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 1s0y_1_K DATA FIRST_RESID 2 DATA SEQUENCE PMISCDMRYG RTDEQKRALS AGLLRVISEA TGEPRENIFF VIREGSGINF DATA SEQUENCE VEHGEHLPDY V 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 0.000 177.376 177.300 0.127 0.000 1.155 2 P CA 0.000 63.145 63.100 0.076 0.000 0.800 2 P CB 0.000 31.728 31.700 0.047 0.000 0.726 3 M N 2.392 122.077 119.600 0.141 0.000 2.326 3 M HA 0.520 5.000 4.480 -0.000 0.000 0.306 3 M C -0.642 175.741 176.300 0.140 0.000 1.054 3 M CA -0.264 55.167 55.300 0.218 0.000 0.922 3 M CB 1.871 34.652 32.600 0.302 0.000 1.632 3 M HN 0.206 nan 8.290 nan 0.000 0.436 4 I N 1.594 122.236 120.570 0.119 0.000 2.509 4 I HA 0.732 4.902 4.170 -0.000 0.000 0.293 4 I C -0.205 176.055 176.117 0.237 0.000 1.020 4 I CA -0.304 61.086 61.300 0.149 0.000 1.088 4 I CB 2.172 40.215 38.000 0.071 0.000 1.267 4 I HN 0.774 nan 8.210 nan 0.000 0.430 5 S N 3.631 119.442 115.700 0.185 0.000 2.566 5 S HA 0.785 5.255 4.470 -0.000 0.000 0.298 5 S C -0.906 173.804 174.600 0.183 0.000 1.083 5 S CA -0.752 57.510 58.200 0.103 0.000 0.978 5 S CB 1.874 65.107 63.200 0.055 0.000 1.073 5 S HN 0.812 nan 8.310 nan 0.000 0.491 6 C N 2.240 121.606 119.300 0.110 0.000 2.571 6 C HA 0.548 5.007 4.460 -0.000 0.000 0.343 6 C C -1.303 173.735 174.990 0.080 0.000 1.082 6 C CA -0.476 58.631 59.018 0.148 0.000 1.339 6 C CB -0.874 27.038 27.740 0.287 0.000 1.893 6 C HN 1.013 nan 8.230 nan 0.000 0.445 7 D N 6.517 126.986 120.400 0.117 0.000 2.295 7 D HA 0.651 5.291 4.640 -0.000 0.000 0.248 7 D C 0.136 176.633 176.300 0.329 0.000 1.154 7 D CA 0.476 54.593 54.000 0.195 0.000 0.857 7 D CB 0.914 41.799 40.800 0.141 0.000 1.117 7 D HN 0.816 nan 8.370 nan 0.000 0.468 8 M N -0.454 119.324 119.600 0.296 0.000 2.682 8 M HA 0.481 4.961 4.480 -0.000 0.000 0.272 8 M C -1.242 174.825 176.300 -0.389 0.000 1.232 8 M CA -1.093 54.135 55.300 -0.120 0.000 0.849 8 M CB 1.876 34.379 32.600 -0.162 0.000 1.695 8 M HN -0.036 nan 8.290 nan 0.000 0.481 9 R N 0.994 120.951 120.500 -0.905 0.000 2.698 9 R HA 0.176 4.516 4.340 -0.000 0.000 0.266 9 R C -0.838 175.346 176.300 -0.193 0.000 1.026 9 R CA -0.079 55.699 56.100 -0.537 0.000 1.102 9 R CB 0.300 30.331 30.300 -0.447 0.000 0.978 9 R HN 0.652 nan 8.270 nan 0.000 0.436 10 Y N 0.057 120.300 120.300 -0.094 0.000 2.426 10 Y HA 0.209 4.759 4.550 -0.000 0.000 0.344 10 Y C 1.294 177.195 175.900 0.001 0.000 1.256 10 Y CA 1.749 59.826 58.100 -0.039 0.000 1.451 10 Y CB 0.942 39.414 38.460 0.020 0.000 1.342 10 Y HN 0.809 nan 8.280 nan 0.000 0.600 11 G N 2.786 111.124 108.800 -0.771 0.000 2.617 11 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.197 11 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.197 11 G C -0.040 174.743 174.900 -0.195 0.000 1.017 11 G CA -0.459 44.490 45.100 -0.250 0.000 0.713 11 G HN 0.632 nan 8.290 nan 0.000 0.481 12 R N 2.430 122.667 120.500 -0.439 0.000 2.640 12 R HA 0.471 4.811 4.340 -0.000 0.000 0.270 12 R C 1.321 177.503 176.300 -0.197 0.000 1.024 12 R CA 0.920 56.821 56.100 -0.332 0.000 1.085 12 R CB 0.247 30.325 30.300 -0.371 0.000 0.963 12 R HN 0.571 nan 8.270 nan 0.000 0.426 13 T N -1.145 113.354 114.554 -0.092 0.000 2.816 13 T HA 0.135 4.485 4.350 -0.000 0.000 0.282 13 T C 0.592 175.255 174.700 -0.063 0.000 0.993 13 T CA -0.821 61.240 62.100 -0.065 0.000 0.994 13 T CB 0.820 69.676 68.868 -0.020 0.000 1.025 13 T HN 0.416 nan 8.240 nan 0.000 0.529 14 D N 0.934 121.308 120.400 -0.043 0.000 2.123 14 D HA -0.023 4.617 4.640 -0.000 0.000 0.196 14 D C 2.541 178.830 176.300 -0.018 0.000 0.992 14 D CA 1.987 55.969 54.000 -0.029 0.000 0.833 14 D CB -0.785 40.006 40.800 -0.014 0.000 0.954 14 D HN 0.906 nan 8.370 nan 0.000 0.455 15 E N 1.117 121.309 120.200 -0.014 0.000 2.058 15 E HA -0.261 4.089 4.350 -0.000 0.000 0.194 15 E C 1.984 178.577 176.600 -0.011 0.000 0.997 15 E CA 1.601 57.996 56.400 -0.008 0.000 0.801 15 E CB -1.030 28.667 29.700 -0.005 0.000 0.746 15 E HN 0.471 nan 8.360 nan 0.000 0.450 16 Q N -0.315 119.473 119.800 -0.020 0.000 2.084 16 Q HA -0.142 4.197 4.340 -0.000 0.000 0.202 16 Q C 2.522 178.508 176.000 -0.022 0.000 0.978 16 Q CA 1.699 57.485 55.803 -0.027 0.000 0.844 16 Q CB -0.138 28.571 28.738 -0.048 0.000 0.898 16 Q HN 0.495 nan 8.270 nan 0.000 0.426 17 K N 0.534 120.919 120.400 -0.025 0.000 2.057 17 K HA -0.140 4.180 4.320 -0.000 0.000 0.207 17 K C 2.103 178.732 176.600 0.049 0.000 1.049 17 K CA 1.299 57.590 56.287 0.007 0.000 0.931 17 K CB -0.098 32.389 32.500 -0.021 0.000 0.714 17 K HN 0.246 nan 8.250 nan 0.000 0.440 18 R N 0.394 120.909 120.500 0.026 0.000 2.153 18 R HA 0.097 4.437 4.340 -0.000 0.000 0.218 18 R C 2.083 178.392 176.300 0.016 0.000 1.072 18 R CA 1.082 57.202 56.100 0.032 0.000 0.990 18 R CB -0.330 29.982 30.300 0.019 0.000 0.889 18 R HN 0.051 nan 8.270 nan 0.000 0.452 19 A N 2.124 124.946 122.820 0.003 0.000 1.968 19 A HA 0.002 4.322 4.320 -0.000 0.000 0.217 19 A C 2.222 179.791 177.584 -0.024 0.000 1.169 19 A CA 0.601 52.631 52.037 -0.012 0.000 0.638 19 A CB -0.371 18.621 19.000 -0.013 0.000 0.812 19 A HN 0.288 nan 8.150 nan 0.000 0.446 20 L N 0.294 121.511 121.223 -0.010 0.000 1.988 20 L HA -0.178 4.162 4.340 -0.000 0.000 0.207 20 L C 3.094 179.898 176.870 -0.110 0.000 1.071 20 L CA 2.051 56.872 54.840 -0.032 0.000 0.744 20 L CB -0.449 41.637 42.059 0.044 0.000 0.893 20 L HN 0.617 nan 8.230 nan 0.000 0.433 21 S N 0.046 115.740 115.700 -0.010 0.000 2.370 21 S HA -0.233 4.237 4.470 -0.000 0.000 0.226 21 S C 2.097 176.611 174.600 -0.142 0.000 1.033 21 S CA 1.122 59.256 58.200 -0.110 0.000 1.011 21 S CB -0.752 62.566 63.200 0.198 0.000 0.852 21 S HN 0.478 nan 8.310 nan 0.000 0.457 22 A N 1.995 124.777 122.820 -0.064 0.000 1.908 22 A HA 0.171 4.491 4.320 -0.000 0.000 0.218 22 A C 2.418 179.950 177.584 -0.086 0.000 1.181 22 A CA 1.762 53.764 52.037 -0.057 0.000 0.627 22 A CB -1.803 17.179 19.000 -0.030 0.000 0.818 22 A HN 0.689 nan 8.150 nan 0.000 0.445 23 G N -0.340 108.399 108.800 -0.102 0.000 2.414 23 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.215 23 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.215 23 G C 1.342 176.155 174.900 -0.146 0.000 1.188 23 G CA 1.114 46.151 45.100 -0.105 0.000 0.783 23 G HN 0.332 nan 8.290 nan 0.000 0.537 24 L N 0.117 121.198 121.223 -0.236 0.000 2.042 24 L HA 0.013 4.353 4.340 -0.000 0.000 0.210 24 L C 2.778 179.509 176.870 -0.232 0.000 1.076 24 L CA 0.914 55.577 54.840 -0.295 0.000 0.749 24 L CB -1.135 40.581 42.059 -0.571 0.000 0.893 24 L HN 0.090 nan 8.230 nan 0.000 0.432 25 L N -0.867 120.224 121.223 -0.220 0.000 2.083 25 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 25 L C 2.744 179.563 176.870 -0.085 0.000 1.083 25 L CA 1.478 56.239 54.840 -0.132 0.000 0.752 25 L CB -0.734 41.270 42.059 -0.092 0.000 0.899 25 L HN 0.253 nan 8.230 nan 0.000 0.433 26 R N -0.321 120.130 120.500 -0.082 0.000 2.062 26 R HA -0.126 4.214 4.340 -0.000 0.000 0.231 26 R C 2.250 178.518 176.300 -0.054 0.000 1.136 26 R CA 1.908 57.974 56.100 -0.057 0.000 0.948 26 R CB -0.235 30.034 30.300 -0.051 0.000 0.845 26 R HN 0.364 nan 8.270 nan 0.000 0.430 27 V N -0.865 119.009 119.914 -0.067 0.000 2.626 27 V HA -0.137 3.982 4.120 -0.000 0.000 0.252 27 V C 2.234 178.297 176.094 -0.052 0.000 1.067 27 V CA 1.113 63.379 62.300 -0.056 0.000 1.081 27 V CB -0.548 31.238 31.823 -0.062 0.000 0.686 27 V HN 0.156 nan 8.190 nan 0.000 0.468 28 I N 1.038 121.570 120.570 -0.065 0.000 2.286 28 I HA -0.116 4.054 4.170 -0.000 0.000 0.245 28 I C 2.763 178.861 176.117 -0.031 0.000 1.104 28 I CA 1.793 63.063 61.300 -0.050 0.000 1.397 28 I CB -1.306 36.658 38.000 -0.060 0.000 1.072 28 I HN 0.352 nan 8.210 nan 0.000 0.417 29 S N 0.927 116.608 115.700 -0.032 0.000 2.356 29 S HA -0.205 4.265 4.470 -0.000 0.000 0.223 29 S C 1.765 176.355 174.600 -0.017 0.000 1.032 29 S CA 1.662 59.851 58.200 -0.019 0.000 1.005 29 S CB -0.298 62.891 63.200 -0.018 0.000 0.867 29 S HN 0.613 nan 8.310 nan 0.000 0.449 30 E N 1.400 121.587 120.200 -0.021 0.000 2.204 30 E HA -0.046 4.303 4.350 -0.000 0.000 0.195 30 E C 1.941 178.533 176.600 -0.014 0.000 0.990 30 E CA 1.053 57.443 56.400 -0.017 0.000 0.821 30 E CB -0.239 29.450 29.700 -0.019 0.000 0.750 30 E HN 0.502 nan 8.360 nan 0.000 0.477 31 A N 1.636 124.446 122.820 -0.017 0.000 1.975 31 A HA -0.047 4.273 4.320 -0.000 0.000 0.215 31 A C 2.336 179.915 177.584 -0.009 0.000 1.170 31 A CA 1.447 53.476 52.037 -0.013 0.000 0.656 31 A CB -0.351 18.639 19.000 -0.017 0.000 0.821 31 A HN 0.403 nan 8.150 nan 0.000 0.449 32 T N -5.729 108.820 114.554 -0.008 0.000 3.001 32 T HA 0.420 4.770 4.350 -0.000 0.000 0.251 32 T C 1.488 176.187 174.700 -0.001 0.000 1.040 32 T CA 1.118 63.216 62.100 -0.003 0.000 0.985 32 T CB 0.415 69.282 68.868 -0.000 0.000 1.011 32 T HN 1.581 nan 8.240 nan 0.000 0.509 33 G N 1.153 109.951 108.800 -0.003 0.000 2.205 33 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.261 33 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.261 33 G C -0.073 174.828 174.900 0.001 0.000 0.980 33 G CA 0.286 45.386 45.100 -0.001 0.000 0.632 33 G HN 0.736 nan 8.290 nan 0.000 0.533 34 E N 2.151 122.352 120.200 0.003 0.000 2.373 34 E HA 0.473 4.822 4.350 -0.000 0.000 0.267 34 E C -1.487 175.117 176.600 0.007 0.000 1.032 34 E CA -1.400 55.004 56.400 0.008 0.000 0.889 34 E CB 1.050 30.758 29.700 0.012 0.000 0.984 34 E HN 0.299 nan 8.360 nan 0.000 0.425 35 P HA 0.093 nan 4.420 nan 0.000 0.278 35 P C 0.064 177.374 177.300 0.016 0.000 1.258 35 P CA -0.161 62.945 63.100 0.011 0.000 0.811 35 P CB 0.919 32.626 31.700 0.012 0.000 1.063 36 R N 1.529 122.037 120.500 0.014 0.000 2.159 36 R HA -0.161 4.178 4.340 -0.000 0.000 0.237 36 R C 1.771 178.094 176.300 0.038 0.000 1.131 36 R CA 1.654 57.767 56.100 0.021 0.000 0.982 36 R CB -1.734 28.576 30.300 0.016 0.000 0.868 36 R HN 0.553 nan 8.270 nan 0.000 0.453 37 E N 1.017 121.238 120.200 0.034 0.000 2.268 37 E HA -0.073 4.276 4.350 -0.000 0.000 0.195 37 E C 0.336 176.966 176.600 0.050 0.000 0.995 37 E CA 0.786 57.211 56.400 0.041 0.000 0.836 37 E CB 0.066 29.784 29.700 0.029 0.000 0.763 37 E HN 0.610 nan 8.360 nan 0.000 0.491 38 N N 0.153 118.882 118.700 0.048 0.000 2.273 38 N HA 0.183 4.923 4.740 -0.000 0.000 0.231 38 N C -0.216 175.340 175.510 0.077 0.000 1.134 38 N CA 0.074 53.157 53.050 0.055 0.000 0.856 38 N CB 0.948 39.458 38.487 0.038 0.000 1.068 38 N HN 0.120 nan 8.380 nan 0.000 0.510 39 I N 0.571 121.197 120.570 0.093 0.000 2.436 39 I HA 0.323 4.493 4.170 -0.000 0.000 0.289 39 I C -0.997 175.238 176.117 0.196 0.000 1.010 39 I CA -1.018 60.349 61.300 0.112 0.000 1.098 39 I CB 1.580 39.612 38.000 0.052 0.000 1.266 39 I HN -0.164 nan 8.210 nan 0.000 0.434 40 F N 8.005 128.001 119.950 0.075 0.000 2.480 40 F HA 0.692 5.219 4.527 -0.000 0.000 0.329 40 F C -1.542 174.376 175.800 0.196 0.000 1.091 40 F CA -1.138 56.924 58.000 0.104 0.000 0.972 40 F CB 1.535 40.575 39.000 0.067 0.000 1.150 40 F HN 0.272 nan 8.300 nan 0.000 0.467 41 F N 6.649 125.950 119.950 -1.081 0.000 2.569 41 F HA 0.685 5.212 4.527 -0.000 0.000 0.312 41 F C -2.115 173.091 175.800 -0.991 0.000 1.109 41 F CA -1.299 56.202 58.000 -0.832 0.000 0.919 41 F CB 1.446 40.230 39.000 -0.360 0.000 1.211 41 F HN 0.433 nan 8.300 nan 0.000 0.446 42 V N 7.698 126.921 119.914 -1.151 0.000 2.638 42 V HA 0.610 4.730 4.120 -0.000 0.000 0.306 42 V C -1.187 174.397 176.094 -0.849 0.000 1.052 42 V CA -0.621 61.151 62.300 -0.880 0.000 0.885 42 V CB 1.949 33.566 31.823 -0.344 0.000 0.999 42 V HN 0.713 nan 8.190 nan 0.000 0.424 43 I N 6.951 127.100 120.570 -0.700 0.000 2.359 43 I HA 0.578 4.748 4.170 -0.000 0.000 0.294 43 I C 0.126 176.139 176.117 -0.174 0.000 0.987 43 I CA -0.570 60.480 61.300 -0.418 0.000 1.225 43 I CB 1.463 39.251 38.000 -0.353 0.000 1.366 43 I HN 0.483 nan 8.210 nan 0.000 0.466 44 R N 5.791 126.251 120.500 -0.066 0.000 2.393 44 R HA 0.460 4.800 4.340 -0.000 0.000 0.315 44 R C -0.938 175.417 176.300 0.091 0.000 0.952 44 R CA -0.693 55.415 56.100 0.013 0.000 0.842 44 R CB 1.880 32.196 30.300 0.026 0.000 1.163 44 R HN 0.593 nan 8.270 nan 0.000 0.450 45 E N 0.807 121.074 120.200 0.111 0.000 2.202 45 E HA 0.619 4.969 4.350 -0.000 0.000 0.272 45 E C -0.182 176.560 176.600 0.237 0.000 0.951 45 E CA -0.806 55.705 56.400 0.185 0.000 0.813 45 E CB 2.235 32.066 29.700 0.218 0.000 1.151 45 E HN 0.695 nan 8.360 nan 0.000 0.398 46 G N 0.287 109.292 108.800 0.342 0.000 2.660 46 G HA2 0.324 4.284 3.960 -0.000 0.000 0.290 46 G HA3 0.324 4.284 3.960 -0.000 0.000 0.290 46 G C -1.130 173.979 174.900 0.348 0.000 1.432 46 G CA -0.604 44.703 45.100 0.346 0.000 0.807 46 G HN 0.358 nan 8.290 nan 0.000 0.485 47 S N -1.093 114.761 115.700 0.256 0.000 2.592 47 S HA 0.455 4.925 4.470 -0.000 0.000 0.271 47 S C 1.930 176.700 174.600 0.283 0.000 1.326 47 S CA 0.607 58.931 58.200 0.206 0.000 1.024 47 S CB 0.845 64.120 63.200 0.125 0.000 0.921 47 S HN 1.464 nan 8.310 nan 0.000 0.527 48 G N 3.107 112.022 108.800 0.190 0.000 2.503 48 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.221 48 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.221 48 G C 1.202 176.270 174.900 0.280 0.000 1.131 48 G CA 1.135 46.349 45.100 0.191 0.000 0.756 48 G HN 0.731 nan 8.290 nan 0.000 0.572 49 I N 1.232 121.940 120.570 0.230 0.000 2.567 49 I HA -0.059 4.111 4.170 -0.000 0.000 0.257 49 I C 1.435 177.745 176.117 0.322 0.000 1.184 49 I CA 0.770 62.217 61.300 0.245 0.000 1.451 49 I CB -0.162 37.908 38.000 0.117 0.000 1.089 49 I HN 0.017 nan 8.210 nan 0.000 0.441 50 N N -0.174 118.689 118.700 0.272 0.000 2.398 50 N HA 0.041 4.781 4.740 -0.000 0.000 0.188 50 N C -0.587 174.856 175.510 -0.111 0.000 1.122 50 N CA 0.376 53.484 53.050 0.095 0.000 0.866 50 N CB -0.028 38.466 38.487 0.012 0.000 0.970 50 N HN 0.197 nan 8.380 nan 0.000 0.462 51 F N 0.232 120.198 119.950 0.026 0.000 2.449 51 F HA 0.400 4.927 4.527 -0.000 0.000 0.342 51 F C 0.041 175.759 175.800 -0.137 0.000 1.127 51 F CA -0.976 56.998 58.000 -0.043 0.000 0.975 51 F CB 1.587 40.575 39.000 -0.020 0.000 1.146 51 F HN -0.379 nan 8.300 nan 0.000 0.444 52 V N 3.728 123.581 119.914 -0.102 0.000 2.409 52 V HA 0.450 4.569 4.120 -0.000 0.000 0.291 52 V C -0.507 175.515 176.094 -0.118 0.000 1.020 52 V CA -0.772 61.398 62.300 -0.217 0.000 0.848 52 V CB 1.547 33.141 31.823 -0.382 0.000 0.990 52 V HN 0.647 nan 8.190 nan 0.000 0.430 53 E N 2.805 122.924 120.200 -0.134 0.000 2.248 53 E HA 0.467 4.817 4.350 -0.000 0.000 0.267 53 E C -0.487 175.994 176.600 -0.199 0.000 0.877 53 E CA -0.901 55.352 56.400 -0.246 0.000 0.759 53 E CB 1.696 31.133 29.700 -0.439 0.000 1.182 53 E HN 0.909 nan 8.360 nan 0.000 0.418 54 H N 0.880 119.954 119.070 0.006 0.000 2.692 54 H HA -0.206 4.350 4.556 -0.000 0.000 0.316 54 H C 0.913 176.246 175.328 0.007 0.000 1.176 54 H CA 0.139 56.193 56.048 0.009 0.000 1.142 54 H CB -1.395 28.376 29.762 0.015 0.000 1.475 54 H HN 1.055 nan 8.280 nan 0.000 0.423 55 G N 0.160 109.010 108.800 0.084 0.000 2.258 55 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.274 55 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.274 55 G C -0.205 174.724 174.900 0.048 0.000 1.021 55 G CA 0.836 45.965 45.100 0.047 0.000 0.798 55 G HN 0.579 nan 8.290 nan 0.000 0.507 56 E N -0.244 119.970 120.200 0.023 0.000 2.304 56 E HA 0.236 4.586 4.350 -0.000 0.000 0.277 56 E C -0.212 176.400 176.600 0.020 0.000 0.898 56 E CA -0.743 55.694 56.400 0.063 0.000 0.764 56 E CB 0.900 30.652 29.700 0.086 0.000 1.216 56 E HN 0.491 nan 8.360 nan 0.000 0.419 57 H N 1.983 121.078 119.070 0.041 0.000 2.871 57 H HA 0.194 4.750 4.556 -0.000 0.000 0.355 57 H C 0.384 175.747 175.328 0.058 0.000 1.092 57 H CA 0.386 56.468 56.048 0.057 0.000 1.420 57 H CB 1.055 30.849 29.762 0.053 0.000 1.400 57 H HN 0.228 nan 8.280 nan 0.000 0.604 58 L N 4.115 125.440 121.223 0.171 0.000 2.379 58 L HA 0.300 4.640 4.340 -0.000 0.000 0.269 58 L C -1.783 175.154 176.870 0.111 0.000 1.084 58 L CA -1.957 52.949 54.840 0.110 0.000 0.802 58 L CB 1.013 43.115 42.059 0.072 0.000 1.175 58 L HN 0.409 nan 8.230 nan 0.000 0.448 59 P HA 0.092 nan 4.420 nan 0.000 0.277 59 P C -1.188 176.149 177.300 0.062 0.000 1.271 59 P CA -0.559 62.577 63.100 0.060 0.000 0.795 59 P CB 0.665 32.386 31.700 0.035 0.000 1.101 60 D N -0.183 120.252 120.400 0.058 0.000 2.390 60 D HA 0.037 4.676 4.640 -0.000 0.000 0.249 60 D C 0.188 176.530 176.300 0.070 0.000 1.144 60 D CA 0.240 54.286 54.000 0.078 0.000 0.880 60 D CB 0.066 40.913 40.800 0.077 0.000 1.182 60 D HN 0.314 nan 8.370 nan 0.000 0.451 61 Y N 2.365 122.648 120.300 -0.028 0.000 2.903 61 Y HA -0.034 4.516 4.550 -0.000 0.000 0.338 61 Y C -0.211 175.674 175.900 -0.025 0.000 1.265 61 Y CA 0.324 58.394 58.100 -0.050 0.000 1.532 61 Y CB 0.376 38.782 38.460 -0.088 0.000 1.293 61 Y HN 0.074 nan 8.280 nan 0.000 0.609 62 V N 0.000 119.386 119.914 -0.880 0.000 2.409 62 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 62 V CA 0.000 61.907 62.300 -0.654 0.000 1.235 62 V CB 0.000 31.590 31.823 -0.389 0.000 1.184 62 V HN 0.000 nan 8.190 nan 0.000 0.556