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 5cro_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEQRITLKDY AMRFGQTKTA KDLGVYQSAI NKAIHAGRKI FLTINADGSV DATA SEQUENCE YAEEVKPFPS N 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 0.000 176.311 176.300 0.018 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.609 32.600 0.016 0.000 1.302 2 E N 3.204 123.415 120.200 0.017 0.000 2.249 2 E HA 0.594 4.942 4.350 -0.003 0.000 0.263 2 E C -1.288 175.317 176.600 0.009 0.000 0.950 2 E CA -0.586 55.820 56.400 0.011 0.000 0.827 2 E CB 1.313 31.017 29.700 0.005 0.000 1.220 2 E HN 0.783 nan 8.360 nan 0.000 0.411 3 Q N 0.331 120.135 119.800 0.006 0.000 2.222 3 Q HA 0.463 4.801 4.340 -0.003 0.000 0.252 3 Q C -0.561 175.445 176.000 0.010 0.000 0.926 3 Q CA -0.653 55.164 55.803 0.023 0.000 0.899 3 Q CB 1.773 30.539 28.738 0.047 0.000 1.250 3 Q HN 0.493 nan 8.270 nan 0.000 0.441 4 R N 2.665 123.193 120.500 0.047 0.000 2.510 4 R HA 0.437 4.775 4.340 -0.003 0.000 0.294 4 R C -1.671 174.718 176.300 0.148 0.000 1.056 4 R CA -0.376 55.768 56.100 0.073 0.000 0.918 4 R CB 0.782 31.112 30.300 0.050 0.000 1.187 4 R HN 0.426 nan 8.270 nan 0.000 0.437 5 I N 2.760 123.420 120.570 0.150 0.000 2.689 5 I HA 0.322 4.491 4.170 -0.003 0.000 0.299 5 I C 0.679 176.791 176.117 -0.009 0.000 1.059 5 I CA -0.906 60.468 61.300 0.123 0.000 1.055 5 I CB 1.647 39.762 38.000 0.192 0.000 1.243 5 I HN 0.794 nan 8.210 nan 0.000 0.425 6 T N 1.041 115.508 114.554 -0.145 0.000 2.900 6 T HA 0.204 4.552 4.350 -0.003 0.000 0.307 6 T C 1.130 175.739 174.700 -0.152 0.000 1.065 6 T CA -0.388 61.486 62.100 -0.375 0.000 1.105 6 T CB 0.975 69.650 68.868 -0.321 0.000 0.979 6 T HN 0.570 nan 8.240 nan 0.000 0.544 7 L N 1.402 122.510 121.223 -0.192 0.000 2.083 7 L HA 0.024 4.363 4.340 -0.003 0.000 0.209 7 L C 2.649 179.537 176.870 0.030 0.000 1.083 7 L CA 2.015 56.813 54.840 -0.069 0.000 0.752 7 L CB -0.809 41.198 42.059 -0.087 0.000 0.899 7 L HN 0.940 nan 8.230 nan 0.000 0.433 8 K N -0.772 119.617 120.400 -0.018 0.000 2.057 8 K HA -0.210 4.108 4.320 -0.003 0.000 0.207 8 K C 1.574 178.201 176.600 0.044 0.000 1.049 8 K CA 2.009 58.305 56.287 0.014 0.000 0.931 8 K CB -0.349 32.141 32.500 -0.017 0.000 0.714 8 K HN 0.388 nan 8.250 nan 0.000 0.440 9 D N -0.392 120.031 120.400 0.038 0.000 2.183 9 D HA -0.134 4.505 4.640 -0.003 0.000 0.203 9 D C 1.713 178.082 176.300 0.115 0.000 0.969 9 D CA 0.795 54.825 54.000 0.050 0.000 0.842 9 D CB -0.223 40.594 40.800 0.029 0.000 0.957 9 D HN 0.291 nan 8.370 nan 0.000 0.484 10 Y N 1.937 122.267 120.300 0.050 0.000 2.145 10 Y HA -0.184 4.364 4.550 -0.002 0.000 0.286 10 Y C 2.398 178.428 175.900 0.216 0.000 1.145 10 Y CA 1.816 60.023 58.100 0.179 0.000 1.148 10 Y CB -0.236 38.305 38.460 0.136 0.000 0.981 10 Y HN -0.053 nan 8.280 nan 0.000 0.507 11 A N -0.369 122.658 122.820 0.346 0.000 1.972 11 A HA -0.240 4.078 4.320 -0.003 0.000 0.219 11 A C 2.174 179.815 177.584 0.095 0.000 1.169 11 A CA 1.908 54.085 52.037 0.233 0.000 0.635 11 A CB -0.818 18.282 19.000 0.167 0.000 0.810 11 A HN 0.567 nan 8.150 nan 0.000 0.446 12 M N -0.263 119.366 119.600 0.048 0.000 2.065 12 M HA -0.147 4.332 4.480 -0.003 0.000 0.259 12 M C 2.157 178.392 176.300 -0.109 0.000 1.069 12 M CA 2.170 57.457 55.300 -0.021 0.000 1.110 12 M CB -0.527 32.055 32.600 -0.031 0.000 1.328 12 M HN 0.520 nan 8.290 nan 0.000 0.405 13 R N -1.518 118.854 120.500 -0.212 0.000 2.073 13 R HA -0.102 4.236 4.340 -0.003 0.000 0.229 13 R C 1.257 177.137 176.300 -0.701 0.000 1.120 13 R CA 1.599 57.392 56.100 -0.512 0.000 0.967 13 R CB -0.132 29.750 30.300 -0.696 0.000 0.862 13 R HN 0.405 nan 8.270 nan 0.000 0.436 14 F N -0.382 119.441 119.950 -0.213 0.000 2.724 14 F HA 0.409 4.935 4.527 -0.002 0.000 0.306 14 F C 0.822 176.581 175.800 -0.068 0.000 1.100 14 F CA 0.414 58.306 58.000 -0.180 0.000 1.255 14 F CB 1.067 39.889 39.000 -0.297 0.000 1.072 14 F HN 0.265 nan 8.300 nan 0.000 0.589 15 G N 0.866 109.736 108.800 0.117 0.000 2.712 15 G HA2 -0.197 3.761 3.960 -0.003 0.000 0.686 15 G HA3 -0.197 3.761 3.960 -0.003 0.000 0.686 15 G C 0.285 175.267 174.900 0.136 0.000 1.321 15 G CA -0.397 44.763 45.100 0.099 0.000 0.813 15 G HN 0.156 nan 8.290 nan 0.000 0.599 16 Q N -0.088 119.771 119.800 0.098 0.000 2.077 16 Q HA -0.223 4.115 4.340 -0.003 0.000 0.206 16 Q C 3.015 179.070 176.000 0.093 0.000 0.989 16 Q CA 2.952 58.810 55.803 0.091 0.000 0.853 16 Q CB -0.499 28.274 28.738 0.058 0.000 0.907 16 Q HN 0.999 nan 8.270 nan 0.000 0.418 17 T N 0.495 115.097 114.554 0.080 0.000 2.580 17 T HA -0.241 4.107 4.350 -0.003 0.000 0.265 17 T C 1.803 176.551 174.700 0.080 0.000 1.063 17 T CA 1.547 63.689 62.100 0.071 0.000 1.170 17 T CB -0.371 68.532 68.868 0.058 0.000 0.863 17 T HN 0.206 nan 8.240 nan 0.000 0.418 18 K N 0.846 121.304 120.400 0.097 0.000 2.032 18 K HA -0.154 4.165 4.320 -0.003 0.000 0.209 18 K C 2.552 179.220 176.600 0.113 0.000 1.048 18 K CA 1.801 58.141 56.287 0.088 0.000 0.927 18 K CB -0.635 31.916 32.500 0.085 0.000 0.712 18 K HN 0.436 nan 8.250 nan 0.000 0.441 19 T N 0.897 115.563 114.554 0.186 0.000 2.597 19 T HA -0.231 4.117 4.350 -0.003 0.000 0.267 19 T C 1.913 176.658 174.700 0.074 0.000 1.053 19 T CA 1.773 63.996 62.100 0.205 0.000 1.165 19 T CB -0.484 68.542 68.868 0.264 0.000 0.863 19 T HN 0.430 nan 8.240 nan 0.000 0.427 20 A N 1.618 124.480 122.820 0.070 0.000 1.933 20 A HA -0.133 4.186 4.320 -0.003 0.000 0.218 20 A C 2.257 179.862 177.584 0.034 0.000 1.175 20 A CA 1.792 53.857 52.037 0.047 0.000 0.628 20 A CB -0.534 18.508 19.000 0.070 0.000 0.814 20 A HN 0.399 nan 8.150 nan 0.000 0.444 21 K N 0.016 120.443 120.400 0.044 0.000 2.001 21 K HA -0.192 4.127 4.320 -0.003 0.000 0.208 21 K C 1.124 177.729 176.600 0.009 0.000 1.048 21 K CA 1.896 58.202 56.287 0.030 0.000 0.932 21 K CB -0.478 32.043 32.500 0.035 0.000 0.715 21 K HN 0.337 nan 8.250 nan 0.000 0.437 22 D N 0.894 121.297 120.400 0.005 0.000 2.263 22 D HA -0.117 4.522 4.640 -0.003 0.000 0.208 22 D C 1.657 177.931 176.300 -0.043 0.000 0.971 22 D CA 0.768 54.755 54.000 -0.022 0.000 0.867 22 D CB 0.059 40.842 40.800 -0.028 0.000 0.929 22 D HN 0.274 nan 8.370 nan 0.000 0.492 23 L N -0.988 120.209 121.223 -0.044 0.000 2.640 23 L HA 0.230 4.568 4.340 -0.003 0.000 0.230 23 L C 1.123 177.969 176.870 -0.041 0.000 1.123 23 L CA 0.138 54.946 54.840 -0.052 0.000 0.900 23 L CB 0.162 42.181 42.059 -0.067 0.000 1.146 23 L HN 0.076 nan 8.230 nan 0.000 0.484 24 G N 1.538 110.318 108.800 -0.034 0.000 2.246 24 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.273 24 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.273 24 G C 0.032 174.879 174.900 -0.088 0.000 1.055 24 G CA 0.432 45.503 45.100 -0.048 0.000 0.851 24 G HN 0.291 nan 8.290 nan 0.000 0.500 25 V N -4.461 115.413 119.914 -0.067 0.000 3.119 25 V HA 0.904 5.023 4.120 -0.003 0.000 0.311 25 V C 0.027 176.118 176.094 -0.006 0.000 1.259 25 V CA -2.364 59.864 62.300 -0.120 0.000 1.067 25 V CB 1.236 33.014 31.823 -0.075 0.000 1.123 25 V HN 0.295 nan 8.190 nan 0.000 0.463 26 Y N 0.764 121.060 120.300 -0.008 0.000 2.304 26 Y HA 0.398 4.947 4.550 -0.002 0.000 0.328 26 Y C 1.687 177.580 175.900 -0.012 0.000 1.123 26 Y CA -0.442 57.653 58.100 -0.008 0.000 1.218 26 Y CB 1.084 39.538 38.460 -0.010 0.000 1.207 26 Y HN 0.783 nan 8.280 nan 0.000 0.495 27 Q N 1.240 121.140 119.800 0.166 0.000 2.152 27 Q HA -0.195 4.144 4.340 -0.003 0.000 0.206 27 Q C 1.875 177.899 176.000 0.040 0.000 0.985 27 Q CA 2.165 58.015 55.803 0.078 0.000 0.863 27 Q CB 0.193 28.960 28.738 0.049 0.000 0.904 27 Q HN 0.928 nan 8.270 nan 0.000 0.422 28 S N 0.424 116.150 115.700 0.042 0.000 2.383 28 S HA -0.195 4.273 4.470 -0.003 0.000 0.229 28 S C 2.081 176.677 174.600 -0.006 0.000 1.030 28 S CA 1.064 59.263 58.200 -0.002 0.000 1.002 28 S CB -0.501 62.703 63.200 0.006 0.000 0.829 28 S HN 0.475 nan 8.310 nan 0.000 0.467 29 A N 2.419 125.270 122.820 0.052 0.000 1.883 29 A HA -0.040 4.278 4.320 -0.003 0.000 0.217 29 A C 2.211 179.791 177.584 -0.008 0.000 1.186 29 A CA 1.569 53.624 52.037 0.030 0.000 0.624 29 A CB -0.732 18.299 19.000 0.052 0.000 0.822 29 A HN 0.461 nan 8.150 nan 0.000 0.444 30 I N 0.169 120.737 120.570 -0.004 0.000 2.142 30 I HA -0.224 3.944 4.170 -0.003 0.000 0.240 30 I C 2.312 178.394 176.117 -0.057 0.000 1.078 30 I CA 1.970 63.262 61.300 -0.014 0.000 1.343 30 I CB -1.727 36.280 38.000 0.011 0.000 1.046 30 I HN 0.417 nan 8.210 nan 0.000 0.405 31 N N 1.486 120.132 118.700 -0.091 0.000 2.037 31 N HA -0.246 4.492 4.740 -0.003 0.000 0.196 31 N C 1.758 177.029 175.510 -0.399 0.000 1.034 31 N CA 1.896 54.807 53.050 -0.232 0.000 0.861 31 N CB -0.086 38.267 38.487 -0.224 0.000 1.039 31 N HN 0.305 nan 8.380 nan 0.000 0.427 32 K N -0.347 119.904 120.400 -0.248 0.000 2.097 32 K HA 0.016 4.334 4.320 -0.003 0.000 0.205 32 K C 2.091 178.658 176.600 -0.056 0.000 1.050 32 K CA 1.082 57.265 56.287 -0.173 0.000 0.938 32 K CB -0.230 32.230 32.500 -0.066 0.000 0.718 32 K HN 0.256 nan 8.250 nan 0.000 0.442 33 A N 1.424 124.220 122.820 -0.040 0.000 1.917 33 A HA -0.195 4.124 4.320 -0.003 0.000 0.219 33 A C 2.133 179.729 177.584 0.019 0.000 1.182 33 A CA 1.533 53.569 52.037 -0.002 0.000 0.633 33 A CB -0.574 18.422 19.000 -0.007 0.000 0.819 33 A HN 0.191 nan 8.150 nan 0.000 0.448 34 I N -1.783 118.796 120.570 0.015 0.000 2.333 34 I HA -0.153 4.016 4.170 -0.003 0.000 0.246 34 I C 2.252 178.460 176.117 0.152 0.000 1.106 34 I CA 0.969 62.307 61.300 0.064 0.000 1.411 34 I CB -0.370 37.675 38.000 0.075 0.000 1.082 34 I HN 0.316 nan 8.210 nan 0.000 0.420 35 H N 0.579 119.654 119.070 0.009 0.000 2.457 35 H HA -0.034 4.521 4.556 -0.002 0.000 0.297 35 H C 2.049 177.382 175.328 0.008 0.000 1.092 35 H CA 1.033 57.086 56.048 0.008 0.000 1.309 35 H CB -0.300 29.468 29.762 0.010 0.000 1.382 35 H HN 0.334 nan 8.280 nan 0.000 0.535 36 A N -0.359 122.547 122.820 0.144 0.000 2.251 36 A HA 0.352 4.670 4.320 -0.003 0.000 0.209 36 A C 1.763 179.380 177.584 0.056 0.000 1.187 36 A CA 0.686 52.773 52.037 0.084 0.000 0.823 36 A CB -0.380 18.656 19.000 0.060 0.000 0.846 36 A HN 0.447 nan 8.150 nan 0.000 0.486 37 G N 0.038 108.870 108.800 0.053 0.000 2.295 37 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.287 37 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.287 37 G C 0.156 175.070 174.900 0.025 0.000 1.055 37 G CA 0.272 45.391 45.100 0.031 0.000 0.922 37 G HN 0.600 nan 8.290 nan 0.000 0.503 38 R N -0.693 119.821 120.500 0.023 0.000 2.543 38 R HA 0.240 4.578 4.340 -0.003 0.000 0.277 38 R C 0.251 176.563 176.300 0.019 0.000 1.074 38 R CA -0.466 55.650 56.100 0.027 0.000 1.076 38 R CB 0.385 30.702 30.300 0.028 0.000 0.993 38 R HN -0.043 nan 8.270 nan 0.000 0.459 39 K N 3.516 123.947 120.400 0.052 0.000 2.054 39 K HA 0.180 4.498 4.320 -0.003 0.000 0.242 39 K C -0.278 176.385 176.600 0.106 0.000 1.157 39 K CA 0.367 56.702 56.287 0.081 0.000 1.079 39 K CB -0.460 32.137 32.500 0.162 0.000 1.331 39 K HN 0.377 nan 8.250 nan 0.000 0.317 40 I N 2.574 123.117 120.570 -0.045 0.000 2.441 40 I HA 0.381 4.549 4.170 -0.003 0.000 0.295 40 I C -0.396 175.580 176.117 -0.236 0.000 0.994 40 I CA -1.042 60.249 61.300 -0.015 0.000 1.144 40 I CB 1.137 39.125 38.000 -0.019 0.000 1.314 40 I HN 0.132 nan 8.210 nan 0.000 0.445 41 F N 5.525 125.465 119.950 -0.017 0.000 2.495 41 F HA 0.508 5.033 4.527 -0.003 0.000 0.327 41 F C -0.423 175.315 175.800 -0.103 0.000 1.103 41 F CA -0.705 57.270 58.000 -0.042 0.000 0.949 41 F CB 1.662 40.644 39.000 -0.029 0.000 1.142 41 F HN 0.124 nan 8.300 nan 0.000 0.457 42 L N 2.405 123.615 121.223 -0.021 0.000 2.295 42 L HA 0.514 4.852 4.340 -0.003 0.000 0.285 42 L C 0.068 176.819 176.870 -0.198 0.000 1.035 42 L CA -0.089 54.644 54.840 -0.179 0.000 0.806 42 L CB 1.700 43.537 42.059 -0.371 0.000 1.214 42 L HN 0.543 nan 8.230 nan 0.000 0.426 43 T N 4.865 119.150 114.554 -0.448 0.000 2.749 43 T HA 0.607 4.956 4.350 -0.003 0.000 0.287 43 T C -0.031 174.419 174.700 -0.417 0.000 0.970 43 T CA -0.111 61.662 62.100 -0.546 0.000 0.980 43 T CB 0.252 68.440 68.868 -1.132 0.000 0.924 43 T HN 0.239 nan 8.240 nan 0.000 0.456 44 I N 4.278 124.736 120.570 -0.186 0.000 2.355 44 I HA 0.330 4.498 4.170 -0.003 0.000 0.288 44 I C 0.294 176.383 176.117 -0.046 0.000 0.999 44 I CA -0.898 60.349 61.300 -0.088 0.000 1.163 44 I CB 1.093 39.093 38.000 0.001 0.000 1.316 44 I HN 0.449 nan 8.210 nan 0.000 0.454 45 N N 3.710 122.396 118.700 -0.023 0.000 2.463 45 N HA 0.309 5.048 4.740 -0.003 0.000 0.270 45 N C 1.095 176.616 175.510 0.017 0.000 1.205 45 N CA -0.119 52.938 53.050 0.013 0.000 0.974 45 N CB 1.538 40.052 38.487 0.045 0.000 1.197 45 N HN 0.727 nan 8.380 nan 0.000 0.504 46 A N 1.212 124.046 122.820 0.022 0.000 1.909 46 A HA -0.257 4.061 4.320 -0.003 0.000 0.221 46 A C 1.161 178.757 177.584 0.019 0.000 1.223 46 A CA 2.353 54.403 52.037 0.021 0.000 0.658 46 A CB -0.726 18.287 19.000 0.021 0.000 0.831 46 A HN 0.830 nan 8.150 nan 0.000 0.462 47 D N -1.094 119.317 120.400 0.019 0.000 2.338 47 D HA 0.228 4.866 4.640 -0.003 0.000 0.239 47 D C 1.111 177.419 176.300 0.013 0.000 1.095 47 D CA 0.836 54.845 54.000 0.016 0.000 0.888 47 D CB -1.235 39.576 40.800 0.018 0.000 0.899 47 D HN 0.999 nan 8.370 nan 0.000 0.525 48 G N 0.875 109.683 108.800 0.013 0.000 2.258 48 G HA2 -0.307 3.651 3.960 -0.003 0.000 0.274 48 G HA3 -0.307 3.651 3.960 -0.003 0.000 0.274 48 G C 0.340 175.240 174.900 -0.001 0.000 1.021 48 G CA 0.728 45.831 45.100 0.006 0.000 0.798 48 G HN 0.765 nan 8.290 nan 0.000 0.507 49 S N -1.671 114.033 115.700 0.007 0.000 2.646 49 S HA 0.791 5.259 4.470 -0.003 0.000 0.276 49 S C -0.127 174.471 174.600 -0.004 0.000 1.222 49 S CA -0.455 57.751 58.200 0.009 0.000 1.014 49 S CB 2.947 66.165 63.200 0.030 0.000 0.991 49 S HN 0.941 nan 8.310 nan 0.000 0.533 50 V N 3.058 122.964 119.914 -0.014 0.000 2.588 50 V HA 0.564 4.683 4.120 -0.003 0.000 0.304 50 V C -1.027 175.068 176.094 0.002 0.000 1.042 50 V CA -0.813 61.448 62.300 -0.064 0.000 0.877 50 V CB 1.075 32.817 31.823 -0.135 0.000 0.996 50 V HN 0.969 nan 8.190 nan 0.000 0.425 51 Y N 2.800 123.054 120.300 -0.076 0.000 2.562 51 Y HA 0.961 5.510 4.550 -0.002 0.000 0.343 51 Y C -0.299 175.559 175.900 -0.070 0.000 1.025 51 Y CA -1.417 56.643 58.100 -0.066 0.000 1.082 51 Y CB 1.848 40.283 38.460 -0.042 0.000 1.264 51 Y HN 0.737 nan 8.280 nan 0.000 0.478 52 A N 2.398 125.305 122.820 0.145 0.000 2.374 52 A HA 0.823 5.141 4.320 -0.003 0.000 0.317 52 A C -1.295 176.394 177.584 0.174 0.000 1.094 52 A CA -0.886 51.196 52.037 0.076 0.000 0.765 52 A CB 1.279 20.279 19.000 0.001 0.000 1.268 52 A HN 0.855 nan 8.150 nan 0.000 0.438 53 E N 0.658 120.960 120.200 0.169 0.000 2.383 53 E HA 0.434 4.782 4.350 -0.003 0.000 0.275 53 E C -1.282 175.417 176.600 0.164 0.000 0.918 53 E CA -0.780 55.716 56.400 0.160 0.000 0.764 53 E CB 2.345 32.150 29.700 0.174 0.000 1.252 53 E HN 0.699 nan 8.360 nan 0.000 0.449 54 E N 1.700 121.974 120.200 0.123 0.000 2.156 54 E HA 0.387 4.735 4.350 -0.003 0.000 0.279 54 E C -1.447 175.229 176.600 0.127 0.000 0.965 54 E CA -0.613 55.866 56.400 0.132 0.000 0.789 54 E CB 1.362 31.114 29.700 0.086 0.000 1.098 54 E HN 0.195 nan 8.360 nan 0.000 0.397 55 V N 5.070 125.086 119.914 0.170 0.000 2.581 55 V HA 0.484 4.602 4.120 -0.003 0.000 0.303 55 V C -0.576 175.577 176.094 0.100 0.000 1.041 55 V CA -0.554 61.804 62.300 0.097 0.000 0.907 55 V CB 1.742 33.587 31.823 0.035 0.000 0.994 55 V HN 0.773 nan 8.190 nan 0.000 0.442 56 K N 4.197 124.641 120.400 0.074 0.000 2.480 56 K HA 0.815 5.133 4.320 -0.003 0.000 0.258 56 K C -3.005 173.650 176.600 0.091 0.000 0.990 56 K CA -1.819 54.518 56.287 0.083 0.000 0.857 56 K CB 1.225 33.775 32.500 0.084 0.000 1.384 56 K HN 0.356 nan 8.250 nan 0.000 0.446 57 P HA 0.369 nan 4.420 nan 0.000 0.278 57 P C -1.610 175.788 177.300 0.164 0.000 1.258 57 P CA -0.525 62.637 63.100 0.103 0.000 0.811 57 P CB 0.380 32.112 31.700 0.053 0.000 1.063 58 F N 1.586 121.536 119.950 -0.000 0.000 2.574 58 F HA 0.480 5.005 4.527 -0.002 0.000 0.313 58 F C -2.336 173.463 175.800 -0.002 0.000 1.130 58 F CA -1.888 56.111 58.000 -0.001 0.000 0.936 58 F CB 1.231 40.228 39.000 -0.004 0.000 1.219 58 F HN 0.263 nan 8.300 nan 0.000 0.445 59 P HA 0.393 nan 4.420 nan 0.000 0.276 59 P C -0.528 176.529 177.300 -0.404 0.000 1.261 59 P CA -0.402 61.986 63.100 -1.186 0.000 0.800 59 P CB 1.245 32.445 31.700 -0.834 0.000 1.066 60 S N 0.013 115.555 115.700 -0.264 0.000 2.229 60 S HA 0.377 4.845 4.470 -0.003 0.000 0.221 60 S C 0.824 175.365 174.600 -0.100 0.000 1.316 60 S CA 0.024 58.161 58.200 -0.106 0.000 1.002 60 S CB -1.158 62.018 63.200 -0.040 0.000 0.854 60 S HN 1.006 nan 8.310 nan 0.000 0.451 61 N N 0.000 118.665 118.700 -0.059 0.000 1.763 61 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 61 N CA 0.000 53.020 53.050 -0.049 0.000 0.885 61 N CB 0.000 nan 38.487 nan 0.000 1.341 61 N HN 0.000 nan 8.380 nan 0.000 0.667