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_C 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 0.000 176.315 176.300 0.025 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 E N 4.287 124.502 120.200 0.025 0.000 2.280 2 E HA 0.481 4.831 4.350 0.000 0.000 0.264 2 E C -1.279 175.333 176.600 0.020 0.000 1.064 2 E CA -0.394 56.019 56.400 0.023 0.000 0.900 2 E CB 1.124 30.837 29.700 0.022 0.000 1.123 2 E HN 0.833 nan 8.360 nan 0.000 0.418 3 Q N 0.641 120.456 119.800 0.024 0.000 2.193 3 Q HA 0.495 4.835 4.340 0.000 0.000 0.246 3 Q C -0.358 175.660 176.000 0.030 0.000 0.959 3 Q CA -0.680 55.147 55.803 0.040 0.000 0.904 3 Q CB 1.730 30.509 28.738 0.068 0.000 1.238 3 Q HN 0.480 nan 8.270 nan 0.000 0.469 4 R N 1.392 121.929 120.500 0.062 0.000 2.508 4 R HA 0.396 4.736 4.340 0.000 0.000 0.283 4 R C -1.834 174.568 176.300 0.169 0.000 1.120 4 R CA -0.317 55.834 56.100 0.084 0.000 0.958 4 R CB 0.849 31.175 30.300 0.043 0.000 1.215 4 R HN 0.465 nan 8.270 nan 0.000 0.427 5 I N 2.012 122.701 120.570 0.198 0.000 3.042 5 I HA 0.376 4.546 4.170 0.000 0.000 0.310 5 I C 0.648 176.826 176.117 0.101 0.000 1.117 5 I CA -0.976 60.437 61.300 0.188 0.000 1.003 5 I CB 1.735 39.873 38.000 0.231 0.000 1.228 5 I HN 0.723 nan 8.210 nan 0.000 0.443 6 T N 0.292 114.807 114.554 -0.066 0.000 2.904 6 T HA 0.303 4.653 4.350 0.000 0.000 0.290 6 T C 1.118 175.751 174.700 -0.112 0.000 1.018 6 T CA -0.481 61.414 62.100 -0.342 0.000 1.075 6 T CB 0.967 69.638 68.868 -0.328 0.000 0.986 6 T HN 0.530 nan 8.240 nan 0.000 0.523 7 L N 1.431 122.551 121.223 -0.171 0.000 2.012 7 L HA -0.032 4.308 4.340 0.000 0.000 0.210 7 L C 2.564 179.455 176.870 0.036 0.000 1.073 7 L CA 2.270 57.074 54.840 -0.061 0.000 0.748 7 L CB -1.025 40.976 42.059 -0.097 0.000 0.891 7 L HN 0.939 nan 8.230 nan 0.000 0.431 8 K N -0.468 119.914 120.400 -0.029 0.000 2.026 8 K HA -0.199 4.121 4.320 0.000 0.000 0.208 8 K C 1.806 178.430 176.600 0.039 0.000 1.048 8 K CA 2.143 58.431 56.287 0.003 0.000 0.929 8 K CB -0.478 31.997 32.500 -0.041 0.000 0.713 8 K HN 0.490 nan 8.250 nan 0.000 0.439 9 D N -0.652 119.764 120.400 0.027 0.000 2.178 9 D HA -0.168 4.472 4.640 0.000 0.000 0.202 9 D C 1.743 178.105 176.300 0.102 0.000 0.974 9 D CA 1.023 55.048 54.000 0.042 0.000 0.841 9 D CB -0.168 40.647 40.800 0.024 0.000 0.953 9 D HN 0.311 nan 8.370 nan 0.000 0.478 10 Y N 1.943 122.265 120.300 0.037 0.000 2.224 10 Y HA -0.161 4.389 4.550 -0.000 0.000 0.289 10 Y C 2.340 178.356 175.900 0.194 0.000 1.146 10 Y CA 1.474 59.665 58.100 0.151 0.000 1.182 10 Y CB -0.173 38.363 38.460 0.127 0.000 0.983 10 Y HN -0.074 nan 8.280 nan 0.000 0.524 11 A N 0.169 123.181 122.820 0.321 0.000 1.877 11 A HA -0.193 4.127 4.320 0.000 0.000 0.216 11 A C 2.243 179.874 177.584 0.079 0.000 1.186 11 A CA 1.808 53.978 52.037 0.221 0.000 0.620 11 A CB -0.724 18.373 19.000 0.161 0.000 0.822 11 A HN 0.471 nan 8.150 nan 0.000 0.443 12 M N -0.685 118.930 119.600 0.026 0.000 2.106 12 M HA -0.198 4.282 4.480 0.000 0.000 0.259 12 M C 2.261 178.490 176.300 -0.119 0.000 1.068 12 M CA 2.230 57.509 55.300 -0.035 0.000 1.100 12 M CB -0.995 31.576 32.600 -0.049 0.000 1.351 12 M HN 0.655 nan 8.290 nan 0.000 0.404 13 R N -0.695 119.675 120.500 -0.217 0.000 2.062 13 R HA -0.097 4.243 4.340 0.000 0.000 0.226 13 R C 1.743 177.662 176.300 -0.636 0.000 1.125 13 R CA 1.539 57.348 56.100 -0.485 0.000 0.966 13 R CB -0.157 29.686 30.300 -0.760 0.000 0.861 13 R HN 0.202 nan 8.270 nan 0.000 0.433 14 F N 0.083 119.909 119.950 -0.206 0.000 2.714 14 F HA 0.409 4.936 4.527 0.000 0.000 0.294 14 F C 0.777 176.541 175.800 -0.060 0.000 1.120 14 F CA 0.683 58.586 58.000 -0.162 0.000 1.398 14 F CB 0.753 39.599 39.000 -0.257 0.000 1.120 14 F HN 0.317 nan 8.300 nan 0.000 0.589 15 G N 0.915 109.782 108.800 0.112 0.000 3.019 15 G HA2 -0.207 3.754 3.960 0.000 0.000 0.686 15 G HA3 -0.207 3.754 3.960 0.000 0.000 0.686 15 G C 0.337 175.317 174.900 0.133 0.000 1.056 15 G CA -0.429 44.727 45.100 0.094 0.000 0.774 15 G HN 0.223 nan 8.290 nan 0.000 0.583 16 Q N 0.334 120.199 119.800 0.109 0.000 2.315 16 Q HA -0.243 4.097 4.340 0.000 0.000 0.213 16 Q C 2.728 178.790 176.000 0.103 0.000 0.994 16 Q CA 2.452 58.320 55.803 0.108 0.000 0.906 16 Q CB -0.223 28.563 28.738 0.080 0.000 0.918 16 Q HN 0.815 nan 8.270 nan 0.000 0.427 17 T N 1.068 115.678 114.554 0.093 0.000 2.701 17 T HA -0.178 4.172 4.350 0.000 0.000 0.263 17 T C 1.753 176.503 174.700 0.084 0.000 1.040 17 T CA 1.675 63.824 62.100 0.081 0.000 1.147 17 T CB -0.189 68.719 68.868 0.067 0.000 0.865 17 T HN 0.452 nan 8.240 nan 0.000 0.426 18 K N 1.000 121.459 120.400 0.099 0.000 2.217 18 K HA -0.042 4.278 4.320 0.000 0.000 0.202 18 K C 2.102 178.758 176.600 0.093 0.000 1.051 18 K CA 1.355 57.689 56.287 0.079 0.000 0.952 18 K CB -0.500 32.040 32.500 0.067 0.000 0.736 18 K HN 0.152 nan 8.250 nan 0.000 0.453 19 T N 1.189 115.845 114.554 0.169 0.000 2.652 19 T HA -0.153 4.197 4.350 0.000 0.000 0.267 19 T C 2.076 176.813 174.700 0.062 0.000 1.039 19 T CA 1.694 63.914 62.100 0.200 0.000 1.153 19 T CB -0.418 68.620 68.868 0.283 0.000 0.863 19 T HN 0.488 nan 8.240 nan 0.000 0.428 20 A N 1.512 124.367 122.820 0.058 0.000 1.930 20 A HA -0.071 4.249 4.320 0.000 0.000 0.217 20 A C 2.271 179.854 177.584 -0.001 0.000 1.175 20 A CA 1.423 53.475 52.037 0.025 0.000 0.627 20 A CB -0.416 18.616 19.000 0.053 0.000 0.815 20 A HN 0.252 nan 8.150 nan 0.000 0.443 21 K N 0.092 120.500 120.400 0.014 0.000 2.103 21 K HA -0.149 4.171 4.320 0.000 0.000 0.204 21 K C 1.120 177.709 176.600 -0.018 0.000 1.052 21 K CA 1.646 57.932 56.287 -0.003 0.000 0.945 21 K CB -0.448 32.060 32.500 0.014 0.000 0.722 21 K HN 0.334 nan 8.250 nan 0.000 0.443 22 D N 0.826 121.216 120.400 -0.016 0.000 2.144 22 D HA -0.115 4.525 4.640 0.000 0.000 0.199 22 D C 1.575 177.842 176.300 -0.055 0.000 0.984 22 D CA 0.818 54.795 54.000 -0.038 0.000 0.834 22 D CB 0.106 40.879 40.800 -0.045 0.000 0.955 22 D HN 0.206 nan 8.370 nan 0.000 0.465 23 L N -0.338 120.847 121.223 -0.063 0.000 2.629 23 L HA 0.202 4.543 4.340 0.000 0.000 0.230 23 L C 0.818 177.653 176.870 -0.059 0.000 1.151 23 L CA -0.010 54.789 54.840 -0.067 0.000 0.924 23 L CB -0.135 41.878 42.059 -0.077 0.000 1.137 23 L HN 0.065 nan 8.230 nan 0.000 0.457 24 G N 1.581 110.346 108.800 -0.058 0.000 2.371 24 G HA2 -0.231 3.729 3.960 0.000 0.000 0.299 24 G HA3 -0.231 3.729 3.960 0.000 0.000 0.299 24 G C 0.058 174.886 174.900 -0.120 0.000 1.014 24 G CA 0.609 45.663 45.100 -0.077 0.000 1.097 24 G HN 0.328 nan 8.290 nan 0.000 0.512 25 V N -3.845 115.999 119.914 -0.117 0.000 3.119 25 V HA 0.902 5.022 4.120 0.000 0.000 0.309 25 V C -0.030 175.963 176.094 -0.168 0.000 1.304 25 V CA -2.337 59.856 62.300 -0.178 0.000 1.057 25 V CB 0.965 32.733 31.823 -0.092 0.000 1.150 25 V HN 0.253 nan 8.190 nan 0.000 0.474 26 Y N 0.575 120.880 120.300 0.009 0.000 2.308 26 Y HA 0.431 4.981 4.550 -0.000 0.000 0.329 26 Y C 1.664 177.573 175.900 0.015 0.000 1.111 26 Y CA 0.303 58.410 58.100 0.011 0.000 1.179 26 Y CB 1.335 39.801 38.460 0.009 0.000 1.201 26 Y HN 0.866 nan 8.280 nan 0.000 0.483 27 Q N 1.348 121.273 119.800 0.209 0.000 2.133 27 Q HA -0.260 4.080 4.340 0.000 0.000 0.208 27 Q C 1.719 177.783 176.000 0.107 0.000 0.991 27 Q CA 2.850 58.727 55.803 0.124 0.000 0.867 27 Q CB 0.038 28.834 28.738 0.096 0.000 0.911 27 Q HN 0.913 nan 8.270 nan 0.000 0.417 28 S N 0.528 116.295 115.700 0.110 0.000 2.374 28 S HA -0.226 4.244 4.470 0.000 0.000 0.227 28 S C 2.091 176.739 174.600 0.080 0.000 1.037 28 S CA 1.117 59.360 58.200 0.072 0.000 1.024 28 S CB -0.788 62.434 63.200 0.038 0.000 0.861 28 S HN 0.581 nan 8.310 nan 0.000 0.456 29 A N 2.629 125.514 122.820 0.109 0.000 1.865 29 A HA -0.050 4.270 4.320 0.000 0.000 0.217 29 A C 2.192 179.814 177.584 0.063 0.000 1.191 29 A CA 1.617 53.705 52.037 0.085 0.000 0.623 29 A CB -0.817 18.236 19.000 0.087 0.000 0.826 29 A HN 0.427 nan 8.150 nan 0.000 0.444 30 I N 0.911 121.520 120.570 0.064 0.000 2.118 30 I HA -0.298 3.872 4.170 0.000 0.000 0.241 30 I C 2.417 178.569 176.117 0.058 0.000 1.070 30 I CA 1.908 63.239 61.300 0.053 0.000 1.327 30 I CB -1.768 36.269 38.000 0.062 0.000 1.034 30 I HN 0.560 nan 8.210 nan 0.000 0.405 31 N N 1.605 120.344 118.700 0.066 0.000 2.069 31 N HA -0.226 4.514 4.740 0.000 0.000 0.191 31 N C 1.711 177.276 175.510 0.091 0.000 1.031 31 N CA 1.714 54.807 53.050 0.072 0.000 0.852 31 N CB 0.121 38.642 38.487 0.057 0.000 1.018 31 N HN 0.477 nan 8.380 nan 0.000 0.423 32 K N 0.697 121.144 120.400 0.077 0.000 2.097 32 K HA -0.037 4.283 4.320 0.000 0.000 0.206 32 K C 2.241 178.897 176.600 0.093 0.000 1.049 32 K CA 1.105 57.449 56.287 0.095 0.000 0.933 32 K CB -0.481 32.061 32.500 0.070 0.000 0.717 32 K HN 0.158 nan 8.250 nan 0.000 0.442 33 A N 2.837 125.693 122.820 0.060 0.000 1.873 33 A HA -0.179 4.141 4.320 0.000 0.000 0.218 33 A C 2.337 179.936 177.584 0.025 0.000 1.193 33 A CA 1.645 53.703 52.037 0.035 0.000 0.629 33 A CB -0.670 18.342 19.000 0.019 0.000 0.826 33 A HN 0.229 nan 8.150 nan 0.000 0.447 34 I N -1.512 119.080 120.570 0.036 0.000 2.090 34 I HA -0.277 3.893 4.170 0.000 0.000 0.236 34 I C 2.604 178.731 176.117 0.016 0.000 1.064 34 I CA 1.951 63.264 61.300 0.021 0.000 1.324 34 I CB -1.191 36.834 38.000 0.041 0.000 1.044 34 I HN 0.562 nan 8.210 nan 0.000 0.399 35 H N 1.617 120.690 119.070 0.004 0.000 2.321 35 H HA -0.223 4.333 4.556 0.000 0.000 0.295 35 H C 2.190 177.519 175.328 0.002 0.000 1.102 35 H CA 2.239 58.289 56.048 0.003 0.000 1.266 35 H CB 0.161 29.927 29.762 0.006 0.000 1.363 35 H HN 0.352 nan 8.280 nan 0.000 0.492 36 A N -0.066 122.769 122.820 0.025 0.000 1.978 36 A HA -0.056 4.264 4.320 0.000 0.000 0.220 36 A C 2.115 179.653 177.584 -0.077 0.000 1.170 36 A CA 1.993 54.024 52.037 -0.009 0.000 0.636 36 A CB -0.856 18.169 19.000 0.041 0.000 0.810 36 A HN 0.811 nan 8.150 nan 0.000 0.448 37 G N -1.582 107.169 108.800 -0.083 0.000 2.131 37 G HA2 -0.222 3.739 3.960 0.000 0.000 0.223 37 G HA3 -0.222 3.739 3.960 0.000 0.000 0.223 37 G C 0.129 175.003 174.900 -0.043 0.000 0.990 37 G CA 0.072 45.126 45.100 -0.077 0.000 0.671 37 G HN 0.695 nan 8.290 nan 0.000 0.521 38 R N 0.037 120.521 120.500 -0.027 0.000 2.694 38 R HA 0.326 4.666 4.340 0.000 0.000 0.268 38 R C 0.077 176.361 176.300 -0.027 0.000 1.061 38 R CA -0.033 56.062 56.100 -0.008 0.000 1.133 38 R CB 0.595 30.897 30.300 0.003 0.000 1.020 38 R HN 0.251 nan 8.270 nan 0.000 0.475 39 K N 2.553 122.960 120.400 0.013 0.000 2.180 39 K HA 0.249 4.569 4.320 0.000 0.000 0.250 39 K C -0.411 176.237 176.600 0.080 0.000 1.135 39 K CA -0.005 56.302 56.287 0.033 0.000 1.037 39 K CB 0.035 32.622 32.500 0.144 0.000 1.624 39 K HN 0.320 nan 8.250 nan 0.000 0.382 40 I N 2.279 122.791 120.570 -0.097 0.000 2.441 40 I HA 0.374 4.544 4.170 0.000 0.000 0.295 40 I C -0.562 175.412 176.117 -0.238 0.000 0.994 40 I CA -0.666 60.609 61.300 -0.041 0.000 1.144 40 I CB 0.861 38.827 38.000 -0.056 0.000 1.314 40 I HN 0.218 nan 8.210 nan 0.000 0.445 41 F N 6.096 126.024 119.950 -0.037 0.000 2.547 41 F HA 0.561 5.088 4.527 -0.000 0.000 0.316 41 F C -0.718 175.005 175.800 -0.129 0.000 1.121 41 F CA -0.740 57.224 58.000 -0.060 0.000 0.911 41 F CB 1.549 40.523 39.000 -0.044 0.000 1.179 41 F HN 0.056 nan 8.300 nan 0.000 0.443 42 L N 2.253 123.478 121.223 0.003 0.000 2.322 42 L HA 0.642 4.982 4.340 0.000 0.000 0.279 42 L C 0.098 176.855 176.870 -0.189 0.000 1.036 42 L CA -0.309 54.418 54.840 -0.188 0.000 0.807 42 L CB 1.804 43.619 42.059 -0.407 0.000 1.226 42 L HN 0.541 nan 8.230 nan 0.000 0.433 43 T N 3.954 118.248 114.554 -0.434 0.000 2.797 43 T HA 0.683 5.033 4.350 0.000 0.000 0.279 43 T C -0.142 174.356 174.700 -0.336 0.000 0.991 43 T CA -0.211 61.608 62.100 -0.468 0.000 0.979 43 T CB 0.842 69.117 68.868 -0.987 0.000 0.943 43 T HN 0.283 nan 8.240 nan 0.000 0.444 44 I N 3.551 124.044 120.570 -0.129 0.000 2.382 44 I HA 0.328 4.498 4.170 0.000 0.000 0.285 44 I C 0.185 176.299 176.117 -0.005 0.000 1.007 44 I CA -1.055 60.225 61.300 -0.034 0.000 1.142 44 I CB 1.039 39.070 38.000 0.051 0.000 1.289 44 I HN 0.454 nan 8.210 nan 0.000 0.453 45 N N 3.440 122.149 118.700 0.015 0.000 2.371 45 N HA 0.123 4.863 4.740 0.000 0.000 0.243 45 N C 1.241 176.774 175.510 0.038 0.000 1.287 45 N CA 0.120 53.198 53.050 0.046 0.000 0.911 45 N CB 1.151 39.685 38.487 0.077 0.000 1.142 45 N HN 0.764 nan 8.380 nan 0.000 0.451 46 A N 0.959 123.802 122.820 0.038 0.000 1.958 46 A HA -0.235 4.085 4.320 0.000 0.000 0.221 46 A C 1.358 178.959 177.584 0.029 0.000 1.178 46 A CA 2.221 54.277 52.037 0.032 0.000 0.642 46 A CB -0.454 18.564 19.000 0.030 0.000 0.816 46 A HN 0.819 nan 8.150 nan 0.000 0.453 47 D N -2.849 117.569 120.400 0.030 0.000 2.340 47 D HA 0.293 4.933 4.640 0.000 0.000 0.220 47 D C 1.170 177.484 176.300 0.023 0.000 1.039 47 D CA 1.232 55.247 54.000 0.024 0.000 0.866 47 D CB -0.219 40.594 40.800 0.023 0.000 0.913 47 D HN 0.833 nan 8.370 nan 0.000 0.523 48 G N 0.169 108.984 108.800 0.025 0.000 2.278 48 G HA2 -0.240 3.720 3.960 0.000 0.000 0.210 48 G HA3 -0.240 3.720 3.960 0.000 0.000 0.210 48 G C 0.382 175.290 174.900 0.013 0.000 1.000 48 G CA 0.132 45.243 45.100 0.018 0.000 0.635 48 G HN 0.682 nan 8.290 nan 0.000 0.495 49 S N 0.180 115.895 115.700 0.025 0.000 2.572 49 S HA 0.624 5.094 4.470 0.000 0.000 0.279 49 S C 0.211 174.830 174.600 0.031 0.000 1.341 49 S CA 0.223 58.443 58.200 0.033 0.000 1.043 49 S CB 2.239 65.470 63.200 0.051 0.000 0.887 49 S HN 1.331 nan 8.310 nan 0.000 0.516 50 V N 2.033 121.959 119.914 0.019 0.000 2.914 50 V HA 0.801 4.921 4.120 0.000 0.000 0.314 50 V C -0.819 175.304 176.094 0.049 0.000 1.084 50 V CA -1.099 61.179 62.300 -0.037 0.000 0.963 50 V CB 0.961 32.720 31.823 -0.107 0.000 1.025 50 V HN 1.051 nan 8.190 nan 0.000 0.432 51 Y N 0.197 120.458 120.300 -0.066 0.000 2.609 51 Y HA 0.956 5.506 4.550 0.000 0.000 0.336 51 Y C -0.625 175.238 175.900 -0.063 0.000 1.129 51 Y CA -1.165 56.900 58.100 -0.059 0.000 1.040 51 Y CB 1.439 39.877 38.460 -0.035 0.000 1.310 51 Y HN 0.945 nan 8.280 nan 0.000 0.460 52 A N 1.475 124.369 122.820 0.124 0.000 2.454 52 A HA 0.864 5.184 4.320 0.000 0.000 0.302 52 A C -1.392 176.277 177.584 0.142 0.000 1.079 52 A CA -0.850 51.210 52.037 0.037 0.000 0.731 52 A CB 1.841 20.813 19.000 -0.047 0.000 1.299 52 A HN 0.820 nan 8.150 nan 0.000 0.413 53 E N 0.226 120.508 120.200 0.137 0.000 2.356 53 E HA 0.399 4.749 4.350 0.000 0.000 0.275 53 E C -1.293 175.399 176.600 0.153 0.000 0.904 53 E CA -0.643 55.847 56.400 0.149 0.000 0.757 53 E CB 2.602 32.405 29.700 0.171 0.000 1.232 53 E HN 0.719 nan 8.360 nan 0.000 0.442 54 E N 1.798 122.069 120.200 0.117 0.000 2.204 54 E HA 0.479 4.829 4.350 0.000 0.000 0.276 54 E C -1.354 175.320 176.600 0.122 0.000 0.974 54 E CA -0.653 55.822 56.400 0.125 0.000 0.815 54 E CB 1.414 31.162 29.700 0.081 0.000 1.119 54 E HN 0.156 nan 8.360 nan 0.000 0.393 55 V N 3.948 123.955 119.914 0.156 0.000 2.823 55 V HA 0.527 4.647 4.120 0.000 0.000 0.312 55 V C -0.902 175.259 176.094 0.112 0.000 1.072 55 V CA -0.746 61.624 62.300 0.117 0.000 0.937 55 V CB 2.035 33.935 31.823 0.128 0.000 1.013 55 V HN 0.739 nan 8.190 nan 0.000 0.430 56 K N 3.044 123.498 120.400 0.089 0.000 2.542 56 K HA 0.608 4.928 4.320 0.000 0.000 0.259 56 K C -3.051 173.612 176.600 0.105 0.000 0.932 56 K CA -1.704 54.638 56.287 0.091 0.000 0.820 56 K CB 1.462 34.012 32.500 0.084 0.000 1.345 56 K HN 0.433 nan 8.250 nan 0.000 0.432 57 P HA 0.078 nan 4.420 nan 0.000 0.267 57 P C -1.229 176.167 177.300 0.160 0.000 1.200 57 P CA -0.003 63.161 63.100 0.107 0.000 0.772 57 P CB 0.220 31.952 31.700 0.054 0.000 0.855 58 F N 3.307 123.260 119.950 0.005 0.000 2.573 58 F HA 0.500 5.028 4.527 0.001 0.000 0.316 58 F C -2.441 173.360 175.800 0.002 0.000 1.148 58 F CA -1.865 56.138 58.000 0.004 0.000 0.940 58 F CB 1.343 40.343 39.000 0.001 0.000 1.214 58 F HN 0.271 nan 8.300 nan 0.000 0.448 59 P HA 0.643 nan 4.420 nan 0.000 0.301 59 P C -1.392 175.710 177.300 -0.329 0.000 1.309 59 P CA -0.726 61.784 63.100 -0.984 0.000 0.782 59 P CB 1.936 33.050 31.700 -0.976 0.000 1.282 60 S N -1.507 114.045 115.700 -0.247 0.000 3.015 60 S HA 0.500 4.970 4.470 0.000 0.000 0.135 60 S C -0.564 174.001 174.600 -0.059 0.000 0.774 60 S CA 0.261 58.399 58.200 -0.105 0.000 0.845 60 S CB -1.597 61.577 63.200 -0.043 0.000 1.565 60 S HN 1.121 nan 8.310 nan 0.000 0.576 61 N N 0.000 118.659 118.700 -0.068 0.000 1.763 61 N HA 0.000 4.740 4.740 0.000 0.000 0.220 61 N CA 0.000 53.035 53.050 -0.026 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