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 1kh0_1_B DATA FIRST_RESID 2 DATA SEQUENCE EEVTIKANLI FANGSTQTAE FKGTKEKALS EVLAYADTLK KDNGEWTIDK DATA SEQUENCE RVTNGVIILN IKFAG 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.603 176.600 0.005 0.000 1.382 2 E CA 0.000 56.402 56.400 0.004 0.000 0.976 2 E CB 0.000 29.702 29.700 0.003 0.000 0.812 3 E N 0.734 120.938 120.200 0.006 0.000 2.283 3 E HA 0.652 5.002 4.350 -0.001 0.000 0.271 3 E C -0.647 175.958 176.600 0.009 0.000 1.031 3 E CA -0.895 55.510 56.400 0.009 0.000 0.868 3 E CB 2.130 31.837 29.700 0.012 0.000 1.094 3 E HN 0.181 nan 8.360 nan 0.000 0.401 4 V N 1.547 121.469 119.914 0.013 0.000 3.113 4 V HA 0.478 4.597 4.120 -0.001 0.000 0.316 4 V C -0.891 175.216 176.094 0.021 0.000 1.125 4 V CA -0.453 61.854 62.300 0.013 0.000 1.026 4 V CB 2.556 34.385 31.823 0.010 0.000 1.080 4 V HN 0.928 nan 8.190 nan 0.000 0.444 5 T N 4.506 119.071 114.554 0.019 0.000 2.823 5 T HA 0.636 4.985 4.350 -0.001 0.000 0.279 5 T C -0.619 174.101 174.700 0.033 0.000 0.998 5 T CA -0.077 62.039 62.100 0.027 0.000 0.994 5 T CB 0.934 69.810 68.868 0.013 0.000 0.960 5 T HN 0.475 nan 8.240 nan 0.000 0.448 6 I N 2.906 123.512 120.570 0.060 0.000 2.418 6 I HA 0.445 4.614 4.170 -0.001 0.000 0.287 6 I C -0.157 176.008 176.117 0.080 0.000 1.008 6 I CA -0.885 60.451 61.300 0.060 0.000 1.104 6 I CB 1.938 39.974 38.000 0.060 0.000 1.264 6 I HN 0.346 nan 8.210 nan 0.000 0.438 7 K N 5.373 125.801 120.400 0.047 0.000 2.274 7 K HA 0.791 5.110 4.320 -0.001 0.000 0.262 7 K C -1.006 175.620 176.600 0.043 0.000 0.961 7 K CA -0.360 55.952 56.287 0.041 0.000 0.833 7 K CB 1.728 34.238 32.500 0.016 0.000 1.102 7 K HN 0.709 nan 8.250 nan 0.000 0.436 8 A N 4.185 127.044 122.820 0.065 0.000 2.331 8 A HA 0.456 4.776 4.320 -0.001 0.000 0.320 8 A C -1.182 176.432 177.584 0.050 0.000 1.138 8 A CA -0.979 51.089 52.037 0.052 0.000 0.790 8 A CB 0.727 19.779 19.000 0.088 0.000 1.206 8 A HN 0.804 nan 8.150 nan 0.000 0.470 9 N N 2.299 121.011 118.700 0.020 0.000 2.426 9 N HA 0.379 5.118 4.740 -0.001 0.000 0.257 9 N C -1.069 174.439 175.510 -0.002 0.000 1.002 9 N CA -0.010 53.050 53.050 0.018 0.000 0.942 9 N CB 1.383 39.873 38.487 0.004 0.000 1.112 9 N HN 0.574 nan 8.380 nan 0.000 0.499 10 L N 3.564 124.790 121.223 0.006 0.000 2.257 10 L HA 0.519 4.858 4.340 -0.001 0.000 0.290 10 L C 0.112 176.811 176.870 -0.285 0.000 1.044 10 L CA -0.456 54.327 54.840 -0.095 0.000 0.810 10 L CB 0.751 42.787 42.059 -0.039 0.000 1.193 10 L HN 0.302 nan 8.230 nan 0.000 0.425 11 I N 3.484 123.884 120.570 -0.283 0.000 2.382 11 I HA 0.351 4.521 4.170 -0.001 0.000 0.286 11 I C -0.455 175.523 176.117 -0.231 0.000 1.002 11 I CA -0.265 60.922 61.300 -0.188 0.000 1.135 11 I CB 0.970 38.942 38.000 -0.047 0.000 1.288 11 I HN 0.313 nan 8.210 nan 0.000 0.448 12 F N 3.237 123.281 119.950 0.157 0.000 2.403 12 F HA 0.479 5.006 4.527 -0.001 0.000 0.326 12 F C 1.521 177.385 175.800 0.107 0.000 1.081 12 F CA -0.412 57.665 58.000 0.129 0.000 1.041 12 F CB 1.143 40.149 39.000 0.009 0.000 1.234 12 F HN 0.498 nan 8.300 nan 0.000 0.503 13 A N 1.402 124.403 122.820 0.302 0.000 1.908 13 A HA -0.272 4.047 4.320 -0.001 0.000 0.218 13 A C 1.885 179.553 177.584 0.140 0.000 1.181 13 A CA 2.114 54.260 52.037 0.182 0.000 0.627 13 A CB -1.161 17.934 19.000 0.158 0.000 0.818 13 A HN 0.854 nan 8.150 nan 0.000 0.445 14 N N -1.118 117.668 118.700 0.143 0.000 2.520 14 N HA 0.183 4.923 4.740 -0.001 0.000 0.185 14 N C 1.127 176.694 175.510 0.094 0.000 1.068 14 N CA 1.807 54.912 53.050 0.092 0.000 0.911 14 N CB -0.481 38.040 38.487 0.057 0.000 0.961 14 N HN 0.927 nan 8.380 nan 0.000 0.446 15 G N -1.099 107.779 108.800 0.129 0.000 2.238 15 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.217 15 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.217 15 G C 0.184 175.159 174.900 0.126 0.000 0.996 15 G CA 0.217 45.381 45.100 0.106 0.000 0.632 15 G HN 0.846 nan 8.290 nan 0.000 0.503 16 S N 0.455 116.252 115.700 0.162 0.000 2.589 16 S HA 0.636 5.105 4.470 -0.001 0.000 0.265 16 S C 0.230 174.999 174.600 0.283 0.000 1.342 16 S CA 0.950 59.257 58.200 0.178 0.000 1.005 16 S CB 1.614 64.893 63.200 0.131 0.000 0.909 16 S HN 1.763 nan 8.310 nan 0.000 0.555 17 T N -1.010 113.682 114.554 0.229 0.000 2.903 17 T HA 0.679 5.028 4.350 -0.001 0.000 0.299 17 T C -1.065 173.773 174.700 0.230 0.000 1.093 17 T CA -0.895 61.330 62.100 0.209 0.000 1.002 17 T CB 1.551 70.481 68.868 0.104 0.000 1.127 17 T HN 0.759 nan 8.240 nan 0.000 0.488 18 Q N 0.248 120.192 119.800 0.240 0.000 2.495 18 Q HA 0.727 5.066 4.340 -0.001 0.000 0.287 18 Q C -0.929 175.160 176.000 0.148 0.000 1.078 18 Q CA -1.150 54.785 55.803 0.220 0.000 0.793 18 Q CB 2.686 31.634 28.738 0.349 0.000 1.459 18 Q HN 0.983 nan 8.270 nan 0.000 0.422 19 T N -2.381 112.243 114.554 0.116 0.000 2.916 19 T HA 0.929 5.279 4.350 -0.001 0.000 0.292 19 T C -1.117 173.619 174.700 0.061 0.000 1.055 19 T CA -0.810 61.337 62.100 0.079 0.000 1.009 19 T CB 1.918 70.807 68.868 0.036 0.000 1.118 19 T HN 0.679 nan 8.240 nan 0.000 0.497 20 A N 0.999 123.841 122.820 0.037 0.000 2.520 20 A HA 0.786 5.106 4.320 -0.001 0.000 0.298 20 A C -1.028 176.505 177.584 -0.084 0.000 1.051 20 A CA -0.804 51.184 52.037 -0.081 0.000 0.690 20 A CB 1.729 20.725 19.000 -0.007 0.000 1.281 20 A HN 1.043 nan 8.150 nan 0.000 0.402 21 E N 1.469 121.505 120.200 -0.273 0.000 2.246 21 E HA 0.678 5.027 4.350 -0.001 0.000 0.266 21 E C -1.962 174.420 176.600 -0.363 0.000 0.880 21 E CA -0.333 55.966 56.400 -0.169 0.000 0.762 21 E CB 1.143 30.767 29.700 -0.126 0.000 1.180 21 E HN 0.462 nan 8.360 nan 0.000 0.416 22 F N 2.799 122.706 119.950 -0.071 0.000 2.546 22 F HA 0.494 5.020 4.527 -0.000 0.000 0.320 22 F C 0.070 175.843 175.800 -0.044 0.000 1.076 22 F CA -0.836 57.124 58.000 -0.066 0.000 0.928 22 F CB 1.873 40.833 39.000 -0.067 0.000 1.189 22 F HN 0.198 nan 8.300 nan 0.000 0.465 23 K N 1.733 122.218 120.400 0.142 0.000 2.371 23 K HA 0.893 5.213 4.320 -0.001 0.000 0.251 23 K C -0.622 176.022 176.600 0.073 0.000 0.934 23 K CA -0.340 55.992 56.287 0.074 0.000 0.798 23 K CB 1.890 34.405 32.500 0.024 0.000 1.204 23 K HN 0.889 nan 8.250 nan 0.000 0.427 24 G N 0.680 109.508 108.800 0.047 0.000 2.345 24 G HA2 0.089 4.049 3.960 -0.001 0.000 0.285 24 G HA3 0.089 4.049 3.960 -0.001 0.000 0.285 24 G C -0.987 173.925 174.900 0.021 0.000 1.297 24 G CA -0.169 44.952 45.100 0.034 0.000 0.875 24 G HN 0.767 nan 8.290 nan 0.000 0.506 25 T N -0.713 113.849 114.554 0.014 0.000 2.900 25 T HA 0.293 4.642 4.350 -0.001 0.000 0.307 25 T C 1.536 176.239 174.700 0.005 0.000 1.065 25 T CA 0.781 62.886 62.100 0.008 0.000 1.105 25 T CB 1.595 70.466 68.868 0.006 0.000 0.979 25 T HN 0.912 nan 8.240 nan 0.000 0.544 26 K N 1.133 121.534 120.400 0.003 0.000 2.059 26 K HA -0.266 4.054 4.320 -0.001 0.000 0.212 26 K C 1.735 178.330 176.600 -0.009 0.000 1.050 26 K CA 2.273 58.559 56.287 -0.002 0.000 0.927 26 K CB -0.322 32.177 32.500 -0.001 0.000 0.714 26 K HN 0.760 nan 8.250 nan 0.000 0.447 27 E N 0.678 120.874 120.200 -0.007 0.000 2.047 27 E HA -0.160 4.190 4.350 -0.001 0.000 0.191 27 E C 2.021 178.610 176.600 -0.018 0.000 0.987 27 E CA 1.410 57.803 56.400 -0.011 0.000 0.799 27 E CB -0.086 29.611 29.700 -0.006 0.000 0.752 27 E HN 0.207 nan 8.360 nan 0.000 0.449 28 K N 0.560 120.952 120.400 -0.014 0.000 2.062 28 K HA 0.038 4.358 4.320 -0.001 0.000 0.205 28 K C 1.885 178.462 176.600 -0.038 0.000 1.051 28 K CA 1.280 57.556 56.287 -0.018 0.000 0.941 28 K CB -0.405 32.094 32.500 -0.002 0.000 0.719 28 K HN 0.119 nan 8.250 nan 0.000 0.440 29 A N 0.521 123.325 122.820 -0.026 0.000 1.902 29 A HA -0.105 4.215 4.320 -0.001 0.000 0.217 29 A C 2.087 179.602 177.584 -0.117 0.000 1.181 29 A CA 1.534 53.547 52.037 -0.039 0.000 0.623 29 A CB -0.699 18.312 19.000 0.018 0.000 0.818 29 A HN 0.355 nan 8.150 nan 0.000 0.443 30 L N 0.873 122.048 121.223 -0.081 0.000 2.046 30 L HA -0.144 4.196 4.340 -0.001 0.000 0.208 30 L C 2.703 179.496 176.870 -0.128 0.000 1.077 30 L CA 2.834 57.615 54.840 -0.097 0.000 0.747 30 L CB -0.606 41.421 42.059 -0.053 0.000 0.896 30 L HN 0.483 nan 8.230 nan 0.000 0.432 31 S N -1.805 113.836 115.700 -0.099 0.000 2.423 31 S HA -0.104 4.366 4.470 -0.001 0.000 0.231 31 S C 1.781 176.293 174.600 -0.147 0.000 1.014 31 S CA 0.766 58.913 58.200 -0.088 0.000 0.965 31 S CB -0.531 62.642 63.200 -0.045 0.000 0.785 31 S HN 0.508 nan 8.310 nan 0.000 0.495 32 E N 1.387 121.444 120.200 -0.237 0.000 2.107 32 E HA 0.021 4.371 4.350 -0.001 0.000 0.191 32 E C 2.340 178.542 176.600 -0.663 0.000 0.982 32 E CA 0.894 57.063 56.400 -0.385 0.000 0.809 32 E CB -0.639 28.806 29.700 -0.424 0.000 0.756 32 E HN 0.480 nan 8.360 nan 0.000 0.459 33 V N 1.612 121.088 119.914 -0.729 0.000 2.407 33 V HA -0.210 3.909 4.120 -0.001 0.000 0.248 33 V C 2.475 178.394 176.094 -0.292 0.000 1.055 33 V CA 1.241 63.177 62.300 -0.606 0.000 1.049 33 V CB -0.497 31.118 31.823 -0.345 0.000 0.662 33 V HN 0.196 nan 8.190 nan 0.000 0.455 34 L N 0.002 121.080 121.223 -0.243 0.000 2.156 34 L HA -0.069 4.271 4.340 -0.001 0.000 0.208 34 L C 2.716 179.553 176.870 -0.055 0.000 1.095 34 L CA 1.273 56.000 54.840 -0.188 0.000 0.770 34 L CB -0.764 41.255 42.059 -0.067 0.000 0.914 34 L HN 0.356 nan 8.230 nan 0.000 0.439 35 A N -0.525 122.270 122.820 -0.042 0.000 1.898 35 A HA -0.276 4.044 4.320 -0.001 0.000 0.216 35 A C 2.186 179.822 177.584 0.085 0.000 1.181 35 A CA 1.383 53.440 52.037 0.033 0.000 0.620 35 A CB -0.782 18.226 19.000 0.014 0.000 0.819 35 A HN 0.435 nan 8.150 nan 0.000 0.442 36 Y N 0.713 120.969 120.300 -0.074 0.000 2.145 36 Y HA -0.082 4.467 4.550 -0.001 0.000 0.286 36 Y C 2.650 178.589 175.900 0.065 0.000 1.145 36 Y CA 1.103 59.219 58.100 0.028 0.000 1.148 36 Y CB -0.653 37.855 38.460 0.081 0.000 0.981 36 Y HN 0.298 nan 8.280 nan 0.000 0.507 37 A N -0.110 122.668 122.820 -0.069 0.000 1.933 37 A HA -0.185 4.135 4.320 -0.001 0.000 0.218 37 A C 1.930 179.596 177.584 0.137 0.000 1.175 37 A CA 1.962 53.906 52.037 -0.155 0.000 0.628 37 A CB -0.789 17.742 19.000 -0.780 0.000 0.814 37 A HN 0.505 nan 8.150 nan 0.000 0.444 38 D N -0.496 120.039 120.400 0.225 0.000 2.178 38 D HA -0.108 4.532 4.640 -0.001 0.000 0.202 38 D C 2.301 178.717 176.300 0.193 0.000 0.974 38 D CA 1.897 56.107 54.000 0.350 0.000 0.841 38 D CB -0.434 40.529 40.800 0.272 0.000 0.953 38 D HN 0.640 nan 8.370 nan 0.000 0.478 39 T N -1.480 113.124 114.554 0.082 0.000 2.951 39 T HA -0.037 4.313 4.350 -0.001 0.000 0.268 39 T C 2.124 176.823 174.700 -0.002 0.000 1.073 39 T CA 0.479 62.597 62.100 0.031 0.000 1.134 39 T CB -0.370 68.499 68.868 0.001 0.000 0.884 39 T HN 0.130 nan 8.240 nan 0.000 0.479 40 L N -0.112 121.096 121.223 -0.024 0.000 2.418 40 L HA 0.183 4.523 4.340 -0.001 0.000 0.218 40 L C 2.769 179.697 176.870 0.097 0.000 1.125 40 L CA 0.587 55.391 54.840 -0.059 0.000 0.835 40 L CB -0.339 41.586 42.059 -0.223 0.000 0.953 40 L HN 0.230 nan 8.230 nan 0.000 0.454 41 K N 0.332 120.899 120.400 0.279 0.000 2.103 41 K HA -0.225 4.095 4.320 -0.001 0.000 0.207 41 K C 2.177 178.870 176.600 0.153 0.000 1.048 41 K CA 1.133 57.604 56.287 0.308 0.000 0.930 41 K CB -0.086 32.573 32.500 0.265 0.000 0.716 41 K HN 0.124 nan 8.250 nan 0.000 0.444 42 K N 1.240 121.693 120.400 0.089 0.000 2.044 42 K HA -0.212 4.107 4.320 -0.001 0.000 0.210 42 K C 0.955 177.573 176.600 0.029 0.000 1.049 42 K CA 1.972 58.288 56.287 0.047 0.000 0.927 42 K CB -0.003 32.514 32.500 0.027 0.000 0.713 42 K HN 0.153 nan 8.250 nan 0.000 0.443 43 D N -0.491 119.910 120.400 0.002 0.000 2.367 43 D HA 0.014 4.653 4.640 -0.001 0.000 0.207 43 D C 0.881 177.169 176.300 -0.020 0.000 1.034 43 D CA 0.322 54.306 54.000 -0.026 0.000 0.861 43 D CB 0.224 40.978 40.800 -0.075 0.000 0.943 43 D HN 0.276 nan 8.370 nan 0.000 0.515 44 N N 0.121 118.834 118.700 0.021 0.000 2.181 44 N HA 0.208 4.948 4.740 -0.001 0.000 0.207 44 N C 1.034 176.696 175.510 0.254 0.000 1.182 44 N CA 0.414 53.514 53.050 0.084 0.000 0.893 44 N CB 2.523 40.969 38.487 -0.068 0.000 1.032 44 N HN 0.112 nan 8.380 nan 0.000 0.513 45 G N 1.464 110.406 108.800 0.237 0.000 2.710 45 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.668 45 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.668 45 G C -0.835 174.237 174.900 0.287 0.000 1.320 45 G CA -0.771 44.462 45.100 0.223 0.000 0.860 45 G HN 0.030 nan 8.290 nan 0.000 0.538 46 E N 0.183 120.451 120.200 0.113 0.000 2.398 46 E HA 0.282 4.631 4.350 -0.001 0.000 0.263 46 E C 0.612 177.186 176.600 -0.043 0.000 1.046 46 E CA 0.501 56.870 56.400 -0.052 0.000 0.908 46 E CB 0.543 30.158 29.700 -0.142 0.000 0.963 46 E HN 0.624 nan 8.360 nan 0.000 0.431 47 W N 0.298 121.477 121.300 -0.201 0.000 2.736 47 W HA 0.588 5.248 4.660 -0.000 0.000 0.355 47 W C -0.586 175.760 176.519 -0.288 0.000 1.102 47 W CA -0.980 56.090 57.345 -0.458 0.000 1.164 47 W CB 0.599 29.494 29.460 -0.942 0.000 1.422 47 W HN 0.376 nan 8.180 nan 0.000 0.572 48 T N -0.610 114.036 114.554 0.155 0.000 2.906 48 T HA 0.778 5.127 4.350 -0.001 0.000 0.295 48 T C -0.974 173.831 174.700 0.176 0.000 1.061 48 T CA -0.741 61.456 62.100 0.162 0.000 1.000 48 T CB 2.442 71.325 68.868 0.024 0.000 1.103 48 T HN 0.471 nan 8.240 nan 0.000 0.486 49 I N 1.786 122.458 120.570 0.170 0.000 2.647 49 I HA 0.528 4.697 4.170 -0.001 0.000 0.295 49 I C -1.280 174.851 176.117 0.023 0.000 1.078 49 I CA -0.920 60.405 61.300 0.042 0.000 1.048 49 I CB 2.362 40.361 38.000 -0.000 0.000 1.239 49 I HN 0.956 nan 8.210 nan 0.000 0.421 50 D N 3.991 124.385 120.400 -0.009 0.000 2.531 50 D HA 0.654 5.294 4.640 -0.001 0.000 0.244 50 D C -0.974 175.317 176.300 -0.014 0.000 1.090 50 D CA -0.862 53.135 54.000 -0.005 0.000 0.989 50 D CB 2.141 42.938 40.800 -0.004 0.000 1.433 50 D HN 0.409 nan 8.370 nan 0.000 0.492 51 K N -0.461 119.933 120.400 -0.009 0.000 2.508 51 K HA 0.614 4.933 4.320 -0.001 0.000 0.260 51 K C -1.308 175.288 176.600 -0.007 0.000 0.949 51 K CA -0.963 55.318 56.287 -0.011 0.000 0.834 51 K CB 1.586 34.080 32.500 -0.010 0.000 1.365 51 K HN 0.703 nan 8.250 nan 0.000 0.437 52 R N 0.872 121.368 120.500 -0.006 0.000 2.710 52 R HA 0.480 4.819 4.340 -0.001 0.000 0.270 52 R C -1.968 174.330 176.300 -0.003 0.000 1.021 52 R CA -0.754 55.344 56.100 -0.003 0.000 0.889 52 R CB 1.182 31.480 30.300 -0.003 0.000 1.243 52 R HN 0.290 nan 8.270 nan 0.000 0.464 53 V N 1.388 121.302 119.914 -0.001 0.000 2.407 53 V HA 0.459 4.578 4.120 -0.001 0.000 0.291 53 V C -0.538 175.556 176.094 -0.000 0.000 1.018 53 V CA -0.525 61.775 62.300 -0.001 0.000 0.842 53 V CB 1.838 33.660 31.823 -0.000 0.000 0.996 53 V HN 0.846 nan 8.190 nan 0.000 0.426 54 T N 4.028 118.582 114.554 0.000 0.000 2.833 54 T HA 0.373 4.723 4.350 -0.001 0.000 0.297 54 T C 0.281 174.981 174.700 0.001 0.000 1.015 54 T CA -0.394 61.707 62.100 0.000 0.000 0.963 54 T CB 0.200 69.069 68.868 0.001 0.000 0.955 54 T HN 0.827 nan 8.240 nan 0.000 0.449 55 N N 2.340 121.041 118.700 0.000 0.000 2.738 55 N HA -0.235 4.505 4.740 -0.001 0.000 0.249 55 N C 1.116 176.626 175.510 0.000 0.000 1.047 55 N CA 0.470 53.520 53.050 0.000 0.000 0.707 55 N CB -0.907 37.580 38.487 -0.000 0.000 0.937 55 N HN 1.167 nan 8.380 nan 0.000 0.545 56 G N -2.071 106.730 108.800 0.001 0.000 2.189 56 G HA2 -0.353 3.607 3.960 -0.001 0.000 0.267 56 G HA3 -0.353 3.607 3.960 -0.001 0.000 0.267 56 G C 0.184 175.086 174.900 0.002 0.000 0.975 56 G CA 0.514 45.615 45.100 0.001 0.000 0.644 56 G HN 0.439 nan 8.290 nan 0.000 0.537 57 V N 1.856 121.771 119.914 0.002 0.000 2.407 57 V HA 0.514 4.634 4.120 -0.001 0.000 0.278 57 V C 0.883 176.979 176.094 0.004 0.000 1.037 57 V CA -0.720 61.582 62.300 0.004 0.000 0.900 57 V CB 1.653 33.478 31.823 0.003 0.000 0.983 57 V HN 0.299 nan 8.190 nan 0.000 0.459 58 I N 6.068 126.641 120.570 0.006 0.000 2.396 58 I HA 0.322 4.491 4.170 -0.001 0.000 0.289 58 I C -0.229 175.890 176.117 0.004 0.000 1.056 58 I CA 0.225 61.526 61.300 0.003 0.000 1.365 58 I CB 0.565 38.566 38.000 0.001 0.000 1.407 58 I HN 0.424 nan 8.210 nan 0.000 0.509 59 I N 7.723 128.293 120.570 -0.000 0.000 2.389 59 I HA 0.387 4.557 4.170 -0.001 0.000 0.288 59 I C -0.490 175.621 176.117 -0.010 0.000 0.999 59 I CA -0.507 60.792 61.300 -0.001 0.000 1.129 59 I CB 1.360 39.360 38.000 -0.000 0.000 1.288 59 I HN 0.352 nan 8.210 nan 0.000 0.444 60 L N 6.197 127.411 121.223 -0.015 0.000 2.329 60 L HA 0.502 4.841 4.340 -0.001 0.000 0.279 60 L C -0.420 176.425 176.870 -0.041 0.000 1.014 60 L CA -0.769 54.050 54.840 -0.036 0.000 0.814 60 L CB 1.512 43.534 42.059 -0.062 0.000 1.257 60 L HN 0.506 nan 8.230 nan 0.000 0.424 61 N N 3.707 122.378 118.700 -0.047 0.000 2.424 61 N HA 0.523 5.262 4.740 -0.001 0.000 0.271 61 N C -0.870 174.583 175.510 -0.094 0.000 0.985 61 N CA -0.209 52.810 53.050 -0.052 0.000 0.921 61 N CB 1.927 40.394 38.487 -0.033 0.000 1.149 61 N HN 0.436 nan 8.380 nan 0.000 0.492 62 I N 2.274 122.763 120.570 -0.135 0.000 2.382 62 I HA 0.272 4.442 4.170 -0.001 0.000 0.285 62 I C -0.365 175.585 176.117 -0.278 0.000 1.007 62 I CA -0.832 60.309 61.300 -0.266 0.000 1.142 62 I CB 0.951 38.727 38.000 -0.373 0.000 1.289 62 I HN 0.009 nan 8.210 nan 0.000 0.453 63 K N 6.098 126.351 120.400 -0.245 0.000 2.213 63 K HA 0.582 4.901 4.320 -0.001 0.000 0.270 63 K C -1.000 175.479 176.600 -0.201 0.000 1.002 63 K CA -0.181 56.021 56.287 -0.142 0.000 0.868 63 K CB 1.048 33.520 32.500 -0.048 0.000 1.093 63 K HN 0.207 nan 8.250 nan 0.000 0.454 64 F N 0.784 120.725 119.950 -0.015 0.000 2.421 64 F HA 0.367 4.894 4.527 -0.001 0.000 0.337 64 F C 1.290 177.140 175.800 0.083 0.000 1.105 64 F CA -0.779 57.271 58.000 0.083 0.000 1.049 64 F CB 1.701 40.776 39.000 0.125 0.000 1.139 64 F HN 0.664 nan 8.300 nan 0.000 0.479 65 A N 2.428 125.384 122.820 0.227 0.000 2.016 65 A HA 0.458 4.777 4.320 -0.001 0.000 0.217 65 A C 1.276 178.949 177.584 0.150 0.000 1.162 65 A CA 0.934 53.055 52.037 0.140 0.000 0.662 65 A CB -1.040 18.006 19.000 0.077 0.000 0.812 65 A HN 1.381 nan 8.150 nan 0.000 0.450 66 G N 0.000 108.918 108.800 0.196 0.000 0.000 66 G HA2 0.000 3.960 3.960 -0.001 0.000 0.000 66 G HA3 0.000 3.960 3.960 -0.001 0.000 0.000 66 G CA 0.000 45.189 45.100 0.148 0.000 0.000 66 G HN 0.000 nan 8.290 nan 0.000 0.000