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 2xg0_1_8 DATA FIRST_RESID 2 DATA SEQUENCE PKMKTHKGAK KRVKITASGK VVAMKTGKRH LNWQKSGKEI RQKGRKFVLA DATA SEQUENCE KPEAERIKLL LPYE 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 0.000 177.295 177.300 -0.009 0.000 1.155 2 P CA 0.000 63.096 63.100 -0.006 0.000 0.800 2 P CB 0.000 31.697 31.700 -0.005 0.000 0.726 3 K N 3.222 123.616 120.400 -0.011 0.000 6.074 3 K HA -0.088 4.232 4.320 -0.000 0.000 0.850 3 K C -0.530 176.061 176.600 -0.016 0.000 2.043 3 K CA 0.092 56.369 56.287 -0.017 0.000 1.609 3 K CB -0.291 32.198 32.500 -0.018 0.000 2.376 3 K HN 0.507 nan 8.250 nan 0.000 0.262 4 M N 3.729 123.318 119.600 -0.018 0.000 2.245 4 M HA 0.116 4.596 4.480 -0.000 0.000 0.330 4 M C 0.512 176.802 176.300 -0.016 0.000 1.098 4 M CA 0.602 55.894 55.300 -0.013 0.000 1.172 4 M CB 0.413 33.006 32.600 -0.013 0.000 1.467 4 M HN 0.324 nan 8.290 nan 0.000 0.454 5 K N 1.232 121.627 120.400 -0.007 0.000 2.159 5 K HA 0.330 4.650 4.320 -0.000 0.000 0.266 5 K C -0.092 176.510 176.600 0.003 0.000 0.975 5 K CA -0.566 55.715 56.287 -0.010 0.000 0.865 5 K CB 1.419 33.911 32.500 -0.013 0.000 1.087 5 K HN 0.718 nan 8.250 nan 0.000 0.446 6 T N -1.012 113.540 114.554 -0.004 0.000 2.918 6 T HA -0.003 4.347 4.350 -0.000 0.000 0.302 6 T C 0.239 174.966 174.700 0.045 0.000 1.045 6 T CA -0.493 61.618 62.100 0.020 0.000 1.114 6 T CB 0.634 69.504 68.868 0.003 0.000 0.965 6 T HN 0.479 nan 8.240 nan 0.000 0.540 7 H N 2.429 121.491 119.070 -0.013 0.000 2.969 7 H HA 0.213 4.769 4.556 -0.000 0.000 0.269 7 H C 0.595 175.920 175.328 -0.005 0.000 1.223 7 H CA -0.514 55.530 56.048 -0.008 0.000 1.400 7 H CB 0.841 30.600 29.762 -0.005 0.000 1.500 7 H HN 0.615 nan 8.280 nan 0.000 0.486 8 K N 3.046 123.364 120.400 -0.137 0.000 2.074 8 K HA -0.098 4.222 4.320 -0.000 0.000 0.209 8 K C 2.229 178.829 176.600 -0.001 0.000 1.048 8 K CA 1.242 57.489 56.287 -0.065 0.000 0.926 8 K CB -0.582 31.861 32.500 -0.095 0.000 0.713 8 K HN 0.801 nan 8.250 nan 0.000 0.444 9 G N 0.104 108.866 108.800 -0.062 0.000 2.469 9 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.220 9 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.220 9 G C 1.571 176.617 174.900 0.243 0.000 1.136 9 G CA 1.287 46.471 45.100 0.141 0.000 0.759 9 G HN 0.416 nan 8.290 nan 0.000 0.562 10 A N 0.302 123.349 122.820 0.378 0.000 1.878 10 A HA 0.191 4.511 4.320 -0.000 0.000 0.213 10 A C 2.176 179.817 177.584 0.096 0.000 1.192 10 A CA 1.775 53.904 52.037 0.152 0.000 0.619 10 A CB -0.364 18.677 19.000 0.069 0.000 0.837 10 A HN 0.328 nan 8.150 nan 0.000 0.446 11 K N 0.370 120.828 120.400 0.097 0.000 2.113 11 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 11 K C 1.437 178.065 176.600 0.046 0.000 1.047 11 K CA 1.709 58.029 56.287 0.056 0.000 0.928 11 K CB -0.169 32.357 32.500 0.042 0.000 0.716 11 K HN 0.401 nan 8.250 nan 0.000 0.446 12 K N 0.117 120.547 120.400 0.050 0.000 2.555 12 K HA -0.099 4.221 4.320 -0.000 0.000 0.193 12 K C 1.235 177.858 176.600 0.040 0.000 1.032 12 K CA 0.836 57.145 56.287 0.038 0.000 1.004 12 K CB 0.112 32.630 32.500 0.031 0.000 0.804 12 K HN 0.340 nan 8.250 nan 0.000 0.496 13 R N -1.815 118.712 120.500 0.045 0.000 2.504 13 R HA 0.208 4.548 4.340 -0.000 0.000 0.341 13 R C -0.245 176.078 176.300 0.038 0.000 0.905 13 R CA -0.281 55.843 56.100 0.040 0.000 1.133 13 R CB 0.591 30.917 30.300 0.043 0.000 1.704 13 R HN -0.072 nan 8.270 nan 0.000 0.503 14 V N 0.648 120.585 119.914 0.037 0.000 3.181 14 V HA 0.578 4.698 4.120 -0.000 0.000 0.308 14 V C -1.740 174.374 176.094 0.033 0.000 1.214 14 V CA -0.871 61.450 62.300 0.035 0.000 1.053 14 V CB 2.806 34.645 31.823 0.027 0.000 1.069 14 V HN 0.247 nan 8.190 nan 0.000 0.441 15 K N 2.313 122.733 120.400 0.033 0.000 2.523 15 K HA 0.613 4.933 4.320 -0.000 0.000 0.257 15 K C -1.514 175.099 176.600 0.021 0.000 0.932 15 K CA -0.701 55.604 56.287 0.030 0.000 0.812 15 K CB 1.880 34.401 32.500 0.035 0.000 1.326 15 K HN 0.636 nan 8.250 nan 0.000 0.433 16 I N 0.850 121.430 120.570 0.017 0.000 2.365 16 I HA 0.316 4.486 4.170 -0.000 0.000 0.291 16 I C 0.842 176.962 176.117 0.005 0.000 1.004 16 I CA -0.277 61.023 61.300 0.001 0.000 1.311 16 I CB 1.170 39.176 38.000 0.010 0.000 1.401 16 I HN 0.729 nan 8.210 nan 0.000 0.491 17 T N 2.839 117.385 114.554 -0.013 0.000 4.604 17 T HA 0.502 4.852 4.350 -0.000 0.000 0.390 17 T C 1.130 175.828 174.700 -0.003 0.000 1.141 17 T CA 0.331 62.432 62.100 0.002 0.000 0.919 17 T CB -0.237 68.631 68.868 -0.000 0.000 1.732 17 T HN 0.793 nan 8.240 nan 0.000 0.490 18 A N -0.238 122.580 122.820 -0.003 0.000 1.993 18 A HA 0.344 4.664 4.320 -0.000 0.000 0.207 18 A C 2.358 179.928 177.584 -0.024 0.000 1.224 18 A CA 0.571 52.602 52.037 -0.009 0.000 0.749 18 A CB -0.476 18.524 19.000 -0.000 0.000 0.884 18 A HN 0.658 nan 8.150 nan 0.000 0.467 19 S N -0.349 115.335 115.700 -0.027 0.000 2.607 19 S HA 0.338 4.808 4.470 -0.000 0.000 0.224 19 S C 1.136 175.699 174.600 -0.062 0.000 0.969 19 S CA 0.686 58.863 58.200 -0.039 0.000 0.927 19 S CB -0.162 63.018 63.200 -0.034 0.000 0.772 19 S HN 1.686 nan 8.310 nan 0.000 0.533 20 G N 2.125 110.886 108.800 -0.064 0.000 2.401 20 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.283 20 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.283 20 G C -0.504 174.320 174.900 -0.126 0.000 1.117 20 G CA -0.423 44.634 45.100 -0.072 0.000 1.051 20 G HN 0.430 nan 8.290 nan 0.000 0.510 21 K N -0.402 119.896 120.400 -0.170 0.000 2.259 21 K HA 0.643 4.963 4.320 -0.000 0.000 0.252 21 K C 0.051 176.507 176.600 -0.240 0.000 0.936 21 K CA -1.017 55.069 56.287 -0.336 0.000 0.810 21 K CB 2.878 35.026 32.500 -0.587 0.000 1.143 21 K HN 0.056 nan 8.250 nan 0.000 0.427 22 V N 3.200 122.969 119.914 -0.242 0.000 2.432 22 V HA 0.246 4.366 4.120 -0.000 0.000 0.275 22 V C -0.401 175.669 176.094 -0.040 0.000 1.043 22 V CA -0.613 61.626 62.300 -0.101 0.000 0.925 22 V CB 1.330 33.112 31.823 -0.069 0.000 0.985 22 V HN 0.448 nan 8.190 nan 0.000 0.466 23 V N 4.097 124.041 119.914 0.050 0.000 2.577 23 V HA 0.923 5.043 4.120 -0.000 0.000 0.303 23 V C 0.094 176.248 176.094 0.100 0.000 1.042 23 V CA -0.388 62.006 62.300 0.156 0.000 0.872 23 V CB 1.354 33.292 31.823 0.191 0.000 0.998 23 V HN 1.013 nan 8.190 nan 0.000 0.423 24 A N 5.005 127.886 122.820 0.100 0.000 2.530 24 A HA 0.962 5.282 4.320 -0.000 0.000 0.288 24 A C -0.412 177.205 177.584 0.055 0.000 1.172 24 A CA -0.898 51.177 52.037 0.064 0.000 0.733 24 A CB 1.643 20.673 19.000 0.051 0.000 1.320 24 A HN 0.617 nan 8.150 nan 0.000 0.419 25 M N 0.693 120.316 119.600 0.039 0.000 2.113 25 M HA 0.247 4.727 4.480 -0.000 0.000 0.288 25 M C 0.390 176.703 176.300 0.023 0.000 1.225 25 M CA 0.236 55.553 55.300 0.028 0.000 1.148 25 M CB -0.039 32.575 32.600 0.024 0.000 1.388 25 M HN 0.529 nan 8.290 nan 0.000 0.469 26 K N 1.383 121.791 120.400 0.013 0.000 2.143 26 K HA 0.288 4.608 4.320 -0.000 0.000 0.272 26 K C -0.337 176.267 176.600 0.006 0.000 1.001 26 K CA -0.097 56.195 56.287 0.007 0.000 0.915 26 K CB 0.922 33.420 32.500 -0.003 0.000 1.047 26 K HN 0.819 nan 8.250 nan 0.000 0.458 27 T N -1.710 112.847 114.554 0.005 0.000 2.909 27 T HA 0.605 4.955 4.350 -0.000 0.000 0.286 27 T C 0.826 175.520 174.700 -0.010 0.000 1.002 27 T CA 0.027 62.127 62.100 0.001 0.000 1.074 27 T CB 1.456 70.327 68.868 0.005 0.000 0.984 27 T HN 0.666 nan 8.240 nan 0.000 0.495 28 G N 1.611 110.397 108.800 -0.023 0.000 2.834 28 G HA2 0.059 4.019 3.960 -0.000 0.000 0.217 28 G HA3 0.059 4.019 3.960 -0.000 0.000 0.217 28 G C -0.347 174.524 174.900 -0.049 0.000 0.974 28 G CA -0.138 44.941 45.100 -0.036 0.000 0.826 28 G HN 1.079 nan 8.290 nan 0.000 0.584 29 K N -1.069 119.304 120.400 -0.046 0.000 2.542 29 K HA 0.873 5.193 4.320 -0.000 0.000 0.259 29 K C -0.060 176.533 176.600 -0.010 0.000 0.932 29 K CA -1.221 55.043 56.287 -0.038 0.000 0.820 29 K CB 1.991 34.483 32.500 -0.013 0.000 1.345 29 K HN -0.047 nan 8.250 nan 0.000 0.432 30 R N 1.645 122.154 120.500 0.014 0.000 2.394 30 R HA -0.063 4.277 4.340 -0.000 0.000 0.287 30 R C -0.405 176.097 176.300 0.338 0.000 0.512 30 R CA 0.958 57.142 56.100 0.140 0.000 0.991 30 R CB -2.071 28.328 30.300 0.166 0.000 1.426 30 R HN 1.184 nan 8.270 nan 0.000 0.544 31 H N -2.967 116.138 119.070 0.058 0.000 1.824 31 H HA -0.015 4.541 4.556 -0.000 0.000 0.117 31 H C 0.206 175.601 175.328 0.112 0.000 0.848 31 H CA -0.058 56.037 56.048 0.078 0.000 0.424 31 H CB -0.870 28.926 29.762 0.056 0.000 0.397 31 H HN -0.005 nan 8.280 nan 0.000 0.221 32 L N 1.737 122.900 121.223 -0.100 0.000 2.291 32 L HA 0.068 4.408 4.340 -0.000 0.000 0.214 32 L C 0.185 177.151 176.870 0.159 0.000 1.120 32 L CA 0.949 55.785 54.840 -0.008 0.000 0.799 32 L CB -1.075 40.953 42.059 -0.051 0.000 0.925 32 L HN 0.204 nan 8.230 nan 0.000 0.446 33 N N -0.563 118.208 118.700 0.119 0.000 2.482 33 N HA 0.164 4.904 4.740 -0.000 0.000 0.260 33 N C 0.460 176.133 175.510 0.273 0.000 1.236 33 N CA 0.057 53.175 53.050 0.113 0.000 0.938 33 N CB 0.398 38.919 38.487 0.056 0.000 1.128 33 N HN 0.349 nan 8.380 nan 0.000 0.448 34 W N -1.257 120.052 121.300 0.016 0.000 0.565 34 W HA 0.114 4.774 4.660 0.000 0.000 0.134 34 W C -1.720 174.806 176.519 0.011 0.000 0.589 34 W CA 0.013 57.369 57.345 0.018 0.000 0.229 34 W CB 0.052 29.525 29.460 0.022 0.000 0.614 34 W HN 0.369 nan 8.180 nan 0.000 0.323 35 Q N 2.012 121.298 119.800 -0.857 0.000 3.501 35 Q HA 0.132 4.472 4.340 -0.000 0.000 0.150 35 Q C -1.568 173.838 176.000 -0.990 0.000 0.925 35 Q CA 0.130 55.322 55.803 -1.018 0.000 1.357 35 Q CB 0.215 28.178 28.738 -1.291 0.000 1.346 35 Q HN 0.492 nan 8.270 nan 0.000 0.647 36 K N 0.699 120.816 120.400 -0.470 0.000 2.471 36 K HA 0.495 4.815 4.320 -0.000 0.000 0.252 36 K C 0.022 176.498 176.600 -0.206 0.000 0.938 36 K CA -0.775 55.338 56.287 -0.291 0.000 0.796 36 K CB 1.738 34.148 32.500 -0.151 0.000 1.161 36 K HN 0.555 nan 8.250 nan 0.000 0.425 37 S N 0.889 116.490 115.700 -0.164 0.000 2.931 37 S HA -0.092 4.378 4.470 -0.000 0.000 0.342 37 S C 1.429 175.973 174.600 -0.094 0.000 1.220 37 S CA 0.006 58.136 58.200 -0.116 0.000 1.045 37 S CB 0.375 63.526 63.200 -0.081 0.000 0.758 37 S HN 0.887 nan 8.310 nan 0.000 0.508 38 G N 3.026 111.774 108.800 -0.087 0.000 2.605 38 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.222 38 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.222 38 G C 1.194 176.063 174.900 -0.052 0.000 1.092 38 G CA 1.097 46.156 45.100 -0.067 0.000 0.730 38 G HN 0.833 nan 8.290 nan 0.000 0.588 39 K N 0.471 120.841 120.400 -0.051 0.000 2.009 39 K HA -0.138 4.182 4.320 -0.000 0.000 0.210 39 K C 2.248 178.825 176.600 -0.039 0.000 1.049 39 K CA 1.570 57.833 56.287 -0.040 0.000 0.929 39 K CB -0.253 32.225 32.500 -0.038 0.000 0.714 39 K HN 0.474 nan 8.250 nan 0.000 0.440 40 E N 0.822 120.996 120.200 -0.043 0.000 2.002 40 E HA -0.240 4.110 4.350 -0.000 0.000 0.205 40 E C 2.057 178.636 176.600 -0.036 0.000 1.020 40 E CA 2.032 58.409 56.400 -0.038 0.000 0.856 40 E CB -0.399 29.275 29.700 -0.043 0.000 0.788 40 E HN 0.352 nan 8.360 nan 0.000 0.477 41 I N 0.768 121.314 120.570 -0.041 0.000 2.358 41 I HA -0.363 3.807 4.170 -0.000 0.000 0.257 41 I C 2.695 178.795 176.117 -0.028 0.000 1.123 41 I CA 1.300 62.579 61.300 -0.034 0.000 1.393 41 I CB -0.559 37.417 38.000 -0.040 0.000 1.073 41 I HN 0.157 nan 8.210 nan 0.000 0.437 42 R N 1.311 121.793 120.500 -0.030 0.000 2.093 42 R HA -0.085 4.255 4.340 -0.000 0.000 0.224 42 R C 1.326 177.611 176.300 -0.024 0.000 1.101 42 R CA 0.793 56.877 56.100 -0.026 0.000 0.979 42 R CB 0.042 30.326 30.300 -0.027 0.000 0.877 42 R HN 0.440 nan 8.270 nan 0.000 0.441 43 Q N 1.114 120.899 119.800 -0.026 0.000 2.903 43 Q HA 0.017 4.357 4.340 -0.000 0.000 0.295 43 Q C -0.834 175.152 176.000 -0.024 0.000 1.157 43 Q CA 0.392 56.179 55.803 -0.027 0.000 0.930 43 Q CB 0.437 29.158 28.738 -0.028 0.000 1.571 43 Q HN -0.124 nan 8.270 nan 0.000 0.440 44 K N 0.532 120.920 120.400 -0.020 0.000 2.682 44 K HA 0.332 4.652 4.320 -0.000 0.000 0.189 44 K C -0.194 176.399 176.600 -0.012 0.000 1.062 44 K CA -0.205 56.073 56.287 -0.015 0.000 0.997 44 K CB 1.185 33.678 32.500 -0.011 0.000 1.405 44 K HN 0.326 nan 8.250 nan 0.000 0.588 45 G N 0.368 109.158 108.800 -0.016 0.000 3.212 45 G HA2 0.476 4.436 3.960 -0.000 0.000 0.188 45 G HA3 0.476 4.436 3.960 -0.000 0.000 0.188 45 G C -0.867 174.027 174.900 -0.010 0.000 1.254 45 G CA -0.635 44.456 45.100 -0.014 0.000 0.957 45 G HN 0.251 nan 8.290 nan 0.000 0.596 46 R N -0.127 120.366 120.500 -0.012 0.000 2.500 46 R HA 0.548 4.888 4.340 -0.000 0.000 0.275 46 R C 0.213 176.495 176.300 -0.030 0.000 1.051 46 R CA -0.296 55.807 56.100 0.004 0.000 1.088 46 R CB 1.296 31.616 30.300 0.034 0.000 1.063 46 R HN 0.656 nan 8.270 nan 0.000 0.511 47 K N -0.076 120.339 120.400 0.025 0.000 2.082 47 K HA 0.529 4.849 4.320 -0.000 0.000 0.242 47 K C -0.296 176.469 176.600 0.276 0.000 1.070 47 K CA -0.644 55.650 56.287 0.010 0.000 0.892 47 K CB 0.842 33.359 32.500 0.028 0.000 1.417 47 K HN 0.333 nan 8.250 nan 0.000 0.541 48 F N -0.815 119.135 119.950 0.000 0.000 1.996 48 F HA 0.351 4.878 4.527 -0.000 0.000 0.222 48 F C -0.166 175.634 175.800 -0.001 0.000 1.203 48 F CA 0.062 58.062 58.000 0.000 0.000 1.296 48 F CB 1.260 40.260 39.000 -0.000 0.000 1.782 48 F HN 0.391 nan 8.300 nan 0.000 0.334 49 V N 0.655 120.706 119.914 0.228 0.000 3.411 49 V HA -0.062 4.058 4.120 -0.000 0.000 0.490 49 V C -1.934 174.186 176.094 0.044 0.000 0.682 49 V CA -1.372 60.986 62.300 0.096 0.000 2.036 49 V CB -0.528 31.327 31.823 0.053 0.000 2.478 49 V HN 0.559 nan 8.190 nan 0.000 0.504 50 L N 3.986 125.224 121.223 0.024 0.000 2.617 50 L HA 0.977 5.317 4.340 -0.000 0.000 0.259 50 L C 0.271 177.138 176.870 -0.005 0.000 0.995 50 L CA 1.000 55.838 54.840 -0.004 0.000 0.899 50 L CB 0.931 42.995 42.059 0.008 0.000 1.181 50 L HN 2.981 nan 8.230 nan 0.000 0.437 51 A N 3.256 126.067 122.820 -0.015 0.000 3.421 51 A HA -0.093 4.227 4.320 -0.000 0.000 0.196 51 A C 1.247 178.821 177.584 -0.015 0.000 1.140 51 A CA 0.305 52.334 52.037 -0.013 0.000 1.631 51 A CB -0.921 18.076 19.000 -0.005 0.000 0.757 51 A HN 0.386 nan 8.150 nan 0.000 0.468 52 K N 0.501 120.894 120.400 -0.012 0.000 2.217 52 K HA 0.057 4.377 4.320 -0.000 0.000 0.202 52 K C -0.853 175.733 176.600 -0.024 0.000 1.051 52 K CA 1.528 57.806 56.287 -0.014 0.000 0.952 52 K CB -0.756 31.741 32.500 -0.005 0.000 0.736 52 K HN 0.663 nan 8.250 nan 0.000 0.453 53 P HA -0.028 nan 4.420 nan 0.000 0.217 53 P C 0.804 178.078 177.300 -0.043 0.000 1.153 53 P CA 1.010 64.084 63.100 -0.044 0.000 0.843 53 P CB 0.211 31.870 31.700 -0.070 0.000 0.794 54 E N 0.878 121.054 120.200 -0.039 0.000 2.097 54 E HA -0.167 4.183 4.350 -0.000 0.000 0.196 54 E C 2.295 178.879 176.600 -0.026 0.000 1.000 54 E CA 1.954 58.335 56.400 -0.031 0.000 0.804 54 E CB -1.019 28.666 29.700 -0.026 0.000 0.740 54 E HN 0.216 nan 8.360 nan 0.000 0.454 55 A N 1.002 123.805 122.820 -0.028 0.000 1.832 55 A HA -0.210 4.110 4.320 -0.000 0.000 0.214 55 A C 2.104 179.662 177.584 -0.043 0.000 1.200 55 A CA 1.591 53.609 52.037 -0.032 0.000 0.610 55 A CB -0.708 18.273 19.000 -0.032 0.000 0.842 55 A HN 0.216 nan 8.150 nan 0.000 0.444 56 E N -0.404 119.767 120.200 -0.048 0.000 2.492 56 E HA -0.183 4.167 4.350 -0.000 0.000 0.204 56 E C 1.680 178.253 176.600 -0.045 0.000 1.073 56 E CA 1.256 57.620 56.400 -0.059 0.000 0.887 56 E CB -0.214 29.459 29.700 -0.046 0.000 0.813 56 E HN 0.589 nan 8.360 nan 0.000 0.562 57 R N -0.849 119.631 120.500 -0.033 0.000 2.469 57 R HA 0.165 4.505 4.340 -0.000 0.000 0.250 57 R C 1.300 177.597 176.300 -0.005 0.000 0.909 57 R CA -0.025 56.065 56.100 -0.016 0.000 1.050 57 R CB 0.306 30.595 30.300 -0.017 0.000 1.256 57 R HN 0.171 nan 8.270 nan 0.000 0.550 58 I N 1.522 122.085 120.570 -0.012 0.000 2.614 58 I HA -0.167 4.003 4.170 -0.000 0.000 0.258 58 I C 1.271 177.386 176.117 -0.003 0.000 1.189 58 I CA 1.385 62.683 61.300 -0.004 0.000 1.462 58 I CB -0.296 37.699 38.000 -0.008 0.000 1.092 58 I HN 0.176 nan 8.210 nan 0.000 0.442 59 K N 0.477 120.870 120.400 -0.012 0.000 2.365 59 K HA 0.084 4.404 4.320 -0.000 0.000 0.197 59 K C 0.680 177.298 176.600 0.030 0.000 1.042 59 K CA 0.453 56.745 56.287 0.009 0.000 0.987 59 K CB 0.126 32.614 32.500 -0.020 0.000 0.779 59 K HN 0.231 nan 8.250 nan 0.000 0.484 60 L N 2.896 124.129 121.223 0.017 0.000 2.556 60 L HA 0.210 4.550 4.340 -0.000 0.000 0.245 60 L C 0.925 177.792 176.870 -0.005 0.000 1.174 60 L CA -0.446 54.404 54.840 0.017 0.000 1.117 60 L CB -0.031 42.042 42.059 0.024 0.000 1.409 60 L HN 0.107 nan 8.230 nan 0.000 0.411 61 L N -0.901 120.303 121.223 -0.032 0.000 2.046 61 L HA 0.053 4.393 4.340 -0.000 0.000 0.203 61 L C 1.931 178.671 176.870 -0.217 0.000 1.111 61 L CA 0.558 55.348 54.840 -0.082 0.000 0.769 61 L CB -0.612 41.406 42.059 -0.068 0.000 0.914 61 L HN 0.208 nan 8.230 nan 0.000 0.448 62 L N 0.900 122.000 121.223 -0.206 0.000 2.263 62 L HA -0.063 4.277 4.340 -0.000 0.000 0.216 62 L C -1.007 175.704 176.870 -0.265 0.000 1.111 62 L CA 0.585 55.259 54.840 -0.275 0.000 0.773 62 L CB -1.614 40.353 42.059 -0.153 0.000 0.906 62 L HN 0.444 nan 8.230 nan 0.000 0.439 63 P HA 0.106 nan 4.420 nan 0.000 0.208 63 P C -0.465 176.847 177.300 0.020 0.000 1.863 63 P CA -0.503 62.563 63.100 -0.057 0.000 1.037 63 P CB -0.001 31.688 31.700 -0.018 0.000 1.881 64 Y N 1.495 121.795 120.300 0.001 0.000 2.629 64 Y HA 0.235 4.785 4.550 -0.000 0.000 0.354 64 Y C 1.672 177.570 175.900 -0.004 0.000 1.268 64 Y CA 1.508 59.607 58.100 -0.003 0.000 1.475 64 Y CB -0.286 38.172 38.460 -0.003 0.000 1.346 64 Y HN 0.507 nan 8.280 nan 0.000 0.685 65 E N 0.000 120.311 120.200 0.185 0.000 2.725 65 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 65 E CA 0.000 nan 56.400 nan 0.000 0.976 65 E CB 0.000 nan 29.700 nan 0.000 0.812 65 E HN 0.000 nan 8.360 nan 0.000 0.440