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 2x4k_1_B DATA FIRST_RESID 0 DATA SEQUENCE SMMPIVNVKL LEGRSDEQLK NLVSEVTDAV EKTTGANRQA IHVVIEEMKP DATA SEQUENCE NHYGVAGVRK SD 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 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.611 174.600 0.019 0.000 1.055 0 S CA 0.000 58.209 58.200 0.015 0.000 1.107 0 S CB 0.000 63.211 63.200 0.018 0.000 0.593 1 M N 2.649 122.262 119.600 0.022 0.000 2.080 1 M HA 0.004 4.484 4.480 0.001 0.000 0.260 1 M C 1.558 177.880 176.300 0.038 0.000 1.068 1 M CA 1.609 56.924 55.300 0.025 0.000 1.109 1 M CB -1.108 31.505 32.600 0.022 0.000 1.342 1 M HN 0.917 nan 8.290 nan 0.000 0.405 2 M N 1.253 120.889 119.600 0.061 0.000 2.217 2 M HA -0.152 4.329 4.480 0.001 0.000 0.187 2 M C -2.151 174.214 176.300 0.108 0.000 0.642 2 M CA -0.251 55.113 55.300 0.107 0.000 0.450 2 M CB -1.048 31.590 32.600 0.063 0.000 1.039 2 M HN -0.105 nan 8.290 nan 0.000 0.916 3 P HA 0.302 nan 4.420 nan 0.000 0.271 3 P C -0.728 176.666 177.300 0.155 0.000 1.216 3 P CA 0.346 63.503 63.100 0.095 0.000 0.771 3 P CB 0.526 32.264 31.700 0.063 0.000 0.864 4 I N 2.977 123.593 120.570 0.077 0.000 2.410 4 I HA 0.265 4.435 4.170 0.001 0.000 0.286 4 I C -0.583 175.558 176.117 0.041 0.000 1.009 4 I CA -0.940 60.398 61.300 0.062 0.000 1.111 4 I CB 1.875 39.862 38.000 -0.022 0.000 1.262 4 I HN -0.043 nan 8.210 nan 0.000 0.443 5 V N 5.302 125.246 119.914 0.050 0.000 2.417 5 V HA 0.342 4.462 4.120 0.001 0.000 0.291 5 V C -0.241 175.863 176.094 0.018 0.000 1.024 5 V CA -0.680 61.636 62.300 0.026 0.000 0.861 5 V CB 1.711 33.548 31.823 0.023 0.000 0.985 5 V HN 0.670 nan 8.190 nan 0.000 0.436 6 N N 3.239 121.942 118.700 0.005 0.000 2.400 6 N HA 0.606 5.347 4.740 0.001 0.000 0.288 6 N C -1.168 174.336 175.510 -0.010 0.000 1.024 6 N CA -0.301 52.747 53.050 -0.002 0.000 0.894 6 N CB 1.791 40.274 38.487 -0.007 0.000 1.173 6 N HN 0.429 nan 8.380 nan 0.000 0.487 7 V N 3.605 123.510 119.914 -0.015 0.000 2.376 7 V HA 0.353 4.474 4.120 0.001 0.000 0.287 7 V C -0.324 175.747 176.094 -0.039 0.000 1.015 7 V CA -0.827 61.458 62.300 -0.025 0.000 0.834 7 V CB 1.173 32.983 31.823 -0.022 0.000 1.001 7 V HN 0.595 nan 8.190 nan 0.000 0.428 8 K N 6.238 126.606 120.400 -0.052 0.000 2.227 8 K HA 0.803 5.123 4.320 0.001 0.000 0.280 8 K C -0.664 175.869 176.600 -0.112 0.000 1.041 8 K CA -0.314 55.926 56.287 -0.079 0.000 0.905 8 K CB 1.430 33.880 32.500 -0.082 0.000 1.068 8 K HN 0.716 nan 8.250 nan 0.000 0.470 9 L N 0.353 121.501 121.223 -0.125 0.000 2.540 9 L HA 0.487 4.827 4.340 0.001 0.000 0.256 9 L C -1.157 175.618 176.870 -0.159 0.000 1.001 9 L CA -1.486 53.264 54.840 -0.150 0.000 0.843 9 L CB 0.949 42.954 42.059 -0.090 0.000 1.436 9 L HN 0.367 nan 8.230 nan 0.000 0.410 10 L N 2.029 123.146 121.223 -0.176 0.000 2.578 10 L HA 0.128 4.469 4.340 0.001 0.000 0.279 10 L C 0.670 177.517 176.870 -0.038 0.000 1.227 10 L CA 0.876 55.659 54.840 -0.095 0.000 0.900 10 L CB 0.169 42.230 42.059 0.002 0.000 1.144 10 L HN 0.866 nan 8.230 nan 0.000 0.496 11 E N 3.551 123.738 120.200 -0.021 0.000 2.442 11 E HA 0.325 4.675 4.350 0.001 0.000 0.262 11 E C 0.824 177.424 176.600 0.001 0.000 1.004 11 E CA 0.919 57.310 56.400 -0.015 0.000 0.928 11 E CB 0.209 29.898 29.700 -0.018 0.000 0.937 11 E HN 0.913 nan 8.360 nan 0.000 0.446 12 G N 3.649 112.447 108.800 -0.003 0.000 2.425 12 G HA2 -0.136 3.824 3.960 0.001 0.000 0.177 12 G HA3 -0.136 3.824 3.960 0.001 0.000 0.177 12 G C -0.133 174.767 174.900 0.000 0.000 0.999 12 G CA -0.578 44.524 45.100 0.003 0.000 0.723 12 G HN 0.402 nan 8.290 nan 0.000 0.491 13 R N 1.731 122.228 120.500 -0.005 0.000 2.582 13 R HA 0.567 4.908 4.340 0.001 0.000 0.271 13 R C 1.077 177.374 176.300 -0.005 0.000 1.078 13 R CA 0.360 56.457 56.100 -0.005 0.000 1.127 13 R CB 0.869 31.163 30.300 -0.009 0.000 1.038 13 R HN 0.618 nan 8.270 nan 0.000 0.500 14 S N 0.186 115.884 115.700 -0.004 0.000 2.600 14 S HA 0.048 4.519 4.470 0.001 0.000 0.265 14 S C 0.491 175.088 174.600 -0.005 0.000 1.325 14 S CA -0.612 57.586 58.200 -0.004 0.000 1.002 14 S CB 0.805 64.004 63.200 -0.003 0.000 0.921 14 S HN 0.415 nan 8.310 nan 0.000 0.554 15 D N 1.126 121.523 120.400 -0.005 0.000 2.182 15 D HA -0.071 4.570 4.640 0.001 0.000 0.201 15 D C 1.733 178.030 176.300 -0.005 0.000 0.986 15 D CA 1.467 55.464 54.000 -0.005 0.000 0.847 15 D CB -0.283 40.514 40.800 -0.005 0.000 0.942 15 D HN 0.723 nan 8.370 nan 0.000 0.467 16 E N 0.415 120.612 120.200 -0.005 0.000 2.072 16 E HA -0.122 4.229 4.350 0.001 0.000 0.191 16 E C 2.143 178.740 176.600 -0.005 0.000 0.985 16 E CA 0.764 57.161 56.400 -0.005 0.000 0.801 16 E CB -0.169 29.529 29.700 -0.004 0.000 0.750 16 E HN 0.374 nan 8.360 nan 0.000 0.452 17 Q N -0.020 119.777 119.800 -0.005 0.000 2.084 17 Q HA -0.088 4.253 4.340 0.001 0.000 0.202 17 Q C 2.185 178.181 176.000 -0.007 0.000 0.978 17 Q CA 1.009 56.809 55.803 -0.006 0.000 0.844 17 Q CB -0.114 28.621 28.738 -0.005 0.000 0.898 17 Q HN 0.297 nan 8.270 nan 0.000 0.426 18 L N 0.603 121.821 121.223 -0.008 0.000 2.093 18 L HA -0.158 4.183 4.340 0.001 0.000 0.208 18 L C 2.523 179.388 176.870 -0.008 0.000 1.085 18 L CA 0.994 55.829 54.840 -0.009 0.000 0.755 18 L CB -0.455 41.598 42.059 -0.010 0.000 0.904 18 L HN 0.194 nan 8.230 nan 0.000 0.435 19 K N 0.591 120.986 120.400 -0.007 0.000 2.032 19 K HA -0.213 4.107 4.320 0.001 0.000 0.209 19 K C 1.893 178.488 176.600 -0.008 0.000 1.048 19 K CA 1.801 58.083 56.287 -0.008 0.000 0.927 19 K CB 0.006 32.502 32.500 -0.007 0.000 0.712 19 K HN 0.268 nan 8.250 nan 0.000 0.441 20 N N 1.190 119.885 118.700 -0.008 0.000 2.120 20 N HA -0.169 4.571 4.740 0.001 0.000 0.188 20 N C 1.749 177.254 175.510 -0.008 0.000 1.024 20 N CA 0.930 53.976 53.050 -0.008 0.000 0.852 20 N CB -0.422 38.062 38.487 -0.007 0.000 1.003 20 N HN 0.171 nan 8.380 nan 0.000 0.424 21 L N 1.025 122.243 121.223 -0.009 0.000 2.012 21 L HA -0.098 4.242 4.340 0.001 0.000 0.210 21 L C 2.007 178.872 176.870 -0.009 0.000 1.073 21 L CA 1.338 56.173 54.840 -0.009 0.000 0.748 21 L CB -0.665 41.388 42.059 -0.010 0.000 0.891 21 L HN -0.094 nan 8.230 nan 0.000 0.431 22 V N -0.763 119.146 119.914 -0.009 0.000 2.287 22 V HA -0.297 3.824 4.120 0.001 0.000 0.248 22 V C 2.582 178.668 176.094 -0.013 0.000 1.053 22 V CA 1.973 64.267 62.300 -0.010 0.000 1.027 22 V CB -0.803 31.015 31.823 -0.009 0.000 0.646 22 V HN 0.542 nan 8.190 nan 0.000 0.447 23 S N -0.547 115.145 115.700 -0.013 0.000 2.356 23 S HA -0.184 4.287 4.470 0.001 0.000 0.223 23 S C 1.963 176.555 174.600 -0.013 0.000 1.032 23 S CA 1.374 59.565 58.200 -0.014 0.000 1.005 23 S CB -0.284 62.909 63.200 -0.013 0.000 0.867 23 S HN 0.592 nan 8.310 nan 0.000 0.449 24 E N 0.808 121.002 120.200 -0.010 0.000 2.112 24 E HA 0.026 4.377 4.350 0.001 0.000 0.190 24 E C 2.287 178.882 176.600 -0.008 0.000 0.979 24 E CA 0.453 56.848 56.400 -0.009 0.000 0.814 24 E CB -0.596 29.099 29.700 -0.007 0.000 0.762 24 E HN 0.321 nan 8.360 nan 0.000 0.460 25 V N 1.474 121.383 119.914 -0.008 0.000 2.343 25 V HA -0.228 3.893 4.120 0.001 0.000 0.247 25 V C 2.281 178.371 176.094 -0.008 0.000 1.051 25 V CA 2.089 64.385 62.300 -0.006 0.000 1.036 25 V CB -0.821 30.999 31.823 -0.005 0.000 0.654 25 V HN 0.277 nan 8.190 nan 0.000 0.451 26 T N -0.376 114.170 114.554 -0.012 0.000 2.708 26 T HA -0.198 4.152 4.350 0.001 0.000 0.266 26 T C 1.653 176.343 174.700 -0.016 0.000 1.037 26 T CA 1.709 63.798 62.100 -0.019 0.000 1.146 26 T CB -0.403 68.447 68.868 -0.029 0.000 0.865 26 T HN 0.463 nan 8.240 nan 0.000 0.435 27 D N 1.368 121.760 120.400 -0.014 0.000 2.123 27 D HA -0.058 4.582 4.640 0.001 0.000 0.196 27 D C 2.340 178.635 176.300 -0.008 0.000 0.992 27 D CA 1.357 55.350 54.000 -0.011 0.000 0.833 27 D CB -0.538 40.256 40.800 -0.010 0.000 0.954 27 D HN 0.414 nan 8.370 nan 0.000 0.455 28 A N 0.443 123.259 122.820 -0.007 0.000 1.902 28 A HA -0.132 4.189 4.320 0.001 0.000 0.217 28 A C 2.543 180.125 177.584 -0.003 0.000 1.181 28 A CA 1.312 53.346 52.037 -0.005 0.000 0.623 28 A CB -0.738 18.260 19.000 -0.004 0.000 0.818 28 A HN 0.153 nan 8.150 nan 0.000 0.443 29 V N -0.015 119.897 119.914 -0.003 0.000 2.295 29 V HA -0.265 3.855 4.120 0.001 0.000 0.246 29 V C 2.527 178.619 176.094 -0.003 0.000 1.049 29 V CA 2.304 64.604 62.300 -0.001 0.000 1.024 29 V CB -0.724 31.100 31.823 0.002 0.000 0.648 29 V HN 0.774 nan 8.190 nan 0.000 0.447 30 E N 0.410 120.606 120.200 -0.007 0.000 2.051 30 E HA -0.301 4.050 4.350 0.001 0.000 0.192 30 E C 2.329 178.926 176.600 -0.005 0.000 0.991 30 E CA 1.777 58.172 56.400 -0.008 0.000 0.799 30 E CB -0.123 29.569 29.700 -0.013 0.000 0.748 30 E HN 0.572 nan 8.360 nan 0.000 0.449 31 K N -0.234 120.163 120.400 -0.005 0.000 2.026 31 K HA -0.137 4.184 4.320 0.001 0.000 0.208 31 K C 2.143 178.742 176.600 -0.002 0.000 1.048 31 K CA 2.009 58.294 56.287 -0.004 0.000 0.929 31 K CB -0.181 32.317 32.500 -0.004 0.000 0.713 31 K HN 0.252 nan 8.250 nan 0.000 0.439 32 T N -2.864 111.689 114.554 -0.002 0.000 3.054 32 T HA -0.021 4.330 4.350 0.001 0.000 0.259 32 T C 1.767 176.468 174.700 0.001 0.000 1.092 32 T CA 1.102 63.202 62.100 -0.000 0.000 1.121 32 T CB 0.068 68.936 68.868 -0.000 0.000 0.912 32 T HN 0.389 nan 8.240 nan 0.000 0.489 33 T N -2.923 111.631 114.554 0.001 0.000 2.971 33 T HA 0.490 4.841 4.350 0.001 0.000 0.252 33 T C 1.917 176.618 174.700 0.002 0.000 1.022 33 T CA 0.740 62.842 62.100 0.002 0.000 0.980 33 T CB -0.139 68.731 68.868 0.005 0.000 1.044 33 T HN 0.885 nan 8.240 nan 0.000 0.501 34 G N 1.785 110.585 108.800 0.000 0.000 2.159 34 G HA2 -0.049 3.912 3.960 0.001 0.000 0.256 34 G HA3 -0.049 3.912 3.960 0.001 0.000 0.256 34 G C 0.369 175.270 174.900 0.000 0.000 0.977 34 G CA 0.023 45.123 45.100 -0.000 0.000 0.652 34 G HN 1.274 nan 8.290 nan 0.000 0.531 35 A N -0.075 122.746 122.820 0.001 0.000 2.498 35 A HA 0.481 4.802 4.320 0.001 0.000 0.239 35 A C 0.769 178.351 177.584 -0.004 0.000 1.068 35 A CA 0.554 52.593 52.037 0.003 0.000 0.766 35 A CB 0.205 19.209 19.000 0.007 0.000 1.003 35 A HN 0.885 nan 8.150 nan 0.000 0.497 36 N N 0.944 119.642 118.700 -0.004 0.000 2.412 36 N HA -0.048 4.693 4.740 0.001 0.000 0.258 36 N C 1.236 176.731 175.510 -0.025 0.000 1.236 36 N CA 0.265 53.308 53.050 -0.011 0.000 0.882 36 N CB 0.325 38.808 38.487 -0.007 0.000 1.066 36 N HN 0.699 nan 8.380 nan 0.000 0.465 37 R N 2.344 122.825 120.500 -0.031 0.000 2.105 37 R HA -0.137 4.204 4.340 0.001 0.000 0.239 37 R C 1.093 177.347 176.300 -0.078 0.000 1.135 37 R CA 1.374 57.446 56.100 -0.048 0.000 0.967 37 R CB 0.115 30.392 30.300 -0.039 0.000 0.861 37 R HN 0.676 nan 8.270 nan 0.000 0.442 38 Q N -0.870 118.891 119.800 -0.065 0.000 2.364 38 Q HA -0.076 4.264 4.340 0.001 0.000 0.207 38 Q C 1.284 177.208 176.000 -0.127 0.000 0.970 38 Q CA 1.242 56.995 55.803 -0.083 0.000 0.888 38 Q CB 0.314 29.026 28.738 -0.043 0.000 0.951 38 Q HN 0.383 nan 8.270 nan 0.000 0.469 39 A N -0.026 122.735 122.820 -0.099 0.000 2.387 39 A HA 0.240 4.561 4.320 0.001 0.000 0.234 39 A C 0.734 178.242 177.584 -0.125 0.000 1.253 39 A CA -0.268 51.738 52.037 -0.052 0.000 0.894 39 A CB 0.308 19.333 19.000 0.043 0.000 0.963 39 A HN 0.135 nan 8.150 nan 0.000 0.508 40 I N 1.297 121.722 120.570 -0.240 0.000 2.315 40 I HA 0.324 4.495 4.170 0.001 0.000 0.291 40 I C -0.663 175.257 176.117 -0.327 0.000 1.006 40 I CA -0.592 60.619 61.300 -0.147 0.000 1.265 40 I CB 0.949 38.906 38.000 -0.071 0.000 1.387 40 I HN 0.247 nan 8.210 nan 0.000 0.475 41 H N 4.451 123.518 119.070 -0.005 0.000 2.495 41 H HA 0.663 5.219 4.556 -0.001 0.000 0.348 41 H C -0.883 174.441 175.328 -0.007 0.000 1.113 41 H CA -0.765 55.279 56.048 -0.006 0.000 1.195 41 H CB 1.953 31.712 29.762 -0.006 0.000 1.521 41 H HN 0.192 nan 8.280 nan 0.000 0.509 42 V N 3.443 123.410 119.914 0.089 0.000 2.638 42 V HA 0.399 4.519 4.120 0.001 0.000 0.306 42 V C -0.684 175.434 176.094 0.040 0.000 1.052 42 V CA -0.780 61.549 62.300 0.048 0.000 0.885 42 V CB 2.025 33.858 31.823 0.017 0.000 0.999 42 V HN 0.526 nan 8.190 nan 0.000 0.424 43 V N 5.882 125.812 119.914 0.028 0.000 2.487 43 V HA 0.547 4.668 4.120 0.001 0.000 0.298 43 V C -0.395 175.699 176.094 0.001 0.000 1.028 43 V CA -0.447 61.861 62.300 0.014 0.000 0.860 43 V CB 1.990 33.820 31.823 0.011 0.000 0.991 43 V HN 0.715 nan 8.190 nan 0.000 0.427 44 I N 4.043 124.610 120.570 -0.005 0.000 2.339 44 I HA 0.442 4.613 4.170 0.001 0.000 0.290 44 I C 0.076 176.181 176.117 -0.020 0.000 0.994 44 I CA -0.251 61.039 61.300 -0.015 0.000 1.191 44 I CB 1.333 39.323 38.000 -0.016 0.000 1.343 44 I HN 0.598 nan 8.210 nan 0.000 0.458 45 E N 6.279 126.462 120.200 -0.028 0.000 2.145 45 E HA 0.315 4.665 4.350 0.001 0.000 0.270 45 E C -0.974 175.597 176.600 -0.048 0.000 0.906 45 E CA -0.630 55.751 56.400 -0.033 0.000 0.761 45 E CB 1.761 31.443 29.700 -0.031 0.000 1.116 45 E HN 0.508 nan 8.360 nan 0.000 0.408 46 E N 3.451 123.623 120.200 -0.048 0.000 2.167 46 E HA 0.212 4.563 4.350 0.001 0.000 0.284 46 E C -0.314 176.242 176.600 -0.073 0.000 1.016 46 E CA -0.195 56.169 56.400 -0.060 0.000 0.817 46 E CB 1.136 30.808 29.700 -0.046 0.000 1.080 46 E HN 0.267 nan 8.360 nan 0.000 0.397 47 M N 2.571 122.110 119.600 -0.101 0.000 2.235 47 M HA 0.201 4.682 4.480 0.001 0.000 0.351 47 M C 0.199 176.476 176.300 -0.039 0.000 1.178 47 M CA 0.035 55.280 55.300 -0.092 0.000 1.143 47 M CB 0.739 33.195 32.600 -0.239 0.000 1.530 47 M HN 0.128 nan 8.290 nan 0.000 0.461 48 K N 2.622 122.977 120.400 -0.076 0.000 2.144 48 K HA 0.390 4.711 4.320 0.001 0.000 0.270 48 K C -2.395 174.302 176.600 0.161 0.000 1.005 48 K CA -1.647 54.566 56.287 -0.123 0.000 0.932 48 K CB 0.436 32.582 32.500 -0.589 0.000 1.021 48 K HN 0.252 nan 8.250 nan 0.000 0.462 49 P HA -0.062 nan 4.420 nan 0.000 0.265 49 P C -0.557 176.864 177.300 0.201 0.000 1.187 49 P CA 0.485 63.686 63.100 0.168 0.000 0.766 49 P CB 0.335 32.090 31.700 0.092 0.000 0.820 50 N N 0.099 118.808 118.700 0.014 0.000 2.909 50 N HA -0.198 4.542 4.740 0.001 0.000 0.242 50 N C -0.026 175.490 175.510 0.010 0.000 0.975 50 N CA 1.054 54.091 53.050 -0.022 0.000 0.921 50 N CB -2.011 36.485 38.487 0.016 0.000 1.112 50 N HN 0.635 nan 8.380 nan 0.000 0.581 51 H N -1.160 117.909 119.070 -0.003 0.000 2.505 51 H HA 0.341 4.897 4.556 0.001 0.000 0.286 51 H C -0.122 175.326 175.328 0.199 0.000 1.072 51 H CA 0.198 56.306 56.048 0.100 0.000 1.141 51 H CB 0.081 29.932 29.762 0.148 0.000 1.550 51 H HN 0.514 nan 8.280 nan 0.000 0.547 52 Y N -3.405 116.949 120.300 0.091 0.000 2.689 52 Y HA 0.727 5.278 4.550 0.002 0.000 0.333 52 Y C -0.223 175.695 175.900 0.030 0.000 1.208 52 Y CA -1.349 56.782 58.100 0.053 0.000 1.055 52 Y CB 0.889 39.381 38.460 0.053 0.000 1.304 52 Y HN 0.001 nan 8.280 nan 0.000 0.455 53 G N -0.069 108.807 108.800 0.127 0.000 2.506 53 G HA2 0.528 4.488 3.960 0.001 0.000 0.292 53 G HA3 0.528 4.488 3.960 0.001 0.000 0.292 53 G C -2.524 172.429 174.900 0.088 0.000 1.425 53 G CA -0.446 44.672 45.100 0.030 0.000 0.788 53 G HN 1.250 nan 8.290 nan 0.000 0.490 54 V N -0.564 119.381 119.914 0.052 0.000 2.841 54 V HA 0.663 4.783 4.120 0.001 0.000 0.310 54 V C 0.840 176.947 176.094 0.022 0.000 1.090 54 V CA 0.904 63.232 62.300 0.046 0.000 0.930 54 V CB 1.341 33.199 31.823 0.057 0.000 1.014 54 V HN 2.945 nan 8.190 nan 0.000 0.425 55 A N 4.179 127.010 122.820 0.018 0.000 2.847 55 A HA 0.035 4.355 4.320 0.001 0.000 0.263 55 A C 1.967 179.552 177.584 0.003 0.000 1.391 55 A CA 1.834 53.876 52.037 0.009 0.000 0.866 55 A CB -1.955 17.050 19.000 0.008 0.000 1.057 55 A HN 3.002 nan 8.150 nan 0.000 0.673 56 G N -3.388 105.413 108.800 0.002 0.000 2.179 56 G HA2 0.079 4.040 3.960 0.001 0.000 0.260 56 G HA3 0.079 4.040 3.960 0.001 0.000 0.260 56 G C 0.970 175.860 174.900 -0.016 0.000 0.977 56 G CA 1.152 46.249 45.100 -0.005 0.000 0.641 56 G HN 2.431 nan 8.290 nan 0.000 0.533 57 V N -3.560 116.342 119.914 -0.020 0.000 2.864 57 V HA 0.791 4.912 4.120 0.001 0.000 0.314 57 V C 0.572 176.630 176.094 -0.061 0.000 1.073 57 V CA -1.625 60.653 62.300 -0.036 0.000 0.956 57 V CB 1.645 33.451 31.823 -0.028 0.000 1.023 57 V HN 0.175 nan 8.190 nan 0.000 0.435 58 R N 2.225 122.669 120.500 -0.094 0.000 4.154 58 R HA 0.439 4.779 4.340 0.001 0.000 0.186 58 R C -0.317 175.877 176.300 -0.178 0.000 1.750 58 R CA 0.005 56.000 56.100 -0.175 0.000 1.431 58 R CB -0.179 30.012 30.300 -0.182 0.000 1.383 58 R HN 0.674 nan 8.270 nan 0.000 0.788 59 K N -0.540 119.787 120.400 -0.122 0.000 2.533 59 K HA 0.291 4.611 4.320 0.001 0.000 0.272 59 K C -0.583 176.031 176.600 0.024 0.000 0.985 59 K CA -0.695 55.557 56.287 -0.057 0.000 0.876 59 K CB 2.223 34.709 32.500 -0.023 0.000 1.452 59 K HN 0.046 nan 8.250 nan 0.000 0.439 60 S N 0.123 115.873 115.700 0.083 0.000 2.686 60 S HA 0.168 4.638 4.470 0.001 0.000 0.270 60 S C -0.385 174.257 174.600 0.069 0.000 1.194 60 S CA -0.315 57.961 58.200 0.125 0.000 0.990 60 S CB 0.459 63.741 63.200 0.137 0.000 1.029 60 S HN 0.466 nan 8.310 nan 0.000 0.560 61 D N 0.000 120.437 120.400 0.061 0.000 0.000 61 D HA 0.000 4.641 4.640 0.001 0.000 0.000 61 D CA 0.000 54.024 54.000 0.039 0.000 0.000 61 D CB 0.000 40.820 40.800 0.033 0.000 0.000 61 D HN 0.000 nan 8.370 nan 0.000 0.000