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 3kiw_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 0.000 177.303 177.300 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 4.185 124.588 120.400 0.006 0.000 6.098 3 K HA -0.137 4.183 4.320 -0.000 0.000 0.538 3 K C 0.160 176.766 176.600 0.009 0.000 1.338 3 K CA 0.541 56.832 56.287 0.006 0.000 1.473 3 K CB -0.588 31.914 32.500 0.002 0.000 1.815 3 K HN 0.610 nan 8.250 nan 0.000 0.359 4 M N 2.878 122.487 119.600 0.015 0.000 2.245 4 M HA 0.162 4.642 4.480 -0.000 0.000 0.344 4 M C 0.097 176.409 176.300 0.020 0.000 1.170 4 M CA 0.291 55.602 55.300 0.019 0.000 1.135 4 M CB 0.311 32.926 32.600 0.026 0.000 1.574 4 M HN 0.208 nan 8.290 nan 0.000 0.452 5 K N 1.615 122.024 120.400 0.016 0.000 2.185 5 K HA 0.310 4.630 4.320 -0.000 0.000 0.271 5 K C 0.230 176.846 176.600 0.027 0.000 1.013 5 K CA -0.531 55.764 56.287 0.012 0.000 0.943 5 K CB 0.789 33.286 32.500 -0.005 0.000 0.998 5 K HN 0.790 nan 8.250 nan 0.000 0.468 6 T N -0.996 113.576 114.554 0.031 0.000 2.884 6 T HA -0.025 4.325 4.350 -0.000 0.000 0.298 6 T C 0.285 175.024 174.700 0.065 0.000 0.998 6 T CA -0.663 61.471 62.100 0.058 0.000 1.124 6 T CB 0.566 69.466 68.868 0.054 0.000 0.931 6 T HN 0.498 nan 8.240 nan 0.000 0.531 7 H N 3.053 122.130 119.070 0.013 0.000 3.291 7 H HA 0.153 4.709 4.556 -0.000 0.000 0.256 7 H C 0.893 176.226 175.328 0.010 0.000 1.315 7 H CA -0.158 55.895 56.048 0.010 0.000 1.521 7 H CB 0.442 30.209 29.762 0.008 0.000 1.621 7 H HN 0.672 nan 8.280 nan 0.000 0.498 8 K N 3.191 123.580 120.400 -0.017 0.000 2.034 8 K HA -0.127 4.193 4.320 -0.000 0.000 0.214 8 K C 2.252 178.923 176.600 0.119 0.000 1.051 8 K CA 1.572 57.877 56.287 0.031 0.000 0.931 8 K CB -0.676 31.804 32.500 -0.033 0.000 0.715 8 K HN 0.774 nan 8.250 nan 0.000 0.446 9 G N -0.582 108.308 108.800 0.150 0.000 2.479 9 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.220 9 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.220 9 G C 1.454 176.489 174.900 0.226 0.000 1.115 9 G CA 1.137 46.369 45.100 0.221 0.000 0.757 9 G HN 0.412 nan 8.290 nan 0.000 0.560 10 A N 0.398 123.399 122.820 0.301 0.000 1.911 10 A HA 0.236 4.556 4.320 -0.000 0.000 0.212 10 A C 2.124 179.745 177.584 0.060 0.000 1.189 10 A CA 1.638 53.707 52.037 0.053 0.000 0.639 10 A CB -0.270 18.668 19.000 -0.102 0.000 0.839 10 A HN 0.338 nan 8.150 nan 0.000 0.449 11 K N 0.613 121.069 120.400 0.092 0.000 2.063 11 K HA -0.167 4.153 4.320 -0.000 0.000 0.208 11 K C 1.438 178.067 176.600 0.048 0.000 1.048 11 K CA 1.764 58.088 56.287 0.061 0.000 0.928 11 K CB -0.202 32.336 32.500 0.063 0.000 0.713 11 K HN 0.375 nan 8.250 nan 0.000 0.442 12 K N 0.242 120.675 120.400 0.055 0.000 2.585 12 K HA -0.120 4.200 4.320 -0.000 0.000 0.194 12 K C 1.201 177.820 176.600 0.032 0.000 1.037 12 K CA 1.045 57.356 56.287 0.040 0.000 0.964 12 K CB 0.023 32.548 32.500 0.042 0.000 0.787 12 K HN 0.394 nan 8.250 nan 0.000 0.488 13 R N -1.508 119.010 120.500 0.030 0.000 2.504 13 R HA 0.212 4.552 4.340 -0.000 0.000 0.341 13 R C -0.415 175.894 176.300 0.015 0.000 0.905 13 R CA -0.300 55.812 56.100 0.019 0.000 1.133 13 R CB 0.667 30.976 30.300 0.016 0.000 1.704 13 R HN -0.050 nan 8.270 nan 0.000 0.503 14 V N 0.888 120.812 119.914 0.017 0.000 3.048 14 V HA 0.478 4.598 4.120 -0.000 0.000 0.303 14 V C -1.767 174.339 176.094 0.020 0.000 1.214 14 V CA -0.818 61.491 62.300 0.016 0.000 0.984 14 V CB 2.697 34.524 31.823 0.007 0.000 1.054 14 V HN 0.256 nan 8.190 nan 0.000 0.430 15 K N 4.806 125.220 120.400 0.024 0.000 2.316 15 K HA 0.617 4.937 4.320 -0.000 0.000 0.251 15 K C -1.376 175.238 176.600 0.023 0.000 0.934 15 K CA -0.708 55.593 56.287 0.024 0.000 0.802 15 K CB 2.054 34.570 32.500 0.027 0.000 1.171 15 K HN 0.743 nan 8.250 nan 0.000 0.426 16 I N 3.865 124.444 120.570 0.014 0.000 2.359 16 I HA 0.239 4.409 4.170 -0.000 0.000 0.294 16 I C 0.237 176.356 176.117 0.004 0.000 0.987 16 I CA -0.220 61.081 61.300 0.001 0.000 1.225 16 I CB 1.490 39.480 38.000 -0.017 0.000 1.366 16 I HN 0.832 nan 8.210 nan 0.000 0.466 17 T N 3.665 118.221 114.554 0.003 0.000 2.770 17 T HA 0.405 4.755 4.350 -0.000 0.000 0.281 17 T C 1.269 175.963 174.700 -0.010 0.000 0.981 17 T CA 0.008 62.114 62.100 0.010 0.000 0.955 17 T CB 1.342 70.229 68.868 0.031 0.000 1.060 17 T HN 0.699 nan 8.240 nan 0.000 0.531 18 A N 0.761 123.580 122.820 -0.001 0.000 1.877 18 A HA -0.028 4.292 4.320 -0.000 0.000 0.216 18 A C 2.526 180.094 177.584 -0.028 0.000 1.186 18 A CA 1.901 53.933 52.037 -0.009 0.000 0.620 18 A CB -1.508 17.494 19.000 0.003 0.000 0.822 18 A HN 0.819 nan 8.150 nan 0.000 0.443 19 S N -1.118 114.564 115.700 -0.030 0.000 2.547 19 S HA 0.285 4.755 4.470 -0.000 0.000 0.235 19 S C 1.196 175.749 174.600 -0.079 0.000 0.980 19 S CA 0.888 59.057 58.200 -0.051 0.000 0.941 19 S CB -0.448 62.718 63.200 -0.057 0.000 0.763 19 S HN 1.810 nan 8.310 nan 0.000 0.532 20 G N 1.839 110.593 108.800 -0.076 0.000 2.452 20 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.275 20 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.275 20 G C -0.523 174.309 174.900 -0.114 0.000 1.131 20 G CA -0.443 44.601 45.100 -0.094 0.000 1.031 20 G HN 0.439 nan 8.290 nan 0.000 0.511 21 K N -0.352 119.983 120.400 -0.108 0.000 2.324 21 K HA 0.605 4.925 4.320 -0.000 0.000 0.253 21 K C 0.059 176.617 176.600 -0.070 0.000 0.932 21 K CA -1.051 55.142 56.287 -0.156 0.000 0.799 21 K CB 2.905 35.231 32.500 -0.290 0.000 1.154 21 K HN 0.070 nan 8.250 nan 0.000 0.425 22 V N 3.323 123.201 119.914 -0.061 0.000 2.389 22 V HA 0.160 4.280 4.120 -0.000 0.000 0.264 22 V C -0.147 175.981 176.094 0.057 0.000 1.049 22 V CA -0.644 61.651 62.300 -0.007 0.000 0.932 22 V CB 0.800 32.611 31.823 -0.019 0.000 1.011 22 V HN 0.437 nan 8.190 nan 0.000 0.475 23 V N 4.363 124.326 119.914 0.082 0.000 2.555 23 V HA 0.961 5.082 4.120 -0.000 0.000 0.302 23 V C 0.224 176.360 176.094 0.070 0.000 1.038 23 V CA -0.131 62.246 62.300 0.127 0.000 0.887 23 V CB 1.652 33.566 31.823 0.153 0.000 0.991 23 V HN 1.066 nan 8.190 nan 0.000 0.434 24 A N 4.788 127.644 122.820 0.060 0.000 2.608 24 A HA 0.734 5.054 4.320 -0.000 0.000 0.292 24 A C -0.742 176.852 177.584 0.017 0.000 1.066 24 A CA -0.865 51.191 52.037 0.031 0.000 0.676 24 A CB 1.405 20.419 19.000 0.023 0.000 1.277 24 A HN 0.619 nan 8.150 nan 0.000 0.413 25 M N 2.330 121.935 119.600 0.008 0.000 2.394 25 M HA 0.003 4.483 4.480 -0.000 0.000 0.394 25 M C 0.469 176.767 176.300 -0.003 0.000 1.611 25 M CA 0.652 55.952 55.300 -0.000 0.000 0.941 25 M CB -0.875 31.725 32.600 -0.001 0.000 2.094 25 M HN 0.512 nan 8.290 nan 0.000 0.485 26 K N 2.815 123.210 120.400 -0.009 0.000 2.511 26 K HA 0.004 4.324 4.320 -0.000 0.000 0.280 26 K C 0.619 177.214 176.600 -0.007 0.000 1.008 26 K CA 0.244 56.525 56.287 -0.009 0.000 1.050 26 K CB 0.154 32.645 32.500 -0.015 0.000 0.889 26 K HN 0.833 nan 8.250 nan 0.000 0.484 27 T N -1.364 113.186 114.554 -0.005 0.000 2.899 27 T HA 0.523 4.873 4.350 -0.000 0.000 0.284 27 T C 0.698 175.395 174.700 -0.005 0.000 1.004 27 T CA 0.059 62.154 62.100 -0.009 0.000 1.043 27 T CB 1.412 70.275 68.868 -0.009 0.000 1.013 27 T HN 0.710 nan 8.240 nan 0.000 0.518 28 G N 1.479 110.273 108.800 -0.010 0.000 2.580 28 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.204 28 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.204 28 G C -0.122 174.788 174.900 0.016 0.000 1.107 28 G CA -0.015 45.087 45.100 0.004 0.000 0.881 28 G HN 1.371 nan 8.290 nan 0.000 0.497 29 K N -1.311 119.091 120.400 0.003 0.000 3.506 29 K HA 0.337 4.657 4.320 -0.000 0.000 0.154 29 K C 0.710 177.318 176.600 0.014 0.000 0.966 29 K CA -0.797 55.506 56.287 0.026 0.000 0.896 29 K CB 0.109 32.623 32.500 0.023 0.000 0.679 29 K HN 0.045 nan 8.250 nan 0.000 0.422 30 R N 0.922 121.404 120.500 -0.030 0.000 2.365 30 R HA 0.098 4.438 4.340 -0.000 0.000 0.223 30 R C 0.126 176.449 176.300 0.038 0.000 0.899 30 R CA 1.167 57.239 56.100 -0.047 0.000 1.059 30 R CB 0.059 30.280 30.300 -0.131 0.000 1.086 30 R HN 0.789 nan 8.270 nan 0.000 0.522 31 H N -3.575 115.517 119.070 0.037 0.000 3.568 31 H HA 0.086 4.642 4.556 -0.000 0.000 0.271 31 H C 0.656 176.020 175.328 0.060 0.000 1.078 31 H CA -0.472 55.601 56.048 0.042 0.000 1.128 31 H CB -0.666 29.111 29.762 0.024 0.000 2.646 31 H HN -0.151 nan 8.280 nan 0.000 0.840 32 L N 1.247 122.707 121.223 0.395 0.000 2.023 32 L HA 0.070 4.410 4.340 -0.000 0.000 0.205 32 L C 0.640 177.670 176.870 0.267 0.000 1.073 32 L CA 1.048 56.059 54.840 0.284 0.000 0.745 32 L CB -1.290 40.892 42.059 0.205 0.000 0.900 32 L HN 0.340 nan 8.230 nan 0.000 0.435 33 N N -0.706 118.126 118.700 0.220 0.000 2.058 33 N HA -0.171 4.569 4.740 -0.000 0.000 0.272 33 N C 0.557 176.263 175.510 0.325 0.000 1.224 33 N CA 1.238 54.407 53.050 0.199 0.000 0.826 33 N CB 0.134 38.699 38.487 0.130 0.000 1.062 33 N HN 0.582 nan 8.380 nan 0.000 0.472 34 W N 0.676 121.985 121.300 0.014 0.000 1.033 34 W HA -0.072 4.588 4.660 0.000 0.000 0.138 34 W C -1.339 175.182 176.519 0.004 0.000 0.591 34 W CA -0.138 57.210 57.345 0.005 0.000 0.476 34 W CB -0.126 29.332 29.460 -0.002 0.000 0.555 34 W HN 0.534 nan 8.180 nan 0.000 0.430 35 Q N 2.603 121.966 119.800 -0.730 0.000 3.891 35 Q HA 0.354 4.694 4.340 -0.000 0.000 0.190 35 Q C -1.509 174.178 176.000 -0.521 0.000 0.886 35 Q CA -0.330 54.828 55.803 -1.075 0.000 0.747 35 Q CB 0.498 27.937 28.738 -2.166 0.000 1.476 35 Q HN 0.173 nan 8.270 nan 0.000 0.452 36 K N 0.914 121.174 120.400 -0.234 0.000 2.378 36 K HA 0.400 4.720 4.320 -0.000 0.000 0.252 36 K C -0.386 176.153 176.600 -0.103 0.000 0.931 36 K CA -0.821 55.405 56.287 -0.102 0.000 0.794 36 K CB 1.975 34.470 32.500 -0.009 0.000 1.181 36 K HN 0.541 nan 8.250 nan 0.000 0.425 37 S N 0.592 116.244 115.700 -0.080 0.000 2.563 37 S HA -0.039 4.431 4.470 -0.000 0.000 0.294 37 S C 1.393 175.962 174.600 -0.052 0.000 1.279 37 S CA 0.035 58.194 58.200 -0.068 0.000 1.069 37 S CB 0.779 63.950 63.200 -0.048 0.000 0.828 37 S HN 0.843 nan 8.310 nan 0.000 0.497 38 G N 2.854 111.623 108.800 -0.052 0.000 2.507 38 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.221 38 G HA3 -0.327 3.633 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 1.117 46.194 45.100 -0.038 0.000 0.751 38 G HN 0.859 nan 8.290 nan 0.000 0.574 39 K N 0.368 120.750 120.400 -0.030 0.000 2.044 39 K HA -0.173 4.147 4.320 -0.000 0.000 0.210 39 K C 2.257 178.845 176.600 -0.020 0.000 1.049 39 K CA 1.722 57.995 56.287 -0.024 0.000 0.927 39 K CB -0.223 32.263 32.500 -0.024 0.000 0.713 39 K HN 0.475 nan 8.250 nan 0.000 0.443 40 E N 0.475 120.664 120.200 -0.019 0.000 1.996 40 E HA -0.171 4.179 4.350 -0.000 0.000 0.197 40 E C 2.105 178.700 176.600 -0.008 0.000 1.002 40 E CA 1.569 57.962 56.400 -0.011 0.000 0.840 40 E CB -0.212 29.484 29.700 -0.006 0.000 0.786 40 E HN 0.315 nan 8.360 nan 0.000 0.469 41 I N 1.023 121.590 120.570 -0.006 0.000 2.290 41 I HA -0.365 3.805 4.170 -0.000 0.000 0.253 41 I C 2.745 178.859 176.117 -0.006 0.000 1.112 41 I CA 1.200 62.499 61.300 -0.001 0.000 1.377 41 I CB -0.455 37.545 38.000 0.000 0.000 1.060 41 I HN 0.164 nan 8.210 nan 0.000 0.428 42 R N 1.456 121.949 120.500 -0.012 0.000 2.064 42 R HA -0.150 4.190 4.340 -0.000 0.000 0.228 42 R C 1.619 177.910 176.300 -0.015 0.000 1.144 42 R CA 1.256 57.348 56.100 -0.014 0.000 0.932 42 R CB -0.221 30.069 30.300 -0.017 0.000 0.833 42 R HN 0.375 nan 8.270 nan 0.000 0.429 43 Q N 0.934 120.724 119.800 -0.017 0.000 2.263 43 Q HA -0.073 4.267 4.340 -0.000 0.000 0.175 43 Q C -0.668 175.319 176.000 -0.021 0.000 0.826 43 Q CA 0.634 56.424 55.803 -0.021 0.000 1.045 43 Q CB 0.071 28.796 28.738 -0.021 0.000 1.140 43 Q HN -0.041 nan 8.270 nan 0.000 0.461 44 K N 0.497 120.886 120.400 -0.017 0.000 2.533 44 K HA 0.347 4.667 4.320 -0.000 0.000 0.207 44 K C -0.383 176.206 176.600 -0.018 0.000 1.052 44 K CA -0.160 56.117 56.287 -0.016 0.000 1.030 44 K CB 1.255 33.750 32.500 -0.008 0.000 1.522 44 K HN 0.216 nan 8.250 nan 0.000 0.543 45 G N 0.593 109.377 108.800 -0.027 0.000 2.630 45 G HA2 0.478 4.438 3.960 -0.000 0.000 0.296 45 G HA3 0.478 4.438 3.960 -0.000 0.000 0.296 45 G C -0.672 174.206 174.900 -0.036 0.000 1.285 45 G CA -0.964 44.119 45.100 -0.029 0.000 0.958 45 G HN 0.392 nan 8.290 nan 0.000 0.479 46 R N -0.401 120.080 120.500 -0.031 0.000 2.890 46 R HA 0.298 4.638 4.340 -0.000 0.000 0.271 46 R C 0.392 176.653 176.300 -0.064 0.000 0.983 46 R CA 0.846 56.929 56.100 -0.028 0.000 1.145 46 R CB 0.164 30.457 30.300 -0.011 0.000 1.050 46 R HN 0.737 nan 8.270 nan 0.000 0.465 47 K N -0.949 119.428 120.400 -0.038 0.000 2.373 47 K HA 0.337 4.657 4.320 -0.000 0.000 0.274 47 K C -0.649 176.012 176.600 0.102 0.000 1.024 47 K CA -0.826 55.411 56.287 -0.083 0.000 0.867 47 K CB 0.529 32.997 32.500 -0.053 0.000 1.524 47 K HN 0.273 nan 8.250 nan 0.000 0.406 48 F N 0.087 120.032 119.950 -0.010 0.000 2.506 48 F HA 0.450 4.977 4.527 -0.000 0.000 0.215 48 F C 0.257 176.049 175.800 -0.014 0.000 1.168 48 F CA 0.155 58.148 58.000 -0.012 0.000 0.942 48 F CB 0.862 39.856 39.000 -0.011 0.000 1.083 48 F HN 0.491 nan 8.300 nan 0.000 0.661 49 V N -0.078 119.974 119.914 0.230 0.000 3.167 49 V HA 0.039 4.159 4.120 -0.000 0.000 0.458 49 V C -2.036 174.067 176.094 0.015 0.000 0.682 49 V CA -1.578 60.774 62.300 0.086 0.000 1.996 49 V CB -1.044 30.810 31.823 0.051 0.000 2.467 49 V HN 0.529 nan 8.190 nan 0.000 0.494 50 L N 4.573 125.796 121.223 -0.001 0.000 2.350 50 L HA 1.115 5.455 4.340 -0.000 0.000 0.260 50 L C 1.072 177.927 176.870 -0.026 0.000 1.015 50 L CA 0.681 55.499 54.840 -0.036 0.000 0.821 50 L CB 1.650 43.683 42.059 -0.044 0.000 1.370 50 L HN 3.066 nan 8.230 nan 0.000 0.416 51 A N 1.939 124.738 122.820 -0.035 0.000 1.345 51 A HA -0.327 3.993 4.320 -0.000 0.000 0.221 51 A C 1.503 179.071 177.584 -0.026 0.000 0.422 51 A CA 1.589 53.610 52.037 -0.027 0.000 1.098 51 A CB -1.880 17.109 19.000 -0.018 0.000 1.468 51 A HN 0.706 nan 8.150 nan 0.000 0.722 52 K N 0.525 120.912 120.400 -0.021 0.000 2.504 52 K HA 0.114 4.434 4.320 -0.000 0.000 0.195 52 K C -1.008 175.575 176.600 -0.029 0.000 1.036 52 K CA 1.252 57.526 56.287 -0.022 0.000 0.984 52 K CB -0.260 32.232 32.500 -0.014 0.000 0.788 52 K HN 0.750 nan 8.250 nan 0.000 0.488 53 P HA 0.053 nan 4.420 nan 0.000 0.233 53 P C 0.429 177.700 177.300 -0.049 0.000 1.157 53 P CA 0.606 63.681 63.100 -0.042 0.000 0.876 53 P CB 0.534 32.204 31.700 -0.050 0.000 0.947 54 E N 0.794 120.964 120.200 -0.050 0.000 2.219 54 E HA -0.150 4.200 4.350 -0.000 0.000 0.198 54 E C 2.071 178.646 176.600 -0.041 0.000 0.998 54 E CA 1.353 57.723 56.400 -0.050 0.000 0.818 54 E CB -0.434 29.239 29.700 -0.045 0.000 0.741 54 E HN 0.238 nan 8.360 nan 0.000 0.477 55 A N 0.985 123.782 122.820 -0.038 0.000 1.929 55 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 55 A C 1.865 179.424 177.584 -0.042 0.000 1.176 55 A CA 1.121 53.136 52.037 -0.036 0.000 0.628 55 A CB -0.094 18.884 19.000 -0.035 0.000 0.816 55 A HN 0.026 nan 8.150 nan 0.000 0.444 56 E N 0.070 120.242 120.200 -0.048 0.000 2.008 56 E HA -0.067 4.283 4.350 -0.000 0.000 0.191 56 E C 2.049 178.629 176.600 -0.034 0.000 0.986 56 E CA 0.981 57.350 56.400 -0.052 0.000 0.807 56 E CB -0.372 29.298 29.700 -0.049 0.000 0.766 56 E HN 0.489 nan 8.360 nan 0.000 0.450 57 R N 0.268 120.745 120.500 -0.038 0.000 2.267 57 R HA -0.197 4.143 4.340 -0.000 0.000 0.259 57 R C 1.888 178.171 176.300 -0.028 0.000 1.192 57 R CA 1.052 57.127 56.100 -0.041 0.000 1.013 57 R CB -0.416 29.846 30.300 -0.063 0.000 0.877 57 R HN 0.221 nan 8.270 nan 0.000 0.474 58 I N 0.590 121.147 120.570 -0.021 0.000 2.500 58 I HA -0.167 4.003 4.170 -0.000 0.000 0.252 58 I C 1.441 177.566 176.117 0.014 0.000 1.142 58 I CA 1.415 62.711 61.300 -0.006 0.000 1.451 58 I CB -0.308 37.687 38.000 -0.009 0.000 1.093 58 I HN 0.151 nan 8.210 nan 0.000 0.430 59 K N 0.260 120.668 120.400 0.014 0.000 2.374 59 K HA 0.238 4.558 4.320 -0.000 0.000 0.196 59 K C 0.755 177.392 176.600 0.062 0.000 1.023 59 K CA 0.164 56.478 56.287 0.045 0.000 1.103 59 K CB 0.569 33.094 32.500 0.043 0.000 0.848 59 K HN 0.199 nan 8.250 nan 0.000 0.528 60 L N 2.404 123.652 121.223 0.042 0.000 3.100 60 L HA 0.152 4.492 4.340 -0.000 0.000 0.259 60 L C 0.589 177.497 176.870 0.063 0.000 1.316 60 L CA -0.368 54.503 54.840 0.052 0.000 0.992 60 L CB 0.018 42.098 42.059 0.034 0.000 1.390 60 L HN 0.043 nan 8.230 nan 0.000 0.550 61 L N -0.776 120.490 121.223 0.072 0.000 1.932 61 L HA -0.179 4.161 4.340 -0.000 0.000 0.217 61 L C 2.060 179.034 176.870 0.174 0.000 1.077 61 L CA 1.839 56.740 54.840 0.101 0.000 0.765 61 L CB -1.295 40.812 42.059 0.079 0.000 0.888 61 L HN 0.223 nan 8.230 nan 0.000 0.433 62 L N 0.335 121.630 121.223 0.119 0.000 2.201 62 L HA -0.042 4.298 4.340 -0.000 0.000 0.212 62 L C -0.275 176.660 176.870 0.109 0.000 1.105 62 L CA 0.549 55.446 54.840 0.095 0.000 0.775 62 L CB -1.902 40.182 42.059 0.041 0.000 0.913 62 L HN 0.398 nan 8.230 nan 0.000 0.440 63 P HA -0.111 nan 4.420 nan 0.000 0.249 63 P C 0.040 177.446 177.300 0.177 0.000 1.241 63 P CA -0.031 63.133 63.100 0.106 0.000 0.781 63 P CB -0.052 31.693 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