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 3kir_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 0.000 177.304 177.300 0.006 0.000 1.155 2 P CA 0.000 63.103 63.100 0.006 0.000 0.800 2 P CB 0.000 31.702 31.700 0.004 0.000 0.726 3 K N 3.635 124.040 120.400 0.008 0.000 6.320 3 K HA -0.107 4.213 4.320 0.000 0.000 0.744 3 K C 0.200 176.808 176.600 0.013 0.000 1.766 3 K CA 0.333 56.626 56.287 0.009 0.000 1.669 3 K CB -0.453 32.050 32.500 0.004 0.000 2.014 3 K HN 0.592 nan 8.250 nan 0.000 0.322 4 M N 2.766 122.378 119.600 0.019 0.000 2.240 4 M HA 0.159 4.639 4.480 0.000 0.000 0.317 4 M C 0.370 176.685 176.300 0.026 0.000 1.087 4 M CA 0.441 55.756 55.300 0.025 0.000 1.176 4 M CB 0.122 32.742 32.600 0.032 0.000 1.439 4 M HN 0.274 nan 8.290 nan 0.000 0.452 5 K N 0.758 121.176 120.400 0.029 0.000 2.123 5 K HA 0.432 4.752 4.320 0.000 0.000 0.248 5 K C -0.115 176.511 176.600 0.043 0.000 0.969 5 K CA -0.725 55.578 56.287 0.026 0.000 0.882 5 K CB 1.556 34.065 32.500 0.015 0.000 1.080 5 K HN 0.793 nan 8.250 nan 0.000 0.441 6 T N -1.484 113.093 114.554 0.039 0.000 2.856 6 T HA 0.031 4.381 4.350 0.000 0.000 0.292 6 T C 0.209 174.947 174.700 0.064 0.000 0.980 6 T CA -0.655 61.482 62.100 0.061 0.000 1.091 6 T CB 0.626 69.525 68.868 0.051 0.000 0.936 6 T HN 0.516 nan 8.240 nan 0.000 0.503 7 H N 3.103 122.181 119.070 0.012 0.000 3.291 7 H HA 0.134 4.690 4.556 -0.000 0.000 0.256 7 H C 0.746 176.079 175.328 0.009 0.000 1.315 7 H CA -0.247 55.806 56.048 0.009 0.000 1.521 7 H CB 0.435 30.201 29.762 0.007 0.000 1.621 7 H HN 0.643 nan 8.280 nan 0.000 0.498 8 K N 2.962 123.252 120.400 -0.183 0.000 2.173 8 K HA -0.129 4.191 4.320 0.000 0.000 0.207 8 K C 2.203 178.752 176.600 -0.084 0.000 1.046 8 K CA 1.280 57.499 56.287 -0.112 0.000 0.929 8 K CB -0.480 31.951 32.500 -0.116 0.000 0.720 8 K HN 0.782 nan 8.250 nan 0.000 0.453 9 G N -0.199 108.466 108.800 -0.225 0.000 2.422 9 G HA2 -0.222 3.738 3.960 0.000 0.000 0.218 9 G HA3 -0.222 3.738 3.960 0.000 0.000 0.218 9 G C 1.581 176.607 174.900 0.209 0.000 1.146 9 G CA 1.028 46.143 45.100 0.025 0.000 0.769 9 G HN 0.405 nan 8.290 nan 0.000 0.547 10 A N 0.662 123.732 122.820 0.417 0.000 1.854 10 A HA 0.099 4.419 4.320 0.000 0.000 0.214 10 A C 2.188 179.839 177.584 0.111 0.000 1.192 10 A CA 1.957 54.115 52.037 0.203 0.000 0.611 10 A CB -0.466 18.624 19.000 0.149 0.000 0.832 10 A HN 0.347 nan 8.150 nan 0.000 0.442 11 K N 0.276 120.739 120.400 0.104 0.000 2.089 11 K HA -0.203 4.117 4.320 0.000 0.000 0.210 11 K C 1.529 178.156 176.600 0.045 0.000 1.048 11 K CA 1.897 58.220 56.287 0.060 0.000 0.926 11 K CB -0.203 32.325 32.500 0.047 0.000 0.714 11 K HN 0.415 nan 8.250 nan 0.000 0.448 12 K N 0.070 120.495 120.400 0.042 0.000 2.574 12 K HA -0.112 4.208 4.320 0.000 0.000 0.193 12 K C 1.298 177.917 176.600 0.032 0.000 1.035 12 K CA 0.956 57.261 56.287 0.029 0.000 0.982 12 K CB 0.065 32.576 32.500 0.019 0.000 0.795 12 K HN 0.369 nan 8.250 nan 0.000 0.491 13 R N -1.740 118.784 120.500 0.040 0.000 2.504 13 R HA 0.181 4.521 4.340 0.000 0.000 0.341 13 R C -0.398 175.923 176.300 0.034 0.000 0.905 13 R CA -0.256 55.865 56.100 0.035 0.000 1.133 13 R CB 0.573 30.895 30.300 0.037 0.000 1.704 13 R HN -0.055 nan 8.270 nan 0.000 0.503 14 V N 1.022 120.957 119.914 0.036 0.000 2.962 14 V HA 0.558 4.678 4.120 0.000 0.000 0.313 14 V C -1.574 174.538 176.094 0.030 0.000 1.099 14 V CA -0.845 61.474 62.300 0.032 0.000 0.971 14 V CB 2.577 34.416 31.823 0.026 0.000 1.028 14 V HN 0.253 nan 8.190 nan 0.000 0.430 15 K N 4.399 124.816 120.400 0.030 0.000 2.422 15 K HA 0.607 4.927 4.320 0.000 0.000 0.251 15 K C -1.483 175.129 176.600 0.020 0.000 0.933 15 K CA -0.719 55.584 56.287 0.027 0.000 0.798 15 K CB 2.087 34.605 32.500 0.031 0.000 1.238 15 K HN 0.728 nan 8.250 nan 0.000 0.428 16 I N 3.904 124.480 120.570 0.009 0.000 2.355 16 I HA 0.259 4.429 4.170 0.000 0.000 0.288 16 I C 0.370 176.482 176.117 -0.008 0.000 0.999 16 I CA -0.220 61.074 61.300 -0.010 0.000 1.163 16 I CB 1.427 39.410 38.000 -0.028 0.000 1.316 16 I HN 0.848 nan 8.210 nan 0.000 0.454 17 T N 3.804 118.352 114.554 -0.009 0.000 2.773 17 T HA 0.340 4.690 4.350 0.000 0.000 0.337 17 T C 1.262 175.952 174.700 -0.016 0.000 1.086 17 T CA 0.251 62.351 62.100 -0.000 0.000 0.998 17 T CB 0.715 69.594 68.868 0.018 0.000 1.281 17 T HN 0.697 nan 8.240 nan 0.000 0.525 18 A N 0.282 123.098 122.820 -0.006 0.000 1.855 18 A HA 0.110 4.430 4.320 0.000 0.000 0.213 18 A C 2.579 180.145 177.584 -0.029 0.000 1.195 18 A CA 1.342 53.372 52.037 -0.011 0.000 0.610 18 A CB -1.275 17.727 19.000 0.003 0.000 0.837 18 A HN 0.768 nan 8.150 nan 0.000 0.444 19 S N -1.004 114.677 115.700 -0.032 0.000 2.537 19 S HA 0.236 4.706 4.470 0.000 0.000 0.240 19 S C 1.299 175.850 174.600 -0.082 0.000 0.981 19 S CA 1.037 59.207 58.200 -0.051 0.000 0.948 19 S CB -0.361 62.806 63.200 -0.055 0.000 0.759 19 S HN 1.755 nan 8.310 nan 0.000 0.531 20 G N 1.429 110.177 108.800 -0.087 0.000 2.203 20 G HA2 -0.212 3.748 3.960 0.000 0.000 0.231 20 G HA3 -0.212 3.748 3.960 0.000 0.000 0.231 20 G C -0.294 174.524 174.900 -0.136 0.000 1.058 20 G CA -0.350 44.684 45.100 -0.108 0.000 0.781 20 G HN 0.449 nan 8.290 nan 0.000 0.496 21 K N -0.611 119.698 120.400 -0.151 0.000 2.118 21 K HA 0.670 4.990 4.320 0.000 0.000 0.254 21 K C -0.072 176.446 176.600 -0.137 0.000 0.961 21 K CA -0.916 55.231 56.287 -0.233 0.000 0.876 21 K CB 2.562 34.816 32.500 -0.410 0.000 1.077 21 K HN 0.013 nan 8.250 nan 0.000 0.440 22 V N 2.972 122.808 119.914 -0.131 0.000 2.328 22 V HA 0.175 4.295 4.120 0.000 0.000 0.278 22 V C -0.454 175.659 176.094 0.032 0.000 1.021 22 V CA -0.770 61.505 62.300 -0.041 0.000 0.838 22 V CB 1.276 33.075 31.823 -0.040 0.000 0.999 22 V HN 0.434 nan 8.190 nan 0.000 0.447 23 V N 4.536 124.491 119.914 0.068 0.000 2.427 23 V HA 0.916 5.036 4.120 0.000 0.000 0.286 23 V C 0.343 176.484 176.094 0.077 0.000 1.034 23 V CA -0.216 62.158 62.300 0.123 0.000 0.893 23 V CB 1.450 33.354 31.823 0.134 0.000 0.982 23 V HN 0.976 nan 8.190 nan 0.000 0.452 24 A N 5.207 128.073 122.820 0.077 0.000 2.587 24 A HA 0.842 5.162 4.320 0.000 0.000 0.293 24 A C -0.665 176.944 177.584 0.042 0.000 1.087 24 A CA -0.872 51.195 52.037 0.051 0.000 0.692 24 A CB 1.660 20.686 19.000 0.043 0.000 1.291 24 A HN 0.622 nan 8.150 nan 0.000 0.407 25 M N 1.976 121.595 119.600 0.031 0.000 2.239 25 M HA 0.149 4.629 4.480 0.000 0.000 0.348 25 M C 0.345 176.659 176.300 0.022 0.000 1.239 25 M CA 0.167 55.482 55.300 0.024 0.000 1.114 25 M CB -0.009 32.604 32.600 0.021 0.000 1.641 25 M HN 0.514 nan 8.290 nan 0.000 0.453 26 K N 2.349 122.759 120.400 0.016 0.000 2.436 26 K HA 0.082 4.402 4.320 0.000 0.000 0.275 26 K C 0.359 176.972 176.600 0.021 0.000 0.999 26 K CA 0.138 56.434 56.287 0.016 0.000 0.980 26 K CB 0.234 32.738 32.500 0.007 0.000 0.919 26 K HN 0.826 nan 8.250 nan 0.000 0.484 27 T N -1.883 112.685 114.554 0.023 0.000 2.907 27 T HA 0.584 4.934 4.350 0.000 0.000 0.284 27 T C 0.824 175.545 174.700 0.035 0.000 1.004 27 T CA 0.027 62.144 62.100 0.029 0.000 1.063 27 T CB 1.556 70.441 68.868 0.028 0.000 0.992 27 T HN 0.677 nan 8.240 nan 0.000 0.483 28 G N 1.614 110.442 108.800 0.047 0.000 2.155 28 G HA2 -0.076 3.884 3.960 0.000 0.000 0.130 28 G HA3 -0.076 3.884 3.960 0.000 0.000 0.130 28 G C -0.072 174.871 174.900 0.072 0.000 1.027 28 G CA -0.061 45.075 45.100 0.060 0.000 0.705 28 G HN 1.197 nan 8.290 nan 0.000 0.496 29 K N -0.780 119.664 120.400 0.074 0.000 3.439 29 K HA 0.537 4.857 4.320 0.000 0.000 0.170 29 K C 0.720 177.374 176.600 0.090 0.000 1.035 29 K CA -0.912 55.423 56.287 0.081 0.000 0.794 29 K CB 0.509 33.040 32.500 0.052 0.000 0.795 29 K HN -0.016 nan 8.250 nan 0.000 0.519 30 R N 0.868 121.443 120.500 0.125 0.000 2.335 30 R HA 0.073 4.413 4.340 0.000 0.000 0.210 30 R C 0.343 176.757 176.300 0.191 0.000 0.892 30 R CA 0.903 57.062 56.100 0.097 0.000 1.048 30 R CB 0.145 30.454 30.300 0.015 0.000 1.067 30 R HN 0.805 nan 8.270 nan 0.000 0.524 31 H N -2.775 116.320 119.070 0.040 0.000 3.566 31 H HA 0.061 4.617 4.556 -0.000 0.000 0.264 31 H C 0.705 176.073 175.328 0.067 0.000 1.090 31 H CA -0.399 55.677 56.048 0.047 0.000 1.158 31 H CB -0.489 29.291 29.762 0.029 0.000 2.135 31 H HN -0.140 nan 8.280 nan 0.000 0.859 32 L N 1.762 123.033 121.223 0.081 0.000 1.973 32 L HA -0.010 4.330 4.340 0.000 0.000 0.208 32 L C 0.694 177.622 176.870 0.096 0.000 1.073 32 L CA 1.356 56.198 54.840 0.003 0.000 0.746 32 L CB -1.353 40.757 42.059 0.085 0.000 0.891 32 L HN 0.303 nan 8.230 nan 0.000 0.433 33 N N -0.886 117.887 118.700 0.122 0.000 1.963 33 N HA -0.211 4.529 4.740 0.000 0.000 0.294 33 N C 0.441 176.110 175.510 0.264 0.000 1.202 33 N CA 1.234 54.366 53.050 0.136 0.000 0.830 33 N CB 0.037 38.581 38.487 0.095 0.000 1.044 33 N HN 0.641 nan 8.380 nan 0.000 0.483 34 W N 0.467 121.756 121.300 -0.020 0.000 1.678 34 W HA -0.061 4.599 4.660 0.000 0.000 0.140 34 W C -1.300 175.209 176.519 -0.016 0.000 0.624 34 W CA -0.108 57.225 57.345 -0.020 0.000 0.767 34 W CB -0.152 29.288 29.460 -0.033 0.000 0.540 34 W HN 0.530 nan 8.180 nan 0.000 0.584 35 Q N 2.574 121.835 119.800 -0.898 0.000 3.605 35 Q HA 0.377 4.717 4.340 0.000 0.000 0.222 35 Q C -1.411 174.218 176.000 -0.618 0.000 0.915 35 Q CA -0.317 54.808 55.803 -1.131 0.000 0.731 35 Q CB 0.512 28.032 28.738 -2.029 0.000 1.423 35 Q HN 0.163 nan 8.270 nan 0.000 0.446 36 K N 0.859 121.076 120.400 -0.304 0.000 2.378 36 K HA 0.389 4.709 4.320 0.000 0.000 0.252 36 K C -0.331 176.186 176.600 -0.138 0.000 0.931 36 K CA -0.798 55.391 56.287 -0.164 0.000 0.794 36 K CB 1.914 34.372 32.500 -0.069 0.000 1.181 36 K HN 0.508 nan 8.250 nan 0.000 0.425 37 S N 0.655 116.288 115.700 -0.111 0.000 2.573 37 S HA -0.049 4.421 4.470 0.000 0.000 0.297 37 S C 1.416 175.976 174.600 -0.066 0.000 1.280 37 S CA 0.006 58.153 58.200 -0.088 0.000 1.061 37 S CB 0.747 63.907 63.200 -0.066 0.000 0.812 37 S HN 0.854 nan 8.310 nan 0.000 0.500 38 G N 2.430 111.194 108.800 -0.061 0.000 2.532 38 G HA2 -0.302 3.658 3.960 0.000 0.000 0.222 38 G HA3 -0.302 3.658 3.960 0.000 0.000 0.222 38 G C 1.217 176.096 174.900 -0.034 0.000 1.102 38 G CA 1.083 46.156 45.100 -0.044 0.000 0.742 38 G HN 0.848 nan 8.290 nan 0.000 0.577 39 K N 0.389 120.768 120.400 -0.036 0.000 2.026 39 K HA -0.104 4.216 4.320 0.000 0.000 0.208 39 K C 2.288 178.873 176.600 -0.025 0.000 1.048 39 K CA 1.487 57.757 56.287 -0.029 0.000 0.929 39 K CB -0.175 32.307 32.500 -0.030 0.000 0.713 39 K HN 0.470 nan 8.250 nan 0.000 0.439 40 E N 1.018 121.202 120.200 -0.027 0.000 1.996 40 E HA -0.203 4.147 4.350 0.000 0.000 0.197 40 E C 2.054 178.646 176.600 -0.012 0.000 1.002 40 E CA 1.760 58.148 56.400 -0.019 0.000 0.840 40 E CB -0.444 29.243 29.700 -0.021 0.000 0.786 40 E HN 0.467 nan 8.360 nan 0.000 0.469 41 I N -0.084 120.478 120.570 -0.013 0.000 2.462 41 I HA -0.331 3.839 4.170 0.000 0.000 0.259 41 I C 2.542 178.657 176.117 -0.004 0.000 1.156 41 I CA 1.433 62.731 61.300 -0.003 0.000 1.417 41 I CB -0.527 37.470 38.000 -0.005 0.000 1.088 41 I HN 0.054 nan 8.210 nan 0.000 0.442 42 R N 1.622 122.115 120.500 -0.011 0.000 2.064 42 R HA -0.008 4.332 4.340 0.000 0.000 0.221 42 R C 1.591 177.885 176.300 -0.011 0.000 1.136 42 R CA 0.671 56.765 56.100 -0.011 0.000 0.980 42 R CB -0.116 30.174 30.300 -0.016 0.000 0.876 42 R HN 0.468 nan 8.270 nan 0.000 0.437 43 Q N 1.334 121.125 119.800 -0.014 0.000 2.185 43 Q HA -0.045 4.295 4.340 0.000 0.000 0.179 43 Q C -0.681 175.312 176.000 -0.012 0.000 0.810 43 Q CA 0.600 56.393 55.803 -0.016 0.000 1.021 43 Q CB 0.103 28.830 28.738 -0.018 0.000 1.244 43 Q HN -0.086 nan 8.270 nan 0.000 0.404 44 K N 0.547 120.942 120.400 -0.008 0.000 2.533 44 K HA 0.274 4.594 4.320 0.000 0.000 0.207 44 K C 0.078 176.676 176.600 -0.004 0.000 1.052 44 K CA -0.196 56.089 56.287 -0.002 0.000 1.030 44 K CB 0.993 33.497 32.500 0.006 0.000 1.522 44 K HN 0.279 nan 8.250 nan 0.000 0.543 45 G N 0.524 109.318 108.800 -0.011 0.000 3.227 45 G HA2 0.404 4.364 3.960 0.000 0.000 0.171 45 G HA3 0.404 4.364 3.960 0.000 0.000 0.171 45 G C -0.402 174.493 174.900 -0.009 0.000 1.463 45 G CA -0.394 44.699 45.100 -0.012 0.000 1.016 45 G HN 0.347 nan 8.290 nan 0.000 0.594 46 R N -0.879 119.612 120.500 -0.015 0.000 2.893 46 R HA 0.663 5.003 4.340 0.000 0.000 0.245 46 R C -0.446 175.839 176.300 -0.024 0.000 1.192 46 R CA -0.612 55.486 56.100 -0.002 0.000 1.077 46 R CB 1.775 32.084 30.300 0.016 0.000 1.253 46 R HN 0.698 nan 8.270 nan 0.000 0.505 47 K N -0.811 119.598 120.400 0.014 0.000 2.532 47 K HA 0.367 4.687 4.320 0.000 0.000 0.288 47 K C -1.258 175.464 176.600 0.204 0.000 1.045 47 K CA -0.841 55.445 56.287 -0.003 0.000 0.887 47 K CB 0.973 33.473 32.500 -0.001 0.000 1.550 47 K HN 0.274 nan 8.250 nan 0.000 0.411 48 F N 0.240 120.188 119.950 -0.003 0.000 2.410 48 F HA 0.702 5.229 4.527 -0.000 0.000 0.324 48 F C -0.231 175.566 175.800 -0.006 0.000 1.093 48 F CA -1.287 56.710 58.000 -0.005 0.000 1.028 48 F CB 2.141 41.137 39.000 -0.006 0.000 1.309 48 F HN 0.130 nan 8.300 nan 0.000 0.499 49 V N 2.062 122.081 119.914 0.174 0.000 2.891 49 V HA 0.392 4.512 4.120 0.000 0.000 0.304 49 V C -1.429 174.675 176.094 0.018 0.000 1.171 49 V CA -0.754 61.591 62.300 0.075 0.000 0.943 49 V CB 1.878 33.724 31.823 0.038 0.000 1.037 49 V HN 0.459 nan 8.190 nan 0.000 0.427 50 L N 3.547 124.778 121.223 0.013 0.000 2.370 50 L HA 0.984 5.324 4.340 0.000 0.000 0.266 50 L C 0.704 177.562 176.870 -0.020 0.000 1.002 50 L CA 0.810 55.638 54.840 -0.019 0.000 0.818 50 L CB 1.580 43.635 42.059 -0.007 0.000 1.325 50 L HN 1.594 nan 8.230 nan 0.000 0.418 51 A N 3.019 125.819 122.820 -0.034 0.000 3.275 51 A HA -0.329 3.991 4.320 0.000 0.000 0.241 51 A C 1.566 179.133 177.584 -0.028 0.000 0.607 51 A CA 1.794 53.814 52.037 -0.028 0.000 1.181 51 A CB -1.793 17.197 19.000 -0.017 0.000 1.304 51 A HN 0.699 nan 8.150 nan 0.000 0.682 52 K N -0.183 120.202 120.400 -0.024 0.000 2.400 52 K HA 0.148 4.468 4.320 0.000 0.000 0.194 52 K C -0.889 175.690 176.600 -0.034 0.000 1.033 52 K CA 0.782 57.054 56.287 -0.025 0.000 1.021 52 K CB -0.185 32.306 32.500 -0.015 0.000 0.808 52 K HN 0.707 nan 8.250 nan 0.000 0.505 53 P HA -0.015 nan 4.420 nan 0.000 0.220 53 P C 0.482 177.748 177.300 -0.058 0.000 1.154 53 P CA 0.906 63.975 63.100 -0.052 0.000 0.837 53 P CB 0.409 32.066 31.700 -0.071 0.000 0.815 54 E N 0.851 121.016 120.200 -0.058 0.000 2.097 54 E HA -0.178 4.172 4.350 0.000 0.000 0.196 54 E C 2.247 178.818 176.600 -0.049 0.000 1.000 54 E CA 1.603 57.969 56.400 -0.057 0.000 0.804 54 E CB -0.618 29.052 29.700 -0.049 0.000 0.740 54 E HN 0.211 nan 8.360 nan 0.000 0.454 55 A N 1.078 123.871 122.820 -0.045 0.000 1.898 55 A HA -0.222 4.098 4.320 0.000 0.000 0.216 55 A C 2.028 179.580 177.584 -0.053 0.000 1.181 55 A CA 1.499 53.509 52.037 -0.046 0.000 0.620 55 A CB -0.331 18.642 19.000 -0.045 0.000 0.819 55 A HN 0.073 nan 8.150 nan 0.000 0.442 56 E N -0.032 120.136 120.200 -0.054 0.000 2.012 56 E HA -0.148 4.202 4.350 0.000 0.000 0.197 56 E C 2.227 178.802 176.600 -0.042 0.000 1.007 56 E CA 1.367 57.736 56.400 -0.053 0.000 0.816 56 E CB -0.273 29.402 29.700 -0.041 0.000 0.762 56 E HN 0.514 nan 8.360 nan 0.000 0.451 57 R N 0.003 120.475 120.500 -0.047 0.000 2.119 57 R HA -0.180 4.160 4.340 0.000 0.000 0.246 57 R C 2.245 178.521 176.300 -0.040 0.000 1.146 57 R CA 1.423 57.492 56.100 -0.052 0.000 0.962 57 R CB -0.507 29.747 30.300 -0.077 0.000 0.863 57 R HN 0.265 nan 8.270 nan 0.000 0.442 58 I N 1.238 121.787 120.570 -0.036 0.000 2.335 58 I HA -0.269 3.901 4.170 0.000 0.000 0.251 58 I C 1.805 177.921 176.117 -0.002 0.000 1.129 58 I CA 1.585 62.872 61.300 -0.021 0.000 1.402 58 I CB -0.573 37.413 38.000 -0.023 0.000 1.069 58 I HN 0.213 nan 8.210 nan 0.000 0.424 59 K N 0.235 120.630 120.400 -0.008 0.000 2.418 59 K HA 0.091 4.411 4.320 0.000 0.000 0.195 59 K C 0.662 177.295 176.600 0.054 0.000 1.035 59 K CA 0.427 56.724 56.287 0.018 0.000 1.003 59 K CB 0.227 32.713 32.500 -0.023 0.000 0.793 59 K HN 0.266 nan 8.250 nan 0.000 0.494 60 L N 2.738 123.984 121.223 0.038 0.000 2.603 60 L HA 0.215 4.555 4.340 0.000 0.000 0.242 60 L C 0.978 177.887 176.870 0.065 0.000 1.169 60 L CA -0.363 54.509 54.840 0.055 0.000 1.029 60 L CB 0.310 42.393 42.059 0.039 0.000 1.361 60 L HN 0.062 nan 8.230 nan 0.000 0.439 61 L N -0.958 120.316 121.223 0.085 0.000 1.995 61 L HA 0.016 4.356 4.340 0.000 0.000 0.206 61 L C 1.996 179.006 176.870 0.233 0.000 1.098 61 L CA 0.728 55.647 54.840 0.132 0.000 0.762 61 L CB -0.618 41.500 42.059 0.098 0.000 0.900 61 L HN 0.239 nan 8.230 nan 0.000 0.441 62 L N 0.671 121.978 121.223 0.140 0.000 2.079 62 L HA -0.090 4.250 4.340 0.000 0.000 0.210 62 L C 0.079 177.014 176.870 0.108 0.000 1.081 62 L CA 0.988 55.882 54.840 0.090 0.000 0.752 62 L CB -2.167 39.913 42.059 0.036 0.000 0.896 62 L HN 0.402 nan 8.230 nan 0.000 0.433 63 P HA -0.182 nan 4.420 nan 0.000 0.226 63 P C 0.152 177.568 177.300 0.193 0.000 1.153 63 P CA 0.573 63.739 63.100 0.110 0.000 0.777 63 P CB 0.052 31.800 31.700 0.081 0.000 0.794 64 Y N 0.000 120.303 120.300 0.006 0.000 2.660 64 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 64 Y CA 0.000 58.101 58.100 0.002 0.000 1.940 64 Y CB 0.000 38.461 38.460 0.001 0.000 1.050 64 Y HN 0.000 nan 8.280 nan 0.000 0.758