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 2ecs_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEQRITLKDY AMRFGQTKTA KDLGVYPSSI NQAIHAGRKI FLTINADGSV DATA SEQUENCE YAEEVKPFPS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.324 176.300 0.040 0.000 1.140 1 M CA 0.000 55.334 55.300 0.057 0.000 0.988 1 M CB 0.000 32.627 32.600 0.045 0.000 1.302 2 E N 2.388 122.609 120.200 0.035 0.000 2.306 2 E HA 0.271 4.629 4.350 0.014 0.000 0.201 2 E C -0.343 176.280 176.600 0.038 0.000 0.874 2 E CA 0.453 56.874 56.400 0.035 0.000 0.972 2 E CB 0.850 30.572 29.700 0.036 0.000 0.957 2 E HN 0.755 nan 8.360 nan 0.000 0.492 3 Q N 0.043 119.869 119.800 0.044 0.000 2.451 3 Q HA 0.501 4.849 4.340 0.014 0.000 0.281 3 Q C -1.191 174.841 176.000 0.054 0.000 1.099 3 Q CA -0.842 54.996 55.803 0.059 0.000 0.806 3 Q CB 2.846 31.637 28.738 0.089 0.000 1.419 3 Q HN -0.071 nan 8.270 nan 0.000 0.427 4 R N 1.960 122.504 120.500 0.073 0.000 2.510 4 R HA 0.572 4.921 4.340 0.014 0.000 0.287 4 R C -1.546 174.848 176.300 0.156 0.000 1.084 4 R CA -0.199 55.953 56.100 0.086 0.000 0.934 4 R CB 1.025 31.353 30.300 0.046 0.000 1.201 4 R HN 0.759 nan 8.270 nan 0.000 0.431 5 I N -0.361 120.331 120.570 0.204 0.000 2.994 5 I HA 0.549 4.728 4.170 0.014 0.000 0.306 5 I C 0.062 176.267 176.117 0.148 0.000 1.195 5 I CA -1.043 60.378 61.300 0.201 0.000 1.001 5 I CB 2.319 40.422 38.000 0.172 0.000 1.244 5 I HN 0.630 nan 8.210 nan 0.000 0.437 6 T N 0.702 115.256 114.554 0.001 0.000 2.903 6 T HA 0.107 4.466 4.350 0.014 0.000 0.314 6 T C 0.931 175.554 174.700 -0.128 0.000 1.078 6 T CA -0.363 61.552 62.100 -0.308 0.000 1.114 6 T CB 1.190 69.855 68.868 -0.340 0.000 0.987 6 T HN 0.716 nan 8.240 nan 0.000 0.548 7 L N 1.328 122.428 121.223 -0.205 0.000 2.043 7 L HA -0.033 4.315 4.340 0.014 0.000 0.212 7 L C 2.656 179.533 176.870 0.012 0.000 1.075 7 L CA 2.112 56.908 54.840 -0.072 0.000 0.752 7 L CB -0.983 41.013 42.059 -0.104 0.000 0.891 7 L HN 0.946 nan 8.230 nan 0.000 0.432 8 K N -0.934 119.442 120.400 -0.039 0.000 2.057 8 K HA -0.203 4.126 4.320 0.014 0.000 0.207 8 K C 1.770 178.381 176.600 0.019 0.000 1.049 8 K CA 1.798 58.081 56.287 -0.005 0.000 0.931 8 K CB -0.180 32.300 32.500 -0.033 0.000 0.714 8 K HN 0.393 nan 8.250 nan 0.000 0.440 9 D N -0.391 120.017 120.400 0.012 0.000 2.144 9 D HA -0.169 4.479 4.640 0.014 0.000 0.200 9 D C 1.688 178.017 176.300 0.048 0.000 0.978 9 D CA 0.943 54.950 54.000 0.012 0.000 0.833 9 D CB -0.269 40.535 40.800 0.007 0.000 0.961 9 D HN 0.263 nan 8.370 nan 0.000 0.470 10 Y N 1.641 121.951 120.300 0.018 0.000 2.145 10 Y HA -0.201 4.359 4.550 0.017 0.000 0.286 10 Y C 2.313 178.292 175.900 0.132 0.000 1.145 10 Y CA 1.736 59.912 58.100 0.127 0.000 1.148 10 Y CB -0.336 38.208 38.460 0.141 0.000 0.981 10 Y HN -0.052 nan 8.280 nan 0.000 0.507 11 A N 0.123 123.110 122.820 0.278 0.000 1.877 11 A HA -0.237 4.091 4.320 0.014 0.000 0.216 11 A C 2.316 179.932 177.584 0.053 0.000 1.186 11 A CA 2.094 54.237 52.037 0.177 0.000 0.620 11 A CB -0.799 18.275 19.000 0.123 0.000 0.822 11 A HN 0.565 nan 8.150 nan 0.000 0.443 12 M N -1.603 117.997 119.600 -0.000 0.000 2.159 12 M HA -0.152 4.336 4.480 0.014 0.000 0.263 12 M C 2.359 178.568 176.300 -0.152 0.000 1.063 12 M CA 1.939 57.203 55.300 -0.058 0.000 1.110 12 M CB -0.285 32.281 32.600 -0.056 0.000 1.374 12 M HN 0.428 nan 8.290 nan 0.000 0.411 13 R N 0.311 120.641 120.500 -0.284 0.000 2.073 13 R HA -0.071 4.278 4.340 0.014 0.000 0.229 13 R C 1.183 177.062 176.300 -0.702 0.000 1.120 13 R CA 1.903 57.642 56.100 -0.602 0.000 0.967 13 R CB -0.182 29.537 30.300 -0.969 0.000 0.862 13 R HN 0.252 nan 8.270 nan 0.000 0.436 14 F N -1.227 118.614 119.950 -0.181 0.000 2.752 14 F HA 0.486 5.022 4.527 0.014 0.000 0.310 14 F C 0.832 176.603 175.800 -0.047 0.000 1.097 14 F CA 0.450 58.357 58.000 -0.156 0.000 1.238 14 F CB 0.643 39.466 39.000 -0.296 0.000 1.061 14 F HN 0.260 nan 8.300 nan 0.000 0.591 15 G N 0.860 109.739 108.800 0.132 0.000 2.690 15 G HA2 -0.239 3.730 3.960 0.014 0.000 0.686 15 G HA3 -0.239 3.730 3.960 0.014 0.000 0.686 15 G C 0.313 175.296 174.900 0.138 0.000 1.277 15 G CA -0.014 45.149 45.100 0.106 0.000 0.799 15 G HN 0.256 nan 8.290 nan 0.000 0.613 16 Q N -0.624 119.236 119.800 0.099 0.000 2.096 16 Q HA -0.138 4.211 4.340 0.014 0.000 0.204 16 Q C 2.607 178.663 176.000 0.093 0.000 0.982 16 Q CA 2.745 58.605 55.803 0.094 0.000 0.850 16 Q CB -0.289 28.489 28.738 0.066 0.000 0.901 16 Q HN 0.780 nan 8.270 nan 0.000 0.422 17 T N 0.791 115.393 114.554 0.081 0.000 2.674 17 T HA -0.174 4.185 4.350 0.014 0.000 0.265 17 T C 1.665 176.408 174.700 0.072 0.000 1.039 17 T CA 1.621 63.762 62.100 0.069 0.000 1.150 17 T CB -0.212 68.690 68.868 0.056 0.000 0.864 17 T HN 0.340 nan 8.240 nan 0.000 0.427 18 K N 0.538 120.993 120.400 0.092 0.000 2.057 18 K HA -0.124 4.205 4.320 0.014 0.000 0.207 18 K C 2.274 178.949 176.600 0.125 0.000 1.049 18 K CA 1.559 57.900 56.287 0.089 0.000 0.931 18 K CB -0.317 32.240 32.500 0.094 0.000 0.714 18 K HN 0.223 nan 8.250 nan 0.000 0.440 19 T N 0.861 115.536 114.554 0.201 0.000 2.684 19 T HA -0.177 4.182 4.350 0.014 0.000 0.267 19 T C 1.932 176.656 174.700 0.039 0.000 1.036 19 T CA 1.529 63.742 62.100 0.188 0.000 1.148 19 T CB -0.430 68.581 68.868 0.240 0.000 0.863 19 T HN 0.448 nan 8.240 nan 0.000 0.436 20 A N 1.666 124.513 122.820 0.044 0.000 1.877 20 A HA -0.110 4.219 4.320 0.014 0.000 0.216 20 A C 2.203 179.773 177.584 -0.023 0.000 1.186 20 A CA 2.072 54.114 52.037 0.009 0.000 0.620 20 A CB -0.533 18.487 19.000 0.034 0.000 0.822 20 A HN 0.381 nan 8.150 nan 0.000 0.443 21 K N 0.475 120.871 120.400 -0.006 0.000 2.057 21 K HA -0.148 4.180 4.320 0.014 0.000 0.207 21 K C 1.223 177.802 176.600 -0.035 0.000 1.049 21 K CA 1.978 58.251 56.287 -0.024 0.000 0.931 21 K CB -0.519 31.978 32.500 -0.006 0.000 0.714 21 K HN 0.376 nan 8.250 nan 0.000 0.440 22 D N 0.058 120.441 120.400 -0.029 0.000 2.218 22 D HA -0.109 4.540 4.640 0.014 0.000 0.204 22 D C 1.433 177.691 176.300 -0.070 0.000 0.976 22 D CA 1.023 54.992 54.000 -0.051 0.000 0.853 22 D CB 0.119 40.885 40.800 -0.057 0.000 0.939 22 D HN 0.279 nan 8.370 nan 0.000 0.481 23 L N -1.037 120.138 121.223 -0.079 0.000 2.640 23 L HA 0.244 4.592 4.340 0.014 0.000 0.230 23 L C 1.180 178.010 176.870 -0.065 0.000 1.123 23 L CA 0.163 54.960 54.840 -0.072 0.000 0.900 23 L CB 0.151 42.160 42.059 -0.084 0.000 1.146 23 L HN 0.024 nan 8.230 nan 0.000 0.484 24 G N 1.759 110.512 108.800 -0.078 0.000 2.246 24 G HA2 -0.228 3.741 3.960 0.014 0.000 0.273 24 G HA3 -0.228 3.741 3.960 0.014 0.000 0.273 24 G C 0.056 174.858 174.900 -0.164 0.000 1.055 24 G CA 0.442 45.477 45.100 -0.109 0.000 0.851 24 G HN 0.297 nan 8.290 nan 0.000 0.500 25 V N -4.039 115.778 119.914 -0.160 0.000 3.126 25 V HA 0.871 5.000 4.120 0.014 0.000 0.314 25 V C 0.289 176.258 176.094 -0.207 0.000 1.138 25 V CA -2.503 59.685 62.300 -0.186 0.000 1.034 25 V CB 1.289 33.076 31.823 -0.060 0.000 1.075 25 V HN 0.256 nan 8.190 nan 0.000 0.442 26 Y N 1.153 121.457 120.300 0.006 0.000 2.336 26 Y HA 0.353 4.908 4.550 0.008 0.000 0.331 26 Y C -1.393 174.513 175.900 0.010 0.000 1.211 26 Y CA -1.156 56.949 58.100 0.008 0.000 1.346 26 Y CB 0.936 39.400 38.460 0.007 0.000 1.271 26 Y HN 0.457 nan 8.280 nan 0.000 0.538 27 P HA -0.253 nan 4.420 nan 0.000 0.216 27 P C 1.466 178.822 177.300 0.093 0.000 1.150 27 P CA 2.449 65.616 63.100 0.112 0.000 0.843 27 P CB 0.005 31.761 31.700 0.093 0.000 0.787 28 S N -1.451 114.308 115.700 0.098 0.000 2.400 28 S HA -0.155 4.324 4.470 0.014 0.000 0.232 28 S C 2.026 176.666 174.600 0.067 0.000 1.025 28 S CA 1.710 59.946 58.200 0.060 0.000 0.993 28 S CB -1.513 61.705 63.200 0.031 0.000 0.808 28 S HN 0.081 nan 8.310 nan 0.000 0.478 29 S N 1.878 117.635 115.700 0.096 0.000 2.368 29 S HA 0.046 4.525 4.470 0.014 0.000 0.225 29 S C 1.812 176.445 174.600 0.055 0.000 1.030 29 S CA 1.164 59.410 58.200 0.077 0.000 0.999 29 S CB -0.409 62.843 63.200 0.087 0.000 0.844 29 S HN 0.415 nan 8.310 nan 0.000 0.459 30 I N 2.618 123.220 120.570 0.053 0.000 2.142 30 I HA -0.134 4.044 4.170 0.014 0.000 0.240 30 I C 2.401 178.547 176.117 0.048 0.000 1.078 30 I CA 1.157 62.483 61.300 0.043 0.000 1.343 30 I CB -1.617 36.411 38.000 0.048 0.000 1.046 30 I HN 0.303 nan 8.210 nan 0.000 0.405 31 N N 1.221 119.951 118.700 0.051 0.000 2.069 31 N HA -0.224 4.525 4.740 0.014 0.000 0.191 31 N C 1.871 177.422 175.510 0.067 0.000 1.031 31 N CA 1.648 54.727 53.050 0.048 0.000 0.852 31 N CB -0.058 38.446 38.487 0.028 0.000 1.018 31 N HN 0.471 nan 8.380 nan 0.000 0.423 32 Q N -0.254 119.584 119.800 0.063 0.000 2.119 32 Q HA 0.021 4.370 4.340 0.014 0.000 0.201 32 Q C 2.084 178.142 176.000 0.096 0.000 0.972 32 Q CA 1.499 57.355 55.803 0.089 0.000 0.847 32 Q CB -0.127 28.650 28.738 0.064 0.000 0.903 32 Q HN 0.442 nan 8.270 nan 0.000 0.433 33 A N 0.768 123.624 122.820 0.061 0.000 1.930 33 A HA -0.142 4.187 4.320 0.014 0.000 0.217 33 A C 2.015 179.615 177.584 0.028 0.000 1.175 33 A CA 0.977 53.037 52.037 0.037 0.000 0.627 33 A CB -0.500 18.513 19.000 0.020 0.000 0.815 33 A HN 0.283 nan 8.150 nan 0.000 0.443 34 I N -1.383 119.211 120.570 0.040 0.000 2.202 34 I HA -0.252 3.926 4.170 0.014 0.000 0.242 34 I C 2.510 178.658 176.117 0.053 0.000 1.091 34 I CA 1.797 63.115 61.300 0.031 0.000 1.368 34 I CB -0.446 37.577 38.000 0.039 0.000 1.058 34 I HN 0.541 nan 8.210 nan 0.000 0.410 35 H N 1.242 120.310 119.070 -0.003 0.000 2.387 35 H HA -0.093 4.470 4.556 0.012 0.000 0.299 35 H C 2.049 177.376 175.328 -0.002 0.000 1.090 35 H CA 1.579 57.626 56.048 -0.001 0.000 1.332 35 H CB 0.053 29.816 29.762 0.002 0.000 1.386 35 H HN 0.301 nan 8.280 nan 0.000 0.516 36 A N -0.392 122.398 122.820 -0.050 0.000 2.168 36 A HA 0.198 4.526 4.320 0.014 0.000 0.215 36 A C 2.004 179.538 177.584 -0.083 0.000 1.152 36 A CA 0.928 52.914 52.037 -0.085 0.000 0.716 36 A CB -0.925 18.072 19.000 -0.005 0.000 0.794 36 A HN 0.793 nan 8.150 nan 0.000 0.465 37 G N -0.470 108.287 108.800 -0.072 0.000 2.198 37 G HA2 -0.292 3.676 3.960 0.014 0.000 0.260 37 G HA3 -0.292 3.676 3.960 0.014 0.000 0.260 37 G C 0.217 175.093 174.900 -0.040 0.000 1.025 37 G CA 0.356 45.420 45.100 -0.059 0.000 0.769 37 G HN 0.690 nan 8.290 nan 0.000 0.507 38 R N -0.254 120.228 120.500 -0.031 0.000 2.643 38 R HA 0.254 4.603 4.340 0.014 0.000 0.270 38 R C 0.360 176.639 176.300 -0.034 0.000 1.061 38 R CA -0.052 56.039 56.100 -0.015 0.000 1.107 38 R CB 0.418 30.716 30.300 -0.003 0.000 0.999 38 R HN -0.027 nan 8.270 nan 0.000 0.460 39 K N 4.001 124.407 120.400 0.010 0.000 2.307 39 K HA 0.225 4.554 4.320 0.014 0.000 0.240 39 K C -0.218 176.423 176.600 0.069 0.000 1.214 39 K CA 0.210 56.522 56.287 0.042 0.000 1.149 39 K CB -0.279 32.317 32.500 0.161 0.000 1.668 39 K HN 0.438 nan 8.250 nan 0.000 0.314 40 I N 1.709 122.193 120.570 -0.142 0.000 2.441 40 I HA 0.402 4.581 4.170 0.014 0.000 0.295 40 I C -0.496 175.401 176.117 -0.367 0.000 0.994 40 I CA -0.967 60.283 61.300 -0.084 0.000 1.144 40 I CB 0.974 38.934 38.000 -0.066 0.000 1.314 40 I HN 0.093 nan 8.210 nan 0.000 0.445 41 F N 5.956 125.896 119.950 -0.017 0.000 2.540 41 F HA 0.533 5.068 4.527 0.012 0.000 0.317 41 F C -0.610 175.136 175.800 -0.091 0.000 1.104 41 F CA -0.736 57.245 58.000 -0.031 0.000 0.913 41 F CB 1.632 40.620 39.000 -0.020 0.000 1.170 41 F HN 0.092 nan 8.300 nan 0.000 0.450 42 L N 2.215 123.450 121.223 0.021 0.000 2.317 42 L HA 0.607 4.955 4.340 0.014 0.000 0.281 42 L C 0.036 176.821 176.870 -0.142 0.000 1.024 42 L CA -0.196 54.552 54.840 -0.153 0.000 0.810 42 L CB 1.898 43.750 42.059 -0.344 0.000 1.240 42 L HN 0.557 nan 8.230 nan 0.000 0.427 43 T N 4.407 118.722 114.554 -0.398 0.000 2.794 43 T HA 0.628 4.986 4.350 0.014 0.000 0.280 43 T C -0.038 174.487 174.700 -0.291 0.000 0.987 43 T CA -0.179 61.666 62.100 -0.424 0.000 0.993 43 T CB 0.623 68.942 68.868 -0.915 0.000 0.939 43 T HN 0.252 nan 8.240 nan 0.000 0.449 44 I N 4.107 124.631 120.570 -0.077 0.000 2.328 44 I HA 0.300 4.478 4.170 0.014 0.000 0.287 44 I C 0.311 176.434 176.117 0.011 0.000 1.012 44 I CA -0.932 60.367 61.300 -0.001 0.000 1.195 44 I CB 0.917 38.966 38.000 0.081 0.000 1.350 44 I HN 0.459 nan 8.210 nan 0.000 0.464 45 N N 3.693 122.414 118.700 0.034 0.000 2.424 45 N HA 0.217 4.966 4.740 0.014 0.000 0.257 45 N C 1.043 176.580 175.510 0.044 0.000 1.250 45 N CA -0.107 52.981 53.050 0.062 0.000 0.946 45 N CB 1.322 39.871 38.487 0.103 0.000 1.175 45 N HN 0.712 nan 8.380 nan 0.000 0.477 46 A N 0.536 123.381 122.820 0.042 0.000 2.019 46 A HA -0.188 4.141 4.320 0.014 0.000 0.219 46 A C 1.209 178.809 177.584 0.026 0.000 1.164 46 A CA 1.756 53.812 52.037 0.032 0.000 0.644 46 A CB -0.406 18.611 19.000 0.028 0.000 0.805 46 A HN 0.775 nan 8.150 nan 0.000 0.449 47 D N -2.201 118.216 120.400 0.028 0.000 2.349 47 D HA 0.257 4.906 4.640 0.014 0.000 0.224 47 D C 1.185 177.495 176.300 0.017 0.000 1.029 47 D CA 1.008 55.021 54.000 0.021 0.000 0.879 47 D CB -0.536 40.276 40.800 0.021 0.000 0.906 47 D HN 0.757 nan 8.370 nan 0.000 0.528 48 G N 0.106 108.917 108.800 0.018 0.000 2.195 48 G HA2 -0.293 3.675 3.960 0.014 0.000 0.246 48 G HA3 -0.293 3.675 3.960 0.014 0.000 0.246 48 G C 0.424 175.328 174.900 0.008 0.000 0.984 48 G CA 0.354 45.458 45.100 0.006 0.000 0.633 48 G HN 0.856 nan 8.290 nan 0.000 0.525 49 S N -0.532 115.185 115.700 0.029 0.000 2.572 49 S HA 0.606 5.085 4.470 0.014 0.000 0.279 49 S C 0.041 174.674 174.600 0.055 0.000 1.341 49 S CA 0.158 58.385 58.200 0.045 0.000 1.043 49 S CB 2.368 65.609 63.200 0.067 0.000 0.887 49 S HN 1.210 nan 8.310 nan 0.000 0.516 50 V N 3.738 123.678 119.914 0.044 0.000 2.638 50 V HA 0.654 4.783 4.120 0.014 0.000 0.306 50 V C -0.887 175.235 176.094 0.047 0.000 1.052 50 V CA -0.849 61.438 62.300 -0.023 0.000 0.885 50 V CB 1.080 32.848 31.823 -0.092 0.000 0.999 50 V HN 1.014 nan 8.190 nan 0.000 0.424 51 Y N 2.222 122.482 120.300 -0.066 0.000 2.615 51 Y HA 0.978 5.535 4.550 0.012 0.000 0.341 51 Y C -0.418 175.444 175.900 -0.063 0.000 1.089 51 Y CA -1.249 56.814 58.100 -0.062 0.000 1.049 51 Y CB 1.763 40.203 38.460 -0.034 0.000 1.296 51 Y HN 0.772 nan 8.280 nan 0.000 0.470 52 A N 1.144 124.028 122.820 0.105 0.000 2.413 52 A HA 0.831 5.160 4.320 0.014 0.000 0.307 52 A C -1.330 176.344 177.584 0.151 0.000 1.087 52 A CA -0.864 51.193 52.037 0.033 0.000 0.750 52 A CB 1.745 20.727 19.000 -0.030 0.000 1.296 52 A HN 0.829 nan 8.150 nan 0.000 0.423 53 E N 0.074 120.357 120.200 0.139 0.000 2.367 53 E HA 0.469 4.827 4.350 0.014 0.000 0.273 53 E C -1.360 175.340 176.600 0.166 0.000 0.903 53 E CA -0.601 55.893 56.400 0.157 0.000 0.764 53 E CB 2.675 32.480 29.700 0.175 0.000 1.252 53 E HN 0.683 nan 8.360 nan 0.000 0.446 54 E N 1.522 121.804 120.200 0.135 0.000 2.199 54 E HA 0.389 4.748 4.350 0.014 0.000 0.269 54 E C -1.363 175.315 176.600 0.131 0.000 0.899 54 E CA -0.769 55.714 56.400 0.139 0.000 0.772 54 E CB 1.661 31.414 29.700 0.089 0.000 1.155 54 E HN 0.166 nan 8.360 nan 0.000 0.408 55 V N 4.720 124.729 119.914 0.158 0.000 2.407 55 V HA 0.404 4.532 4.120 0.014 0.000 0.278 55 V C -0.055 176.098 176.094 0.098 0.000 1.037 55 V CA -0.347 62.022 62.300 0.114 0.000 0.900 55 V CB 1.115 33.008 31.823 0.116 0.000 0.983 55 V HN 0.620 nan 8.190 nan 0.000 0.459 56 K N 3.874 124.325 120.400 0.084 0.000 2.477 56 K HA 0.588 4.917 4.320 0.014 0.000 0.255 56 K C -2.668 173.987 176.600 0.092 0.000 0.952 56 K CA -1.703 54.633 56.287 0.081 0.000 0.826 56 K CB 2.127 34.675 32.500 0.080 0.000 1.331 56 K HN 0.437 nan 8.250 nan 0.000 0.437 57 P HA 0.063 nan 4.420 nan 0.000 0.268 57 P C -1.194 176.193 177.300 0.145 0.000 1.208 57 P CA -0.083 63.071 63.100 0.090 0.000 0.777 57 P CB 0.265 31.992 31.700 0.045 0.000 0.875 58 F N 2.730 122.685 119.950 0.008 0.000 2.518 58 F HA 0.470 5.004 4.527 0.011 0.000 0.323 58 F C -2.094 173.709 175.800 0.005 0.000 1.129 58 F CA -2.196 55.808 58.000 0.006 0.000 0.920 58 F CB 0.933 39.936 39.000 0.005 0.000 1.160 58 F HN 0.270 nan 8.300 nan 0.000 0.440 59 P HA 0.251 nan 4.420 nan 0.000 0.274 59 P C -0.310 176.833 177.300 -0.261 0.000 1.256 59 P CA -0.393 62.233 63.100 -0.790 0.000 0.795 59 P CB 1.150 32.448 31.700 -0.669 0.000 1.038 60 S N 0.000 115.603 115.700 -0.162 0.000 2.498 60 S HA 0.000 4.479 4.470 0.014 0.000 0.327 60 S CA 0.000 58.161 58.200 -0.066 0.000 1.107 60 S CB 0.000 63.184 63.200 -0.028 0.000 0.593 60 S HN 0.000 nan 8.310 nan 0.000 0.517