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 3f1h_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 0.007 0.000 1.155 2 P CA 0.000 63.103 63.100 0.005 0.000 0.800 2 P CB 0.000 31.702 31.700 0.004 0.000 0.726 3 K N 2.739 123.144 120.400 0.009 0.000 6.074 3 K HA -0.078 4.242 4.320 -0.000 0.000 0.850 3 K C -0.505 176.104 176.600 0.014 0.000 2.043 3 K CA 0.173 56.467 56.287 0.011 0.000 1.609 3 K CB -0.457 32.048 32.500 0.010 0.000 2.376 3 K HN 0.533 nan 8.250 nan 0.000 0.262 4 M N 4.133 123.744 119.600 0.019 0.000 2.243 4 M HA 0.143 4.622 4.480 -0.000 0.000 0.341 4 M C 0.419 176.736 176.300 0.027 0.000 1.130 4 M CA 0.436 55.749 55.300 0.023 0.000 1.162 4 M CB 0.596 33.212 32.600 0.028 0.000 1.497 4 M HN 0.286 nan 8.290 nan 0.000 0.456 5 K N 1.910 122.324 120.400 0.024 0.000 2.211 5 K HA 0.267 4.587 4.320 -0.000 0.000 0.275 5 K C -0.131 176.489 176.600 0.034 0.000 1.024 5 K CA -0.478 55.821 56.287 0.021 0.000 0.887 5 K CB 0.996 33.495 32.500 -0.002 0.000 1.084 5 K HN 0.701 nan 8.250 nan 0.000 0.463 6 T N -0.020 114.562 114.554 0.047 0.000 2.867 6 T HA -0.082 4.268 4.350 -0.000 0.000 0.297 6 T C 0.468 175.193 174.700 0.041 0.000 0.989 6 T CA -0.391 61.744 62.100 0.058 0.000 1.159 6 T CB 0.230 69.136 68.868 0.064 0.000 0.928 6 T HN 0.451 nan 8.240 nan 0.000 0.538 7 H N 4.082 123.134 119.070 -0.030 0.000 3.432 7 H HA 0.086 4.642 4.556 -0.000 0.000 0.252 7 H C 1.046 176.336 175.328 -0.063 0.000 1.397 7 H CA -0.297 55.728 56.048 -0.038 0.000 1.549 7 H CB 0.204 29.947 29.762 -0.032 0.000 1.699 7 H HN 0.592 nan 8.280 nan 0.000 0.523 8 K N 2.987 123.362 120.400 -0.042 0.000 2.173 8 K HA -0.127 4.193 4.320 -0.000 0.000 0.207 8 K C 2.049 178.682 176.600 0.054 0.000 1.046 8 K CA 1.111 57.380 56.287 -0.031 0.000 0.929 8 K CB -0.519 31.939 32.500 -0.070 0.000 0.720 8 K HN 0.716 nan 8.250 nan 0.000 0.453 9 G N 0.626 109.522 108.800 0.160 0.000 2.448 9 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.219 9 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.219 9 G C 1.624 176.634 174.900 0.184 0.000 1.127 9 G CA 1.085 46.322 45.100 0.227 0.000 0.766 9 G HN 0.403 nan 8.290 nan 0.000 0.552 10 A N 0.624 123.574 122.820 0.216 0.000 1.850 10 A HA 0.170 4.490 4.320 -0.000 0.000 0.212 10 A C 2.144 179.691 177.584 -0.062 0.000 1.208 10 A CA 1.727 53.725 52.037 -0.065 0.000 0.609 10 A CB -0.427 18.448 19.000 -0.209 0.000 0.860 10 A HN 0.273 nan 8.150 nan 0.000 0.448 11 K N 0.217 120.571 120.400 -0.076 0.000 2.286 11 K HA -0.152 4.168 4.320 -0.000 0.000 0.203 11 K C 1.389 177.915 176.600 -0.123 0.000 1.045 11 K CA 1.409 57.601 56.287 -0.158 0.000 0.935 11 K CB -0.134 32.172 32.500 -0.323 0.000 0.737 11 K HN 0.399 nan 8.250 nan 0.000 0.460 12 K N 0.132 120.487 120.400 -0.075 0.000 2.555 12 K HA -0.086 4.234 4.320 -0.000 0.000 0.193 12 K C 1.218 177.791 176.600 -0.046 0.000 1.032 12 K CA 0.757 57.011 56.287 -0.055 0.000 1.004 12 K CB 0.182 32.663 32.500 -0.031 0.000 0.804 12 K HN 0.316 nan 8.250 nan 0.000 0.496 13 R N -1.632 118.835 120.500 -0.055 0.000 2.526 13 R HA 0.215 4.555 4.340 -0.000 0.000 0.346 13 R C -0.352 175.903 176.300 -0.075 0.000 0.926 13 R CA -0.275 55.793 56.100 -0.054 0.000 1.147 13 R CB 0.637 30.911 30.300 -0.044 0.000 1.629 13 R HN -0.175 nan 8.270 nan 0.000 0.516 14 V N 1.310 121.174 119.914 -0.083 0.000 3.049 14 V HA 0.444 4.564 4.120 -0.000 0.000 0.309 14 V C -1.527 174.521 176.094 -0.076 0.000 1.148 14 V CA -0.857 61.386 62.300 -0.096 0.000 0.990 14 V CB 2.863 34.623 31.823 -0.105 0.000 1.039 14 V HN 0.232 nan 8.190 nan 0.000 0.430 15 K N 3.097 123.454 120.400 -0.070 0.000 2.371 15 K HA 0.669 4.989 4.320 -0.000 0.000 0.251 15 K C -1.469 175.112 176.600 -0.032 0.000 0.934 15 K CA -0.391 55.874 56.287 -0.037 0.000 0.798 15 K CB 1.980 34.462 32.500 -0.030 0.000 1.204 15 K HN 0.629 nan 8.250 nan 0.000 0.427 16 I N 4.368 124.936 120.570 -0.002 0.000 2.312 16 I HA 0.237 4.407 4.170 -0.000 0.000 0.290 16 I C -0.240 175.879 176.117 0.003 0.000 1.008 16 I CA -0.210 61.090 61.300 0.000 0.000 1.226 16 I CB 1.136 39.147 38.000 0.019 0.000 1.371 16 I HN 0.888 nan 8.210 nan 0.000 0.468 17 T N 3.910 118.460 114.554 -0.006 0.000 2.926 17 T HA 0.254 4.604 4.350 -0.000 0.000 0.307 17 T C 1.371 176.073 174.700 0.003 0.000 1.059 17 T CA -0.039 62.060 62.100 -0.003 0.000 1.122 17 T CB 1.605 70.470 68.868 -0.006 0.000 0.972 17 T HN 0.722 nan 8.240 nan 0.000 0.545 18 A N 2.751 125.573 122.820 0.004 0.000 1.986 18 A HA -0.106 4.214 4.320 -0.000 0.000 0.220 18 A C 2.665 180.251 177.584 0.003 0.000 1.171 18 A CA 2.323 54.363 52.037 0.004 0.000 0.640 18 A CB -1.395 17.607 19.000 0.003 0.000 0.811 18 A HN 1.265 nan 8.150 nan 0.000 0.451 19 S N -2.198 113.504 115.700 0.003 0.000 2.387 19 S HA 0.325 4.795 4.470 -0.000 0.000 0.226 19 S C 1.445 176.047 174.600 0.003 0.000 1.026 19 S CA 1.545 59.747 58.200 0.003 0.000 0.972 19 S CB -0.154 63.048 63.200 0.004 0.000 0.814 19 S HN 1.787 nan 8.310 nan 0.000 0.477 20 G N 0.172 108.974 108.800 0.003 0.000 2.507 20 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.205 20 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.205 20 G C -0.188 174.711 174.900 -0.001 0.000 0.996 20 G CA -0.483 44.618 45.100 0.002 0.000 0.776 20 G HN 0.493 nan 8.290 nan 0.000 0.532 21 K N 0.156 120.554 120.400 -0.003 0.000 2.090 21 K HA 0.663 4.983 4.320 -0.000 0.000 0.250 21 K C -0.076 176.512 176.600 -0.021 0.000 1.004 21 K CA -0.584 55.698 56.287 -0.008 0.000 0.919 21 K CB 2.080 34.578 32.500 -0.003 0.000 1.045 21 K HN -0.003 nan 8.250 nan 0.000 0.471 22 V N 2.162 122.054 119.914 -0.036 0.000 2.347 22 V HA 0.226 4.346 4.120 -0.000 0.000 0.280 22 V C -0.274 175.753 176.094 -0.111 0.000 1.021 22 V CA -0.918 61.343 62.300 -0.065 0.000 0.847 22 V CB 1.275 33.057 31.823 -0.068 0.000 0.990 22 V HN 0.401 nan 8.190 nan 0.000 0.444 23 V N 4.159 124.002 119.914 -0.119 0.000 2.532 23 V HA 0.920 5.040 4.120 -0.000 0.000 0.295 23 V C 0.380 176.328 176.094 -0.242 0.000 1.041 23 V CA 0.012 62.208 62.300 -0.174 0.000 0.926 23 V CB 1.704 33.467 31.823 -0.100 0.000 0.992 23 V HN 1.095 nan 8.190 nan 0.000 0.457 24 A N 5.329 127.900 122.820 -0.415 0.000 2.587 24 A HA 0.825 5.145 4.320 -0.000 0.000 0.293 24 A C -0.608 176.744 177.584 -0.386 0.000 1.087 24 A CA -0.808 50.992 52.037 -0.395 0.000 0.692 24 A CB 1.627 20.358 19.000 -0.449 0.000 1.291 24 A HN 0.608 nan 8.150 nan 0.000 0.407 25 M N 1.014 120.521 119.600 -0.156 0.000 2.167 25 M HA 0.236 4.716 4.480 -0.000 0.000 0.300 25 M C 0.345 176.755 176.300 0.184 0.000 1.171 25 M CA 0.302 55.604 55.300 0.003 0.000 1.171 25 M CB -0.045 32.568 32.600 0.021 0.000 1.396 25 M HN 0.531 nan 8.290 nan 0.000 0.466 26 K N 1.388 121.947 120.400 0.265 0.000 2.172 26 K HA 0.325 4.645 4.320 -0.000 0.000 0.276 26 K C -0.212 176.500 176.600 0.186 0.000 1.013 26 K CA -0.137 56.351 56.287 0.335 0.000 0.913 26 K CB 0.850 33.464 32.500 0.190 0.000 1.055 26 K HN 0.785 nan 8.250 nan 0.000 0.461 27 T N -2.197 112.456 114.554 0.164 0.000 2.816 27 T HA 0.449 4.799 4.350 -0.000 0.000 0.282 27 T C 0.927 175.664 174.700 0.061 0.000 0.993 27 T CA -0.013 62.146 62.100 0.098 0.000 0.994 27 T CB 1.044 69.964 68.868 0.086 0.000 1.025 27 T HN 0.714 nan 8.240 nan 0.000 0.529 28 G N 0.282 109.117 108.800 0.058 0.000 2.165 28 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.226 28 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.226 28 G C -0.059 174.876 174.900 0.058 0.000 1.035 28 G CA 0.267 45.397 45.100 0.050 0.000 0.744 28 G HN 0.967 nan 8.290 nan 0.000 0.501 29 K N -0.577 119.864 120.400 0.068 0.000 3.050 29 K HA 0.568 4.888 4.320 -0.000 0.000 0.185 29 K C 0.595 177.240 176.600 0.076 0.000 1.147 29 K CA -0.882 55.446 56.287 0.068 0.000 0.916 29 K CB 0.321 32.855 32.500 0.057 0.000 1.119 29 K HN 0.083 nan 8.250 nan 0.000 0.605 30 R N 0.586 121.147 120.500 0.102 0.000 2.344 30 R HA 0.082 4.422 4.340 -0.000 0.000 0.186 30 R C -0.609 175.806 176.300 0.192 0.000 0.603 30 R CA 0.457 56.622 56.100 0.109 0.000 0.827 30 R CB -0.555 29.788 30.300 0.073 0.000 1.419 30 R HN 0.727 nan 8.270 nan 0.000 0.489 31 H N -1.198 117.895 119.070 0.039 0.000 2.963 31 H HA 0.082 4.638 4.556 -0.000 0.000 0.119 31 H C 1.296 176.649 175.328 0.040 0.000 1.241 31 H CA 1.218 57.287 56.048 0.035 0.000 1.137 31 H CB -0.444 29.330 29.762 0.020 0.000 0.727 31 H HN -0.125 nan 8.280 nan 0.000 0.218 32 L N 1.181 122.347 121.223 -0.096 0.000 2.151 32 L HA -0.136 4.204 4.340 -0.000 0.000 0.215 32 L C 0.895 177.734 176.870 -0.051 0.000 1.084 32 L CA 1.966 56.708 54.840 -0.163 0.000 0.764 32 L CB -1.304 40.721 42.059 -0.058 0.000 0.891 32 L HN 0.378 nan 8.230 nan 0.000 0.435 33 N N 0.432 119.170 118.700 0.064 0.000 2.292 33 N HA -0.158 4.582 4.740 -0.000 0.000 0.242 33 N C 0.376 176.055 175.510 0.281 0.000 1.243 33 N CA 1.167 54.324 53.050 0.177 0.000 0.851 33 N CB 0.255 38.816 38.487 0.123 0.000 1.093 33 N HN 0.712 nan 8.380 nan 0.000 0.450 34 W N 1.337 122.619 121.300 -0.030 0.000 0.846 34 W HA 0.172 4.832 4.660 0.000 0.000 0.139 34 W C -1.148 175.360 176.519 -0.018 0.000 0.620 34 W CA -0.054 57.275 57.345 -0.027 0.000 0.444 34 W CB -0.557 28.879 29.460 -0.040 0.000 0.644 34 W HN 0.649 nan 8.180 nan 0.000 0.404 35 Q N 1.953 121.498 119.800 -0.425 0.000 3.607 35 Q HA 0.163 4.503 4.340 -0.000 0.000 0.167 35 Q C -1.456 174.463 176.000 -0.134 0.000 0.821 35 Q CA 0.120 55.627 55.803 -0.494 0.000 1.114 35 Q CB 0.305 28.501 28.738 -0.903 0.000 1.553 35 Q HN 0.114 nan 8.270 nan 0.000 0.561 36 K N 0.570 120.994 120.400 0.039 0.000 2.123 36 K HA 0.552 4.872 4.320 -0.000 0.000 0.248 36 K C 0.311 176.921 176.600 0.018 0.000 0.969 36 K CA -0.396 55.941 56.287 0.083 0.000 0.882 36 K CB 1.470 34.032 32.500 0.105 0.000 1.080 36 K HN 0.549 nan 8.250 nan 0.000 0.441 37 S N -0.117 115.595 115.700 0.020 0.000 2.572 37 S HA -0.028 4.442 4.470 -0.000 0.000 0.262 37 S C 1.327 175.927 174.600 -0.001 0.000 1.375 37 S CA 0.143 58.344 58.200 0.001 0.000 0.996 37 S CB 0.652 63.856 63.200 0.006 0.000 0.892 37 S HN 0.764 nan 8.310 nan 0.000 0.562 38 G N 0.860 109.655 108.800 -0.008 0.000 2.408 38 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.217 38 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.217 38 G C 1.310 176.212 174.900 0.002 0.000 1.150 38 G CA 0.842 45.939 45.100 -0.004 0.000 0.776 38 G HN 0.826 nan 8.290 nan 0.000 0.542 39 K N 0.228 120.629 120.400 0.002 0.000 2.063 39 K HA -0.130 4.190 4.320 -0.000 0.000 0.208 39 K C 2.298 178.902 176.600 0.007 0.000 1.048 39 K CA 1.315 57.604 56.287 0.003 0.000 0.928 39 K CB -0.103 32.398 32.500 0.002 0.000 0.713 39 K HN 0.203 nan 8.250 nan 0.000 0.442 40 E N 0.944 121.150 120.200 0.011 0.000 1.997 40 E HA -0.227 4.123 4.350 -0.000 0.000 0.201 40 E C 2.137 178.748 176.600 0.019 0.000 1.011 40 E CA 1.780 58.189 56.400 0.016 0.000 0.847 40 E CB -0.565 29.151 29.700 0.027 0.000 0.787 40 E HN 0.498 nan 8.360 nan 0.000 0.472 41 I N -0.125 120.459 120.570 0.023 0.000 2.236 41 I HA -0.296 3.874 4.170 -0.000 0.000 0.249 41 I C 2.368 178.499 176.117 0.023 0.000 1.102 41 I CA 1.681 62.997 61.300 0.027 0.000 1.365 41 I CB -0.448 37.568 38.000 0.026 0.000 1.051 41 I HN -0.042 nan 8.210 nan 0.000 0.420 42 R N 0.646 121.156 120.500 0.017 0.000 2.080 42 R HA -0.150 4.190 4.340 -0.000 0.000 0.236 42 R C 2.387 178.699 176.300 0.019 0.000 1.137 42 R CA 2.207 58.317 56.100 0.016 0.000 0.943 42 R CB -0.523 29.784 30.300 0.011 0.000 0.846 42 R HN 0.621 nan 8.270 nan 0.000 0.431 43 Q N 0.146 119.955 119.800 0.015 0.000 2.437 43 Q HA -0.060 4.280 4.340 -0.000 0.000 0.210 43 Q C 1.371 177.383 176.000 0.020 0.000 0.972 43 Q CA 0.629 56.441 55.803 0.013 0.000 0.903 43 Q CB 0.200 28.939 28.738 0.001 0.000 0.967 43 Q HN 0.091 nan 8.270 nan 0.000 0.486 44 K N 0.022 120.437 120.400 0.026 0.000 2.459 44 K HA 0.048 4.368 4.320 -0.000 0.000 0.193 44 K C 1.777 178.410 176.600 0.054 0.000 1.030 44 K CA 0.618 56.928 56.287 0.038 0.000 1.026 44 K CB 0.076 32.599 32.500 0.038 0.000 0.809 44 K HN 0.271 nan 8.250 nan 0.000 0.504 45 G N 2.202 111.029 108.800 0.045 0.000 2.430 45 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.216 45 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.216 45 G C 0.927 175.860 174.900 0.055 0.000 1.146 45 G CA 0.006 45.133 45.100 0.046 0.000 0.793 45 G HN 0.354 nan 8.290 nan 0.000 0.537 46 R N 0.437 120.974 120.500 0.062 0.000 3.064 46 R HA 0.410 4.750 4.340 -0.000 0.000 0.280 46 R C -0.001 176.368 176.300 0.115 0.000 1.182 46 R CA -0.093 56.051 56.100 0.074 0.000 1.155 46 R CB 0.100 30.443 30.300 0.072 0.000 1.112 46 R HN 0.242 nan 8.270 nan 0.000 0.564 47 K N -0.749 119.727 120.400 0.127 0.000 2.480 47 K HA 0.464 4.784 4.320 -0.000 0.000 0.258 47 K C -1.015 175.716 176.600 0.217 0.000 0.990 47 K CA -0.922 55.452 56.287 0.146 0.000 0.857 47 K CB 2.023 34.538 32.500 0.024 0.000 1.384 47 K HN 0.650 nan 8.250 nan 0.000 0.446 48 F N -1.479 118.473 119.950 0.002 0.000 3.205 48 F HA 0.765 5.292 4.527 -0.000 0.000 0.336 48 F C -1.109 174.692 175.800 0.001 0.000 1.255 48 F CA -1.125 56.876 58.000 0.002 0.000 0.998 48 F CB 0.529 39.530 39.000 0.002 0.000 1.531 48 F HN 0.325 nan 8.300 nan 0.000 0.521 49 V N -0.937 119.101 119.914 0.206 0.000 3.130 49 V HA 0.564 4.684 4.120 -0.000 0.000 0.310 49 V C -0.826 175.382 176.094 0.189 0.000 1.158 49 V CA -0.772 61.566 62.300 0.063 0.000 1.029 49 V CB 1.500 33.372 31.823 0.081 0.000 1.057 49 V HN 0.946 nan 8.190 nan 0.000 0.436 50 L N 1.423 122.691 121.223 0.074 0.000 2.526 50 L HA 0.846 5.186 4.340 -0.000 0.000 0.210 50 L C 1.543 178.462 176.870 0.082 0.000 1.048 50 L CA 1.382 56.288 54.840 0.110 0.000 0.852 50 L CB -0.323 41.757 42.059 0.035 0.000 1.128 50 L HN 1.410 nan 8.230 nan 0.000 0.482 51 A N -0.526 122.322 122.820 0.047 0.000 4.276 51 A HA -0.284 4.036 4.320 -0.000 0.000 0.265 51 A C 1.462 179.058 177.584 0.020 0.000 2.293 51 A CA 1.138 53.195 52.037 0.034 0.000 0.772 51 A CB -1.586 17.437 19.000 0.038 0.000 1.111 51 A HN 0.115 nan 8.150 nan 0.000 0.397 52 K N 0.729 121.141 120.400 0.020 0.000 2.078 52 K HA 0.238 4.558 4.320 -0.000 0.000 0.203 52 K C -0.926 175.678 176.600 0.006 0.000 1.043 52 K CA 1.507 57.801 56.287 0.012 0.000 0.960 52 K CB -1.300 31.207 32.500 0.011 0.000 0.761 52 K HN 0.463 nan 8.250 nan 0.000 0.448 53 P HA -0.163 nan 4.420 nan 0.000 0.218 53 P C 0.763 178.056 177.300 -0.012 0.000 1.146 53 P CA 1.193 64.292 63.100 -0.002 0.000 0.813 53 P CB 0.120 31.824 31.700 0.007 0.000 0.778 54 E N -0.472 119.724 120.200 -0.006 0.000 2.086 54 E HA -0.266 4.084 4.350 -0.000 0.000 0.205 54 E C 1.986 178.576 176.600 -0.017 0.000 1.027 54 E CA 1.629 58.019 56.400 -0.017 0.000 0.830 54 E CB -0.597 29.099 29.700 -0.007 0.000 0.751 54 E HN 0.173 nan 8.360 nan 0.000 0.456 55 A N 0.736 123.551 122.820 -0.008 0.000 2.070 55 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 55 A C 1.823 179.400 177.584 -0.011 0.000 1.159 55 A CA 1.169 53.201 52.037 -0.007 0.000 0.656 55 A CB -0.297 18.702 19.000 -0.002 0.000 0.800 55 A HN 0.225 nan 8.150 nan 0.000 0.453 56 E N -0.518 119.672 120.200 -0.016 0.000 2.028 56 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 56 E C 2.334 178.913 176.600 -0.035 0.000 0.988 56 E CA 1.033 57.419 56.400 -0.022 0.000 0.799 56 E CB -0.119 29.566 29.700 -0.025 0.000 0.755 56 E HN 0.537 nan 8.360 nan 0.000 0.447 57 R N 0.516 120.986 120.500 -0.050 0.000 2.092 57 R HA -0.072 4.268 4.340 -0.000 0.000 0.231 57 R C 2.437 178.712 176.300 -0.041 0.000 1.119 57 R CA 0.812 56.871 56.100 -0.068 0.000 0.970 57 R CB -0.173 30.075 30.300 -0.087 0.000 0.864 57 R HN 0.200 nan 8.270 nan 0.000 0.440 58 I N 1.222 121.776 120.570 -0.026 0.000 2.181 58 I HA -0.360 3.810 4.170 -0.000 0.000 0.247 58 I C 1.946 178.065 176.117 0.003 0.000 1.081 58 I CA 1.558 62.853 61.300 -0.008 0.000 1.340 58 I CB -0.654 37.344 38.000 -0.004 0.000 1.036 58 I HN 0.179 nan 8.210 nan 0.000 0.417 59 K N 0.670 121.070 120.400 -0.001 0.000 2.288 59 K HA 0.008 4.328 4.320 -0.000 0.000 0.201 59 K C 1.916 178.527 176.600 0.018 0.000 1.048 59 K CA 0.688 56.981 56.287 0.009 0.000 0.956 59 K CB -0.005 32.498 32.500 0.006 0.000 0.746 59 K HN 0.412 nan 8.250 nan 0.000 0.461 60 L N 0.533 121.761 121.223 0.008 0.000 2.591 60 L HA 0.017 4.357 4.340 -0.000 0.000 0.228 60 L C 1.376 178.277 176.870 0.052 0.000 1.133 60 L CA 0.188 55.045 54.840 0.029 0.000 0.880 60 L CB -0.060 41.984 42.059 -0.024 0.000 1.033 60 L HN 0.030 nan 8.230 nan 0.000 0.450 61 L N -2.051 119.197 121.223 0.043 0.000 3.194 61 L HA 0.289 4.629 4.340 -0.000 0.000 0.183 61 L C 1.386 178.312 176.870 0.093 0.000 1.359 61 L CA -0.289 54.594 54.840 0.072 0.000 1.759 61 L CB -0.369 41.731 42.059 0.068 0.000 1.854 61 L HN -0.141 nan 8.230 nan 0.000 0.906 62 L N -2.297 118.979 121.223 0.088 0.000 3.542 62 L HA -0.312 4.028 4.340 -0.000 0.000 0.060 62 L C -1.196 175.716 176.870 0.071 0.000 4.389 62 L CA 0.998 55.878 54.840 0.066 0.000 0.557 62 L CB -2.892 39.194 42.059 0.046 0.000 3.528 62 L HN 0.242 nan 8.230 nan 0.000 0.847 63 P HA -0.121 nan 4.420 nan 0.000 0.222 63 P C 0.334 177.663 177.300 0.048 0.000 1.142 63 P CA 1.526 64.660 63.100 0.056 0.000 0.788 63 P CB 0.006 31.749 31.700 0.071 0.000 0.767 64 Y N 0.000 120.302 120.300 0.004 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 38.463 38.460 0.005 0.000 1.050 64 Y HN 0.000 nan 8.280 nan 0.000 0.758