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 2xtg_1_8 DATA FIRST_RESID 2 DATA SEQUENCE PKMKTHKGAK KRVKITASGK VVAMKTGKRH LNWQKSGKEI RQKGRKFVLA DATA SEQUENCE KPEAERIKLL LPY 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.302 177.300 0.003 0.000 1.155 2 P CA 0.000 63.101 63.100 0.002 0.000 0.800 2 P CB 0.000 31.701 31.700 0.001 0.000 0.726 3 K N 2.994 123.397 120.400 0.005 0.000 5.946 3 K HA -0.116 4.204 4.320 -0.000 0.000 0.541 3 K C -0.229 176.376 176.600 0.007 0.000 1.298 3 K CA 0.288 56.579 56.287 0.007 0.000 1.487 3 K CB -0.750 31.752 32.500 0.004 0.000 1.783 3 K HN 0.558 nan 8.250 nan 0.000 0.380 4 M N 3.352 122.960 119.600 0.013 0.000 2.246 4 M HA -0.029 4.451 4.480 -0.000 0.000 0.327 4 M C 0.557 176.863 176.300 0.010 0.000 1.090 4 M CA 1.031 56.338 55.300 0.012 0.000 1.087 4 M CB 0.309 32.921 32.600 0.021 0.000 1.587 4 M HN 0.243 nan 8.290 nan 0.000 0.444 5 K N 1.317 121.717 120.400 -0.000 0.000 2.159 5 K HA 0.347 4.667 4.320 -0.000 0.000 0.266 5 K C 0.017 176.616 176.600 -0.002 0.000 0.975 5 K CA -0.639 55.643 56.287 -0.008 0.000 0.865 5 K CB 1.384 33.867 32.500 -0.028 0.000 1.087 5 K HN 0.715 nan 8.250 nan 0.000 0.446 6 T N -1.079 113.483 114.554 0.013 0.000 2.868 6 T HA 0.021 4.371 4.350 -0.000 0.000 0.292 6 T C 0.264 174.984 174.700 0.033 0.000 1.028 6 T CA -0.539 61.587 62.100 0.043 0.000 1.059 6 T CB 0.681 69.582 68.868 0.055 0.000 0.991 6 T HN 0.453 nan 8.240 nan 0.000 0.531 7 H N 3.083 122.160 119.070 0.011 0.000 3.157 7 H HA 0.205 4.761 4.556 -0.000 0.000 0.260 7 H C 0.973 176.306 175.328 0.009 0.000 1.232 7 H CA -0.433 55.620 56.048 0.008 0.000 1.488 7 H CB 0.651 30.416 29.762 0.006 0.000 1.548 7 H HN 0.594 nan 8.280 nan 0.000 0.487 8 K N 3.264 123.728 120.400 0.107 0.000 2.009 8 K HA -0.103 4.217 4.320 -0.000 0.000 0.210 8 K C 2.151 178.873 176.600 0.203 0.000 1.049 8 K CA 1.219 57.576 56.287 0.116 0.000 0.929 8 K CB -0.762 31.758 32.500 0.034 0.000 0.714 8 K HN 0.743 nan 8.250 nan 0.000 0.440 9 G N 0.996 109.991 108.800 0.326 0.000 2.469 9 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.220 9 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.220 9 G C 1.676 176.632 174.900 0.094 0.000 1.136 9 G CA 1.535 46.767 45.100 0.220 0.000 0.759 9 G HN 0.424 nan 8.290 nan 0.000 0.562 10 A N 0.581 123.451 122.820 0.084 0.000 1.855 10 A HA 0.109 4.428 4.320 -0.000 0.000 0.213 10 A C 2.187 179.779 177.584 0.014 0.000 1.195 10 A CA 1.936 53.922 52.037 -0.085 0.000 0.610 10 A CB -0.517 18.362 19.000 -0.203 0.000 0.837 10 A HN 0.337 nan 8.150 nan 0.000 0.444 11 K N 0.277 120.718 120.400 0.069 0.000 2.127 11 K HA -0.259 4.061 4.320 -0.000 0.000 0.212 11 K C 1.560 178.183 176.600 0.038 0.000 1.050 11 K CA 2.134 58.454 56.287 0.054 0.000 0.929 11 K CB -0.221 32.319 32.500 0.065 0.000 0.715 11 K HN 0.456 nan 8.250 nan 0.000 0.457 12 K N -0.057 120.368 120.400 0.042 0.000 2.555 12 K HA -0.079 4.241 4.320 -0.000 0.000 0.193 12 K C 1.012 177.623 176.600 0.018 0.000 1.032 12 K CA 0.854 57.158 56.287 0.030 0.000 1.004 12 K CB 0.122 32.643 32.500 0.035 0.000 0.804 12 K HN 0.350 nan 8.250 nan 0.000 0.496 13 R N -0.718 119.788 120.500 0.010 0.000 2.563 13 R HA 0.218 4.558 4.340 -0.000 0.000 0.443 13 R C -0.793 175.508 176.300 0.002 0.000 0.956 13 R CA -0.359 55.744 56.100 0.005 0.000 1.141 13 R CB 0.660 30.960 30.300 -0.000 0.000 1.553 13 R HN -0.045 nan 8.270 nan 0.000 0.577 14 V N 1.051 120.968 119.914 0.005 0.000 2.697 14 V HA 0.361 4.481 4.120 -0.000 0.000 0.296 14 V C -1.612 174.490 176.094 0.012 0.000 1.140 14 V CA -0.673 61.631 62.300 0.006 0.000 0.921 14 V CB 2.007 33.826 31.823 -0.006 0.000 1.036 14 V HN 0.348 nan 8.190 nan 0.000 0.438 15 K N 6.006 126.418 120.400 0.019 0.000 2.138 15 K HA 0.655 4.975 4.320 -0.000 0.000 0.263 15 K C -0.834 175.780 176.600 0.023 0.000 0.965 15 K CA -0.733 55.567 56.287 0.022 0.000 0.868 15 K CB 1.864 34.380 32.500 0.025 0.000 1.083 15 K HN 0.802 nan 8.250 nan 0.000 0.443 16 I N 3.302 123.882 120.570 0.018 0.000 2.392 16 I HA 0.258 4.428 4.170 -0.000 0.000 0.295 16 I C 0.113 176.241 176.117 0.019 0.000 0.985 16 I CA -0.265 61.041 61.300 0.010 0.000 1.221 16 I CB 1.624 39.619 38.000 -0.008 0.000 1.366 16 I HN 0.898 nan 8.210 nan 0.000 0.467 17 T N 3.403 117.971 114.554 0.022 0.000 2.852 17 T HA 0.510 4.860 4.350 -0.000 0.000 0.281 17 T C 1.171 175.881 174.700 0.017 0.000 0.993 17 T CA -0.012 62.105 62.100 0.029 0.000 0.933 17 T CB 1.287 70.186 68.868 0.052 0.000 1.187 17 T HN 0.694 nan 8.240 nan 0.000 0.559 18 A N 0.758 123.591 122.820 0.023 0.000 1.858 18 A HA -0.006 4.314 4.320 -0.000 0.000 0.216 18 A C 2.496 180.082 177.584 0.004 0.000 1.190 18 A CA 1.935 53.981 52.037 0.016 0.000 0.617 18 A CB -1.557 17.455 19.000 0.021 0.000 0.827 18 A HN 0.830 nan 8.150 nan 0.000 0.443 19 S N -1.345 114.356 115.700 0.002 0.000 2.537 19 S HA 0.268 4.738 4.470 -0.000 0.000 0.240 19 S C 1.397 175.972 174.600 -0.042 0.000 0.981 19 S CA 1.122 59.312 58.200 -0.017 0.000 0.948 19 S CB -0.189 63.001 63.200 -0.016 0.000 0.759 19 S HN 1.772 nan 8.310 nan 0.000 0.531 20 G N 1.118 109.892 108.800 -0.044 0.000 2.148 20 G HA2 -0.205 3.754 3.960 -0.000 0.000 0.203 20 G HA3 -0.205 3.754 3.960 -0.000 0.000 0.203 20 G C -0.239 174.610 174.900 -0.086 0.000 0.993 20 G CA -0.530 44.530 45.100 -0.066 0.000 0.661 20 G HN 0.466 nan 8.290 nan 0.000 0.518 21 K N 0.628 120.977 120.400 -0.086 0.000 2.276 21 K HA 0.537 4.856 4.320 -0.000 0.000 0.283 21 K C 0.382 176.948 176.600 -0.057 0.000 1.044 21 K CA -0.637 55.564 56.287 -0.143 0.000 0.944 21 K CB 2.330 34.712 32.500 -0.196 0.000 1.012 21 K HN 0.017 nan 8.250 nan 0.000 0.472 22 V N 4.185 124.061 119.914 -0.065 0.000 2.455 22 V HA 0.100 4.220 4.120 -0.000 0.000 0.273 22 V C 0.020 176.147 176.094 0.056 0.000 1.045 22 V CA -0.437 61.856 62.300 -0.011 0.000 0.976 22 V CB 0.939 32.745 31.823 -0.029 0.000 0.993 22 V HN 0.444 nan 8.190 nan 0.000 0.475 23 V N 4.067 124.020 119.914 0.065 0.000 2.769 23 V HA 0.995 5.115 4.120 -0.000 0.000 0.312 23 V C 0.191 176.319 176.094 0.056 0.000 1.061 23 V CA -0.289 62.068 62.300 0.095 0.000 0.931 23 V CB 1.613 33.495 31.823 0.099 0.000 1.010 23 V HN 1.057 nan 8.190 nan 0.000 0.433 24 A N 3.523 126.376 122.820 0.055 0.000 2.568 24 A HA 0.903 5.223 4.320 -0.000 0.000 0.291 24 A C -0.520 177.078 177.584 0.023 0.000 1.159 24 A CA -0.746 51.310 52.037 0.031 0.000 0.679 24 A CB 1.603 20.618 19.000 0.024 0.000 1.285 24 A HN 0.566 nan 8.150 nan 0.000 0.428 25 M N 0.043 119.652 119.600 0.015 0.000 2.208 25 M HA 0.460 4.940 4.480 -0.000 0.000 0.199 25 M C -0.073 176.232 176.300 0.007 0.000 0.987 25 M CA 0.344 55.650 55.300 0.009 0.000 1.703 25 M CB -0.635 31.970 32.600 0.008 0.000 1.054 25 M HN 0.491 nan 8.290 nan 0.000 0.830 26 K N 1.559 121.963 120.400 0.007 0.000 2.426 26 K HA 0.329 4.649 4.320 -0.000 0.000 0.254 26 K C -0.814 175.795 176.600 0.016 0.000 0.936 26 K CA -0.225 56.066 56.287 0.008 0.000 0.801 26 K CB 1.441 33.942 32.500 0.002 0.000 1.139 26 K HN 0.814 nan 8.250 nan 0.000 0.424 27 T N -1.576 112.989 114.554 0.019 0.000 2.856 27 T HA 0.362 4.712 4.350 -0.000 0.000 0.306 27 T C 0.748 175.469 174.700 0.035 0.000 1.062 27 T CA 0.345 62.461 62.100 0.026 0.000 1.083 27 T CB 0.671 69.554 68.868 0.025 0.000 0.984 27 T HN 0.756 nan 8.240 nan 0.000 0.542 28 G N 1.378 110.209 108.800 0.052 0.000 2.502 28 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.273 28 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.273 28 G C 0.016 174.959 174.900 0.071 0.000 1.021 28 G CA 0.451 45.594 45.100 0.072 0.000 1.333 28 G HN 1.090 nan 8.290 nan 0.000 0.508 29 K N -0.343 120.112 120.400 0.093 0.000 2.614 29 K HA 0.120 4.440 4.320 -0.000 0.000 0.183 29 K C 1.887 178.553 176.600 0.111 0.000 1.792 29 K CA -0.436 55.898 56.287 0.079 0.000 1.211 29 K CB -0.005 32.523 32.500 0.046 0.000 1.735 29 K HN 0.129 nan 8.250 nan 0.000 0.587 30 R N 1.316 121.888 120.500 0.121 0.000 2.395 30 R HA -0.070 4.270 4.340 -0.000 0.000 0.203 30 R C 0.484 176.905 176.300 0.202 0.000 1.076 30 R CA 1.420 57.584 56.100 0.106 0.000 1.059 30 R CB -0.273 30.045 30.300 0.031 0.000 0.860 30 R HN 0.580 nan 8.270 nan 0.000 0.476 31 H N -4.519 114.574 119.070 0.039 0.000 2.358 31 H HA -0.000 4.556 4.556 -0.000 0.000 0.165 31 H C 1.074 176.448 175.328 0.076 0.000 1.039 31 H CA -0.417 55.661 56.048 0.050 0.000 0.690 31 H CB -0.617 29.167 29.762 0.036 0.000 1.125 31 H HN -0.093 nan 8.280 nan 0.000 0.480 32 L N 1.751 122.940 121.223 -0.058 0.000 1.990 32 L HA -0.103 4.237 4.340 -0.000 0.000 0.213 32 L C 1.018 177.920 176.870 0.052 0.000 1.072 32 L CA 1.564 56.341 54.840 -0.105 0.000 0.755 32 L CB -1.258 40.808 42.059 0.011 0.000 0.889 32 L HN 0.301 nan 8.230 nan 0.000 0.432 33 N N -0.822 117.930 118.700 0.087 0.000 2.142 33 N HA -0.192 4.548 4.740 -0.000 0.000 0.235 33 N C 0.653 176.322 175.510 0.265 0.000 1.248 33 N CA 1.559 54.673 53.050 0.107 0.000 0.855 33 N CB 0.198 38.724 38.487 0.065 0.000 1.079 33 N HN 0.626 nan 8.380 nan 0.000 0.454 34 W N -0.447 120.837 121.300 -0.026 0.000 0.504 34 W HA -0.040 4.620 4.660 0.000 0.000 0.133 34 W C -1.279 175.229 176.519 -0.019 0.000 0.584 34 W CA -0.159 57.173 57.345 -0.022 0.000 0.140 34 W CB -0.401 29.041 29.460 -0.031 0.000 0.607 34 W HN 0.577 nan 8.180 nan 0.000 0.299 35 Q N 2.288 121.486 119.800 -1.004 0.000 3.793 35 Q HA 0.238 4.578 4.340 -0.000 0.000 0.167 35 Q C -1.616 174.004 176.000 -0.632 0.000 0.828 35 Q CA -0.150 55.042 55.803 -1.018 0.000 0.847 35 Q CB 0.260 28.120 28.738 -1.465 0.000 1.498 35 Q HN 0.226 nan 8.270 nan 0.000 0.471 36 K N 1.796 121.998 120.400 -0.330 0.000 2.604 36 K HA 0.294 4.613 4.320 -0.000 0.000 0.247 36 K C -0.181 176.328 176.600 -0.152 0.000 0.956 36 K CA -0.494 55.677 56.287 -0.194 0.000 0.896 36 K CB 1.747 34.184 32.500 -0.105 0.000 1.131 36 K HN 0.621 nan 8.250 nan 0.000 0.440 37 S N 0.857 116.473 115.700 -0.141 0.000 2.558 37 S HA -0.110 4.360 4.470 -0.000 0.000 0.297 37 S C 1.552 176.106 174.600 -0.077 0.000 1.283 37 S CA 0.247 58.384 58.200 -0.105 0.000 1.044 37 S CB 0.626 63.776 63.200 -0.082 0.000 0.789 37 S HN 0.813 nan 8.310 nan 0.000 0.500 38 G N 2.209 110.970 108.800 -0.066 0.000 2.574 38 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.220 38 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.220 38 G C 1.205 176.081 174.900 -0.041 0.000 1.173 38 G CA 1.293 46.363 45.100 -0.049 0.000 0.772 38 G HN 0.883 nan 8.290 nan 0.000 0.585 39 K N 0.203 120.579 120.400 -0.040 0.000 2.097 39 K HA -0.247 4.073 4.320 -0.000 0.000 0.214 39 K C 2.328 178.910 176.600 -0.032 0.000 1.052 39 K CA 1.979 58.245 56.287 -0.034 0.000 0.932 39 K CB -0.202 32.278 32.500 -0.034 0.000 0.716 39 K HN 0.471 nan 8.250 nan 0.000 0.455 40 E N 0.560 120.739 120.200 -0.036 0.000 1.992 40 E HA -0.216 4.134 4.350 -0.000 0.000 0.202 40 E C 2.118 178.704 176.600 -0.023 0.000 1.007 40 E CA 1.718 58.101 56.400 -0.029 0.000 0.857 40 E CB -0.454 29.225 29.700 -0.035 0.000 0.796 40 E HN 0.574 nan 8.360 nan 0.000 0.486 41 I N -0.169 120.387 120.570 -0.024 0.000 2.502 41 I HA -0.267 3.903 4.170 -0.000 0.000 0.258 41 I C 2.620 178.728 176.117 -0.014 0.000 1.172 41 I CA 1.422 62.714 61.300 -0.014 0.000 1.430 41 I CB -0.317 37.675 38.000 -0.014 0.000 1.086 41 I HN 0.052 nan 8.210 nan 0.000 0.440 42 R N 1.778 122.266 120.500 -0.020 0.000 2.064 42 R HA -0.136 4.203 4.340 -0.000 0.000 0.228 42 R C 1.579 177.868 176.300 -0.020 0.000 1.144 42 R CA 1.603 57.691 56.100 -0.020 0.000 0.932 42 R CB -0.444 29.843 30.300 -0.023 0.000 0.833 42 R HN 0.514 nan 8.270 nan 0.000 0.429 43 Q N 1.004 120.791 119.800 -0.022 0.000 2.383 43 Q HA -0.015 4.325 4.340 -0.000 0.000 0.210 43 Q C -0.778 175.210 176.000 -0.020 0.000 0.891 43 Q CA 0.450 56.239 55.803 -0.023 0.000 0.985 43 Q CB 0.193 28.916 28.738 -0.025 0.000 1.409 43 Q HN -0.015 nan 8.270 nan 0.000 0.391 44 K N 0.263 120.653 120.400 -0.016 0.000 2.562 44 K HA 0.300 4.620 4.320 -0.000 0.000 0.206 44 K C -0.022 176.570 176.600 -0.013 0.000 1.033 44 K CA -0.216 56.064 56.287 -0.011 0.000 1.029 44 K CB 1.049 33.547 32.500 -0.003 0.000 1.393 44 K HN 0.282 nan 8.250 nan 0.000 0.539 45 G N 0.814 109.601 108.800 -0.021 0.000 3.345 45 G HA2 0.402 4.362 3.960 -0.000 0.000 0.202 45 G HA3 0.402 4.362 3.960 -0.000 0.000 0.202 45 G C -0.492 174.394 174.900 -0.023 0.000 1.740 45 G CA -0.249 44.836 45.100 -0.025 0.000 0.806 45 G HN 0.357 nan 8.290 nan 0.000 0.718 46 R N -0.588 119.891 120.500 -0.036 0.000 2.939 46 R HA 0.609 4.949 4.340 -0.000 0.000 0.254 46 R C -0.789 175.481 176.300 -0.051 0.000 1.123 46 R CA -0.667 55.416 56.100 -0.028 0.000 1.020 46 R CB 2.173 32.462 30.300 -0.018 0.000 1.206 46 R HN 0.644 nan 8.270 nan 0.000 0.491 47 K N -0.349 120.040 120.400 -0.017 0.000 2.548 47 K HA 0.378 4.698 4.320 -0.000 0.000 0.282 47 K C -1.024 175.664 176.600 0.147 0.000 1.006 47 K CA -0.849 55.426 56.287 -0.020 0.000 0.892 47 K CB 0.977 33.480 32.500 0.005 0.000 1.499 47 K HN 0.063 nan 8.250 nan 0.000 0.433 48 F N 0.574 120.520 119.950 -0.007 0.000 2.173 48 F HA 0.493 5.020 4.527 -0.000 0.000 0.219 48 F C 0.453 176.246 175.800 -0.011 0.000 0.794 48 F CA -0.391 57.604 58.000 -0.009 0.000 1.131 48 F CB 0.554 39.549 39.000 -0.008 0.000 2.087 48 F HN 0.494 nan 8.300 nan 0.000 0.628 49 V N -0.237 119.796 119.914 0.199 0.000 2.868 49 V HA 0.223 4.343 4.120 -0.000 0.000 0.233 49 V C -1.552 174.530 176.094 -0.020 0.000 1.919 49 V CA -1.224 61.115 62.300 0.065 0.000 0.760 49 V CB -0.461 31.386 31.823 0.039 0.000 1.238 49 V HN 0.630 nan 8.190 nan 0.000 0.554 50 L N 4.566 125.778 121.223 -0.019 0.000 2.331 50 L HA 1.056 5.396 4.340 -0.000 0.000 0.268 50 L C 1.432 178.281 176.870 -0.035 0.000 1.015 50 L CA 1.392 56.200 54.840 -0.054 0.000 0.807 50 L CB 1.726 43.748 42.059 -0.061 0.000 1.293 50 L HN 2.523 nan 8.230 nan 0.000 0.451 51 A N 0.928 123.722 122.820 -0.043 0.000 2.066 51 A HA -0.378 3.942 4.320 -0.000 0.000 0.231 51 A C 1.815 179.380 177.584 -0.031 0.000 0.465 51 A CA 1.961 53.979 52.037 -0.033 0.000 1.110 51 A CB -1.902 17.085 19.000 -0.022 0.000 1.434 51 A HN 0.732 nan 8.150 nan 0.000 0.706 52 K N 0.229 120.613 120.400 -0.026 0.000 2.148 52 K HA 0.019 4.339 4.320 -0.000 0.000 0.204 52 K C -0.465 176.114 176.600 -0.035 0.000 1.050 52 K CA 1.773 58.045 56.287 -0.025 0.000 0.942 52 K CB -0.843 31.647 32.500 -0.017 0.000 0.724 52 K HN 0.719 nan 8.250 nan 0.000 0.446 53 P HA -0.145 nan 4.420 nan 0.000 0.217 53 P C 0.531 177.796 177.300 -0.058 0.000 1.151 53 P CA 1.312 64.379 63.100 -0.054 0.000 0.828 53 P CB 0.147 31.801 31.700 -0.076 0.000 0.788 54 E N 1.146 121.310 120.200 -0.059 0.000 2.035 54 E HA -0.202 4.148 4.350 -0.000 0.000 0.204 54 E C 2.370 178.943 176.600 -0.045 0.000 1.025 54 E CA 1.609 57.975 56.400 -0.055 0.000 0.835 54 E CB -1.059 28.612 29.700 -0.048 0.000 0.764 54 E HN 0.167 nan 8.360 nan 0.000 0.457 55 A N 1.023 123.821 122.820 -0.037 0.000 1.978 55 A HA -0.272 4.048 4.320 -0.000 0.000 0.220 55 A C 2.045 179.609 177.584 -0.033 0.000 1.170 55 A CA 1.867 53.886 52.037 -0.029 0.000 0.636 55 A CB -0.450 18.536 19.000 -0.025 0.000 0.810 55 A HN 0.173 nan 8.150 nan 0.000 0.448 56 E N -0.130 120.045 120.200 -0.041 0.000 2.006 56 E HA -0.085 4.264 4.350 -0.000 0.000 0.192 56 E C 2.126 178.702 176.600 -0.040 0.000 0.993 56 E CA 1.123 57.496 56.400 -0.045 0.000 0.808 56 E CB -0.219 29.453 29.700 -0.047 0.000 0.764 56 E HN 0.534 nan 8.360 nan 0.000 0.449 57 R N 0.171 120.641 120.500 -0.050 0.000 2.316 57 R HA -0.106 4.234 4.340 -0.000 0.000 0.232 57 R C 0.890 177.160 176.300 -0.051 0.000 1.137 57 R CA 0.577 56.641 56.100 -0.060 0.000 1.012 57 R CB -0.280 29.967 30.300 -0.088 0.000 0.859 57 R HN 0.268 nan 8.270 nan 0.000 0.474 58 I N 0.687 121.236 120.570 -0.034 0.000 3.684 58 I HA -0.039 4.131 4.170 -0.000 0.000 0.308 58 I C 0.581 176.706 176.117 0.013 0.000 1.263 58 I CA 1.087 62.377 61.300 -0.017 0.000 1.174 58 I CB -0.420 37.572 38.000 -0.014 0.000 1.021 58 I HN 0.073 nan 8.210 nan 0.000 0.451 59 K N 0.054 120.468 120.400 0.022 0.000 2.585 59 K HA 0.346 4.666 4.320 -0.000 0.000 0.210 59 K C 0.573 177.217 176.600 0.075 0.000 1.294 59 K CA 0.056 56.384 56.287 0.068 0.000 1.025 59 K CB 0.975 33.537 32.500 0.104 0.000 1.076 59 K HN 0.104 nan 8.250 nan 0.000 0.613 60 L N 2.410 123.657 121.223 0.040 0.000 3.141 60 L HA 0.247 4.587 4.340 -0.000 0.000 0.263 60 L C 0.630 177.529 176.870 0.048 0.000 1.312 60 L CA -0.263 54.605 54.840 0.047 0.000 1.012 60 L CB -0.083 41.991 42.059 0.026 0.000 1.408 60 L HN 0.047 nan 8.230 nan 0.000 0.559 61 L N -1.378 119.880 121.223 0.058 0.000 1.950 61 L HA -0.068 4.272 4.340 -0.000 0.000 0.210 61 L C 2.092 179.093 176.870 0.218 0.000 1.079 61 L CA 1.335 56.233 54.840 0.097 0.000 0.754 61 L CB -0.934 41.169 42.059 0.073 0.000 0.889 61 L HN 0.145 nan 8.230 nan 0.000 0.433 62 L N 0.593 121.900 121.223 0.141 0.000 2.263 62 L HA -0.112 4.228 4.340 -0.000 0.000 0.216 62 L C -0.174 176.766 176.870 0.117 0.000 1.111 62 L CA 0.963 55.872 54.840 0.116 0.000 0.773 62 L CB -1.601 40.494 42.059 0.060 0.000 0.906 62 L HN 0.467 nan 8.230 nan 0.000 0.439 63 P HA -0.027 nan 4.420 nan 0.000 0.252 63 P C -0.088 177.333 177.300 0.201 0.000 1.211 63 P CA -0.007 63.162 63.100 0.115 0.000 0.824 63 P CB 0.491 32.240 31.700 0.082 0.000 1.077 64 Y N 0.000 120.306 120.300 0.010 0.000 2.660 64 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 64 Y CA 0.000 58.104 58.100 0.007 0.000 1.940 64 Y CB 0.000 38.463 38.460 0.005 0.000 1.050 64 Y HN 0.000 nan 8.280 nan 0.000 0.758