 0.024 0.000 2.378 58 D HA -0.130 4.510 4.640 -0.001 0.000 0.222 58 D C 1.436 177.743 176.300 0.012 0.000 0.980 58 D CA 0.948 54.967 54.000 0.032 0.000 0.907 58 D CB -0.756 40.057 40.800 0.022 0.000 0.899 58 D HN 0.266 nan 8.370 nan 0.000 0.527 59 M N 0.092 119.682 119.600 -0.018 0.000 2.510 59 M HA 0.091 4.571 4.480 -0.001 0.000 0.256 59 M C 0.279 176.570 176.300 -0.015 0.000 1.132 59 M CA 0.218 55.505 55.300 -0.021 0.000 1.105 59 M CB 0.989 33.565 32.600 -0.041 0.000 1.375 59 M HN -0.212 nan 8.290 nan 0.000 0.477 60 V N 2.105 122.011 119.914 -0.013 0.000 2.394 60 V HA 0.196 4.316 4.120 -0.001 0.000 0.282 60 V C 0.176 176.314 176.094 0.074 0.000 1.031 60 V CA -1.027 61.282 62.300 0.015 0.000 0.881 60 V CB 1.197 33.006 31.823 -0.023 0.000 0.982 60 V HN 0.171 nan 8.190 nan 0.000 0.451 61 K N 3.622 124.054 120.400 0.054 0.000 2.378 61 K HA 0.391 4.711 4.320 -0.001 0.000 0.288 61 K C 1.106 177.747 176.600 0.069 0.000 1.057 61 K CA 0.773 57.092 56.287 0.053 0.000 0.971 61 K CB 0.564 33.083 32.500 0.033 0.000 0.975 61 K HN 1.145 nan 8.250 nan 0.000 0.475 62 G N 2.863 111.705 108.800 0.070 0.000 2.141 62 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.231 62 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.231 62 G C -0.526 174.414 174.900 0.068 0.000 0.984 62 G CA -0.244 44.888 45.100 0.054 0.000 0.660 62 G HN 0.646 nan 8.290 nan 0.000 0.525 63 Y N 1.455 121.755 120.300 -0.000 0.000 2.350 63 Y HA 0.644 5.194 4.550 -0.000 0.000 0.340 63 Y C 0.146 176.046 175.900 -0.000 0.000 1.006 63 Y CA -0.317 57.783 58.100 -0.000 0.000 1.166 63 Y CB 1.037 39.497 38.460 -0.000 0.000 1.168 63 Y HN 0.749 nan 8.280 nan 0.000 0.502 64 A N 4.712 127.109 122.820 -0.704 0.000 2.475 64 A HA 0.890 5.210 4.320 -0.001 0.000 0.301 64 A C -1.181 175.919 177.584 -0.807 0.000 1.059 64 A CA -0.327 51.377 52.037 -0.554 0.000 0.710 64 A CB 0.883 19.738 19.000 -0.242 0.000 1.288 64 A HN 1.040 nan 8.150 nan 0.000 0.408 65 A N 0.000 122.503 122.820 -0.528 0.000 2.254 65 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 65 A CA 0.000 51.858 52.037 -0.298 0.000 0.836 65 A CB 0.000 18.966 19.000 -0.056 0.000 0.831 65 A HN 0.000 nan 8.150 nan 0.000 0.486