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 3kiy_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 0.004 0.000 1.155 2 P CA 0.000 63.102 63.100 0.004 0.000 0.800 2 P CB 0.000 31.701 31.700 0.002 0.000 0.726 3 K N 4.253 124.656 120.400 0.006 0.000 6.098 3 K HA -0.138 4.182 4.320 -0.000 0.000 0.538 3 K C 0.167 176.772 176.600 0.009 0.000 1.338 3 K CA 0.543 56.834 56.287 0.006 0.000 1.473 3 K CB -0.599 31.902 32.500 0.002 0.000 1.815 3 K HN 0.613 nan 8.250 nan 0.000 0.359 4 M N 2.820 122.429 119.600 0.015 0.000 2.245 4 M HA 0.155 4.635 4.480 -0.000 0.000 0.344 4 M C 0.087 176.398 176.300 0.019 0.000 1.170 4 M CA 0.313 55.624 55.300 0.018 0.000 1.135 4 M CB 0.281 32.896 32.600 0.026 0.000 1.574 4 M HN 0.209 nan 8.290 nan 0.000 0.452 5 K N 1.651 122.060 120.400 0.015 0.000 2.185 5 K HA 0.305 4.625 4.320 -0.000 0.000 0.271 5 K C 0.241 176.858 176.600 0.027 0.000 1.013 5 K CA -0.523 55.771 56.287 0.012 0.000 0.943 5 K CB 0.786 33.282 32.500 -0.006 0.000 0.998 5 K HN 0.793 nan 8.250 nan 0.000 0.468 6 T N -0.985 113.587 114.554 0.031 0.000 2.884 6 T HA -0.028 4.322 4.350 -0.000 0.000 0.298 6 T C 0.294 175.032 174.700 0.063 0.000 0.998 6 T CA -0.657 61.478 62.100 0.058 0.000 1.124 6 T CB 0.580 69.481 68.868 0.054 0.000 0.931 6 T HN 0.500 nan 8.240 nan 0.000 0.531 7 H N 2.993 122.070 119.070 0.012 0.000 3.291 7 H HA 0.160 4.716 4.556 -0.000 0.000 0.256 7 H C 0.880 176.214 175.328 0.009 0.000 1.315 7 H CA -0.173 55.881 56.048 0.010 0.000 1.521 7 H CB 0.457 30.224 29.762 0.008 0.000 1.621 7 H HN 0.671 nan 8.280 nan 0.000 0.498 8 K N 3.186 123.576 120.400 -0.017 0.000 2.034 8 K HA -0.122 4.198 4.320 -0.000 0.000 0.214 8 K C 2.255 178.931 176.600 0.126 0.000 1.051 8 K CA 1.546 57.854 56.287 0.035 0.000 0.931 8 K CB -0.672 31.811 32.500 -0.028 0.000 0.715 8 K HN 0.775 nan 8.250 nan 0.000 0.446 9 G N -0.516 108.380 108.800 0.161 0.000 2.479 9 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.220 9 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.220 9 G C 1.463 176.496 174.900 0.221 0.000 1.115 9 G CA 1.160 46.395 45.100 0.225 0.000 0.757 9 G HN 0.412 nan 8.290 nan 0.000 0.560 10 A N 0.431 123.425 122.820 0.290 0.000 1.911 10 A HA 0.227 4.547 4.320 -0.000 0.000 0.212 10 A C 2.130 179.748 177.584 0.058 0.000 1.189 10 A CA 1.664 53.729 52.037 0.046 0.000 0.639 10 A CB -0.294 18.641 19.000 -0.109 0.000 0.839 10 A HN 0.341 nan 8.150 nan 0.000 0.449 11 K N 0.606 121.061 120.400 0.091 0.000 2.044 11 K HA -0.179 4.141 4.320 -0.000 0.000 0.210 11 K C 1.431 178.060 176.600 0.047 0.000 1.049 11 K CA 1.821 58.144 56.287 0.060 0.000 0.927 11 K CB -0.211 32.327 32.500 0.063 0.000 0.713 11 K HN 0.379 nan 8.250 nan 0.000 0.443 12 K N 0.229 120.661 120.400 0.055 0.000 2.585 12 K HA -0.120 4.200 4.320 -0.000 0.000 0.194 12 K C 1.179 177.798 176.600 0.032 0.000 1.037 12 K CA 1.039 57.350 56.287 0.040 0.000 0.964 12 K CB 0.016 32.541 32.500 0.042 0.000 0.787 12 K HN 0.401 nan 8.250 nan 0.000 0.488 13 R N -1.577 118.941 120.500 0.029 0.000 2.504 13 R HA 0.208 4.548 4.340 -0.000 0.000 0.341 13 R C -0.410 175.899 176.300 0.014 0.000 0.905 13 R CA -0.298 55.813 56.100 0.019 0.000 1.133 13 R CB 0.645 30.954 30.300 0.015 0.000 1.704 13 R HN -0.047 nan 8.270 nan 0.000 0.503 14 V N 0.921 120.845 119.914 0.017 0.000 3.012 14 V HA 0.485 4.605 4.120 -0.000 0.000 0.307 14 V C -1.747 174.358 176.094 0.020 0.000 1.166 14 V CA -0.823 61.486 62.300 0.016 0.000 0.974 14 V CB 2.691 34.517 31.823 0.006 0.000 1.040 14 V HN 0.253 nan 8.190 nan 0.000 0.428 15 K N 4.837 125.251 120.400 0.024 0.000 2.316 15 K HA 0.611 4.931 4.320 -0.000 0.000 0.251 15 K C -1.359 175.254 176.600 0.023 0.000 0.934 15 K CA -0.703 55.599 56.287 0.024 0.000 0.802 15 K CB 2.039 34.555 32.500 0.027 0.000 1.171 15 K HN 0.744 nan 8.250 nan 0.000 0.426 16 I N 3.884 124.463 120.570 0.015 0.000 2.359 16 I HA 0.235 4.405 4.170 -0.000 0.000 0.294 16 I C 0.242 176.362 176.117 0.004 0.000 0.987 16 I CA -0.219 61.081 61.300 0.001 0.000 1.225 16 I CB 1.488 39.479 38.000 -0.016 0.000 1.366 16 I HN 0.831 nan 8.210 nan 0.000 0.466 17 T N 3.658 118.214 114.554 0.004 0.000 2.770 17 T HA 0.405 4.755 4.350 -0.000 0.000 0.281 17 T C 1.260 175.955 174.700 -0.010 0.000 0.981 17 T CA 0.003 62.110 62.100 0.010 0.000 0.955 17 T CB 1.374 70.261 68.868 0.031 0.000 1.060 17 T HN 0.700 nan 8.240 nan 0.000 0.531 18 A N 0.785 123.604 122.820 -0.001 0.000 1.883 18 A HA -0.028 4.292 4.320 -0.000 0.000 0.217 18 A C 2.527 180.094 177.584 -0.028 0.000 1.186 18 A CA 1.905 53.937 52.037 -0.009 0.000 0.624 18 A CB -1.504 17.498 19.000 0.003 0.000 0.822 18 A HN 0.822 nan 8.150 nan 0.000 0.444 19 S N -1.124 114.558 115.700 -0.030 0.000 2.547 19 S HA 0.286 4.756 4.470 -0.000 0.000 0.235 19 S C 1.195 175.748 174.600 -0.078 0.000 0.980 19 S CA 0.881 59.051 58.200 -0.051 0.000 0.941 19 S CB -0.447 62.720 63.200 -0.056 0.000 0.763 19 S HN 1.810 nan 8.310 nan 0.000 0.532 20 G N 1.867 110.621 108.800 -0.076 0.000 2.401 20 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.283 20 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.283 20 G C -0.533 174.299 174.900 -0.113 0.000 1.117 20 G CA -0.449 44.595 45.100 -0.094 0.000 1.051 20 G HN 0.436 nan 8.290 nan 0.000 0.510 21 K N -0.271 120.064 120.400 -0.107 0.000 2.324 21 K HA 0.592 4.912 4.320 -0.000 0.000 0.253 21 K C 0.079 176.637 176.600 -0.070 0.000 0.932 21 K CA -1.043 55.150 56.287 -0.156 0.000 0.799 21 K CB 2.898 35.227 32.500 -0.285 0.000 1.154 21 K HN 0.074 nan 8.250 nan 0.000 0.425 22 V N 3.405 123.281 119.914 -0.063 0.000 2.389 22 V HA 0.151 4.271 4.120 -0.000 0.000 0.264 22 V C -0.114 176.013 176.094 0.056 0.000 1.049 22 V CA -0.635 61.660 62.300 -0.008 0.000 0.932 22 V CB 0.793 32.605 31.823 -0.020 0.000 1.011 22 V HN 0.436 nan 8.190 nan 0.000 0.475 23 V N 4.427 124.390 119.914 0.082 0.000 2.513 23 V HA 0.956 5.076 4.120 -0.000 0.000 0.299 23 V C 0.237 176.373 176.094 0.071 0.000 1.035 23 V CA -0.119 62.257 62.300 0.128 0.000 0.889 23 V CB 1.606 33.520 31.823 0.152 0.000 0.988 23 V HN 1.069 nan 8.190 nan 0.000 0.440 24 A N 4.839 127.695 122.820 0.061 0.000 2.608 24 A HA 0.746 5.066 4.320 -0.000 0.000 0.292 24 A C -0.732 176.863 177.584 0.018 0.000 1.066 24 A CA -0.870 51.186 52.037 0.032 0.000 0.676 24 A CB 1.425 20.439 19.000 0.023 0.000 1.277 24 A HN 0.615 nan 8.150 nan 0.000 0.413 25 M N 2.324 121.929 119.600 0.008 0.000 2.409 25 M HA 0.010 4.490 4.480 -0.000 0.000 0.376 25 M C 0.449 176.747 176.300 -0.003 0.000 1.631 25 M CA 0.624 55.924 55.300 -0.000 0.000 0.987 25 M CB -0.894 31.705 32.600 -0.001 0.000 2.090 25 M HN 0.507 nan 8.290 nan 0.000 0.474 26 K N 2.790 123.185 120.400 -0.008 0.000 2.511 26 K HA -0.004 4.316 4.320 -0.000 0.000 0.280 26 K C 0.631 177.227 176.600 -0.007 0.000 1.008 26 K CA 0.264 56.546 56.287 -0.009 0.000 1.050 26 K CB 0.135 32.626 32.500 -0.015 0.000 0.889 26 K HN 0.832 nan 8.250 nan 0.000 0.484 27 T N -1.398 113.153 114.554 -0.005 0.000 2.899 27 T HA 0.528 4.878 4.350 -0.000 0.000 0.284 27 T C 0.693 175.390 174.700 -0.004 0.000 1.004 27 T CA 0.051 62.147 62.100 -0.008 0.000 1.043 27 T CB 1.441 70.305 68.868 -0.008 0.000 1.013 27 T HN 0.712 nan 8.240 nan 0.000 0.518 28 G N 1.459 110.254 108.800 -0.010 0.000 2.526 28 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.225 28 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.225 28 G C -0.121 174.790 174.900 0.018 0.000 1.120 28 G CA -0.005 45.098 45.100 0.005 0.000 0.904 28 G HN 1.373 nan 8.290 nan 0.000 0.498 29 K N -1.322 119.081 120.400 0.005 0.000 3.506 29 K HA 0.339 4.659 4.320 -0.000 0.000 0.154 29 K C 0.715 177.324 176.600 0.016 0.000 0.966 29 K CA -0.799 55.505 56.287 0.028 0.000 0.896 29 K CB 0.115 32.629 32.500 0.023 0.000 0.679 29 K HN 0.046 nan 8.250 nan 0.000 0.422 30 R N 0.912 121.397 120.500 -0.026 0.000 2.335 30 R HA 0.097 4.437 4.340 -0.000 0.000 0.210 30 R C 0.143 176.466 176.300 0.039 0.000 0.892 30 R CA 1.174 57.247 56.100 -0.044 0.000 1.048 30 R CB 0.066 30.288 30.300 -0.130 0.000 1.067 30 R HN 0.787 nan 8.270 nan 0.000 0.524 31 H N -3.502 115.590 119.070 0.037 0.000 3.621 31 H HA 0.087 4.643 4.556 -0.000 0.000 0.274 31 H C 0.645 176.009 175.328 0.060 0.000 1.094 31 H CA -0.469 55.604 56.048 0.042 0.000 1.148 31 H CB -0.659 29.118 29.762 0.025 0.000 2.548 31 H HN -0.150 nan 8.280 nan 0.000 0.855 32 L N 1.227 122.687 121.223 0.394 0.000 2.023 32 L HA 0.074 4.414 4.340 -0.000 0.000 0.205 32 L C 0.640 177.669 176.870 0.265 0.000 1.073 32 L CA 1.020 56.028 54.840 0.281 0.000 0.745 32 L CB -1.289 40.893 42.059 0.204 0.000 0.900 32 L HN 0.334 nan 8.230 nan 0.000 0.435 33 N N -0.674 118.158 118.700 0.219 0.000 2.058 33 N HA -0.170 4.570 4.740 -0.000 0.000 0.272 33 N C 0.558 176.261 175.510 0.322 0.000 1.224 33 N CA 1.237 54.406 53.050 0.197 0.000 0.826 33 N CB 0.141 38.705 38.487 0.129 0.000 1.062 33 N HN 0.582 nan 8.380 nan 0.000 0.472 34 W N 0.750 122.058 121.300 0.014 0.000 1.033 34 W HA -0.071 4.589 4.660 0.000 0.000 0.138 34 W C -1.342 175.179 176.519 0.003 0.000 0.591 34 W CA -0.140 57.208 57.345 0.005 0.000 0.476 34 W CB -0.122 29.336 29.460 -0.003 0.000 0.555 34 W HN 0.533 nan 8.180 nan 0.000 0.430 35 Q N 2.604 121.966 119.800 -0.729 0.000 3.891 35 Q HA 0.355 4.695 4.340 -0.000 0.000 0.190 35 Q C -1.519 174.169 176.000 -0.520 0.000 0.886 35 Q CA -0.331 54.831 55.803 -1.068 0.000 0.747 35 Q CB 0.498 27.945 28.738 -2.152 0.000 1.476 35 Q HN 0.175 nan 8.270 nan 0.000 0.452 36 K N 0.928 121.188 120.400 -0.233 0.000 2.378 36 K HA 0.400 4.720 4.320 -0.000 0.000 0.252 36 K C -0.379 176.160 176.600 -0.102 0.000 0.931 36 K CA -0.820 55.406 56.287 -0.102 0.000 0.794 36 K CB 1.973 34.468 32.500 -0.009 0.000 1.181 36 K HN 0.542 nan 8.250 nan 0.000 0.425 37 S N 0.602 116.254 115.700 -0.080 0.000 2.573 37 S HA -0.045 4.425 4.470 -0.000 0.000 0.297 37 S C 1.392 175.960 174.600 -0.052 0.000 1.280 37 S CA 0.054 58.213 58.200 -0.068 0.000 1.061 37 S CB 0.765 63.936 63.200 -0.048 0.000 0.812 37 S HN 0.844 nan 8.310 nan 0.000 0.500 38 G N 2.801 111.569 108.800 -0.052 0.000 2.507 38 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.221 38 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.221 38 G C 1.222 176.105 174.900 -0.029 0.000 1.119 38 G CA 1.101 46.178 45.100 -0.038 0.000 0.751 38 G HN 0.860 nan 8.290 nan 0.000 0.574 39 K N 0.369 120.751 120.400 -0.030 0.000 2.044 39 K HA -0.175 4.145 4.320 -0.000 0.000 0.210 39 K C 2.256 178.844 176.600 -0.020 0.000 1.049 39 K CA 1.728 58.001 56.287 -0.024 0.000 0.927 39 K CB -0.224 32.261 32.500 -0.024 0.000 0.713 39 K HN 0.474 nan 8.250 nan 0.000 0.443 40 E N 0.471 120.660 120.200 -0.019 0.000 1.996 40 E HA -0.173 4.177 4.350 -0.000 0.000 0.197 40 E C 2.106 178.701 176.600 -0.008 0.000 1.002 40 E CA 1.575 57.969 56.400 -0.011 0.000 0.840 40 E CB -0.214 29.482 29.700 -0.006 0.000 0.786 40 E HN 0.315 nan 8.360 nan 0.000 0.469 41 I N 1.013 121.580 120.570 -0.006 0.000 2.290 41 I HA -0.370 3.800 4.170 -0.000 0.000 0.253 41 I C 2.748 178.862 176.117 -0.006 0.000 1.112 41 I CA 1.224 62.524 61.300 -0.001 0.000 1.377 41 I CB -0.469 37.531 38.000 -0.000 0.000 1.060 41 I HN 0.167 nan 8.210 nan 0.000 0.428 42 R N 1.461 121.954 120.500 -0.012 0.000 2.064 42 R HA -0.153 4.187 4.340 -0.000 0.000 0.228 42 R C 1.630 177.921 176.300 -0.015 0.000 1.144 42 R CA 1.278 57.370 56.100 -0.014 0.000 0.932 42 R CB -0.223 30.067 30.300 -0.017 0.000 0.833 42 R HN 0.377 nan 8.270 nan 0.000 0.429 43 Q N 0.915 120.705 119.800 -0.017 0.000 2.263 43 Q HA -0.070 4.270 4.340 -0.000 0.000 0.175 43 Q C -0.663 175.324 176.000 -0.021 0.000 0.826 43 Q CA 0.623 56.413 55.803 -0.021 0.000 1.045 43 Q CB 0.081 28.806 28.738 -0.021 0.000 1.140 43 Q HN -0.040 nan 8.270 nan 0.000 0.461 44 K N 0.509 120.899 120.400 -0.017 0.000 2.533 44 K HA 0.344 4.664 4.320 -0.000 0.000 0.207 44 K C -0.380 176.209 176.600 -0.018 0.000 1.052 44 K CA -0.161 56.117 56.287 -0.016 0.000 1.030 44 K CB 1.236 33.731 32.500 -0.008 0.000 1.522 44 K HN 0.215 nan 8.250 nan 0.000 0.543 45 G N 0.563 109.347 108.800 -0.027 0.000 2.630 45 G HA2 0.474 4.434 3.960 -0.000 0.000 0.296 45 G HA3 0.474 4.434 3.960 -0.000 0.000 0.296 45 G C -0.682 174.197 174.900 -0.036 0.000 1.285 45 G CA -0.968 44.114 45.100 -0.029 0.000 0.958 45 G HN 0.390 nan 8.290 nan 0.000 0.479 46 R N -0.389 120.092 120.500 -0.031 0.000 2.829 46 R HA 0.292 4.632 4.340 -0.000 0.000 0.267 46 R C 0.379 176.641 176.300 -0.063 0.000 0.985 46 R CA 0.856 56.940 56.100 -0.028 0.000 1.128 46 R CB 0.162 30.455 30.300 -0.011 0.000 1.010 46 R HN 0.737 nan 8.270 nan 0.000 0.449 47 K N -0.877 119.502 120.400 -0.036 0.000 2.373 47 K HA 0.337 4.657 4.320 -0.000 0.000 0.274 47 K C -0.644 176.021 176.600 0.109 0.000 1.024 47 K CA -0.832 55.408 56.287 -0.079 0.000 0.867 47 K CB 0.536 33.006 32.500 -0.050 0.000 1.524 47 K HN 0.270 nan 8.250 nan 0.000 0.406 48 F N 0.102 120.046 119.950 -0.010 0.000 2.491 48 F HA 0.446 4.973 4.527 -0.000 0.000 0.223 48 F C 0.281 176.073 175.800 -0.014 0.000 1.222 48 F CA 0.166 58.159 58.000 -0.012 0.000 0.954 48 F CB 0.833 39.827 39.000 -0.011 0.000 1.085 48 F HN 0.492 nan 8.300 nan 0.000 0.641 49 V N -0.125 119.925 119.914 0.227 0.000 3.167 49 V HA 0.043 4.163 4.120 -0.000 0.000 0.458 49 V C -2.039 174.062 176.094 0.012 0.000 0.682 49 V CA -1.587 60.764 62.300 0.085 0.000 1.996 49 V CB -1.013 30.840 31.823 0.050 0.000 2.467 49 V HN 0.533 nan 8.190 nan 0.000 0.494 50 L N 4.523 125.744 121.223 -0.003 0.000 2.350 50 L HA 1.115 5.455 4.340 -0.000 0.000 0.260 50 L C 1.074 177.928 176.870 -0.026 0.000 1.015 50 L CA 0.674 55.492 54.840 -0.037 0.000 0.821 50 L CB 1.649 43.680 42.059 -0.046 0.000 1.370 50 L HN 3.068 nan 8.230 nan 0.000 0.416 51 A N 1.901 124.700 122.820 -0.035 0.000 1.345 51 A HA -0.327 3.993 4.320 -0.000 0.000 0.221 51 A C 1.490 179.058 177.584 -0.026 0.000 0.422 51 A CA 1.605 53.626 52.037 -0.027 0.000 1.098 51 A CB -1.881 17.108 19.000 -0.018 0.000 1.468 51 A HN 0.706 nan 8.150 nan 0.000 0.722 52 K N 0.507 120.895 120.400 -0.021 0.000 2.555 52 K HA 0.122 4.442 4.320 -0.000 0.000 0.193 52 K C -1.041 175.542 176.600 -0.029 0.000 1.032 52 K CA 1.183 57.457 56.287 -0.022 0.000 1.004 52 K CB -0.229 32.262 32.500 -0.014 0.000 0.804 52 K HN 0.750 nan 8.250 nan 0.000 0.496 53 P HA 0.056 nan 4.420 nan 0.000 0.225 53 P C 0.436 177.707 177.300 -0.049 0.000 1.142 53 P CA 0.583 63.658 63.100 -0.042 0.000 0.894 53 P CB 0.528 32.197 31.700 -0.051 0.000 0.895 54 E N 0.813 120.983 120.200 -0.050 0.000 2.219 54 E HA -0.161 4.189 4.350 -0.000 0.000 0.198 54 E C 2.049 178.624 176.600 -0.041 0.000 0.998 54 E CA 1.401 57.771 56.400 -0.050 0.000 0.818 54 E CB -0.445 29.228 29.700 -0.045 0.000 0.741 54 E HN 0.243 nan 8.360 nan 0.000 0.477 55 A N 0.902 123.700 122.820 -0.038 0.000 1.970 55 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 55 A C 1.850 179.409 177.584 -0.041 0.000 1.170 55 A CA 1.056 53.072 52.037 -0.035 0.000 0.645 55 A CB -0.060 18.920 19.000 -0.035 0.000 0.816 55 A HN 0.022 nan 8.150 nan 0.000 0.447 56 E N 0.099 120.270 120.200 -0.047 0.000 2.008 56 E HA -0.054 4.296 4.350 -0.000 0.000 0.191 56 E C 2.040 178.620 176.600 -0.033 0.000 0.986 56 E CA 0.934 57.303 56.400 -0.051 0.000 0.807 56 E CB -0.368 29.302 29.700 -0.049 0.000 0.766 56 E HN 0.487 nan 8.360 nan 0.000 0.450 57 R N 0.289 120.767 120.500 -0.038 0.000 2.267 57 R HA -0.193 4.147 4.340 -0.000 0.000 0.259 57 R C 1.863 178.146 176.300 -0.028 0.000 1.192 57 R CA 1.025 57.100 56.100 -0.040 0.000 1.013 57 R CB -0.402 29.860 30.300 -0.062 0.000 0.877 57 R HN 0.220 nan 8.270 nan 0.000 0.474 58 I N 0.569 121.127 120.570 -0.021 0.000 2.500 58 I HA -0.162 4.008 4.170 -0.000 0.000 0.252 58 I C 1.418 177.544 176.117 0.015 0.000 1.142 58 I CA 1.397 62.694 61.300 -0.005 0.000 1.451 58 I CB -0.296 37.699 38.000 -0.008 0.000 1.093 58 I HN 0.145 nan 8.210 nan 0.000 0.430 59 K N 0.286 120.695 120.400 0.015 0.000 2.374 59 K HA 0.244 4.564 4.320 -0.000 0.000 0.196 59 K C 0.728 177.365 176.600 0.062 0.000 1.023 59 K CA 0.159 56.473 56.287 0.046 0.000 1.103 59 K CB 0.583 33.110 32.500 0.046 0.000 0.848 59 K HN 0.198 nan 8.250 nan 0.000 0.528 60 L N 2.358 123.607 121.223 0.042 0.000 3.100 60 L HA 0.154 4.494 4.340 -0.000 0.000 0.259 60 L C 0.576 177.484 176.870 0.064 0.000 1.316 60 L CA -0.358 54.514 54.840 0.053 0.000 0.992 60 L CB 0.048 42.128 42.059 0.034 0.000 1.390 60 L HN 0.042 nan 8.230 nan 0.000 0.550 61 L N -0.767 120.499 121.223 0.073 0.000 1.943 61 L HA -0.177 4.163 4.340 -0.000 0.000 0.215 61 L C 2.055 179.030 176.870 0.175 0.000 1.074 61 L CA 1.848 56.749 54.840 0.102 0.000 0.759 61 L CB -1.285 40.822 42.059 0.080 0.000 0.888 61 L HN 0.229 nan 8.230 nan 0.000 0.433 62 L N 0.311 121.606 121.223 0.119 0.000 2.201 62 L HA -0.033 4.307 4.340 -0.000 0.000 0.212 62 L C -0.295 176.638 176.870 0.106 0.000 1.105 62 L CA 0.500 55.396 54.840 0.094 0.000 0.775 62 L CB -1.861 40.222 42.059 0.040 0.000 0.913 62 L HN 0.393 nan 8.230 nan 0.000 0.440 63 P HA -0.104 nan 4.420 nan 0.000 0.249 63 P C 0.030 177.436 177.300 0.177 0.000 1.241 63 P CA -0.057 63.107 63.100 0.105 0.000 0.781 63 P CB -0.051 31.694 31.700 0.075 0.000 1.088 64 Y N 0.000 120.304 120.300 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 58.102 58.100 0.003 0.000 1.940 64 Y CB 0.000 38.461 38.460 0.002 0.000 1.050 64 Y HN 0.000 nan 8.280 nan 0.000 0.758